Entering Gaussian System, Link 0=g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/itorrence/job_46873066/Gau-2810201.inp" -scrdir="/scratch/itorrence/job_46873066/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 2810202. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Mar-2026 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=32GB ---------------------------------------------------------------------- # irc=(reverse,calcfc,maxpoints=512,lqa,nogradstop) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=10,22=2,26=3,38=1,42=512,44=3,45=2,108=-1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.63762 1.52142 0.84615 C -2.67984 -1.44651 -0.28552 C -3.89372 -1.2313 -0.82763 C -4.07538 -0.21454 -1.92213 C -4.73658 1.09722 -1.44189 C -3.81443 1.85073 -0.50446 H -1.83647 -0.88452 -0.68881 H -3.11093 0.02502 -2.38077 H -4.7071 -0.6318 -2.71498 H -4.94702 1.72683 -2.31183 H -5.70212 0.88774 -0.97232 H -2.89358 2.19399 -0.98582 C -2.41352 1.9689 1.55926 H -1.78378 1.08334 1.71202 H -1.82906 2.68892 0.98531 H -2.63815 2.3634 2.5538 C -4.69359 0.89981 1.6822 H -4.25069 0.1413 2.3338 H -5.10154 1.66587 2.35586 H -5.50601 0.45412 1.11441 C -5.12043 -2.01359 -0.44715 H -5.28989 -2.81886 -1.17156 H -5.04224 -2.47827 0.53691 H -6.02472 -1.3962 -0.46277 C -2.33058 -2.46545 0.7613 H -3.11631 -2.52815 1.52329 H -2.30432 -3.46041 0.29791 C -0.98485 -2.20231 1.45843 H -1.03269 -1.25362 2.00618 H -0.8438 -2.98467 2.21494 C 0.98677 -1.09413 0.45336 H 0.70736 -0.24128 1.0759 C 0.21345 -2.18862 0.53873 C 0.45991 -3.46636 -0.21447 H -0.2998 -3.62913 -0.98735 H 1.43225 -3.48657 -0.70553 H 0.41038 -4.32627 0.46221 C 2.23309 -0.88517 -0.35185 H 2.08903 -0.03179 -1.02803 N -5.11949 4.33 -0.38214 H -4.38787 2.95743 -0.28478 H 2.43877 -1.74867 -0.98821 C 3.44944 -0.58528 0.54542 H 3.2046 0.24904 1.21152 H 3.6282 -1.45716 1.18784 C 4.70951 -0.26326 -0.21869 C 5.28669 -1.39047 -1.02756 H 6.29575 -1.18845 -1.38605 H 5.32768 -2.30368 -0.42479 H 4.66436 -1.61478 -1.9009 C 5.23925 0.96773 -0.13529 H 4.75076 1.69642 0.50875 C 6.45954 1.46483 -0.82176 H 6.27251 2.41122 -1.33084 H 6.87178 0.75874 -1.53906 Cl 7.78347 1.82008 0.36645 H -6.12927 4.22115 -0.35443 H -4.85623 4.96471 0.36639 H -4.88509 4.78192 -1.26153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 512 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637618 1.521420 0.846151 2 6 0 -2.679841 -1.446508 -0.285522 3 6 0 -3.893715 -1.231299 -0.827630 4 6 0 -4.075385 -0.214535 -1.922131 5 6 0 -4.736582 1.097220 -1.441885 6 6 0 -3.814426 1.850731 -0.504463 7 1 0 -1.836467 -0.884518 -0.688807 8 1 0 -3.110927 0.025017 -2.380770 9 1 0 -4.707099 -0.631802 -2.714976 10 1 0 -4.947023 1.726827 -2.311831 11 1 0 -5.702116 0.887735 -0.972320 12 1 0 -2.893577 2.193994 -0.985818 13 6 0 -2.413521 1.968897 1.559258 14 1 0 -1.783778 1.083336 1.712017 15 1 0 -1.829057 2.688923 0.985313 16 1 0 -2.638149 2.363401 2.553804 17 6 0 -4.693589 0.899808 1.682202 18 1 0 -4.250692 0.141302 2.333802 19 1 0 -5.101539 1.665869 2.355859 20 1 0 -5.506010 0.454117 1.114407 21 6 0 -5.120431 -2.013594 -0.447154 22 1 0 -5.289888 -2.818861 -1.171556 23 1 0 -5.042236 -2.478268 0.536910 24 1 0 -6.024716 -1.396196 -0.462767 25 6 0 -2.330581 -2.465453 0.761299 26 1 0 -3.116311 -2.528149 1.523289 27 1 0 -2.304321 -3.460412 0.297910 28 6 0 -0.984845 -2.202309 1.458425 29 1 0 -1.032691 -1.253619 2.006178 30 1 0 -0.843804 -2.984667 2.214940 31 6 0 0.986767 -1.094129 0.453359 32 1 0 0.707364 -0.241281 1.075897 33 6 0 0.213448 -2.188621 0.538726 34 6 0 0.459907 -3.466361 -0.214474 35 1 0 -0.299795 -3.629133 -0.987350 36 1 0 1.432252 -3.486572 -0.705529 37 1 0 0.410378 -4.326275 0.462214 38 6 0 2.233090 -0.885167 -0.351851 39 1 0 2.089034 -0.031789 -1.028029 40 7 0 -5.119487 4.329999 -0.382135 41 1 0 -4.387867 2.957427 -0.284780 42 1 0 2.438769 -1.748674 -0.988213 43 6 0 3.449440 -0.585279 0.545417 44 1 0 3.204598 0.249039 1.211522 45 1 0 3.628197 -1.457163 1.187844 46 6 0 4.709506 -0.263259 -0.218686 47 6 0 5.286694 -1.390474 -1.027561 48 1 0 6.295746 -1.188446 -1.386046 49 1 0 5.327681 -2.303676 -0.424793 50 1 0 4.664355 -1.614781 -1.900901 51 6 0 5.239248 0.967726 -0.135293 52 1 0 4.750759 1.696415 0.508745 53 6 0 6.459538 1.464826 -0.821759 54 1 0 6.272508 2.411216 -1.330840 55 1 0 6.871778 0.758741 -1.539059 56 17 0 7.783472 1.820077 0.366451 57 1 0 -6.129271 4.221149 -0.354427 58 1 0 -4.856231 4.964711 0.366387 59 1 0 -4.885089 4.781916 -1.261527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3259306 0.0735654 0.0647048 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.1478934849 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94845539 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13280774D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 60 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 174 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.24D-01 1.23D-01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 2.18D-02 3.41D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 1.99D-04 1.31D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 6.55D-07 6.14D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 1.33D-09 2.76D-06. 149 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.63D-12 6.37D-08. 3 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.72D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1022 with 180 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.79159 -14.59480 -10.48042 -10.40367 -10.39785 Alpha occ. eigenvalues -- -10.39747 -10.38970 -10.36773 -10.36720 -10.36025 Alpha occ. eigenvalues -- -10.35305 -10.34773 -10.34644 -10.34132 -10.34059 Alpha occ. eigenvalues -- -10.33068 -10.32782 -10.32520 -10.31957 -10.31948 Alpha occ. eigenvalues -- -10.31340 -10.30695 -9.56998 -7.30979 -7.30017 Alpha occ. eigenvalues -- -7.30000 -1.07676 -1.02634 -0.96570 -0.94231 Alpha occ. eigenvalues -- -0.93594 -0.92122 -0.90598 -0.88194 -0.87729 Alpha occ. eigenvalues -- -0.85150 -0.83919 -0.80919 -0.79711 -0.78679 Alpha occ. eigenvalues -- -0.77421 -0.74542 -0.71702 -0.69892 -0.68793 Alpha occ. eigenvalues -- -0.66957 -0.66884 -0.65280 -0.64242 -0.63664 Alpha occ. eigenvalues -- -0.62182 -0.61444 -0.60652 -0.59508 -0.58877 Alpha occ. eigenvalues -- -0.58151 -0.56739 -0.55904 -0.55798 -0.55250 Alpha occ. eigenvalues -- -0.54622 -0.54304 -0.54006 -0.52845 -0.52071 Alpha occ. eigenvalues -- -0.51668 -0.51250 -0.50954 -0.50472 -0.50256 Alpha occ. eigenvalues -- -0.49112 -0.49053 -0.48463 -0.48066 -0.47172 Alpha occ. eigenvalues -- -0.46455 -0.46190 -0.45971 -0.45559 -0.44684 Alpha occ. eigenvalues -- -0.43965 -0.43313 -0.42692 -0.42038 -0.40900 Alpha occ. eigenvalues -- -0.35849 -0.35772 -0.35298 -0.33337 -0.31782 Alpha virt. eigenvalues -- -0.21667 -0.13093 -0.10479 -0.09680 -0.09436 Alpha virt. eigenvalues -- -0.08582 -0.07595 -0.07201 -0.06919 -0.06650 Alpha virt. eigenvalues -- -0.06283 -0.06168 -0.05593 -0.04649 -0.04482 Alpha virt. eigenvalues -- -0.04121 -0.03815 -0.03646 -0.03184 -0.03135 Alpha virt. eigenvalues -- -0.02796 -0.02539 -0.02240 -0.01928 -0.01592 Alpha virt. eigenvalues -- -0.01172 -0.01003 -0.00748 -0.00439 -0.00398 Alpha virt. eigenvalues -- 0.00205 0.00431 0.00786 0.01043 0.01106 Alpha virt. eigenvalues -- 0.01374 0.01448 0.01901 0.02057 0.02414 Alpha virt. eigenvalues -- 0.02700 0.03061 0.03350 0.03615 0.03775 Alpha virt. eigenvalues -- 0.03998 0.04330 0.04629 0.05210 0.05231 Alpha virt. eigenvalues -- 0.05828 0.05894 0.06216 0.06328 0.06646 Alpha virt. eigenvalues -- 0.06828 0.06871 0.07358 0.07701 0.08003 Alpha virt. eigenvalues -- 0.08235 0.08460 0.08742 0.09230 0.09415 Alpha virt. eigenvalues -- 0.09573 0.09790 0.10039 0.10357 0.10719 Alpha virt. eigenvalues -- 0.10929 0.11014 0.11383 0.11601 0.11683 Alpha virt. eigenvalues -- 0.12146 0.12572 0.12747 0.12856 0.12991 Alpha virt. eigenvalues -- 0.13320 0.13716 0.14010 0.14121 0.14247 Alpha virt. eigenvalues -- 0.14439 0.14615 0.14748 0.15061 0.15226 Alpha virt. eigenvalues -- 0.15266 0.15788 0.16042 0.16223 0.16420 Alpha virt. eigenvalues -- 0.16538 0.16734 0.17293 0.17452 0.17755 Alpha virt. eigenvalues -- 0.18196 0.18499 0.18611 0.18889 0.19594 Alpha virt. eigenvalues -- 0.19758 0.20191 0.20524 0.20633 0.21004 Alpha virt. eigenvalues -- 0.21487 0.22058 0.22206 0.22528 0.22718 Alpha virt. eigenvalues -- 0.23133 0.23506 0.23799 0.24377 0.24733 Alpha virt. eigenvalues -- 0.25122 0.25800 0.25943 0.26445 0.26460 Alpha virt. eigenvalues -- 0.27260 0.27354 0.27991 0.28268 0.29119 Alpha virt. eigenvalues -- 0.29826 0.30202 0.30614 0.31014 0.31593 Alpha virt. eigenvalues -- 0.31996 0.33119 0.33260 0.33745 0.34444 Alpha virt. eigenvalues -- 0.35054 0.35997 0.36856 0.37782 0.38309 Alpha virt. eigenvalues -- 0.39244 0.40706 0.44986 0.45849 0.52291 Alpha virt. eigenvalues -- 0.54442 0.54991 0.55140 0.56622 0.56921 Alpha virt. eigenvalues -- 0.57434 0.58034 0.58832 0.59221 0.60005 Alpha virt. eigenvalues -- 0.60661 0.61125 0.61429 0.61830 0.62459 Alpha virt. eigenvalues -- 0.62580 0.63264 0.64046 0.64182 0.64262 Alpha virt. eigenvalues -- 0.64522 0.65560 0.65744 0.65944 0.66129 Alpha virt. eigenvalues -- 0.66674 0.67218 0.67505 0.68124 0.68359 Alpha virt. eigenvalues -- 0.69201 0.69526 0.69889 0.70365 0.71021 Alpha virt. eigenvalues -- 0.72021 0.72501 0.72969 0.73504 0.73781 Alpha virt. eigenvalues -- 0.74695 0.75090 0.75341 0.75794 0.76488 Alpha virt. eigenvalues -- 0.77174 0.77449 0.78705 0.79281 0.79673 Alpha virt. eigenvalues -- 0.79984 0.80665 0.81685 0.82776 0.83361 Alpha virt. eigenvalues -- 0.83850 0.84055 0.85230 0.86038 0.86352 Alpha virt. eigenvalues -- 0.87681 0.87846 0.88531 0.89117 0.89367 Alpha virt. eigenvalues -- 0.90233 0.90758 0.91020 0.91575 0.91662 Alpha virt. eigenvalues -- 0.92364 0.93035 0.93233 0.94016 0.94408 Alpha virt. eigenvalues -- 0.94965 0.95258 0.95852 0.96142 0.96916 Alpha virt. eigenvalues -- 0.97522 0.97810 0.98661 0.99274 0.99752 Alpha virt. eigenvalues -- 1.00065 1.00874 1.01310 1.01669 1.03293 Alpha virt. eigenvalues -- 1.03746 1.04852 1.05229 1.05980 1.07099 Alpha virt. eigenvalues -- 1.07492 1.08123 1.08709 1.08876 1.09476 Alpha virt. eigenvalues -- 1.09811 1.11086 1.11829 1.12565 1.13045 Alpha virt. eigenvalues -- 1.14146 1.14586 1.15547 1.17027 1.17933 Alpha virt. eigenvalues -- 1.19044 1.19364 1.20228 1.20978 1.22295 Alpha virt. eigenvalues -- 1.22854 1.23721 1.25349 1.25995 1.26241 Alpha virt. eigenvalues -- 1.26724 1.27940 1.28525 1.29294 1.30056 Alpha virt. eigenvalues -- 1.32077 1.33116 1.33928 1.35603 1.36002 Alpha virt. eigenvalues -- 1.37859 1.38968 1.39543 1.44209 1.44911 Alpha virt. eigenvalues -- 1.46902 1.47348 1.47780 1.48996 1.50796 Alpha virt. eigenvalues -- 1.55888 1.56780 1.57205 1.58665 1.60474 Alpha virt. eigenvalues -- 1.61557 1.64169 1.64607 1.65110 1.67784 Alpha virt. eigenvalues -- 1.68336 1.69496 1.69738 1.72335 1.72677 Alpha virt. eigenvalues -- 1.72929 1.73821 1.74448 1.74847 1.75605 Alpha virt. eigenvalues -- 1.76037 1.77351 1.78274 1.78534 1.79079 Alpha virt. eigenvalues -- 1.80525 1.80716 1.81436 1.81954 1.82878 Alpha virt. eigenvalues -- 1.83373 1.84686 1.85577 1.85790 1.88791 Alpha virt. eigenvalues -- 1.89355 1.90534 1.90733 1.91388 1.91477 Alpha virt. eigenvalues -- 1.92812 1.93166 1.94986 1.96903 1.97004 Alpha virt. eigenvalues -- 1.97398 1.98189 1.98321 1.98774 1.99493 Alpha virt. eigenvalues -- 1.99996 2.01068 2.01260 2.02201 2.02505 Alpha virt. eigenvalues -- 2.03338 2.04416 2.04518 2.05755 2.06360 Alpha virt. eigenvalues -- 2.07047 2.08048 2.08411 2.08553 2.10230 Alpha virt. eigenvalues -- 2.10562 2.10897 2.11557 2.12125 2.12298 Alpha virt. eigenvalues -- 2.12669 2.12888 2.13523 2.14961 2.16266 Alpha virt. eigenvalues -- 2.16410 2.17048 2.18389 2.20603 2.20793 Alpha virt. eigenvalues -- 2.21332 2.21994 2.22660 2.23140 2.23641 Alpha virt. eigenvalues -- 2.24350 2.25852 2.26327 2.27802 2.28184 Alpha virt. eigenvalues -- 2.28681 2.29489 2.30296 2.31790 2.33767 Alpha virt. eigenvalues -- 2.34121 2.35189 2.36074 2.37004 2.37894 Alpha virt. eigenvalues -- 2.38956 2.39122 2.40260 2.40776 2.41318 Alpha virt. eigenvalues -- 2.42554 2.44449 2.45028 2.45388 2.47399 Alpha virt. eigenvalues -- 2.47734 2.48188 2.48899 2.49274 2.51027 Alpha virt. eigenvalues -- 2.51914 2.53071 2.53241 2.54588 2.55242 Alpha virt. eigenvalues -- 2.55773 2.57269 2.57633 2.58268 2.59156 Alpha virt. eigenvalues -- 2.61297 2.62056 2.62827 2.63401 2.64364 Alpha virt. eigenvalues -- 2.65052 2.66066 2.66354 2.66937 2.68126 Alpha virt. eigenvalues -- 2.69076 2.69697 2.70741 2.71212 2.71891 Alpha virt. eigenvalues -- 2.72832 2.73974 2.74592 2.76158 2.76592 Alpha virt. eigenvalues -- 2.77693 2.78384 2.78730 2.79198 2.80173 Alpha virt. eigenvalues -- 2.80401 2.80467 2.80655 2.81105 2.82210 Alpha virt. eigenvalues -- 2.82554 2.83012 2.85848 2.86724 2.87824 Alpha virt. eigenvalues -- 2.88566 2.91715 2.98566 2.99618 3.00788 Alpha virt. eigenvalues -- 3.03410 3.04253 3.05789 3.07524 3.16005 Alpha virt. eigenvalues -- 3.16902 3.20749 3.22358 3.23819 3.24572 Alpha virt. eigenvalues -- 3.25968 3.27339 3.27785 3.28193 3.28610 Alpha virt. eigenvalues -- 3.29275 3.30142 3.30940 3.33526 3.34178 Alpha virt. eigenvalues -- 3.35421 3.35968 3.38145 3.38761 3.39757 Alpha virt. eigenvalues -- 3.40803 3.41346 3.41637 3.42009 3.42394 Alpha virt. eigenvalues -- 3.43842 3.44563 3.45660 3.46418 3.47539 Alpha virt. eigenvalues -- 3.48465 3.49847 3.49979 3.52788 3.54609 Alpha virt. eigenvalues -- 4.10526 4.24235 4.27466 4.28986 4.30768 Alpha virt. eigenvalues -- 4.35723 4.39403 4.41135 4.44093 4.45238 Alpha virt. eigenvalues -- 4.47514 4.49049 4.49843 4.52026 4.54449 Alpha virt. eigenvalues -- 4.58292 4.61653 4.64135 4.65373 4.67790 Alpha virt. eigenvalues -- 4.68378 4.71719 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.462965 2 C -0.619368 3 C 0.764743 4 C -0.331985 5 C -0.441840 6 C -0.263120 7 H 0.154863 8 H 0.175291 9 H 0.189028 10 H 0.179002 11 H 0.166413 12 H 0.212829 13 C -0.605804 14 H 0.234284 15 H 0.195092 16 H 0.208692 17 C -0.704607 18 H 0.223005 19 H 0.220219 20 H 0.189487 21 C -0.677230 22 H 0.204643 23 H 0.169711 24 H 0.153509 25 C -0.437903 26 H 0.156929 27 H 0.199500 28 C -0.355968 29 H 0.126864 30 H 0.182806 31 C 0.057265 32 H 0.110969 33 C 0.398672 34 C -0.664749 35 H 0.178656 36 H 0.166967 37 H 0.183019 38 C -0.710833 39 H 0.173635 40 N -0.888885 41 H 0.315235 42 H 0.147414 43 C -0.514976 44 H 0.151756 45 H 0.182201 46 C 0.576173 47 C -0.687422 48 H 0.170320 49 H 0.181572 50 H 0.178500 51 C -0.140681 52 H 0.151326 53 C -0.497781 54 H 0.219053 55 H 0.197062 56 Cl -0.056956 57 H 0.361647 58 H 0.362762 59 H 0.366030 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.462965 2 C -0.464505 3 C 0.764743 4 C 0.032334 5 C -0.096425 6 C 0.264944 13 C 0.032265 17 C -0.071895 21 C -0.149368 25 C -0.081474 28 C -0.046299 31 C 0.168234 33 C 0.398672 34 C -0.136108 38 C -0.389784 40 N 0.201553 43 C -0.181019 46 C 0.576173 47 C -0.157031 51 C 0.010645 53 C -0.081665 56 Cl -0.056956 APT charges: 1 1 C -0.206460 2 C -2.119116 3 C 2.551517 4 C -0.644741 5 C -1.523179 6 C 0.380235 7 H -0.103068 8 H -0.060193 9 H 0.909466 10 H 0.708727 11 H 0.802465 12 H 0.023309 13 C -0.718752 14 H -0.027674 15 H 0.229900 16 H 0.750131 17 C -1.896746 18 H 0.163315 19 H 0.882638 20 H 0.715217 21 C -2.414664 22 H 0.732616 23 H 0.370175 24 H 0.765963 25 C -1.304337 26 H 0.626847 27 H 0.618956 28 C -0.707553 29 H 0.157321 30 H 0.690778 31 C -0.806038 32 H 0.163621 33 C 0.811027 34 C -1.768809 35 H 0.393761 36 H 0.431929 37 H 0.707601 38 C -0.759893 39 H 0.236986 40 N -2.924591 41 H 0.802165 42 H 0.513834 43 C -1.072033 44 H 0.191625 45 H 0.526578 46 C -0.184108 47 C -1.926116 48 H 1.065979 49 H 0.450795 50 H 0.089728 51 C 0.888220 52 H 0.050692 53 C -1.331959 54 H 0.555195 55 H 0.809611 56 Cl -0.038453 57 H 1.345076 58 H 0.713468 59 H 0.711019 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.206460 2 C -2.222184 3 C 2.551517 4 C 0.204532 5 C -0.011987 6 C 1.205709 13 C 0.233605 17 C -0.135576 21 C -0.545910 25 C -0.058534 28 C 0.140545 31 C -0.642418 33 C 0.811027 34 C -0.235518 38 C -0.009073 40 N -0.155028 43 C -0.353830 46 C -0.184108 47 C -0.319614 51 C 0.938912 53 C 0.032847 56 Cl -0.038453 Electronic spatial extent (au): = 16247.6591 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -21.1995 Y= 8.4970 Z= -0.4150 Tot= 22.8427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7419 YY= -90.2099 ZZ= -133.3599 XY= -59.6357 XZ= -12.1059 YZ= -1.9052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.6954 YY= 7.2273 ZZ= -35.9227 XY= -59.6357 XZ= -12.1059 YZ= -1.9052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -719.2464 YYY= 204.5353 ZZZ= 3.3536 XYY= -250.8453 XXY= 192.7570 XXZ= -79.6904 XZZ= -43.4802 YZZ= 28.5489 YYZ= -11.5614 XYZ= -0.0083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16390.8097 YYYY= -2458.1799 ZZZZ= -1011.9155 XXXY= -2020.6249 XXXZ= -375.9690 YYYX= -1089.1541 YYYZ= -89.2211 ZZZX= -15.3487 ZZZY= 1.7342 XXYY= -2275.4130 XXZZ= -2752.5963 YYZZ= -679.3195 XXYZ= -102.3890 YYXZ= 44.9305 ZZXY= -85.7552 N-N= 1.885147893485D+03 E-N=-6.784279783232D+03 KE= 1.289660239991D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 366.634 20.027 393.624 20.716 -4.898 330.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000173 -0.000000213 0.000000459 2 6 0.000001571 -0.000000507 -0.000000245 3 6 -0.000001388 -0.000000433 -0.000001123 4 6 0.000000116 0.000000020 0.000000962 5 6 -0.000000751 0.000001531 0.000000586 6 6 0.000000746 -0.000000775 0.000000684 7 1 -0.000000013 0.000000529 0.000000423 8 1 0.000000428 0.000000035 -0.000000016 9 1 -0.000000261 0.000000221 -0.000000173 10 1 -0.000000474 0.000000450 0.000000256 11 1 0.000000242 0.000000282 0.000000469 12 1 -0.000000396 0.000000489 0.000000079 13 6 0.000000502 0.000000164 -0.000000550 14 1 0.000000493 -0.000000979 0.000000693 15 1 -0.000000072 -0.000000049 0.000000528 16 1 0.000000371 -0.000000383 0.000000746 17 6 -0.000001053 0.000000223 0.000000124 18 1 0.000000178 -0.000000308 0.000000433 19 1 -0.000000368 -0.000000022 0.000000059 20 1 0.000001140 0.000001749 0.000001199 21 6 0.000000263 -0.000000546 0.000000304 22 1 0.000000064 0.000000449 0.000000289 23 1 -0.000000086 0.000000150 0.000000118 24 1 -0.000000318 0.000000399 0.000000042 25 6 -0.000000444 -0.000000653 -0.000001325 26 1 -0.000000155 0.000000117 0.000000366 27 1 -0.000000515 0.000000519 0.000000287 28 6 0.000000054 0.000000079 -0.000000017 29 1 0.000000039 0.000000252 -0.000000389 30 1 0.000000079 -0.000000016 -0.000000247 31 6 0.000000137 0.000000782 0.000000598 32 1 -0.000000047 -0.000000460 -0.000000735 33 6 -0.000000080 -0.000000636 -0.000000260 34 6 -0.000000227 0.000000583 -0.000001061 35 1 0.000000113 0.000000045 -0.000000080 36 1 -0.000000316 -0.000000058 -0.000000115 37 1 -0.000000028 -0.000000510 0.000000077 38 6 -0.000000266 0.000000273 -0.000000212 39 1 0.000000056 -0.000000094 0.000000087 40 7 0.000000359 -0.000001295 0.000002329 41 1 -0.000000107 -0.000000147 -0.000001432 42 1 -0.000000010 -0.000000365 -0.000000614 43 6 0.000000477 0.000000184 -0.000000227 44 1 0.000000002 -0.000000272 -0.000000320 45 1 -0.000000021 -0.000000264 -0.000000161 46 6 -0.000000548 -0.000000788 -0.000000194 47 6 -0.000000183 -0.000000225 -0.000000422 48 1 0.000000015 -0.000000057 -0.000000407 49 1 -0.000000033 -0.000000009 -0.000000448 50 1 -0.000000042 0.000000061 -0.000000249 51 6 0.000000697 0.000000214 -0.000000493 52 1 -0.000000185 0.000000026 -0.000000085 53 6 0.000000065 -0.000000997 0.000000050 54 1 -0.000000036 0.000000385 -0.000000374 55 1 -0.000000213 0.000000212 -0.000000185 56 17 -0.000000043 -0.000000207 -0.000000303 57 1 -0.000000563 -0.000000334 -0.000000253 58 1 0.000001170 0.000000911 0.000000386 59 1 0.000000038 0.000000269 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1687 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.780891 1.498898 0.841687 2 6 0 -2.825532 -1.460741 -0.289725 3 6 0 -4.039630 -1.246404 -0.832592 4 6 0 -4.221058 -0.231467 -1.928389 5 6 0 -4.881534 1.079941 -1.448713 6 6 0 -3.959517 1.834318 -0.511256 7 1 0 -1.981961 -0.899946 -0.694329 8 1 0 -3.256728 0.007358 -2.387660 9 1 0 -4.853142 -0.649683 -2.720392 10 1 0 -5.091038 1.710989 -2.317626 11 1 0 -5.847473 0.872268 -0.979271 12 1 0 -3.035079 2.169174 -0.991677 13 6 0 -2.557753 1.947870 1.553391 14 1 0 -1.924777 1.063507 1.700945 15 1 0 -1.977111 2.671848 0.980620 16 1 0 -2.781942 2.336856 2.550169 17 6 0 -4.839429 0.883127 1.676733 18 1 0 -4.399506 0.131084 2.337876 19 1 0 -5.249446 1.656218 2.341518 20 1 0 -5.649805 0.433947 1.108926 21 6 0 -5.266087 -2.028745 -0.451783 22 1 0 -5.434164 -2.834979 -1.175440 23 1 0 -5.188512 -2.492267 0.532859 24 1 0 -6.170741 -1.411988 -0.469399 25 6 0 -2.476468 -2.479790 0.756876 26 1 0 -3.262142 -2.542652 1.518900 27 1 0 -2.450795 -3.474479 0.292831 28 6 0 -1.130387 -2.217515 1.453563 29 1 0 -1.177613 -1.269158 2.001990 30 1 0 -0.989415 -3.000273 2.209649 31 6 0 0.840854 -1.109258 0.447940 32 1 0 0.561802 -0.256552 1.070881 33 6 0 0.067528 -2.203748 0.533376 34 6 0 0.313807 -3.481473 -0.219914 35 1 0 -0.445976 -3.644324 -0.992701 36 1 0 1.286049 -3.501602 -0.711152 37 1 0 0.264495 -4.341403 0.456762 38 6 0 2.087105 -0.900219 -0.357324 39 1 0 1.943020 -0.046784 -1.033411 40 7 0 -5.272821 4.330230 -0.388040 41 1 0 -4.519816 2.920372 -0.291188 42 1 0 2.292737 -1.763672 -0.993765 43 6 0 3.303465 -0.600412 0.539973 44 1 0 3.058676 0.233914 1.206092 45 1 0 3.482197 -1.472320 1.182375 46 6 0 4.563522 -0.278405 -0.224174 47 6 0 5.140693 -1.405642 -1.033030 48 1 0 6.149754 -1.203606 -1.391474 49 1 0 5.181694 -2.318845 -0.430262 50 1 0 4.518424 -1.629948 -1.906424 51 6 0 5.093269 0.952567 -0.140742 52 1 0 4.604807 1.681256 0.503318 53 6 0 6.313574 1.449688 -0.827204 54 1 0 6.126479 2.396070 -1.336277 55 1 0 6.725793 0.743626 -1.544538 56 17 0 7.637428 1.804898 0.361019 57 1 0 -6.282612 4.223057 -0.361890 58 1 0 -5.012092 4.967976 0.358499 59 1 0 -5.038245 4.781509 -1.267470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3256148 0.0735596 0.0646902 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.9652186945 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.275884 -0.028639 -0.010325 Rot= 1.000000 0.000013 0.000003 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94846959 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13393069D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97585786D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091105 -0.000282656 0.000012785 2 6 0.000019362 0.000033314 0.000048323 3 6 -0.000005417 0.000002813 0.000013553 4 6 0.000010396 -0.000066250 -0.000032702 5 6 0.000041281 -0.000058585 -0.000038764 6 6 0.000298701 -0.000517312 -0.000097493 7 1 -0.000000162 -0.000000473 0.000001234 8 1 0.000000533 -0.000007090 -0.000003224 9 1 -0.000000224 -0.000009788 -0.000000064 10 1 0.000002989 -0.000003348 -0.000007419 11 1 0.000000554 -0.000003229 -0.000004592 12 1 -0.000010753 -0.000030331 0.000005506 13 6 0.000073519 -0.000220097 -0.000001957 14 1 0.000012706 -0.000001987 -0.000016683 15 1 -0.000008808 -0.000010649 0.000006923 16 1 0.000013635 -0.000036617 -0.000001342 17 6 0.000018470 -0.000069097 0.000042994 18 1 -0.000030346 0.000042554 0.000005438 19 1 0.000005879 -0.000007311 -0.000050512 20 1 0.000007287 -0.000012220 0.000006809 21 6 0.000013090 0.000000535 0.000030947 22 1 0.000005639 -0.000002004 0.000005220 23 1 -0.000000993 0.000004053 0.000003717 24 1 0.000000951 -0.000002100 -0.000003595 25 6 0.000003271 0.000030157 0.000036379 26 1 0.000000465 0.000002406 0.000003358 27 1 -0.000001998 0.000003746 0.000001007 28 6 0.000017140 -0.000000312 0.000021948 29 1 0.000003081 -0.000001851 0.000002849 30 1 0.000001177 -0.000001564 0.000000050 31 6 0.000003333 0.000002131 0.000002166 32 1 0.000001174 -0.000001041 0.000000212 33 6 0.000002815 0.000000227 0.000003334 34 6 -0.000003789 0.000002241 -0.000000874 35 1 -0.000000483 -0.000000114 0.000000185 36 1 -0.000000847 0.000000268 -0.000000745 37 1 0.000000309 -0.000000448 0.000000100 38 6 0.000000170 0.000003923 -0.000001336 39 1 -0.000000025 0.000000447 0.000000313 40 7 -0.000299509 0.000623195 0.000007103 41 1 -0.000204055 0.000434353 0.000031281 42 1 -0.000000011 0.000000028 -0.000000997 43 6 0.000001424 0.000001136 -0.000000281 44 1 0.000000197 -0.000000245 -0.000000330 45 1 -0.000000001 -0.000000259 -0.000000252 46 6 -0.000000131 -0.000000603 -0.000001690 47 6 -0.000000124 -0.000000666 -0.000001380 48 1 0.000000111 -0.000000073 -0.000000383 49 1 -0.000000041 -0.000000029 -0.000000517 50 1 0.000000127 0.000000024 -0.000000427 51 6 0.000001577 0.000000178 -0.000000846 52 1 -0.000000061 -0.000000019 -0.000000070 53 6 0.000001048 -0.000000484 -0.000000210 54 1 -0.000000077 0.000000447 -0.000000358 55 1 -0.000000138 0.000000307 -0.000000296 56 17 -0.000004440 -0.000002550 0.000000591 57 1 -0.000033288 0.000053868 -0.000006288 58 1 -0.000031780 0.000063506 -0.000006376 59 1 -0.000016016 0.000045547 -0.000012326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623195 RMS 0.000084587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16867 NET REACTION COORDINATE UP TO THIS POINT = 0.16867 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779093 1.492709 0.841574 2 6 0 -2.825177 -1.459653 -0.288164 3 6 0 -4.039373 -1.246287 -0.831835 4 6 0 -4.220689 -0.232975 -1.928869 5 6 0 -4.880788 1.078592 -1.450144 6 6 0 -3.959368 1.833960 -0.512302 7 1 0 -1.981507 -0.899627 -0.693654 8 1 0 -3.256459 0.005125 -2.388713 9 1 0 -4.853076 -0.652214 -2.720076 10 1 0 -5.089379 1.709980 -2.318912 11 1 0 -5.847213 0.872116 -0.981197 12 1 0 -3.032549 2.163337 -0.991957 13 6 0 -2.555249 1.939458 1.552340 14 1 0 -1.919301 1.055389 1.689997 15 1 0 -1.978672 2.669357 0.982928 16 1 0 -2.777028 2.319268 2.553207 17 6 0 -4.839444 0.881167 1.676287 18 1 0 -4.401776 0.138707 2.349782 19 1 0 -5.255116 1.662040 2.329030 20 1 0 -5.645895 0.424727 1.108676 21 6 0 -5.265505 -2.028832 -0.450641 22 1 0 -5.431462 -2.837051 -1.172590 23 1 0 -5.188944 -2.489881 0.535250 24 1 0 -6.170775 -1.413100 -0.471494 25 6 0 -2.476331 -2.478691 0.758410 26 1 0 -3.261773 -2.541164 1.520698 27 1 0 -2.451664 -3.473275 0.294051 28 6 0 -1.129706 -2.217603 1.454435 29 1 0 -1.176064 -1.269725 2.003775 30 1 0 -0.988745 -3.000985 2.209862 31 6 0 0.841019 -1.109246 0.448056 32 1 0 0.562392 -0.256736 1.071487 33 6 0 0.067685 -2.203729 0.533575 34 6 0 0.313606 -3.481353 -0.220004 35 1 0 -0.446561 -3.644222 -0.992416 36 1 0 1.285571 -3.501328 -0.711785 37 1 0 0.264765 -4.341359 0.456607 38 6 0 2.087105 -0.900064 -0.357389 39 1 0 1.942949 -0.046508 -1.033300 40 7 0 -5.279305 4.344702 -0.388517 41 1 0 -4.513836 2.912641 -0.293131 42 1 0 2.292659 -1.763413 -0.993994 43 6 0 3.303511 -0.600412 0.539910 44 1 0 3.058789 0.233874 1.206103 45 1 0 3.482213 -1.472391 1.182224 46 6 0 4.563549 -0.278395 -0.224261 47 6 0 5.140698 -1.405622 -1.033144 48 1 0 6.149767 -1.203586 -1.391558 49 1 0 5.181689 -2.318853 -0.430415 50 1 0 4.518470 -1.629884 -1.906582 51 6 0 5.093289 0.952570 -0.140774 52 1 0 4.604840 1.681238 0.503321 53 6 0 6.313598 1.449730 -0.827218 54 1 0 6.126464 2.396121 -1.336260 55 1 0 6.725815 0.743704 -1.544589 56 17 0 7.637379 1.804885 0.361048 57 1 0 -6.289224 4.238976 -0.363778 58 1 0 -5.020407 4.984303 0.356987 59 1 0 -5.044287 4.795908 -1.267801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3253425 0.0735544 0.0646766 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.7954638668 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000005 0.000024 -0.000042 Rot= 1.000000 0.000007 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94850555 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13431829D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95675006D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064200 -0.000271733 -0.000009221 2 6 0.000019047 0.000049698 0.000067402 3 6 0.000003776 0.000012659 0.000030080 4 6 0.000011861 -0.000055934 -0.000022347 5 6 0.000030372 -0.000051074 -0.000052944 6 6 0.000112487 -0.000170440 -0.000044033 7 1 -0.000000486 0.000001403 0.000002984 8 1 0.000000081 -0.000001859 0.000000589 9 1 0.000001559 -0.000004227 0.000001478 10 1 -0.000000082 -0.000002209 -0.000008449 11 1 -0.000001242 -0.000001380 -0.000003302 12 1 -0.000018802 -0.000009011 0.000003835 13 6 0.000128618 -0.000336173 -0.000006120 14 1 -0.000019382 0.000037412 -0.000031541 15 1 -0.000017035 -0.000027149 0.000027156 16 1 0.000029449 -0.000054540 -0.000047716 17 6 0.000006411 -0.000102666 0.000117413 18 1 -0.000072542 0.000115696 -0.000073845 19 1 0.000032521 -0.000082516 -0.000110671 20 1 0.000025405 -0.000001921 0.000030811 21 6 0.000020724 0.000001309 0.000046631 22 1 0.000007298 -0.000000442 0.000010076 23 1 -0.000001934 0.000007330 0.000000524 24 1 0.000004876 -0.000006663 -0.000004959 25 6 0.000004952 0.000046693 0.000061524 26 1 0.000000987 0.000003705 0.000003572 27 1 -0.000001995 0.000002737 0.000002614 28 6 0.000026588 -0.000001180 0.000036418 29 1 0.000002969 -0.000002800 0.000002973 30 1 0.000000870 -0.000001102 0.000000176 31 6 0.000006684 0.000000908 0.000005989 32 1 0.000001377 -0.000000581 0.000001344 33 6 0.000005308 0.000000846 0.000008736 34 6 -0.000008948 0.000004951 -0.000002290 35 1 -0.000001579 0.000000186 0.000001166 36 1 -0.000001421 0.000000736 -0.000001511 37 1 0.000000828 0.000000242 -0.000000189 38 6 0.000000197 0.000005664 -0.000001693 39 1 -0.000000207 0.000000567 0.000000464 40 7 -0.000327942 0.000713045 -0.000008716 41 1 -0.000051428 0.000113728 -0.000008442 42 1 -0.000000115 0.000000472 -0.000000267 43 6 0.000002403 -0.000000100 -0.000002053 44 1 0.000000239 -0.000000096 0.000000112 45 1 0.000000113 -0.000000078 -0.000000172 46 6 0.000001460 -0.000000183 -0.000003776 47 6 0.000000671 -0.000000328 -0.000004061 48 1 0.000000161 0.000000071 0.000000032 49 1 0.000000078 0.000000061 -0.000000024 50 1 0.000000166 0.000000094 -0.000000058 51 6 0.000001432 -0.000000418 -0.000001816 52 1 0.000000025 0.000000031 0.000000024 53 6 0.000001739 0.000000689 -0.000001150 54 1 0.000000056 0.000000136 0.000000091 55 1 0.000000165 0.000000152 0.000000116 56 17 -0.000004698 -0.000003245 0.000000973 57 1 -0.000012840 0.000024445 -0.000003787 58 1 -0.000013020 0.000025226 -0.000002812 59 1 -0.000002453 0.000019156 -0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713045 RMS 0.000075030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16322 NET REACTION COORDINATE UP TO THIS POINT = 0.33189 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777252 1.485839 0.841170 2 6 0 -2.824765 -1.458101 -0.286204 3 6 0 -4.039054 -1.245802 -0.830832 4 6 0 -4.220215 -0.234242 -1.929225 5 6 0 -4.880351 1.077310 -1.451765 6 6 0 -3.959668 1.833926 -0.513553 7 1 0 -1.980987 -0.898834 -0.692544 8 1 0 -3.256009 0.003421 -2.389321 9 1 0 -4.852547 -0.654687 -2.719809 10 1 0 -5.088161 1.709007 -2.320370 11 1 0 -5.847226 0.871920 -0.983287 12 1 0 -3.030631 2.158027 -0.992535 13 6 0 -2.552558 1.930121 1.550792 14 1 0 -1.914712 1.046215 1.680688 15 1 0 -1.979070 2.664397 0.983957 16 1 0 -2.772107 2.302880 2.554729 17 6 0 -4.839390 0.878459 1.675390 18 1 0 -4.404473 0.142440 2.357300 19 1 0 -5.257622 1.665303 2.319416 20 1 0 -5.643908 0.418433 1.108124 21 6 0 -5.264776 -2.028714 -0.449355 22 1 0 -5.428657 -2.838646 -1.169872 23 1 0 -5.189118 -2.487657 0.537579 24 1 0 -6.170678 -1.414061 -0.473135 25 6 0 -2.476182 -2.477240 0.760259 26 1 0 -3.261377 -2.539367 1.522827 27 1 0 -2.452678 -3.471673 0.295458 28 6 0 -1.128930 -2.217590 1.455540 29 1 0 -1.174269 -1.270218 2.005841 30 1 0 -0.988053 -3.001652 2.210254 31 6 0 0.841234 -1.109223 0.448263 32 1 0 0.563097 -0.256912 1.072219 33 6 0 0.067860 -2.203674 0.533900 34 6 0 0.313304 -3.481186 -0.220025 35 1 0 -0.447347 -3.644059 -0.991968 36 1 0 1.284925 -3.500996 -0.712477 37 1 0 0.265029 -4.341282 0.456510 38 6 0 2.087117 -0.899917 -0.357422 39 1 0 1.942867 -0.046256 -1.033167 40 7 0 -5.286072 4.359738 -0.388968 41 1 0 -4.507367 2.902720 -0.295165 42 1 0 2.292573 -1.763180 -0.994171 43 6 0 3.303589 -0.600410 0.539846 44 1 0 3.058947 0.233847 1.206107 45 1 0 3.482271 -1.472447 1.182086 46 6 0 4.563599 -0.278393 -0.224371 47 6 0 5.140731 -1.405629 -1.033250 48 1 0 6.149800 -1.203583 -1.391651 49 1 0 5.181742 -2.318858 -0.430519 50 1 0 4.518535 -1.629894 -1.906712 51 6 0 5.093330 0.952565 -0.140839 52 1 0 4.604893 1.681217 0.503283 53 6 0 6.313651 1.449755 -0.827257 54 1 0 6.126485 2.396150 -1.336279 55 1 0 6.725872 0.743755 -1.544652 56 17 0 7.637338 1.804855 0.361065 57 1 0 -6.296020 4.255351 -0.365500 58 1 0 -5.028276 5.000391 0.355800 59 1 0 -5.050149 4.810449 -1.268111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3250988 0.0735490 0.0646632 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.6776542346 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 -0.000001 -0.000046 Rot= 1.000000 0.000005 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94854774 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13413925D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93617188D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061790 -0.000302001 -0.000057974 2 6 0.000024115 0.000068187 0.000084523 3 6 0.000003674 0.000026931 0.000038891 4 6 0.000015608 -0.000050330 -0.000019825 5 6 0.000022534 -0.000040765 -0.000056848 6 6 0.000231714 -0.000432831 -0.000075797 7 1 0.000000576 0.000002771 0.000004702 8 1 0.000001559 -0.000006375 -0.000001832 9 1 0.000002598 -0.000011988 0.000001582 10 1 0.000002861 -0.000004199 -0.000012558 11 1 -0.000001459 -0.000003221 -0.000008335 12 1 -0.000010941 -0.000025432 0.000000206 13 6 0.000127408 -0.000396025 -0.000038212 14 1 0.000004751 -0.000001158 -0.000036159 15 1 -0.000005961 -0.000027481 0.000013325 16 1 0.000027146 -0.000071680 -0.000022450 17 6 0.000020795 -0.000123006 0.000016952 18 1 -0.000031217 0.000041690 0.000007916 19 1 0.000003247 -0.000010695 -0.000065940 20 1 0.000000186 -0.000024897 -0.000001930 21 6 0.000027785 0.000008817 0.000053511 22 1 0.000011784 -0.000001710 0.000013074 23 1 -0.000001310 0.000009877 0.000005015 24 1 0.000005379 -0.000007022 -0.000005924 25 6 0.000005352 0.000064388 0.000077682 26 1 0.000001713 0.000007304 0.000007517 27 1 -0.000004189 0.000007201 0.000004755 28 6 0.000032221 0.000003868 0.000047187 29 1 0.000006921 -0.000004232 0.000006983 30 1 0.000002073 -0.000002325 0.000000862 31 6 0.000009174 0.000001934 0.000009850 32 1 0.000002915 -0.000001117 0.000002444 33 6 0.000006708 0.000002600 0.000013777 34 6 -0.000013547 0.000007404 -0.000000503 35 1 -0.000002829 0.000000527 0.000001811 36 1 -0.000002788 0.000001231 -0.000002454 37 1 0.000000895 0.000000423 -0.000000460 38 6 0.000000632 0.000005714 -0.000001113 39 1 -0.000000338 0.000000981 0.000000609 40 7 -0.000326168 0.000710131 -0.000004882 41 1 -0.000185850 0.000378525 0.000032100 42 1 -0.000000240 0.000000805 -0.000000689 43 6 0.000003646 0.000000237 -0.000002551 44 1 0.000000599 -0.000000167 -0.000000041 45 1 0.000000279 -0.000000190 -0.000000507 46 6 0.000002167 0.000000032 -0.000004700 47 6 0.000001577 -0.000000165 -0.000004756 48 1 0.000000175 0.000000043 -0.000000407 49 1 0.000000219 0.000000003 -0.000000399 50 1 0.000000226 -0.000000045 -0.000000469 51 6 0.000001958 -0.000000006 -0.000002958 52 1 0.000000208 -0.000000100 -0.000000158 53 6 0.000002229 0.000001101 -0.000001804 54 1 0.000000104 0.000000163 -0.000000046 55 1 0.000000257 0.000000213 -0.000000251 56 17 -0.000004474 -0.000003676 0.000002182 57 1 -0.000034976 0.000066197 -0.000006447 58 1 -0.000032551 0.000076454 0.000001752 59 1 -0.000018915 0.000057087 -0.000009825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710131 RMS 0.000088978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16783 NET REACTION COORDINATE UP TO THIS POINT = 0.49972 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776504 1.480562 0.839845 2 6 0 -2.824341 -1.456346 -0.284120 3 6 0 -4.038610 -1.245115 -0.829662 4 6 0 -4.219839 -0.235078 -1.929304 5 6 0 -4.880296 1.076844 -1.453368 6 6 0 -3.960491 1.834397 -0.514537 7 1 0 -1.980522 -0.897415 -0.690842 8 1 0 -3.255655 0.002126 -2.389681 9 1 0 -4.852023 -0.656922 -2.719272 10 1 0 -5.087157 1.707980 -2.322569 11 1 0 -5.847728 0.872082 -0.985749 12 1 0 -3.030191 2.155548 -0.993034 13 6 0 -2.549455 1.919034 1.548638 14 1 0 -1.909114 1.034406 1.663483 15 1 0 -1.980215 2.660952 0.987242 16 1 0 -2.764179 2.278618 2.558563 17 6 0 -4.839769 0.875865 1.674117 18 1 0 -4.406603 0.150970 2.369257 19 1 0 -5.265746 1.670348 2.304546 20 1 0 -5.639376 0.406592 1.107172 21 6 0 -5.263834 -2.028579 -0.447832 22 1 0 -5.424263 -2.841911 -1.165342 23 1 0 -5.189787 -2.483273 0.541240 24 1 0 -6.170785 -1.415682 -0.476702 25 6 0 -2.476104 -2.475423 0.762499 26 1 0 -3.260845 -2.536409 1.525637 27 1 0 -2.454341 -3.469925 0.297750 28 6 0 -1.128011 -2.217621 1.456846 29 1 0 -1.172005 -1.270992 2.008524 30 1 0 -0.987204 -3.002686 2.210531 31 6 0 0.841533 -1.109220 0.448610 32 1 0 0.564041 -0.257206 1.073281 33 6 0 0.068068 -2.203606 0.534303 34 6 0 0.312842 -3.480914 -0.220169 35 1 0 -0.448789 -3.643857 -0.991138 36 1 0 1.283810 -3.500385 -0.713917 37 1 0 0.265664 -4.341127 0.456294 38 6 0 2.087122 -0.899717 -0.357442 39 1 0 1.942722 -0.045872 -1.032919 40 7 0 -5.291217 4.372140 -0.389208 41 1 0 -4.507428 2.904296 -0.297509 42 1 0 2.292439 -1.762827 -0.994441 43 6 0 3.303708 -0.600427 0.539746 44 1 0 3.059170 0.233748 1.206148 45 1 0 3.482386 -1.472571 1.181841 46 6 0 4.563669 -0.278369 -0.224510 47 6 0 5.140789 -1.405576 -1.033434 48 1 0 6.149848 -1.203505 -1.391847 49 1 0 5.181830 -2.318825 -0.430732 50 1 0 4.518593 -1.629823 -1.906902 51 6 0 5.093373 0.952592 -0.140916 52 1 0 4.604938 1.681200 0.503257 53 6 0 6.313693 1.449837 -0.827292 54 1 0 6.126515 2.396262 -1.336254 55 1 0 6.725934 0.743891 -1.544728 56 17 0 7.637305 1.804853 0.361109 57 1 0 -6.301477 4.269768 -0.367367 58 1 0 -5.034678 5.013568 0.355429 59 1 0 -5.054213 4.823414 -1.267852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3249442 0.0735445 0.0646528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.6018139679 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000010 0.000013 -0.000049 Rot= 1.000000 0.000004 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94858879 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13346696D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92906052D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036890 -0.000202493 0.000008459 2 6 0.000006274 0.000076866 0.000080705 3 6 0.000030702 0.000032910 0.000051313 4 6 0.000012242 -0.000018817 0.000003611 5 6 -0.000010360 -0.000038263 -0.000083637 6 6 -0.000415979 0.000759284 0.000056625 7 1 0.000001122 0.000004532 0.000002051 8 1 -0.000000206 0.000006314 0.000003187 9 1 0.000002255 0.000007852 0.000002468 10 1 -0.000001098 0.000003786 0.000005576 11 1 -0.000000841 0.000005229 0.000001737 12 1 0.000005518 0.000020035 -0.000005049 13 6 0.000202434 -0.000479394 -0.000002550 14 1 -0.000107453 0.000150891 -0.000045466 15 1 -0.000035740 -0.000057117 0.000068560 16 1 0.000050051 -0.000083090 -0.000175032 17 6 -0.000067298 -0.000112269 0.000161018 18 1 -0.000107637 0.000180109 -0.000181190 19 1 0.000069795 -0.000186982 -0.000158752 20 1 0.000069036 0.000035216 0.000073792 21 6 0.000025220 0.000001066 0.000064863 22 1 0.000008371 0.000012294 0.000024334 23 1 -0.000006202 0.000015084 -0.000014150 24 1 0.000016125 -0.000017832 -0.000006287 25 6 0.000002247 0.000079484 0.000097085 26 1 0.000001080 0.000004528 0.000001877 27 1 -0.000002711 0.000002127 0.000004721 28 6 0.000036268 0.000000650 0.000058232 29 1 0.000001217 -0.000002458 0.000000388 30 1 -0.000000756 0.000000787 -0.000001238 31 6 0.000013255 0.000000075 0.000016538 32 1 0.000001474 -0.000000637 0.000001693 33 6 0.000007080 0.000003461 0.000018527 34 6 -0.000022987 0.000012303 -0.000006390 35 1 -0.000002490 0.000000208 0.000003038 36 1 -0.000004057 0.000001471 -0.000002663 37 1 0.000001769 0.000001017 -0.000001110 38 6 0.000000459 0.000008221 0.000000738 39 1 -0.000000223 0.000000075 0.000000534 40 7 -0.000271569 0.000638484 -0.000036092 41 1 0.000371712 -0.000761799 -0.000082703 42 1 -0.000000435 0.000000356 0.000000036 43 6 0.000006119 -0.000001560 -0.000003735 44 1 0.000000434 -0.000000349 0.000000140 45 1 0.000000348 -0.000000329 -0.000000401 46 6 0.000004111 0.000000134 -0.000006658 47 6 0.000003291 0.000000491 -0.000007253 48 1 0.000000001 0.000000091 -0.000000471 49 1 0.000000371 0.000000010 -0.000000314 50 1 0.000000016 -0.000000006 -0.000000210 51 6 0.000002449 -0.000000090 -0.000004205 52 1 0.000000050 -0.000000026 -0.000000160 53 6 0.000003517 0.000002157 -0.000002469 54 1 0.000000132 0.000000042 -0.000000081 55 1 0.000000094 0.000000079 -0.000000136 56 17 -0.000002206 -0.000003135 0.000002372 57 1 0.000035783 -0.000027729 -0.000000150 58 1 0.000019164 -0.000046455 -0.000001462 59 1 0.000011774 -0.000026888 0.000015800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761799 RMS 0.000121616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16585 NET REACTION COORDINATE UP TO THIS POINT = 0.66557 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774366 1.473011 0.839832 2 6 0 -2.823929 -1.454437 -0.282155 3 6 0 -4.038348 -1.244203 -0.828677 4 6 0 -4.219428 -0.235972 -1.929678 5 6 0 -4.880107 1.075446 -1.454981 6 6 0 -3.960785 1.834271 -0.516053 7 1 0 -1.979935 -0.896419 -0.689829 8 1 0 -3.255238 0.001149 -2.390060 9 1 0 -4.851258 -0.659089 -2.719191 10 1 0 -5.086324 1.707527 -2.323467 11 1 0 -5.847880 0.872056 -0.987514 12 1 0 -3.027834 2.149003 -0.993881 13 6 0 -2.547217 1.910651 1.546900 14 1 0 -1.904396 1.027093 1.653876 15 1 0 -1.981796 2.657153 0.987978 16 1 0 -2.759817 2.262884 2.559494 17 6 0 -4.839907 0.873339 1.672988 18 1 0 -4.409947 0.153125 2.374026 19 1 0 -5.266459 1.672508 2.296517 20 1 0 -5.638504 0.402752 1.106336 21 6 0 -5.263076 -2.028163 -0.446586 22 1 0 -5.420565 -2.843900 -1.162004 23 1 0 -5.190383 -2.479890 0.543922 24 1 0 -6.170878 -1.416827 -0.479560 25 6 0 -2.476082 -2.473679 0.764326 26 1 0 -3.260619 -2.534238 1.527713 27 1 0 -2.455695 -3.468028 0.299122 28 6 0 -1.127334 -2.217502 1.457950 29 1 0 -1.170237 -1.271393 2.010623 30 1 0 -0.986757 -3.003272 2.210906 31 6 0 0.841774 -1.109205 0.448918 32 1 0 0.564880 -0.257427 1.074227 33 6 0 0.068172 -2.203502 0.534656 34 6 0 0.312366 -3.480684 -0.220205 35 1 0 -0.450109 -3.643858 -0.990296 36 1 0 1.282720 -3.499790 -0.715148 37 1 0 0.266314 -4.340961 0.456251 38 6 0 2.087152 -0.899586 -0.357392 39 1 0 1.942632 -0.045631 -1.032691 40 7 0 -5.297616 4.385985 -0.389388 41 1 0 -4.495926 2.883873 -0.298740 42 1 0 2.292336 -1.762604 -0.994548 43 6 0 3.303845 -0.600450 0.539716 44 1 0 3.059422 0.233686 1.206211 45 1 0 3.482538 -1.472664 1.181712 46 6 0 4.563754 -0.278376 -0.224635 47 6 0 5.140854 -1.405592 -1.033557 48 1 0 6.149881 -1.203472 -1.392022 49 1 0 5.181997 -2.318827 -0.430840 50 1 0 4.518660 -1.629883 -1.907019 51 6 0 5.093444 0.952580 -0.140998 52 1 0 4.605027 1.681172 0.503209 53 6 0 6.313783 1.449866 -0.827346 54 1 0 6.126554 2.396293 -1.336285 55 1 0 6.726023 0.743954 -1.544817 56 17 0 7.637286 1.804820 0.361111 57 1 0 -6.307779 4.285229 -0.369310 58 1 0 -5.042165 5.028092 0.354622 59 1 0 -5.058947 4.836441 -1.267673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3247638 0.0735393 0.0646417 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.5895706526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000031 -0.000046 -0.000049 Rot= 1.000000 0.000006 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94861325 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13136189D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90235879D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087128 -0.000497810 -0.000168086 2 6 0.000044394 0.000119129 0.000130227 3 6 -0.000007033 0.000051957 0.000048127 4 6 0.000019031 -0.000081172 -0.000051569 5 6 0.000045576 -0.000033962 -0.000061760 6 6 0.001067914 -0.002038330 -0.000305849 7 1 -0.000001317 -0.000000174 0.000003511 8 1 0.000002196 -0.000014123 -0.000006607 9 1 0.000002412 -0.000027026 -0.000001571 10 1 0.000002628 -0.000009015 -0.000025680 11 1 -0.000001318 -0.000013011 -0.000011275 12 1 -0.000034423 -0.000065634 0.000007622 13 6 0.000164621 -0.000567543 -0.000059828 14 1 0.000048598 -0.000018784 -0.000022478 15 1 -0.000013758 -0.000019591 -0.000003657 16 1 0.000024204 -0.000055980 0.000023587 17 6 0.000072907 -0.000190057 -0.000105315 18 1 0.000009759 -0.000059524 0.000121228 19 1 -0.000023823 0.000107616 0.000006624 20 1 -0.000059392 -0.000046465 -0.000051225 21 6 0.000038613 0.000025058 0.000078949 22 1 0.000014985 0.000003474 0.000017349 23 1 -0.000003376 0.000012999 0.000001920 24 1 0.000013255 -0.000011225 -0.000007083 25 6 -0.000001008 0.000115288 0.000115798 26 1 0.000001172 0.000006338 0.000006664 27 1 -0.000004005 0.000010517 0.000000666 28 6 0.000043422 0.000010998 0.000069274 29 1 0.000006896 -0.000005140 0.000006549 30 1 0.000001768 -0.000002845 0.000001152 31 6 0.000014166 0.000002791 0.000019913 32 1 0.000002993 -0.000001872 0.000001760 33 6 0.000005180 0.000006151 0.000018608 34 6 -0.000029980 0.000014789 -0.000007149 35 1 -0.000002384 -0.000000728 0.000002720 36 1 -0.000003998 0.000001463 -0.000002191 37 1 0.000001542 0.000001140 -0.000000363 38 6 0.000000945 0.000008796 0.000001640 39 1 -0.000000151 0.000001148 0.000000707 40 7 -0.000396989 0.000862525 0.000047917 41 1 -0.000989928 0.002017090 0.000223282 42 1 0.000000106 0.000000573 -0.000000607 43 6 0.000007908 -0.000001248 -0.000002821 44 1 0.000000719 -0.000000145 0.000000027 45 1 0.000000365 -0.000000091 -0.000000154 46 6 0.000003778 -0.000000396 -0.000007433 47 6 0.000003245 0.000000967 -0.000010033 48 1 0.000000249 -0.000000022 -0.000000424 49 1 0.000000339 -0.000000056 -0.000000141 50 1 0.000000183 -0.000000476 -0.000000228 51 6 0.000004124 0.000000277 -0.000004855 52 1 0.000000424 -0.000000287 -0.000000109 53 6 0.000002826 0.000002727 -0.000003095 54 1 0.000000117 0.000000058 -0.000000092 55 1 0.000000403 0.000000071 -0.000000345 56 17 -0.000004530 -0.000004757 0.000003266 57 1 -0.000086697 0.000120109 -0.000011486 58 1 -0.000065705 0.000158252 0.000010839 59 1 -0.000031271 0.000105187 -0.000036418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038330 RMS 0.000263616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16270 NET REACTION COORDINATE UP TO THIS POINT = 0.82827 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774527 1.469973 0.838231 2 6 0 -2.823655 -1.452924 -0.280650 3 6 0 -4.037905 -1.243763 -0.827894 4 6 0 -4.219295 -0.236964 -1.930081 5 6 0 -4.879885 1.075174 -1.456197 6 6 0 -3.960137 1.832347 -0.516592 7 1 0 -1.979673 -0.894701 -0.688073 8 1 0 -3.255154 -0.000570 -2.390992 9 1 0 -4.851032 -0.661733 -2.718843 10 1 0 -5.084749 1.706500 -2.325639 11 1 0 -5.848249 0.871968 -0.989890 12 1 0 -3.026482 2.144909 -0.994333 13 6 0 -2.544299 1.900700 1.545092 14 1 0 -1.897619 1.016540 1.631862 15 1 0 -1.984407 2.656731 0.993002 16 1 0 -2.750171 2.235172 2.565426 17 6 0 -4.840731 0.871685 1.672008 18 1 0 -4.413511 0.160096 2.383910 19 1 0 -5.273216 1.677574 2.283657 20 1 0 -5.635782 0.394020 1.105691 21 6 0 -5.262248 -2.027981 -0.445156 22 1 0 -5.414104 -2.849923 -1.154806 23 1 0 -5.192496 -2.471792 0.549348 24 1 0 -6.171484 -1.419216 -0.486827 25 6 0 -2.476243 -2.471761 0.766378 26 1 0 -3.260105 -2.530159 1.530714 27 1 0 -2.458189 -3.466429 0.301941 28 6 0 -1.126592 -2.217560 1.459054 29 1 0 -1.167897 -1.272431 2.013543 30 1 0 -0.986045 -3.004588 2.210762 31 6 0 0.842025 -1.109175 0.449333 32 1 0 0.565985 -0.257851 1.075653 33 6 0 0.068253 -2.203362 0.534947 34 6 0 0.311712 -3.480292 -0.220512 35 1 0 -0.452832 -3.644156 -0.988426 36 1 0 1.280680 -3.498514 -0.718187 37 1 0 0.268196 -4.340552 0.456149 38 6 0 2.087099 -0.899300 -0.357357 39 1 0 1.942420 -0.045061 -1.032269 40 7 0 -5.300987 4.395237 -0.389117 41 1 0 -4.502225 2.900320 -0.300223 42 1 0 2.292135 -1.762086 -0.994873 43 6 0 3.303942 -0.600452 0.539640 44 1 0 3.059682 0.233546 1.206363 45 1 0 3.482683 -1.472826 1.181407 46 6 0 4.563776 -0.278293 -0.224759 47 6 0 5.140870 -1.405440 -1.033782 48 1 0 6.149823 -1.203219 -1.392410 49 1 0 5.182206 -2.318681 -0.431088 50 1 0 4.518582 -1.629803 -1.907161 51 6 0 5.093443 0.952668 -0.141050 52 1 0 4.605050 1.681196 0.503241 53 6 0 6.313758 1.450028 -0.827366 54 1 0 6.126542 2.396506 -1.336217 55 1 0 6.726042 0.744198 -1.544897 56 17 0 7.637232 1.804889 0.361168 57 1 0 -6.312320 4.299378 -0.372578 58 1 0 -5.049778 5.040826 0.354280 59 1 0 -5.061326 4.848622 -1.266281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3246603 0.0735367 0.0646350 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.5033424401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000043 0.000090 -0.000046 Rot= 1.000000 0.000003 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94863320 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13018422D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91258546D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013378 -0.000205412 0.000085344 2 6 -0.000000382 0.000108160 0.000095130 3 6 0.000086292 0.000010254 0.000063307 4 6 0.000020187 -0.000092485 -0.000026211 5 6 -0.000004057 -0.000091456 -0.000191339 6 6 -0.001345221 0.002617700 0.000260240 7 1 -0.000008886 -0.000008442 -0.000013612 8 1 -0.000012666 0.000023988 0.000006799 9 1 -0.000017559 0.000063734 0.000006275 10 1 -0.000007848 0.000009506 0.000032509 11 1 0.000004065 0.000017516 0.000031346 12 1 -0.000047573 0.000196155 0.000024196 13 6 0.000446834 -0.001010688 -0.000002496 14 1 -0.000325958 0.000448916 -0.000034724 15 1 -0.000059355 0.000004883 0.000180282 16 1 0.000072141 0.000011226 -0.000355380 17 6 -0.000209186 -0.000000776 0.000016342 18 1 0.000022473 0.000155803 -0.000192079 19 1 -0.000005077 -0.000181437 -0.000016603 20 1 0.000064639 0.000034078 0.000054452 21 6 0.000027030 -0.000054782 0.000140558 22 1 -0.000022051 0.000047287 0.000059341 23 1 -0.000025404 0.000032419 -0.000089503 24 1 0.000054923 -0.000054772 -0.000006395 25 6 -0.000020634 0.000171483 0.000205088 26 1 0.000001101 -0.000015863 -0.000031439 27 1 0.000009574 -0.000039530 0.000000244 28 6 0.000071248 -0.000021946 0.000107465 29 1 -0.000028313 -0.000002251 -0.000035094 30 1 -0.000007561 0.000006094 -0.000015347 31 6 0.000030561 -0.000006354 0.000041956 32 1 -0.000011120 0.000000425 -0.000011102 33 6 0.000010051 0.000005885 0.000026327 34 6 -0.000064853 0.000027152 -0.000036585 35 1 0.000010174 -0.000005497 0.000005614 36 1 -0.000001692 -0.000002056 0.000001337 37 1 0.000007654 0.000003231 -0.000003704 38 6 0.000000100 0.000022340 0.000005595 39 1 0.000000823 -0.000002440 -0.000001872 40 7 -0.000481900 0.001221468 -0.000051726 41 1 0.001130700 -0.002258118 -0.000342097 42 1 0.000000601 -0.000001475 0.000000340 43 6 0.000015507 -0.000009597 -0.000006062 44 1 -0.000003779 -0.000000651 -0.000000061 45 1 -0.000002299 -0.000000069 0.000000298 46 6 0.000009635 -0.000001516 -0.000012181 47 6 0.000009206 0.000001322 -0.000015422 48 1 -0.000001163 0.000000672 0.000001028 49 1 -0.000001316 0.000000670 0.000001113 50 1 -0.000002092 0.000001171 0.000002336 51 6 0.000004951 -0.000001630 -0.000008006 52 1 -0.000002030 0.000000528 0.000001030 53 6 0.000006445 0.000004035 -0.000005190 54 1 -0.000000637 0.000000010 0.000000896 55 1 -0.000001809 -0.000000499 0.000001713 56 17 0.000000122 -0.000002869 0.000002678 57 1 0.000264977 -0.000380474 0.000016345 58 1 0.000184936 -0.000463512 -0.000027505 59 1 0.000142087 -0.000331515 0.000054211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617700 RMS 0.000333887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15388 NET REACTION COORDINATE UP TO THIS POINT = 0.98215 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773697 1.465203 0.837856 2 6 0 -2.823170 -1.451482 -0.278972 3 6 0 -4.037527 -1.243104 -0.827037 4 6 0 -4.218859 -0.237242 -1.929939 5 6 0 -4.879887 1.074860 -1.457612 6 6 0 -3.962846 1.836621 -0.517423 7 1 0 -1.979147 -0.893843 -0.687107 8 1 0 -3.254895 -0.001026 -2.391224 9 1 0 -4.850959 -0.662358 -2.718180 10 1 0 -5.084736 1.705822 -2.327178 11 1 0 -5.848582 0.872407 -0.991574 12 1 0 -3.028035 2.147356 -0.994157 13 6 0 -2.542224 1.892208 1.543107 14 1 0 -1.890282 1.009902 1.608756 15 1 0 -1.990268 2.660942 0.999764 16 1 0 -2.742220 2.208028 2.570746 17 6 0 -4.841247 0.869839 1.670546 18 1 0 -4.414097 0.169229 2.393538 19 1 0 -5.281515 1.681143 2.270423 20 1 0 -5.631035 0.383023 1.104455 21 6 0 -5.261324 -2.027971 -0.443643 22 1 0 -5.406235 -2.857686 -1.145913 23 1 0 -5.195754 -2.461889 0.555645 24 1 0 -6.172412 -1.422760 -0.496894 25 6 0 -2.476334 -2.470154 0.768370 26 1 0 -3.259981 -2.527084 1.533026 27 1 0 -2.460313 -3.465194 0.304445 28 6 0 -1.125859 -2.217746 1.460127 29 1 0 -1.166201 -1.273194 2.015616 30 1 0 -0.985514 -3.005638 2.210902 31 6 0 0.842356 -1.109344 0.449736 32 1 0 0.566836 -0.258341 1.076769 33 6 0 0.068395 -2.203427 0.535223 34 6 0 0.311171 -3.480097 -0.220837 35 1 0 -0.455862 -3.645362 -0.985971 36 1 0 1.278352 -3.496902 -0.722044 37 1 0 0.271462 -4.340291 0.456169 38 6 0 2.087171 -0.899149 -0.357260 39 1 0 1.942295 -0.044654 -1.031799 40 7 0 -5.304646 4.403782 -0.389611 41 1 0 -4.495077 2.883729 -0.303687 42 1 0 2.292067 -1.761695 -0.995134 43 6 0 3.304183 -0.600608 0.539622 44 1 0 3.060038 0.233247 1.206571 45 1 0 3.482929 -1.473151 1.181152 46 6 0 4.563946 -0.278342 -0.224870 47 6 0 5.141023 -1.405429 -1.033969 48 1 0 6.149843 -1.203026 -1.392850 49 1 0 5.182642 -2.318646 -0.431266 50 1 0 4.518560 -1.629870 -1.907206 51 6 0 5.093550 0.952634 -0.141093 52 1 0 4.605137 1.681096 0.503270 53 6 0 6.313850 1.450114 -0.827381 54 1 0 6.126538 2.396645 -1.336101 55 1 0 6.726117 0.744391 -1.545016 56 17 0 7.637267 1.804873 0.361183 57 1 0 -6.315011 4.305092 -0.376056 58 1 0 -5.053048 5.043737 0.357370 59 1 0 -5.060278 4.856775 -1.265012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3245802 0.0735324 0.0646274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.5351640083 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000052 -0.000121 -0.000045 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94868712 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12682022D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89026149D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038068 -0.000360291 -0.000068517 2 6 0.000042668 0.000146613 0.000149896 3 6 0.000008508 0.000096514 0.000070223 4 6 0.000016959 0.000030382 0.000005032 5 6 0.000021775 0.000006360 -0.000078112 6 6 0.000767698 -0.001634831 -0.000336761 7 1 0.000007028 -0.000011737 -0.000010183 8 1 0.000009540 0.000007759 0.000009048 9 1 0.000011941 -0.000010578 -0.000006967 10 1 -0.000010278 0.000012808 0.000001106 11 1 -0.000001148 -0.000001734 0.000002454 12 1 0.000066831 -0.000081291 -0.000035445 13 6 0.000480592 -0.000778089 0.000147456 14 1 -0.000235010 0.000506583 0.000004695 15 1 -0.000189036 -0.000257621 0.000177157 16 1 0.000086134 -0.000120050 -0.000519346 17 6 -0.000058893 -0.000272842 0.000173279 18 1 -0.000189203 0.000185395 -0.000235305 19 1 0.000155208 -0.000222665 -0.000185248 20 1 0.000103234 0.000104475 0.000121744 21 6 -0.000033027 -0.000024040 0.000141998 22 1 0.000022432 0.000138385 0.000104773 23 1 -0.000026294 0.000039663 -0.000136230 24 1 0.000120818 -0.000101015 0.000014065 25 6 -0.000028543 0.000162987 0.000164767 26 1 -0.000003665 -0.000018163 -0.000005915 27 1 0.000006622 0.000017483 -0.000017711 28 6 0.000050509 -0.000008846 0.000085420 29 1 -0.000002710 0.000005377 -0.000004771 30 1 -0.000003063 0.000006501 0.000007864 31 6 0.000017669 -0.000002232 0.000031956 32 1 0.000000212 0.000000599 -0.000001694 33 6 -0.000002031 0.000005197 0.000014153 34 6 -0.000057996 0.000020608 -0.000043422 35 1 0.000015149 -0.000004852 0.000008838 36 1 -0.000013842 -0.000001010 0.000013172 37 1 0.000002771 0.000007235 -0.000006831 38 6 -0.000004193 0.000025897 0.000006193 39 1 0.000001277 -0.000002476 -0.000000452 40 7 -0.000251526 0.000695824 -0.000070932 41 1 -0.000753871 0.001328974 0.000278288 42 1 0.000000891 -0.000002122 0.000001887 43 6 0.000012155 -0.000008404 -0.000002223 44 1 0.000001495 -0.000000167 -0.000000277 45 1 0.000000686 -0.000000392 0.000001748 46 6 0.000005178 0.000000219 -0.000010376 47 6 0.000002311 0.000007091 -0.000021105 48 1 0.000000802 -0.000002694 0.000001033 49 1 0.000001307 -0.000002370 0.000001590 50 1 0.000001613 -0.000003182 0.000000355 51 6 0.000003590 0.000001039 -0.000002946 52 1 0.000001700 -0.000001549 -0.000001031 53 6 0.000000595 0.000010889 -0.000001444 54 1 0.000000434 -0.000002461 -0.000000860 55 1 0.000001199 -0.000002080 -0.000001202 56 17 -0.000002360 -0.000005819 0.000003003 57 1 -0.000121101 0.000103582 -0.000003327 58 1 -0.000050961 0.000180877 0.000070238 59 1 -0.000048853 0.000090287 -0.000004802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634831 RMS 0.000222723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15028 NET REACTION COORDINATE UP TO THIS POINT = 1.13243 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772866 1.458408 0.835502 2 6 0 -2.822697 -1.448278 -0.276265 3 6 0 -4.036950 -1.241217 -0.825462 4 6 0 -4.218434 -0.237609 -1.930304 5 6 0 -4.880368 1.074493 -1.459727 6 6 0 -3.962791 1.834635 -0.519175 7 1 0 -1.978393 -0.891518 -0.685033 8 1 0 -3.254310 -0.001267 -2.391211 9 1 0 -4.849538 -0.664799 -2.718223 10 1 0 -5.084457 1.705480 -2.329407 11 1 0 -5.849313 0.872359 -0.994099 12 1 0 -3.026984 2.142769 -0.995796 13 6 0 -2.539275 1.880576 1.539937 14 1 0 -1.887769 0.999807 1.603188 15 1 0 -1.988373 2.649887 0.998105 16 1 0 -2.737557 2.194639 2.566866 17 6 0 -4.841844 0.865974 1.668251 18 1 0 -4.418483 0.164875 2.391141 19 1 0 -5.278846 1.678947 2.266387 20 1 0 -5.633482 0.382596 1.102942 21 6 0 -5.260074 -2.026740 -0.441400 22 1 0 -5.400438 -2.860551 -1.139494 23 1 0 -5.196775 -2.455196 0.560257 24 1 0 -6.172344 -1.424266 -0.501077 25 6 0 -2.476519 -2.467041 0.771187 26 1 0 -3.259860 -2.523409 1.536211 27 1 0 -2.462267 -3.461868 0.306689 28 6 0 -1.125077 -2.217117 1.461930 29 1 0 -1.163670 -1.273170 2.018560 30 1 0 -0.985025 -3.005956 2.211760 31 6 0 0.842639 -1.109219 0.450403 32 1 0 0.567976 -0.258572 1.078306 33 6 0 0.068275 -2.203042 0.535789 34 6 0 0.309948 -3.479395 -0.221165 35 1 0 -0.459004 -3.645370 -0.984196 36 1 0 1.275759 -3.495280 -0.725016 37 1 0 0.272954 -4.339692 0.455883 38 6 0 2.087078 -0.898827 -0.357100 39 1 0 1.942032 -0.044113 -1.031313 40 7 0 -5.308804 4.414752 -0.388683 41 1 0 -4.496142 2.886017 -0.303570 42 1 0 2.291756 -1.761209 -0.995272 43 6 0 3.304361 -0.600656 0.539551 44 1 0 3.060473 0.233052 1.206774 45 1 0 3.483172 -1.473381 1.180820 46 6 0 4.563997 -0.278300 -0.225112 47 6 0 5.141040 -1.405327 -1.034325 48 1 0 6.149756 -1.202815 -1.393436 49 1 0 5.182962 -2.318505 -0.431569 50 1 0 4.518432 -1.629957 -1.907408 51 6 0 5.093589 0.952671 -0.141206 52 1 0 4.605228 1.681031 0.503302 53 6 0 6.313875 1.450252 -0.827441 54 1 0 6.126564 2.396827 -1.336072 55 1 0 6.726170 0.744602 -1.545140 56 17 0 7.637215 1.804850 0.361233 57 1 0 -6.319718 4.318335 -0.379834 58 1 0 -5.060924 5.054668 0.359958 59 1 0 -5.060971 4.869859 -1.262189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3246002 0.0735311 0.0646251 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.6742669840 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000014 0.000023 -0.000034 Rot= 1.000000 -0.000002 0.000000 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94873872 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12425576D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88897280D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005210 -0.000316974 -0.000245366 2 6 0.000040373 0.000125718 0.000109604 3 6 0.000004407 0.000068013 0.000044195 4 6 0.000018466 -0.000059734 -0.000031512 5 6 -0.000010476 -0.000034924 -0.000104800 6 6 -0.000271111 0.000519199 0.000150619 7 1 -0.000007518 0.000006899 0.000007888 8 1 -0.000001920 -0.000000128 -0.000002446 9 1 0.000003784 -0.000002625 0.000005602 10 1 0.000003766 -0.000003914 -0.000007881 11 1 -0.000001837 -0.000002993 -0.000001937 12 1 -0.000035904 0.000025302 0.000000523 13 6 -0.000094529 -0.000460796 -0.000417734 14 1 0.000211697 -0.000351284 0.000011162 15 1 0.000125567 0.000167499 -0.000144547 16 1 -0.000106570 0.000134900 0.000437321 17 6 0.000064929 -0.000057441 -0.000412376 18 1 0.000192566 -0.000282042 0.000260518 19 1 -0.000120232 0.000264948 0.000228056 20 1 -0.000172248 -0.000079277 -0.000163705 21 6 0.000016628 0.000012808 0.000094816 22 1 -0.000000698 0.000051724 0.000038140 23 1 -0.000004752 0.000017087 -0.000045791 24 1 0.000048646 -0.000031377 0.000016024 25 6 -0.000002196 0.000135340 0.000131970 26 1 0.000002059 0.000008144 -0.000000098 27 1 -0.000002422 0.000002940 0.000004072 28 6 0.000041524 0.000024536 0.000078952 29 1 0.000002024 -0.000009522 -0.000002763 30 1 -0.000003192 0.000003191 -0.000004801 31 6 0.000019616 0.000004387 0.000032993 32 1 0.000001516 -0.000001717 -0.000001768 33 6 0.000002470 0.000014270 0.000026417 34 6 -0.000049176 0.000020199 -0.000013795 35 1 0.000006421 0.000005249 0.000007033 36 1 -0.000013227 -0.000000386 0.000007470 37 1 -0.000005802 0.000008350 -0.000008162 38 6 0.000001931 0.000007475 0.000006734 39 1 -0.000000503 0.000000390 0.000000328 40 7 -0.000280582 0.000640176 0.000009789 41 1 0.000234286 -0.000430279 -0.000082714 42 1 -0.000000890 0.000000339 0.000000226 43 6 0.000013113 -0.000007259 -0.000002808 44 1 -0.000000519 0.000000041 -0.000000302 45 1 -0.000000292 0.000000563 -0.000000707 46 6 0.000007294 -0.000002302 -0.000010314 47 6 0.000006536 0.000000304 -0.000014222 48 1 -0.000000881 0.000000815 -0.000000770 49 1 -0.000000597 0.000001035 -0.000000668 50 1 -0.000001023 0.000000595 -0.000000184 51 6 0.000004612 -0.000001917 -0.000006489 52 1 -0.000000600 0.000000535 0.000000112 53 6 0.000004332 0.000003157 -0.000004290 54 1 -0.000000058 0.000000599 -0.000000166 55 1 -0.000000442 0.000000409 0.000000396 56 17 -0.000000134 -0.000003727 0.000002042 57 1 0.000090675 -0.000031372 0.000001254 58 1 0.000007005 -0.000058539 -0.000028561 59 1 0.000008878 -0.000046607 0.000047419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640176 RMS 0.000126169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15801 NET REACTION COORDINATE UP TO THIS POINT = 1.29044 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.771961 1.450840 0.833369 2 6 0 -2.822110 -1.445041 -0.273421 3 6 0 -4.036375 -1.239551 -0.823937 4 6 0 -4.217905 -0.238196 -1.930597 5 6 0 -4.880842 1.074032 -1.462294 6 6 0 -3.964705 1.835621 -0.520719 7 1 0 -1.977781 -0.888679 -0.682647 8 1 0 -3.253751 -0.001969 -2.391473 9 1 0 -4.848365 -0.667375 -2.717933 10 1 0 -5.083680 1.704703 -2.332411 11 1 0 -5.850514 0.872408 -0.997946 12 1 0 -3.027669 2.140604 -0.997002 13 6 0 -2.536647 1.868589 1.536904 14 1 0 -1.885935 0.986061 1.596120 15 1 0 -1.985570 2.639057 0.996186 16 1 0 -2.732987 2.179602 2.566135 17 6 0 -4.842326 0.861400 1.665719 18 1 0 -4.422113 0.156977 2.387841 19 1 0 -5.273942 1.676697 2.265465 20 1 0 -5.637840 0.384133 1.100292 21 6 0 -5.258881 -2.025563 -0.439352 22 1 0 -5.400754 -2.857087 -1.139107 23 1 0 -5.194104 -2.456491 0.560662 24 1 0 -6.170789 -1.423068 -0.495886 25 6 0 -2.476449 -2.463716 0.774287 26 1 0 -3.259308 -2.518880 1.539903 27 1 0 -2.464318 -3.458558 0.309683 28 6 0 -1.124021 -2.216300 1.463901 29 1 0 -1.160754 -1.273063 2.021832 30 1 0 -0.984406 -3.006170 2.212694 31 6 0 0.843212 -1.109116 0.451168 32 1 0 0.569520 -0.258720 1.079851 33 6 0 0.068416 -2.202619 0.536623 34 6 0 0.308649 -3.478714 -0.221223 35 1 0 -0.460479 -3.643358 -0.984314 36 1 0 1.274354 -3.495212 -0.725139 37 1 0 0.270823 -4.339419 0.455166 38 6 0 2.087228 -0.898795 -0.356929 39 1 0 1.941993 -0.043994 -1.030986 40 7 0 -5.313520 4.426502 -0.388252 41 1 0 -4.492952 2.879507 -0.305401 42 1 0 2.291576 -1.761155 -0.995237 43 6 0 3.304729 -0.600795 0.539474 44 1 0 3.060977 0.232847 1.206832 45 1 0 3.483618 -1.473595 1.180615 46 6 0 4.564228 -0.278359 -0.225355 47 6 0 5.141201 -1.405327 -1.034684 48 1 0 6.149809 -1.202705 -1.394024 49 1 0 5.183340 -2.318499 -0.431937 50 1 0 4.518425 -1.630004 -1.907639 51 6 0 5.093751 0.952629 -0.141377 52 1 0 4.605394 1.680909 0.503227 53 6 0 6.314018 1.450329 -0.827565 54 1 0 6.126659 2.396939 -1.336114 55 1 0 6.726349 0.744758 -1.545319 56 17 0 7.637240 1.804837 0.361221 57 1 0 -6.324261 4.330788 -0.381461 58 1 0 -5.066796 5.065785 0.361029 59 1 0 -5.063656 4.881803 -1.260837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3245869 0.0735255 0.0646191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.7779997213 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000050 -0.000037 Rot= 1.000000 -0.000009 -0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94878022 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12198077D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87688371D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007704 -0.000256899 -0.000157416 2 6 0.000015871 0.000129531 0.000110178 3 6 0.000006536 0.000087359 0.000068733 4 6 0.000004527 0.000003046 -0.000017312 5 6 -0.000005243 0.000003869 -0.000081939 6 6 0.000326417 -0.000670219 -0.000102612 7 1 0.000002914 0.000000955 -0.000001173 8 1 0.000001419 -0.000003561 -0.000000045 9 1 0.000002275 -0.000001321 0.000006963 10 1 0.000001002 -0.000001709 -0.000009383 11 1 0.000001687 0.000002826 -0.000010845 12 1 -0.000010977 -0.000003256 -0.000002906 13 6 0.000136548 -0.000582444 -0.000021633 14 1 -0.000037383 0.000045849 -0.000000322 15 1 0.000009069 -0.000001415 -0.000002330 16 1 0.000018286 -0.000065234 -0.000141616 17 6 0.000009064 -0.000128197 -0.000195055 18 1 0.000077654 -0.000100218 0.000070885 19 1 -0.000051618 0.000109778 0.000101213 20 1 -0.000048536 -0.000049223 -0.000069202 21 6 0.000211609 0.000170518 0.000071405 22 1 -0.000011151 -0.000191638 -0.000172887 23 1 0.000039189 -0.000072888 0.000205637 24 1 -0.000187855 0.000151044 -0.000028235 25 6 -0.000004025 0.000140863 0.000131323 26 1 0.000004390 0.000010405 0.000004131 27 1 -0.000007105 0.000009814 0.000011493 28 6 0.000038204 0.000044254 0.000081675 29 1 0.000006624 -0.000009933 0.000003549 30 1 0.000000556 -0.000000194 -0.000000450 31 6 0.000021841 0.000010712 0.000031559 32 1 0.000004802 -0.000002463 0.000001771 33 6 0.000001285 0.000021925 0.000031094 34 6 -0.000065517 0.000051845 0.000002926 35 1 -0.000017201 0.000001375 -0.000012945 36 1 0.000018426 0.000000960 -0.000011501 37 1 -0.000002843 -0.000016391 0.000014496 38 6 0.000004802 0.000004574 0.000006109 39 1 0.000000797 -0.000000600 0.000000552 40 7 -0.000173939 0.000506088 0.000055097 41 1 -0.000307907 0.000531620 0.000086140 42 1 0.000000685 -0.000000746 -0.000000238 43 6 0.000013928 -0.000003912 -0.000003702 44 1 0.000001434 -0.000000961 -0.000000019 45 1 0.000001580 -0.000001101 -0.000000028 46 6 0.000007872 -0.000000538 -0.000010620 47 6 0.000003527 0.000002714 -0.000017551 48 1 0.000000711 -0.000000174 -0.000001061 49 1 0.000001678 -0.000000854 -0.000000602 50 1 0.000000675 -0.000000251 -0.000000187 51 6 0.000006083 -0.000000110 -0.000006380 52 1 0.000000874 -0.000000757 -0.000000428 53 6 0.000004889 0.000004782 -0.000004528 54 1 0.000000294 -0.000000168 0.000000188 55 1 0.000000918 0.000000139 -0.000000787 56 17 0.000000976 -0.000003647 0.000000859 57 1 -0.000059204 0.000031615 -0.000004589 58 1 -0.000010959 0.000049567 0.000020704 59 1 -0.000002750 0.000042997 -0.000028152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670219 RMS 0.000111522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16581 NET REACTION COORDINATE UP TO THIS POINT = 1.45625 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.771629 1.443988 0.830424 2 6 0 -2.821806 -1.441217 -0.270500 3 6 0 -4.035971 -1.237371 -0.822381 4 6 0 -4.217699 -0.238469 -1.931140 5 6 0 -4.881317 1.074135 -1.465134 6 6 0 -3.965641 1.835027 -0.522491 7 1 0 -1.977370 -0.885371 -0.680209 8 1 0 -3.253530 -0.002569 -2.392143 9 1 0 -4.847678 -0.669751 -2.717689 10 1 0 -5.082544 1.704450 -2.335853 11 1 0 -5.851748 0.873199 -1.002083 12 1 0 -3.028289 2.139217 -0.998447 13 6 0 -2.533744 1.855078 1.533410 14 1 0 -1.884969 0.971092 1.587896 15 1 0 -1.982058 2.626791 0.995059 16 1 0 -2.727707 2.162272 2.564013 17 6 0 -4.842969 0.856597 1.662806 18 1 0 -4.424227 0.151409 2.385482 19 1 0 -5.272575 1.673875 2.262151 20 1 0 -5.640010 0.381392 1.097244 21 6 0 -5.257814 -2.024031 -0.437245 22 1 0 -5.396141 -2.859217 -1.134433 23 1 0 -5.194309 -2.450902 0.565196 24 1 0 -6.171137 -1.423092 -0.498827 25 6 0 -2.476815 -2.459333 0.778047 26 1 0 -3.258985 -2.512194 1.544585 27 1 0 -2.467698 -3.454581 0.314187 28 6 0 -1.123049 -2.214929 1.466164 29 1 0 -1.157427 -1.272589 2.025711 30 1 0 -0.983897 -3.006099 2.213669 31 6 0 0.843850 -1.108795 0.452102 32 1 0 0.571461 -0.258696 1.081756 33 6 0 0.068344 -2.201794 0.537556 34 6 0 0.306757 -3.477592 -0.221361 35 1 0 -0.463174 -3.641000 -0.983969 36 1 0 1.272067 -3.494617 -0.726100 37 1 0 0.268703 -4.338761 0.454478 38 6 0 2.087404 -0.898723 -0.356709 39 1 0 1.942033 -0.043882 -1.030680 40 7 0 -5.316831 4.435740 -0.386829 41 1 0 -4.494252 2.879687 -0.306056 42 1 0 2.291356 -1.761135 -0.995082 43 6 0 3.305183 -0.600914 0.539361 44 1 0 3.061626 0.232615 1.206926 45 1 0 3.484232 -1.473824 1.180314 46 6 0 4.564486 -0.278353 -0.225695 47 6 0 5.141366 -1.405223 -1.035216 48 1 0 6.149827 -1.202449 -1.394884 49 1 0 5.183855 -2.318398 -0.432491 50 1 0 4.518352 -1.629994 -1.907977 51 6 0 5.093942 0.952648 -0.141609 52 1 0 4.605622 1.680805 0.503161 53 6 0 6.314180 1.450493 -0.827727 54 1 0 6.126807 2.397172 -1.336139 55 1 0 6.726572 0.745041 -1.545565 56 17 0 7.637262 1.804829 0.361233 57 1 0 -6.327862 4.342208 -0.381991 58 1 0 -5.070548 5.073985 0.363514 59 1 0 -5.064833 4.891954 -1.258393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3247185 0.0735210 0.0646195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.9799633288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000003 -0.000041 -0.000023 Rot= 1.000000 -0.000007 -0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94881937 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12022875D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87455197D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057329 -0.000248614 -0.000068770 2 6 0.000002829 0.000121819 0.000084539 3 6 0.000025388 0.000057619 0.000032920 4 6 0.000011181 -0.000026299 -0.000022384 5 6 -0.000019720 -0.000027542 -0.000110884 6 6 -0.000292953 0.000441278 0.000035912 7 1 -0.000001530 0.000005086 0.000004096 8 1 -0.000001546 -0.000001463 -0.000001927 9 1 0.000002146 -0.000001947 0.000001425 10 1 0.000006112 -0.000000141 0.000005350 11 1 0.000004758 0.000003223 -0.000002758 12 1 0.000037705 0.000002978 -0.000014662 13 6 0.000061476 -0.000416928 -0.000142919 14 1 -0.000000143 -0.000021626 -0.000015529 15 1 0.000021182 -0.000018795 -0.000007631 16 1 0.000000495 -0.000027204 0.000004238 17 6 -0.000099790 -0.000154263 -0.000064522 18 1 -0.000045430 0.000033098 -0.000073076 19 1 0.000024689 -0.000089839 -0.000035300 20 1 0.000066367 0.000049099 0.000064461 21 6 -0.000083429 -0.000039749 0.000073847 22 1 0.000015127 0.000133349 0.000132121 23 1 -0.000030166 0.000062620 -0.000137168 24 1 0.000136728 -0.000108798 0.000014375 25 6 -0.000015899 0.000142148 0.000128826 26 1 0.000005932 0.000010261 0.000001106 27 1 -0.000006107 0.000013445 0.000010778 28 6 0.000027444 0.000049707 0.000078943 29 1 0.000003941 -0.000005824 -0.000000039 30 1 -0.000001944 0.000004510 -0.000001625 31 6 0.000022977 0.000009409 0.000034077 32 1 0.000002837 -0.000001658 0.000000926 33 6 -0.000004597 0.000027775 0.000030249 34 6 -0.000069873 0.000038947 -0.000005796 35 1 -0.000004964 0.000002739 0.000003631 36 1 -0.000005971 0.000003302 -0.000003361 37 1 -0.000001359 0.000001952 -0.000000004 38 6 0.000008660 -0.000002261 0.000009203 39 1 -0.000000206 0.000000629 0.000000163 40 7 -0.000133949 0.000353748 0.000026406 41 1 0.000187110 -0.000366859 -0.000051852 42 1 -0.000000736 0.000000237 0.000000421 43 6 0.000018637 -0.000007368 -0.000003479 44 1 0.000000693 -0.000000126 0.000000201 45 1 0.000000591 -0.000000017 -0.000000731 46 6 0.000011622 -0.000001895 -0.000012120 47 6 0.000009089 0.000001660 -0.000018529 48 1 -0.000000596 0.000000848 -0.000001475 49 1 0.000000560 0.000000839 -0.000001028 50 1 -0.000000496 0.000000124 -0.000000539 51 6 0.000008286 -0.000001234 -0.000008558 52 1 0.000000122 0.000000160 0.000000141 53 6 0.000007575 0.000004601 -0.000006121 54 1 0.000000162 0.000000627 -0.000000018 55 1 0.000000012 0.000000674 -0.000000102 56 17 0.000006933 -0.000001469 -0.000000095 57 1 0.000021299 0.000002534 0.000002809 58 1 0.000003672 -0.000002906 0.000011562 59 1 -0.000000264 -0.000006220 0.000020276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441278 RMS 0.000080347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16544 NET REACTION COORDINATE UP TO THIS POINT = 1.62168 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770911 1.436408 0.827989 2 6 0 -2.821478 -1.437478 -0.267713 3 6 0 -4.035555 -1.235479 -0.821126 4 6 0 -4.217384 -0.238959 -1.931824 5 6 0 -4.881734 1.073873 -1.467983 6 6 0 -3.967161 1.835406 -0.524199 7 1 0 -1.976951 -0.882187 -0.677972 8 1 0 -3.253235 -0.003357 -2.392988 9 1 0 -4.846951 -0.672165 -2.717632 10 1 0 -5.081510 1.704069 -2.339026 11 1 0 -5.852877 0.873592 -1.006170 12 1 0 -3.028461 2.136667 -0.999706 13 6 0 -2.531097 1.842239 1.530041 14 1 0 -1.884936 0.956432 1.583093 15 1 0 -1.977579 2.612931 0.992282 16 1 0 -2.723374 2.148492 2.561213 17 6 0 -4.843663 0.851595 1.659893 18 1 0 -4.427892 0.141107 2.378487 19 1 0 -5.266921 1.668699 2.263349 20 1 0 -5.644854 0.383979 1.094334 21 6 0 -5.256766 -2.022658 -0.435289 22 1 0 -5.393463 -2.859150 -1.130794 23 1 0 -5.193856 -2.447476 0.567801 24 1 0 -6.170464 -1.423065 -0.498996 25 6 0 -2.477221 -2.454888 0.781789 26 1 0 -3.258783 -2.505531 1.549133 27 1 0 -2.470982 -3.450543 0.318705 28 6 0 -1.122203 -2.213277 1.468420 29 1 0 -1.154315 -1.271655 2.029258 30 1 0 -0.983562 -3.005486 2.214892 31 6 0 0.844564 -1.108489 0.453078 32 1 0 0.573495 -0.258611 1.083611 33 6 0 0.068182 -2.200868 0.538514 34 6 0 0.304663 -3.476436 -0.221359 35 1 0 -0.466888 -3.639380 -0.982473 36 1 0 1.268943 -3.493477 -0.728123 37 1 0 0.267799 -4.337856 0.454267 38 6 0 2.087707 -0.898790 -0.356413 39 1 0 1.942208 -0.043940 -1.030348 40 7 0 -5.320514 4.445597 -0.385492 41 1 0 -4.492002 2.874164 -0.307258 42 1 0 2.291234 -1.761291 -0.994800 43 6 0 3.305788 -0.601122 0.539282 44 1 0 3.062411 0.232324 1.207019 45 1 0 3.485021 -1.474106 1.180081 46 6 0 4.564876 -0.278412 -0.226047 47 6 0 5.141661 -1.405164 -1.035783 48 1 0 6.149950 -1.202197 -1.395814 49 1 0 5.184524 -2.318342 -0.433088 50 1 0 4.518377 -1.630021 -1.908333 51 6 0 5.094236 0.952617 -0.141860 52 1 0 4.605940 1.680640 0.503080 53 6 0 6.314433 1.450651 -0.827914 54 1 0 6.126998 2.397399 -1.336176 55 1 0 6.726889 0.745337 -1.545850 56 17 0 7.637368 1.804843 0.361212 57 1 0 -6.331591 4.353747 -0.381774 58 1 0 -5.074347 5.083117 0.365394 59 1 0 -5.067142 4.902218 -1.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3248237 0.0735141 0.0646176 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.1838300677 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000006 -0.000069 -0.000021 Rot= 1.000000 -0.000007 -0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94885460 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11833823D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86586234D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017720 -0.000223073 -0.000171168 2 6 0.000014565 0.000124227 0.000090161 3 6 -0.000006091 0.000075244 0.000040943 4 6 0.000002752 -0.000001146 -0.000026242 5 6 -0.000004665 0.000014161 -0.000073261 6 6 0.000280193 -0.000525377 -0.000103214 7 1 0.000000969 0.000004681 0.000004073 8 1 0.000002158 -0.000000299 0.000000422 9 1 0.000004120 -0.000005367 0.000002581 10 1 -0.000001172 -0.000000853 -0.000012339 11 1 -0.000003848 -0.000000989 -0.000011047 12 1 -0.000049781 -0.000004178 0.000009219 13 6 0.000045604 -0.000434648 -0.000106178 14 1 0.000040025 -0.000070369 -0.000016169 15 1 0.000019058 0.000023284 -0.000035750 16 1 -0.000002507 -0.000028091 0.000048267 17 6 0.000007879 -0.000171463 -0.000243653 18 1 0.000058469 -0.000118899 0.000137496 19 1 -0.000044055 0.000129541 0.000075583 20 1 -0.000031795 -0.000022052 -0.000052193 21 6 0.000034316 0.000058750 0.000063240 22 1 0.000013454 -0.000007844 0.000008362 23 1 0.000000748 0.000011525 0.000007925 24 1 -0.000005978 -0.000000634 -0.000008487 25 6 -0.000018327 0.000148686 0.000121536 26 1 0.000002955 0.000012889 0.000006819 27 1 -0.000007320 0.000014947 0.000010118 28 6 0.000023780 0.000060954 0.000071308 29 1 0.000007296 -0.000002650 0.000005454 30 1 -0.000000107 0.000001826 0.000003795 31 6 0.000020388 0.000014220 0.000031638 32 1 0.000004877 -0.000001911 0.000002135 33 6 -0.000008619 0.000034718 0.000027161 34 6 -0.000069631 0.000031298 -0.000012282 35 1 0.000006362 0.000003821 0.000016263 36 1 -0.000026400 0.000001267 0.000006051 37 1 -0.000001115 0.000011082 -0.000011793 38 6 0.000008301 -0.000000495 0.000008816 39 1 0.000000657 -0.000000633 0.000000974 40 7 -0.000106435 0.000313039 0.000078756 41 1 -0.000221583 0.000430175 0.000061607 42 1 0.000000124 -0.000000980 0.000000811 43 6 0.000018495 -0.000006048 -0.000002747 44 1 0.000002093 -0.000001108 0.000000095 45 1 0.000002080 -0.000001021 -0.000000244 46 6 0.000011354 -0.000001275 -0.000011789 47 6 0.000007465 0.000003217 -0.000020439 48 1 0.000000430 0.000000143 -0.000002062 49 1 0.000001998 -0.000000365 -0.000001278 50 1 0.000000388 -0.000000445 -0.000000552 51 6 0.000009154 -0.000000522 -0.000007603 52 1 0.000001061 -0.000000852 -0.000000362 53 6 0.000007460 0.000005561 -0.000005824 54 1 0.000000482 0.000000065 -0.000000038 55 1 0.000001002 0.000000368 -0.000000831 56 17 0.000010043 -0.000000774 -0.000002256 57 1 -0.000032747 0.000031430 -0.000000150 58 1 -0.000010167 0.000036098 0.000013666 59 1 -0.000002492 0.000037143 -0.000015325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525377 RMS 0.000085080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16699 NET REACTION COORDINATE UP TO THIS POINT = 1.78867 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770579 1.429265 0.824901 2 6 0 -2.821400 -1.433297 -0.264945 3 6 0 -4.035278 -1.233274 -0.819997 4 6 0 -4.217237 -0.239284 -1.932841 5 6 0 -4.882062 1.073902 -1.470977 6 6 0 -3.967781 1.834294 -0.525994 7 1 0 -1.976759 -0.878506 -0.675642 8 1 0 -3.253041 -0.004006 -2.394064 9 1 0 -4.846318 -0.674498 -2.717905 10 1 0 -5.080264 1.703973 -2.342459 11 1 0 -5.853937 0.874254 -1.010417 12 1 0 -3.028997 2.135330 -1.001130 13 6 0 -2.528416 1.828833 1.526540 14 1 0 -1.880566 0.942677 1.567131 15 1 0 -1.977955 2.605877 0.993725 16 1 0 -2.716850 2.124269 2.562246 17 6 0 -4.844605 0.846817 1.656718 18 1 0 -4.431232 0.137464 2.378660 19 1 0 -5.267235 1.667366 2.257199 20 1 0 -5.646334 0.379944 1.091056 21 6 0 -5.255824 -2.020949 -0.433324 22 1 0 -5.389509 -2.860409 -1.125783 23 1 0 -5.194100 -2.441806 0.571475 24 1 0 -6.170418 -1.423322 -0.501293 25 6 0 -2.477972 -2.449667 0.785905 26 1 0 -3.258789 -2.497394 1.554255 27 1 0 -2.475009 -3.445945 0.324105 28 6 0 -1.121552 -2.211000 1.470848 29 1 0 -1.151153 -1.270113 2.033019 30 1 0 -0.983430 -3.004262 2.216298 31 6 0 0.845254 -1.107942 0.454151 32 1 0 0.575804 -0.258308 1.085722 33 6 0 0.067746 -2.199532 0.539539 34 6 0 0.301949 -3.474888 -0.221360 35 1 0 -0.471709 -3.637488 -0.980383 36 1 0 1.264794 -3.491925 -0.730780 37 1 0 0.266778 -4.336501 0.454085 38 6 0 2.087989 -0.898805 -0.356069 39 1 0 1.942454 -0.043998 -1.030046 40 7 0 -5.322560 4.452546 -0.383203 41 1 0 -4.492946 2.874025 -0.307657 42 1 0 2.291014 -1.761488 -0.994373 43 6 0 3.306424 -0.601323 0.539198 44 1 0 3.063295 0.232003 1.207171 45 1 0 3.485896 -1.474416 1.179786 46 6 0 4.565259 -0.278437 -0.226452 47 6 0 5.141923 -1.405044 -1.036462 48 1 0 6.149959 -1.201809 -1.397058 49 1 0 5.185383 -2.318199 -0.433769 50 1 0 4.518238 -1.630108 -1.908672 51 6 0 5.094543 0.952611 -0.142137 52 1 0 4.606306 1.680474 0.503025 53 6 0 6.314688 1.450845 -0.828129 54 1 0 6.127211 2.397674 -1.336223 55 1 0 6.727225 0.745685 -1.546173 56 17 0 7.637483 1.804870 0.361177 57 1 0 -6.333900 4.362819 -0.381180 58 1 0 -5.076674 5.088651 0.369051 59 1 0 -5.067336 4.910607 -1.252808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3250687 0.0735091 0.0646227 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.4729376353 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000005 -0.000036 -0.000012 Rot= 1.000000 -0.000008 -0.000003 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94888672 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11631902D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86534305D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049112 -0.000249679 0.000026158 2 6 -0.000018877 0.000110422 0.000065400 3 6 0.000031713 0.000044431 0.000024066 4 6 0.000007106 -0.000034909 -0.000033674 5 6 -0.000011741 -0.000024005 -0.000106983 6 6 -0.000358995 0.000558628 0.000041249 7 1 -0.000001421 0.000005077 0.000002918 8 1 -0.000001538 -0.000003181 -0.000004469 9 1 0.000000491 -0.000001778 0.000000799 10 1 0.000007557 -0.000001955 0.000005551 11 1 0.000003669 0.000003715 -0.000003063 12 1 0.000052388 -0.000009102 -0.000014994 13 6 0.000319365 -0.000451238 0.000113465 14 1 -0.000242450 0.000363117 -0.000032427 15 1 -0.000098112 -0.000204023 0.000168779 16 1 0.000099960 -0.000116919 -0.000406828 17 6 -0.000054657 -0.000110478 0.000104700 18 1 -0.000082063 0.000135804 -0.000176314 19 1 0.000069817 -0.000162639 -0.000106070 20 1 0.000012696 0.000008932 0.000032279 21 6 0.000049370 0.000046837 0.000049933 22 1 0.000006635 -0.000028978 -0.000009371 23 1 -0.000000209 0.000006183 0.000033476 24 1 -0.000028153 0.000018264 -0.000015772 25 6 -0.000024821 0.000142977 0.000124469 26 1 0.000007531 0.000013359 0.000000230 27 1 -0.000005800 0.000011715 0.000013167 28 6 0.000016613 0.000068397 0.000073035 29 1 0.000002272 -0.000001127 0.000000937 30 1 -0.000000455 0.000002057 -0.000000157 31 6 0.000021428 0.000014451 0.000032271 32 1 0.000003873 -0.000001670 0.000001948 33 6 -0.000013997 0.000038768 0.000027665 34 6 -0.000083197 0.000047120 -0.000005289 35 1 -0.000003629 0.000004690 0.000007152 36 1 -0.000010815 0.000003109 -0.000001708 37 1 -0.000002579 0.000002298 -0.000000815 38 6 0.000011295 -0.000003903 0.000010648 39 1 0.000000204 0.000000608 -0.000000370 40 7 -0.000080594 0.000251967 0.000071807 41 1 0.000238141 -0.000451232 -0.000075844 42 1 -0.000000962 0.000000014 0.000000506 43 6 0.000022009 -0.000009882 -0.000002894 44 1 0.000000622 -0.000000236 0.000000126 45 1 0.000000524 -0.000000048 -0.000000862 46 6 0.000014133 -0.000003136 -0.000012893 47 6 0.000011150 0.000001709 -0.000021773 48 1 -0.000001121 0.000001009 -0.000001826 49 1 0.000000751 0.000001123 -0.000001374 50 1 -0.000000689 0.000000173 -0.000000266 51 6 0.000010845 -0.000002438 -0.000008458 52 1 0.000000147 0.000000114 0.000000237 53 6 0.000009262 0.000004886 -0.000006645 54 1 0.000000109 0.000000665 -0.000000003 55 1 -0.000000023 0.000000719 -0.000000091 56 17 0.000014996 0.000001004 -0.000004342 57 1 0.000032108 -0.000001377 0.000003876 58 1 -0.000001205 -0.000025197 -0.000010794 59 1 0.000000210 -0.000015211 0.000029523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558628 RMS 0.000102782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16639 NET REACTION COORDINATE UP TO THIS POINT = 1.95506 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769628 1.421251 0.822472 2 6 0 -2.821266 -1.429345 -0.262318 3 6 0 -4.034991 -1.231427 -0.819137 4 6 0 -4.217028 -0.239923 -1.933940 5 6 0 -4.882217 1.073624 -1.473940 6 6 0 -3.968851 1.834242 -0.527695 7 1 0 -1.976537 -0.875065 -0.673500 8 1 0 -3.252925 -0.005118 -2.395565 9 1 0 -4.846007 -0.676923 -2.718081 10 1 0 -5.078772 1.703716 -2.345699 11 1 0 -5.854884 0.874833 -1.014677 12 1 0 -3.028520 2.131909 -1.002313 13 6 0 -2.525957 1.816308 1.523444 14 1 0 -1.882351 0.929489 1.567113 15 1 0 -1.972186 2.589491 0.990526 16 1 0 -2.713782 2.114504 2.556832 17 6 0 -4.845477 0.842012 1.653711 18 1 0 -4.434883 0.132561 2.376850 19 1 0 -5.266247 1.664735 2.252530 20 1 0 -5.648379 0.377329 1.087835 21 6 0 -5.254822 -2.019725 -0.431556 22 1 0 -5.381589 -2.866581 -1.117204 23 1 0 -5.196811 -2.431173 0.577916 24 1 0 -6.171314 -1.425478 -0.510385 25 6 0 -2.478772 -2.444604 0.789902 26 1 0 -3.258936 -2.489286 1.559179 27 1 0 -2.479220 -3.441572 0.329521 28 6 0 -1.120958 -2.208772 1.473123 29 1 0 -1.148146 -1.268536 2.036472 30 1 0 -0.983318 -3.002994 2.217626 31 6 0 0.846001 -1.107478 0.455172 32 1 0 0.578151 -0.258071 1.087743 33 6 0 0.067278 -2.198223 0.540430 34 6 0 0.299095 -3.473346 -0.221533 35 1 0 -0.476663 -3.635426 -0.978536 36 1 0 1.260543 -3.490446 -0.733577 37 1 0 0.265454 -4.335196 0.453695 38 6 0 2.088364 -0.898948 -0.355751 39 1 0 1.942794 -0.044173 -1.029768 40 7 0 -5.325383 4.460853 -0.380921 41 1 0 -4.489869 2.867943 -0.308914 42 1 0 2.290855 -1.761804 -0.993990 43 6 0 3.307166 -0.601653 0.539081 44 1 0 3.064254 0.231539 1.207301 45 1 0 3.486884 -1.474861 1.179442 46 6 0 4.565745 -0.278527 -0.226888 47 6 0 5.142279 -1.404923 -1.037265 48 1 0 6.150007 -1.201335 -1.398510 49 1 0 5.186418 -2.318077 -0.434620 50 1 0 4.518114 -1.630164 -1.909090 51 6 0 5.094933 0.952545 -0.142373 52 1 0 4.606745 1.680204 0.503059 53 6 0 6.314998 1.451066 -0.828306 54 1 0 6.127407 2.397999 -1.336166 55 1 0 6.727605 0.746121 -1.546519 56 17 0 7.637681 1.804911 0.361143 57 1 0 -6.336749 4.372767 -0.379998 58 1 0 -5.079609 5.095831 0.372175 59 1 0 -5.068893 4.919880 -1.249509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3252397 0.0735018 0.0646239 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.7244787592 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000007 -0.000054 -0.000006 Rot= 1.000000 0.000007 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94891526 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11414888D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85769502D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050670 -0.000191299 -0.000208023 2 6 0.000025527 0.000137180 0.000098016 3 6 -0.000019100 0.000066864 0.000012287 4 6 0.000000891 -0.000004301 -0.000040855 5 6 0.000005531 0.000012910 -0.000072569 6 6 0.000386537 -0.000705535 -0.000134281 7 1 0.000001141 0.000001171 0.000001341 8 1 0.000001212 -0.000000513 0.000002341 9 1 0.000003251 -0.000004902 0.000004018 10 1 -0.000002903 -0.000002652 -0.000009195 11 1 -0.000000084 -0.000002304 -0.000006518 12 1 -0.000065834 -0.000008686 0.000014528 13 6 -0.000295883 -0.000260740 -0.000448857 14 1 0.000377784 -0.000589101 0.000002548 15 1 0.000149852 0.000276621 -0.000242977 16 1 -0.000136196 0.000124923 0.000637792 17 6 -0.000017017 -0.000170108 0.000039805 18 1 -0.000074482 0.000067159 -0.000076753 19 1 0.000057086 -0.000097275 -0.000091442 20 1 0.000030297 0.000032861 0.000035859 21 6 -0.000185749 -0.000097363 0.000074310 22 1 0.000029702 0.000251690 0.000237583 23 1 -0.000051259 0.000104261 -0.000268017 24 1 0.000251235 -0.000204670 0.000032004 25 6 -0.000034828 0.000164086 0.000129646 26 1 0.000007174 0.000005806 -0.000001904 27 1 -0.000005769 0.000018937 0.000007896 28 6 0.000014041 0.000077575 0.000073631 29 1 0.000005105 -0.000007564 0.000000307 30 1 -0.000001897 0.000003165 0.000002019 31 6 0.000018830 0.000017919 0.000036179 32 1 0.000002213 -0.000004198 -0.000002752 33 6 -0.000017699 0.000046326 0.000025582 34 6 -0.000096308 0.000051997 -0.000010313 35 1 0.000000816 0.000001232 0.000007190 36 1 -0.000012314 0.000002062 0.000000823 37 1 -0.000000385 0.000000736 -0.000002365 38 6 0.000008797 -0.000004435 0.000010709 39 1 0.000000285 -0.000000896 0.000000968 40 7 -0.000070710 0.000243397 0.000111252 41 1 -0.000280997 0.000571198 0.000083683 42 1 0.000000402 -0.000000941 0.000000685 43 6 0.000020798 -0.000009227 -0.000002790 44 1 0.000001529 -0.000001196 -0.000000065 45 1 0.000001501 -0.000000954 -0.000000109 46 6 0.000012855 -0.000002606 -0.000013276 47 6 0.000008197 0.000003373 -0.000024985 48 1 -0.000000173 -0.000000061 -0.000001481 49 1 0.000001852 -0.000000208 -0.000001049 50 1 0.000000455 -0.000000692 0.000000028 51 6 0.000011051 -0.000002225 -0.000007039 52 1 0.000000953 -0.000001044 -0.000000190 53 6 0.000008382 0.000005865 -0.000005994 54 1 0.000000199 -0.000000238 0.000000209 55 1 0.000000717 0.000000195 -0.000000579 56 17 0.000016903 0.000000975 -0.000006846 57 1 -0.000034995 0.000025813 -0.000000341 58 1 -0.000009550 0.000033695 0.000016343 59 1 0.000001702 0.000025942 -0.000018013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705535 RMS 0.000135347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16575 NET REACTION COORDINATE UP TO THIS POINT = 2.12081 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770016 1.415835 0.819550 2 6 0 -2.821221 -1.425347 -0.259901 3 6 0 -4.034675 -1.229600 -0.818394 4 6 0 -4.216910 -0.240477 -1.935217 5 6 0 -4.882200 1.073599 -1.476951 6 6 0 -3.969095 1.832949 -0.529451 7 1 0 -1.976389 -0.871438 -0.671366 8 1 0 -3.252822 -0.006239 -2.397155 9 1 0 -4.845723 -0.679238 -2.718484 10 1 0 -5.077100 1.703552 -2.349190 11 1 0 -5.855606 0.875384 -1.019017 12 1 0 -3.028800 2.130801 -1.003621 13 6 0 -2.523761 1.804029 1.520335 14 1 0 -1.877036 0.915355 1.546387 15 1 0 -1.974168 2.586166 0.993267 16 1 0 -2.706363 2.087295 2.561387 17 6 0 -4.846749 0.837682 1.650322 18 1 0 -4.438894 0.120677 2.365829 19 1 0 -5.259558 1.657958 2.255776 20 1 0 -5.654752 0.382359 1.084448 21 6 0 -5.253827 -2.018282 -0.429629 22 1 0 -5.377084 -2.868612 -1.110515 23 1 0 -5.197694 -2.424260 0.581597 24 1 0 -6.170829 -1.426844 -0.513650 25 6 0 -2.479767 -2.439062 0.794225 26 1 0 -3.259102 -2.479949 1.564658 27 1 0 -2.483967 -3.436979 0.335954 28 6 0 -1.120499 -2.206114 1.475603 29 1 0 -1.145066 -1.266548 2.040165 30 1 0 -0.983361 -3.001245 2.219228 31 6 0 0.846699 -1.106863 0.456331 32 1 0 0.580668 -0.257697 1.090005 33 6 0 0.066619 -2.196655 0.541478 34 6 0 0.295776 -3.471545 -0.221609 35 1 0 -0.482637 -3.633234 -0.975999 36 1 0 1.255449 -3.488606 -0.736979 37 1 0 0.264217 -4.333603 0.453478 38 6 0 2.088685 -0.899071 -0.355329 39 1 0 1.943147 -0.044401 -1.029483 40 7 0 -5.326255 4.465614 -0.378275 41 1 0 -4.491290 2.869280 -0.309209 42 1 0 2.290617 -1.762198 -0.993384 43 6 0 3.307880 -0.601951 0.539028 44 1 0 3.065238 0.231094 1.207523 45 1 0 3.487897 -1.475283 1.179143 46 6 0 4.566179 -0.278596 -0.227295 47 6 0 5.142582 -1.404796 -1.038019 48 1 0 6.149899 -1.200762 -1.400166 49 1 0 5.187687 -2.317878 -0.435330 50 1 0 4.517799 -1.630433 -1.909301 51 6 0 5.095293 0.952496 -0.142618 52 1 0 4.607192 1.679956 0.503100 53 6 0 6.315261 1.451282 -0.828527 54 1 0 6.127562 2.398305 -1.336179 55 1 0 6.727956 0.746540 -1.546891 56 17 0 7.637858 1.805008 0.361033 57 1 0 -6.337899 4.379550 -0.378872 58 1 0 -5.080732 5.098716 0.376616 59 1 0 -5.068151 4.926765 -1.245380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3255312 0.0734974 0.0646319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.0481430993 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000077 -0.000005 Rot= 1.000000 -0.000018 -0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94893925 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11401732D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85955150D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117840 -0.000263932 0.000025162 2 6 -0.000043622 0.000105174 0.000041670 3 6 0.000049915 0.000047057 0.000037961 4 6 0.000014612 -0.000031958 -0.000035341 5 6 -0.000010371 -0.000022250 -0.000119125 6 6 -0.000393636 0.000678397 0.000030771 7 1 0.000000029 -0.000003555 -0.000002453 8 1 -0.000001162 -0.000000082 -0.000000991 9 1 -0.000000962 0.000008076 -0.000001863 10 1 0.000005287 0.000002635 0.000016020 11 1 0.000006599 0.000005330 0.000002840 12 1 0.000053569 0.000016178 -0.000007744 13 6 0.000600352 -0.000693857 0.000490730 14 1 -0.000578935 0.000926254 -0.000024799 15 1 -0.000215106 -0.000356108 0.000341497 16 1 0.000197557 -0.000230468 -0.001006359 17 6 -0.000089334 -0.000153213 -0.000759092 18 1 0.000254318 -0.000380129 0.000450572 19 1 -0.000200325 0.000447583 0.000353613 20 1 -0.000040206 -0.000023563 -0.000100751 21 6 0.000100840 0.000075867 0.000053587 22 1 -0.000001564 -0.000081703 -0.000060477 23 1 0.000011262 -0.000018205 0.000079523 24 1 -0.000094215 0.000062311 -0.000020451 25 6 -0.000039843 0.000168551 0.000142751 26 1 0.000011335 -0.000002054 -0.000012506 27 1 0.000000949 0.000007705 0.000007919 28 6 0.000012417 0.000084475 0.000082112 29 1 -0.000004697 -0.000002570 -0.000006721 30 1 0.000000079 -0.000000578 -0.000002412 31 6 0.000024096 0.000016130 0.000036495 32 1 -0.000000039 -0.000002314 0.000000023 33 6 -0.000023916 0.000047516 0.000027893 34 6 -0.000115558 0.000056370 -0.000025050 35 1 0.000012359 0.000000024 0.000013159 36 1 -0.000014875 0.000000764 0.000007105 37 1 0.000002770 0.000005162 -0.000005864 38 6 0.000012688 -0.000006781 0.000012467 39 1 -0.000000375 0.000000641 -0.000000906 40 7 -0.000048886 0.000224881 0.000091658 41 1 0.000284486 -0.000582099 -0.000102845 42 1 -0.000001006 0.000000686 0.000000119 43 6 0.000026469 -0.000016484 -0.000003886 44 1 -0.000001379 0.000000494 0.000000199 45 1 -0.000001642 0.000000649 -0.000000105 46 6 0.000016210 -0.000005384 -0.000015959 47 6 0.000011987 0.000003224 -0.000031536 48 1 -0.000002409 0.000000056 0.000000766 49 1 -0.000000603 0.000001314 0.000000483 50 1 -0.000000737 -0.000000502 0.000001676 51 6 0.000012707 -0.000004722 -0.000007522 52 1 -0.000000788 0.000000504 0.000000289 53 6 0.000008904 0.000007049 -0.000006393 54 1 -0.000000532 -0.000000229 -0.000000128 55 1 -0.000001043 -0.000000331 0.000000535 56 17 0.000021158 0.000001686 -0.000008207 57 1 0.000046671 -0.000029149 0.000001196 58 1 0.000007158 -0.000050850 -0.000016638 59 1 0.000003143 -0.000039672 0.000035333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006359 RMS 0.000190937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16418 NET REACTION COORDINATE UP TO THIS POINT = 2.28499 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768512 1.406895 0.816800 2 6 0 -2.821283 -1.421367 -0.257413 3 6 0 -4.034532 -1.227718 -0.817711 4 6 0 -4.216662 -0.241227 -1.936645 5 6 0 -4.882008 1.073285 -1.480163 6 6 0 -3.969477 1.832106 -0.531332 7 1 0 -1.976269 -0.868288 -0.669620 8 1 0 -3.252586 -0.007582 -2.398872 9 1 0 -4.845391 -0.681646 -2.719033 10 1 0 -5.075154 1.703484 -2.352542 11 1 0 -5.856221 0.876119 -1.023476 12 1 0 -3.027909 2.127427 -1.004852 13 6 0 -2.521407 1.791807 1.517159 14 1 0 -1.875746 0.905599 1.543177 15 1 0 -1.971845 2.573968 0.992121 16 1 0 -2.704002 2.074363 2.555971 17 6 0 -4.847824 0.833388 1.647227 18 1 0 -4.443696 0.119992 2.371175 19 1 0 -5.261562 1.660543 2.246344 20 1 0 -5.655221 0.377199 1.080867 21 6 0 -5.253039 -2.016768 -0.427872 22 1 0 -5.372098 -2.871507 -1.104174 23 1 0 -5.198945 -2.416797 0.585948 24 1 0 -6.171202 -1.427904 -0.518343 25 6 0 -2.480830 -2.433573 0.798483 26 1 0 -3.259442 -2.471093 1.569863 27 1 0 -2.488446 -3.432319 0.342010 28 6 0 -1.120152 -2.203298 1.478001 29 1 0 -1.142298 -1.264276 2.043517 30 1 0 -0.983441 -2.999249 2.220818 31 6 0 0.847397 -1.106212 0.457450 32 1 0 0.583204 -0.257301 1.092262 33 6 0 0.065811 -2.194959 0.542366 34 6 0 0.292228 -3.469588 -0.221920 35 1 0 -0.489015 -3.631191 -0.973414 36 1 0 1.249950 -3.486399 -0.740931 37 1 0 0.263298 -4.331823 0.453093 38 6 0 2.089015 -0.899186 -0.354951 39 1 0 1.943503 -0.044566 -1.029179 40 7 0 -5.328019 4.471919 -0.375114 41 1 0 -4.488134 2.862830 -0.310285 42 1 0 2.290325 -1.762539 -0.992893 43 6 0 3.308632 -0.602318 0.538919 44 1 0 3.066245 0.230567 1.207710 45 1 0 3.488914 -1.475790 1.178767 46 6 0 4.566643 -0.278679 -0.227768 47 6 0 5.142881 -1.404639 -1.038918 48 1 0 6.149726 -1.200104 -1.402076 49 1 0 5.189057 -2.317620 -0.436148 50 1 0 4.517363 -1.630723 -1.909557 51 6 0 5.095673 0.952428 -0.142824 52 1 0 4.607639 1.679641 0.503227 53 6 0 6.315530 1.451556 -0.828691 54 1 0 6.127676 2.398688 -1.336082 55 1 0 6.728284 0.747053 -1.547255 56 17 0 7.638062 1.805099 0.360968 57 1 0 -6.339708 4.387241 -0.378519 58 1 0 -5.083695 5.102823 0.381899 59 1 0 -5.067198 4.934991 -1.240310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3257933 0.0734922 0.0646389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.3665147108 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 -0.000006 0.000013 Rot= 1.000000 0.000009 -0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94897034 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11078468D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85382711D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121231 -0.000225614 -0.000174324 2 6 0.000028536 0.000136358 0.000104037 3 6 -0.000031190 0.000063960 0.000003289 4 6 -0.000003093 -0.000033775 -0.000056293 5 6 0.000028840 -0.000004245 -0.000088800 6 6 0.000231972 -0.000474590 -0.000061147 7 1 -0.000003687 -0.000006910 -0.000000132 8 1 0.000000402 -0.000002133 0.000001998 9 1 0.000002371 -0.000005200 0.000006187 10 1 -0.000000690 -0.000006063 -0.000004194 11 1 0.000003439 -0.000001158 -0.000000193 12 1 -0.000029240 -0.000015570 -0.000001146 13 6 -0.000133122 -0.000156327 -0.000409022 14 1 0.000290633 -0.000417152 -0.000014535 15 1 0.000055339 0.000101292 -0.000101047 16 1 -0.000075109 0.000107962 0.000521750 17 6 0.000011013 -0.000053469 0.000521125 18 1 -0.000204263 0.000386044 -0.000446420 19 1 0.000181207 -0.000417512 -0.000295176 20 1 0.000021670 -0.000010146 0.000059641 21 6 0.000042587 0.000059585 0.000057106 22 1 0.000007176 -0.000023544 -0.000015862 23 1 -0.000000326 -0.000000576 0.000023906 24 1 -0.000017391 0.000012507 -0.000016771 25 6 -0.000041576 0.000171476 0.000146498 26 1 0.000010447 -0.000002205 -0.000013137 27 1 0.000000750 0.000014332 0.000001029 28 6 0.000011274 0.000092148 0.000078062 29 1 -0.000000139 -0.000010767 -0.000006601 30 1 -0.000001740 0.000000329 -0.000001176 31 6 0.000018037 0.000021151 0.000039829 32 1 0.000000662 -0.000007428 -0.000006908 33 6 -0.000024717 0.000056692 0.000024096 34 6 -0.000112439 0.000055317 -0.000023139 35 1 0.000018941 0.000001049 0.000015658 36 1 -0.000024342 0.000000327 0.000013191 37 1 0.000000161 0.000007260 -0.000012238 38 6 0.000009786 -0.000006203 0.000012309 39 1 -0.000000004 -0.000000148 0.000000344 40 7 -0.000061001 0.000225723 0.000116109 41 1 -0.000173599 0.000374229 0.000059288 42 1 0.000000204 -0.000000276 -0.000000332 43 6 0.000023449 -0.000013299 -0.000002507 44 1 0.000000280 -0.000000990 -0.000000686 45 1 0.000000120 -0.000000535 -0.000000381 46 6 0.000014362 -0.000004998 -0.000014582 47 6 0.000009427 0.000001414 -0.000028450 48 1 -0.000001610 -0.000000473 -0.000000155 49 1 0.000000384 0.000000734 -0.000001578 50 1 0.000000850 -0.000000032 0.000000676 51 6 0.000012139 -0.000004695 -0.000006774 52 1 0.000000329 -0.000000853 -0.000000029 53 6 0.000008538 0.000005511 -0.000006384 54 1 -0.000000008 -0.000000205 0.000000558 55 1 0.000000135 0.000000114 0.000000017 56 17 0.000020445 0.000001182 -0.000011662 57 1 0.000027611 0.000018420 0.000000596 58 1 -0.000021515 0.000002800 -0.000020180 59 1 -0.000011487 -0.000010825 0.000034659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521750 RMS 0.000119430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16182 NET REACTION COORDINATE UP TO THIS POINT = 2.44680 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768810 1.400868 0.813846 2 6 0 -2.821445 -1.416982 -0.254729 3 6 0 -4.034345 -1.225931 -0.817134 4 6 0 -4.216477 -0.242229 -1.938367 5 6 0 -4.881572 1.072943 -1.483539 6 6 0 -3.969364 1.830431 -0.533306 7 1 0 -1.976330 -0.864447 -0.667406 8 1 0 -3.252448 -0.009442 -2.401105 9 1 0 -4.845325 -0.684409 -2.719633 10 1 0 -5.072936 1.703156 -2.356283 11 1 0 -5.856533 0.876628 -1.028073 12 1 0 -3.027264 2.124879 -1.006196 13 6 0 -2.519730 1.780383 1.514303 14 1 0 -1.871734 0.893776 1.527230 15 1 0 -1.973233 2.568684 0.994298 16 1 0 -2.698198 2.051767 2.558268 17 6 0 -4.848955 0.828737 1.643747 18 1 0 -4.445681 0.113666 2.364124 19 1 0 -5.259911 1.654301 2.244269 20 1 0 -5.657822 0.375099 1.077485 21 6 0 -5.252159 -2.015495 -0.426236 22 1 0 -5.362684 -2.879303 -1.093625 23 1 0 -5.202985 -2.403604 0.593188 24 1 0 -6.172410 -1.431020 -0.530233 25 6 0 -2.481986 -2.427581 0.803018 26 1 0 -3.259920 -2.461841 1.575274 27 1 0 -2.492974 -3.427112 0.348355 28 6 0 -1.119909 -2.200028 1.480676 29 1 0 -1.139502 -1.261588 2.047171 30 1 0 -0.983625 -2.996800 2.222683 31 6 0 0.848135 -1.105397 0.458726 32 1 0 0.586010 -0.256699 1.094674 33 6 0 0.064841 -2.192940 0.543465 34 6 0 0.288227 -3.467274 -0.222155 35 1 0 -0.495105 -3.627854 -0.971594 36 1 0 1.244440 -3.484461 -0.743751 37 1 0 0.260475 -4.329901 0.452333 38 6 0 2.089376 -0.899384 -0.354511 39 1 0 1.943976 -0.044858 -1.028888 40 7 0 -5.328562 4.476384 -0.371363 41 1 0 -4.487581 2.861951 -0.310524 42 1 0 2.289924 -1.763048 -0.992279 43 6 0 3.309497 -0.602836 0.538790 44 1 0 3.067437 0.229841 1.207952 45 1 0 3.490089 -1.476498 1.178294 46 6 0 4.567185 -0.278884 -0.228304 47 6 0 5.143229 -1.404543 -1.039988 48 1 0 6.149626 -1.199515 -1.404101 49 1 0 5.190407 -2.317517 -0.437286 50 1 0 4.517012 -1.630915 -1.910049 51 6 0 5.096141 0.952235 -0.143055 52 1 0 4.608212 1.679153 0.503406 53 6 0 6.315846 1.451760 -0.828909 54 1 0 6.127795 2.399021 -1.335987 55 1 0 6.728680 0.747548 -1.547710 56 17 0 7.638341 1.805151 0.360817 57 1 0 -6.340273 4.392792 -0.376721 58 1 0 -5.085371 5.105463 0.387529 59 1 0 -5.066124 4.941676 -1.234809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3261153 0.0734870 0.0646486 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.7221360280 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000010 -0.000081 -0.000006 Rot= 1.000000 -0.000005 -0.000004 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94899538 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10673879D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85452928D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145234 -0.000206864 -0.000029076 2 6 -0.000041845 0.000105991 0.000037758 3 6 0.000049101 0.000025442 0.000011084 4 6 0.000019255 -0.000029042 -0.000037247 5 6 -0.000004136 -0.000000288 -0.000096692 6 6 -0.000153263 0.000277479 -0.000043238 7 1 0.000001580 0.000003201 0.000000368 8 1 -0.000001488 0.000000058 0.000000620 9 1 0.000000411 0.000005549 0.000001450 10 1 0.000000546 -0.000000568 0.000007100 11 1 0.000001474 -0.000000356 0.000000880 12 1 0.000006669 0.000010926 0.000007750 13 6 0.000245957 -0.000512957 0.000202675 14 1 -0.000256620 0.000380936 -0.000005335 15 1 -0.000060451 -0.000060766 0.000106974 16 1 0.000070277 -0.000095344 -0.000448034 17 6 -0.000072741 -0.000202632 -0.000535317 18 1 0.000121294 -0.000287071 0.000315224 19 1 -0.000125638 0.000284841 0.000196761 20 1 -0.000011239 0.000037715 -0.000013305 21 6 -0.000260353 -0.000175516 0.000069238 22 1 0.000014539 0.000344053 0.000298855 23 1 -0.000063857 0.000120076 -0.000368375 24 1 0.000329722 -0.000261783 0.000064871 25 6 -0.000036768 0.000167792 0.000122463 26 1 -0.000002754 0.000000558 0.000004991 27 1 -0.000001666 -0.000005928 0.000001442 28 6 0.000005227 0.000089063 0.000072014 29 1 -0.000000495 0.000001497 0.000000413 30 1 0.000000067 -0.000000861 -0.000000078 31 6 0.000018242 0.000019446 0.000035903 32 1 -0.000000129 -0.000001345 0.000000372 33 6 -0.000027977 0.000053277 0.000029649 34 6 -0.000124153 0.000082778 0.000003035 35 1 -0.000016768 0.000000789 -0.000014876 36 1 0.000025653 0.000000815 -0.000012547 37 1 -0.000002565 -0.000013958 0.000016131 38 6 0.000008883 -0.000005204 0.000013543 39 1 -0.000000203 0.000000079 -0.000000239 40 7 0.000004429 0.000154401 0.000156253 41 1 0.000114388 -0.000237522 -0.000074960 42 1 -0.000000749 0.000000672 0.000000855 43 6 0.000023635 -0.000016856 -0.000003371 44 1 -0.000000172 -0.000000120 0.000000432 45 1 -0.000000634 0.000000131 -0.000000179 46 6 0.000014100 -0.000006616 -0.000015210 47 6 0.000007944 0.000002966 -0.000032030 48 1 -0.000000714 -0.000000147 0.000000524 49 1 -0.000000372 -0.000000220 0.000000331 50 1 -0.000000396 -0.000000351 0.000000424 51 6 0.000012250 -0.000006599 -0.000005837 52 1 0.000000004 -0.000000127 -0.000000082 53 6 0.000007461 0.000005345 -0.000006004 54 1 -0.000000181 -0.000000682 -0.000000335 55 1 -0.000000421 -0.000000489 0.000000071 56 17 0.000022502 0.000000673 -0.000013509 57 1 -0.000024142 -0.000020126 -0.000002726 58 1 0.000006818 -0.000021544 -0.000006049 59 1 0.000015229 -0.000004673 -0.000015806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535317 RMS 0.000119731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16474 NET REACTION COORDINATE UP TO THIS POINT = 2.61154 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767566 1.392511 0.810634 2 6 0 -2.821677 -1.412836 -0.252036 3 6 0 -4.034210 -1.224357 -0.816608 4 6 0 -4.216270 -0.243218 -1.939952 5 6 0 -4.881248 1.072634 -1.487061 6 6 0 -3.969530 1.829302 -0.535476 7 1 0 -1.976431 -0.860877 -0.665223 8 1 0 -3.252231 -0.011188 -2.403014 9 1 0 -4.845107 -0.686994 -2.720294 10 1 0 -5.070720 1.702865 -2.360155 11 1 0 -5.857074 0.877368 -1.032973 12 1 0 -3.026603 2.122241 -1.007702 13 6 0 -2.517530 1.768330 1.511131 14 1 0 -1.869440 0.883119 1.520716 15 1 0 -1.972024 2.559041 0.994011 16 1 0 -2.695509 2.036234 2.555075 17 6 0 -4.849873 0.823625 1.639987 18 1 0 -4.450655 0.106887 2.362342 19 1 0 -5.257745 1.652594 2.239737 20 1 0 -5.660949 0.374270 1.073391 21 6 0 -5.251435 -2.014204 -0.424894 22 1 0 -5.365530 -2.873239 -1.094699 23 1 0 -5.199891 -2.406885 0.590889 24 1 0 -6.170354 -1.429748 -0.522473 25 6 0 -2.483153 -2.421522 0.807935 26 1 0 -3.260246 -2.452147 1.581285 27 1 0 -2.497396 -3.422069 0.355465 28 6 0 -1.119679 -2.196343 1.483598 29 1 0 -1.136779 -1.258350 2.050897 30 1 0 -0.983722 -2.993795 2.224939 31 6 0 0.848863 -1.104342 0.460177 32 1 0 0.588878 -0.255825 1.097281 33 6 0 0.063794 -2.190624 0.544761 34 6 0 0.283945 -3.464684 -0.222245 35 1 0 -0.501107 -3.623660 -0.970293 36 1 0 1.239140 -3.482745 -0.745769 37 1 0 0.256390 -4.327796 0.451677 38 6 0 2.089690 -0.899461 -0.353958 39 1 0 1.944429 -0.045035 -1.028499 40 7 0 -5.329503 4.481499 -0.367592 41 1 0 -4.485670 2.857936 -0.311674 42 1 0 2.289368 -1.763465 -0.991544 43 6 0 3.310361 -0.603311 0.538725 44 1 0 3.068683 0.229169 1.208273 45 1 0 3.491233 -1.477170 1.177881 46 6 0 4.567704 -0.279089 -0.228822 47 6 0 5.143482 -1.404465 -1.041069 48 1 0 6.149569 -1.199123 -1.405854 49 1 0 5.191311 -2.317517 -0.438527 50 1 0 4.516713 -1.630876 -1.910723 51 6 0 5.096617 0.952027 -0.143282 52 1 0 4.608825 1.678674 0.503589 53 6 0 6.316162 1.451905 -0.829167 54 1 0 6.127908 2.399240 -1.336031 55 1 0 6.729063 0.747906 -1.548141 56 17 0 7.638619 1.805238 0.360595 57 1 0 -6.341354 4.399306 -0.375055 58 1 0 -5.086987 5.108402 0.393254 59 1 0 -5.065042 4.948860 -1.229348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3264494 0.0734820 0.0646591 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.1066366207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000028 -0.000020 0.000011 Rot= 1.000000 -0.000004 -0.000005 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94901910 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11077854D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85157560D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082520 -0.000182299 -0.000171014 2 6 -0.000010694 0.000100472 0.000066649 3 6 -0.000014796 0.000059299 0.000024740 4 6 -0.000006736 -0.000033051 -0.000046445 5 6 0.000028095 -0.000017868 -0.000074254 6 6 0.000086923 -0.000177108 0.000019031 7 1 -0.000001086 -0.000006735 -0.000003075 8 1 0.000000304 -0.000001297 0.000001875 9 1 0.000002558 -0.000000988 0.000003742 10 1 0.000002389 -0.000002784 0.000000582 11 1 0.000007330 0.000002064 -0.000003847 12 1 -0.000004758 -0.000003801 -0.000009622 13 6 -0.000002231 -0.000162266 -0.000215497 14 1 0.000110206 -0.000123949 -0.000014906 15 1 -0.000009625 -0.000022425 -0.000005266 16 1 -0.000023907 0.000022502 0.000188949 17 6 -0.000036622 -0.000084790 0.000098411 18 1 -0.000060655 0.000127407 -0.000137109 19 1 0.000067284 -0.000136903 -0.000085675 20 1 0.000036319 0.000015559 0.000021905 21 6 0.000513494 0.000404427 -0.000013662 22 1 -0.000020648 -0.000615667 -0.000517513 23 1 0.000107139 -0.000206723 0.000649037 24 1 -0.000575238 0.000447340 -0.000120067 25 6 -0.000040612 0.000134241 0.000129654 26 1 0.000019229 0.000005355 -0.000018743 27 1 -0.000000095 0.000028195 0.000013945 28 6 0.000006615 0.000094044 0.000072635 29 1 0.000001439 -0.000012238 -0.000007344 30 1 -0.000001825 0.000004337 0.000000949 31 6 0.000014337 0.000025622 0.000039537 32 1 0.000003273 -0.000009504 -0.000006609 33 6 -0.000024345 0.000056033 0.000025359 34 6 -0.000113093 0.000076365 -0.000007551 35 1 0.000001160 0.000003329 0.000002721 36 1 -0.000003273 0.000003379 0.000000550 37 1 -0.000004393 -0.000002777 0.000003939 38 6 0.000008223 -0.000004025 0.000013174 39 1 0.000000085 -0.000000003 0.000000610 40 7 -0.000034090 0.000155682 0.000094721 41 1 -0.000046453 0.000081023 0.000019903 42 1 -0.000000730 0.000000732 0.000001249 43 6 0.000022057 -0.000014068 -0.000001835 44 1 0.000000887 -0.000001087 -0.000000436 45 1 0.000000276 -0.000000155 -0.000000514 46 6 0.000013492 -0.000006783 -0.000013528 47 6 0.000005698 0.000001324 -0.000029127 48 1 -0.000000408 0.000000229 -0.000001102 49 1 0.000000216 -0.000000185 -0.000000802 50 1 -0.000000606 -0.000000002 -0.000000443 51 6 0.000012478 -0.000006987 -0.000005150 52 1 0.000000624 -0.000000738 -0.000000010 53 6 0.000008300 0.000002128 -0.000006518 54 1 -0.000000038 -0.000000186 0.000000035 55 1 0.000000085 0.000000027 -0.000000055 56 17 0.000022319 0.000000285 -0.000017143 57 1 0.000032159 0.000005892 0.000006707 58 1 -0.000009942 -0.000000760 -0.000000356 59 1 -0.000005574 -0.000019136 0.000034608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649037 RMS 0.000120940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16480 NET REACTION COORDINATE UP TO THIS POINT = 2.77634 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767155 1.385512 0.807729 2 6 0 -2.822001 -1.408703 -0.249622 3 6 0 -4.034141 -1.222799 -0.816368 4 6 0 -4.215922 -0.244415 -1.941930 5 6 0 -4.880482 1.072033 -1.490483 6 6 0 -3.969107 1.827306 -0.537412 7 1 0 -1.976638 -0.857341 -0.663338 8 1 0 -3.251858 -0.013277 -2.405357 9 1 0 -4.844883 -0.689701 -2.721266 10 1 0 -5.068089 1.702536 -2.363758 11 1 0 -5.857099 0.877670 -1.037719 12 1 0 -3.025581 2.119294 -1.009010 13 6 0 -2.516008 1.757822 1.508342 14 1 0 -1.865166 0.874086 1.508481 15 1 0 -1.973706 2.553729 0.995521 16 1 0 -2.691691 2.017121 2.555276 17 6 0 -4.851138 0.819410 1.636598 18 1 0 -4.454997 0.099592 2.356999 19 1 0 -5.254323 1.648999 2.237989 20 1 0 -5.664917 0.375334 1.069835 21 6 0 -5.250674 -2.013283 -0.423890 22 1 0 -5.354095 -2.884165 -1.084283 23 1 0 -5.204626 -2.392127 0.599721 24 1 0 -6.172995 -1.433065 -0.538167 25 6 0 -2.484482 -2.415354 0.812582 26 1 0 -3.260895 -2.442251 1.586815 27 1 0 -2.502108 -3.416906 0.362516 28 6 0 -1.119667 -2.192462 1.486349 29 1 0 -1.134373 -1.254830 2.054212 30 1 0 -0.984086 -2.990371 2.227245 31 6 0 0.849592 -1.103251 0.461630 32 1 0 0.591868 -0.254931 1.099906 33 6 0 0.062622 -2.188181 0.546003 34 6 0 0.279393 -3.461893 -0.222474 35 1 0 -0.506804 -3.618475 -0.969787 36 1 0 1.233911 -3.481290 -0.747073 37 1 0 0.250795 -4.325638 0.450549 38 6 0 2.090032 -0.899601 -0.353397 39 1 0 1.944954 -0.045293 -1.028132 40 7 0 -5.329679 4.485094 -0.363060 41 1 0 -4.484083 2.854532 -0.311957 42 1 0 2.288776 -1.763985 -0.990766 43 6 0 3.311285 -0.603878 0.538637 44 1 0 3.070029 0.228372 1.208620 45 1 0 3.492474 -1.477964 1.177396 46 6 0 4.568259 -0.279355 -0.229391 47 6 0 5.143690 -1.404389 -1.042340 48 1 0 6.149445 -1.198727 -1.407855 49 1 0 5.192173 -2.317594 -0.440082 50 1 0 4.516308 -1.630706 -1.911582 51 6 0 5.097166 0.951737 -0.143493 52 1 0 4.609573 1.678074 0.503875 53 6 0 6.316527 1.451992 -0.829434 54 1 0 6.128043 2.399401 -1.336076 55 1 0 6.729505 0.748224 -1.548591 56 17 0 7.638946 1.805296 0.360351 57 1 0 -6.341539 4.404084 -0.372213 58 1 0 -5.087868 5.109813 0.399788 59 1 0 -5.063573 4.954631 -1.223040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3268042 0.0734771 0.0646713 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4642799262 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000007 -0.000049 0.000009 Rot= 1.000000 0.000002 -0.000004 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94904096 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10656236D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85116332D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001012 -0.000201519 -0.000075090 2 6 -0.000000448 0.000102435 0.000069788 3 6 0.000002147 0.000015659 -0.000018477 4 6 0.000019640 -0.000027739 -0.000047910 5 6 0.000018081 -0.000002182 -0.000092302 6 6 0.000022132 -0.000102897 -0.000075540 7 1 0.000000069 -0.000000552 -0.000000032 8 1 0.000000340 -0.000000261 -0.000000757 9 1 -0.000000893 -0.000002606 0.000000466 10 1 0.000000036 -0.000002393 0.000002170 11 1 0.000001435 0.000000925 0.000001001 12 1 0.000006252 0.000000212 0.000002220 13 6 0.000137330 -0.000318527 0.000025660 14 1 -0.000076499 0.000120748 -0.000002649 15 1 -0.000041567 -0.000040296 0.000060026 16 1 0.000042878 -0.000027961 -0.000124219 17 6 -0.000044008 -0.000086769 -0.000173396 18 1 0.000047198 -0.000031626 0.000038776 19 1 -0.000026213 0.000046695 0.000060820 20 1 0.000003733 -0.000020399 -0.000021446 21 6 -0.000519621 -0.000390753 0.000068127 22 1 0.000027092 0.000668654 0.000557480 23 1 -0.000120868 0.000222978 -0.000689758 24 1 0.000634634 -0.000483595 0.000121154 25 6 -0.000044427 0.000158954 0.000116026 26 1 0.000004425 -0.000000957 -0.000006624 27 1 -0.000005383 0.000002263 -0.000000645 28 6 -0.000000736 0.000097950 0.000069277 29 1 -0.000001944 0.000002562 0.000001072 30 1 0.000001414 -0.000006744 0.000000320 31 6 0.000015428 0.000024644 0.000039545 32 1 -0.000000400 -0.000003931 -0.000001759 33 6 -0.000031032 0.000059056 0.000031809 34 6 -0.000132312 0.000090875 0.000006262 35 1 -0.000015615 -0.000002803 -0.000016088 36 1 0.000028557 0.000000819 -0.000017345 37 1 0.000001220 -0.000015254 0.000016640 38 6 0.000007225 -0.000004863 0.000016411 39 1 -0.000000237 -0.000000246 -0.000000225 40 7 0.000014412 0.000107505 0.000152374 41 1 -0.000036330 0.000078192 0.000000261 42 1 0.000000298 0.000000540 -0.000000379 43 6 0.000022464 -0.000015872 -0.000000900 44 1 -0.000000328 -0.000000412 -0.000000318 45 1 -0.000000352 -0.000000027 -0.000000294 46 6 0.000012785 -0.000008027 -0.000014011 47 6 0.000002559 0.000001461 -0.000032625 48 1 -0.000000227 0.000000510 -0.000000596 49 1 0.000000516 -0.000000332 0.000000287 50 1 -0.000000681 -0.000000352 0.000000213 51 6 0.000013189 -0.000008881 -0.000004653 52 1 0.000000112 -0.000000384 -0.000000014 53 6 0.000008482 0.000000480 -0.000006583 54 1 0.000000001 -0.000000074 0.000000402 55 1 -0.000000049 -0.000000033 0.000000104 56 17 0.000024022 0.000000164 -0.000020190 57 1 -0.000017690 0.000000920 -0.000002592 58 1 -0.000003537 -0.000001977 -0.000005039 59 1 0.000002303 0.000006041 -0.000006236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689758 RMS 0.000126330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16539 NET REACTION COORDINATE UP TO THIS POINT = 2.94173 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766680 1.378338 0.804357 2 6 0 -2.822377 -1.404411 -0.246884 3 6 0 -4.034002 -1.221542 -0.816209 4 6 0 -4.215617 -0.245780 -1.943970 5 6 0 -4.879777 1.071490 -1.494309 6 6 0 -3.968798 1.825454 -0.539779 7 1 0 -1.976894 -0.853553 -0.661013 8 1 0 -3.251529 -0.015586 -2.407795 9 1 0 -4.844716 -0.692576 -2.722303 10 1 0 -5.065370 1.702027 -2.367962 11 1 0 -5.857269 0.878249 -1.042920 12 1 0 -3.024587 2.116531 -1.010599 13 6 0 -2.514341 1.746704 1.505374 14 1 0 -1.862136 0.864201 1.498256 15 1 0 -1.974180 2.546662 0.996631 16 1 0 -2.688094 1.999311 2.554202 17 6 0 -4.851965 0.814299 1.632692 18 1 0 -4.457140 0.094295 2.353714 19 1 0 -5.253808 1.645029 2.233665 20 1 0 -5.666295 0.371551 1.065647 21 6 0 -5.249964 -2.012405 -0.423104 22 1 0 -5.355228 -2.880061 -1.084092 23 1 0 -5.203041 -2.393381 0.597890 24 1 0 -6.171063 -1.432983 -0.533891 25 6 0 -2.485893 -2.408822 0.817838 26 1 0 -3.261486 -2.431817 1.593073 27 1 0 -2.506866 -3.411465 0.370271 28 6 0 -1.119679 -2.188223 1.489560 29 1 0 -1.131878 -1.251020 2.058163 30 1 0 -0.984351 -2.986802 2.229803 31 6 0 0.850301 -1.101921 0.463389 32 1 0 0.594985 -0.253826 1.102956 33 6 0 0.061261 -2.185382 0.547492 34 6 0 0.274439 -3.458722 -0.222589 35 1 0 -0.513940 -3.613760 -0.968057 36 1 0 1.227650 -3.478862 -0.749762 37 1 0 0.246566 -4.323013 0.449885 38 6 0 2.090302 -0.899590 -0.352639 39 1 0 1.945432 -0.045343 -1.027506 40 7 0 -5.329582 4.488739 -0.358218 41 1 0 -4.482791 2.852087 -0.312497 42 1 0 2.287995 -1.764320 -0.989873 43 6 0 3.312253 -0.604466 0.538643 44 1 0 3.071535 0.227534 1.209131 45 1 0 3.493744 -1.478832 1.176934 46 6 0 4.568811 -0.279675 -0.229966 47 6 0 5.143802 -1.404362 -1.043687 48 1 0 6.149095 -1.198276 -1.410246 49 1 0 5.193247 -2.317648 -0.441618 50 1 0 4.515577 -1.630766 -1.912301 51 6 0 5.097764 0.951373 -0.143701 52 1 0 4.610421 1.677389 0.504216 53 6 0 6.316903 1.452022 -0.829753 54 1 0 6.128145 2.399498 -1.336169 55 1 0 6.729954 0.748489 -1.549099 56 17 0 7.639325 1.805364 0.359993 57 1 0 -6.341553 4.409055 -0.368925 58 1 0 -5.088243 5.111204 0.406622 59 1 0 -5.062080 4.960689 -1.216473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3271890 0.0734726 0.0646854 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.8890697809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000012 -0.000041 0.000015 Rot= 1.000000 -0.000006 -0.000007 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94906427 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10942486D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85111010D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081144 -0.000159837 -0.000047580 2 6 -0.000052214 0.000079154 0.000027427 3 6 0.000038340 0.000025003 0.000020986 4 6 0.000009259 -0.000037451 -0.000036054 5 6 0.000010241 -0.000010718 -0.000073636 6 6 -0.000072787 0.000146302 -0.000004310 7 1 0.000000099 -0.000000916 -0.000000349 8 1 -0.000001303 -0.000001325 0.000001213 9 1 0.000001011 0.000003007 0.000001813 10 1 0.000002398 -0.000003237 0.000004609 11 1 0.000005305 0.000000539 -0.000003542 12 1 -0.000005120 0.000003456 0.000001795 13 6 0.000069385 -0.000246776 -0.000008102 14 1 -0.000060132 0.000098509 -0.000006996 15 1 -0.000013457 -0.000018304 0.000031363 16 1 0.000007888 -0.000031052 -0.000108686 17 6 -0.000012664 -0.000121863 -0.000081122 18 1 -0.000018229 -0.000032023 0.000010255 19 1 -0.000014146 0.000014863 -0.000002912 20 1 -0.000012192 0.000018748 0.000018911 21 6 0.000286487 0.000238804 -0.000004881 22 1 -0.000006852 -0.000356881 -0.000280799 23 1 0.000058553 -0.000108201 0.000351257 24 1 -0.000326548 0.000239474 -0.000072819 25 6 -0.000038319 0.000118245 0.000110068 26 1 0.000013296 0.000006131 -0.000009034 27 1 0.000000902 0.000020856 0.000013928 28 6 -0.000000879 0.000087018 0.000067019 29 1 0.000001674 -0.000007527 -0.000004774 30 1 -0.000001468 0.000005542 -0.000000375 31 6 0.000009836 0.000025566 0.000039515 32 1 0.000002905 -0.000008193 -0.000004351 33 6 -0.000024734 0.000060977 0.000024138 34 6 -0.000099433 0.000057748 -0.000027024 35 1 0.000022821 0.000005273 0.000025802 36 1 -0.000038041 0.000003181 0.000019937 37 1 -0.000002613 0.000014909 -0.000016045 38 6 0.000005317 -0.000000326 0.000015642 39 1 0.000000096 0.000000443 0.000000824 40 7 0.000009385 0.000099712 0.000126193 41 1 0.000079110 -0.000159084 -0.000054549 42 1 -0.000001605 0.000001094 0.000001915 43 6 0.000020432 -0.000015018 -0.000000321 44 1 0.000001004 -0.000001135 -0.000000039 45 1 -0.000000136 -0.000000024 -0.000000607 46 6 0.000011827 -0.000007957 -0.000012719 47 6 0.000002544 -0.000000744 -0.000031895 48 1 -0.000003723 -0.000000470 -0.000000026 49 1 0.000000003 0.000001638 -0.000002084 50 1 0.000000404 -0.000000218 0.000001752 51 6 0.000012740 -0.000009077 -0.000003674 52 1 0.000000700 -0.000000861 -0.000000126 53 6 0.000007678 -0.000000309 -0.000006697 54 1 -0.000000135 -0.000000546 -0.000000245 55 1 -0.000000211 -0.000000200 -0.000000049 56 17 0.000025438 -0.000001071 -0.000022707 57 1 0.000006651 -0.000006233 0.000004241 58 1 -0.000001633 -0.000015752 -0.000006511 59 1 0.000003700 -0.000012861 0.000015039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356881 RMS 0.000074547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16452 NET REACTION COORDINATE UP TO THIS POINT = 3.10624 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765569 1.370391 0.801247 2 6 0 -2.822842 -1.400189 -0.244356 3 6 0 -4.033902 -1.220263 -0.816279 4 6 0 -4.215086 -0.247156 -1.946154 5 6 0 -4.878863 1.070737 -1.497965 6 6 0 -3.968424 1.823644 -0.541933 7 1 0 -1.977225 -0.849843 -0.658866 8 1 0 -3.250929 -0.017837 -2.410219 9 1 0 -4.844288 -0.695293 -2.723584 10 1 0 -5.062658 1.701511 -2.371775 11 1 0 -5.857139 0.878386 -1.047896 12 1 0 -3.023546 2.113750 -1.012019 13 6 0 -2.512980 1.736757 1.502670 14 1 0 -1.857770 0.857074 1.488995 15 1 0 -1.976132 2.541822 0.998115 16 1 0 -2.686245 1.982580 2.552869 17 6 0 -4.852634 0.808829 1.628911 18 1 0 -4.461294 0.085646 2.348769 19 1 0 -5.250303 1.640795 2.231215 20 1 0 -5.669729 0.371420 1.061624 21 6 0 -5.249178 -2.011861 -0.422733 22 1 0 -5.347628 -2.886414 -1.077749 23 1 0 -5.205613 -2.384504 0.602543 24 1 0 -6.172351 -1.435770 -0.543552 25 6 0 -2.487415 -2.402281 0.822888 26 1 0 -3.262341 -2.421502 1.598949 27 1 0 -2.511544 -3.406001 0.377926 28 6 0 -1.119928 -2.183703 1.492714 29 1 0 -1.129820 -1.246817 2.061786 30 1 0 -0.984869 -2.982700 2.232538 31 6 0 0.850904 -1.100375 0.465235 32 1 0 0.598008 -0.252485 1.106029 33 6 0 0.059758 -2.182329 0.549060 34 6 0 0.269378 -3.455288 -0.222573 35 1 0 -0.520279 -3.608112 -0.967041 36 1 0 1.221732 -3.476652 -0.751055 37 1 0 0.240856 -4.320205 0.448999 38 6 0 2.090484 -0.899447 -0.351794 39 1 0 1.945880 -0.045201 -1.026726 40 7 0 -5.329592 4.492384 -0.353161 41 1 0 -4.480566 2.847506 -0.313494 42 1 0 2.286972 -1.764508 -0.988955 43 6 0 3.313222 -0.605112 0.538681 44 1 0 3.073167 0.226597 1.209769 45 1 0 3.494978 -1.479829 1.176417 46 6 0 4.569344 -0.280087 -0.230567 47 6 0 5.143766 -1.404422 -1.045155 48 1 0 6.148599 -1.197992 -1.412760 49 1 0 5.194087 -2.317833 -0.443345 50 1 0 4.514658 -1.630794 -1.913137 51 6 0 5.098421 0.950880 -0.143896 52 1 0 4.611409 1.676572 0.504634 53 6 0 6.317319 1.451895 -0.830120 54 1 0 6.128259 2.399398 -1.336376 55 1 0 6.730419 0.748549 -1.549620 56 17 0 7.639775 1.805356 0.359526 57 1 0 -6.341597 4.413989 -0.364650 58 1 0 -5.088073 5.112521 0.413423 59 1 0 -5.061182 4.966466 -1.209883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3275716 0.0734684 0.0647002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.2883297888 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000022 -0.000033 0.000020 Rot= 1.000000 0.000005 -0.000005 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94908471 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11139073D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84951705D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094386 -0.000133406 -0.000174155 2 6 0.000011177 0.000089778 0.000070749 3 6 -0.000021511 0.000018780 -0.000019995 4 6 0.000010874 -0.000019178 -0.000047230 5 6 0.000034004 -0.000007052 -0.000059721 6 6 0.000140783 -0.000336133 -0.000052215 7 1 0.000000281 -0.000000394 -0.000001293 8 1 0.000002284 -0.000000608 -0.000001091 9 1 0.000000932 -0.000006981 -0.000000107 10 1 0.000000887 -0.000001134 -0.000007568 11 1 -0.000000746 0.000000230 -0.000002906 12 1 0.000006795 -0.000011086 -0.000007484 13 6 0.000079672 -0.000073422 -0.000105287 14 1 0.000055522 -0.000048257 -0.000007692 15 1 -0.000054375 -0.000086280 0.000045853 16 1 0.000019388 0.000001765 0.000079176 17 6 -0.000051038 -0.000084942 -0.000056585 18 1 -0.000000670 0.000029174 -0.000020053 19 1 0.000018323 -0.000032087 -0.000005503 20 1 0.000034544 0.000000540 -0.000000789 21 6 -0.000202700 -0.000158675 0.000006434 22 1 0.000017808 0.000276884 0.000228110 23 1 -0.000049474 0.000087960 -0.000260160 24 1 0.000264241 -0.000195625 0.000044572 25 6 -0.000035202 0.000128107 0.000092817 26 1 0.000002322 0.000007950 -0.000001561 27 1 -0.000007186 0.000007417 0.000003825 28 6 -0.000001527 0.000085991 0.000059333 29 1 0.000000684 0.000001705 0.000001618 30 1 -0.000000096 0.000000095 0.000002266 31 6 0.000008359 0.000027015 0.000036761 32 1 0.000002882 -0.000003815 -0.000000752 33 6 -0.000026344 0.000056027 0.000029095 34 6 -0.000102698 0.000076658 0.000012638 35 1 -0.000015751 0.000003486 -0.000009336 36 1 0.000014129 0.000001549 -0.000014504 37 1 -0.000004225 -0.000005566 0.000008301 38 6 0.000002445 0.000002803 0.000017103 39 1 0.000000329 -0.000000018 0.000000847 40 7 0.000020136 0.000062930 0.000129492 41 1 -0.000125093 0.000237295 0.000056345 42 1 -0.000000753 0.000001177 0.000001004 43 6 0.000016883 -0.000012352 0.000002162 44 1 0.000001502 -0.000001869 -0.000000450 45 1 0.000000626 -0.000000568 -0.000000946 46 6 0.000009202 -0.000008072 -0.000010924 47 6 -0.000002811 -0.000001275 -0.000028030 48 1 -0.000001098 0.000000284 -0.000001869 49 1 0.000000726 -0.000000145 -0.000001727 50 1 -0.000000395 0.000000098 -0.000000124 51 6 0.000011860 -0.000009887 -0.000002675 52 1 0.000001108 -0.000001211 0.000000045 53 6 0.000007486 -0.000003355 -0.000006540 54 1 0.000000125 -0.000000144 0.000000095 55 1 0.000000424 -0.000000024 -0.000000352 56 17 0.000024209 -0.000002803 -0.000026838 57 1 -0.000025222 0.000008630 0.000004558 58 1 -0.000004520 0.000017662 0.000014661 59 1 0.000004871 0.000014373 -0.000011400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336133 RMS 0.000068293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16644 NET REACTION COORDINATE UP TO THIS POINT = 3.27269 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765422 1.363661 0.797730 2 6 0 -2.823255 -1.395647 -0.241662 3 6 0 -4.033637 -1.219194 -0.816593 4 6 0 -4.214565 -0.248740 -1.948664 5 6 0 -4.877954 1.069886 -1.501951 6 6 0 -3.967720 1.820883 -0.544412 7 1 0 -1.977528 -0.845618 -0.656339 8 1 0 -3.250348 -0.020264 -2.412999 9 1 0 -4.843842 -0.698318 -2.725166 10 1 0 -5.059751 1.700816 -2.376070 11 1 0 -5.857066 0.878449 -1.053282 12 1 0 -3.022392 2.110606 -1.013782 13 6 0 -2.511751 1.726746 1.499871 14 1 0 -1.855339 0.848069 1.480396 15 1 0 -1.976442 2.534400 0.998541 16 1 0 -2.683207 1.967297 2.551678 17 6 0 -4.853956 0.804253 1.624945 18 1 0 -4.464389 0.080463 2.345079 19 1 0 -5.250001 1.637116 2.227008 20 1 0 -5.671681 0.368654 1.057297 21 6 0 -5.248216 -2.011532 -0.422725 22 1 0 -5.344468 -2.887202 -1.075329 23 1 0 -5.205879 -2.381553 0.602957 24 1 0 -6.171530 -1.437519 -0.546177 25 6 0 -2.489017 -2.395256 0.828346 26 1 0 -3.263164 -2.410161 1.605386 27 1 0 -2.516684 -3.400200 0.386255 28 6 0 -1.120138 -2.178922 1.496130 29 1 0 -1.127535 -1.242392 2.065788 30 1 0 -0.985342 -2.978460 2.235432 31 6 0 0.851532 -1.098659 0.467288 32 1 0 0.601193 -0.251042 1.109461 33 6 0 0.058198 -2.179048 0.550771 34 6 0 0.263958 -3.451539 -0.222654 35 1 0 -0.527740 -3.602252 -0.965486 36 1 0 1.215082 -3.473935 -0.753449 37 1 0 0.235544 -4.317134 0.448104 38 6 0 2.090624 -0.899125 -0.350827 39 1 0 1.946312 -0.044781 -1.025706 40 7 0 -5.328453 4.494266 -0.347042 41 1 0 -4.479695 2.845661 -0.313291 42 1 0 2.285814 -1.764447 -0.988040 43 6 0 3.314235 -0.605795 0.538788 44 1 0 3.074965 0.225546 1.210608 45 1 0 3.496247 -1.480971 1.175824 46 6 0 4.569872 -0.280537 -0.231166 47 6 0 5.143604 -1.404473 -1.046775 48 1 0 6.147947 -1.197696 -1.415525 49 1 0 5.194839 -2.318073 -0.445324 50 1 0 4.513518 -1.630703 -1.914086 51 6 0 5.099131 0.950321 -0.144052 52 1 0 4.612535 1.675659 0.505188 53 6 0 6.317739 1.451714 -0.830518 54 1 0 6.128345 2.399245 -1.336603 55 1 0 6.730880 0.748564 -1.550188 56 17 0 7.640275 1.805341 0.358964 57 1 0 -6.340623 4.417318 -0.359618 58 1 0 -5.087014 5.112059 0.421535 59 1 0 -5.058935 4.970816 -1.202132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3280228 0.0734645 0.0647186 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.7402469293 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000019 -0.000037 0.000030 Rot= 1.000000 0.000001 -0.000007 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94910357 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11385681D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85175085D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105299 -0.000160863 0.000055791 2 6 -0.000064829 0.000059667 0.000010779 3 6 0.000054228 0.000005130 0.000012365 4 6 0.000018272 -0.000040486 -0.000029435 5 6 0.000001909 -0.000015464 -0.000073084 6 6 -0.000227954 0.000436311 0.000022455 7 1 0.000000491 0.000004343 0.000000758 8 1 -0.000001020 -0.000001987 -0.000002605 9 1 0.000000811 0.000002431 0.000001384 10 1 0.000004564 -0.000003449 0.000008936 11 1 0.000005596 0.000001914 -0.000004402 12 1 0.000008435 0.000007697 0.000002866 13 6 -0.000060577 -0.000266059 -0.000025898 14 1 -0.000015430 -0.000005462 0.000000158 15 1 0.000051683 0.000126954 -0.000052021 16 1 -0.000027255 -0.000007513 -0.000016783 17 6 0.000009460 -0.000072911 -0.000057599 18 1 -0.000006886 -0.000008200 -0.000016135 19 1 -0.000002342 0.000001414 -0.000003569 20 1 -0.000023187 -0.000001680 -0.000003441 21 6 0.000090603 0.000067806 -0.000000492 22 1 0.000002512 -0.000108037 -0.000074134 23 1 0.000013629 -0.000026559 0.000092644 24 1 -0.000093318 0.000061892 -0.000026640 25 6 -0.000040976 0.000090582 0.000090900 26 1 0.000019193 0.000009000 -0.000013508 27 1 -0.000001596 0.000031259 0.000020861 28 6 -0.000007824 0.000077038 0.000057220 29 1 0.000002668 -0.000005905 -0.000002375 30 1 -0.000001680 0.000005706 0.000000581 31 6 0.000005980 0.000026944 0.000037780 32 1 0.000003416 -0.000007317 -0.000003473 33 6 -0.000023094 0.000054756 0.000022695 34 6 -0.000091135 0.000064386 -0.000017810 35 1 0.000013198 0.000006435 0.000018782 36 1 -0.000026068 0.000005533 0.000011458 37 1 -0.000004445 0.000007212 -0.000006051 38 6 0.000002135 0.000004785 0.000017132 39 1 0.000000357 0.000000648 0.000001027 40 7 0.000011683 0.000070949 0.000106309 41 1 0.000201627 -0.000395028 -0.000115949 42 1 -0.000002073 0.000001671 0.000002156 43 6 0.000016314 -0.000013313 0.000002280 44 1 0.000001575 -0.000001861 -0.000000091 45 1 -0.000000123 0.000000087 -0.000001163 46 6 0.000009037 -0.000008620 -0.000010107 47 6 -0.000003429 -0.000001510 -0.000028278 48 1 -0.000002691 0.000000234 -0.000001211 49 1 -0.000000055 0.000000578 -0.000001938 50 1 -0.000000852 0.000000003 0.000000599 51 6 0.000011735 -0.000010623 -0.000001893 52 1 0.000001196 -0.000001281 -0.000000018 53 6 0.000006804 -0.000004163 -0.000006795 54 1 -0.000000120 -0.000000554 -0.000000271 55 1 -0.000000167 -0.000000197 -0.000000178 56 17 0.000026066 -0.000004321 -0.000029418 57 1 0.000029548 -0.000008205 0.000006753 58 1 -0.000000078 -0.000028265 -0.000013340 59 1 -0.000000821 -0.000023531 0.000035437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436311 RMS 0.000064980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16653 NET REACTION COORDINATE UP TO THIS POINT = 3.43922 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764102 1.355824 0.795154 2 6 0 -2.823635 -1.391940 -0.239333 3 6 0 -4.033359 -1.218494 -0.816971 4 6 0 -4.213691 -0.250432 -1.950892 5 6 0 -4.876548 1.068753 -1.505499 6 6 0 -3.967324 1.819521 -0.546442 7 1 0 -1.977775 -0.842360 -0.654339 8 1 0 -3.249388 -0.022910 -2.415478 9 1 0 -4.843146 -0.701092 -2.726568 10 1 0 -5.056599 1.699995 -2.379681 11 1 0 -5.856473 0.878335 -1.058162 12 1 0 -3.020778 2.107481 -1.014787 13 6 0 -2.510970 1.718587 1.497668 14 1 0 -1.846528 0.845229 1.463732 15 1 0 -1.984240 2.538351 1.003837 16 1 0 -2.681372 1.944562 2.553703 17 6 0 -4.853987 0.798353 1.621303 18 1 0 -4.466867 0.073157 2.341318 19 1 0 -5.247290 1.632479 2.223587 20 1 0 -5.673279 0.366074 1.053377 21 6 0 -5.247272 -2.011659 -0.422974 22 1 0 -5.338311 -2.891687 -1.070976 23 1 0 -5.207710 -2.375776 0.605156 24 1 0 -6.171815 -1.440783 -0.553607 25 6 0 -2.490547 -2.389059 0.833334 26 1 0 -3.264008 -2.399875 1.611146 27 1 0 -2.521420 -3.395121 0.394145 28 6 0 -1.120483 -2.174550 1.499293 29 1 0 -1.125785 -1.238335 2.069394 30 1 0 -0.985899 -2.974453 2.238217 31 6 0 0.851970 -1.096993 0.469286 32 1 0 0.604032 -0.249702 1.112827 33 6 0 0.056637 -2.175946 0.552416 34 6 0 0.258955 -3.447961 -0.222580 35 1 0 -0.534764 -3.597059 -0.963555 36 1 0 1.208695 -3.470980 -0.755761 37 1 0 0.231131 -4.314102 0.447508 38 6 0 2.090617 -0.898666 -0.349802 39 1 0 1.946592 -0.044109 -1.024477 40 7 0 -5.329069 4.498923 -0.342216 41 1 0 -4.476165 2.838667 -0.315426 42 1 0 2.284511 -1.764132 -0.987210 43 6 0 3.315105 -0.606481 0.539001 44 1 0 3.076690 0.224481 1.211593 45 1 0 3.497289 -1.482162 1.175290 46 6 0 4.570285 -0.281061 -0.231662 47 6 0 5.143238 -1.404653 -1.048268 48 1 0 6.147048 -1.197558 -1.418279 49 1 0 5.195433 -2.318403 -0.447123 50 1 0 4.512087 -1.630794 -1.914833 51 6 0 5.099798 0.949660 -0.144141 52 1 0 4.613682 1.674691 0.505803 53 6 0 6.318114 1.451350 -0.830925 54 1 0 6.128364 2.398850 -1.336940 55 1 0 6.731250 0.748316 -1.550711 56 17 0 7.640762 1.805240 0.358312 57 1 0 -6.341198 4.423208 -0.355251 58 1 0 -5.087305 5.114125 0.428209 59 1 0 -5.058948 4.977886 -1.195610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3283264 0.0734619 0.0647325 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.0989584934 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000017 -0.000021 0.000012 Rot= 1.000000 0.000003 -0.000004 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94911600 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11491528D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84751704D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135926 -0.000082808 -0.000254429 2 6 0.000029023 0.000085026 0.000085280 3 6 -0.000029237 0.000018844 -0.000014288 4 6 0.000010772 -0.000007988 -0.000057762 5 6 0.000046817 0.000006987 -0.000041624 6 6 0.000544532 -0.001069338 -0.000189588 7 1 0.000000001 -0.000003963 -0.000000760 8 1 0.000002816 -0.000000236 0.000002348 9 1 -0.000000280 -0.000009528 -0.000004736 10 1 -0.000003278 -0.000002088 -0.000020299 11 1 -0.000002803 -0.000003800 -0.000003996 12 1 -0.000053400 -0.000015343 0.000005983 13 6 0.000615228 -0.000049309 0.000228938 14 1 -0.000334974 0.000589479 0.000025565 15 1 -0.000290806 -0.000579790 0.000373162 16 1 0.000192628 -0.000119236 -0.000575975 17 6 -0.000027880 -0.000119470 -0.000043713 18 1 -0.000008548 -0.000017600 0.000009441 19 1 0.000003253 0.000006799 0.000002850 20 1 -0.000013020 -0.000006529 -0.000012097 21 6 -0.000025439 -0.000016502 -0.000019088 22 1 0.000009041 0.000046451 0.000041327 23 1 -0.000007249 0.000012898 -0.000027353 24 1 0.000058899 -0.000038699 0.000005005 25 6 -0.000028765 0.000122572 0.000089931 26 1 -0.000001094 0.000005341 0.000001200 27 1 -0.000006014 -0.000001966 -0.000001590 28 6 -0.000001753 0.000079666 0.000062638 29 1 -0.000003040 0.000008855 0.000001231 30 1 0.000002409 -0.000004123 0.000000992 31 6 0.000007153 0.000034414 0.000037111 32 1 0.000002682 -0.000001625 0.000002958 33 6 -0.000028702 0.000054599 0.000028974 34 6 -0.000087182 0.000058211 -0.000009941 35 1 0.000004196 0.000001720 0.000005783 36 1 -0.000012044 -0.000001554 0.000004254 37 1 -0.000001873 0.000005035 -0.000008544 38 6 -0.000001030 0.000010933 0.000017759 39 1 0.000000603 0.000000010 0.000000983 40 7 0.000030963 0.000052482 0.000158851 41 1 -0.000448539 0.000908207 0.000193915 42 1 -0.000000008 0.000000138 -0.000000256 43 6 0.000014410 -0.000012128 0.000004526 44 1 0.000001135 -0.000002028 -0.000000750 45 1 0.000000529 -0.000000535 -0.000000582 46 6 0.000006221 -0.000009292 -0.000009358 47 6 -0.000008554 -0.000002085 -0.000030158 48 1 -0.000001396 -0.000000290 -0.000000965 49 1 0.000000694 0.000000137 -0.000001486 50 1 0.000000493 -0.000000075 0.000000833 51 6 0.000011371 -0.000011635 -0.000000246 52 1 0.000000800 -0.000001220 -0.000000150 53 6 0.000005408 -0.000005996 -0.000006091 54 1 0.000000166 -0.000000089 0.000000197 55 1 0.000000521 -0.000000177 -0.000000332 56 17 0.000024728 -0.000006838 -0.000032924 57 1 -0.000054063 0.000024316 -0.000000743 58 1 -0.000013729 0.000034840 0.000007364 59 1 0.000003136 0.000035922 -0.000029572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069338 RMS 0.000161503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16592 NET REACTION COORDINATE UP TO THIS POINT = 3.60514 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764389 1.350961 0.791476 2 6 0 -2.823759 -1.388034 -0.236963 3 6 0 -4.032801 -1.217628 -0.817276 4 6 0 -4.212915 -0.251776 -1.953061 5 6 0 -4.875757 1.068290 -1.509299 6 6 0 -3.966737 1.816830 -0.548735 7 1 0 -1.977797 -0.838345 -0.651537 8 1 0 -3.248482 -0.024994 -2.417738 9 1 0 -4.842205 -0.703841 -2.728069 10 1 0 -5.053422 1.699181 -2.384313 11 1 0 -5.856697 0.878443 -1.063924 12 1 0 -3.020835 2.106396 -1.016706 13 6 0 -2.509848 1.710249 1.495138 14 1 0 -1.849286 0.837408 1.466160 15 1 0 -1.979554 2.524347 1.001301 16 1 0 -2.679848 1.940450 2.547805 17 6 0 -4.855378 0.794064 1.617274 18 1 0 -4.470349 0.063489 2.332918 19 1 0 -5.244446 1.626718 2.223926 20 1 0 -5.677378 0.367488 1.048413 21 6 0 -5.245920 -2.011770 -0.422859 22 1 0 -5.329894 -2.898474 -1.063593 23 1 0 -5.210297 -2.366589 0.609224 24 1 0 -6.171917 -1.445043 -0.563765 25 6 0 -2.492241 -2.382489 0.838779 26 1 0 -3.264658 -2.387149 1.618083 27 1 0 -2.528056 -3.390284 0.403647 28 6 0 -1.120511 -2.170533 1.502392 29 1 0 -1.123229 -1.234596 2.073051 30 1 0 -0.986135 -2.970893 2.240882 31 6 0 0.852560 -1.095624 0.471289 32 1 0 0.607155 -0.248900 1.116607 33 6 0 0.055269 -2.173204 0.553825 34 6 0 0.253610 -3.444518 -0.223319 35 1 0 -0.543051 -3.591396 -0.961738 36 1 0 1.201478 -3.468143 -0.759867 37 1 0 0.226612 -4.311419 0.445816 38 6 0 2.090625 -0.898175 -0.348874 39 1 0 1.946786 -0.043204 -1.023069 40 7 0 -5.327097 4.499235 -0.336197 41 1 0 -4.478427 2.842276 -0.314829 42 1 0 2.283248 -1.763614 -0.986714 43 6 0 3.316020 -0.607286 0.539128 44 1 0 3.078494 0.223054 1.212796 45 1 0 3.498516 -1.483678 1.174365 46 6 0 4.570672 -0.281453 -0.232219 47 6 0 5.142837 -1.404548 -1.050041 48 1 0 6.145747 -1.196760 -1.422146 49 1 0 5.196825 -2.318378 -0.449154 50 1 0 4.510079 -1.630987 -1.915377 51 6 0 5.100374 0.949150 -0.144161 52 1 0 4.614779 1.673730 0.506668 53 6 0 6.318370 1.451258 -0.831205 54 1 0 6.128289 2.398787 -1.337045 55 1 0 6.731578 0.748439 -1.551167 56 17 0 7.641094 1.805311 0.357886 57 1 0 -6.339594 4.425612 -0.350820 58 1 0 -5.085472 5.110691 0.437552 59 1 0 -5.055328 4.982515 -1.186986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3287443 0.0734621 0.0647526 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.5087328310 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 -0.000016 0.000054 Rot= 1.000000 -0.000002 -0.000005 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94912342 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11605506D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85370535D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152540 -0.000143516 0.000072254 2 6 -0.000038875 0.000070570 0.000046961 3 6 0.000047359 0.000002169 -0.000018712 4 6 0.000030478 -0.000051941 -0.000039419 5 6 -0.000000233 -0.000066113 -0.000138657 6 6 -0.000771063 0.001368292 0.000169096 7 1 0.000005143 -0.000006750 -0.000006903 8 1 -0.000005337 0.000012842 0.000007139 9 1 0.000000057 0.000019837 0.000009615 10 1 -0.000002697 -0.000000039 0.000051563 11 1 0.000016561 0.000009792 0.000013464 12 1 0.000112384 0.000017734 -0.000018413 13 6 -0.000860747 -0.000102818 -0.000556784 14 1 0.000570996 -0.000951579 -0.000072819 15 1 0.000366450 0.000745421 -0.000470283 16 1 -0.000254770 0.000206985 0.001000829 17 6 -0.000121530 -0.000117105 -0.000267707 18 1 0.000036750 0.000004975 0.000036037 19 1 -0.000040416 0.000040170 0.000082625 20 1 0.000119931 0.000063788 0.000075601 21 6 -0.000193960 -0.000210003 0.000021260 22 1 0.000000848 0.000324858 0.000255939 23 1 -0.000054201 0.000090890 -0.000338110 24 1 0.000261249 -0.000209328 0.000065042 25 6 -0.000096016 0.000112193 0.000157827 26 1 0.000074827 -0.000035490 -0.000089236 27 1 0.000013185 0.000085875 0.000023459 28 6 -0.000016972 0.000097247 0.000085044 29 1 -0.000004397 -0.000036068 -0.000027141 30 1 -0.000002296 -0.000006370 -0.000011279 31 6 0.000010350 0.000030503 0.000065404 32 1 -0.000008798 -0.000022638 -0.000027629 33 6 -0.000034610 0.000071367 0.000025229 34 6 -0.000158151 0.000094364 -0.000061813 35 1 0.000063515 -0.000011786 0.000035329 36 1 -0.000030118 -0.000001490 0.000027899 37 1 0.000014773 -0.000002472 -0.000012795 38 6 0.000001267 0.000007065 0.000027967 39 1 -0.000001051 -0.000001579 -0.000003005 40 7 0.000024980 0.000167769 0.000072730 41 1 0.000629800 -0.001312933 -0.000226980 42 1 0.000001960 0.000001571 -0.000001239 43 6 0.000024977 -0.000030568 0.000004994 44 1 -0.000005011 -0.000000032 -0.000004410 45 1 -0.000005496 0.000005424 -0.000001223 46 6 0.000012004 -0.000014908 -0.000016346 47 6 -0.000007755 -0.000004787 -0.000054912 48 1 -0.000011224 -0.000000799 0.000010695 49 1 -0.000001207 0.000007994 0.000000008 50 1 0.000007195 0.000000120 0.000009893 51 6 0.000014287 -0.000019436 0.000001713 52 1 -0.000003154 0.000001636 -0.000001961 53 6 0.000006900 -0.000006019 -0.000006172 54 1 -0.000000924 0.000001109 0.000001803 55 1 -0.000002465 0.000001234 0.000002692 56 17 0.000028747 -0.000006783 -0.000036504 57 1 0.000119905 -0.000044535 -0.000000883 58 1 -0.000007907 -0.000120692 -0.000082159 59 1 -0.000028037 -0.000125215 0.000133382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368292 RMS 0.000237550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16048 NET REACTION COORDINATE UP TO THIS POINT = 3.76562 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764193 1.345794 0.789388 2 6 0 -2.823636 -1.384667 -0.234754 3 6 0 -4.032004 -1.217161 -0.817702 4 6 0 -4.211480 -0.253445 -1.955142 5 6 0 -4.874251 1.066922 -1.512917 6 6 0 -3.966775 1.816289 -0.550844 7 1 0 -1.977483 -0.835234 -0.649303 8 1 0 -3.246870 -0.027246 -2.419699 9 1 0 -4.840519 -0.706518 -2.729710 10 1 0 -5.050120 1.698100 -2.387987 11 1 0 -5.856078 0.877948 -1.069189 12 1 0 -3.019140 2.103394 -1.017765 13 6 0 -2.509876 1.703391 1.493294 14 1 0 -1.845107 0.830468 1.450797 15 1 0 -1.983705 2.525746 1.004406 16 1 0 -2.677283 1.921537 2.551612 17 6 0 -4.856904 0.790778 1.613582 18 1 0 -4.474716 0.050782 2.321164 19 1 0 -5.237222 1.620590 2.229622 20 1 0 -5.683920 0.375364 1.043710 21 6 0 -5.244417 -2.012111 -0.422887 22 1 0 -5.322685 -2.903181 -1.056975 23 1 0 -5.212502 -2.359446 0.611250 24 1 0 -6.171005 -1.449760 -0.571817 25 6 0 -2.493745 -2.376360 0.843982 26 1 0 -3.265053 -2.375305 1.624352 27 1 0 -2.534302 -3.385486 0.412795 28 6 0 -1.120511 -2.167049 1.505370 29 1 0 -1.120673 -1.231558 2.076706 30 1 0 -0.986438 -2.967959 2.243300 31 6 0 0.853136 -1.094603 0.473293 32 1 0 0.610112 -0.248576 1.120404 33 6 0 0.053916 -2.170814 0.555138 34 6 0 0.248347 -3.441243 -0.224267 35 1 0 -0.551712 -3.586513 -0.959329 36 1 0 1.193713 -3.464685 -0.765183 37 1 0 0.223567 -4.309035 0.443810 38 6 0 2.090624 -0.897766 -0.347864 39 1 0 1.946882 -0.042194 -1.021328 40 7 0 -5.326497 4.501083 -0.331465 41 1 0 -4.474385 2.832165 -0.317345 42 1 0 2.281954 -1.762961 -0.986406 43 6 0 3.316972 -0.608354 0.539349 44 1 0 3.080347 0.221234 1.214253 45 1 0 3.499751 -1.485586 1.173342 46 6 0 4.571067 -0.281980 -0.232723 47 6 0 5.142449 -1.404540 -1.051753 48 1 0 6.143620 -1.195189 -1.427676 49 1 0 5.200155 -2.317918 -0.450488 50 1 0 4.506988 -1.632617 -1.914704 51 6 0 5.100914 0.948522 -0.144093 52 1 0 4.615817 1.672595 0.507680 53 6 0 6.318510 1.451219 -0.831461 54 1 0 6.127900 2.398836 -1.336951 55 1 0 6.731736 0.748768 -1.551757 56 17 0 7.641433 1.805414 0.357315 57 1 0 -6.338816 4.428458 -0.350267 58 1 0 -5.086375 5.105551 0.448184 59 1 0 -5.050211 4.989761 -1.177542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3290486 0.0734618 0.0647691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.8682418066 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000014 -0.000096 0.000029 Rot= 1.000000 -0.000018 -0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94913625 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11660628D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84830157D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078103 -0.000173187 -0.000101044 2 6 -0.000016690 0.000105354 0.000070675 3 6 0.000026172 0.000036945 0.000016563 4 6 0.000041158 -0.000014559 -0.000066790 5 6 0.000071199 0.000010892 -0.000080067 6 6 0.000893927 -0.001607009 -0.000416469 7 1 0.000000649 -0.000024829 -0.000016215 8 1 0.000003736 0.000005291 0.000009146 9 1 -0.000005004 0.000003316 0.000005457 10 1 -0.000015913 0.000004901 0.000002324 11 1 -0.000000151 -0.000005519 0.000023651 12 1 -0.000123151 0.000007162 0.000050029 13 6 0.000549470 -0.000624207 0.000422198 14 1 -0.000403559 0.000760025 0.000093124 15 1 -0.000194633 -0.000216226 0.000195197 16 1 0.000105817 -0.000132398 -0.000751119 17 6 -0.000129499 -0.000214300 -0.000222657 18 1 0.000003163 0.000019780 0.000113288 19 1 -0.000011347 0.000054193 0.000035087 20 1 0.000146480 0.000035655 0.000083017 21 6 0.000081555 0.000064835 -0.000010935 22 1 -0.000006380 -0.000062764 -0.000051609 23 1 0.000008791 -0.000029442 0.000059140 24 1 -0.000064859 0.000043581 0.000001385 25 6 -0.000056947 0.000203203 0.000176212 26 1 0.000012630 -0.000058252 -0.000035856 27 1 0.000025727 -0.000001745 -0.000034697 28 6 -0.000002294 0.000108657 0.000101779 29 1 -0.000009387 -0.000025228 -0.000016062 30 1 0.000000611 -0.000018166 -0.000014506 31 6 0.000016615 0.000034115 0.000066768 32 1 -0.000010834 -0.000006674 -0.000014948 33 6 -0.000049016 0.000071527 0.000024108 34 6 -0.000183170 0.000101016 -0.000092839 35 1 0.000064400 -0.000029640 0.000025425 36 1 -0.000012471 -0.000008155 0.000042462 37 1 0.000026959 0.000002075 -0.000010305 38 6 -0.000004423 0.000019824 0.000027892 39 1 0.000000595 -0.000005833 -0.000004808 40 7 0.000117833 0.000161016 0.000241710 41 1 -0.000692542 0.001450191 0.000252069 42 1 0.000005682 -0.000003943 -0.000002283 43 6 0.000030292 -0.000046260 0.000004065 44 1 -0.000006376 0.000003016 -0.000007706 45 1 -0.000005734 0.000007163 0.000003629 46 6 0.000009890 -0.000017477 -0.000021575 47 6 -0.000008913 -0.000004383 -0.000087211 48 1 -0.000021110 -0.000010207 0.000025177 49 1 -0.000001840 0.000014135 -0.000002367 50 1 0.000022305 -0.000002508 0.000021049 51 6 0.000014135 -0.000022184 0.000008605 52 1 -0.000003905 0.000001574 -0.000005465 53 6 -0.000003228 0.000004394 -0.000001690 54 1 0.000000165 -0.000001296 0.000001783 55 1 -0.000001663 -0.000000626 0.000001142 56 17 0.000027667 -0.000011408 -0.000037527 57 1 0.000035075 0.000093950 -0.000031068 58 1 -0.000119047 -0.000020172 -0.000197183 59 1 -0.000100508 -0.000029191 0.000130847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607009 RMS 0.000228194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15703 NET REACTION COORDINATE UP TO THIS POINT = 3.92266 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763743 1.339838 0.786215 2 6 0 -2.823961 -1.381074 -0.232512 3 6 0 -4.031552 -1.216202 -0.817938 4 6 0 -4.210353 -0.254921 -1.957481 5 6 0 -4.872743 1.066065 -1.516296 6 6 0 -3.964865 1.812249 -0.552994 7 1 0 -1.977515 -0.832356 -0.647402 8 1 0 -3.245476 -0.029589 -2.421922 9 1 0 -4.839258 -0.709249 -2.731399 10 1 0 -5.047249 1.697434 -2.391509 11 1 0 -5.854963 0.877394 -1.073346 12 1 0 -3.017782 2.101473 -1.018861 13 6 0 -2.509514 1.697297 1.491345 14 1 0 -1.834038 0.834281 1.433982 15 1 0 -1.995227 2.534039 1.011763 16 1 0 -2.676859 1.899585 2.552077 17 6 0 -4.857428 0.786383 1.610551 18 1 0 -4.477153 0.047666 2.321065 19 1 0 -5.237121 1.618308 2.224738 20 1 0 -5.684028 0.371069 1.041063 21 6 0 -5.243488 -2.011621 -0.422674 22 1 0 -5.314456 -2.909583 -1.048687 23 1 0 -5.216103 -2.349164 0.615301 24 1 0 -6.171438 -1.453878 -0.582429 25 6 0 -2.495134 -2.370852 0.848233 26 1 0 -3.265966 -2.367314 1.628902 27 1 0 -2.538001 -3.380474 0.418763 28 6 0 -1.120957 -2.163640 1.508312 29 1 0 -1.119212 -1.228930 2.080814 30 1 0 -0.986955 -2.965699 2.245057 31 6 0 0.853312 -1.093102 0.475333 32 1 0 0.612602 -0.247658 1.124090 33 6 0 0.052188 -2.167988 0.556441 34 6 0 0.243704 -3.437669 -0.224864 35 1 0 -0.559247 -3.583045 -0.956625 36 1 0 1.186831 -3.460280 -0.769640 37 1 0 0.222330 -4.305945 0.442768 38 6 0 2.090280 -0.897146 -0.346881 39 1 0 1.946808 -0.041127 -1.019828 40 7 0 -5.325003 4.502313 -0.326235 41 1 0 -4.475855 2.836480 -0.316217 42 1 0 2.280243 -1.762260 -0.985951 43 6 0 3.317667 -0.609297 0.539427 44 1 0 3.082027 0.219707 1.215387 45 1 0 3.500641 -1.487230 1.172392 46 6 0 4.571229 -0.282501 -0.233400 47 6 0 5.142095 -1.404625 -1.053330 48 1 0 6.141317 -1.193448 -1.433383 49 1 0 5.204323 -2.317069 -0.451020 50 1 0 4.503831 -1.635446 -1.913456 51 6 0 5.101203 0.947907 -0.144093 52 1 0 4.616430 1.671440 0.508518 53 6 0 6.318391 1.451334 -0.831656 54 1 0 6.127290 2.399177 -1.336534 55 1 0 6.731593 0.749420 -1.552494 56 17 0 7.641654 1.805318 0.356819 57 1 0 -6.337569 4.430823 -0.351792 58 1 0 -5.090843 5.104434 0.457051 59 1 0 -5.044604 4.995959 -1.168238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293976 0.0734664 0.0647904 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.2323052788 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000074 0.000037 Rot= 1.000000 -0.000005 -0.000003 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94914701 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11600998D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85548903D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024775 -0.000236433 0.000001122 2 6 0.000023302 0.000098390 0.000049087 3 6 0.000019423 -0.000010121 -0.000051110 4 6 0.000054055 -0.000108849 -0.000055500 5 6 0.000051052 -0.000057768 -0.000133561 6 6 -0.001030208 0.001828763 0.000337191 7 1 -0.000012060 -0.000007800 0.000000415 8 1 -0.000014856 0.000010824 0.000006606 9 1 -0.000005743 0.000016057 0.000009734 10 1 -0.000006388 0.000004855 0.000018510 11 1 -0.000016730 0.000007664 0.000024535 12 1 0.000102589 0.000007609 -0.000035870 13 6 0.000543163 0.000271385 -0.000092724 14 1 -0.000343992 0.000532364 -0.000009712 15 1 -0.000352682 -0.000757533 0.000519656 16 1 0.000218077 -0.000005700 -0.000341951 17 6 0.000119744 0.000004767 0.000177379 18 1 0.000007605 0.000147568 -0.000170985 19 1 -0.000001815 -0.000092609 -0.000087590 20 1 -0.000185153 -0.000097382 -0.000088980 21 6 -0.000079910 -0.000146643 0.000022787 22 1 -0.000023341 0.000192839 0.000122994 23 1 -0.000019803 0.000039206 -0.000189771 24 1 0.000139731 -0.000094075 0.000048318 25 6 -0.000004973 0.000192445 0.000128611 26 1 -0.000051982 -0.000023292 0.000030576 27 1 0.000014872 -0.000098169 -0.000058095 28 6 0.000004825 0.000084964 0.000087017 29 1 -0.000016050 -0.000011618 -0.000030372 30 1 -0.000005564 0.000002788 -0.000022345 31 6 0.000006456 0.000026804 0.000060596 32 1 -0.000007590 -0.000011170 -0.000015740 33 6 -0.000029937 0.000082879 0.000039032 34 6 -0.000120630 0.000073124 -0.000025945 35 1 0.000026806 -0.000009932 0.000002336 36 1 -0.000000130 -0.000010864 0.000021287 37 1 0.000007733 0.000009510 -0.000017760 38 6 -0.000004841 0.000015941 0.000031137 39 1 -0.000000783 0.000000828 -0.000005229 40 7 -0.000116065 0.000190295 0.000077554 41 1 0.000807790 -0.001635474 -0.000339309 42 1 0.000000352 0.000004107 0.000000636 43 6 0.000024702 -0.000039926 0.000004109 44 1 -0.000005301 0.000002465 -0.000004460 45 1 -0.000005826 0.000005858 -0.000001358 46 6 0.000010176 -0.000017415 -0.000017341 47 6 0.000007382 -0.000024348 -0.000056015 48 1 -0.000027222 -0.000009177 0.000021590 49 1 -0.000009387 0.000021699 -0.000015937 50 1 0.000021974 0.000007993 0.000018223 51 6 0.000009195 -0.000022104 -0.000000742 52 1 -0.000003607 0.000003387 -0.000001726 53 6 -0.000001242 0.000000811 -0.000006350 54 1 0.000001111 0.000000392 0.000001325 55 1 -0.000002451 0.000001283 0.000004302 56 17 0.000020658 -0.000016789 -0.000041406 57 1 0.000227394 -0.000077760 -0.000003773 58 1 0.000015108 -0.000108579 -0.000071335 59 1 -0.000003786 -0.000158333 0.000126325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828763 RMS 0.000245026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15561 NET REACTION COORDINATE UP TO THIS POINT = 4.07826 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763042 1.333975 0.784566 2 6 0 -2.823746 -1.378008 -0.230309 3 6 0 -4.030778 -1.215858 -0.818378 4 6 0 -4.208965 -0.256562 -1.959287 5 6 0 -4.871236 1.064894 -1.519487 6 6 0 -3.965582 1.812868 -0.554539 7 1 0 -1.977228 -0.829377 -0.645044 8 1 0 -3.244083 -0.031973 -2.424022 9 1 0 -4.838011 -0.711844 -2.732518 10 1 0 -5.043949 1.696233 -2.395078 11 1 0 -5.854480 0.877197 -1.078197 12 1 0 -3.016554 2.098829 -1.019526 13 6 0 -2.509217 1.692669 1.489548 14 1 0 -1.827276 0.836868 1.419578 15 1 0 -2.002588 2.535110 1.016957 16 1 0 -2.671859 1.882739 2.552662 17 6 0 -4.857521 0.781347 1.607320 18 1 0 -4.476455 0.050038 2.324099 19 1 0 -5.243975 1.615593 2.213591 20 1 0 -5.679860 0.358674 1.037073 21 6 0 -5.242103 -2.011870 -0.422474 22 1 0 -5.304132 -2.918233 -1.037601 23 1 0 -5.221039 -2.336253 0.620181 24 1 0 -6.171171 -1.459922 -0.596621 25 6 0 -2.496431 -2.366052 0.852412 26 1 0 -3.266842 -2.358227 1.633872 27 1 0 -2.543018 -3.376746 0.425342 28 6 0 -1.121133 -2.160878 1.510879 29 1 0 -1.117833 -1.226582 2.083963 30 1 0 -0.987358 -2.963477 2.246978 31 6 0 0.853692 -1.091999 0.477342 32 1 0 0.615284 -0.247364 1.128079 33 6 0 0.050925 -2.165731 0.557637 34 6 0 0.239322 -3.434513 -0.225766 35 1 0 -0.568123 -3.579940 -0.952759 36 1 0 1.179129 -3.455598 -0.776427 37 1 0 0.222660 -4.303256 0.441375 38 6 0 2.090040 -0.896445 -0.345906 39 1 0 1.946702 -0.039496 -1.017717 40 7 0 -5.325586 4.505878 -0.321977 41 1 0 -4.470448 2.825494 -0.319111 42 1 0 2.278397 -1.761064 -0.986079 43 6 0 3.318590 -0.610694 0.539523 44 1 0 3.084123 0.217365 1.217053 45 1 0 3.501731 -1.489738 1.170898 46 6 0 4.571585 -0.283244 -0.234041 47 6 0 5.141944 -1.404837 -1.054959 48 1 0 6.138243 -1.190897 -1.441156 49 1 0 5.210695 -2.315918 -0.451224 50 1 0 4.499656 -1.639583 -1.911062 51 6 0 5.101532 0.947134 -0.144053 52 1 0 4.617066 1.669983 0.509559 53 6 0 6.318252 1.451533 -0.831783 54 1 0 6.126500 2.399751 -1.335725 55 1 0 6.731412 0.750430 -1.553417 56 17 0 7.641876 1.805114 0.356389 57 1 0 -6.337481 4.432675 -0.359560 58 1 0 -5.100513 5.101691 0.469034 59 1 0 -5.035193 5.005542 -1.157098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3296027 0.0734678 0.0648032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.5349583735 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000013 -0.000051 -0.000011 Rot= 1.000000 0.000003 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94915408 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11939960D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84796171D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046427 -0.000103881 -0.000221409 2 6 -0.000018072 0.000132288 0.000097116 3 6 0.000043781 0.000028117 0.000028964 4 6 0.000031922 0.000022388 -0.000072381 5 6 0.000043986 0.000030317 -0.000070452 6 6 0.001171914 -0.002197231 -0.000476612 7 1 0.000015935 -0.000024255 -0.000022314 8 1 0.000000530 0.000016604 0.000025585 9 1 -0.000000165 0.000015175 0.000012673 10 1 -0.000023855 -0.000007701 0.000019453 11 1 0.000007675 -0.000003431 0.000013149 12 1 -0.000127755 -0.000014700 0.000048081 13 6 -0.000116283 -0.000655470 0.000216020 14 1 -0.000043185 -0.000047327 -0.000007122 15 1 0.000201390 0.000557726 -0.000189532 16 1 -0.000027797 0.000032108 -0.000044823 17 6 0.000159744 -0.000174297 -0.000084531 18 1 0.000003296 -0.000147342 0.000135097 19 1 -0.000003186 0.000174178 0.000036261 20 1 -0.000213265 -0.000036567 -0.000085597 21 6 -0.000183218 -0.000132655 0.000062799 22 1 -0.000016011 0.000300795 0.000199736 23 1 -0.000028132 0.000043622 -0.000362967 24 1 0.000271188 -0.000208099 0.000105513 25 6 -0.000108529 0.000172092 0.000191508 26 1 0.000054267 -0.000059143 -0.000072389 27 1 0.000024942 0.000024455 -0.000012652 28 6 -0.000015904 0.000094901 0.000089708 29 1 -0.000004194 -0.000004670 -0.000022542 30 1 0.000009775 -0.000028049 -0.000001240 31 6 0.000011791 0.000055608 0.000086774 32 1 -0.000014016 -0.000022327 -0.000031724 33 6 -0.000045033 0.000079491 0.000028935 34 6 -0.000175519 0.000107866 -0.000116747 35 1 0.000109688 -0.000024623 0.000044424 36 1 -0.000040079 -0.000028698 0.000063539 37 1 0.000018261 -0.000013244 -0.000025342 38 6 -0.000014697 0.000043341 0.000035886 39 1 0.000002705 -0.000006896 -0.000003079 40 7 0.000065454 0.000380290 0.000260343 41 1 -0.000951728 0.001870136 0.000345792 42 1 0.000012802 -0.000000012 -0.000005010 43 6 0.000030471 -0.000057072 0.000008298 44 1 -0.000007107 -0.000001078 -0.000008554 45 1 -0.000005733 0.000009622 0.000001430 46 6 0.000009088 -0.000020668 -0.000023974 47 6 0.000007450 -0.000027210 -0.000094169 48 1 -0.000046775 -0.000020580 0.000043499 49 1 -0.000011385 0.000031547 -0.000022958 50 1 0.000044051 0.000013716 0.000039284 51 6 0.000007024 -0.000022608 0.000006368 52 1 -0.000001282 0.000004584 -0.000006345 53 6 -0.000014709 0.000018317 -0.000002420 54 1 0.000003907 -0.000004559 -0.000000969 55 1 0.000001135 -0.000003378 0.000005058 56 17 0.000012289 -0.000027762 -0.000045580 57 1 0.000163338 0.000129907 -0.000041197 58 1 -0.000155260 -0.000139618 -0.000361656 59 1 -0.000173355 -0.000124041 0.000284994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197231 RMS 0.000275244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15580 NET REACTION COORDINATE UP TO THIS POINT = 4.23406 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762634 1.330153 0.781958 2 6 0 -2.823871 -1.375087 -0.228197 3 6 0 -4.030143 -1.215145 -0.818377 4 6 0 -4.208004 -0.257600 -1.960835 5 6 0 -4.870140 1.064107 -1.521763 6 6 0 -3.963440 1.808847 -0.556335 7 1 0 -1.976991 -0.827017 -0.642990 8 1 0 -3.242831 -0.033278 -2.425068 9 1 0 -4.836569 -0.713921 -2.733762 10 1 0 -5.042019 1.695492 -2.397449 11 1 0 -5.853527 0.876635 -1.080825 12 1 0 -3.015188 2.096823 -1.020778 13 6 0 -2.508691 1.688366 1.488338 14 1 0 -1.814478 0.842440 1.392508 15 1 0 -2.017008 2.551304 1.029968 16 1 0 -2.667314 1.854013 2.557450 17 6 0 -4.858455 0.778902 1.604647 18 1 0 -4.479677 0.051843 2.327690 19 1 0 -5.247729 1.617939 2.203655 20 1 0 -5.679752 0.352746 1.034363 21 6 0 -5.240854 -2.012016 -0.422556 22 1 0 -5.299218 -2.920066 -1.033265 23 1 0 -5.221995 -2.332512 0.619996 24 1 0 -6.170074 -1.464107 -0.600730 25 6 0 -2.497475 -2.361966 0.855874 26 1 0 -3.267351 -2.352201 1.637629 27 1 0 -2.545856 -3.373022 0.430050 28 6 0 -1.121429 -2.158271 1.513181 29 1 0 -1.116799 -1.224246 2.086581 30 1 0 -0.987546 -2.961461 2.248657 31 6 0 0.853755 -1.090819 0.479052 32 1 0 0.616989 -0.246949 1.131299 33 6 0 0.049642 -2.163626 0.558636 34 6 0 0.235818 -3.431699 -0.226460 35 1 0 -0.573755 -3.577168 -0.950707 36 1 0 1.173611 -3.452009 -0.780193 37 1 0 0.222025 -4.301135 0.439812 38 6 0 2.089581 -0.895350 -0.345031 39 1 0 1.946471 -0.037221 -1.015376 40 7 0 -5.324909 4.506624 -0.317867 41 1 0 -4.472740 2.830542 -0.317710 42 1 0 2.276551 -1.759172 -0.986704 43 6 0 3.319267 -0.612033 0.539668 44 1 0 3.085980 0.214869 1.219006 45 1 0 3.502524 -1.492375 1.169209 46 6 0 4.571703 -0.283835 -0.234572 47 6 0 5.141733 -1.404932 -1.056326 48 1 0 6.135348 -1.188521 -1.447858 49 1 0 5.216479 -2.314661 -0.451258 50 1 0 4.496010 -1.643421 -1.908722 51 6 0 5.101583 0.946544 -0.144006 52 1 0 4.617393 1.668807 0.510454 53 6 0 6.317875 1.451757 -0.831923 54 1 0 6.125676 2.400303 -1.335063 55 1 0 6.730968 0.751304 -1.554222 56 17 0 7.641944 1.804827 0.355921 57 1 0 -6.336630 4.433246 -0.371809 58 1 0 -5.113605 5.098590 0.479944 59 1 0 -5.023307 5.012943 -1.145350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3298735 0.0734732 0.0648205 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.8049767716 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000042 0.000087 -0.000007 Rot= 1.000000 -0.000013 0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94915891 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11987222D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85565994D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047102 -0.000264980 0.000276843 2 6 -0.000036282 0.000053383 0.000028734 3 6 0.000061579 -0.000017341 -0.000030820 4 6 0.000061220 -0.000124536 -0.000054939 5 6 0.000059702 -0.000108755 -0.000148793 6 6 -0.000971676 0.001823384 0.000260123 7 1 -0.000013442 -0.000004875 -0.000008307 8 1 -0.000008770 0.000011408 -0.000006396 9 1 -0.000010950 0.000010390 -0.000005671 10 1 -0.000007062 0.000017781 0.000020821 11 1 -0.000011246 0.000005279 0.000035280 12 1 0.000088621 0.000040109 -0.000022034 13 6 0.000974499 0.000020566 0.000157154 14 1 -0.000770362 0.001161186 0.000124695 15 1 -0.000478205 -0.001066534 0.000602703 16 1 0.000219242 -0.000143619 -0.001015321 17 6 -0.000175956 -0.000031328 -0.000040268 18 1 -0.000039879 0.000150945 -0.000192392 19 1 0.000115833 -0.000187654 -0.000008953 20 1 0.000101720 0.000107657 0.000083892 21 6 0.000359849 0.000192502 -0.000110927 22 1 -0.000024577 -0.000368798 -0.000328847 23 1 0.000056472 -0.000155007 0.000498684 24 1 -0.000365013 0.000292541 -0.000062428 25 6 -0.000023746 0.000138919 0.000130983 26 1 -0.000008114 -0.000026673 -0.000004932 27 1 0.000024006 -0.000027114 -0.000027352 28 6 -0.000002237 0.000074525 0.000076464 29 1 -0.000009405 0.000003899 -0.000006395 30 1 0.000001770 -0.000009305 -0.000009363 31 6 0.000011166 0.000032046 0.000061434 32 1 -0.000011121 0.000010643 -0.000006333 33 6 -0.000044243 0.000058593 0.000043143 34 6 -0.000133417 0.000113305 0.000010879 35 1 -0.000015586 -0.000010981 -0.000047702 36 1 0.000079118 -0.000010510 -0.000007844 37 1 -0.000004491 -0.000007471 0.000024807 38 6 -0.000008824 0.000042617 0.000031770 39 1 0.000002080 -0.000006103 -0.000007322 40 7 -0.000294240 0.000411086 -0.000016216 41 1 0.000795025 -0.001526692 -0.000331473 42 1 0.000002184 0.000002192 0.000004336 43 6 0.000032084 -0.000069242 0.000008007 44 1 -0.000006890 0.000003673 -0.000010942 45 1 -0.000008520 0.000016811 -0.000000596 46 6 0.000010702 -0.000027481 -0.000020583 47 6 0.000010112 -0.000024408 -0.000064273 48 1 -0.000019102 -0.000012910 0.000033040 49 1 -0.000021201 0.000022333 -0.000015546 50 1 0.000027805 0.000014152 0.000013076 51 6 0.000002891 -0.000027003 0.000004564 52 1 -0.000003828 0.000006182 -0.000003427 53 6 -0.000016177 0.000013716 -0.000002011 54 1 0.000001987 -0.000000667 -0.000002971 55 1 -0.000001897 -0.000002457 0.000004483 56 17 0.000007699 -0.000030766 -0.000045239 57 1 0.000589498 0.000012213 0.000035178 58 1 -0.000067449 -0.000274702 -0.000324881 59 1 -0.000130059 -0.000296126 0.000420406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823384 RMS 0.000297800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15294 NET REACTION COORDINATE UP TO THIS POINT = 4.38700 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.761978 1.323930 0.779961 2 6 0 -2.823644 -1.372084 -0.225761 3 6 0 -4.029229 -1.214836 -0.818628 4 6 0 -4.206219 -0.259216 -1.962579 5 6 0 -4.868742 1.062873 -1.525069 6 6 0 -3.964236 1.809284 -0.558001 7 1 0 -1.976734 -0.823997 -0.640398 8 1 0 -3.240859 -0.035391 -2.426638 9 1 0 -4.834493 -0.716529 -2.735168 10 1 0 -5.039479 1.694168 -2.401006 11 1 0 -5.852804 0.875544 -1.085476 12 1 0 -3.014574 2.095286 -1.021489 13 6 0 -2.508041 1.682596 1.485693 14 1 0 -1.807633 0.846512 1.380914 15 1 0 -2.024904 2.551510 1.034279 16 1 0 -2.664539 1.837919 2.554359 17 6 0 -4.859296 0.775206 1.601472 18 1 0 -4.483785 0.037779 2.314944 19 1 0 -5.236720 1.611538 2.210849 20 1 0 -5.687616 0.362139 1.031079 21 6 0 -5.239204 -2.012772 -0.422799 22 1 0 -5.290221 -2.927241 -1.026611 23 1 0 -5.224551 -2.324332 0.623741 24 1 0 -6.170052 -1.469071 -0.611219 25 6 0 -2.498279 -2.357219 0.860132 26 1 0 -3.267796 -2.344862 1.642216 27 1 0 -2.548832 -3.368824 0.436063 28 6 0 -1.121465 -2.155088 1.516255 29 1 0 -1.115379 -1.221534 2.090417 30 1 0 -0.987564 -2.959003 2.250933 31 6 0 0.854077 -1.089113 0.481392 32 1 0 0.619553 -0.245970 1.135500 33 6 0 0.048408 -2.160826 0.560237 34 6 0 0.231622 -3.427914 -0.227163 35 1 0 -0.578506 -3.570480 -0.951231 36 1 0 1.169008 -3.449040 -0.781212 37 1 0 0.216374 -4.298421 0.437498 38 6 0 2.089167 -0.894094 -0.343937 39 1 0 1.946400 -0.034597 -1.012612 40 7 0 -5.325567 4.509724 -0.313519 41 1 0 -4.469216 2.822861 -0.319856 42 1 0 2.274057 -1.757096 -0.987326 43 6 0 3.320297 -0.613885 0.539803 44 1 0 3.088490 0.211729 1.221234 45 1 0 3.503555 -1.495731 1.167213 46 6 0 4.572065 -0.284827 -0.235213 47 6 0 5.141721 -1.405184 -1.058183 48 1 0 6.133443 -1.186939 -1.453285 49 1 0 5.220477 -2.314263 -0.452727 50 1 0 4.493614 -1.645715 -1.908122 51 6 0 5.101714 0.945605 -0.143881 52 1 0 4.617763 1.667100 0.511621 53 6 0 6.317411 1.451933 -0.832060 54 1 0 6.124542 2.400877 -1.334206 55 1 0 6.730342 0.752301 -1.555245 56 17 0 7.642025 1.804381 0.355366 57 1 0 -6.335849 4.435377 -0.377012 58 1 0 -5.122341 5.096795 0.489327 59 1 0 -5.016688 5.020348 -1.134718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3301214 0.0734762 0.0648363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1351601533 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000012 -0.000022 -0.000006 Rot= 1.000000 -0.000015 -0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94918690 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12122366D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85046608D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122768 -0.000105886 -0.000492942 2 6 0.000049150 0.000136962 0.000110533 3 6 -0.000040328 0.000056167 -0.000011003 4 6 0.000036720 0.000011241 -0.000053104 5 6 0.000070071 -0.000004996 -0.000050416 6 6 0.000596299 -0.001108429 -0.000150580 7 1 0.000003805 -0.000020877 -0.000014993 8 1 -0.000000950 0.000010464 0.000014278 9 1 -0.000000670 0.000009137 0.000015235 10 1 -0.000011894 0.000004039 -0.000003478 11 1 -0.000012011 0.000002116 0.000002553 12 1 -0.000055175 0.000001638 0.000005663 13 6 -0.000205587 -0.000042598 -0.000178099 14 1 0.000205154 -0.000263799 -0.000122306 15 1 0.000014388 0.000096234 -0.000015359 16 1 0.000018043 0.000078198 0.000435651 17 6 -0.000268814 -0.000206231 -0.000371345 18 1 0.000037353 -0.000083029 0.000153038 19 1 -0.000039226 0.000039682 0.000146947 20 1 0.000325032 0.000180296 0.000155792 21 6 -0.000116774 -0.000125975 0.000041744 22 1 -0.000035411 0.000230807 0.000119022 23 1 -0.000015935 0.000006633 -0.000238279 24 1 0.000217843 -0.000111288 0.000083902 25 6 -0.000008203 0.000209047 0.000111004 26 1 -0.000040225 -0.000029437 0.000012872 27 1 -0.000003155 -0.000083006 -0.000050808 28 6 0.000013980 0.000104477 0.000093158 29 1 -0.000010430 -0.000019369 -0.000029036 30 1 -0.000001495 -0.000007564 -0.000011881 31 6 0.000009503 0.000056069 0.000075830 32 1 -0.000005544 -0.000021549 -0.000028973 33 6 -0.000034091 0.000067818 0.000056712 34 6 -0.000177360 0.000185158 0.000077765 35 1 -0.000062308 -0.000018487 -0.000097321 36 1 0.000174121 -0.000019480 -0.000073039 37 1 -0.000000239 -0.000059762 0.000071310 38 6 -0.000012734 0.000046294 0.000035840 39 1 0.000004367 -0.000013197 -0.000003929 40 7 0.000013876 0.000048377 0.000243466 41 1 -0.000451751 0.000785147 0.000161056 42 1 0.000007346 0.000005691 0.000007001 43 6 0.000020663 -0.000052150 0.000011552 44 1 -0.000003551 -0.000003563 -0.000015435 45 1 -0.000006325 0.000014573 -0.000000950 46 6 0.000007402 -0.000023763 -0.000014095 47 6 -0.000011722 0.000000396 -0.000044900 48 1 0.000018862 -0.000005467 0.000019449 49 1 -0.000018002 -0.000009284 0.000003683 50 1 0.000008084 0.000012936 -0.000012273 51 6 0.000001583 -0.000022799 0.000005750 52 1 0.000000691 0.000001501 -0.000004417 53 6 -0.000017283 0.000009911 -0.000003885 54 1 0.000003441 -0.000004330 0.000001065 55 1 0.000001189 -0.000000811 0.000004792 56 17 -0.000003465 -0.000035147 -0.000053234 57 1 -0.000063340 0.000036118 -0.000032766 58 1 0.000000894 0.000002921 -0.000040529 59 1 -0.000003092 0.000052223 -0.000057287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108429 RMS 0.000154288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15338 NET REACTION COORDINATE UP TO THIS POINT = 4.54038 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762451 1.320383 0.777495 2 6 0 -2.823684 -1.369209 -0.223796 3 6 0 -4.028633 -1.214211 -0.818735 4 6 0 -4.204882 -0.260529 -1.964371 5 6 0 -4.867427 1.061809 -1.528217 6 6 0 -3.963361 1.806480 -0.559834 7 1 0 -1.976546 -0.821665 -0.638692 8 1 0 -3.239168 -0.037202 -2.427920 9 1 0 -4.832658 -0.718905 -2.736672 10 1 0 -5.036493 1.693352 -2.404357 11 1 0 -5.852263 0.874828 -1.090114 12 1 0 -3.014114 2.094318 -1.022594 13 6 0 -2.507331 1.676996 1.483523 14 1 0 -1.797686 0.848322 1.355561 15 1 0 -2.035422 2.558465 1.042266 16 1 0 -2.656377 1.812669 2.558020 17 6 0 -4.859796 0.772176 1.599257 18 1 0 -4.486129 0.018954 2.297899 19 1 0 -5.221909 1.602063 2.226685 20 1 0 -5.696617 0.376764 1.028948 21 6 0 -5.238282 -2.012540 -0.423137 22 1 0 -5.290768 -2.923962 -1.028435 23 1 0 -5.222908 -2.326980 0.621088 24 1 0 -6.168063 -1.468889 -0.608239 25 6 0 -2.499072 -2.352948 0.863587 26 1 0 -3.268409 -2.338659 1.645986 27 1 0 -2.551266 -3.365250 0.440896 28 6 0 -1.121768 -2.151690 1.518916 29 1 0 -1.114879 -1.218316 2.093122 30 1 0 -0.987886 -2.955907 2.253231 31 6 0 0.854277 -1.087230 0.483450 32 1 0 0.621503 -0.244469 1.138584 33 6 0 0.047337 -2.157995 0.562012 34 6 0 0.228198 -3.424389 -0.227065 35 1 0 -0.579424 -3.561965 -0.954902 36 1 0 1.167872 -3.448653 -0.777145 37 1 0 0.206346 -4.296210 0.435683 38 6 0 2.088868 -0.893073 -0.342821 39 1 0 1.946563 -0.032995 -1.010815 40 7 0 -5.325361 4.510255 -0.309590 41 1 0 -4.471470 2.822339 -0.319951 42 1 0 2.272317 -1.755813 -0.986974 43 6 0 3.320910 -0.614834 0.540181 44 1 0 3.090162 0.210124 1.222709 45 1 0 3.504052 -1.497496 1.166420 46 6 0 4.572228 -0.285533 -0.235395 47 6 0 5.141410 -1.405284 -1.059611 48 1 0 6.135014 -1.188905 -1.450192 49 1 0 5.215250 -2.316264 -0.456918 50 1 0 4.496020 -1.641301 -1.912546 51 6 0 5.101789 0.944897 -0.143713 52 1 0 4.618180 1.665976 0.512483 53 6 0 6.316991 1.451708 -0.832353 54 1 0 6.123692 2.400761 -1.334109 55 1 0 6.729703 0.752360 -1.555943 56 17 0 7.642013 1.804015 0.354627 57 1 0 -6.335617 4.438613 -0.382495 58 1 0 -5.127901 5.091586 0.499162 59 1 0 -5.008813 5.027023 -1.124724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304565 0.0734810 0.0648569 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4869157585 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000039 -0.000012 -0.000003 Rot= 1.000000 -0.000044 -0.000002 0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94919808 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12244594D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85382768D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199685 -0.000206568 0.000110711 2 6 -0.000045561 0.000018258 -0.000012163 3 6 0.000073800 0.000015434 0.000014676 4 6 0.000044012 -0.000078533 -0.000038238 5 6 0.000014942 -0.000055759 -0.000120882 6 6 -0.000353767 0.000592673 0.000061067 7 1 -0.000006909 -0.000003537 -0.000001266 8 1 -0.000007252 0.000003587 -0.000000357 9 1 -0.000005555 0.000006303 -0.000002813 10 1 0.000002075 -0.000004000 0.000034282 11 1 0.000026681 0.000009950 0.000003949 12 1 0.000056112 0.000021754 -0.000013128 13 6 0.000878098 -0.000866885 0.000371236 14 1 -0.000921712 0.001162478 0.000169147 15 1 -0.000175498 -0.000267204 0.000355011 16 1 0.000164462 -0.000124684 -0.001103604 17 6 -0.000247611 -0.000164720 -0.000139937 18 1 -0.000039318 0.000093658 -0.000027379 19 1 -0.000062053 -0.000077532 -0.000017453 20 1 0.000256283 0.000092272 0.000190761 21 6 0.000517770 0.000399952 -0.000034050 22 1 -0.000027816 -0.000648996 -0.000517293 23 1 0.000093386 -0.000181147 0.000646647 24 1 -0.000588441 0.000434878 -0.000122896 25 6 -0.000042376 0.000098507 0.000089122 26 1 0.000001105 -0.000020802 -0.000014277 27 1 0.000015989 0.000021704 -0.000001363 28 6 -0.000010527 0.000078747 0.000063682 29 1 -0.000002807 0.000028173 0.000007950 30 1 0.000005353 -0.000010049 0.000001079 31 6 0.000014107 0.000039556 0.000047755 32 1 -0.000007150 0.000007940 0.000003853 33 6 -0.000037858 0.000039203 0.000050540 34 6 -0.000152897 0.000152727 0.000075861 35 1 -0.000079700 -0.000015627 -0.000095978 36 1 0.000163702 -0.000006632 -0.000077691 37 1 -0.000000388 -0.000044050 0.000077833 38 6 -0.000007365 0.000025572 0.000030821 39 1 -0.000002067 -0.000000621 -0.000006648 40 7 -0.000048573 0.000321728 -0.000092045 41 1 0.000242284 -0.000442762 -0.000080752 42 1 0.000005845 -0.000003824 -0.000001437 43 6 0.000021943 -0.000034667 0.000006993 44 1 -0.000007142 0.000011455 0.000003161 45 1 -0.000000175 0.000002321 0.000006794 46 6 0.000004394 -0.000030880 -0.000006153 47 6 -0.000091977 0.000115484 0.000051216 48 1 0.000205817 0.000053169 -0.000060272 49 1 -0.000009183 -0.000139391 0.000119902 50 1 -0.000120160 -0.000012140 -0.000144839 51 6 0.000006976 -0.000022357 0.000008100 52 1 -0.000000308 0.000005183 -0.000000222 53 6 -0.000007835 -0.000006782 -0.000003159 54 1 0.000002034 -0.000000014 -0.000003979 55 1 0.000001285 -0.000003139 0.000000694 56 17 0.000007901 -0.000028892 -0.000052901 57 1 0.000271626 0.000015868 0.000044439 58 1 -0.000065697 -0.000141673 -0.000163838 59 1 -0.000121992 -0.000224666 0.000309731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162478 RMS 0.000229608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15907 NET REACTION COORDINATE UP TO THIS POINT = 4.69944 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760844 1.313293 0.774629 2 6 0 -2.823839 -1.366266 -0.221926 3 6 0 -4.028105 -1.213472 -0.819240 4 6 0 -4.203331 -0.261896 -1.966533 5 6 0 -4.865845 1.060892 -1.531718 6 6 0 -3.962979 1.805353 -0.561747 7 1 0 -1.976508 -0.819265 -0.637110 8 1 0 -3.237354 -0.039220 -2.429802 9 1 0 -4.830873 -0.721223 -2.738442 10 1 0 -5.033464 1.692577 -2.407955 11 1 0 -5.851303 0.874438 -1.094847 12 1 0 -3.013083 2.092975 -1.023675 13 6 0 -2.506260 1.670252 1.481189 14 1 0 -1.789892 0.853201 1.341793 15 1 0 -2.044925 2.564065 1.051820 16 1 0 -2.654768 1.791764 2.555574 17 6 0 -4.859176 0.766288 1.595911 18 1 0 -4.486958 0.013228 2.295305 19 1 0 -5.221144 1.596120 2.223254 20 1 0 -5.695274 0.371944 1.025717 21 6 0 -5.237470 -2.012107 -0.423612 22 1 0 -5.284190 -2.929394 -1.023984 23 1 0 -5.225336 -2.319591 0.624345 24 1 0 -6.168945 -1.471063 -0.617406 25 6 0 -2.500152 -2.348003 0.867456 26 1 0 -3.269563 -2.331953 1.649712 27 1 0 -2.553274 -3.360824 0.446365 28 6 0 -1.122483 -2.147152 1.522077 29 1 0 -1.114670 -1.213589 2.095926 30 1 0 -0.988604 -2.951296 2.256452 31 6 0 0.854502 -1.085041 0.485983 32 1 0 0.623915 -0.242630 1.142411 33 6 0 0.045795 -2.154536 0.564115 34 6 0 0.223692 -3.420245 -0.226836 35 1 0 -0.582093 -3.552953 -0.957813 36 1 0 1.165266 -3.447516 -0.773780 37 1 0 0.195876 -4.293229 0.434262 38 6 0 2.088596 -0.892051 -0.341304 39 1 0 1.946737 -0.031438 -1.008716 40 7 0 -5.325490 4.512279 -0.304490 41 1 0 -4.469714 2.817708 -0.320350 42 1 0 2.270527 -1.754653 -0.986105 43 6 0 3.321606 -0.615663 0.540890 44 1 0 3.091959 0.208728 1.224498 45 1 0 3.504749 -1.499091 1.166042 46 6 0 4.572349 -0.286207 -0.235477 47 6 0 5.140312 -1.405171 -1.061694 48 1 0 6.136635 -1.191266 -1.447107 49 1 0 5.207723 -2.318968 -0.462360 50 1 0 4.497499 -1.634897 -1.918501 51 6 0 5.102165 0.944060 -0.143313 52 1 0 4.619335 1.664763 0.513878 53 6 0 6.316797 1.451097 -0.832738 54 1 0 6.123040 2.400063 -1.334492 55 1 0 6.729203 0.751745 -1.556511 56 17 0 7.642231 1.803650 0.353636 57 1 0 -6.334647 4.440767 -0.383638 58 1 0 -5.133558 5.089989 0.507561 59 1 0 -5.004346 5.031796 -1.114947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3308311 0.0734867 0.0648803 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9171737249 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000032 0.000017 0.000020 Rot= 1.000000 -0.000018 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94922233 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12331230D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85247629D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073789 -0.000074044 -0.000232308 2 6 0.000049747 0.000100081 0.000084140 3 6 -0.000032053 0.000007240 -0.000042241 4 6 0.000030070 -0.000016957 -0.000049963 5 6 0.000052872 0.000005166 -0.000044823 6 6 0.000153800 -0.000344853 0.000021023 7 1 -0.000000369 -0.000013171 -0.000002689 8 1 -0.000001128 0.000001722 0.000005386 9 1 -0.000001006 -0.000000248 0.000007344 10 1 -0.000004145 -0.000002985 -0.000003944 11 1 -0.000004621 -0.000000921 0.000005209 12 1 -0.000019805 -0.000000387 0.000002672 13 6 0.000086404 0.000748146 -0.000167558 14 1 0.000274875 -0.000096180 -0.000181603 15 1 -0.000322664 -0.000726917 0.000272641 16 1 0.000075560 -0.000045993 0.000128863 17 6 0.000276049 -0.000058683 0.000105685 18 1 0.000015393 -0.000001226 -0.000005694 19 1 -0.000036676 0.000102001 -0.000023719 20 1 -0.000295958 -0.000136017 -0.000169979 21 6 -0.000231991 -0.000221328 0.000017846 22 1 -0.000044337 0.000366798 0.000207212 23 1 -0.000024083 0.000054717 -0.000355217 24 1 0.000326264 -0.000198658 0.000118796 25 6 -0.000017472 0.000138833 0.000056756 26 1 -0.000020141 -0.000001890 0.000006007 27 1 -0.000005269 -0.000049511 -0.000028551 28 6 0.000003114 0.000093287 0.000047030 29 1 -0.000003311 0.000003460 0.000003301 30 1 0.000003817 -0.000011380 0.000005883 31 6 -0.000005282 0.000031614 0.000056384 32 1 -0.000002158 -0.000013987 -0.000013184 33 6 -0.000025589 0.000064381 0.000045111 34 6 -0.000129629 0.000120637 0.000058613 35 1 -0.000028426 -0.000010691 -0.000040624 36 1 0.000084492 -0.000004748 -0.000042117 37 1 0.000004130 -0.000013700 0.000035506 38 6 -0.000007796 0.000018756 0.000035287 39 1 -0.000001339 -0.000002436 -0.000003509 40 7 0.000061364 -0.000182876 0.000268707 41 1 -0.000104007 0.000202650 0.000045747 42 1 0.000003423 -0.000002594 -0.000000309 43 6 0.000013606 -0.000014914 0.000015412 44 1 -0.000002980 0.000004417 -0.000001855 45 1 0.000000080 0.000001240 0.000003572 46 6 0.000000050 -0.000022141 -0.000003435 47 6 -0.000085585 0.000071550 0.000005819 48 1 0.000119628 0.000029934 -0.000036642 49 1 -0.000003579 -0.000076650 0.000070407 50 1 -0.000062500 -0.000007666 -0.000072161 51 6 0.000010314 -0.000018077 0.000013993 52 1 0.000002510 -0.000001436 -0.000002103 53 6 0.000000578 -0.000015309 -0.000001422 54 1 0.000001758 0.000001388 -0.000001459 55 1 0.000002915 -0.000002983 -0.000000144 56 17 0.000023196 -0.000020853 -0.000057315 57 1 -0.000261667 -0.000038081 -0.000026234 58 1 0.000061611 0.000100525 0.000137619 59 1 0.000121735 0.000181952 -0.000277170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748146 RMS 0.000131059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15885 NET REACTION COORDINATE UP TO THIS POINT = 4.85829 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760837 1.308837 0.773364 2 6 0 -2.823869 -1.364184 -0.220468 3 6 0 -4.027595 -1.213498 -0.819813 4 6 0 -4.202284 -0.263189 -1.968059 5 6 0 -4.864557 1.059799 -1.533827 6 6 0 -3.962707 1.803642 -0.562470 7 1 0 -1.976449 -0.817537 -0.635889 8 1 0 -3.236132 -0.041015 -2.431210 9 1 0 -4.829711 -0.723126 -2.739654 10 1 0 -5.030829 1.691749 -2.410150 11 1 0 -5.850628 0.873780 -1.098126 12 1 0 -3.012366 2.091220 -1.023725 13 6 0 -2.505021 1.665771 1.478530 14 1 0 -1.774210 0.862046 1.307444 15 1 0 -2.060993 2.572321 1.061431 16 1 0 -2.642312 1.760349 2.559077 17 6 0 -4.860192 0.763895 1.594293 18 1 0 -4.489048 0.016799 2.300087 19 1 0 -5.226256 1.597858 2.213852 20 1 0 -5.694215 0.364645 1.024103 21 6 0 -5.236753 -2.012342 -0.424475 22 1 0 -5.286569 -2.925237 -1.027906 23 1 0 -5.222995 -2.324226 0.620641 24 1 0 -6.166897 -1.470414 -0.613116 25 6 0 -2.500790 -2.344657 0.870178 26 1 0 -3.270131 -2.326631 1.652617 27 1 0 -2.555035 -3.358068 0.450349 28 6 0 -1.122829 -2.144096 1.524271 29 1 0 -1.114606 -1.210392 2.097889 30 1 0 -0.988954 -2.948133 2.258780 31 6 0 0.854756 -1.083641 0.487798 32 1 0 0.625906 -0.241662 1.145413 33 6 0 0.044844 -2.152212 0.565632 34 6 0 0.220669 -3.417404 -0.226468 35 1 0 -0.584370 -3.546974 -0.959182 36 1 0 1.163382 -3.446627 -0.771902 37 1 0 0.189112 -4.290895 0.433916 38 6 0 2.088477 -0.891378 -0.340165 39 1 0 1.946888 -0.030409 -1.007181 40 7 0 -5.325898 4.514072 -0.300821 41 1 0 -4.469051 2.814332 -0.320879 42 1 0 2.269349 -1.753881 -0.985381 43 6 0 3.322138 -0.616166 0.541435 44 1 0 3.093296 0.207825 1.225783 45 1 0 3.505335 -1.500113 1.165834 46 6 0 4.572452 -0.286647 -0.235542 47 6 0 5.139198 -1.405062 -1.063343 48 1 0 6.137420 -1.192913 -1.445736 49 1 0 5.202274 -2.320910 -0.466228 50 1 0 4.497628 -1.630332 -1.922646 51 6 0 5.102679 0.943397 -0.142928 52 1 0 4.620635 1.663785 0.515173 53 6 0 6.316917 1.450507 -0.832964 54 1 0 6.122811 2.399328 -1.334872 55 1 0 6.729135 0.751047 -1.556755 56 17 0 7.642584 1.803476 0.352959 57 1 0 -6.334899 4.442547 -0.400380 58 1 0 -5.149160 5.083427 0.522626 59 1 0 -4.988363 5.043811 -1.100698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3310707 0.0734869 0.0648924 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.1574180052 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000004 0.000027 -0.000066 Rot= 1.000000 -0.000025 0.000004 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94922620 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12433711D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85232635D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189045 -0.000225543 0.000119515 2 6 -0.000084096 0.000037720 0.000012808 3 6 0.000089281 0.000002573 0.000061895 4 6 0.000033109 -0.000020292 -0.000054458 5 6 0.000016515 -0.000028856 -0.000091226 6 6 0.000231221 -0.000381802 -0.000225347 7 1 0.000002345 -0.000001597 -0.000005467 8 1 -0.000006451 0.000005857 0.000005189 9 1 -0.000010522 0.000009469 -0.000007627 10 1 -0.000007653 -0.000000620 0.000018199 11 1 -0.000004592 0.000002801 0.000005412 12 1 -0.000035322 -0.000027121 0.000019305 13 6 0.001212612 -0.002154643 0.000520580 14 1 -0.001595265 0.001670788 0.000456409 15 1 0.000035880 0.000468119 0.000263378 16 1 0.000276768 -0.000073086 -0.001414956 17 6 0.000134630 0.000008136 -0.000058646 18 1 0.000055595 -0.000118337 0.000082875 19 1 0.000002104 0.000128243 0.000073023 20 1 -0.000197084 -0.000059987 -0.000136165 21 6 0.000478248 0.000394025 -0.000002679 22 1 -0.000012935 -0.000630161 -0.000483278 23 1 0.000089917 -0.000175246 0.000559826 24 1 -0.000556985 0.000403229 -0.000121021 25 6 -0.000061103 0.000067732 0.000128700 26 1 0.000045996 -0.000019636 -0.000048047 27 1 0.000008684 0.000023136 0.000009756 28 6 -0.000030703 0.000108000 0.000089166 29 1 -0.000004159 -0.000005979 -0.000027295 30 1 0.000005493 -0.000017455 -0.000010978 31 6 0.000013304 0.000069874 0.000068236 32 1 -0.000006976 -0.000009339 -0.000007331 33 6 -0.000039153 0.000085818 0.000054975 34 6 -0.000091257 0.000062372 -0.000074968 35 1 0.000079613 -0.000014485 0.000056762 36 1 -0.000079088 -0.000015939 0.000054235 37 1 0.000021607 0.000002710 -0.000037277 38 6 -0.000008677 0.000033193 0.000037165 39 1 -0.000000343 -0.000003490 -0.000007910 40 7 -0.000236076 0.001226249 -0.000139374 41 1 -0.000210819 0.000408579 0.000074496 42 1 0.000008724 -0.000009253 -0.000007980 43 6 0.000019956 -0.000017737 0.000018550 44 1 -0.000006959 0.000008670 -0.000000578 45 1 -0.000000127 0.000000874 0.000004275 46 6 0.000000349 -0.000010075 0.000001221 47 6 -0.000020006 -0.000036500 -0.000109101 48 1 -0.000078066 -0.000024047 0.000034839 49 1 0.000002163 0.000059546 -0.000039678 50 1 0.000058678 0.000005836 0.000068273 51 6 0.000016595 -0.000021363 0.000020313 52 1 -0.000001771 0.000002416 -0.000003119 53 6 0.000003017 -0.000021152 -0.000002271 54 1 0.000002669 0.000001519 0.000000729 55 1 0.000003193 -0.000000520 0.000002459 56 17 0.000034611 -0.000016768 -0.000060644 57 1 0.001184685 0.000239358 0.000113563 58 1 -0.000335061 -0.000645918 -0.001118411 59 1 -0.000635358 -0.000749897 0.001259704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154643 RMS 0.000371553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16194 NET REACTION COORDINATE UP TO THIS POINT = 5.02024 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759184 1.302694 0.770329 2 6 0 -2.824173 -1.361870 -0.218460 3 6 0 -4.027283 -1.213066 -0.819812 4 6 0 -4.201304 -0.264576 -1.969594 5 6 0 -4.863376 1.059055 -1.536924 6 6 0 -3.961710 1.801829 -0.564582 7 1 0 -1.976605 -0.815394 -0.633800 8 1 0 -3.234914 -0.043226 -2.432654 9 1 0 -4.828477 -0.725632 -2.740762 10 1 0 -5.027667 1.690788 -2.413785 11 1 0 -5.850278 0.873876 -1.102738 12 1 0 -3.010874 2.088442 -1.025397 13 6 0 -2.502789 1.658199 1.475563 14 1 0 -1.764127 0.870399 1.286939 15 1 0 -2.074845 2.585590 1.076878 16 1 0 -2.636991 1.731001 2.557081 17 6 0 -4.860416 0.761361 1.591426 18 1 0 -4.493034 0.010316 2.295677 19 1 0 -5.220476 1.597416 2.212763 20 1 0 -5.698449 0.368301 1.021224 21 6 0 -5.236008 -2.012623 -0.425023 22 1 0 -5.283389 -2.927212 -1.028401 23 1 0 -5.222540 -2.323774 0.621072 24 1 0 -6.167414 -1.471536 -0.615869 25 6 0 -2.502033 -2.340371 0.874318 26 1 0 -3.270588 -2.318151 1.657687 27 1 0 -2.559338 -3.354934 0.457405 28 6 0 -1.123121 -2.140852 1.526902 29 1 0 -1.113729 -1.207044 2.100305 30 1 0 -0.989168 -2.944934 2.261352 31 6 0 0.855049 -1.082226 0.489996 32 1 0 0.628339 -0.241048 1.149474 33 6 0 0.043658 -2.149770 0.567152 34 6 0 0.216613 -3.414197 -0.226852 35 1 0 -0.589190 -3.540810 -0.959370 36 1 0 1.158993 -3.444632 -0.772845 37 1 0 0.183355 -4.288587 0.432285 38 6 0 2.088192 -0.890373 -0.338897 39 1 0 1.946775 -0.028571 -1.004894 40 7 0 -5.326256 4.516517 -0.296214 41 1 0 -4.467856 2.812920 -0.321101 42 1 0 2.267732 -1.752418 -0.985138 43 6 0 3.322809 -0.617029 0.541985 44 1 0 3.095058 0.206066 1.227811 45 1 0 3.506220 -1.502026 1.164891 46 6 0 4.572506 -0.287048 -0.235752 47 6 0 5.138016 -1.404744 -1.065400 48 1 0 6.136442 -1.193062 -1.447588 49 1 0 5.200148 -2.321677 -0.469849 50 1 0 4.496150 -1.627870 -1.925057 51 6 0 5.103140 0.942753 -0.142383 52 1 0 4.621967 1.662576 0.516980 53 6 0 6.316879 1.450253 -0.833008 54 1 0 6.122271 2.399086 -1.334717 55 1 0 6.728963 0.750990 -1.557079 56 17 0 7.642853 1.803450 0.352445 57 1 0 -6.332513 4.445570 -0.390083 58 1 0 -5.148454 5.087529 0.521549 59 1 0 -4.995993 5.043278 -1.095502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3313386 0.0734903 0.0649087 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.4801452015 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000071 0.000072 0.000009 Rot= 1.000000 -0.000020 -0.000003 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94925145 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12378536D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85255194D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122463 -0.000278168 -0.000124085 2 6 0.000035966 0.000092306 0.000147583 3 6 -0.000062602 0.000030632 -0.000056151 4 6 0.000036539 -0.000067698 -0.000082190 5 6 0.000070195 -0.000052271 -0.000141690 6 6 -0.000012413 0.000183347 -0.000006059 7 1 0.000000038 -0.000027378 -0.000018015 8 1 -0.000013444 0.000018138 0.000016653 9 1 -0.000005475 0.000021573 0.000019618 10 1 -0.000019938 0.000000091 0.000034190 11 1 0.000012809 0.000013809 0.000025670 12 1 -0.000042549 0.000025994 0.000001924 13 6 0.000646501 0.001406892 0.000115184 14 1 -0.000072961 0.000541177 -0.000205189 15 1 -0.000729266 -0.002026631 0.000824167 16 1 0.000200146 -0.000054868 -0.000677654 17 6 -0.000214462 -0.000024589 -0.000081631 18 1 -0.000026223 0.000132809 -0.000089507 19 1 0.000088123 -0.000196003 -0.000045976 20 1 0.000246888 0.000128845 0.000136890 21 6 0.000014940 -0.000034511 -0.000094508 22 1 -0.000029038 0.000042901 -0.000022370 23 1 -0.000001660 -0.000035976 0.000080869 24 1 0.000031160 0.000019454 0.000030159 25 6 -0.000113388 0.000088037 0.000184265 26 1 0.000096848 -0.000060868 -0.000127194 27 1 0.000023865 0.000104843 0.000016821 28 6 -0.000034670 0.000115557 0.000101209 29 1 -0.000010255 -0.000029568 -0.000036660 30 1 -0.000000623 -0.000018237 -0.000017247 31 6 0.000005021 0.000064963 0.000104851 32 1 -0.000014852 -0.000031025 -0.000046698 33 6 -0.000043538 0.000099869 0.000039496 34 6 -0.000144297 0.000092566 -0.000095993 35 1 0.000118892 -0.000031036 0.000078666 36 1 -0.000089909 -0.000011927 0.000067183 37 1 0.000032197 0.000012607 -0.000048721 38 6 -0.000005388 0.000035357 0.000049596 39 1 0.000001230 -0.000011182 -0.000007272 40 7 0.000352033 -0.001556571 0.000682686 41 1 0.000113555 -0.000231814 -0.000074633 42 1 0.000008938 -0.000000536 0.000000177 43 6 0.000026605 -0.000041790 0.000029594 44 1 -0.000009673 -0.000000641 -0.000018564 45 1 -0.000010396 0.000020902 -0.000002616 46 6 0.000007684 -0.000016073 -0.000007415 47 6 -0.000013228 -0.000037544 -0.000124641 48 1 -0.000088423 -0.000020232 0.000043455 49 1 0.000002844 0.000067123 -0.000039160 50 1 0.000058362 0.000003479 0.000072270 51 6 0.000018944 -0.000029376 0.000027821 52 1 -0.000003995 0.000003852 -0.000010298 53 6 0.000000961 -0.000014940 0.000000419 54 1 0.000003672 -0.000000342 0.000001223 55 1 -0.000000496 0.000000321 0.000007072 56 17 0.000044702 -0.000016528 -0.000063433 57 1 -0.001753320 -0.000348217 -0.000202764 58 1 0.000500294 0.000862581 0.001503102 59 1 0.000888992 0.001076513 -0.001874480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026631 RMS 0.000371117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15586 NET REACTION COORDINATE UP TO THIS POINT = 5.17610 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759029 1.299487 0.768803 2 6 0 -2.824398 -1.360297 -0.216874 3 6 0 -4.027095 -1.213032 -0.819769 4 6 0 -4.200445 -0.265998 -1.970703 5 6 0 -4.861924 1.058131 -1.539185 6 6 0 -3.960994 1.800691 -0.565768 7 1 0 -1.976741 -0.814181 -0.632477 8 1 0 -3.233841 -0.045537 -2.433748 9 1 0 -4.827576 -0.727808 -2.741419 10 1 0 -5.024542 1.689809 -2.416386 11 1 0 -5.849534 0.873845 -1.106377 12 1 0 -3.010107 2.087392 -1.026292 13 6 0 -2.502146 1.654361 1.474061 14 1 0 -1.753625 0.882233 1.260833 15 1 0 -2.087567 2.587856 1.089362 16 1 0 -2.627097 1.705461 2.556066 17 6 0 -4.860934 0.760236 1.589684 18 1 0 -4.496129 -0.001364 2.284073 19 1 0 -5.209630 1.592576 2.222026 20 1 0 -5.704952 0.379781 1.019410 21 6 0 -5.235528 -2.013022 -0.425257 22 1 0 -5.280960 -2.928708 -1.028229 23 1 0 -5.222875 -2.322909 0.621915 24 1 0 -6.167313 -1.472410 -0.618239 25 6 0 -2.502746 -2.337368 0.877202 26 1 0 -3.270513 -2.312443 1.660982 27 1 0 -2.562108 -3.352313 0.462442 28 6 0 -1.123295 -2.138526 1.528756 29 1 0 -1.113211 -1.204378 2.101519 30 1 0 -0.989356 -2.942292 2.263523 31 6 0 0.855313 -1.081415 0.491532 32 1 0 0.630099 -0.240951 1.152345 33 6 0 0.042893 -2.148210 0.568267 34 6 0 0.213782 -3.411962 -0.227085 35 1 0 -0.591416 -3.535149 -0.960730 36 1 0 1.156585 -3.443838 -0.771938 37 1 0 0.177104 -4.287263 0.430559 38 6 0 2.088047 -0.889671 -0.337973 39 1 0 1.946704 -0.027025 -1.002896 40 7 0 -5.326885 4.517397 -0.293733 41 1 0 -4.468753 2.810541 -0.324044 42 1 0 2.266581 -1.751129 -0.985230 43 6 0 3.323361 -0.617777 0.542377 44 1 0 3.096441 0.204469 1.229451 45 1 0 3.506917 -1.503633 1.164001 46 6 0 4.572616 -0.287386 -0.235863 47 6 0 5.137122 -1.404459 -1.067039 48 1 0 6.136280 -1.193771 -1.447618 49 1 0 5.196683 -2.322871 -0.473691 50 1 0 4.495935 -1.624312 -1.928018 51 6 0 5.103532 0.942245 -0.141989 52 1 0 4.623128 1.661599 0.518427 53 6 0 6.316884 1.449989 -0.833109 54 1 0 6.121870 2.398768 -1.334760 55 1 0 6.728813 0.750780 -1.557319 56 17 0 7.643108 1.803456 0.351948 57 1 0 -6.335274 4.448326 -0.412488 58 1 0 -5.164600 5.074278 0.543111 59 1 0 -4.974711 5.062192 -1.079702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315138 0.0734909 0.0649192 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.6430085796 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000026 0.000017 -0.000027 Rot= 1.000000 -0.000044 0.000001 0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94926770 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12664664D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85288952D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079254 -0.000132002 -0.000005244 2 6 0.000016883 0.000110271 0.000087692 3 6 -0.000002271 0.000006069 -0.000014970 4 6 0.000079518 -0.000102934 -0.000081322 5 6 0.000120431 -0.000084068 -0.000213215 6 6 -0.000135978 0.000173463 -0.000185882 7 1 0.000000388 -0.000020859 -0.000015597 8 1 -0.000017257 0.000023525 0.000018637 9 1 -0.000018026 0.000032497 0.000008144 10 1 -0.000027226 0.000017184 0.000042271 11 1 -0.000012496 0.000002191 0.000054179 12 1 0.000010849 0.000034462 0.000018244 13 6 0.000087343 -0.001636910 -0.000304573 14 1 -0.000285961 0.000239782 0.000041806 15 1 0.000219629 0.001185971 -0.000219753 16 1 0.000005129 -0.000030309 0.000330072 17 6 -0.000327870 -0.000213483 -0.000155226 18 1 -0.000058203 0.000171081 -0.000057631 19 1 -0.000013418 -0.000151632 -0.000009863 20 1 0.000317637 0.000146286 0.000247419 21 6 -0.000196901 -0.000218062 0.000013868 22 1 -0.000058739 0.000346065 0.000239338 23 1 -0.000043788 0.000062933 -0.000362586 24 1 0.000277934 -0.000186868 0.000117677 25 6 -0.000025494 0.000275745 0.000210036 26 1 -0.000025172 -0.000078867 -0.000015200 27 1 0.000020848 -0.000095080 -0.000088049 28 6 -0.000014756 0.000180394 0.000120783 29 1 -0.000013251 -0.000029638 -0.000034813 30 1 0.000003637 -0.000041346 -0.000027255 31 6 0.000026421 0.000051316 0.000112929 32 1 -0.000032270 0.000008977 -0.000031252 33 6 -0.000064442 0.000120002 0.000084976 34 6 -0.000236692 0.000134466 -0.000078380 35 1 0.000072936 -0.000061730 0.000021995 36 1 0.000012461 -0.000036403 0.000020832 37 1 0.000063081 -0.000001177 -0.000020962 38 6 -0.000019224 0.000071396 0.000066137 39 1 0.000000629 -0.000020123 -0.000024584 40 7 -0.000320191 0.002703599 -0.000431102 41 1 0.000139586 -0.000128878 0.000060596 42 1 0.000019969 -0.000018969 -0.000011534 43 6 0.000044833 -0.000079998 0.000031511 44 1 -0.000021403 0.000019215 -0.000019511 45 1 -0.000009271 0.000018381 0.000007499 46 6 0.000004077 -0.000028411 -0.000002269 47 6 -0.000074640 0.000006836 -0.000173465 48 1 -0.000024297 -0.000011440 0.000033759 49 1 0.000014948 0.000037319 0.000008347 50 1 0.000042064 -0.000011320 0.000052026 51 6 0.000027932 -0.000043116 0.000050234 52 1 -0.000014883 0.000014232 -0.000016777 53 6 -0.000005151 -0.000017891 0.000010724 54 1 0.000007083 0.000003492 -0.000001127 55 1 0.000003058 -0.000000074 0.000004873 56 17 0.000049420 -0.000015578 -0.000069658 57 1 0.002264255 0.000370767 0.000264018 58 1 -0.000619071 -0.001343665 -0.002264404 59 1 -0.001313887 -0.001727086 0.002555586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002703599 RMS 0.000461266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15811 NET REACTION COORDINATE UP TO THIS POINT = 5.33421 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759044 1.296902 0.768042 2 6 0 -2.824630 -1.359153 -0.215722 3 6 0 -4.027037 -1.213059 -0.819816 4 6 0 -4.199866 -0.266893 -1.971519 5 6 0 -4.861042 1.057542 -1.540635 6 6 0 -3.961057 1.800884 -0.566551 7 1 0 -1.976894 -0.813567 -0.631855 8 1 0 -3.233205 -0.046930 -2.434603 9 1 0 -4.827268 -0.728824 -2.741905 10 1 0 -5.023679 1.689237 -2.417713 11 1 0 -5.848649 0.873454 -1.107758 12 1 0 -3.009547 2.087346 -1.026269 13 6 0 -2.501046 1.650682 1.471980 14 1 0 -1.735764 0.898875 1.220383 15 1 0 -2.111218 2.610500 1.109748 16 1 0 -2.614944 1.664708 2.561047 17 6 0 -4.861341 0.759030 1.588688 18 1 0 -4.497048 -0.005894 2.278825 19 1 0 -5.205167 1.588572 2.226262 20 1 0 -5.707185 0.383662 1.019451 21 6 0 -5.235458 -2.012828 -0.425081 22 1 0 -5.284525 -2.925266 -1.030898 23 1 0 -5.221037 -2.326540 0.620305 24 1 0 -6.166190 -1.470437 -0.613107 25 6 0 -2.503005 -2.335741 0.878656 26 1 0 -3.270826 -2.311517 1.662051 27 1 0 -2.562074 -3.350413 0.463493 28 6 0 -1.123603 -2.136991 1.530067 29 1 0 -1.113443 -1.202854 2.102720 30 1 0 -0.989511 -2.941167 2.264403 31 6 0 0.855299 -1.080728 0.492474 32 1 0 0.630723 -0.240373 1.153595 33 6 0 0.042149 -2.147011 0.569014 34 6 0 0.212300 -3.410584 -0.226879 35 1 0 -0.592899 -3.533967 -0.960239 36 1 0 1.154912 -3.442578 -0.772001 37 1 0 0.176159 -4.286011 0.430544 38 6 0 2.087925 -0.889469 -0.337347 39 1 0 1.946799 -0.026923 -1.002422 40 7 0 -5.326787 4.519134 -0.291996 41 1 0 -4.466218 2.807215 -0.323133 42 1 0 2.266017 -1.751046 -0.984585 43 6 0 3.323549 -0.618032 0.542652 44 1 0 3.096891 0.204254 1.229717 45 1 0 3.507050 -1.503898 1.164187 46 6 0 4.572593 -0.287624 -0.235924 47 6 0 5.136740 -1.404407 -1.067707 48 1 0 6.135660 -1.193488 -1.448622 49 1 0 5.196951 -2.322737 -0.474393 50 1 0 4.495265 -1.624435 -1.928274 51 6 0 5.103709 0.941892 -0.141699 52 1 0 4.623402 1.661182 0.518836 53 6 0 6.316869 1.449793 -0.833049 54 1 0 6.121664 2.398545 -1.334693 55 1 0 6.728762 0.750636 -1.557324 56 17 0 7.643277 1.803461 0.351698 57 1 0 -6.331613 4.448731 -0.406680 58 1 0 -5.165052 5.078985 0.537114 59 1 0 -4.980792 5.055879 -1.078143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3316271 0.0734923 0.0649252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8087706437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000024 -0.000013 -0.000053 Rot= 1.000000 -0.000022 -0.000003 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94928335 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12638511D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85049926D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255596 -0.000312030 -0.000159226 2 6 -0.000034714 0.000110168 0.000033371 3 6 0.000038577 0.000024154 0.000067382 4 6 0.000038606 -0.000011071 -0.000040507 5 6 0.000113614 0.000014779 -0.000073450 6 6 0.000541823 -0.000899379 -0.000188512 7 1 -0.000002615 -0.000015870 -0.000006600 8 1 0.000001607 0.000009943 0.000010267 9 1 -0.000006433 0.000013294 -0.000000219 10 1 -0.000020628 0.000024469 -0.000020251 11 1 -0.000043252 -0.000006146 0.000023436 12 1 -0.000025525 -0.000041857 0.000015017 13 6 0.002902789 -0.001114998 0.000620855 14 1 -0.002601443 0.002964183 0.000917403 15 1 -0.000828185 -0.002079400 0.001246113 16 1 0.000575342 0.000049477 -0.002954061 17 6 0.000127097 -0.000163352 -0.000139750 18 1 0.000033450 -0.000169480 0.000158470 19 1 -0.000122177 0.000257107 0.000127910 20 1 -0.000170460 -0.000020364 -0.000078041 21 6 0.000147126 0.000126888 0.000129023 22 1 -0.000009157 -0.000169780 -0.000134360 23 1 0.000036682 -0.000024094 0.000001083 24 1 -0.000218123 0.000129141 -0.000029378 25 6 0.000059773 0.000258124 0.000103825 26 1 -0.000120603 -0.000032570 0.000099150 27 1 0.000016784 -0.000185411 -0.000100920 28 6 -0.000003528 0.000146352 0.000106334 29 1 -0.000008328 -0.000010104 -0.000033458 30 1 -0.000002831 -0.000003941 -0.000020442 31 6 0.000011870 0.000054881 0.000059425 32 1 -0.000016781 0.000021235 0.000011428 33 6 -0.000051858 0.000117922 0.000066608 34 6 -0.000117041 0.000131184 0.000007877 35 1 -0.000022391 -0.000031473 -0.000028531 36 1 0.000028914 -0.000013129 0.000001454 37 1 0.000034307 -0.000027024 0.000015734 38 6 -0.000021289 0.000032073 0.000044257 39 1 -0.000002604 -0.000001795 -0.000017177 40 7 -0.000097363 -0.001463175 0.000697892 41 1 -0.000511679 0.000767284 0.000099925 42 1 0.000010929 -0.000017679 -0.000005690 43 6 0.000023156 -0.000030935 0.000002838 44 1 -0.000012650 0.000026234 0.000007520 45 1 0.000001977 -0.000007335 0.000018477 46 6 -0.000001034 -0.000013969 -0.000006510 47 6 -0.000034857 0.000016054 -0.000076621 48 1 0.000003022 -0.000000774 0.000005247 49 1 0.000008050 -0.000006332 0.000018770 50 1 -0.000006311 -0.000011341 -0.000001005 51 6 0.000021999 -0.000032344 0.000017740 52 1 -0.000008501 0.000011923 0.000004510 53 6 -0.000000184 -0.000012684 0.000003650 54 1 0.000001960 -0.000000547 0.000001192 55 1 0.000002144 -0.000001469 0.000002430 56 17 0.000050375 -0.000017268 -0.000062180 57 1 -0.001106596 -0.000212727 -0.000144047 58 1 0.000339441 0.000786345 0.001181444 59 1 0.000802131 0.001068632 -0.001607120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964183 RMS 0.000559604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15594 NET REACTION COORDINATE UP TO THIS POINT = 5.49015 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757428 1.291395 0.765322 2 6 0 -2.824913 -1.357335 -0.214071 3 6 0 -4.026963 -1.212452 -0.819438 4 6 0 -4.198950 -0.267984 -1.972551 5 6 0 -4.859845 1.057107 -1.543312 6 6 0 -3.959938 1.798770 -0.568134 7 1 0 -1.977038 -0.812004 -0.630187 8 1 0 -3.231910 -0.049132 -2.435464 9 1 0 -4.825991 -0.730964 -2.742648 10 1 0 -5.020157 1.688622 -2.421100 11 1 0 -5.848446 0.873731 -1.112273 12 1 0 -3.008296 2.084900 -1.027559 13 6 0 -2.498216 1.643776 1.468173 14 1 0 -1.730253 0.912147 1.208001 15 1 0 -2.123114 2.614600 1.124039 16 1 0 -2.607788 1.642298 2.551948 17 6 0 -4.861371 0.756731 1.586854 18 1 0 -4.501586 -0.017320 2.270396 19 1 0 -5.196008 1.585392 2.231799 20 1 0 -5.713181 0.392620 1.017703 21 6 0 -5.235242 -2.012317 -0.425078 22 1 0 -5.287332 -2.920787 -1.035786 23 1 0 -5.217685 -2.332389 0.617345 24 1 0 -6.165949 -1.468423 -0.606880 25 6 0 -2.504018 -2.332251 0.882136 26 1 0 -3.271286 -2.304072 1.666741 27 1 0 -2.565878 -3.348253 0.469612 28 6 0 -1.123868 -2.134024 1.532214 29 1 0 -1.113011 -1.199433 2.104071 30 1 0 -0.989764 -2.937703 2.267018 31 6 0 0.855516 -1.079408 0.494293 32 1 0 0.632875 -0.239672 1.157114 33 6 0 0.041173 -2.144852 0.570318 34 6 0 0.208787 -3.407811 -0.227122 35 1 0 -0.598402 -3.529162 -0.959050 36 1 0 1.150333 -3.440238 -0.774244 37 1 0 0.172596 -4.283757 0.429630 38 6 0 2.087668 -0.888720 -0.336317 39 1 0 1.946806 -0.025611 -1.000738 40 7 0 -5.327604 4.520606 -0.288623 41 1 0 -4.467605 2.807205 -0.323410 42 1 0 2.264564 -1.750146 -0.984108 43 6 0 3.324089 -0.618768 0.543075 44 1 0 3.098387 0.202823 1.231370 45 1 0 3.507784 -1.505478 1.163469 46 6 0 4.572634 -0.287966 -0.236127 47 6 0 5.135818 -1.404153 -1.069407 48 1 0 6.134198 -1.192922 -1.451742 49 1 0 5.196891 -2.323006 -0.476901 50 1 0 4.493073 -1.623559 -1.929305 51 6 0 5.104020 0.941380 -0.141251 52 1 0 4.624418 1.660099 0.520456 53 6 0 6.316743 1.449703 -0.833045 54 1 0 6.121048 2.398489 -1.334433 55 1 0 6.728513 0.750777 -1.557628 56 17 0 7.643451 1.803486 0.351315 57 1 0 -6.332442 4.450053 -0.421537 58 1 0 -5.180636 5.073858 0.551022 59 1 0 -4.967023 5.068317 -1.065219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3318995 0.0734960 0.0649405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0975836959 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000077 0.000095 0.000021 Rot= 1.000000 -0.000033 -0.000001 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94935808 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12506776D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85259549D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139842 -0.000439748 -0.000387312 2 6 0.000069098 0.000135014 0.000206425 3 6 -0.000098043 0.000063920 -0.000051979 4 6 0.000060880 -0.000121472 -0.000097964 5 6 0.000095864 -0.000049648 -0.000228678 6 6 -0.000239093 0.000441502 0.000112576 7 1 0.000004265 -0.000044440 -0.000025568 8 1 -0.000029619 0.000039772 0.000034974 9 1 -0.000015344 0.000033428 0.000029396 10 1 -0.000028214 -0.000002409 0.000070640 11 1 0.000010239 0.000025986 0.000039676 12 1 -0.000026122 0.000059925 -0.000007849 13 6 -0.000920807 0.002183531 -0.000184752 14 1 0.001563066 -0.001051655 -0.000997440 15 1 -0.000474294 -0.001385065 0.000441389 16 1 -0.000043856 0.000005582 0.000946726 17 6 -0.000132480 -0.000111088 -0.000012409 18 1 -0.000062896 0.000271105 -0.000122410 19 1 0.000052640 -0.000187539 -0.000115662 20 1 0.000257893 0.000120053 0.000168319 21 6 0.000306345 0.000269737 -0.000175959 22 1 -0.000007310 -0.000407189 -0.000344767 23 1 0.000046112 -0.000121028 0.000587371 24 1 -0.000359750 0.000300155 -0.000087570 25 6 -0.000170798 0.000171526 0.000270448 26 1 0.000099310 -0.000095281 -0.000155785 27 1 0.000044342 0.000068228 -0.000016218 28 6 -0.000027827 0.000182466 0.000110641 29 1 -0.000007250 -0.000027376 -0.000037782 30 1 0.000008575 -0.000038993 -0.000015919 31 6 0.000010874 0.000082877 0.000143084 32 1 -0.000025076 -0.000054016 -0.000084021 33 6 -0.000046249 0.000146623 0.000053500 34 6 -0.000256004 0.000186602 -0.000098803 35 1 0.000131298 -0.000061368 0.000061845 36 1 -0.000031667 -0.000024014 0.000044437 37 1 0.000054956 -0.000032350 -0.000014572 38 6 -0.000007667 0.000041132 0.000071789 39 1 -0.000001622 -0.000012260 -0.000018377 40 7 -0.000268568 0.000975209 0.000145551 41 1 0.000265406 -0.000480732 -0.000132492 42 1 0.000018368 -0.000001696 -0.000007995 43 6 0.000039687 -0.000062814 0.000035395 44 1 -0.000017847 0.000003146 -0.000024699 45 1 -0.000012203 0.000025719 -0.000004697 46 6 0.000011820 -0.000027669 -0.000016124 47 6 -0.000049792 0.000002314 -0.000136066 48 1 -0.000033257 -0.000004227 0.000032400 49 1 0.000005795 0.000027023 0.000009508 50 1 0.000028911 -0.000006486 0.000043535 51 6 0.000023442 -0.000039808 0.000039073 52 1 -0.000005087 0.000008562 -0.000016523 53 6 -0.000002550 -0.000010789 0.000006686 54 1 0.000008005 0.000004196 0.000001172 55 1 0.000001349 0.000003467 0.000009200 56 17 0.000051682 -0.000018197 -0.000070820 57 1 0.000833089 0.000094852 0.000019474 58 1 -0.000116589 -0.000500123 -0.000812353 59 1 -0.000445586 -0.000554170 0.000768335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183531 RMS 0.000337740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15252 NET REACTION COORDINATE UP TO THIS POINT = 5.64267 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757557 1.288507 0.764676 2 6 0 -2.825121 -1.356241 -0.212785 3 6 0 -4.026967 -1.212227 -0.819342 4 6 0 -4.198335 -0.268923 -1.973328 5 6 0 -4.858681 1.056447 -1.544821 6 6 0 -3.959589 1.798243 -0.568622 7 1 0 -1.976970 -0.811979 -0.629718 8 1 0 -3.231108 -0.050396 -2.435883 9 1 0 -4.825319 -0.732342 -2.743126 10 1 0 -5.017877 1.688173 -2.422605 11 1 0 -5.847829 0.874016 -1.114647 12 1 0 -3.007882 2.084655 -1.027853 13 6 0 -2.498247 1.641164 1.467849 14 1 0 -1.710153 0.931635 1.160028 15 1 0 -2.144494 2.620846 1.143025 16 1 0 -2.589774 1.603949 2.556175 17 6 0 -4.862081 0.756392 1.585990 18 1 0 -4.505165 -0.022697 2.264733 19 1 0 -5.189374 1.583511 2.236186 20 1 0 -5.717300 0.400641 1.017636 21 6 0 -5.235208 -2.012146 -0.425259 22 1 0 -5.285610 -2.922441 -1.036696 23 1 0 -5.217837 -2.331125 0.619385 24 1 0 -6.167004 -1.467490 -0.609039 25 6 0 -2.504428 -2.330509 0.883881 26 1 0 -3.271339 -2.301814 1.668348 27 1 0 -2.566761 -3.346450 0.472019 28 6 0 -1.124049 -2.132290 1.533355 29 1 0 -1.113071 -1.197120 2.104149 30 1 0 -0.989739 -2.935514 2.268609 31 6 0 0.855689 -1.078904 0.495118 32 1 0 0.633734 -0.239561 1.158440 33 6 0 0.040600 -2.143788 0.570915 34 6 0 0.207123 -3.406442 -0.227084 35 1 0 -0.600920 -3.527724 -0.957751 36 1 0 1.147671 -3.438586 -0.775623 37 1 0 0.171983 -4.282723 0.429251 38 6 0 2.087676 -0.888411 -0.335751 39 1 0 1.946926 -0.024949 -0.999762 40 7 0 -5.328047 4.521611 -0.287291 41 1 0 -4.466969 2.804003 -0.325214 42 1 0 2.264029 -1.749586 -0.983984 43 6 0 3.324470 -0.619232 0.543322 44 1 0 3.099183 0.201938 1.232208 45 1 0 3.508203 -1.506360 1.163055 46 6 0 4.572752 -0.288210 -0.236212 47 6 0 5.135356 -1.404073 -1.070263 48 1 0 6.133005 -1.192362 -1.453940 49 1 0 5.197524 -2.322936 -0.478035 50 1 0 4.491576 -1.623582 -1.929269 51 6 0 5.104307 0.941028 -0.140983 52 1 0 4.625113 1.659461 0.521319 53 6 0 6.316782 1.449613 -0.833022 54 1 0 6.120807 2.398457 -1.334202 55 1 0 6.728483 0.750865 -1.557792 56 17 0 7.643666 1.803464 0.351066 57 1 0 -6.330371 4.450707 -0.427370 58 1 0 -5.187753 5.070895 0.554256 59 1 0 -4.963866 5.072451 -1.057772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3320198 0.0734946 0.0649460 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2167899767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000066 -0.000018 -0.000117 Rot= 1.000000 -0.000025 -0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94935963 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12466351D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85215841D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321541 -0.000345589 0.000287615 2 6 -0.000106346 0.000096466 0.000055176 3 6 0.000052942 0.000014368 0.000053415 4 6 0.000072554 -0.000059080 -0.000069497 5 6 0.000138540 -0.000052707 -0.000199798 6 6 0.000035129 -0.000012269 -0.000169909 7 1 -0.000011765 -0.000009954 -0.000003708 8 1 -0.000003129 0.000015008 -0.000007044 9 1 -0.000015404 0.000021049 -0.000002867 10 1 -0.000024189 0.000009748 0.000040160 11 1 0.000006909 -0.000002218 0.000048216 12 1 0.000013568 -0.000024157 0.000023390 13 6 0.003464488 -0.006040548 -0.000747598 14 1 -0.003962638 0.003321954 0.001946923 15 1 0.000242733 0.002377543 0.000115412 16 1 0.000291028 -0.000020939 -0.001858015 17 6 -0.000140359 -0.000026751 0.000017951 18 1 0.000017441 0.000076709 -0.000004994 19 1 -0.000029716 -0.000024728 -0.000002814 20 1 -0.000029420 -0.000037568 -0.000002023 21 6 -0.000416421 -0.000293652 0.000087367 22 1 -0.000051928 0.000537451 0.000414165 23 1 -0.000087397 0.000137251 -0.000609569 24 1 0.000514245 -0.000341422 0.000135225 25 6 -0.000006590 0.000277117 0.000198503 26 1 -0.000043086 -0.000064756 0.000009112 27 1 0.000026522 -0.000102412 -0.000097977 28 6 -0.000026769 0.000240819 0.000130826 29 1 -0.000009236 -0.000018806 -0.000031308 30 1 0.000007333 -0.000047529 -0.000025866 31 6 0.000021552 0.000070543 0.000077376 32 1 -0.000029000 0.000022755 -0.000003433 33 6 -0.000092146 0.000124507 0.000083338 34 6 -0.000228366 0.000170185 -0.000012052 35 1 0.000015577 -0.000061303 -0.000029500 36 1 0.000068925 -0.000027062 0.000000285 37 1 0.000055152 -0.000028359 0.000016816 38 6 -0.000015087 0.000062807 0.000056031 39 1 0.000002990 -0.000016973 -0.000019129 40 7 0.000165611 -0.000116450 0.000276277 41 1 -0.000065994 0.000079695 0.000071841 42 1 0.000020515 -0.000015641 -0.000013239 43 6 0.000043829 -0.000073128 0.000025521 44 1 -0.000017973 0.000018641 -0.000014624 45 1 -0.000006544 0.000013322 0.000008976 46 6 0.000003571 -0.000026496 -0.000008017 47 6 -0.000090803 0.000040843 -0.000130338 48 1 0.000032111 0.000002956 0.000015764 49 1 0.000013447 -0.000013123 0.000043790 50 1 0.000004845 -0.000018890 0.000003829 51 6 0.000028662 -0.000039601 0.000043208 52 1 -0.000011463 0.000012367 -0.000016216 53 6 -0.000008641 0.000001827 0.000011774 54 1 0.000007697 0.000000495 -0.000001966 55 1 0.000004724 -0.000002065 0.000001581 56 17 0.000057430 -0.000020349 -0.000066292 57 1 -0.000460401 -0.000072730 -0.000100201 58 1 0.000077412 0.000150181 0.000321032 59 1 0.000161787 0.000160647 -0.000372904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040548 RMS 0.000720780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15754 NET REACTION COORDINATE UP TO THIS POINT = 5.80022 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756508 1.285799 0.763378 2 6 0 -2.825441 -1.355429 -0.211816 3 6 0 -4.027113 -1.212050 -0.819077 4 6 0 -4.198095 -0.269276 -1.973543 5 6 0 -4.858384 1.056282 -1.545503 6 6 0 -3.959692 1.798588 -0.569148 7 1 0 -1.977200 -0.811677 -0.629114 8 1 0 -3.230905 -0.051146 -2.436365 9 1 0 -4.825443 -0.732783 -2.743037 10 1 0 -5.018089 1.687866 -2.423129 11 1 0 -5.847172 0.873677 -1.114758 12 1 0 -3.007442 2.084037 -1.027932 13 6 0 -2.494959 1.635869 1.464061 14 1 0 -1.705965 0.954287 1.145714 15 1 0 -2.168523 2.652972 1.173795 16 1 0 -2.584162 1.567374 2.551579 17 6 0 -4.862046 0.756368 1.585756 18 1 0 -4.506348 -0.023559 2.263186 19 1 0 -5.186399 1.583054 2.237178 20 1 0 -5.718796 0.403382 1.018482 21 6 0 -5.235429 -2.011731 -0.424874 22 1 0 -5.288323 -2.920001 -1.037514 23 1 0 -5.217708 -2.332438 0.618612 24 1 0 -6.165894 -1.465681 -0.606204 25 6 0 -2.504547 -2.329648 0.884655 26 1 0 -3.271948 -2.303251 1.668417 27 1 0 -2.565333 -3.344993 0.471169 28 6 0 -1.124348 -2.131134 1.534220 29 1 0 -1.113423 -1.195741 2.104543 30 1 0 -0.989762 -2.934714 2.269126 31 6 0 0.855563 -1.078422 0.495593 32 1 0 0.633577 -0.238960 1.158667 33 6 0 0.040005 -2.143002 0.571337 34 6 0 0.206425 -3.405750 -0.226672 35 1 0 -0.601779 -3.528722 -0.956694 36 1 0 1.146692 -3.437290 -0.775788 37 1 0 0.173290 -4.281884 0.430054 38 6 0 2.087567 -0.888299 -0.335395 39 1 0 1.947026 -0.025007 -0.999634 40 7 0 -5.328439 4.522382 -0.286532 41 1 0 -4.467740 2.802089 -0.325906 42 1 0 2.263867 -1.749594 -0.983518 43 6 0 3.324494 -0.619294 0.543508 44 1 0 3.099262 0.202054 1.232163 45 1 0 3.508179 -1.506283 1.163392 46 6 0 4.572646 -0.288290 -0.236250 47 6 0 5.135070 -1.404066 -1.070499 48 1 0 6.132330 -1.191925 -1.454940 49 1 0 5.198511 -2.322494 -0.477656 50 1 0 4.490756 -1.624644 -1.928748 51 6 0 5.104329 0.940885 -0.140863 52 1 0 4.625117 1.659361 0.521345 53 6 0 6.316698 1.449565 -0.833024 54 1 0 6.120699 2.398398 -1.334203 55 1 0 6.728431 0.750842 -1.557807 56 17 0 7.643692 1.803476 0.350898 57 1 0 -6.330353 4.452160 -0.441224 58 1 0 -5.198410 5.066118 0.561840 59 1 0 -4.953095 5.078593 -1.049967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3321177 0.0734974 0.0649507 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2879082770 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 0.000129 0.000088 Rot= 1.000000 -0.000027 -0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94935918 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12049969D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84996038D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094294 -0.000582571 -0.000556412 2 6 0.000104789 0.000243104 0.000223662 3 6 -0.000140273 0.000096422 -0.000003380 4 6 0.000058335 -0.000061799 -0.000065360 5 6 0.000112290 -0.000068183 -0.000118286 6 6 0.000335606 -0.000600302 -0.000213740 7 1 0.000010546 -0.000000530 -0.000010354 8 1 -0.000005866 0.000011715 0.000017318 9 1 0.000001152 0.000008735 0.000016348 10 1 -0.000026762 0.000027854 -0.000047851 11 1 -0.000065291 -0.000009516 0.000024139 12 1 -0.000059924 0.000041423 -0.000002228 13 6 -0.000941790 0.007459874 0.002145881 14 1 0.002677794 -0.000825719 -0.001747817 15 1 -0.001805002 -0.007422113 0.001774908 16 1 0.000267833 0.000303976 -0.001856959 17 6 0.000208840 0.000131725 -0.000286129 18 1 0.000109924 -0.000256386 0.000212188 19 1 -0.000069710 0.000285278 0.000139755 20 1 -0.000175486 -0.000055298 -0.000137513 21 6 -0.000082583 0.000088859 0.000147494 22 1 0.000003473 0.000079404 0.000074095 23 1 0.000002804 0.000038848 -0.000244613 24 1 0.000019902 -0.000071902 0.000016097 25 6 0.000083948 0.000196357 0.000059630 26 1 -0.000106462 -0.000003398 0.000097064 27 1 0.000005016 -0.000161832 -0.000078283 28 6 -0.000027010 0.000179690 0.000070576 29 1 -0.000003266 -0.000020719 -0.000001923 30 1 -0.000017702 0.000027274 -0.000009174 31 6 -0.000014392 0.000035919 0.000028035 32 1 -0.000007499 0.000034583 0.000012701 33 6 -0.000060609 0.000163106 0.000043934 34 6 -0.000061951 0.000103474 0.000099689 35 1 -0.000054125 -0.000011718 -0.000050051 36 1 0.000044906 -0.000007776 -0.000015625 37 1 0.000013629 -0.000009962 0.000014221 38 6 -0.000009481 0.000008470 0.000041980 39 1 -0.000006445 0.000003772 -0.000009646 40 7 -0.000424065 0.000914190 -0.000127402 41 1 -0.000204011 0.000496177 0.000119149 42 1 0.000000514 -0.000013382 -0.000001991 43 6 0.000018532 -0.000011961 0.000006519 44 1 -0.000007962 0.000021324 0.000010871 45 1 0.000001735 -0.000005842 0.000011814 46 6 -0.000004508 -0.000014235 -0.000015933 47 6 -0.000026099 0.000003116 -0.000029769 48 1 0.000024372 0.000005377 -0.000008227 49 1 0.000003360 -0.000013545 0.000018366 50 1 -0.000016875 -0.000005453 -0.000019701 51 6 0.000020141 -0.000031531 0.000006740 52 1 -0.000010164 0.000011289 0.000008461 53 6 0.000006594 -0.000011835 0.000002810 54 1 -0.000002934 0.000002408 -0.000001623 55 1 -0.000002440 -0.000000019 0.000001467 56 17 0.000061202 -0.000018928 -0.000056113 57 1 0.000985474 0.000170947 0.000222261 58 1 -0.000232742 -0.000362283 -0.000755322 59 1 -0.000414991 -0.000535953 0.000803250 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459874 RMS 0.000900571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15017 NET REACTION COORDINATE UP TO THIS POINT = 5.95039 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756230 1.282731 0.762474 2 6 0 -2.825392 -1.354504 -0.210981 3 6 0 -4.027042 -1.211882 -0.818981 4 6 0 -4.197591 -0.270091 -1.974165 5 6 0 -4.857590 1.055694 -1.546851 6 6 0 -3.958935 1.797277 -0.569860 7 1 0 -1.977274 -0.810136 -0.627642 8 1 0 -3.230205 -0.053042 -2.437252 9 1 0 -4.824705 -0.734616 -2.743300 10 1 0 -5.016060 1.686925 -2.425230 11 1 0 -5.846958 0.873283 -1.117329 12 1 0 -3.007060 2.083453 -1.028861 13 6 0 -2.496887 1.635697 1.465907 14 1 0 -1.683269 0.981364 1.105004 15 1 0 -2.189092 2.644393 1.192018 16 1 0 -2.572169 1.539389 2.547362 17 6 0 -4.862413 0.755701 1.584709 18 1 0 -4.509782 -0.029873 2.258534 19 1 0 -5.180342 1.582700 2.239923 20 1 0 -5.722961 0.409599 1.017647 21 6 0 -5.235306 -2.011366 -0.424780 22 1 0 -5.290384 -2.917388 -1.039426 23 1 0 -5.216010 -2.335349 0.616646 24 1 0 -6.165376 -1.464576 -0.602597 25 6 0 -2.504751 -2.328405 0.885887 26 1 0 -3.271969 -2.299307 1.670707 27 1 0 -2.567125 -3.344390 0.473755 28 6 0 -1.124376 -2.129820 1.534981 29 1 0 -1.113512 -1.193814 2.104641 30 1 0 -0.989973 -2.932328 2.270942 31 6 0 0.855704 -1.077950 0.496139 32 1 0 0.635213 -0.238828 1.160681 33 6 0 0.039749 -2.142210 0.571831 34 6 0 0.205205 -3.404783 -0.226560 35 1 0 -0.605450 -3.526813 -0.954627 36 1 0 1.144051 -3.435597 -0.778014 37 1 0 0.172748 -4.280623 0.430372 38 6 0 2.087573 -0.888127 -0.335062 39 1 0 1.947208 -0.024419 -0.998824 40 7 0 -5.328608 4.523464 -0.285309 41 1 0 -4.468200 2.801992 -0.325083 42 1 0 2.263127 -1.749384 -0.983345 43 6 0 3.324818 -0.619681 0.543626 44 1 0 3.100201 0.201245 1.233058 45 1 0 3.508688 -1.507137 1.162936 46 6 0 4.572784 -0.288529 -0.236388 47 6 0 5.134866 -1.404149 -1.071102 48 1 0 6.131217 -1.191314 -1.457696 49 1 0 5.199879 -2.322555 -0.478379 50 1 0 4.489122 -1.625293 -1.928343 51 6 0 5.104538 0.940597 -0.140825 52 1 0 4.625701 1.658703 0.522091 53 6 0 6.316754 1.449440 -0.833131 54 1 0 6.120397 2.398269 -1.334193 55 1 0 6.728350 0.750839 -1.558118 56 17 0 7.643850 1.803409 0.350685 57 1 0 -6.327434 4.454046 -0.452392 58 1 0 -5.212303 5.063026 0.566977 59 1 0 -4.944893 5.084085 -1.039302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3322011 0.0734958 0.0649547 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4202599684 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000030 0.000016 -0.000110 Rot= 1.000000 -0.000019 0.000001 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94945516 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11758120D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85276847D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360946 -0.000538249 -0.000140288 2 6 -0.000104316 0.000190912 0.000193333 3 6 0.000088804 0.000061433 0.000087819 4 6 0.000080744 -0.000180224 -0.000142333 5 6 0.000215636 -0.000063933 -0.000352414 6 6 -0.000241222 0.000440226 0.000059685 7 1 0.000008228 -0.000038335 -0.000044220 8 1 -0.000047535 0.000060782 0.000057311 9 1 -0.000017298 0.000065668 0.000031885 10 1 -0.000017463 0.000008288 0.000116316 11 1 -0.000027861 0.000040972 0.000067770 12 1 -0.000017877 0.000011256 0.000014642 13 6 0.003865437 -0.007295619 -0.003449244 14 1 -0.004638193 0.003164961 0.002396886 15 1 0.000383957 0.003851644 -0.000129291 16 1 0.000461642 -0.000191453 0.000896878 17 6 -0.000362867 -0.000157619 0.000004685 18 1 -0.000036500 0.000199957 -0.000096903 19 1 -0.000041900 -0.000104925 0.000018238 20 1 0.000172322 0.000092819 0.000112471 21 6 0.000138593 0.000259600 -0.000105645 22 1 0.000019132 -0.000243912 -0.000215149 23 1 0.000038225 -0.000080075 0.000384977 24 1 -0.000256864 0.000156057 -0.000059206 25 6 -0.000203851 0.000280785 0.000390766 26 1 0.000168284 -0.000105916 -0.000218509 27 1 -0.000003054 -0.000029804 -0.000020766 28 6 -0.000036847 0.000381028 0.000199645 29 1 -0.000021432 -0.000091080 -0.000148822 30 1 0.000020970 -0.000091888 -0.000039628 31 6 0.000034287 0.000208163 0.000209107 32 1 -0.000033628 -0.000117600 -0.000126087 33 6 -0.000073127 0.000182631 0.000128885 34 6 -0.000441097 0.000304914 -0.000077107 35 1 0.000187741 -0.000077901 0.000062503 36 1 0.000062419 -0.000089014 -0.000007637 37 1 0.000081994 -0.000102363 -0.000000356 38 6 -0.000022812 0.000090585 0.000091988 39 1 0.000001394 -0.000023853 -0.000039316 40 7 -0.000276514 0.000236293 0.000727912 41 1 0.000218142 -0.000439176 -0.000128555 42 1 0.000040386 -0.000012267 -0.000036284 43 6 0.000064593 -0.000105280 0.000048658 44 1 -0.000033148 0.000006341 -0.000031898 45 1 -0.000016040 0.000032515 -0.000013976 46 6 0.000014877 -0.000039594 -0.000017766 47 6 -0.000095005 0.000012944 -0.000189316 48 1 -0.000006794 -0.000006305 0.000043669 49 1 0.000012622 0.000010571 0.000033611 50 1 0.000041018 0.000001631 0.000058470 51 6 0.000028779 -0.000048308 0.000046333 52 1 -0.000008012 0.000019063 -0.000021161 53 6 -0.000015543 0.000004309 0.000007150 54 1 0.000017857 0.000007292 0.000002873 55 1 0.000008199 0.000003203 0.000012321 56 17 0.000048620 -0.000023718 -0.000078972 57 1 -0.000014508 -0.000093129 -0.000128558 58 1 0.000110740 -0.000125988 -0.000233382 59 1 0.000114719 0.000130684 -0.000213995 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295619 RMS 0.000881518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14831 NET REACTION COORDINATE UP TO THIS POINT = 6.09870 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755695 1.280580 0.761441 2 6 0 -2.825668 -1.353472 -0.209742 3 6 0 -4.027213 -1.211350 -0.818405 4 6 0 -4.197317 -0.270556 -1.974321 5 6 0 -4.857105 1.055495 -1.547771 6 6 0 -3.959244 1.797606 -0.570181 7 1 0 -1.977294 -0.810111 -0.627250 8 1 0 -3.229855 -0.053504 -2.436998 9 1 0 -4.824485 -0.735239 -2.743196 10 1 0 -5.014794 1.686827 -2.426063 11 1 0 -5.846932 0.873803 -1.118733 12 1 0 -3.007296 2.083317 -1.029184 13 6 0 -2.492911 1.629520 1.460637 14 1 0 -1.684121 1.001701 1.085541 15 1 0 -2.209310 2.662950 1.218644 16 1 0 -2.551977 1.497721 2.547336 17 6 0 -4.863044 0.756084 1.584562 18 1 0 -4.513151 -0.034790 2.253495 19 1 0 -5.174817 1.581496 2.244929 20 1 0 -5.726712 0.417726 1.017570 21 6 0 -5.235442 -2.011005 -0.424521 22 1 0 -5.289567 -2.917203 -1.040382 23 1 0 -5.215548 -2.335590 0.617404 24 1 0 -6.166404 -1.464335 -0.602330 25 6 0 -2.505116 -2.327233 0.887155 26 1 0 -3.271888 -2.298167 1.671771 27 1 0 -2.568222 -3.343446 0.475291 28 6 0 -1.124596 -2.128515 1.535718 29 1 0 -1.113974 -1.191816 2.103554 30 1 0 -0.989945 -2.930747 2.272000 31 6 0 0.855751 -1.077473 0.496777 32 1 0 0.635045 -0.238603 1.160934 33 6 0 0.039364 -2.141432 0.572367 34 6 0 0.204158 -3.403964 -0.226238 35 1 0 -0.606678 -3.526757 -0.953462 36 1 0 1.142473 -3.435128 -0.778811 37 1 0 0.173178 -4.280290 0.430430 38 6 0 2.087488 -0.887859 -0.334665 39 1 0 1.947241 -0.024140 -0.998452 40 7 0 -5.329307 4.524360 -0.284311 41 1 0 -4.468227 2.799769 -0.326041 42 1 0 2.262916 -1.749016 -0.983229 43 6 0 3.324949 -0.619902 0.543848 44 1 0 3.100405 0.200793 1.233537 45 1 0 3.508807 -1.507607 1.162709 46 6 0 4.572747 -0.288588 -0.236351 47 6 0 5.134532 -1.404056 -1.071444 48 1 0 6.130349 -1.190778 -1.459089 49 1 0 5.200866 -2.322216 -0.478411 50 1 0 4.487988 -1.625853 -1.927770 51 6 0 5.104575 0.940494 -0.140603 52 1 0 4.625891 1.658554 0.522463 53 6 0 6.316644 1.449500 -0.833054 54 1 0 6.120287 2.398363 -1.334046 55 1 0 6.728298 0.750968 -1.558070 56 17 0 7.643840 1.803490 0.350604 57 1 0 -6.326072 4.454600 -0.462607 58 1 0 -5.221715 5.060452 0.570440 59 1 0 -4.937754 5.088576 -1.031871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3323299 0.0734984 0.0649600 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5312517085 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000033 0.000029 0.000047 Rot= 1.000000 -0.000032 -0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94956976 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11977561D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85097192D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042088 -0.001025617 -0.000054764 2 6 0.000016849 0.000214819 0.000219114 3 6 -0.000109935 0.000125466 0.000033210 4 6 0.000101630 -0.000052167 -0.000022928 5 6 0.000027351 -0.000019818 -0.000241317 6 6 0.000156177 -0.000159500 -0.000169510 7 1 -0.000005316 -0.000034113 -0.000009853 8 1 0.000004728 0.000031287 0.000002933 9 1 -0.000022572 0.000027011 0.000000824 10 1 -0.000033955 0.000023227 0.000023891 11 1 0.000023806 0.000009026 0.000021823 12 1 0.000022898 0.000011072 0.000009903 13 6 -0.001280546 0.001229934 0.004740915 14 1 0.002268343 -0.000881822 -0.001727920 15 1 -0.000540756 -0.001921578 0.000826305 16 1 -0.000193251 0.001008176 -0.004047410 17 6 -0.000139447 0.000109759 -0.000108665 18 1 -0.000022227 0.000184111 -0.000080643 19 1 0.000031062 -0.000139775 -0.000044079 20 1 0.000137047 0.000083471 0.000126659 21 6 -0.000109875 0.000003274 -0.000020310 22 1 -0.000004756 0.000137709 0.000111789 23 1 -0.000035895 0.000019183 -0.000068696 24 1 0.000162707 -0.000072992 0.000024358 25 6 -0.000055302 0.000179080 0.000179026 26 1 -0.000033770 -0.000052522 0.000004589 27 1 0.000045966 0.000058074 -0.000036990 28 6 -0.000043892 0.000215634 0.000046672 29 1 0.000008993 0.000037541 0.000048966 30 1 0.000003746 -0.000012928 -0.000014822 31 6 0.000014196 0.000017634 0.000031725 32 1 -0.000036776 0.000070966 0.000009748 33 6 -0.000054896 0.000137056 0.000043260 34 6 -0.000142413 0.000108159 0.000044074 35 1 -0.000008661 -0.000053444 -0.000049428 36 1 0.000021673 -0.000002885 0.000035605 37 1 0.000033089 0.000019060 -0.000006548 38 6 0.000000900 0.000035320 0.000044050 39 1 -0.000004017 -0.000007393 -0.000009660 40 7 -0.000070158 0.000133368 0.000010777 41 1 -0.000138915 0.000210515 0.000011820 42 1 0.000008979 -0.000001147 0.000007096 43 6 0.000044090 -0.000068593 0.000016422 44 1 -0.000014579 0.000015673 -0.000012352 45 1 -0.000009013 0.000012795 0.000011054 46 6 0.000012360 -0.000025888 -0.000016493 47 6 -0.000044852 0.000000599 -0.000094355 48 1 0.000002733 0.000001247 0.000023325 49 1 -0.000000688 0.000020952 0.000015620 50 1 0.000009566 -0.000011638 0.000005003 51 6 0.000027570 -0.000037633 0.000025831 52 1 -0.000013529 0.000012081 -0.000009896 53 6 0.000001464 -0.000005157 0.000004275 54 1 0.000002077 0.000004564 0.000001570 55 1 -0.000000159 0.000001998 0.000006256 56 17 0.000058871 -0.000021371 -0.000064035 57 1 -0.000073869 -0.000024466 -0.000066934 58 1 0.000038172 0.000148910 0.000341174 59 1 -0.000000935 -0.000026303 -0.000132055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740915 RMS 0.000575927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 6.24860 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755038 1.276017 0.760439 2 6 0 -2.825835 -1.352440 -0.208709 3 6 0 -4.027390 -1.210811 -0.818133 4 6 0 -4.196986 -0.270759 -1.974605 5 6 0 -4.856833 1.055516 -1.548737 6 6 0 -3.958811 1.797193 -0.570618 7 1 0 -1.977179 -0.810213 -0.627034 8 1 0 -3.229443 -0.053691 -2.437070 9 1 0 -4.824311 -0.735531 -2.743298 10 1 0 -5.014570 1.686960 -2.426879 11 1 0 -5.846520 0.874085 -1.119436 12 1 0 -3.006415 2.082387 -1.029197 13 6 0 -2.492470 1.625544 1.462544 14 1 0 -1.658141 1.031335 1.049178 15 1 0 -2.239544 2.677994 1.246259 16 1 0 -2.548440 1.481598 2.530322 17 6 0 -4.863592 0.756149 1.583987 18 1 0 -4.515392 -0.037536 2.249696 19 1 0 -5.169384 1.580285 2.248447 20 1 0 -5.730470 0.423784 1.018826 21 6 0 -5.235454 -2.010593 -0.424274 22 1 0 -5.289624 -2.916401 -1.040588 23 1 0 -5.215652 -2.335401 0.617803 24 1 0 -6.166138 -1.463533 -0.601804 25 6 0 -2.505309 -2.326235 0.887996 26 1 0 -3.272292 -2.298566 1.672310 27 1 0 -2.567509 -3.341809 0.475041 28 6 0 -1.124774 -2.127311 1.536279 29 1 0 -1.114077 -1.190220 2.103747 30 1 0 -0.989842 -2.929523 2.272576 31 6 0 0.855714 -1.077079 0.496962 32 1 0 0.634752 -0.237824 1.160680 33 6 0 0.038961 -2.140785 0.572567 34 6 0 0.203630 -3.403508 -0.225906 35 1 0 -0.607205 -3.527518 -0.952894 36 1 0 1.141826 -3.434406 -0.778538 37 1 0 0.173791 -4.279592 0.431092 38 6 0 2.087515 -0.887800 -0.334472 39 1 0 1.947397 -0.024191 -0.998420 40 7 0 -5.329630 4.525279 -0.283983 41 1 0 -4.468869 2.798374 -0.326770 42 1 0 2.262825 -1.749064 -0.982886 43 6 0 3.325071 -0.620026 0.543920 44 1 0 3.100520 0.200803 1.233442 45 1 0 3.508797 -1.507617 1.162937 46 6 0 4.572777 -0.288726 -0.236455 47 6 0 5.134414 -1.404149 -1.071658 48 1 0 6.129895 -1.190515 -1.459828 49 1 0 5.201635 -2.321850 -0.478070 50 1 0 4.487437 -1.626774 -1.927388 51 6 0 5.104681 0.940318 -0.140601 52 1 0 4.625910 1.658433 0.522355 53 6 0 6.316679 1.449407 -0.833125 54 1 0 6.120255 2.398315 -1.334021 55 1 0 6.728328 0.750927 -1.558167 56 17 0 7.643973 1.803404 0.350393 57 1 0 -6.324598 4.455570 -0.475363 58 1 0 -5.232833 5.056877 0.575996 59 1 0 -4.929100 5.093576 -1.024344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3324113 0.0734973 0.0649625 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5802608022 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000007 0.000193 -0.000117 Rot= 1.000000 -0.000001 0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94951336 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11575736D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85122582D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747261 -0.000628269 -0.000402664 2 6 -0.000041222 0.000290177 0.000224346 3 6 -0.000066929 0.000166762 0.000089679 4 6 -0.000008496 -0.000001149 -0.000089588 5 6 0.000242493 -0.000061680 -0.000136199 6 6 0.000110947 -0.000261801 -0.000062812 7 1 -0.000018702 0.000004044 0.000023017 8 1 0.000004729 -0.000000867 -0.000008038 9 1 0.000017964 -0.000024297 -0.000006742 10 1 -0.000008125 0.000005989 -0.000019459 11 1 -0.000027337 -0.000010224 0.000022116 12 1 -0.000060023 -0.000011364 -0.000001351 13 6 0.005070904 0.002455070 -0.011217455 14 1 -0.004847767 0.003714696 0.002897568 15 1 -0.001020958 -0.004509123 0.000795459 16 1 0.000402332 -0.002248082 0.007149306 17 6 -0.000128453 0.000114866 0.000157808 18 1 -0.000065010 -0.000170454 0.000073341 19 1 -0.000039818 0.000028196 -0.000055102 20 1 0.000013569 0.000046347 0.000014415 21 6 -0.000097155 0.000082725 0.000149819 22 1 -0.000005710 0.000098176 0.000107005 23 1 -0.000017950 0.000044726 -0.000221942 24 1 0.000099619 -0.000077405 0.000007028 25 6 0.000045725 0.000283195 0.000134078 26 1 -0.000055552 -0.000006093 0.000039641 27 1 0.000008250 -0.000113975 -0.000071340 28 6 -0.000028542 0.000297771 0.000143066 29 1 -0.000002304 -0.000065208 -0.000036750 30 1 -0.000009139 0.000006995 -0.000016808 31 6 -0.000024193 0.000082218 -0.000001749 32 1 0.000004559 0.000006914 0.000018092 33 6 -0.000106539 0.000143854 0.000034059 34 6 -0.000081679 0.000101402 0.000127737 35 1 -0.000029281 -0.000000816 -0.000033868 36 1 0.000059763 0.000003822 -0.000021242 37 1 -0.000000306 0.000000914 0.000017694 38 6 -0.000001412 0.000011772 0.000036179 39 1 0.000004963 0.000000108 -0.000008950 40 7 -0.000329578 0.000634762 0.000257906 41 1 0.000013357 -0.000005143 0.000061003 42 1 0.000001101 -0.000013890 -0.000006445 43 6 0.000013285 -0.000007442 0.000009275 44 1 0.000001107 0.000014651 0.000002552 45 1 0.000003291 -0.000001539 0.000007636 46 6 -0.000005556 -0.000011657 -0.000012212 47 6 -0.000031016 0.000002846 -0.000019333 48 1 0.000025073 0.000000055 -0.000009451 49 1 0.000001824 -0.000017192 0.000007453 50 1 0.000000062 -0.000002149 -0.000010581 51 6 0.000013145 -0.000023504 0.000008116 52 1 -0.000001578 0.000000825 0.000002016 53 6 -0.000001184 0.000004560 0.000008397 54 1 -0.000000276 -0.000003528 -0.000001779 55 1 0.000000289 -0.000002379 -0.000006156 56 17 0.000061409 -0.000022239 -0.000054660 57 1 0.000448980 0.000064609 0.000098810 58 1 -0.000089989 -0.000214582 -0.000471707 59 1 -0.000164221 -0.000196996 0.000279764 ------------------------------------------------------------------- Cartesian Forces: Max 0.011217455 RMS 0.001268607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15431 NET REACTION COORDINATE UP TO THIS POINT = 6.40291 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754111 1.274219 0.759955 2 6 0 -2.825923 -1.351850 -0.208012 3 6 0 -4.027448 -1.210624 -0.817867 4 6 0 -4.196829 -0.271138 -1.974819 5 6 0 -4.856303 1.055099 -1.549211 6 6 0 -3.958562 1.796443 -0.570820 7 1 0 -1.977246 -0.809508 -0.625912 8 1 0 -3.229070 -0.054655 -2.437358 9 1 0 -4.823689 -0.736757 -2.743461 10 1 0 -5.013555 1.686493 -2.427649 11 1 0 -5.846202 0.873829 -1.120457 12 1 0 -3.006256 2.081202 -1.029841 13 6 0 -2.492938 1.628041 1.457642 14 1 0 -1.661971 1.062243 1.034427 15 1 0 -2.254635 2.672959 1.266543 16 1 0 -2.531619 1.429460 2.544971 17 6 0 -4.863617 0.755943 1.584183 18 1 0 -4.519394 -0.043054 2.246151 19 1 0 -5.164503 1.579343 2.251302 20 1 0 -5.733162 0.430101 1.019237 21 6 0 -5.235400 -2.010405 -0.424026 22 1 0 -5.289856 -2.915679 -1.040332 23 1 0 -5.215672 -2.335605 0.617456 24 1 0 -6.165533 -1.463147 -0.601206 25 6 0 -2.505352 -2.325630 0.888633 26 1 0 -3.272427 -2.297717 1.673193 27 1 0 -2.567424 -3.340938 0.475395 28 6 0 -1.124800 -2.126628 1.536752 29 1 0 -1.113967 -1.189143 2.103781 30 1 0 -0.989843 -2.928284 2.273542 31 6 0 0.855709 -1.076895 0.497166 32 1 0 0.635265 -0.237605 1.161299 33 6 0 0.038751 -2.140455 0.572768 34 6 0 0.203188 -3.403169 -0.225707 35 1 0 -0.608476 -3.527083 -0.952049 36 1 0 1.140964 -3.433426 -0.778878 37 1 0 0.173550 -4.278803 0.431702 38 6 0 2.087523 -0.887836 -0.334291 39 1 0 1.947634 -0.024090 -0.998116 40 7 0 -5.329941 4.525897 -0.283075 41 1 0 -4.469224 2.797045 -0.326590 42 1 0 2.262529 -1.749165 -0.982651 43 6 0 3.325193 -0.620232 0.544007 44 1 0 3.100978 0.200531 1.233728 45 1 0 3.509017 -1.507923 1.162931 46 6 0 4.572809 -0.288873 -0.236493 47 6 0 5.134337 -1.404222 -1.071874 48 1 0 6.129376 -1.190268 -1.461088 49 1 0 5.202384 -2.321853 -0.478278 50 1 0 4.486783 -1.627371 -1.927126 51 6 0 5.104741 0.940148 -0.140542 52 1 0 4.626098 1.658071 0.522688 53 6 0 6.316667 1.449343 -0.833111 54 1 0 6.120068 2.398237 -1.333946 55 1 0 6.728248 0.750946 -1.558313 56 17 0 7.644015 1.803344 0.350361 57 1 0 -6.322263 4.456734 -0.486718 58 1 0 -5.245072 5.053460 0.580695 59 1 0 -4.921302 5.098314 -1.015344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3324629 0.0734981 0.0649649 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6668379601 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000028 -0.000115 0.000130 Rot= 1.000000 -0.000049 -0.000004 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94953143 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11871764D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85183757D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503022 -0.000686005 -0.000872778 2 6 0.000029799 0.000393881 0.000354413 3 6 -0.000059911 0.000173571 0.000076057 4 6 0.000161886 -0.000169911 -0.000113780 5 6 0.000118466 -0.000022324 -0.000343555 6 6 -0.000076478 0.000039674 -0.000109273 7 1 0.000021166 0.000017414 -0.000017790 8 1 -0.000049403 0.000017549 0.000039139 9 1 -0.000019571 0.000045840 0.000037121 10 1 0.000001321 -0.000018426 0.000067895 11 1 -0.000052386 -0.000001015 0.000052324 12 1 -0.000084167 0.000033934 -0.000003824 13 6 -0.001686239 -0.007971278 0.011478031 14 1 0.001653157 -0.001295617 -0.001494959 15 1 0.000291326 0.005064148 0.000532626 16 1 0.000430512 0.003171428 -0.010072845 17 6 -0.000003261 -0.000091323 -0.000119140 18 1 0.000026904 0.000123537 -0.000020840 19 1 0.000022280 0.000081064 0.000131584 20 1 0.000068255 0.000022101 -0.000063272 21 6 0.000073038 0.000250511 0.000081224 22 1 -0.000004583 -0.000122224 -0.000075531 23 1 0.000015034 -0.000015417 0.000069696 24 1 -0.000140652 0.000043550 -0.000038829 25 6 -0.000046586 0.000417385 0.000284301 26 1 0.000037858 -0.000058994 -0.000078810 27 1 -0.000029736 -0.000209995 -0.000066134 28 6 -0.000022745 0.000424675 0.000155249 29 1 -0.000016583 -0.000096583 -0.000113024 30 1 -0.000005698 -0.000058012 -0.000016188 31 6 -0.000013254 0.000172374 0.000108455 32 1 -0.000016783 -0.000090731 -0.000080999 33 6 -0.000081022 0.000230738 0.000086303 34 6 -0.000290312 0.000235349 0.000100299 35 1 0.000084791 -0.000026571 0.000010419 36 1 0.000096917 -0.000070599 -0.000054323 37 1 0.000044308 -0.000094282 0.000008366 38 6 -0.000009530 0.000030863 0.000061326 39 1 -0.000004387 -0.000013773 -0.000022990 40 7 -0.000354596 0.000563314 0.000574110 41 1 0.000070851 -0.000049914 -0.000014848 42 1 0.000026838 -0.000012566 -0.000030021 43 6 0.000041354 -0.000045111 0.000031674 44 1 -0.000023312 0.000009737 -0.000007426 45 1 -0.000004621 0.000015980 -0.000010222 46 6 0.000005719 -0.000032584 -0.000023539 47 6 -0.000050418 -0.000006981 -0.000096075 48 1 0.000011567 0.000000193 0.000018038 49 1 0.000007982 -0.000010674 0.000021991 50 1 0.000015499 0.000014561 0.000027428 51 6 0.000021524 -0.000039722 0.000013786 52 1 -0.000005369 0.000016252 0.000001008 53 6 -0.000004184 -0.000005486 -0.000003778 54 1 0.000008085 0.000007933 0.000000848 55 1 0.000000986 0.000006915 0.000013672 56 17 0.000053527 -0.000025112 -0.000067752 57 1 0.000223767 -0.000016747 0.000001649 58 1 0.000018802 -0.000234503 -0.000493015 59 1 -0.000024714 -0.000031992 0.000086528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011478031 RMS 0.001399725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14954 NET REACTION COORDINATE UP TO THIS POINT = 6.55245 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754300 1.272126 0.758308 2 6 0 -2.825945 -1.350518 -0.206991 3 6 0 -4.027560 -1.209991 -0.817556 4 6 0 -4.196472 -0.271542 -1.975157 5 6 0 -4.856045 1.054973 -1.550367 6 6 0 -3.958510 1.796422 -0.571664 7 1 0 -1.977248 -0.808071 -0.624674 8 1 0 -3.228704 -0.055621 -2.437712 9 1 0 -4.823409 -0.737798 -2.743334 10 1 0 -5.012341 1.685986 -2.429114 11 1 0 -5.846273 0.873789 -1.122134 12 1 0 -3.006605 2.081222 -1.030900 13 6 0 -2.490910 1.619242 1.460432 14 1 0 -1.650158 1.080645 1.008677 15 1 0 -2.280400 2.691121 1.299637 16 1 0 -2.520436 1.414952 2.526295 17 6 0 -4.864141 0.756541 1.583434 18 1 0 -4.522811 -0.047867 2.240612 19 1 0 -5.158221 1.578695 2.255957 20 1 0 -5.737103 0.438578 1.018661 21 6 0 -5.235413 -2.009809 -0.423788 22 1 0 -5.289442 -2.915422 -1.040124 23 1 0 -5.215471 -2.335299 0.617571 24 1 0 -6.165975 -1.462976 -0.601227 25 6 0 -2.505534 -2.324461 0.889453 26 1 0 -3.272454 -2.295788 1.674239 27 1 0 -2.568833 -3.340499 0.476705 28 6 0 -1.124914 -2.125415 1.537243 29 1 0 -1.114277 -1.187527 2.103029 30 1 0 -0.990082 -2.926665 2.274548 31 6 0 0.855721 -1.076386 0.497428 32 1 0 0.635592 -0.237382 1.161768 33 6 0 0.038522 -2.139711 0.573184 34 6 0 0.202550 -3.402545 -0.225146 35 1 0 -0.609677 -3.526304 -0.950897 36 1 0 1.139928 -3.433181 -0.779437 37 1 0 0.173309 -4.278406 0.432180 38 6 0 2.087510 -0.887679 -0.334116 39 1 0 1.947775 -0.023934 -0.997977 40 7 0 -5.330297 4.526886 -0.283039 41 1 0 -4.469115 2.795774 -0.326717 42 1 0 2.262369 -1.749051 -0.982536 43 6 0 3.325295 -0.620227 0.544102 44 1 0 3.101249 0.200359 1.234096 45 1 0 3.509222 -1.508115 1.162720 46 6 0 4.572839 -0.288915 -0.236533 47 6 0 5.134209 -1.404305 -1.071982 48 1 0 6.128820 -1.190060 -1.462239 49 1 0 5.203146 -2.321904 -0.478350 50 1 0 4.485976 -1.627751 -1.926627 51 6 0 5.104823 0.940087 -0.140629 52 1 0 4.626416 1.657919 0.522904 53 6 0 6.316680 1.449286 -0.833311 54 1 0 6.120014 2.398162 -1.334155 55 1 0 6.728239 0.750883 -1.558495 56 17 0 7.644087 1.803395 0.350061 57 1 0 -6.320141 4.457633 -0.496866 58 1 0 -5.254502 5.051621 0.582292 59 1 0 -4.914585 5.102567 -1.008698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3325541 0.0734968 0.0649687 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.7357010854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 0.000171 -0.000069 Rot= 1.000000 -0.000001 0.000003 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94981353 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11312386D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85204852D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706163 -0.001390974 0.000509150 2 6 -0.000126896 0.000358494 0.000291714 3 6 0.000071861 0.000183471 0.000170183 4 6 0.000073709 -0.000108755 -0.000085361 5 6 0.000108645 -0.000104243 -0.000329048 6 6 0.000104873 -0.000035867 -0.000114533 7 1 0.000009918 -0.000007939 -0.000041290 8 1 -0.000008503 0.000047825 0.000017717 9 1 -0.000018612 0.000055145 0.000020409 10 1 -0.000044606 0.000036668 0.000035839 11 1 -0.000001374 0.000027175 0.000017659 12 1 0.000077814 0.000034836 0.000011630 13 6 0.001474112 0.003595893 -0.004543102 14 1 -0.000823352 0.001286342 0.000524777 15 1 -0.000734978 -0.004396516 0.000670719 16 1 -0.000097431 -0.001198287 0.002365361 17 6 -0.000497908 0.000140111 -0.000009183 18 1 -0.000013916 0.000218518 -0.000156784 19 1 -0.000008192 -0.000174775 -0.000062748 20 1 0.000118297 0.000103115 0.000163888 21 6 0.000001993 0.000107714 -0.000022051 22 1 0.000005975 0.000020736 -0.000001826 23 1 -0.000011874 0.000012356 0.000092719 24 1 -0.000000835 -0.000001775 -0.000003212 25 6 -0.000145982 0.000196581 0.000261222 26 1 0.000059105 -0.000059590 -0.000083237 27 1 0.000028930 0.000139557 0.000012781 28 6 -0.000038378 0.000271108 0.000093307 29 1 -0.000000777 0.000028088 0.000004745 30 1 0.000010068 -0.000029464 -0.000027975 31 6 0.000022515 0.000119293 0.000081749 32 1 -0.000030667 0.000001707 -0.000047421 33 6 -0.000051349 0.000144077 0.000067705 34 6 -0.000206321 0.000153303 -0.000002931 35 1 0.000079434 -0.000049966 0.000010243 36 1 -0.000019601 -0.000032413 0.000051840 37 1 0.000040460 -0.000012305 -0.000015709 38 6 0.000007289 0.000033826 0.000043827 39 1 -0.000006121 -0.000008779 -0.000021240 40 7 -0.000093844 0.000355563 0.000071457 41 1 -0.000056413 0.000080588 -0.000044803 42 1 0.000016029 0.000004836 -0.000001563 43 6 0.000054195 -0.000084454 0.000028393 44 1 -0.000023423 0.000009569 -0.000019876 45 1 -0.000014338 0.000020790 -0.000000360 46 6 0.000021052 -0.000034671 -0.000012212 47 6 -0.000039117 -0.000005451 -0.000121343 48 1 -0.000009868 -0.000000634 0.000038635 49 1 -0.000002544 0.000026789 0.000018752 50 1 0.000015748 -0.000003207 0.000017830 51 6 0.000026658 -0.000039332 0.000036707 52 1 -0.000007928 0.000014060 -0.000020377 53 6 -0.000008376 0.000005000 0.000005391 54 1 0.000008094 0.000007118 -0.000000540 55 1 0.000004153 0.000000545 0.000005914 56 17 0.000054677 -0.000026295 -0.000067353 57 1 -0.000030205 -0.000022166 -0.000069922 58 1 0.000024611 0.000080236 0.000212488 59 1 -0.000052650 -0.000093179 -0.000028752 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543102 RMS 0.000628904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14462 NET REACTION COORDINATE UP TO THIS POINT = 6.69706 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.752770 1.265924 0.757465 2 6 0 -2.826249 -1.348406 -0.205031 3 6 0 -4.027639 -1.208999 -0.816764 4 6 0 -4.196063 -0.272084 -1.975576 5 6 0 -4.855371 1.054585 -1.551645 6 6 0 -3.958177 1.795334 -0.571955 7 1 0 -1.977373 -0.806715 -0.623460 8 1 0 -3.228250 -0.056280 -2.438029 9 1 0 -4.823198 -0.738780 -2.743222 10 1 0 -5.011309 1.685992 -2.430152 11 1 0 -5.845887 0.873981 -1.123789 12 1 0 -3.005786 2.079429 -1.031016 13 6 0 -2.490566 1.617791 1.455545 14 1 0 -1.639545 1.114975 0.982413 15 1 0 -2.303546 2.690107 1.322913 16 1 0 -2.507433 1.376961 2.520087 17 6 0 -4.865081 0.756214 1.583442 18 1 0 -4.527070 -0.052606 2.236032 19 1 0 -5.151885 1.577168 2.260093 20 1 0 -5.741427 0.446404 1.019877 21 6 0 -5.235275 -2.009246 -0.423342 22 1 0 -5.288286 -2.914934 -1.039557 23 1 0 -5.215864 -2.334006 0.618487 24 1 0 -6.166003 -1.462917 -0.601586 25 6 0 -2.505827 -2.322727 0.890845 26 1 0 -3.272553 -2.295472 1.675333 27 1 0 -2.568758 -3.337802 0.476880 28 6 0 -1.125003 -2.123911 1.538015 29 1 0 -1.113998 -1.185527 2.103113 30 1 0 -0.989948 -2.925137 2.275329 31 6 0 0.855780 -1.075944 0.497679 32 1 0 0.635305 -0.236650 1.161301 33 6 0 0.038105 -2.138944 0.573438 34 6 0 0.201665 -3.401893 -0.224917 35 1 0 -0.610095 -3.526137 -0.950736 36 1 0 1.139021 -3.432826 -0.778882 37 1 0 0.172780 -4.277829 0.432348 38 6 0 2.087602 -0.887676 -0.333924 39 1 0 1.948043 -0.023976 -0.997902 40 7 0 -5.331138 4.528575 -0.281327 41 1 0 -4.469036 2.793217 -0.327031 42 1 0 2.262262 -1.749069 -0.982345 43 6 0 3.325532 -0.620614 0.544176 44 1 0 3.101459 0.199962 1.234157 45 1 0 3.509341 -1.508517 1.162714 46 6 0 4.572934 -0.289140 -0.236629 47 6 0 5.134060 -1.404300 -1.072516 48 1 0 6.128451 -1.189811 -1.462962 49 1 0 5.203518 -2.321694 -0.478683 50 1 0 4.485489 -1.628002 -1.926752 51 6 0 5.104966 0.939825 -0.140424 52 1 0 4.626548 1.657643 0.523093 53 6 0 6.316679 1.449277 -0.833190 54 1 0 6.119952 2.398219 -1.333908 55 1 0 6.728261 0.751002 -1.558490 56 17 0 7.644207 1.803264 0.350070 57 1 0 -6.318281 4.459260 -0.509620 58 1 0 -5.267937 5.049230 0.588049 59 1 0 -4.906349 5.107602 -0.998860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3326992 0.0734970 0.0649727 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.9125599358 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000017 0.000033 -0.000021 Rot= 1.000000 -0.000027 0.000001 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94996005 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11771498D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85232589D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222108 -0.000533648 -0.001043882 2 6 0.000041874 0.000503993 0.000336104 3 6 -0.000146290 0.000230456 0.000054706 4 6 0.000073289 -0.000069586 -0.000067078 5 6 0.000096937 0.000003274 -0.000233139 6 6 0.000052030 -0.000303372 -0.000107600 7 1 -0.000024401 -0.000019905 0.000020720 8 1 0.000001446 0.000002505 0.000003682 9 1 -0.000002739 -0.000015328 -0.000001816 10 1 -0.000005225 -0.000001027 -0.000011969 11 1 -0.000007564 -0.000003373 0.000021672 12 1 -0.000062657 -0.000019534 0.000005510 13 6 0.001703357 -0.002841221 0.000590890 14 1 -0.001152165 0.000710584 0.000495141 15 1 -0.000440522 0.000574420 0.000587919 16 1 0.000343228 0.000323279 -0.001422014 17 6 0.000025177 0.000146141 -0.000028684 18 1 -0.000046057 -0.000098996 0.000115797 19 1 0.000021584 -0.000027289 -0.000033990 20 1 0.000041859 0.000026567 0.000008767 21 6 -0.000003496 0.000203755 0.000172688 22 1 0.000014869 -0.000029823 0.000013072 23 1 -0.000007974 0.000011489 -0.000075631 24 1 0.000029435 -0.000007665 -0.000016178 25 6 0.000064565 0.000426293 0.000185986 26 1 -0.000093252 -0.000006472 0.000091119 27 1 0.000003734 -0.000155263 -0.000089420 28 6 -0.000011303 0.000314595 0.000114200 29 1 0.000010440 -0.000042875 -0.000016190 30 1 -0.000004820 0.000002534 -0.000011028 31 6 -0.000014545 0.000051753 -0.000028639 32 1 -0.000012628 0.000046108 0.000026306 33 6 -0.000070595 0.000172283 0.000057991 34 6 -0.000105637 0.000106987 0.000195048 35 1 -0.000060178 -0.000018617 -0.000069233 36 1 0.000085617 -0.000003609 -0.000028893 37 1 0.000003347 0.000001680 0.000010341 38 6 0.000004264 0.000007660 0.000021764 39 1 0.000003143 -0.000003904 -0.000005908 40 7 -0.000583620 0.000398258 0.000312557 41 1 -0.000039839 0.000054319 0.000053298 42 1 0.000003889 -0.000013456 -0.000005031 43 6 0.000015351 -0.000007172 0.000004931 44 1 -0.000002271 0.000009664 0.000000370 45 1 0.000000332 -0.000003926 0.000007557 46 6 0.000005111 -0.000012470 -0.000006728 47 6 -0.000037907 0.000001500 -0.000017958 48 1 0.000031911 0.000004392 -0.000005910 49 1 -0.000001597 -0.000011619 0.000008862 50 1 0.000001238 -0.000001711 -0.000012612 51 6 0.000019829 -0.000024235 -0.000000612 52 1 -0.000008664 0.000003561 0.000005915 53 6 0.000007906 -0.000009464 -0.000003603 54 1 -0.000000057 0.000000055 0.000006514 55 1 -0.000000686 0.000002450 0.000003377 56 17 0.000054308 -0.000023511 -0.000062540 57 1 0.000400496 0.000028401 0.000115443 58 1 -0.000019207 -0.000093659 -0.000239379 59 1 0.000027436 0.000033775 -0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841221 RMS 0.000336787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15590 NET REACTION COORDINATE UP TO THIS POINT = 6.85296 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.752128 1.260356 0.754202 2 6 0 -2.826651 -1.344684 -0.202386 3 6 0 -4.027928 -1.207205 -0.815853 4 6 0 -4.195601 -0.272592 -1.976350 5 6 0 -4.855102 1.054384 -1.553955 6 6 0 -3.957896 1.794220 -0.573694 7 1 0 -1.977630 -0.803737 -0.621209 8 1 0 -3.227578 -0.057414 -2.438629 9 1 0 -4.822415 -0.740801 -2.743392 10 1 0 -5.010383 1.685504 -2.432730 11 1 0 -5.845696 0.873999 -1.126270 12 1 0 -3.005494 2.077518 -1.032782 13 6 0 -2.487402 1.606423 1.453955 14 1 0 -1.634967 1.132736 0.959971 15 1 0 -2.324692 2.690653 1.353557 16 1 0 -2.491827 1.340429 2.510289 17 6 0 -4.865695 0.756310 1.582420 18 1 0 -4.532517 -0.056510 2.232882 19 1 0 -5.145942 1.577578 2.261226 20 1 0 -5.745502 0.453431 1.020492 21 6 0 -5.235083 -2.007917 -0.422565 22 1 0 -5.286553 -2.914177 -1.038017 23 1 0 -5.216300 -2.332098 0.619121 24 1 0 -6.165852 -1.462560 -0.602252 25 6 0 -2.506220 -2.319619 0.892802 26 1 0 -3.272793 -2.292768 1.677691 27 1 0 -2.569805 -3.334448 0.477701 28 6 0 -1.125036 -2.121677 1.539187 29 1 0 -1.113097 -1.183382 2.104213 30 1 0 -0.990086 -2.923068 2.276336 31 6 0 0.855726 -1.074947 0.497934 32 1 0 0.635830 -0.235439 1.161614 33 6 0 0.037548 -2.137497 0.574014 34 6 0 0.200503 -3.400712 -0.224043 35 1 0 -0.611437 -3.524903 -0.949880 36 1 0 1.137843 -3.431947 -0.778161 37 1 0 0.171401 -4.276476 0.433363 38 6 0 2.087621 -0.887497 -0.333708 39 1 0 1.948491 -0.023841 -0.997825 40 7 0 -5.332352 4.530812 -0.279766 41 1 0 -4.469264 2.791249 -0.327683 42 1 0 2.261905 -1.749112 -0.981961 43 6 0 3.325691 -0.620749 0.544310 44 1 0 3.101863 0.199737 1.234480 45 1 0 3.509501 -1.508807 1.162663 46 6 0 4.572979 -0.289260 -0.236676 47 6 0 5.133867 -1.404296 -1.072885 48 1 0 6.128192 -1.189736 -1.463560 49 1 0 5.203440 -2.321853 -0.479315 50 1 0 4.485158 -1.627805 -1.927078 51 6 0 5.105087 0.939657 -0.140350 52 1 0 4.626798 1.657297 0.523476 53 6 0 6.316663 1.449264 -0.833240 54 1 0 6.119727 2.398265 -1.333749 55 1 0 6.728179 0.751126 -1.558702 56 17 0 7.644340 1.803276 0.349818 57 1 0 -6.316422 4.461894 -0.514352 58 1 0 -5.275902 5.048366 0.590929 59 1 0 -4.902820 5.113024 -0.991417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329492 0.0734960 0.0649820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1948230681 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 0.000028 0.000032 Rot= 1.000000 -0.000026 -0.000001 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95009462 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12340184D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85490229D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342320 -0.001061918 0.000111059 2 6 -0.000117446 0.000447744 0.000237706 3 6 0.000027397 0.000240594 0.000143383 4 6 0.000020470 -0.000070348 -0.000110283 5 6 0.000069811 -0.000088688 -0.000266599 6 6 -0.000016456 0.000127316 -0.000048613 7 1 0.000000006 0.000020070 -0.000004453 8 1 -0.000007925 0.000009255 0.000004998 9 1 0.000010363 0.000005275 0.000020144 10 1 -0.000003489 0.000017968 -0.000011462 11 1 -0.000037119 0.000003617 0.000003423 12 1 0.000008852 0.000020316 -0.000025467 13 6 0.000167296 0.000740509 -0.001026216 14 1 0.000207568 0.000520526 -0.000085985 15 1 -0.000385545 -0.001990999 0.000546283 16 1 0.000014578 -0.000373021 -0.000100870 17 6 -0.000145570 0.000001366 -0.000051517 18 1 -0.000006108 0.000062579 -0.000042795 19 1 0.000014611 0.000042728 -0.000005974 20 1 -0.000035342 0.000059017 -0.000026559 21 6 0.000087261 0.000186184 0.000037061 22 1 0.000010593 -0.000044782 -0.000034331 23 1 0.000002165 -0.000001870 0.000128852 24 1 -0.000077712 0.000040936 -0.000027807 25 6 -0.000042926 0.000405404 0.000256308 26 1 -0.000018479 -0.000011442 0.000019105 27 1 0.000005320 -0.000025952 -0.000026206 28 6 0.000011397 0.000246437 0.000136398 29 1 0.000005693 -0.000007537 -0.000010560 30 1 -0.000005622 0.000000200 -0.000007495 31 6 0.000013501 0.000128329 0.000033795 32 1 -0.000009597 -0.000003035 -0.000028830 33 6 -0.000063909 0.000154785 0.000066034 34 6 -0.000141620 0.000129231 0.000092663 35 1 0.000004059 -0.000012039 -0.000016968 36 1 0.000038878 -0.000016964 -0.000005736 37 1 0.000008902 -0.000021119 0.000027566 38 6 0.000008013 0.000012382 0.000007653 39 1 -0.000000077 -0.000004101 -0.000011362 40 7 0.000544986 0.000134700 0.000316480 41 1 0.000123754 -0.000153530 -0.000020846 42 1 0.000005799 -0.000003001 -0.000001530 43 6 0.000020129 -0.000025498 0.000009524 44 1 -0.000007746 0.000007458 -0.000003457 45 1 -0.000002102 0.000007042 0.000001444 46 6 0.000008477 -0.000021918 -0.000007009 47 6 -0.000016397 0.000004020 -0.000044683 48 1 0.000014173 -0.000000581 0.000007928 49 1 -0.000001860 -0.000006531 0.000013806 50 1 -0.000002721 0.000001248 -0.000005865 51 6 0.000014968 -0.000022905 0.000018281 52 1 -0.000000460 0.000004666 -0.000005181 53 6 -0.000000623 -0.000001826 0.000001620 54 1 0.000001787 0.000000989 -0.000002664 55 1 0.000000157 0.000000637 0.000000118 56 17 0.000056295 -0.000027674 -0.000058616 57 1 -0.000910141 -0.000097798 -0.000306533 58 1 0.000078738 0.000207263 0.000473668 59 1 0.000108673 0.000104286 -0.000282826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990999 RMS 0.000244055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16420 NET REACTION COORDINATE UP TO THIS POINT = 7.01716 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.750457 1.252563 0.752301 2 6 0 -2.827043 -1.341244 -0.200134 3 6 0 -4.028188 -1.205378 -0.814949 4 6 0 -4.195371 -0.273013 -1.977048 5 6 0 -4.854712 1.054142 -1.555745 6 6 0 -3.957629 1.793103 -0.574370 7 1 0 -1.977935 -0.800948 -0.619554 8 1 0 -3.227281 -0.058219 -2.439272 9 1 0 -4.822086 -0.742503 -2.743303 10 1 0 -5.009022 1.685534 -2.434552 11 1 0 -5.845843 0.874361 -1.128740 12 1 0 -3.005266 2.075733 -1.033868 13 6 0 -2.486530 1.599228 1.451019 14 1 0 -1.624100 1.160981 0.937767 15 1 0 -2.346186 2.686034 1.381080 16 1 0 -2.480065 1.304062 2.500306 17 6 0 -4.866689 0.756163 1.581889 18 1 0 -4.538899 -0.059526 2.231114 19 1 0 -5.139852 1.579589 2.261126 20 1 0 -5.749899 0.461109 1.020795 21 6 0 -5.234848 -2.006689 -0.421812 22 1 0 -5.284466 -2.913826 -1.036553 23 1 0 -5.216801 -2.329561 0.620626 24 1 0 -6.166169 -1.462389 -0.603439 25 6 0 -2.506594 -2.316702 0.894551 26 1 0 -3.273004 -2.290582 1.679687 27 1 0 -2.570751 -3.331202 0.478253 28 6 0 -1.124952 -2.119834 1.540136 29 1 0 -1.112168 -1.181472 2.104875 30 1 0 -0.990245 -2.921452 2.277073 31 6 0 0.855762 -1.074168 0.497964 32 1 0 0.635811 -0.234297 1.161014 33 6 0 0.037183 -2.136404 0.574392 34 6 0 0.199740 -3.399965 -0.223310 35 1 0 -0.612049 -3.524462 -0.949276 36 1 0 1.137195 -3.431717 -0.777369 37 1 0 0.170641 -4.275545 0.434449 38 6 0 2.087733 -0.887456 -0.333717 39 1 0 1.948935 -0.024003 -0.998175 40 7 0 -5.333367 4.533232 -0.277997 41 1 0 -4.467958 2.787157 -0.326372 42 1 0 2.261819 -1.749335 -0.981668 43 6 0 3.325826 -0.620838 0.544304 44 1 0 3.102008 0.199724 1.234390 45 1 0 3.509546 -1.508846 1.162717 46 6 0 4.573078 -0.289382 -0.236754 47 6 0 5.133816 -1.404321 -1.073189 48 1 0 6.128219 -1.189833 -1.463675 49 1 0 5.203244 -2.321948 -0.479695 50 1 0 4.485115 -1.627603 -1.927433 51 6 0 5.105231 0.939505 -0.140279 52 1 0 4.626992 1.657118 0.523607 53 6 0 6.316704 1.449233 -0.833266 54 1 0 6.119668 2.398256 -1.333702 55 1 0 6.728159 0.751170 -1.558833 56 17 0 7.644506 1.803193 0.349653 57 1 0 -6.316450 4.465461 -0.531955 58 1 0 -5.291132 5.048252 0.596560 59 1 0 -4.891333 5.116625 -0.982329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3331631 0.0734940 0.0649882 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.4137429334 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000027 0.000052 -0.000024 Rot= 1.000000 -0.000013 0.000004 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95022859 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12770258D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85613149D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014458 -0.000672077 -0.000760009 2 6 0.000001096 0.000500659 0.000362728 3 6 -0.000099475 0.000242389 0.000092912 4 6 0.000017879 -0.000028257 -0.000093532 5 6 0.000012128 0.000060030 -0.000216341 6 6 0.000167246 -0.000595972 -0.000098280 7 1 -0.000004810 0.000017337 0.000016363 8 1 0.000005312 -0.000009478 -0.000006858 9 1 0.000001147 -0.000013380 0.000003122 10 1 0.000007579 -0.000018397 0.000000406 11 1 0.000029267 0.000006259 -0.000022951 12 1 0.000013610 -0.000023928 -0.000005918 13 6 0.001627490 -0.002058038 -0.000635274 14 1 -0.001124418 0.000661808 0.000584481 15 1 -0.000473821 0.000148489 0.000559591 16 1 0.000275273 -0.000129526 -0.000570049 17 6 -0.000129906 0.000049076 -0.000092047 18 1 -0.000055164 -0.000035138 0.000048982 19 1 0.000037158 -0.000033963 -0.000024949 20 1 0.000078632 0.000034296 0.000016297 21 6 -0.000047941 0.000152913 0.000149707 22 1 0.000021551 0.000059623 0.000071076 23 1 -0.000013559 0.000043215 -0.000096763 24 1 0.000089951 -0.000053219 0.000009088 25 6 -0.000061207 0.000365011 0.000216374 26 1 0.000013712 0.000015987 -0.000002683 27 1 0.000003035 0.000062074 0.000011115 28 6 -0.000002723 0.000243431 0.000117103 29 1 0.000015716 0.000002356 0.000009593 30 1 -0.000001309 0.000012440 0.000002949 31 6 -0.000008956 0.000089231 -0.000023449 32 1 0.000000726 0.000023632 0.000012190 33 6 -0.000047714 0.000143251 0.000046547 34 6 -0.000074373 0.000083524 0.000119752 35 1 -0.000006288 0.000000757 -0.000001174 36 1 -0.000007864 0.000002386 0.000017862 37 1 -0.000008073 0.000008500 0.000004085 38 6 0.000008159 0.000002606 -0.000000992 39 1 0.000002396 -0.000000929 -0.000004156 40 7 -0.001955992 0.000591450 -0.000280242 41 1 -0.000180167 0.000298141 0.000041148 42 1 0.000001047 -0.000007232 -0.000001254 43 6 0.000008253 0.000004971 -0.000000662 44 1 -0.000000128 0.000003779 0.000000605 45 1 0.000001473 -0.000004301 0.000004282 46 6 0.000007195 -0.000009328 -0.000001565 47 6 -0.000012614 -0.000000258 -0.000010841 48 1 0.000016595 0.000000800 -0.000002945 49 1 -0.000003235 -0.000009794 0.000004057 50 1 -0.000002766 0.000000557 -0.000011717 51 6 0.000015511 -0.000014791 0.000004992 52 1 -0.000000956 -0.000000314 0.000002091 53 6 0.000005599 -0.000007265 -0.000002058 54 1 0.000000214 0.000000015 0.000001106 55 1 0.000001036 -0.000000892 -0.000000931 56 17 0.000053800 -0.000027564 -0.000058900 57 1 0.002094253 0.000223579 0.000731458 58 1 -0.000134471 -0.000234279 -0.000727223 59 1 -0.000190567 -0.000166252 0.000491700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094253 RMS 0.000360224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16508 NET REACTION COORDINATE UP TO THIS POINT = 7.18224 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749637 1.246801 0.749365 2 6 0 -2.827346 -1.337658 -0.197708 3 6 0 -4.028382 -1.203755 -0.814115 4 6 0 -4.195142 -0.273559 -1.977781 5 6 0 -4.854339 1.054040 -1.557881 6 6 0 -3.957144 1.791521 -0.575698 7 1 0 -1.978240 -0.797520 -0.617178 8 1 0 -3.226918 -0.059702 -2.440223 9 1 0 -4.821705 -0.744632 -2.743219 10 1 0 -5.006993 1.685166 -2.437171 11 1 0 -5.846000 0.874818 -1.132048 12 1 0 -3.004348 2.072739 -1.035282 13 6 0 -2.484084 1.590189 1.447982 14 1 0 -1.618270 1.183991 0.916291 15 1 0 -2.369508 2.686662 1.411772 16 1 0 -2.465983 1.265317 2.490166 17 6 0 -4.867368 0.755805 1.580752 18 1 0 -4.544610 -0.064925 2.226673 19 1 0 -5.133212 1.578978 2.263227 20 1 0 -5.753907 0.468901 1.020278 21 6 0 -5.234493 -2.005602 -0.420964 22 1 0 -5.282466 -2.913216 -1.034513 23 1 0 -5.217163 -2.327245 0.621479 24 1 0 -6.165684 -1.462507 -0.604122 25 6 0 -2.507065 -2.313325 0.896745 26 1 0 -3.272954 -2.286267 1.682532 27 1 0 -2.572638 -3.327555 0.480265 28 6 0 -1.124830 -2.117784 1.541330 29 1 0 -1.110775 -1.179299 2.105895 30 1 0 -0.990444 -2.919275 2.278416 31 6 0 0.855822 -1.073381 0.498233 32 1 0 0.636651 -0.233436 1.161593 33 6 0 0.036799 -2.135243 0.574959 34 6 0 0.198425 -3.398937 -0.222689 35 1 0 -0.613916 -3.522638 -0.948356 36 1 0 1.135563 -3.431076 -0.777129 37 1 0 0.168697 -4.274420 0.435072 38 6 0 2.087763 -0.887287 -0.333581 39 1 0 1.949291 -0.023675 -0.997912 40 7 0 -5.334572 4.535281 -0.276757 41 1 0 -4.467978 2.786776 -0.329061 42 1 0 2.261412 -1.749235 -0.981559 43 6 0 3.326026 -0.621113 0.544394 44 1 0 3.102514 0.199143 1.234957 45 1 0 3.509816 -1.509473 1.162358 46 6 0 4.573168 -0.289522 -0.236773 47 6 0 5.133629 -1.404277 -1.073660 48 1 0 6.127890 -1.189707 -1.464617 49 1 0 5.203181 -2.322206 -0.480610 50 1 0 4.484554 -1.627163 -1.927821 51 6 0 5.105374 0.939325 -0.140123 52 1 0 4.627388 1.656696 0.524211 53 6 0 6.316700 1.449215 -0.833239 54 1 0 6.119470 2.398281 -1.333517 55 1 0 6.728094 0.751285 -1.558983 56 17 0 7.644610 1.803154 0.349558 57 1 0 -6.312190 4.466514 -0.520256 58 1 0 -5.290395 5.047489 0.596600 59 1 0 -4.898290 5.123958 -0.977447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3334029 0.0734938 0.0649970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.7159305375 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000044 0.000049 0.000077 Rot= 1.000000 -0.000038 -0.000006 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95033974 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12855278D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85851256D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269507 -0.000906657 -0.000316386 2 6 -0.000066491 0.000533877 0.000333078 3 6 -0.000002528 0.000270705 0.000136811 4 6 0.000015717 -0.000103261 -0.000135158 5 6 0.000055159 -0.000076053 -0.000391164 6 6 -0.000155438 0.000366727 -0.000302436 7 1 0.000006476 0.000013161 -0.000006824 8 1 -0.000025718 0.000018522 0.000017147 9 1 -0.000007575 0.000013423 0.000015827 10 1 -0.000008034 0.000000987 0.000034482 11 1 -0.000006955 0.000019384 0.000011376 12 1 -0.000048409 -0.000028047 -0.000003948 13 6 0.001056052 0.000235460 0.000396136 14 1 -0.000794928 0.000845900 0.000449848 15 1 -0.000428776 -0.002788848 0.000656461 16 1 0.000267790 0.000306733 -0.001694286 17 6 -0.000195045 -0.000075770 -0.000050543 18 1 -0.000086659 0.000158181 -0.000115100 19 1 0.000013044 -0.000084723 -0.000065681 20 1 0.000126553 0.000090477 0.000110717 21 6 0.000165976 0.000254064 0.000125821 22 1 0.000012482 -0.000130087 -0.000069371 23 1 0.000007583 -0.000012944 0.000134544 24 1 -0.000147274 0.000081283 -0.000044687 25 6 -0.000097349 0.000521236 0.000349003 26 1 0.000052044 -0.000016212 -0.000055494 27 1 -0.000017306 0.000004782 -0.000002495 28 6 0.000026916 0.000313233 0.000159183 29 1 0.000002640 -0.000028067 -0.000026866 30 1 0.000002358 -0.000022682 -0.000006499 31 6 0.000017011 0.000136904 0.000051355 32 1 -0.000012001 -0.000029184 -0.000051926 33 6 -0.000046965 0.000160367 0.000078441 34 6 -0.000228760 0.000152496 0.000073657 35 1 0.000060670 -0.000023316 0.000023634 36 1 0.000024608 -0.000025692 0.000002853 37 1 0.000019508 -0.000024722 0.000012270 38 6 0.000011240 0.000028066 0.000005787 39 1 0.000002011 -0.000011312 -0.000012492 40 7 0.003482948 -0.000116437 0.001427169 41 1 0.000264609 -0.000418259 0.000032308 42 1 0.000009944 -0.000002458 -0.000004842 43 6 0.000028221 -0.000044243 0.000013526 44 1 -0.000011280 0.000000754 -0.000014872 45 1 -0.000008895 0.000018291 -0.000005000 46 6 0.000017443 -0.000021648 -0.000007535 47 6 -0.000024215 -0.000001210 -0.000084256 48 1 -0.000011737 -0.000005622 0.000024949 49 1 -0.000001765 0.000012617 0.000006295 50 1 0.000022424 0.000002085 0.000022903 51 6 0.000020137 -0.000024205 0.000022260 52 1 -0.000004091 0.000005873 -0.000009132 53 6 0.000003350 -0.000005670 -0.000001715 54 1 0.000003836 0.000002509 0.000000146 55 1 0.000000536 0.000001425 0.000005315 56 17 0.000053834 -0.000029321 -0.000063690 57 1 -0.004427347 -0.000461534 -0.001540799 58 1 0.000334169 0.000512788 0.001421482 59 1 0.000408747 0.000435871 -0.001071588 ------------------------------------------------------------------- Cartesian Forces: Max 0.004427347 RMS 0.000571375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16430 NET REACTION COORDINATE UP TO THIS POINT = 7.34654 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748823 1.242077 0.747096 2 6 0 -2.827506 -1.334738 -0.195796 3 6 0 -4.028485 -1.202453 -0.813435 4 6 0 -4.194984 -0.274266 -1.978485 5 6 0 -4.853975 1.053719 -1.559966 6 6 0 -3.956889 1.790823 -0.577140 7 1 0 -1.978481 -0.794346 -0.615029 8 1 0 -3.226755 -0.061084 -2.441126 9 1 0 -4.821529 -0.746778 -2.743026 10 1 0 -5.005085 1.684598 -2.439668 11 1 0 -5.846210 0.875470 -1.135168 12 1 0 -3.004055 2.070444 -1.037286 13 6 0 -2.483014 1.582370 1.446706 14 1 0 -1.617546 1.203914 0.900674 15 1 0 -2.385200 2.675311 1.438880 16 1 0 -2.452040 1.236553 2.477697 17 6 0 -4.868113 0.756073 1.579686 18 1 0 -4.550522 -0.070587 2.220438 19 1 0 -5.125744 1.577920 2.266788 20 1 0 -5.758444 0.479130 1.020067 21 6 0 -5.234121 -2.004732 -0.420192 22 1 0 -5.279951 -2.913897 -1.032398 23 1 0 -5.217544 -2.324482 0.623236 24 1 0 -6.165897 -1.462705 -0.605689 25 6 0 -2.507431 -2.310361 0.898677 26 1 0 -3.272596 -2.282041 1.685074 27 1 0 -2.574969 -3.324512 0.482461 28 6 0 -1.124620 -2.116033 1.542262 29 1 0 -1.109490 -1.177261 2.106273 30 1 0 -0.990546 -2.917236 2.279716 31 6 0 0.855967 -1.072769 0.498423 32 1 0 0.636994 -0.232651 1.161437 33 6 0 0.036594 -2.134337 0.575438 34 6 0 0.197352 -3.398178 -0.222031 35 1 0 -0.615449 -3.521665 -0.947128 36 1 0 1.134146 -3.430789 -0.777077 37 1 0 0.167559 -4.273496 0.435997 38 6 0 2.087861 -0.887161 -0.333520 39 1 0 1.949673 -0.023510 -0.997849 40 7 0 -5.335111 4.537212 -0.274187 41 1 0 -4.466517 2.782547 -0.327375 42 1 0 2.261205 -1.749176 -0.981477 43 6 0 3.326234 -0.621333 0.544412 44 1 0 3.102872 0.198673 1.235284 45 1 0 3.510007 -1.509915 1.162022 46 6 0 4.573281 -0.289630 -0.236850 47 6 0 5.133489 -1.404252 -1.074057 48 1 0 6.127452 -1.189483 -1.465619 49 1 0 5.203517 -2.322206 -0.481124 50 1 0 4.483952 -1.627161 -1.927832 51 6 0 5.105520 0.939190 -0.140090 52 1 0 4.627734 1.656409 0.524542 53 6 0 6.316717 1.449204 -0.833348 54 1 0 6.119324 2.398304 -1.333500 55 1 0 6.728065 0.751371 -1.559197 56 17 0 7.644715 1.803176 0.349313 57 1 0 -6.316482 4.471033 -0.550285 58 1 0 -5.309776 5.044512 0.607181 59 1 0 -4.881934 5.129429 -0.965437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3335836 0.0734919 0.0650035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.9038278233 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 -0.000004 -0.000028 Rot= 1.000000 -0.000011 0.000006 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95046325 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12718622D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86039638D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180551 -0.001246006 -0.000003864 2 6 -0.000110862 0.000613239 0.000348030 3 6 0.000055607 0.000279199 0.000186620 4 6 0.000013941 -0.000085772 -0.000115140 5 6 0.000035177 0.000028094 -0.000394566 6 6 0.000325198 -0.000579058 -0.000256280 7 1 0.000011916 -0.000020493 -0.000038108 8 1 -0.000009117 0.000022961 0.000005722 9 1 -0.000014384 0.000040266 0.000006251 10 1 -0.000025228 0.000019581 0.000029933 11 1 -0.000018126 0.000000523 0.000033173 12 1 -0.000016613 0.000069206 0.000026602 13 6 -0.000314123 -0.001696123 -0.001197085 14 1 0.000790654 0.000109829 -0.000468848 15 1 -0.000183448 0.001030981 0.000365218 16 1 -0.000056230 -0.000800414 0.000708240 17 6 -0.000336077 -0.000028429 -0.000198676 18 1 -0.000054828 0.000149164 -0.000074712 19 1 0.000006407 -0.000094304 -0.000061013 20 1 0.000137819 0.000068763 0.000139373 21 6 0.000003776 0.000097874 0.000185265 22 1 -0.000005352 0.000093025 0.000098800 23 1 -0.000021962 0.000047102 -0.000112995 24 1 0.000072238 -0.000068832 0.000002657 25 6 -0.000094271 0.000621860 0.000385245 26 1 0.000007509 -0.000026954 -0.000027721 27 1 0.000003996 -0.000029488 -0.000013903 28 6 0.000042075 0.000357822 0.000180452 29 1 -0.000006743 -0.000040135 -0.000018097 30 1 0.000004360 -0.000035591 -0.000025974 31 6 0.000024030 0.000098043 0.000004746 32 1 -0.000022549 0.000014135 -0.000013809 33 6 -0.000045053 0.000176816 0.000077752 34 6 -0.000201513 0.000123935 0.000102835 35 1 0.000030869 -0.000036870 -0.000009806 36 1 0.000012252 -0.000028347 0.000017818 37 1 0.000033802 -0.000019448 -0.000010335 38 6 0.000014326 0.000026278 0.000003491 39 1 -0.000004219 -0.000008314 -0.000014320 40 7 -0.004570200 0.001283224 -0.001074530 41 1 -0.000193851 0.000462965 -0.000003063 42 1 0.000012772 -0.000009229 -0.000007121 43 6 0.000036055 -0.000056965 0.000001342 44 1 -0.000013498 0.000014701 -0.000011487 45 1 -0.000005044 0.000008871 0.000006508 46 6 0.000015579 -0.000020852 -0.000006448 47 6 -0.000027140 0.000008947 -0.000088718 48 1 -0.000000847 -0.000005599 0.000025424 49 1 0.000000137 0.000008117 0.000013110 50 1 0.000016117 -0.000005110 0.000009766 51 6 0.000026031 -0.000030456 0.000027175 52 1 -0.000008777 0.000010984 -0.000011395 53 6 -0.000003305 0.000003502 0.000005667 54 1 0.000005181 0.000000669 -0.000002759 55 1 0.000002366 -0.000001787 0.000001568 56 17 0.000057846 -0.000030655 -0.000062599 57 1 0.005217148 0.000507727 0.002053765 58 1 -0.000425775 -0.000770852 -0.001888035 59 1 -0.000406600 -0.000622316 0.001158859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217148 RMS 0.000644892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15960 NET REACTION COORDINATE UP TO THIS POINT = 7.50614 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.747719 1.236587 0.745609 2 6 0 -2.827698 -1.332122 -0.194245 3 6 0 -4.028602 -1.201083 -0.812772 4 6 0 -4.194974 -0.274409 -1.978947 5 6 0 -4.853783 1.053886 -1.561167 6 6 0 -3.956431 1.790009 -0.577601 7 1 0 -1.978473 -0.792811 -0.614524 8 1 0 -3.226789 -0.061497 -2.441742 9 1 0 -4.821727 -0.747530 -2.742858 10 1 0 -5.004598 1.684906 -2.440733 11 1 0 -5.846123 0.875920 -1.136428 12 1 0 -3.003845 2.069845 -1.037827 13 6 0 -2.482158 1.576664 1.444544 14 1 0 -1.605748 1.236331 0.877914 15 1 0 -2.410458 2.677791 1.473540 16 1 0 -2.440664 1.195888 2.468529 17 6 0 -4.868870 0.755841 1.579133 18 1 0 -4.555176 -0.072310 2.218482 19 1 0 -5.122489 1.577446 2.266679 20 1 0 -5.760414 0.483841 1.020624 21 6 0 -5.233810 -2.003915 -0.419418 22 1 0 -5.277826 -2.914072 -1.030029 23 1 0 -5.218068 -2.322017 0.624275 24 1 0 -6.165962 -1.463456 -0.607083 25 6 0 -2.507770 -2.307838 0.900181 26 1 0 -3.272639 -2.279135 1.686913 27 1 0 -2.576531 -3.322062 0.483860 28 6 0 -1.124460 -2.114766 1.542998 29 1 0 -1.108524 -1.176247 2.107193 30 1 0 -0.990601 -2.916625 2.279833 31 6 0 0.856024 -1.072312 0.498425 32 1 0 0.636924 -0.231884 1.160994 33 6 0 0.036354 -2.133640 0.575693 34 6 0 0.196690 -3.397747 -0.221589 35 1 0 -0.616117 -3.521572 -0.946593 36 1 0 1.133374 -3.430703 -0.776776 37 1 0 0.167241 -4.273047 0.436502 38 6 0 2.087951 -0.887141 -0.333551 39 1 0 1.949931 -0.023586 -0.998046 40 7 0 -5.336343 4.538818 -0.274546 41 1 0 -4.466305 2.782313 -0.327846 42 1 0 2.261183 -1.749290 -0.981385 43 6 0 3.326343 -0.621457 0.544395 44 1 0 3.102957 0.198628 1.235167 45 1 0 3.510038 -1.510002 1.162058 46 6 0 4.573351 -0.289723 -0.236904 47 6 0 5.133462 -1.404260 -1.074281 48 1 0 6.127424 -1.189502 -1.465693 49 1 0 5.203548 -2.322153 -0.481301 50 1 0 4.483980 -1.627237 -1.928016 51 6 0 5.105626 0.939072 -0.140010 52 1 0 4.627780 1.656325 0.524535 53 6 0 6.316756 1.449168 -0.833328 54 1 0 6.119336 2.398271 -1.333471 55 1 0 6.728077 0.751366 -1.559234 56 17 0 7.644834 1.803080 0.349254 57 1 0 -6.310161 4.471982 -0.540145 58 1 0 -5.311195 5.044476 0.603989 59 1 0 -4.883276 5.131621 -0.962399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3337377 0.0734905 0.0650079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.0735032974 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000009 0.000049 0.000075 Rot= 1.000000 -0.000035 -0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95060173 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12159133D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86164733D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256706 -0.000749217 -0.000876198 2 6 0.000065486 0.000645481 0.000420144 3 6 -0.000141319 0.000315545 0.000102801 4 6 0.000001079 -0.000037210 -0.000106203 5 6 0.000086298 0.000024157 -0.000283296 6 6 -0.000145486 -0.000075591 -0.000165844 7 1 -0.000016008 -0.000004264 0.000025649 8 1 -0.000001452 0.000007122 0.000000783 9 1 -0.000016992 -0.000008468 -0.000006279 10 1 -0.000007954 0.000018041 -0.000015155 11 1 -0.000017558 0.000001416 0.000022587 12 1 0.000043073 -0.000040446 -0.000007705 13 6 0.003201909 -0.001012362 0.000129732 14 1 -0.002928625 0.001402719 0.001974557 15 1 -0.000454700 -0.002849730 0.000551643 16 1 0.000380300 0.000786266 -0.002618350 17 6 0.000144487 0.000000292 -0.000265980 18 1 0.000052569 -0.000286082 0.000206929 19 1 -0.000064191 0.000308397 0.000201038 20 1 -0.000298748 -0.000072446 -0.000226278 21 6 0.000041764 0.000209464 0.000116563 22 1 0.000018168 0.000013169 0.000025708 23 1 -0.000015010 0.000021341 0.000041624 24 1 0.000052586 -0.000025276 0.000005200 25 6 -0.000131410 0.000568298 0.000368692 26 1 0.000029917 -0.000009828 -0.000040322 27 1 0.000016388 0.000074906 -0.000001260 28 6 0.000032235 0.000271668 0.000152486 29 1 0.000019754 -0.000009163 -0.000000189 30 1 -0.000005161 0.000007654 -0.000014550 31 6 -0.000000311 0.000103800 -0.000009127 32 1 -0.000006802 -0.000001326 -0.000012291 33 6 -0.000040065 0.000160758 0.000047960 34 6 -0.000164516 0.000104423 0.000137452 35 1 0.000005566 -0.000018372 -0.000005578 36 1 0.000023920 -0.000000835 0.000003741 37 1 0.000009540 -0.000002165 0.000006240 38 6 0.000014430 -0.000000707 -0.000011127 39 1 0.000002586 -0.000005756 -0.000008245 40 7 0.002409452 0.000205619 0.001016954 41 1 0.000047322 -0.000173343 -0.000044116 42 1 0.000005390 -0.000006821 -0.000000942 43 6 0.000017937 -0.000017055 -0.000009228 44 1 -0.000006637 0.000008594 -0.000002405 45 1 -0.000001912 0.000002763 0.000005612 46 6 0.000010863 -0.000015420 -0.000010906 47 6 -0.000018754 0.000007236 -0.000028960 48 1 0.000029586 0.000003774 -0.000000319 49 1 -0.000002048 -0.000013681 0.000014812 50 1 -0.000003740 0.000000082 -0.000011160 51 6 0.000018586 -0.000021206 0.000004954 52 1 -0.000005154 0.000004447 0.000002419 53 6 0.000005803 -0.000006942 -0.000002644 54 1 0.000001988 0.000000524 0.000003292 55 1 0.000000713 -0.000000313 0.000004346 56 17 0.000056802 -0.000028659 -0.000062222 57 1 -0.002802561 -0.000227898 -0.001264993 58 1 0.000295948 0.000383089 0.000887744 59 1 -0.000102036 0.000059536 -0.000369792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201909 RMS 0.000597236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15846 NET REACTION COORDINATE UP TO THIS POINT = 7.66460 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746648 1.230422 0.742350 2 6 0 -2.827875 -1.328058 -0.191648 3 6 0 -4.028713 -1.199371 -0.811936 4 6 0 -4.194785 -0.275172 -1.979892 5 6 0 -4.853395 1.053647 -1.563782 6 6 0 -3.956158 1.788596 -0.579415 7 1 0 -1.978665 -0.788759 -0.611762 8 1 0 -3.226523 -0.063257 -2.443041 9 1 0 -4.821512 -0.750055 -2.742830 10 1 0 -5.002321 1.684455 -2.443907 11 1 0 -5.846396 0.876392 -1.140358 12 1 0 -3.002905 2.066408 -1.039669 13 6 0 -2.479667 1.566617 1.441618 14 1 0 -1.608591 1.250329 0.870841 15 1 0 -2.423268 2.663476 1.495880 16 1 0 -2.428744 1.169304 2.453091 17 6 0 -4.869927 0.755445 1.577491 18 1 0 -4.564088 -0.084153 2.209065 19 1 0 -5.109975 1.576701 2.273712 20 1 0 -5.769588 0.499445 1.019444 21 6 0 -5.233212 -2.002854 -0.418384 22 1 0 -5.275379 -2.913876 -1.027407 23 1 0 -5.218459 -2.318828 0.626027 24 1 0 -6.165261 -1.463564 -0.607885 25 6 0 -2.508377 -2.303537 0.902923 26 1 0 -3.272428 -2.273460 1.690239 27 1 0 -2.579111 -3.317256 0.486714 28 6 0 -1.124187 -2.112465 1.544380 29 1 0 -1.106343 -1.173886 2.108581 30 1 0 -0.990816 -2.914221 2.281340 31 6 0 0.856159 -1.071551 0.498674 32 1 0 0.637706 -0.230991 1.161251 33 6 0 0.035979 -2.132441 0.576270 34 6 0 0.195073 -3.396653 -0.220910 35 1 0 -0.618813 -3.520138 -0.944879 36 1 0 1.131047 -3.429673 -0.777301 37 1 0 0.165910 -4.271744 0.437431 38 6 0 2.088035 -0.887005 -0.333443 39 1 0 1.950391 -0.023314 -0.997828 40 7 0 -5.336929 4.541107 -0.271553 41 1 0 -4.465217 2.779557 -0.329189 42 1 0 2.260823 -1.749242 -0.981251 43 6 0 3.326601 -0.621795 0.544439 44 1 0 3.103517 0.197968 1.235680 45 1 0 3.510363 -1.510670 1.161646 46 6 0 4.573466 -0.289862 -0.236995 47 6 0 5.133270 -1.404163 -1.074887 48 1 0 6.126898 -1.189094 -1.467234 49 1 0 5.203983 -2.322263 -0.482204 50 1 0 4.483087 -1.627060 -1.928234 51 6 0 5.105769 0.938899 -0.139879 52 1 0 4.628198 1.655852 0.525193 53 6 0 6.316725 1.449211 -0.833336 54 1 0 6.119075 2.398356 -1.333296 55 1 0 6.728006 0.751552 -1.559403 56 17 0 7.644899 1.803150 0.349105 57 1 0 -6.310946 4.474952 -0.551248 58 1 0 -5.321722 5.043717 0.610351 59 1 0 -4.879991 5.137620 -0.953008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3340057 0.0734902 0.0650182 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.4142990211 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 0.000001 0.000031 Rot= 1.000000 -0.000022 0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95077885 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11905902D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86488530D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050400 -0.001246536 -0.000514384 2 6 -0.000102510 0.000741490 0.000348200 3 6 0.000041965 0.000346434 0.000170699 4 6 -0.000010252 -0.000105683 -0.000168965 5 6 0.000071007 -0.000022449 -0.000438479 6 6 0.000204644 -0.000211331 -0.000265021 7 1 0.000004051 -0.000007295 -0.000029439 8 1 -0.000026841 0.000026712 0.000023144 9 1 -0.000001146 0.000033317 0.000031193 10 1 -0.000025900 0.000001616 0.000041260 11 1 -0.000023064 0.000012251 0.000037081 12 1 -0.000052620 0.000027853 -0.000010887 13 6 -0.001561294 -0.000696486 -0.000008368 14 1 0.001736037 -0.000250394 -0.001384767 15 1 -0.000245581 -0.000043092 0.000431861 16 1 0.000109489 -0.000658621 0.000783906 17 6 -0.000960794 -0.000044520 0.000200551 18 1 -0.000271430 0.000827163 -0.000481035 19 1 0.000132830 -0.000867616 -0.000559576 20 1 0.001129892 0.000285253 0.000664178 21 6 0.000178658 0.000289738 0.000312769 22 1 0.000010861 -0.000123879 -0.000040727 23 1 0.000010442 -0.000002450 -0.000010095 24 1 -0.000130048 0.000053739 -0.000055364 25 6 -0.000016858 0.000815673 0.000439351 26 1 -0.000039891 -0.000025556 0.000030822 27 1 -0.000014887 -0.000162447 -0.000066270 28 6 0.000059512 0.000404553 0.000216067 29 1 -0.000004050 -0.000074125 -0.000038823 30 1 -0.000002450 -0.000041536 -0.000024120 31 6 0.000028063 0.000111029 0.000003536 32 1 -0.000017393 -0.000001196 -0.000020940 33 6 -0.000071182 0.000201425 0.000093900 34 6 -0.000236769 0.000132360 0.000093846 35 1 0.000051347 -0.000039562 0.000005860 36 1 0.000014282 -0.000038921 0.000011868 37 1 0.000040312 -0.000027732 -0.000008463 38 6 0.000018894 0.000015983 -0.000003060 39 1 -0.000005197 -0.000010129 -0.000018810 40 7 -0.001029273 0.000123423 0.000705029 41 1 0.000008421 0.000076689 0.000061178 42 1 0.000015024 -0.000010901 -0.000012643 43 6 0.000037490 -0.000055549 0.000001398 44 1 -0.000018196 0.000013596 -0.000010011 45 1 -0.000007211 0.000013688 0.000001211 46 6 0.000020289 -0.000025605 -0.000016220 47 6 -0.000014981 -0.000008232 -0.000109832 48 1 -0.000022814 -0.000010194 0.000035955 49 1 -0.000001131 0.000023106 0.000004096 50 1 0.000033338 0.000003018 0.000033098 51 6 0.000023833 -0.000032586 0.000024258 52 1 -0.000008337 0.000011524 -0.000010357 53 6 0.000002790 -0.000002922 0.000003345 54 1 0.000004128 0.000003866 -0.000001639 55 1 0.000001038 0.000001477 0.000005216 56 17 0.000058626 -0.000030828 -0.000063653 57 1 0.000352785 -0.000036309 0.000127862 58 1 0.000055845 -0.000069166 -0.000128608 59 1 0.000415805 0.000386872 -0.000442183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736037 RMS 0.000344084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15823 NET REACTION COORDINATE UP TO THIS POINT = 7.82282 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746181 1.225954 0.740028 2 6 0 -2.828095 -1.324691 -0.189845 3 6 0 -4.028852 -1.197626 -0.811201 4 6 0 -4.194895 -0.275386 -1.980579 5 6 0 -4.853275 1.053676 -1.565331 6 6 0 -3.955503 1.787871 -0.580725 7 1 0 -1.978757 -0.786335 -0.610880 8 1 0 -3.226711 -0.063678 -2.443813 9 1 0 -4.821781 -0.751234 -2.742653 10 1 0 -5.002292 1.684428 -2.445350 11 1 0 -5.846208 0.877020 -1.141357 12 1 0 -3.002498 2.065098 -1.041465 13 6 0 -2.479904 1.559094 1.441359 14 1 0 -1.601243 1.278477 0.846407 15 1 0 -2.445498 2.657396 1.532235 16 1 0 -2.413819 1.128735 2.443756 17 6 0 -4.870255 0.755462 1.576573 18 1 0 -4.565179 -0.077327 2.210699 19 1 0 -5.114590 1.573882 2.267122 20 1 0 -5.762978 0.494624 1.020161 21 6 0 -5.232792 -2.001733 -0.417408 22 1 0 -5.272192 -2.914665 -1.024502 23 1 0 -5.218814 -2.315886 0.627369 24 1 0 -6.165872 -1.464591 -0.610008 25 6 0 -2.508670 -2.300423 0.904616 26 1 0 -3.272408 -2.270116 1.692401 27 1 0 -2.580862 -3.314334 0.487967 28 6 0 -1.123934 -2.111054 1.545237 29 1 0 -1.104917 -1.173035 2.109920 30 1 0 -0.991000 -2.913779 2.281287 31 6 0 0.856246 -1.071040 0.498588 32 1 0 0.637808 -0.230188 1.160782 33 6 0 0.035720 -2.131641 0.576579 34 6 0 0.194474 -3.396267 -0.220216 35 1 0 -0.619201 -3.520429 -0.944069 36 1 0 1.130319 -3.429699 -0.776634 37 1 0 0.165841 -4.271295 0.438216 38 6 0 2.088172 -0.887065 -0.333577 39 1 0 1.950705 -0.023595 -0.998300 40 7 0 -5.338057 4.542522 -0.270740 41 1 0 -4.465063 2.778062 -0.329287 42 1 0 2.260907 -1.749530 -0.981147 43 6 0 3.326693 -0.621833 0.544371 44 1 0 3.103458 0.198064 1.235419 45 1 0 3.510340 -1.510600 1.161728 46 6 0 4.573561 -0.289961 -0.237074 47 6 0 5.133318 -1.404249 -1.075005 48 1 0 6.126977 -1.189291 -1.466920 49 1 0 5.203860 -2.322236 -0.482310 50 1 0 4.483424 -1.627086 -1.928381 51 6 0 5.105894 0.938781 -0.139900 52 1 0 4.628250 1.655800 0.525061 53 6 0 6.316803 1.449124 -0.833424 54 1 0 6.119113 2.398286 -1.333353 55 1 0 6.728051 0.751479 -1.559506 56 17 0 7.645064 1.803059 0.348888 57 1 0 -6.310100 4.479204 -0.560782 58 1 0 -5.328351 5.040539 0.613588 59 1 0 -4.871495 5.142816 -0.945818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3341828 0.0734874 0.0650237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.6119809984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000026 -0.000028 0.000019 Rot= 1.000000 -0.000024 0.000001 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95088238 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12607391D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86721688D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425313 -0.001047293 -0.000083066 2 6 -0.000044247 0.000705422 0.000389130 3 6 -0.000058759 0.000356395 0.000142621 4 6 -0.000012703 -0.000056630 -0.000102855 5 6 0.000000719 -0.000000917 -0.000311887 6 6 -0.000034888 -0.000001119 -0.000172190 7 1 -0.000006146 0.000013298 0.000013683 8 1 0.000003275 0.000003033 -0.000014858 9 1 -0.000011818 -0.000004825 -0.000001504 10 1 -0.000004451 0.000020341 -0.000018755 11 1 -0.000012966 0.000000375 0.000008681 12 1 -0.000001457 0.000009330 0.000010859 13 6 0.003437494 -0.001837638 -0.000986068 14 1 -0.002998492 0.001326508 0.002399403 15 1 -0.000214001 -0.001704337 0.000442030 16 1 0.000030855 0.000700665 -0.002405523 17 6 0.001420713 -0.000061015 -0.000954710 18 1 0.000497807 -0.001311315 0.000868530 19 1 -0.000325210 0.001595630 0.000972677 20 1 -0.002048108 -0.000480898 -0.001228513 21 6 0.000031089 0.000146149 0.000020747 22 1 0.000010763 0.000095700 0.000056455 23 1 -0.000020492 0.000028617 0.000120717 24 1 0.000103403 -0.000051650 0.000018159 25 6 -0.000143653 0.000632928 0.000387094 26 1 0.000020312 0.000001706 -0.000027322 27 1 0.000018173 0.000087881 0.000010098 28 6 0.000053341 0.000253066 0.000166266 29 1 0.000023321 0.000001771 0.000009414 30 1 -0.000004155 0.000008965 -0.000011753 31 6 0.000007443 0.000110718 0.000001277 32 1 -0.000005748 -0.000006072 -0.000028651 33 6 -0.000039178 0.000149541 0.000048217 34 6 -0.000164419 0.000120383 0.000180503 35 1 -0.000046855 -0.000015991 -0.000041323 36 1 0.000070307 0.000000965 -0.000030562 37 1 0.000005150 -0.000011316 0.000036151 38 6 0.000014651 -0.000011957 -0.000026026 39 1 0.000002578 -0.000006020 -0.000007045 40 7 -0.000400455 0.001052182 -0.001001366 41 1 0.000092555 -0.000081114 -0.000031808 42 1 0.000004138 -0.000004034 0.000003658 43 6 0.000012260 -0.000017271 -0.000016703 44 1 -0.000003502 0.000006376 -0.000007394 45 1 -0.000001143 0.000003207 0.000005024 46 6 0.000009841 -0.000015938 -0.000008678 47 6 -0.000021991 0.000033348 -0.000006164 48 1 0.000064486 0.000011357 -0.000013057 49 1 -0.000001871 -0.000039307 0.000034312 50 1 -0.000029084 -0.000008026 -0.000043156 51 6 0.000017479 -0.000018702 0.000011552 52 1 -0.000001035 0.000001702 -0.000005081 53 6 0.000000498 0.000001653 0.000003315 54 1 0.000002752 -0.000002799 -0.000001178 55 1 0.000001576 -0.000002706 -0.000003070 56 17 0.000062736 -0.000029644 -0.000055853 57 1 0.001088359 0.000191298 0.000443041 58 1 -0.000215688 0.000003421 0.000025444 59 1 -0.000660873 -0.000845397 0.000817061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437494 RMS 0.000610525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16356 NET REACTION COORDINATE UP TO THIS POINT = 7.98638 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744214 1.217874 0.737323 2 6 0 -2.828356 -1.320394 -0.187367 3 6 0 -4.029041 -1.195607 -0.810294 4 6 0 -4.194921 -0.275821 -1.981355 5 6 0 -4.853087 1.053695 -1.567387 6 6 0 -3.955290 1.786747 -0.581795 7 1 0 -1.979002 -0.782404 -0.608745 8 1 0 -3.226794 -0.064866 -2.445085 9 1 0 -4.821965 -0.753226 -2.742360 10 1 0 -5.000953 1.684447 -2.447636 11 1 0 -5.846440 0.877473 -1.144258 12 1 0 -3.002244 2.063144 -1.042748 13 6 0 -2.477526 1.550295 1.437686 14 1 0 -1.600224 1.298020 0.841928 15 1 0 -2.460390 2.646149 1.557248 16 1 0 -2.405972 1.100678 2.427109 17 6 0 -4.871245 0.754070 1.574879 18 1 0 -4.575341 -0.089245 2.205741 19 1 0 -5.102130 1.578359 2.270668 20 1 0 -5.775527 0.509711 1.017962 21 6 0 -5.232150 -2.000616 -0.416294 22 1 0 -5.269148 -2.914726 -1.021439 23 1 0 -5.219451 -2.311897 0.629678 24 1 0 -6.165372 -1.465058 -0.611566 25 6 0 -2.509285 -2.296116 0.907106 26 1 0 -3.272398 -2.264997 1.695405 27 1 0 -2.583270 -3.309548 0.490107 28 6 0 -1.123641 -2.109103 1.546475 29 1 0 -1.102678 -1.171402 2.111690 30 1 0 -0.991307 -2.912306 2.282063 31 6 0 0.856326 -1.070363 0.498666 32 1 0 0.638177 -0.229181 1.160410 33 6 0 0.035362 -2.130586 0.577012 34 6 0 0.193202 -3.395424 -0.219533 35 1 0 -0.621329 -3.519762 -0.942624 36 1 0 1.128608 -3.428985 -0.776930 37 1 0 0.165102 -4.270142 0.439405 38 6 0 2.088238 -0.887057 -0.333611 39 1 0 1.951089 -0.023689 -0.998513 40 7 0 -5.338618 4.545136 -0.269102 41 1 0 -4.462517 2.775542 -0.329114 42 1 0 2.260713 -1.749758 -0.980907 43 6 0 3.326818 -0.622006 0.544317 44 1 0 3.103695 0.197871 1.235402 45 1 0 3.510456 -1.510809 1.161622 46 6 0 4.573625 -0.290049 -0.237178 47 6 0 5.133214 -1.404173 -1.075433 48 1 0 6.126977 -1.189238 -1.467382 49 1 0 5.203657 -2.322396 -0.482931 50 1 0 4.483186 -1.626751 -1.928918 51 6 0 5.105986 0.938664 -0.139800 52 1 0 4.628439 1.655554 0.525340 53 6 0 6.316778 1.449157 -0.833409 54 1 0 6.118967 2.398309 -1.333294 55 1 0 6.727986 0.751581 -1.559606 56 17 0 7.645118 1.803081 0.348816 57 1 0 -6.306752 4.479384 -0.561445 58 1 0 -5.338311 5.041760 0.617052 59 1 0 -4.871447 5.145632 -0.939552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3344459 0.0734878 0.0650331 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.9257483818 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000110 0.000041 0.000084 Rot= 1.000000 -0.000025 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95106488 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12436673D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87002905D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040577 -0.000965681 -0.001092057 2 6 -0.000010456 0.000832848 0.000450469 3 6 -0.000061283 0.000375765 0.000134657 4 6 -0.000040374 -0.000040622 -0.000174444 5 6 0.000052706 0.000077085 -0.000322456 6 6 0.000172912 -0.000558934 -0.000214037 7 1 -0.000000933 0.000005954 -0.000001778 8 1 -0.000012654 0.000004673 0.000011312 9 1 -0.000001592 0.000007798 0.000021473 10 1 -0.000003964 -0.000002300 -0.000003187 11 1 -0.000022022 0.000005477 0.000004808 12 1 0.000052753 -0.000029889 -0.000023294 13 6 -0.000394705 -0.000332254 0.000403057 14 1 0.000497281 0.000069116 -0.000555810 15 1 -0.000324695 -0.001465058 0.000276071 16 1 0.000358692 -0.000226383 0.000058306 17 6 -0.001328008 0.000072913 0.000068154 18 1 -0.000235177 0.000741864 -0.000460659 19 1 0.000165834 -0.000954829 -0.000566406 20 1 0.001475452 0.000244330 0.000774009 21 6 0.000091119 0.000267004 0.000316055 22 1 0.000021102 -0.000023617 0.000032790 23 1 -0.000005260 0.000029238 -0.000105667 24 1 0.000017004 -0.000020373 -0.000014121 25 6 -0.000061479 0.000771111 0.000409936 26 1 -0.000004383 0.000000837 0.000008140 27 1 -0.000011755 -0.000039889 -0.000020467 28 6 0.000052793 0.000340856 0.000198774 29 1 0.000014675 -0.000045494 -0.000018249 30 1 -0.000004120 -0.000012418 -0.000012248 31 6 0.000015648 0.000096824 -0.000038246 32 1 -0.000007363 0.000010740 0.000003017 33 6 -0.000060728 0.000179378 0.000069070 34 6 -0.000174153 0.000092477 0.000121460 35 1 0.000028480 -0.000017081 0.000015971 36 1 -0.000010805 -0.000015772 0.000011558 37 1 0.000017257 -0.000008299 -0.000006680 38 6 0.000020469 -0.000016482 -0.000023407 39 1 -0.000001925 -0.000004139 -0.000011416 40 7 0.000368621 0.000258162 0.002199723 41 1 -0.000143853 0.000194669 0.000096882 42 1 0.000007696 -0.000010474 -0.000008539 43 6 0.000016950 -0.000010932 -0.000017581 44 1 -0.000009751 0.000010329 0.000000857 45 1 -0.000001189 0.000001203 0.000002634 46 6 0.000014307 -0.000017521 -0.000016318 47 6 -0.000001899 -0.000015010 -0.000048303 48 1 0.000001240 -0.000002367 0.000011543 49 1 -0.000002328 0.000006303 0.000002298 50 1 0.000014259 0.000007546 0.000010517 51 6 0.000020749 -0.000023934 0.000001440 52 1 -0.000006957 0.000007949 0.000003365 53 6 0.000013074 -0.000014545 -0.000004369 54 1 0.000001144 0.000004861 0.000002287 55 1 0.000000521 0.000003089 0.000006432 56 17 0.000057874 -0.000030016 -0.000061781 57 1 -0.001290572 -0.000147978 -0.000683484 58 1 0.000321572 -0.000263389 -0.000693597 59 1 0.000382775 0.000595280 -0.000528465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199723 RMS 0.000367165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15749 NET REACTION COORDINATE UP TO THIS POINT = 8.14387 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744130 1.212631 0.734086 2 6 0 -2.828577 -1.315468 -0.184698 3 6 0 -4.029097 -1.193372 -0.809417 4 6 0 -4.195041 -0.276251 -1.982421 5 6 0 -4.852855 1.053820 -1.569870 6 6 0 -3.954467 1.784967 -0.583632 7 1 0 -1.979229 -0.777773 -0.606364 8 1 0 -3.226963 -0.066164 -2.446605 9 1 0 -4.822255 -0.755385 -2.742160 10 1 0 -4.999120 1.684399 -2.450559 11 1 0 -5.846777 0.878590 -1.147540 12 1 0 -3.001019 2.059907 -1.044736 13 6 0 -2.476804 1.539525 1.436763 14 1 0 -1.598838 1.315754 0.825030 15 1 0 -2.475853 2.629347 1.585017 16 1 0 -2.389431 1.065312 2.415358 17 6 0 -4.872380 0.753788 1.573039 18 1 0 -4.577962 -0.088387 2.202474 19 1 0 -5.102561 1.574673 2.268226 20 1 0 -5.772092 0.508820 1.017165 21 6 0 -5.231360 -1.999221 -0.415039 22 1 0 -5.265393 -2.915115 -1.017611 23 1 0 -5.219837 -2.307836 0.631410 24 1 0 -6.165022 -1.465983 -0.613531 25 6 0 -2.509802 -2.291325 0.909758 26 1 0 -3.272097 -2.258820 1.698889 27 1 0 -2.586303 -3.304622 0.492712 28 6 0 -1.123204 -2.107010 1.547766 29 1 0 -1.100032 -1.169813 2.113570 30 1 0 -0.991598 -2.910887 2.282737 31 6 0 0.856498 -1.069669 0.498613 32 1 0 0.638904 -0.228272 1.160308 33 6 0 0.035077 -2.129491 0.577483 34 6 0 0.191960 -3.394658 -0.218726 35 1 0 -0.623360 -3.519096 -0.940875 36 1 0 1.126661 -3.428482 -0.777163 37 1 0 0.164389 -4.269169 0.440446 38 6 0 2.088413 -0.887084 -0.333763 39 1 0 1.951570 -0.023780 -0.998824 40 7 0 -5.340119 4.546741 -0.266521 41 1 0 -4.463271 2.773306 -0.328499 42 1 0 2.260628 -1.750004 -0.980855 43 6 0 3.327016 -0.622177 0.544223 44 1 0 3.103945 0.197567 1.235505 45 1 0 3.510653 -1.511137 1.161340 46 6 0 4.573792 -0.290173 -0.237284 47 6 0 5.133232 -1.404188 -1.075792 48 1 0 6.126895 -1.189179 -1.467947 49 1 0 5.203735 -2.322550 -0.483556 50 1 0 4.483036 -1.626466 -1.929212 51 6 0 5.106176 0.938515 -0.139782 52 1 0 4.628749 1.655266 0.525628 53 6 0 6.316874 1.449124 -0.833473 54 1 0 6.118900 2.398336 -1.333195 55 1 0 6.728041 0.751666 -1.559787 56 17 0 7.645300 1.803048 0.348615 57 1 0 -6.308450 4.488587 -0.570334 58 1 0 -5.339809 5.041385 0.616564 59 1 0 -4.864425 5.148800 -0.932301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3347301 0.0734845 0.0650423 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.2957286298 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000042 -0.000054 -0.000013 Rot= 1.000000 -0.000016 0.000002 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95121021 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12535872D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87504225D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393571 -0.001451529 -0.000052702 2 6 -0.000145605 0.000801288 0.000351253 3 6 0.000061689 0.000383950 0.000184328 4 6 -0.000035300 -0.000092191 -0.000135240 5 6 -0.000001082 -0.000017191 -0.000431824 6 6 -0.000107457 0.000288579 -0.000087977 7 1 -0.000001403 0.000010841 -0.000003674 8 1 -0.000018840 0.000016290 0.000002384 9 1 -0.000008086 0.000021114 0.000014415 10 1 -0.000006353 0.000002042 0.000051706 11 1 0.000015114 0.000021316 0.000008367 12 1 -0.000073902 0.000059849 0.000027403 13 6 0.001495600 -0.002500816 -0.000979580 14 1 -0.001091807 0.000532535 0.000901263 15 1 -0.000131021 0.000306989 0.000630790 16 1 -0.000182410 0.000207724 -0.001140809 17 6 0.000754308 -0.000228270 -0.000381323 18 1 0.000170451 -0.000400405 0.000313308 19 1 -0.000185819 0.000576804 0.000317334 20 1 -0.001063037 -0.000176199 -0.000587043 21 6 0.000176833 0.000233587 0.000171220 22 1 0.000009177 -0.000038602 -0.000008862 23 1 -0.000001528 0.000004576 0.000100978 24 1 -0.000067576 0.000024311 -0.000029333 25 6 -0.000102952 0.000801054 0.000457452 26 1 0.000013088 -0.000002311 -0.000011338 27 1 -0.000004957 -0.000004632 -0.000003172 28 6 0.000069918 0.000333341 0.000204456 29 1 0.000012721 -0.000044713 -0.000017552 30 1 -0.000001945 -0.000019891 -0.000016537 31 6 0.000025926 0.000112004 0.000000675 32 1 -0.000008560 -0.000007070 -0.000027924 33 6 -0.000049547 0.000167014 0.000072671 34 6 -0.000226983 0.000124944 0.000124915 35 1 0.000011857 -0.000026785 -0.000003021 36 1 0.000028519 -0.000017686 -0.000006018 37 1 0.000024869 -0.000022048 0.000013886 38 6 0.000018982 -0.000003770 -0.000031059 39 1 -0.000000273 -0.000009652 -0.000012566 40 7 -0.000796434 -0.000173776 -0.002839095 41 1 0.000270034 -0.000257669 -0.000159747 42 1 0.000009448 -0.000005700 -0.000003680 43 6 0.000022058 -0.000038775 -0.000013044 44 1 -0.000009774 0.000005232 -0.000012731 45 1 -0.000005708 0.000013030 -0.000000167 46 6 0.000019057 -0.000019351 -0.000014311 47 6 -0.000008750 0.000011234 -0.000067392 48 1 0.000005902 -0.000003520 0.000018298 49 1 -0.000001802 -0.000001095 0.000013200 50 1 0.000009679 -0.000003346 0.000003746 51 6 0.000020441 -0.000021895 0.000018050 52 1 -0.000002241 0.000004004 -0.000011559 53 6 0.000002418 0.000002838 0.000001856 54 1 0.000004564 -0.000001305 -0.000001643 55 1 0.000001809 -0.000001783 -0.000000086 56 17 0.000063337 -0.000031466 -0.000056540 57 1 0.001179076 0.000083251 0.000664012 58 1 -0.000367187 0.001014108 0.002309660 59 1 -0.000182108 -0.000540407 0.000169923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839095 RMS 0.000470086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16299 NET REACTION COORDINATE UP TO THIS POINT = 8.30687 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.742326 1.205178 0.731323 2 6 0 -2.828948 -1.310975 -0.182313 3 6 0 -4.029356 -1.191108 -0.808446 4 6 0 -4.195374 -0.276375 -1.983053 5 6 0 -4.852868 1.054130 -1.571578 6 6 0 -3.954380 1.784657 -0.584598 7 1 0 -1.979534 -0.774031 -0.604770 8 1 0 -3.227490 -0.066684 -2.447691 9 1 0 -4.822943 -0.756724 -2.741648 10 1 0 -4.998663 1.684695 -2.452200 11 1 0 -5.846935 0.879564 -1.149359 12 1 0 -3.000801 2.058437 -1.045909 13 6 0 -2.475404 1.530981 1.434285 14 1 0 -1.597983 1.337613 0.817787 15 1 0 -2.492637 2.621074 1.618954 16 1 0 -2.383213 1.033435 2.399280 17 6 0 -4.872466 0.751811 1.571551 18 1 0 -4.582479 -0.089086 2.204688 19 1 0 -5.101961 1.576644 2.262707 20 1 0 -5.774533 0.509648 1.015441 21 6 0 -5.230750 -1.997943 -0.413777 22 1 0 -5.262170 -2.915249 -1.014549 23 1 0 -5.220104 -2.304388 0.633421 24 1 0 -6.165208 -1.466795 -0.615013 25 6 0 -2.510325 -2.287089 0.912007 26 1 0 -3.272019 -2.254313 1.701626 27 1 0 -2.588530 -3.300065 0.494304 28 6 0 -1.122868 -2.105406 1.548849 29 1 0 -1.097674 -1.169000 2.115613 30 1 0 -0.991948 -2.910430 2.282716 31 6 0 0.856556 -1.069127 0.498498 32 1 0 0.639043 -0.227325 1.159583 33 6 0 0.034749 -2.128620 0.577813 34 6 0 0.191069 -3.394189 -0.217938 35 1 0 -0.624524 -3.519536 -0.939531 36 1 0 1.125442 -3.428202 -0.776954 37 1 0 0.164507 -4.268461 0.441668 38 6 0 2.088491 -0.887205 -0.333971 39 1 0 1.951872 -0.024200 -0.999456 40 7 0 -5.339966 4.549401 -0.266587 41 1 0 -4.458550 2.772491 -0.330806 42 1 0 2.260672 -1.750443 -0.980669 43 6 0 3.327024 -0.622199 0.544084 44 1 0 3.103806 0.197723 1.235083 45 1 0 3.510569 -1.510982 1.161426 46 6 0 4.573818 -0.290231 -0.237396 47 6 0 5.133226 -1.404202 -1.075966 48 1 0 6.127058 -1.189351 -1.467634 49 1 0 5.203448 -2.322559 -0.483719 50 1 0 4.483324 -1.626389 -1.929554 51 6 0 5.106231 0.938435 -0.139785 52 1 0 4.628747 1.655230 0.525509 53 6 0 6.316878 1.449093 -0.833529 54 1 0 6.118890 2.398297 -1.333253 55 1 0 6.728023 0.751643 -1.559873 56 17 0 7.645375 1.803001 0.348463 57 1 0 -6.302629 4.480774 -0.575309 58 1 0 -5.360696 5.038548 0.630072 59 1 0 -4.862229 5.157656 -0.923928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3349626 0.0734847 0.0650508 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.5635903393 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000127 -0.000015 0.000143 Rot= 1.000000 -0.000040 -0.000003 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95130700 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12862035D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87630473D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054611 -0.000674694 -0.000642195 2 6 0.000017414 0.000886028 0.000500192 3 6 -0.000124572 0.000419697 0.000123948 4 6 -0.000071457 0.000010571 -0.000144671 5 6 0.000045644 0.000132186 -0.000273184 6 6 0.000398680 -0.000700767 -0.000432153 7 1 -0.000001162 0.000012742 0.000005463 8 1 0.000003080 -0.000004082 -0.000006409 9 1 -0.000006386 -0.000014892 0.000006101 10 1 -0.000000461 0.000004327 -0.000043669 11 1 -0.000022290 -0.000003245 -0.000004747 12 1 0.000046052 -0.000096702 -0.000042186 13 6 -0.000598466 0.001097631 0.000844995 14 1 0.000584330 0.000211635 -0.000307347 15 1 -0.000156564 -0.003112284 -0.000338343 16 1 0.000393110 -0.000183530 -0.000258393 17 6 -0.000086032 -0.000221791 -0.000702233 18 1 0.000118000 -0.000400055 0.000228564 19 1 -0.000019858 0.000460410 0.000250245 20 1 -0.000176902 -0.000140827 -0.000163610 21 6 0.000097059 0.000237641 0.000196247 22 1 0.000028772 0.000007895 0.000021093 23 1 -0.000007077 0.000031080 0.000023275 24 1 0.000054861 -0.000021215 -0.000003632 25 6 -0.000084042 0.000790860 0.000405714 26 1 -0.000006903 0.000028312 0.000014621 27 1 -0.000012816 0.000026005 -0.000000849 28 6 0.000075111 0.000280998 0.000187024 29 1 0.000019335 -0.000018317 0.000008357 30 1 -0.000008811 0.000007849 -0.000010790 31 6 0.000013438 0.000089127 -0.000049265 32 1 -0.000001764 0.000010606 0.000002748 33 6 -0.000048567 0.000146899 0.000046059 34 6 -0.000137467 0.000076774 0.000169965 35 1 -0.000033562 -0.000005210 -0.000013066 36 1 0.000015972 0.000002652 -0.000013573 37 1 0.000000885 0.000004742 0.000012267 38 6 0.000022246 -0.000032176 -0.000045267 39 1 -0.000000181 -0.000002178 -0.000004115 40 7 0.000544614 0.002376354 0.006283622 41 1 -0.000284446 0.000294475 0.000271384 42 1 -0.000000074 -0.000005767 0.000001786 43 6 0.000006767 0.000002291 -0.000033227 44 1 -0.000002885 0.000007985 0.000001646 45 1 0.000000758 -0.000003772 0.000006082 46 6 0.000011927 -0.000010634 -0.000016812 47 6 0.000005638 0.000004547 -0.000002417 48 1 0.000033163 0.000006036 -0.000007253 49 1 -0.000003551 -0.000019806 0.000013977 50 1 -0.000014914 0.000000299 -0.000025293 51 6 0.000018743 -0.000016456 -0.000004928 52 1 -0.000003955 0.000003647 0.000003883 53 6 0.000014763 -0.000009856 -0.000004468 54 1 -0.000001213 0.000000838 -0.000000138 55 1 -0.000000778 0.000000148 0.000001160 56 17 0.000063334 -0.000030786 -0.000052728 57 1 -0.001341888 -0.000010834 -0.001045224 58 1 0.000795655 -0.002287522 -0.005295139 59 1 -0.000224918 0.000354110 0.000356909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006283622 RMS 0.000755256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16165 NET REACTION COORDINATE UP TO THIS POINT = 8.46852 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741597 1.200016 0.728968 2 6 0 -2.829028 -1.307117 -0.180404 3 6 0 -4.029369 -1.189399 -0.807900 4 6 0 -4.195457 -0.276756 -1.983928 5 6 0 -4.852423 1.054307 -1.573517 6 6 0 -3.953298 1.783046 -0.585983 7 1 0 -1.979842 -0.769615 -0.602507 8 1 0 -3.227700 -0.068090 -2.449358 9 1 0 -4.823341 -0.758781 -2.741243 10 1 0 -4.996651 1.684614 -2.454746 11 1 0 -5.847113 0.880562 -1.152463 12 1 0 -2.999629 2.055312 -1.047941 13 6 0 -2.475540 1.524273 1.433471 14 1 0 -1.592600 1.363803 0.804351 15 1 0 -2.509300 2.602316 1.643640 16 1 0 -2.368744 1.000713 2.385871 17 6 0 -4.873747 0.751131 1.569546 18 1 0 -4.591171 -0.097160 2.200062 19 1 0 -5.093201 1.579790 2.263398 20 1 0 -5.781744 0.520070 1.013184 21 6 0 -5.229979 -1.996959 -0.412851 22 1 0 -5.257879 -2.916546 -1.010502 23 1 0 -5.220867 -2.299306 0.635833 24 1 0 -6.164759 -1.467958 -0.618020 25 6 0 -2.510776 -2.283099 0.914174 26 1 0 -3.271589 -2.247513 1.705002 27 1 0 -2.592127 -3.295982 0.497121 28 6 0 -1.122438 -2.103874 1.549799 29 1 0 -1.095080 -1.168009 2.117406 30 1 0 -0.992351 -2.909402 2.283183 31 6 0 0.856728 -1.068603 0.498440 32 1 0 0.639689 -0.226456 1.159353 33 6 0 0.034615 -2.127828 0.578172 34 6 0 0.190126 -3.393653 -0.217210 35 1 0 -0.626938 -3.519102 -0.937445 36 1 0 1.123654 -3.427691 -0.777684 37 1 0 0.164184 -4.267392 0.443098 38 6 0 2.088677 -0.887318 -0.334097 39 1 0 1.952348 -0.024491 -0.999871 40 7 0 -5.342151 4.550164 -0.262888 41 1 0 -4.458581 2.770123 -0.329026 42 1 0 2.260618 -1.750888 -0.980395 43 6 0 3.327203 -0.622284 0.543991 44 1 0 3.104045 0.197673 1.234977 45 1 0 3.510727 -1.511069 1.161380 46 6 0 4.574008 -0.290366 -0.237482 47 6 0 5.133319 -1.404322 -1.076147 48 1 0 6.127295 -1.189599 -1.467739 49 1 0 5.203149 -2.322936 -0.484176 50 1 0 4.483419 -1.626075 -1.929998 51 6 0 5.106442 0.938286 -0.139844 52 1 0 4.629041 1.655003 0.525603 53 6 0 6.317046 1.448960 -0.833646 54 1 0 6.118929 2.398127 -1.333395 55 1 0 6.728122 0.751508 -1.560030 56 17 0 7.645571 1.802941 0.348291 57 1 0 -6.305917 4.490288 -0.583332 58 1 0 -5.352740 5.040949 0.616652 59 1 0 -4.860117 5.157923 -0.917737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3351943 0.0734806 0.0650565 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.8267160606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 0.000025 -0.000077 Rot= 1.000000 0.000008 0.000006 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95138599 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12974442D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88088654D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097024 -0.001472324 -0.000912122 2 6 -0.000065487 0.000963988 0.000467006 3 6 0.000041971 0.000434326 0.000187068 4 6 -0.000077747 -0.000073313 -0.000179234 5 6 0.000028960 0.000070856 -0.000473221 6 6 -0.000034006 -0.000122035 -0.000182753 7 1 0.000015534 -0.000016817 -0.000015686 8 1 -0.000019938 0.000012734 0.000019026 9 1 -0.000008519 0.000044570 0.000008362 10 1 0.000009432 -0.000000451 0.000065930 11 1 -0.000001227 0.000015150 0.000030217 12 1 -0.000027907 0.000023402 0.000064705 13 6 0.003327701 -0.004034305 -0.001329039 14 1 -0.002909736 0.000325201 0.002063862 15 1 -0.000286666 0.001114712 0.000927435 16 1 0.000086545 0.000846399 -0.001603632 17 6 -0.001330469 -0.000125686 0.000052465 18 1 -0.000188261 0.000957353 -0.000553786 19 1 0.000051127 -0.001035550 -0.000480799 20 1 0.001344680 0.000194015 0.000714357 21 6 0.000133267 0.000191198 0.000334977 22 1 -0.000015832 0.000047824 0.000092073 23 1 -0.000023575 0.000028707 -0.000162565 24 1 0.000045939 -0.000060973 -0.000013141 25 6 -0.000235200 0.001013564 0.000604323 26 1 0.000097596 -0.000048385 -0.000126583 27 1 -0.000007525 -0.000030666 0.000020530 28 6 0.000101704 0.000325456 0.000215455 29 1 -0.000007555 -0.000064589 -0.000052409 30 1 0.000011203 -0.000040583 -0.000012388 31 6 0.000021940 0.000130200 -0.000005290 32 1 -0.000012551 -0.000041071 -0.000032511 33 6 -0.000022272 0.000185116 0.000063969 34 6 -0.000297725 0.000112863 0.000099284 35 1 0.000089079 -0.000026170 0.000045165 36 1 -0.000012200 -0.000028560 0.000003316 37 1 0.000039130 -0.000030370 -0.000022438 38 6 0.000021410 -0.000029795 -0.000041948 39 1 -0.000002727 -0.000005979 -0.000008858 40 7 -0.001233066 -0.002078881 -0.006833632 41 1 0.000065481 -0.000086478 -0.000048325 42 1 0.000014528 -0.000005971 -0.000010889 43 6 0.000015111 -0.000019388 -0.000024951 44 1 -0.000009685 0.000004530 -0.000004855 45 1 -0.000002722 0.000008713 -0.000001825 46 6 0.000018381 -0.000020696 -0.000016688 47 6 -0.000005700 -0.000010989 -0.000081036 48 1 -0.000010464 -0.000007514 0.000021810 49 1 -0.000000053 0.000011628 0.000002765 50 1 0.000026786 0.000008224 0.000029220 51 6 0.000021740 -0.000021127 0.000006417 52 1 -0.000003390 0.000006467 -0.000004704 53 6 0.000007706 -0.000007885 -0.000004356 54 1 0.000006294 0.000003567 0.000002424 55 1 0.000004826 0.000000577 0.000005071 56 17 0.000058980 -0.000032007 -0.000061136 57 1 0.001825790 0.000216475 0.001363473 58 1 -0.001051880 0.002772016 0.006444354 59 1 0.000274223 -0.000491273 -0.000654260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006833632 RMS 0.000979422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15607 NET REACTION COORDINATE UP TO THIS POINT = 8.62459 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741531 1.195850 0.726674 2 6 0 -2.829188 -1.303161 -0.178273 3 6 0 -4.029417 -1.187669 -0.807067 4 6 0 -4.195819 -0.277041 -1.984424 5 6 0 -4.852395 1.054583 -1.575166 6 6 0 -3.953063 1.781713 -0.586789 7 1 0 -1.980078 -0.765281 -0.600065 8 1 0 -3.228245 -0.069367 -2.450670 9 1 0 -4.824103 -0.760384 -2.740542 10 1 0 -4.994100 1.684803 -2.456914 11 1 0 -5.847948 0.882064 -1.155646 12 1 0 -2.999231 2.052684 -1.048896 13 6 0 -2.473148 1.514807 1.431456 14 1 0 -1.600601 1.376745 0.798567 15 1 0 -2.523144 2.590754 1.675991 16 1 0 -2.354589 0.971396 2.369679 17 6 0 -4.874742 0.750568 1.568330 18 1 0 -4.592371 -0.096946 2.195616 19 1 0 -5.094361 1.573731 2.263687 20 1 0 -5.777777 0.518768 1.012181 21 6 0 -5.229223 -1.996125 -0.411678 22 1 0 -5.253254 -2.918413 -1.005273 23 1 0 -5.222058 -2.294103 0.638064 24 1 0 -6.164460 -1.470039 -0.621758 25 6 0 -2.511467 -2.278988 0.916631 26 1 0 -3.270918 -2.240121 1.708619 27 1 0 -2.596760 -3.292188 0.501009 28 6 0 -1.121955 -2.102691 1.550673 29 1 0 -1.092305 -1.167391 2.118943 30 1 0 -0.992509 -2.908798 2.283531 31 6 0 0.856846 -1.068207 0.498407 32 1 0 0.640215 -0.226004 1.159244 33 6 0 0.034462 -2.127175 0.578373 34 6 0 0.188894 -3.393106 -0.216912 35 1 0 -0.629813 -3.518879 -0.935140 36 1 0 1.121085 -3.427097 -0.779594 37 1 0 0.164519 -4.266661 0.443707 38 6 0 2.088724 -0.887334 -0.334265 39 1 0 1.952643 -0.024521 -1.000104 40 7 0 -5.341531 4.552457 -0.263951 41 1 0 -4.458682 2.768070 -0.327028 42 1 0 2.260551 -1.751045 -0.980426 43 6 0 3.327291 -0.622450 0.543853 44 1 0 3.104251 0.197267 1.235158 45 1 0 3.510958 -1.511458 1.160907 46 6 0 4.574025 -0.290339 -0.237631 47 6 0 5.133203 -1.404091 -1.076680 48 1 0 6.127080 -1.189333 -1.468474 49 1 0 5.203138 -2.322939 -0.485106 50 1 0 4.483160 -1.625491 -1.930459 51 6 0 5.106457 0.938294 -0.139762 52 1 0 4.629263 1.654799 0.526051 53 6 0 6.316955 1.449147 -0.833616 54 1 0 6.118764 2.398368 -1.333225 55 1 0 6.728069 0.751825 -1.560124 56 17 0 7.645528 1.803052 0.348264 57 1 0 -6.300433 4.495745 -0.586112 58 1 0 -5.370845 5.038925 0.631580 59 1 0 -4.851753 5.161663 -0.911885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3353904 0.0734822 0.0650658 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.1376138950 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000061 -0.000069 0.000168 Rot= 1.000000 -0.000052 -0.000008 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95155482 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13165801D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88449577D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552943 -0.001541773 0.000028983 2 6 -0.000109055 0.000969695 0.000445477 3 6 0.000088232 0.000442905 0.000192326 4 6 -0.000066206 -0.000115877 -0.000168525 5 6 0.000008796 0.000092161 -0.000598519 6 6 -0.000124724 0.000133124 -0.000197499 7 1 0.000008585 -0.000054899 -0.000048988 8 1 -0.000027818 0.000050503 0.000034766 9 1 -0.000019267 0.000060456 0.000006493 10 1 -0.000045322 0.000000891 0.000116355 11 1 0.000013268 0.000008618 0.000044188 12 1 -0.000040052 0.000165528 0.000056649 13 6 -0.002126649 0.000079638 0.001823913 14 1 0.001998607 0.000238657 -0.001291373 15 1 0.000287354 -0.002142572 -0.000287584 16 1 -0.000261406 0.000238325 -0.000745463 17 6 0.000891595 -0.000285070 -0.000558992 18 1 0.000201541 -0.000467787 0.000390706 19 1 -0.000252298 0.000575027 0.000343631 20 1 -0.001140384 -0.000189887 -0.000563699 21 6 0.000196369 0.000190417 0.000242188 22 1 -0.000025056 0.000035507 0.000055511 23 1 -0.000034795 0.000006365 -0.000020598 24 1 0.000016176 -0.000053946 -0.000004524 25 6 -0.000234539 0.001082614 0.000686155 26 1 0.000061178 -0.000080550 -0.000103165 27 1 0.000030486 0.000023390 0.000006352 28 6 0.000117413 0.000338986 0.000221690 29 1 -0.000024312 -0.000066405 -0.000032376 30 1 0.000007380 -0.000055232 -0.000033085 31 6 0.000049209 0.000099263 -0.000037697 32 1 -0.000024372 -0.000006848 -0.000011302 33 6 -0.000040637 0.000152920 0.000059512 34 6 -0.000310031 0.000105067 0.000097296 35 1 0.000065538 -0.000048519 0.000008216 36 1 -0.000002162 -0.000020479 0.000011466 37 1 0.000052594 -0.000031914 -0.000025744 38 6 0.000039924 -0.000024054 -0.000043881 39 1 -0.000010946 -0.000007897 -0.000008823 40 7 0.000658647 0.002122569 0.004600911 41 1 0.000255217 -0.000153765 -0.000284214 42 1 0.000009142 -0.000000779 -0.000006613 43 6 0.000036315 -0.000051143 -0.000019813 44 1 -0.000019236 0.000006475 -0.000013273 45 1 -0.000012591 0.000017645 -0.000000185 46 6 0.000029597 -0.000022803 -0.000024028 47 6 -0.000004231 0.000002670 -0.000082949 48 1 -0.000000612 0.000003382 0.000026925 49 1 -0.000005172 0.000012085 0.000016893 50 1 0.000008289 -0.000003203 0.000006175 51 6 0.000031192 -0.000028940 0.000009570 52 1 -0.000012844 0.000011299 -0.000010382 53 6 0.000019560 -0.000015227 -0.000008880 54 1 0.000001084 0.000005159 0.000001726 55 1 -0.000004351 0.000004040 0.000009794 56 17 0.000064345 -0.000030315 -0.000056014 57 1 -0.001527401 -0.000292596 -0.001077354 58 1 0.000822056 -0.001598972 -0.003537514 59 1 -0.000116164 0.000116069 0.000359190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600911 RMS 0.000652751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15203 NET REACTION COORDINATE UP TO THIS POINT = 8.77662 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739552 1.187261 0.723699 2 6 0 -2.829431 -1.297796 -0.175696 3 6 0 -4.029447 -1.185080 -0.806307 4 6 0 -4.196053 -0.277268 -1.985746 5 6 0 -4.852081 1.055021 -1.577835 6 6 0 -3.952827 1.781430 -0.588384 7 1 0 -1.979992 -0.761652 -0.599141 8 1 0 -3.228652 -0.069825 -2.452201 9 1 0 -4.824835 -0.761613 -2.740693 10 1 0 -4.993812 1.685491 -2.459015 11 1 0 -5.847570 0.883199 -1.157976 12 1 0 -2.998779 2.052594 -1.049759 13 6 0 -2.474271 1.506787 1.431017 14 1 0 -1.592393 1.400450 0.790340 15 1 0 -2.535227 2.571905 1.699957 16 1 0 -2.350099 0.945821 2.354624 17 6 0 -4.875060 0.747464 1.565762 18 1 0 -4.597634 -0.100968 2.195308 19 1 0 -5.092812 1.573673 2.259471 20 1 0 -5.782301 0.520756 1.009640 21 6 0 -5.228223 -1.994714 -0.410290 22 1 0 -5.249465 -2.918741 -1.000924 23 1 0 -5.222624 -2.289730 0.640106 24 1 0 -6.164233 -1.471578 -0.623731 25 6 0 -2.512173 -2.273245 0.919621 26 1 0 -3.270836 -2.234417 1.711687 27 1 0 -2.599387 -3.285948 0.503622 28 6 0 -1.121463 -2.100690 1.552147 29 1 0 -1.089240 -1.166653 2.122022 30 1 0 -0.992849 -2.908752 2.283134 31 6 0 0.857018 -1.067658 0.498195 32 1 0 0.640493 -0.225167 1.158611 33 6 0 0.034096 -2.126205 0.578796 34 6 0 0.187749 -3.392640 -0.215913 35 1 0 -0.631601 -3.520032 -0.932847 36 1 0 1.118971 -3.426288 -0.780187 37 1 0 0.165769 -4.266094 0.444998 38 6 0 2.088957 -0.887504 -0.334523 39 1 0 1.953006 -0.024963 -1.000740 40 7 0 -5.343131 4.554427 -0.261088 41 1 0 -4.455651 2.766160 -0.330979 42 1 0 2.260712 -1.751497 -0.980327 43 6 0 3.327410 -0.622467 0.543708 44 1 0 3.104101 0.197449 1.234659 45 1 0 3.510864 -1.511264 1.161046 46 6 0 4.574215 -0.290508 -0.237707 47 6 0 5.133321 -1.404311 -1.076680 48 1 0 6.127349 -1.189626 -1.467986 49 1 0 5.202883 -2.323090 -0.485032 50 1 0 4.483532 -1.625535 -1.930653 51 6 0 5.106695 0.938103 -0.139903 52 1 0 4.629354 1.654760 0.525649 53 6 0 6.317179 1.448904 -0.833830 54 1 0 6.118901 2.398143 -1.333401 55 1 0 6.728233 0.751588 -1.560329 56 17 0 7.645801 1.802916 0.347920 57 1 0 -6.301036 4.497510 -0.595162 58 1 0 -5.372852 5.036588 0.630572 59 1 0 -4.847859 5.166062 -0.903306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3356636 0.0734778 0.0650736 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.4501021912 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000006 -0.000012 -0.000016 Rot= 1.000000 -0.000009 0.000004 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95169858 A.U. after 12 cycles NFock= 12 Conv=0.85D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13405295D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88646485D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261286 -0.000586945 -0.001161028 2 6 0.000061050 0.001097961 0.000482863 3 6 -0.000180690 0.000468616 0.000091206 4 6 -0.000084997 0.000023601 -0.000145175 5 6 0.000160659 0.000076276 -0.000205710 6 6 0.000435353 -0.000993176 -0.000225291 7 1 -0.000032796 -0.000023336 0.000027261 8 1 0.000022987 -0.000005753 -0.000014195 9 1 0.000003944 -0.000029127 0.000007938 10 1 -0.000003792 0.000028385 -0.000102667 11 1 -0.000045359 -0.000013872 0.000027859 12 1 0.000055927 -0.000080186 -0.000066518 13 6 0.002938341 -0.001683711 -0.003168340 14 1 -0.002710237 0.000000683 0.002014219 15 1 -0.000402977 0.000545998 0.000381051 16 1 0.000512422 -0.000800599 0.000877765 17 6 -0.000518047 -0.000605042 -0.000577289 18 1 -0.000011440 -0.000084147 0.000073192 19 1 0.000034927 0.000173340 0.000031565 20 1 0.000368248 -0.000078942 0.000111561 21 6 0.000172036 0.000335683 0.000234649 22 1 0.000048046 -0.000071719 -0.000054445 23 1 0.000012888 0.000006022 0.000096310 24 1 0.000002785 0.000017354 -0.000023563 25 6 0.000022835 0.001025696 0.000456128 26 1 -0.000124277 0.000034109 0.000135328 27 1 -0.000001370 -0.000101765 -0.000076910 28 6 0.000108168 0.000252612 0.000222049 29 1 0.000022613 -0.000035124 0.000003307 30 1 -0.000028535 0.000029837 -0.000030041 31 6 0.000008549 0.000049363 -0.000044357 32 1 0.000000093 0.000014800 0.000000538 33 6 -0.000058358 0.000157782 0.000033397 34 6 -0.000153794 0.000054416 0.000143723 35 1 -0.000061805 -0.000017628 -0.000033877 36 1 0.000022016 0.000004145 -0.000002826 37 1 0.000013942 0.000018304 0.000004256 38 6 0.000012953 -0.000033233 -0.000062500 39 1 0.000001125 -0.000002623 -0.000004936 40 7 -0.000505120 0.000374729 -0.001091043 41 1 -0.000315048 0.000459129 0.000371793 42 1 0.000004545 -0.000008234 -0.000001389 43 6 0.000005433 -0.000013821 -0.000045989 44 1 -0.000002564 0.000014893 0.000002055 45 1 0.000001969 -0.000005073 0.000012383 46 6 0.000010359 -0.000010808 -0.000019345 47 6 -0.000000990 0.000022096 -0.000044720 48 1 0.000028330 -0.000005194 0.000001794 49 1 0.000000557 -0.000020273 0.000017662 50 1 -0.000001538 -0.000006419 -0.000009941 51 6 0.000019358 -0.000016861 0.000001754 52 1 -0.000002205 0.000004226 -0.000001990 53 6 0.000003964 0.000012704 0.000004354 54 1 0.000003623 -0.000007198 -0.000002733 55 1 0.000004379 -0.000007693 -0.000006013 56 17 0.000068072 -0.000034121 -0.000049543 57 1 0.000866339 0.000172114 0.000487217 58 1 -0.000260863 0.000291521 0.000634534 59 1 -0.000290744 -0.000383771 0.000282666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168340 RMS 0.000514589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15643 NET REACTION COORDINATE UP TO THIS POINT = 8.93305 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739589 1.182456 0.720290 2 6 0 -2.829738 -1.291754 -0.172793 3 6 0 -4.029641 -1.182287 -0.805283 4 6 0 -4.196472 -0.277245 -1.986648 5 6 0 -4.851982 1.055441 -1.579643 6 6 0 -3.951835 1.779300 -0.589886 7 1 0 -1.980251 -0.756518 -0.597067 8 1 0 -3.229175 -0.070614 -2.453820 9 1 0 -4.825523 -0.763362 -2.740273 10 1 0 -4.993116 1.685793 -2.461205 11 1 0 -5.847573 0.884133 -1.159800 12 1 0 -2.998037 2.050566 -1.051552 13 6 0 -2.472085 1.496762 1.428601 14 1 0 -1.603704 1.407137 0.786393 15 1 0 -2.545753 2.557441 1.729499 16 1 0 -2.336204 0.908748 2.342610 17 6 0 -4.876192 0.744985 1.563342 18 1 0 -4.602451 -0.101930 2.196383 19 1 0 -5.093082 1.575278 2.252712 20 1 0 -5.782209 0.517654 1.007303 21 6 0 -5.227178 -1.993231 -0.408789 22 1 0 -5.243266 -2.920442 -0.995318 23 1 0 -5.223620 -2.283087 0.643369 24 1 0 -6.164076 -1.473695 -0.627858 25 6 0 -2.512783 -2.267525 0.922466 26 1 0 -3.270721 -2.227320 1.715632 27 1 0 -2.602786 -3.279734 0.505620 28 6 0 -1.120848 -2.099159 1.553434 29 1 0 -1.085286 -1.166622 2.125609 30 1 0 -0.993530 -2.908995 2.282587 31 6 0 0.857097 -1.067223 0.497934 32 1 0 0.640945 -0.224279 1.157859 33 6 0 0.033741 -2.125378 0.578974 34 6 0 0.186727 -3.392212 -0.215253 35 1 0 -0.633931 -3.521154 -0.930527 36 1 0 1.116985 -3.425318 -0.781022 37 1 0 0.166987 -4.265060 0.446486 38 6 0 2.089052 -0.887759 -0.334894 39 1 0 1.953362 -0.025547 -1.001573 40 7 0 -5.343719 4.556039 -0.259478 41 1 0 -4.455695 2.765325 -0.327273 42 1 0 2.260843 -1.752153 -0.980164 43 6 0 3.327395 -0.622441 0.543443 44 1 0 3.103920 0.197817 1.233940 45 1 0 3.510789 -1.510922 1.161262 46 6 0 4.574253 -0.290520 -0.237911 47 6 0 5.133425 -1.404298 -1.076892 48 1 0 6.127892 -1.190049 -1.467299 49 1 0 5.202283 -2.323173 -0.485240 50 1 0 4.484195 -1.625339 -1.931308 51 6 0 5.106748 0.938078 -0.139941 52 1 0 4.629287 1.654776 0.525450 53 6 0 6.317218 1.448911 -0.833861 54 1 0 6.118980 2.398044 -1.333599 55 1 0 6.728273 0.751485 -1.560310 56 17 0 7.645865 1.802934 0.347854 57 1 0 -6.299679 4.503692 -0.597088 58 1 0 -5.376426 5.038795 0.630804 59 1 0 -4.845196 5.164149 -0.899248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3359758 0.0734775 0.0650846 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.8597448423 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 -0.000119 0.000109 Rot= 1.000000 -0.000027 -0.000002 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95177748 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13647501D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89345725D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177145 -0.001663724 0.000080489 2 6 -0.000172912 0.000975300 0.000334695 3 6 0.000128059 0.000439418 0.000155459 4 6 -0.000030738 -0.000080832 -0.000171830 5 6 -0.000041298 0.000119130 -0.000410367 6 6 -0.000386909 0.000683636 0.000037622 7 1 -0.000004716 0.000026497 0.000012793 8 1 -0.000018824 -0.000008536 0.000005570 9 1 0.000007384 0.000018245 0.000031704 10 1 0.000019046 -0.000005118 0.000021239 11 1 -0.000042121 0.000000721 0.000002990 12 1 0.000052201 0.000005922 0.000003124 13 6 -0.003127564 -0.001629848 0.005373126 14 1 0.003527327 0.000208667 -0.002242326 15 1 0.000316298 -0.002357574 -0.000561733 16 1 -0.000555888 0.002093137 -0.003032881 17 6 -0.000088400 -0.000062601 -0.000442915 18 1 0.000224790 0.000022508 0.000024748 19 1 -0.000102036 -0.000032474 0.000030903 20 1 -0.000239348 -0.000092604 -0.000200898 21 6 0.000126949 0.000165328 0.000259870 22 1 0.000001093 0.000116172 0.000104631 23 1 -0.000019358 0.000029080 -0.000115242 24 1 0.000098985 -0.000070943 0.000010045 25 6 -0.000125480 0.001061090 0.000540637 26 1 0.000024095 0.000005510 -0.000012332 27 1 -0.000021965 -0.000072263 0.000003130 28 6 0.000106898 0.000293016 0.000238806 29 1 0.000004121 -0.000078328 -0.000052947 30 1 -0.000005648 -0.000001755 -0.000007750 31 6 0.000023415 0.000074199 -0.000083721 32 1 0.000003710 0.000004483 0.000019790 33 6 -0.000070736 0.000141330 0.000052083 34 6 -0.000194574 0.000068011 0.000175111 35 1 -0.000020257 0.000008444 -0.000002472 36 1 0.000037050 -0.000009902 -0.000055351 37 1 0.000003756 -0.000008713 0.000005829 38 6 0.000023950 -0.000054376 -0.000066585 39 1 -0.000002490 0.000000550 -0.000004030 40 7 -0.000857798 -0.000863392 -0.000403747 41 1 0.000354238 -0.000614245 -0.000246930 42 1 -0.000001394 -0.000005041 -0.000002470 43 6 -0.000006570 0.000025395 -0.000051034 44 1 -0.000003113 0.000006603 0.000010041 45 1 0.000004746 -0.000006705 -0.000001899 46 6 0.000009602 -0.000009540 -0.000026582 47 6 0.000021798 -0.000025318 0.000025144 48 1 0.000026064 0.000009715 -0.000015911 49 1 -0.000003557 -0.000010841 0.000001646 50 1 -0.000011951 0.000012007 -0.000019992 51 6 0.000014909 -0.000015118 -0.000026463 52 1 -0.000003997 0.000004561 0.000014953 53 6 0.000030022 -0.000036147 -0.000015130 54 1 -0.000002930 0.000010114 0.000002232 55 1 -0.000002428 0.000007220 0.000008314 56 17 0.000061733 -0.000029770 -0.000051478 57 1 0.000079765 -0.000111668 0.000197775 58 1 -0.000101873 0.000615421 0.001322880 59 1 0.000757727 0.000705946 -0.000782359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373126 RMS 0.000721144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15956 NET REACTION COORDINATE UP TO THIS POINT = 9.09261 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.739000 1.175253 0.718696 2 6 0 -2.829920 -1.286752 -0.170725 3 6 0 -4.029545 -1.180006 -0.804740 4 6 0 -4.196702 -0.277364 -1.987488 5 6 0 -4.851793 1.056055 -1.581610 6 6 0 -3.951538 1.778616 -0.590442 7 1 0 -1.980881 -0.750181 -0.593990 8 1 0 -3.229791 -0.071756 -2.455821 9 1 0 -4.826456 -0.765176 -2.739414 10 1 0 -4.990661 1.686346 -2.463706 11 1 0 -5.848421 0.885879 -1.163337 12 1 0 -2.996494 2.046283 -1.052465 13 6 0 -2.472367 1.485906 1.429088 14 1 0 -1.591885 1.426194 0.776109 15 1 0 -2.555617 2.531888 1.744275 16 1 0 -2.326386 0.892475 2.325359 17 6 0 -4.877930 0.743561 1.561121 18 1 0 -4.606127 -0.102162 2.196303 19 1 0 -5.094907 1.575826 2.247592 20 1 0 -5.783240 0.516201 1.003938 21 6 0 -5.226048 -1.991893 -0.407556 22 1 0 -5.236959 -2.922587 -0.988668 23 1 0 -5.225077 -2.275380 0.646495 24 1 0 -6.163320 -1.475980 -0.632968 25 6 0 -2.513490 -2.262171 0.925088 26 1 0 -3.270032 -2.217972 1.719902 27 1 0 -2.608245 -3.274630 0.509302 28 6 0 -1.120263 -2.097700 1.554426 29 1 0 -1.081556 -1.166521 2.128272 30 1 0 -0.994240 -2.908985 2.282161 31 6 0 0.857223 -1.066682 0.497635 32 1 0 0.641776 -0.223518 1.157580 33 6 0 0.033538 -2.124546 0.579221 34 6 0 0.185689 -3.391703 -0.214495 35 1 0 -0.637454 -3.521952 -0.926947 36 1 0 1.114207 -3.424368 -0.783480 37 1 0 0.168653 -4.263854 0.448261 38 6 0 2.089205 -0.887917 -0.335248 39 1 0 1.953832 -0.026150 -1.002565 40 7 0 -5.344196 4.558136 -0.259242 41 1 0 -4.452244 2.762106 -0.327656 42 1 0 2.260947 -1.752824 -0.979862 43 6 0 3.327417 -0.622277 0.543200 44 1 0 3.103829 0.198193 1.233422 45 1 0 3.510794 -1.510598 1.161269 46 6 0 4.574366 -0.290528 -0.238060 47 6 0 5.133554 -1.404364 -1.076979 48 1 0 6.128386 -1.190432 -1.466744 49 1 0 5.201512 -2.323547 -0.485746 50 1 0 4.484822 -1.624601 -1.932023 51 6 0 5.106881 0.938059 -0.140103 52 1 0 4.629470 1.654733 0.525401 53 6 0 6.317378 1.448827 -0.834030 54 1 0 6.119096 2.397958 -1.333796 55 1 0 6.728402 0.751373 -1.560427 56 17 0 7.646028 1.802921 0.347621 57 1 0 -6.296264 4.504743 -0.600106 58 1 0 -5.388777 5.036378 0.638444 59 1 0 -4.838442 5.173481 -0.891254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3362468 0.0734746 0.0650929 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.2054168970 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000045 0.000006 0.000008 Rot= 1.000000 -0.000012 -0.000000 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95184242 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13785565D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89680614D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463895 -0.001723165 -0.000851082 2 6 -0.000071305 0.001074311 0.000527693 3 6 0.000049740 0.000501183 0.000196200 4 6 -0.000151715 0.000011425 -0.000225671 5 6 0.000021960 0.000093763 -0.000403639 6 6 0.000507445 -0.000621121 -0.000119072 7 1 0.000029422 -0.000039967 -0.000054279 8 1 -0.000010631 0.000019917 0.000022718 9 1 0.000009803 0.000052357 0.000005010 10 1 0.000007527 -0.000015642 0.000112607 11 1 0.000059151 0.000019918 -0.000017711 12 1 -0.000187362 0.000026945 0.000143230 13 6 0.004153111 -0.002486274 -0.007147140 14 1 -0.004178512 -0.000139662 0.003102903 15 1 -0.000358183 0.003538009 0.001299567 16 1 0.000256354 -0.002114588 0.002433698 17 6 -0.000034443 -0.000500752 -0.000327549 18 1 0.000071854 -0.000084160 0.000186896 19 1 -0.000119409 0.000088959 0.000080209 20 1 -0.000253889 -0.000081722 -0.000181176 21 6 0.000211014 0.000145712 0.000357872 22 1 -0.000046090 0.000104044 0.000116983 23 1 -0.000034513 0.000013821 -0.000212415 24 1 0.000053208 -0.000093170 -0.000002441 25 6 -0.000307947 0.001096263 0.000689355 26 1 0.000129993 -0.000083210 -0.000180751 27 1 0.000022787 0.000065043 0.000101398 28 6 0.000114891 0.000221917 0.000209969 29 1 -0.000051376 -0.000008500 -0.000029553 30 1 0.000013362 -0.000017384 -0.000007464 31 6 0.000038254 0.000098979 -0.000038582 32 1 -0.000011140 -0.000025943 -0.000005631 33 6 -0.000016333 0.000147552 0.000013140 34 6 -0.000255687 0.000054480 0.000047869 35 1 0.000077854 -0.000005863 0.000047942 36 1 -0.000069325 -0.000009878 0.000024440 37 1 0.000030622 -0.000026397 -0.000030395 38 6 0.000030811 -0.000073873 -0.000086207 39 1 -0.000008803 0.000004453 0.000003285 40 7 0.002055558 0.002395157 0.003189802 41 1 -0.000152286 0.000414735 -0.000007288 42 1 0.000005067 0.000001621 -0.000003204 43 6 -0.000001289 0.000013648 -0.000052447 44 1 -0.000003566 -0.000000142 0.000007287 45 1 -0.000001683 -0.000000781 0.000000345 46 6 0.000017215 -0.000013445 -0.000023569 47 6 0.000020193 0.000006006 -0.000035879 48 1 0.000008992 0.000002871 0.000006926 49 1 -0.000002923 -0.000013327 0.000013504 50 1 -0.000008148 0.000003466 -0.000002690 51 6 0.000017821 -0.000010285 -0.000004001 52 1 0.000003558 -0.000002220 -0.000008786 53 6 0.000015971 -0.000008755 -0.000005359 54 1 0.000001859 -0.000002035 0.000002554 55 1 0.000002940 -0.000003542 -0.000006686 56 17 0.000063299 -0.000030808 -0.000046285 57 1 -0.001761675 -0.000054855 -0.001336166 58 1 0.000616867 -0.001134052 -0.002400233 59 1 -0.001084164 -0.000791033 0.000909951 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147140 RMS 0.000983602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15418 NET REACTION COORDINATE UP TO THIS POINT = 9.24678 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737520 1.169521 0.715998 2 6 0 -2.830053 -1.282969 -0.168923 3 6 0 -4.029577 -1.178352 -0.804147 4 6 0 -4.197207 -0.277517 -1.988097 5 6 0 -4.851634 1.056417 -1.583017 6 6 0 -3.951139 1.777415 -0.591065 7 1 0 -1.981242 -0.745827 -0.592054 8 1 0 -3.230659 -0.072529 -2.457378 9 1 0 -4.827653 -0.766264 -2.738700 10 1 0 -4.988144 1.687004 -2.465313 11 1 0 -5.849289 0.887840 -1.166553 12 1 0 -2.995709 2.043374 -1.052504 13 6 0 -2.470278 1.482202 1.424274 14 1 0 -1.597869 1.446777 0.778634 15 1 0 -2.571440 2.530112 1.780602 16 1 0 -2.321146 0.858081 2.309778 17 6 0 -4.878193 0.741241 1.559644 18 1 0 -4.608849 -0.100983 2.200332 19 1 0 -5.099335 1.576871 2.239794 20 1 0 -5.782487 0.511971 1.000259 21 6 0 -5.225167 -1.991182 -0.406427 22 1 0 -5.231485 -2.925262 -0.981812 23 1 0 -5.226970 -2.268727 0.648976 24 1 0 -6.162983 -1.479229 -0.638278 25 6 0 -2.514249 -2.258082 0.927491 26 1 0 -3.269404 -2.209886 1.723460 27 1 0 -2.613403 -3.270923 0.513904 28 6 0 -1.119866 -2.096942 1.555221 29 1 0 -1.078729 -1.166841 2.130499 30 1 0 -0.994767 -2.909436 2.281695 31 6 0 0.857318 -1.066493 0.497522 32 1 0 0.642312 -0.223155 1.157432 33 6 0 0.033386 -2.124144 0.579367 34 6 0 0.184738 -3.391604 -0.214038 35 1 0 -0.641443 -3.523656 -0.922783 36 1 0 1.110791 -3.423286 -0.787173 37 1 0 0.171860 -4.263278 0.449554 38 6 0 2.089265 -0.888218 -0.335499 39 1 0 1.954004 -0.026824 -1.003347 40 7 0 -5.344844 4.559427 -0.256155 41 1 0 -4.450296 2.761666 -0.329536 42 1 0 2.261114 -1.753547 -0.979544 43 6 0 3.327350 -0.622226 0.543059 44 1 0 3.103605 0.198444 1.233038 45 1 0 3.510736 -1.510386 1.161364 46 6 0 4.574375 -0.290578 -0.238090 47 6 0 5.133588 -1.404406 -1.077023 48 1 0 6.128905 -1.190890 -1.465836 49 1 0 5.200434 -2.323994 -0.486244 50 1 0 4.485417 -1.623669 -1.932768 51 6 0 5.106895 0.938003 -0.140137 52 1 0 4.629523 1.654744 0.525291 53 6 0 6.317393 1.448751 -0.834075 54 1 0 6.119134 2.397849 -1.333910 55 1 0 6.728459 0.751293 -1.560500 56 17 0 7.646008 1.802913 0.347594 57 1 0 -6.297722 4.509935 -0.615183 58 1 0 -5.390575 5.034368 0.637133 59 1 0 -4.835695 5.175801 -0.882117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3364271 0.0734765 0.0650997 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.4039553390 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000120 0.000004 0.000091 Rot= 1.000000 -0.000007 0.000004 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95189995 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14089554D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89795839D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176801 -0.000490487 -0.000994685 2 6 0.000068514 0.001210115 0.000653393 3 6 -0.000082747 0.000534557 0.000076720 4 6 -0.000156103 -0.000027347 -0.000205386 5 6 0.000075076 0.000264607 -0.000562672 6 6 0.000139229 -0.000748151 -0.000631232 7 1 0.000032386 -0.000127121 -0.000076945 8 1 0.000002777 0.000017538 0.000038660 9 1 -0.000002775 0.000006843 -0.000024812 10 1 -0.000025674 -0.000078118 0.000083608 11 1 0.000090530 -0.000007679 0.000042163 12 1 -0.000046280 0.000093678 -0.000070736 13 6 -0.002751109 0.001657284 0.006130429 14 1 0.001719499 0.000010181 -0.001638574 15 1 0.000605127 -0.005775313 -0.001965137 16 1 0.000187706 0.001786733 -0.001808702 17 6 -0.000095921 -0.000646260 -0.000916650 18 1 0.000069662 -0.000131660 0.000116842 19 1 0.000002978 0.000358595 0.000239116 20 1 0.000158098 -0.000167886 0.000062076 21 6 0.000225453 0.000238049 0.000294149 22 1 -0.000016226 0.000009988 0.000010892 23 1 -0.000034848 -0.000003150 -0.000053288 24 1 0.000060168 -0.000073024 0.000015604 25 6 -0.000363739 0.001281327 0.000795451 26 1 0.000115965 -0.000121716 -0.000174258 27 1 0.000049130 0.000061037 0.000015844 28 6 0.000170033 0.000201320 0.000186732 29 1 -0.000052962 0.000008074 -0.000013852 30 1 0.000023368 -0.000033938 0.000014644 31 6 0.000038665 0.000102021 -0.000041960 32 1 -0.000018521 -0.000047790 -0.000024239 33 6 -0.000024662 0.000108214 -0.000006160 34 6 -0.000327524 0.000047065 0.000012693 35 1 0.000133750 -0.000024644 0.000075163 36 1 -0.000093542 0.000009526 0.000060284 37 1 0.000034805 0.000000051 -0.000063301 38 6 0.000042344 -0.000083634 -0.000091373 39 1 -0.000007671 0.000000517 0.000019622 40 7 -0.002950187 -0.000371702 -0.003403383 41 1 -0.000117411 0.000217968 0.000245899 42 1 -0.000000419 0.000009366 0.000000966 43 6 -0.000004492 0.000027829 -0.000047549 44 1 -0.000000184 -0.000017197 -0.000003847 45 1 -0.000006533 0.000002242 0.000002262 46 6 0.000025742 -0.000009951 -0.000022937 47 6 0.000015419 0.000002033 -0.000046856 48 1 -0.000002626 -0.000000167 0.000013455 49 1 -0.000005528 0.000006952 0.000004877 50 1 0.000001085 -0.000005593 0.000003540 51 6 0.000029188 -0.000009818 -0.000017129 52 1 -0.000008657 0.000001243 -0.000000171 53 6 0.000037114 -0.000025521 -0.000024745 54 1 -0.000003592 0.000000398 0.000006443 55 1 -0.000007068 0.000005918 0.000013348 56 17 0.000062837 -0.000031504 -0.000048108 57 1 0.003404925 0.000263193 0.002033296 58 1 -0.000761577 0.000736751 0.001729543 59 1 0.000170204 -0.000221843 -0.000019032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130429 RMS 0.000913387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15137 NET REACTION COORDINATE UP TO THIS POINT = 9.39816 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737423 1.165356 0.713307 2 6 0 -2.830144 -1.277527 -0.166368 3 6 0 -4.029401 -1.175869 -0.803489 4 6 0 -4.197508 -0.277754 -1.989474 5 6 0 -4.850921 1.056966 -1.585593 6 6 0 -3.950004 1.776008 -0.592987 7 1 0 -1.980896 -0.742141 -0.591121 8 1 0 -3.231050 -0.073733 -2.459319 9 1 0 -4.828316 -0.768061 -2.738788 10 1 0 -4.986109 1.687326 -2.467925 11 1 0 -5.848686 0.889449 -1.169591 12 1 0 -2.995492 2.043475 -1.054633 13 6 0 -2.472953 1.472591 1.428853 14 1 0 -1.604131 1.448354 0.770823 15 1 0 -2.571421 2.499782 1.793259 16 1 0 -2.311087 0.837265 2.302763 17 6 0 -4.878971 0.738577 1.556477 18 1 0 -4.612013 -0.101438 2.201578 19 1 0 -5.100471 1.578408 2.232618 20 1 0 -5.782217 0.506819 0.997003 21 6 0 -5.223816 -1.990104 -0.405120 22 1 0 -5.223797 -2.928712 -0.973776 23 1 0 -5.229262 -2.260298 0.652333 24 1 0 -6.162785 -1.483514 -0.644912 25 6 0 -2.515113 -2.251996 0.930807 26 1 0 -3.268699 -2.201627 1.727451 27 1 0 -2.617966 -3.264487 0.518357 28 6 0 -1.119120 -2.095283 1.556498 29 1 0 -1.074993 -1.166220 2.133426 30 1 0 -0.994912 -2.909187 2.281660 31 6 0 0.857621 -1.066170 0.497214 32 1 0 0.642973 -0.222905 1.157102 33 6 0 0.033155 -2.123423 0.579414 34 6 0 0.183245 -3.391066 -0.213728 35 1 0 -0.646024 -3.525715 -0.918080 36 1 0 1.106299 -3.420902 -0.791580 37 1 0 0.175828 -4.262400 0.450487 38 6 0 2.089534 -0.888395 -0.335919 39 1 0 1.954368 -0.027093 -1.003858 40 7 0 -5.345219 4.561443 -0.256231 41 1 0 -4.448178 2.761318 -0.328452 42 1 0 2.261281 -1.753944 -0.979645 43 6 0 3.327563 -0.622304 0.542704 44 1 0 3.103739 0.198230 1.232751 45 1 0 3.510906 -1.510496 1.160989 46 6 0 4.574622 -0.290631 -0.238373 47 6 0 5.133693 -1.404381 -1.077493 48 1 0 6.129353 -1.191257 -1.465502 49 1 0 5.199529 -2.324312 -0.487206 50 1 0 4.485923 -1.622796 -1.933759 51 6 0 5.107185 0.937917 -0.140325 52 1 0 4.629819 1.654571 0.525192 53 6 0 6.317647 1.448691 -0.834298 54 1 0 6.119232 2.397804 -1.334034 55 1 0 6.728630 0.751273 -1.560770 56 17 0 7.646285 1.802866 0.347319 57 1 0 -6.292407 4.509465 -0.610514 58 1 0 -5.400260 5.033097 0.642430 59 1 0 -4.835788 5.181366 -0.876750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3366574 0.0734710 0.0651085 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.8020626715 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000157 0.000051 Rot= 1.000000 -0.000027 -0.000005 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95205078 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14223259D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90340871D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433376 -0.001865582 0.000230002 2 6 -0.000046162 0.001190568 0.000368075 3 6 0.000011747 0.000456492 0.000101571 4 6 -0.000018879 -0.000112908 -0.000145419 5 6 0.000103797 0.000162000 -0.000421620 6 6 -0.000083097 0.000306126 0.000052304 7 1 -0.000048638 -0.000094559 0.000021020 8 1 0.000006965 0.000012708 0.000013514 9 1 0.000002658 0.000044286 0.000014508 10 1 -0.000033564 0.000032983 -0.000026409 11 1 -0.000060274 -0.000027762 0.000082658 12 1 0.000251440 -0.000016429 -0.000039258 13 6 0.001685661 -0.006407855 -0.001297285 14 1 0.000131089 0.000039547 0.000645678 15 1 -0.000473701 0.004074523 0.001446328 16 1 -0.000529045 0.001036313 -0.001537976 17 6 -0.000547999 -0.000424532 -0.000667178 18 1 0.000196572 0.000133853 -0.000051105 19 1 -0.000054074 -0.000078173 -0.000008675 20 1 -0.000132252 -0.000096273 -0.000001104 21 6 0.000099785 0.000136743 0.000257285 22 1 -0.000009835 0.000185628 0.000104286 23 1 -0.000026484 0.000014519 -0.000132232 24 1 0.000208899 -0.000124093 0.000055692 25 6 -0.000059492 0.001361784 0.000693128 26 1 -0.000095645 -0.000039398 0.000077284 27 1 0.000030064 -0.000186466 -0.000118579 28 6 0.000142293 0.000312213 0.000277513 29 1 -0.000014509 -0.000087102 -0.000063618 30 1 -0.000010220 -0.000003644 -0.000028339 31 6 0.000023387 0.000002503 -0.000075551 32 1 -0.000009932 0.000025458 0.000014635 33 6 -0.000084546 0.000161162 0.000034350 34 6 -0.000275501 0.000009763 0.000084069 35 1 0.000032917 -0.000019891 0.000008518 36 1 -0.000026523 -0.000007696 0.000028378 37 1 0.000033254 0.000030719 -0.000066687 38 6 0.000020698 -0.000059138 -0.000072922 39 1 -0.000003099 0.000007146 -0.000000889 40 7 0.001135629 0.000701990 0.002878076 41 1 0.000075550 -0.000347981 -0.000030082 42 1 0.000008371 -0.000001076 -0.000015048 43 6 0.000003203 -0.000014313 -0.000048509 44 1 -0.000004925 0.000011331 0.000000252 45 1 0.000000807 0.000003415 -0.000000657 46 6 0.000013108 -0.000013202 -0.000022704 47 6 -0.000017090 0.000009783 -0.000048841 48 1 0.000028783 0.000003227 -0.000002065 49 1 0.000002273 -0.000009299 0.000020618 50 1 0.000002471 -0.000003207 -0.000002832 51 6 0.000023678 -0.000020196 -0.000007340 52 1 -0.000005662 0.000008709 -0.000000704 53 6 0.000016508 -0.000012052 -0.000006395 54 1 0.000005919 0.000001954 -0.000000563 55 1 0.000003908 -0.000002097 0.000001346 56 17 0.000065123 -0.000032904 -0.000050334 57 1 -0.001907858 -0.000181744 -0.001013560 58 1 0.000348626 -0.000587858 -0.001076255 59 1 0.000297199 0.000399981 -0.000430351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006407855 RMS 0.000734794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 9.54767 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737044 1.156972 0.710838 2 6 0 -2.830412 -1.271358 -0.163634 3 6 0 -4.029483 -1.172945 -0.802726 4 6 0 -4.197720 -0.277538 -1.990519 5 6 0 -4.850691 1.057996 -1.587663 6 6 0 -3.949345 1.775128 -0.593921 7 1 0 -1.980743 -0.738315 -0.590296 8 1 0 -3.231366 -0.074207 -2.460871 9 1 0 -4.829001 -0.768818 -2.738754 10 1 0 -4.985696 1.688281 -2.470028 11 1 0 -5.848307 0.890846 -1.171136 12 1 0 -2.993386 2.040609 -1.054813 13 6 0 -2.470100 1.461097 1.425472 14 1 0 -1.597746 1.454780 0.773756 15 1 0 -2.579778 2.492287 1.811039 16 1 0 -2.310856 0.824018 2.287435 17 6 0 -4.881049 0.735352 1.553692 18 1 0 -4.612684 -0.096927 2.206504 19 1 0 -5.107033 1.580238 2.221454 20 1 0 -5.781675 0.495621 0.994915 21 6 0 -5.222549 -1.988607 -0.403553 22 1 0 -5.217415 -2.930039 -0.967104 23 1 0 -5.230614 -2.253182 0.655153 24 1 0 -6.162033 -1.486512 -0.649167 25 6 0 -2.515917 -2.245522 0.934053 26 1 0 -3.268746 -2.194318 1.731345 27 1 0 -2.621331 -3.257560 0.520744 28 6 0 -1.118573 -2.093376 1.558086 29 1 0 -1.071065 -1.165829 2.137050 30 1 0 -0.995531 -2.909254 2.281267 31 6 0 0.857661 -1.065829 0.496894 32 1 0 0.643622 -0.222296 1.156645 33 6 0 0.032567 -2.122559 0.579666 34 6 0 0.181878 -3.390587 -0.213079 35 1 0 -0.650167 -3.528522 -0.913477 36 1 0 1.102260 -3.418212 -0.795313 37 1 0 0.180465 -4.261471 0.451759 38 6 0 2.089591 -0.888556 -0.336310 39 1 0 1.954578 -0.027346 -1.004416 40 7 0 -5.346143 4.563119 -0.253758 41 1 0 -4.447018 2.757610 -0.326504 42 1 0 2.261521 -1.754229 -0.979856 43 6 0 3.327475 -0.622184 0.542480 44 1 0 3.103480 0.198571 1.232185 45 1 0 3.510820 -1.510175 1.161020 46 6 0 4.574627 -0.290615 -0.238481 47 6 0 5.133731 -1.404432 -1.077499 48 1 0 6.130007 -1.191889 -1.464266 49 1 0 5.198329 -2.324595 -0.487461 50 1 0 4.486858 -1.622135 -1.934578 51 6 0 5.107259 0.937904 -0.140438 52 1 0 4.629832 1.654709 0.524858 53 6 0 6.317780 1.448553 -0.834416 54 1 0 6.119477 2.397597 -1.334320 55 1 0 6.728803 0.751016 -1.560769 56 17 0 7.646374 1.802846 0.347172 57 1 0 -6.293965 4.515422 -0.615239 58 1 0 -5.401336 5.033737 0.641924 59 1 0 -4.831345 5.182166 -0.872264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3370019 0.0734708 0.0651199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.1926055246 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000001 0.000025 0.000045 Rot= 1.000000 0.000005 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95216593 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14463935D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90946102D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678901 -0.001145399 -0.001045339 2 6 -0.000107258 0.001150654 0.000359127 3 6 0.000028391 0.000486361 0.000156725 4 6 -0.000089712 0.000020989 -0.000226309 5 6 0.000253354 0.000027150 -0.000287754 6 6 0.000179672 -0.000477286 0.000116090 7 1 -0.000052921 0.000007648 0.000056761 8 1 0.000000243 0.000006894 0.000015530 9 1 0.000016571 -0.000010849 0.000036625 10 1 -0.000001759 0.000027032 -0.000032099 11 1 -0.000098078 -0.000008034 0.000021359 12 1 -0.000117057 0.000034030 0.000072248 13 6 -0.001730446 0.003728906 -0.001559188 14 1 0.000116993 -0.000155539 -0.000289833 15 1 0.000241853 -0.002612357 -0.001393180 16 1 0.000794386 -0.002659124 0.003170659 17 6 0.000347827 -0.000189975 -0.000306851 18 1 0.000152912 -0.000437085 0.000376393 19 1 -0.000119556 0.000112760 0.000016441 20 1 -0.000482997 -0.000095817 -0.000408883 21 6 0.000233561 0.000234914 0.000272554 22 1 0.000001329 0.000059736 0.000026291 23 1 0.000002288 -0.000017212 -0.000044733 24 1 0.000038366 -0.000022051 0.000001137 25 6 -0.000023918 0.001191341 0.000596086 26 1 -0.000071025 -0.000003888 0.000069895 27 1 0.000007669 -0.000145201 -0.000044771 28 6 0.000111306 0.000306112 0.000260487 29 1 -0.000016548 -0.000078234 -0.000052776 30 1 -0.000035705 0.000026575 -0.000027691 31 6 0.000027408 0.000021304 -0.000084791 32 1 0.000000009 0.000012982 0.000023579 33 6 -0.000090339 0.000145739 0.000021485 34 6 -0.000200183 0.000021928 0.000065469 35 1 0.000006647 0.000012647 0.000024301 36 1 -0.000037446 -0.000016475 0.000022353 37 1 0.000002114 0.000040168 -0.000036450 38 6 0.000023266 -0.000046115 -0.000096376 39 1 -0.000003722 -0.000000015 -0.000000516 40 7 -0.000379155 -0.000022706 -0.001113619 41 1 0.000032240 0.000124598 -0.000065254 42 1 -0.000004311 0.000001456 0.000003494 43 6 0.000001672 -0.000006033 -0.000067879 44 1 -0.000006835 0.000011659 0.000012329 45 1 -0.000002096 -0.000004221 0.000008168 46 6 0.000011590 -0.000009395 -0.000035963 47 6 0.000019743 0.000007522 -0.000022994 48 1 0.000025172 0.000007842 -0.000005043 49 1 0.000000988 -0.000019505 0.000020974 50 1 -0.000020269 0.000000411 -0.000016592 51 6 0.000020150 -0.000015793 -0.000024308 52 1 -0.000006388 0.000006405 0.000009431 53 6 0.000031106 -0.000023292 -0.000013888 54 1 -0.000004084 0.000002159 -0.000000657 55 1 -0.000003657 -0.000000321 0.000004287 56 17 0.000067268 -0.000032598 -0.000041531 57 1 0.000440317 0.000009732 0.000200699 58 1 -0.000164265 0.000576478 0.001339126 59 1 -0.000045582 -0.000169607 -0.000034837 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728906 RMS 0.000574019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15433 NET REACTION COORDINATE UP TO THIS POINT = 9.70200 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735851 1.150692 0.708979 2 6 0 -2.830728 -1.266081 -0.161588 3 6 0 -4.029494 -1.170639 -0.802195 4 6 0 -4.198114 -0.277402 -1.991323 5 6 0 -4.850287 1.058378 -1.588756 6 6 0 -3.948905 1.773632 -0.593884 7 1 0 -1.981476 -0.732371 -0.587743 8 1 0 -3.232067 -0.074473 -2.462409 9 1 0 -4.830029 -0.769838 -2.738108 10 1 0 -4.984544 1.689240 -2.471143 11 1 0 -5.848680 0.892488 -1.172828 12 1 0 -2.992355 2.037923 -1.054225 13 6 0 -2.471362 1.457623 1.424404 14 1 0 -1.598873 1.473034 0.769152 15 1 0 -2.590930 2.471395 1.826053 16 1 0 -2.296389 0.786556 2.278914 17 6 0 -4.881518 0.731757 1.551689 18 1 0 -4.614621 -0.091248 2.218827 19 1 0 -5.118856 1.585597 2.203659 20 1 0 -5.779288 0.481325 0.989657 21 6 0 -5.221235 -1.987434 -0.402267 22 1 0 -5.209785 -2.932390 -0.959099 23 1 0 -5.232364 -2.244636 0.658214 24 1 0 -6.161092 -1.490427 -0.654981 25 6 0 -2.516474 -2.240292 0.936458 26 1 0 -3.268231 -2.185862 1.735323 27 1 0 -2.625874 -3.251962 0.523144 28 6 0 -1.118025 -2.092506 1.558879 29 1 0 -1.066832 -1.167004 2.140528 30 1 0 -0.996840 -2.910530 2.279818 31 6 0 0.857741 -1.065799 0.496354 32 1 0 0.644228 -0.221871 1.155920 33 6 0 0.032229 -2.122178 0.579531 34 6 0 0.181105 -3.390592 -0.212730 35 1 0 -0.655618 -3.533264 -0.906768 36 1 0 1.097413 -3.415195 -0.801408 37 1 0 0.188242 -4.260430 0.453484 38 6 0 2.089692 -0.888947 -0.336939 39 1 0 1.954743 -0.028077 -1.005519 40 7 0 -5.346288 4.564785 -0.253044 41 1 0 -4.444457 2.755450 -0.325914 42 1 0 2.261922 -1.754901 -0.980058 43 6 0 3.327323 -0.622040 0.542081 44 1 0 3.102810 0.199304 1.230993 45 1 0 3.510488 -1.509489 1.161412 46 6 0 4.574644 -0.290644 -0.238680 47 6 0 5.133959 -1.404552 -1.077452 48 1 0 6.131428 -1.193002 -1.461753 49 1 0 5.196211 -2.325083 -0.487632 50 1 0 4.488592 -1.620984 -1.935995 51 6 0 5.107274 0.937882 -0.140601 52 1 0 4.629582 1.654937 0.524278 53 6 0 6.317919 1.448380 -0.834492 54 1 0 6.119799 2.397278 -1.334747 55 1 0 6.728963 0.750565 -1.560569 56 17 0 7.646451 1.802744 0.347130 57 1 0 -6.291377 4.520019 -0.623225 58 1 0 -5.411067 5.031987 0.647892 59 1 0 -4.824659 5.183907 -0.865647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3372304 0.0734713 0.0651280 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.4924962434 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000017 -0.000120 0.000049 Rot= 1.000000 -0.000013 0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95216860 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14627108D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91255035D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130303 -0.001482594 -0.001218707 2 6 -0.000003346 0.001212220 0.000647264 3 6 0.000013179 0.000546596 0.000081284 4 6 -0.000065280 0.000021656 -0.000191914 5 6 -0.000069325 0.000250980 -0.000359865 6 6 0.000355315 -0.000739868 -0.000293598 7 1 0.000052643 0.000009693 -0.000042825 8 1 0.000005433 -0.000020436 0.000007087 9 1 -0.000000839 -0.000019393 -0.000013003 10 1 0.000064921 -0.000079565 0.000091210 11 1 0.000068463 -0.000028156 -0.000042031 12 1 -0.000143343 0.000039966 0.000004288 13 6 0.002672804 -0.008446017 0.003544782 14 1 -0.001146726 -0.000291026 0.000440047 15 1 -0.000197332 0.002210314 0.001537656 16 1 -0.001115634 0.004977691 -0.004903082 17 6 -0.000662303 -0.001011384 -0.000669087 18 1 0.000046946 0.000343181 -0.000246894 19 1 0.000068322 0.000167689 0.000256163 20 1 0.000486378 -0.000027582 0.000151755 21 6 0.000436613 0.000288482 0.000438522 22 1 -0.000051683 -0.000157986 -0.000087605 23 1 0.000001480 -0.000053447 -0.000037419 24 1 -0.000152452 0.000066961 -0.000073530 25 6 -0.000378658 0.001381401 0.000746138 26 1 0.000135688 -0.000110015 -0.000200734 27 1 0.000008012 -0.000123101 0.000065284 28 6 0.000170765 0.000177901 0.000207763 29 1 -0.000054152 -0.000023479 -0.000054182 30 1 0.000027651 -0.000008140 0.000017159 31 6 0.000021390 0.000088936 -0.000069468 32 1 -0.000002580 -0.000049458 -0.000003087 33 6 -0.000037131 0.000118035 -0.000027369 34 6 -0.000288077 0.000019997 0.000088193 35 1 0.000093526 0.000037940 0.000061700 36 1 -0.000038969 -0.000017156 -0.000006930 37 1 -0.000012816 0.000029806 -0.000044612 38 6 0.000021277 -0.000074774 -0.000125576 39 1 0.000000362 0.000000429 0.000017942 40 7 -0.001182892 0.000871628 0.001514569 41 1 -0.000187668 0.000423657 0.000061686 42 1 -0.000011730 0.000000346 0.000019315 43 6 -0.000045129 0.000083128 -0.000076366 44 1 0.000017971 -0.000019683 0.000011039 45 1 0.000007815 -0.000018870 0.000001345 46 6 0.000003584 0.000008769 -0.000024614 47 6 0.000047478 -0.000030230 0.000050967 48 1 0.000002607 0.000004336 -0.000023751 49 1 0.000000736 -0.000005302 -0.000021734 50 1 -0.000012342 0.000007192 -0.000011924 51 6 0.000006351 0.000012184 -0.000038958 52 1 0.000005906 -0.000017240 0.000011820 53 6 0.000044579 -0.000054573 -0.000022010 54 1 -0.000009201 0.000003459 0.000008297 55 1 -0.000003807 0.000004523 -0.000002700 56 17 0.000060489 -0.000026131 -0.000038050 57 1 0.000797332 -0.000005871 0.000280468 58 1 0.000310974 -0.000582201 -0.001712066 59 1 -0.000053274 0.000114581 0.000319949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008446017 RMS 0.000985221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15643 NET REACTION COORDINATE UP TO THIS POINT = 9.85843 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735196 1.144329 0.705179 2 6 0 -2.830948 -1.259797 -0.158476 3 6 0 -4.029307 -1.167840 -0.801398 4 6 0 -4.198329 -0.277453 -1.992526 5 6 0 -4.849903 1.059009 -1.591218 6 6 0 -3.948103 1.772231 -0.595717 7 1 0 -1.981751 -0.726012 -0.584705 8 1 0 -3.232442 -0.075570 -2.464392 9 1 0 -4.830622 -0.771880 -2.737834 10 1 0 -4.981968 1.689736 -2.473862 11 1 0 -5.848881 0.893914 -1.176474 12 1 0 -2.992265 2.037665 -1.055847 13 6 0 -2.470770 1.445290 1.425689 14 1 0 -1.603897 1.460524 0.770651 15 1 0 -2.588493 2.460448 1.837992 16 1 0 -2.301517 0.786315 2.270276 17 6 0 -4.882581 0.728824 1.548355 18 1 0 -4.615292 -0.085711 2.224629 19 1 0 -5.125131 1.589174 2.190522 20 1 0 -5.775928 0.469621 0.985483 21 6 0 -5.219756 -1.986244 -0.400990 22 1 0 -5.202726 -2.935220 -0.952336 23 1 0 -5.233926 -2.237569 0.661024 24 1 0 -6.160980 -1.493933 -0.661336 25 6 0 -2.517478 -2.233948 0.939807 26 1 0 -3.267943 -2.177889 1.739322 27 1 0 -2.630563 -3.246018 0.527420 28 6 0 -1.117405 -2.090786 1.560260 29 1 0 -1.063438 -1.166489 2.143493 30 1 0 -0.997264 -2.910337 2.279701 31 6 0 0.857900 -1.065304 0.496117 32 1 0 0.645173 -0.221620 1.156100 33 6 0 0.031877 -2.121255 0.579683 34 6 0 0.179474 -3.389916 -0.212214 35 1 0 -0.661193 -3.535384 -0.900988 36 1 0 1.092248 -3.412783 -0.806877 37 1 0 0.192831 -4.259026 0.454908 38 6 0 2.089776 -0.889045 -0.337359 39 1 0 1.955040 -0.028463 -1.006297 40 7 0 -5.347106 4.566490 -0.250671 41 1 0 -4.443181 2.755319 -0.326254 42 1 0 2.261876 -1.755468 -0.979828 43 6 0 3.327315 -0.621903 0.541733 44 1 0 3.102837 0.199423 1.230610 45 1 0 3.510458 -1.509343 1.161143 46 6 0 4.574744 -0.290640 -0.238877 47 6 0 5.134048 -1.404576 -1.077654 48 1 0 6.132062 -1.193639 -1.460814 49 1 0 5.194777 -2.325659 -0.488654 50 1 0 4.489484 -1.619719 -1.937147 51 6 0 5.107426 0.937854 -0.140802 52 1 0 4.629815 1.654789 0.524236 53 6 0 6.318109 1.448233 -0.834694 54 1 0 6.119883 2.397106 -1.334960 55 1 0 6.729085 0.750377 -1.560765 56 17 0 7.646616 1.802756 0.346897 57 1 0 -6.290705 4.522398 -0.621669 58 1 0 -5.410068 5.032566 0.647215 59 1 0 -4.823543 5.188118 -0.860455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3375349 0.0734699 0.0651398 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.9563236540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000033 0.000008 0.000031 Rot= 1.000000 0.000009 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95234829 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14871852D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91903385D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150453 -0.001612469 0.000233618 2 6 -0.000162382 0.001204357 0.000532880 3 6 0.000053334 0.000482656 0.000083789 4 6 -0.000064853 -0.000100769 -0.000234518 5 6 0.000042984 0.000137197 -0.000442389 6 6 -0.000088515 0.000223016 0.000108934 7 1 0.000028795 -0.000059361 -0.000056173 8 1 -0.000006734 -0.000004991 0.000014497 9 1 0.000041075 0.000040673 0.000048121 10 1 -0.000005046 -0.000045676 0.000029020 11 1 0.000061774 0.000020252 -0.000015648 12 1 0.000193621 -0.000028399 -0.000107770 13 6 -0.001978512 0.001004879 -0.001657316 14 1 0.001650179 0.000110415 -0.000886720 15 1 -0.000007837 -0.000192863 -0.000641064 16 1 0.000537934 -0.002312748 0.002622465 17 6 -0.000129427 -0.000371892 -0.000633918 18 1 0.000113648 0.000015419 -0.000080363 19 1 0.000025097 -0.000036399 0.000021475 20 1 -0.000297389 -0.000117939 -0.000095716 21 6 0.000045840 0.000095115 0.000099267 22 1 -0.000027949 0.000254046 0.000123664 23 1 -0.000039925 0.000009969 -0.000140083 24 1 0.000332456 -0.000178882 0.000133342 25 6 -0.000140789 0.000996048 0.000605668 26 1 0.000033092 -0.000006432 -0.000017089 27 1 0.000034011 0.000128486 0.000043485 28 6 0.000074847 0.000267761 0.000250794 29 1 -0.000025236 -0.000021075 -0.000039217 30 1 0.000001615 0.000014475 -0.000010466 31 6 0.000031697 0.000044057 -0.000075073 32 1 -0.000003177 0.000010660 0.000012398 33 6 -0.000095215 0.000136251 -0.000004464 34 6 -0.000226222 -0.000003003 -0.000066518 35 1 0.000125163 0.000025002 0.000090254 36 1 -0.000161506 -0.000011124 0.000112818 37 1 -0.000008373 0.000031423 -0.000070249 38 6 0.000014354 -0.000061448 -0.000093560 39 1 -0.000004936 0.000009325 -0.000000957 40 7 0.000644876 0.000469504 -0.000969759 41 1 0.000158216 -0.000386134 -0.000008961 42 1 0.000002744 -0.000002078 -0.000004814 43 6 -0.000013098 0.000014833 -0.000066276 44 1 -0.000000855 0.000005637 0.000015305 45 1 0.000003986 -0.000002778 -0.000004561 46 6 0.000010526 -0.000014058 -0.000031140 47 6 0.000009276 0.000001730 -0.000015134 48 1 0.000024659 0.000010341 -0.000015056 49 1 0.000003978 -0.000018865 0.000016010 50 1 -0.000017010 0.000002373 -0.000008193 51 6 0.000017140 -0.000015063 -0.000018900 52 1 0.000002400 0.000005356 0.000002510 53 6 0.000029180 -0.000031395 -0.000013979 54 1 0.000001319 0.000001940 0.000001184 55 1 0.000001870 0.000003307 -0.000001824 56 17 0.000058876 -0.000032025 -0.000042479 57 1 -0.000034065 0.000059607 -0.000040441 58 1 -0.000202687 0.000426681 0.001089902 59 1 -0.000518373 -0.000594924 0.000319393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622465 RMS 0.000450141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15010 NET REACTION COORDINATE UP TO THIS POINT = 10.00853 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734969 1.134858 0.703347 2 6 0 -2.831410 -1.251909 -0.154607 3 6 0 -4.029193 -1.164380 -0.800515 4 6 0 -4.198654 -0.277251 -1.993877 5 6 0 -4.849392 1.059956 -1.593474 6 6 0 -3.947390 1.770627 -0.596167 7 1 0 -1.981835 -0.719947 -0.582647 8 1 0 -3.232965 -0.076113 -2.466379 9 1 0 -4.831408 -0.773057 -2.737664 10 1 0 -4.980186 1.690888 -2.476048 11 1 0 -5.848717 0.895928 -1.179304 12 1 0 -2.989997 2.033435 -1.055870 13 6 0 -2.470912 1.437200 1.423687 14 1 0 -1.598792 1.463474 0.769197 15 1 0 -2.593569 2.447810 1.841641 16 1 0 -2.296753 0.766627 2.265808 17 6 0 -4.884231 0.723420 1.545198 18 1 0 -4.613200 -0.078515 2.233903 19 1 0 -5.135676 1.591604 2.173926 20 1 0 -5.773248 0.449878 0.982341 21 6 0 -5.217980 -1.984826 -0.399792 22 1 0 -5.198742 -2.933161 -0.949587 23 1 0 -5.232927 -2.235011 0.661546 24 1 0 -6.159065 -1.495667 -0.660799 25 6 0 -2.518175 -2.226767 0.943274 26 1 0 -3.267579 -2.171045 1.743272 27 1 0 -2.633290 -3.237492 0.529227 28 6 0 -1.116773 -2.088699 1.561894 29 1 0 -1.059261 -1.165823 2.146968 30 1 0 -0.997879 -2.910194 2.279326 31 6 0 0.857994 -1.065123 0.495456 32 1 0 0.646033 -0.221329 1.155549 33 6 0 0.031252 -2.120501 0.579679 34 6 0 0.177941 -3.389680 -0.211723 35 1 0 -0.664295 -3.537418 -0.897301 36 1 0 1.088310 -3.411388 -0.809188 37 1 0 0.195444 -4.258375 0.455602 38 6 0 2.089855 -0.889487 -0.338155 39 1 0 1.955202 -0.029312 -1.007660 40 7 0 -5.346878 4.568932 -0.248679 41 1 0 -4.438981 2.751106 -0.324230 42 1 0 2.262207 -1.756365 -0.979965 43 6 0 3.327111 -0.621720 0.541213 44 1 0 3.102284 0.199862 1.229716 45 1 0 3.510200 -1.508887 1.161011 46 6 0 4.574783 -0.290650 -0.239064 47 6 0 5.134250 -1.404678 -1.077616 48 1 0 6.133209 -1.194540 -1.458873 49 1 0 5.192922 -2.326287 -0.489158 50 1 0 4.490895 -1.618378 -1.938395 51 6 0 5.107531 0.937813 -0.140998 52 1 0 4.629859 1.654962 0.523771 53 6 0 6.318351 1.448002 -0.834810 54 1 0 6.120224 2.396827 -1.335213 55 1 0 6.729361 0.750066 -1.560794 56 17 0 7.646750 1.802623 0.346829 57 1 0 -6.290718 4.523055 -0.617326 58 1 0 -5.411504 5.040315 0.647357 59 1 0 -4.830810 5.183153 -0.862669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3378817 0.0734700 0.0651523 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.4441623933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000014 -0.000095 -0.000011 Rot= 1.000000 0.000006 0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95245380 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15077671D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92492117D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255240 -0.001198026 -0.001294769 2 6 -0.000158673 0.001203087 0.000346067 3 6 0.000075480 0.000430926 0.000135631 4 6 -0.000032602 -0.000010033 -0.000165553 5 6 0.000157922 0.000146753 -0.000251418 6 6 0.000496643 -0.000920459 -0.000090050 7 1 -0.000061227 -0.000029341 0.000046910 8 1 0.000006770 -0.000018035 0.000002904 9 1 0.000008523 -0.000022194 0.000031034 10 1 0.000021416 -0.000024043 -0.000012625 11 1 -0.000009826 0.000010560 -0.000024587 12 1 -0.000142216 -0.000048810 0.000070735 13 6 0.000947649 -0.002226367 -0.000089062 14 1 -0.000837096 -0.000223169 0.000373095 15 1 -0.000133628 0.000459453 0.000140433 16 1 -0.000048053 0.000542814 -0.000236061 17 6 0.000059839 -0.000159420 -0.000128173 18 1 -0.000056372 -0.000354866 0.000200601 19 1 0.000013907 -0.000190627 -0.000161064 20 1 -0.000278940 -0.000004601 -0.000152418 21 6 0.000626053 0.000534676 0.000222370 22 1 0.000063018 -0.000467472 -0.000335592 23 1 0.000062716 -0.000112456 0.000436086 24 1 -0.000429040 0.000281799 -0.000162435 25 6 0.000061747 0.001068965 0.000503717 26 1 -0.000089009 0.000069923 0.000150233 27 1 -0.000044171 -0.000132688 -0.000035073 28 6 0.000099657 0.000330611 0.000196981 29 1 0.000016453 -0.000053928 -0.000028108 30 1 -0.000032574 0.000037836 -0.000002279 31 6 0.000013319 0.000039576 -0.000067268 32 1 0.000007264 0.000013937 0.000002219 33 6 -0.000088066 0.000137869 0.000043717 34 6 -0.000248420 0.000116324 0.000217675 35 1 -0.000139316 0.000017366 -0.000094784 36 1 0.000124172 0.000002247 -0.000083481 37 1 -0.000034137 -0.000014178 0.000044435 38 6 0.000014370 -0.000057074 -0.000096642 39 1 -0.000000364 -0.000000593 0.000006570 40 7 -0.002325682 -0.002099452 0.002603872 41 1 -0.000236800 0.000461782 0.000124447 42 1 -0.000003678 0.000001516 -0.000002532 43 6 -0.000015883 0.000022587 -0.000063464 44 1 0.000002341 -0.000007684 -0.000001417 45 1 0.000002244 -0.000007757 0.000004749 46 6 0.000010624 -0.000001684 -0.000027573 47 6 0.000021346 -0.000009082 -0.000018871 48 1 -0.000001162 0.000001192 -0.000009091 49 1 0.000004013 0.000005679 -0.000002043 50 1 -0.000007545 -0.000007521 -0.000004829 51 6 0.000019855 -0.000006230 -0.000025237 52 1 -0.000001716 -0.000003561 0.000002825 53 6 0.000034568 -0.000028899 -0.000019833 54 1 -0.000002521 -0.000000851 0.000001101 55 1 -0.000002013 0.000000828 0.000002085 56 17 0.000061281 -0.000033934 -0.000036430 57 1 -0.000665713 -0.000373153 -0.000114974 58 1 0.000276811 0.000215922 0.000242955 59 1 0.002561203 0.002693961 -0.002315715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693961 RMS 0.000553625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15853 NET REACTION COORDINATE UP TO THIS POINT = 10.16706 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734054 1.127134 0.700371 2 6 0 -2.831961 -1.244773 -0.151619 3 6 0 -4.029161 -1.161119 -0.799680 4 6 0 -4.199124 -0.276954 -1.994848 5 6 0 -4.848804 1.060934 -1.595151 6 6 0 -3.946179 1.768199 -0.596776 7 1 0 -1.982563 -0.713267 -0.580284 8 1 0 -3.233833 -0.076665 -2.468461 9 1 0 -4.832793 -0.774306 -2.736700 10 1 0 -4.977940 1.692218 -2.477674 11 1 0 -5.848728 0.898540 -1.181821 12 1 0 -2.988559 2.030151 -1.055918 13 6 0 -2.470285 1.429067 1.422714 14 1 0 -1.601873 1.459723 0.770734 15 1 0 -2.596648 2.435452 1.847216 16 1 0 -2.293407 0.753602 2.259844 17 6 0 -4.885285 0.719281 1.542692 18 1 0 -4.615339 -0.070968 2.247633 19 1 0 -5.149268 1.596907 2.152967 20 1 0 -5.770153 0.430962 0.978325 21 6 0 -5.216283 -1.983217 -0.398558 22 1 0 -5.190997 -2.934552 -0.945342 23 1 0 -5.232695 -2.229374 0.664479 24 1 0 -6.159054 -1.498051 -0.665047 25 6 0 -2.518756 -2.220151 0.946232 26 1 0 -3.266735 -2.162307 1.747944 27 1 0 -2.637571 -3.230161 0.531272 28 6 0 -1.116139 -2.086901 1.562957 29 1 0 -1.054696 -1.165858 2.150374 30 1 0 -0.999074 -2.910389 2.278369 31 6 0 0.858044 -1.064839 0.494734 32 1 0 0.646470 -0.220467 1.154046 33 6 0 0.030843 -2.119776 0.579731 34 6 0 0.176725 -3.389500 -0.210949 35 1 0 -0.667894 -3.539754 -0.893161 36 1 0 1.084885 -3.410366 -0.811826 37 1 0 0.198297 -4.257506 0.457171 38 6 0 2.089959 -0.890073 -0.338966 39 1 0 1.955461 -0.030751 -1.009589 40 7 0 -5.349273 4.569631 -0.247190 41 1 0 -4.437605 2.750051 -0.323135 42 1 0 2.262685 -1.757690 -0.979751 43 6 0 3.326812 -0.621346 0.540678 44 1 0 3.101323 0.200916 1.228096 45 1 0 3.509676 -1.507826 1.161462 46 6 0 4.574775 -0.290630 -0.239259 47 6 0 5.134505 -1.404871 -1.077369 48 1 0 6.134794 -1.195931 -1.455793 49 1 0 5.190477 -2.326851 -0.489229 50 1 0 4.493024 -1.617199 -1.939849 51 6 0 5.107591 0.937812 -0.141282 52 1 0 4.629596 1.655309 0.522850 53 6 0 6.318610 1.447696 -0.834974 54 1 0 6.120724 2.396382 -1.335715 55 1 0 6.729661 0.749481 -1.560671 56 17 0 7.646896 1.802463 0.346719 57 1 0 -6.291230 4.527253 -0.622430 58 1 0 -5.414115 5.033905 0.652892 59 1 0 -4.813257 5.198706 -0.852047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3382296 0.0734694 0.0651638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.8414762522 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000032 -0.000009 0.000055 Rot= 1.000000 -0.000005 0.000003 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95248103 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15240194D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93235658D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179900 -0.001627108 -0.000547475 2 6 -0.000028454 0.001143267 0.000526054 3 6 0.000006983 0.000448358 0.000051092 4 6 -0.000077840 -0.000030316 -0.000206910 5 6 0.000102314 0.000089579 -0.000346227 6 6 -0.000126436 0.000183103 0.000038858 7 1 -0.000009911 -0.000019818 0.000012699 8 1 0.000008518 -0.000032481 0.000000086 9 1 0.000007941 -0.000029559 -0.000009387 10 1 0.000042175 -0.000020530 -0.000023910 11 1 -0.000012502 -0.000026003 -0.000013732 12 1 -0.000010575 0.000029960 -0.000006860 13 6 -0.001323784 -0.002771585 0.001114411 14 1 0.001499782 0.000077446 -0.001397663 15 1 -0.000088892 0.000967752 0.000341978 16 1 -0.000195060 0.000410691 0.000021093 17 6 -0.000551040 -0.000933032 -0.000122030 18 1 -0.000129274 0.000540594 -0.000578205 19 1 0.000181021 -0.000245307 -0.000030584 20 1 0.000359394 0.000187312 0.000184390 21 6 0.000213470 0.000032601 0.000136543 22 1 -0.000058956 0.000154427 0.000080284 23 1 -0.000010065 -0.000022488 -0.000100059 24 1 0.000139608 -0.000058424 0.000029308 25 6 -0.000191507 0.001169291 0.000590359 26 1 0.000056765 0.000011909 -0.000075953 27 1 -0.000041073 -0.000107188 0.000076761 28 6 0.000127918 0.000296373 0.000212795 29 1 -0.000044940 -0.000022751 -0.000036164 30 1 -0.000001633 0.000028946 0.000009863 31 6 0.000033593 0.000031550 -0.000157773 32 1 0.000005062 0.000044206 0.000067596 33 6 -0.000055139 0.000100819 0.000002671 34 6 -0.000272834 0.000077665 0.000193918 35 1 -0.000103819 0.000051692 -0.000070007 36 1 0.000106641 0.000016306 -0.000085201 37 1 -0.000036224 -0.000006933 0.000058462 38 6 0.000026929 -0.000117546 -0.000140250 39 1 0.000002414 0.000015123 0.000025461 40 7 0.004965956 0.004848577 -0.003181769 41 1 0.000263815 -0.000370189 -0.000108573 42 1 -0.000017001 0.000010963 0.000017587 43 6 -0.000044819 0.000075477 -0.000105208 44 1 0.000018387 0.000001806 0.000031113 45 1 0.000014115 -0.000024152 0.000011208 46 6 0.000001652 0.000009161 -0.000031068 47 6 0.000055993 -0.000027457 0.000050025 48 1 -0.000006235 0.000004328 -0.000031366 49 1 0.000003404 -0.000005318 -0.000017991 50 1 -0.000021753 0.000001396 -0.000015824 51 6 0.000012548 0.000001493 -0.000056107 52 1 0.000001330 -0.000005674 0.000024231 53 6 0.000047201 -0.000047970 -0.000025024 54 1 -0.000009878 0.000003203 0.000000052 55 1 -0.000004922 0.000001183 -0.000001837 56 17 0.000060910 -0.000031362 -0.000026987 57 1 0.000229919 0.000642420 -0.000387744 58 1 -0.000507420 -0.000193010 0.000268971 59 1 -0.004793671 -0.004932779 0.003760021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004965956 RMS 0.000910059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15823 NET REACTION COORDINATE UP TO THIS POINT = 10.32529 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733449 1.120005 0.697757 2 6 0 -2.832248 -1.239375 -0.149274 3 6 0 -4.029012 -1.159150 -0.799307 4 6 0 -4.199482 -0.277466 -1.995870 5 6 0 -4.848126 1.061264 -1.597075 6 6 0 -3.945697 1.766863 -0.597457 7 1 0 -1.983349 -0.706975 -0.577410 8 1 0 -3.234592 -0.078547 -2.470888 9 1 0 -4.834162 -0.776611 -2.735707 10 1 0 -4.974034 1.692321 -2.480451 11 1 0 -5.849294 0.900677 -1.185758 12 1 0 -2.987918 2.028147 -1.056430 13 6 0 -2.471357 1.420821 1.423692 14 1 0 -1.600485 1.459520 0.765140 15 1 0 -2.601482 2.425980 1.857985 16 1 0 -2.292472 0.742070 2.255313 17 6 0 -4.886989 0.716310 1.539902 18 1 0 -4.616989 -0.060733 2.258798 19 1 0 -5.162950 1.602587 2.132227 20 1 0 -5.765358 0.413209 0.973325 21 6 0 -5.214669 -1.982888 -0.397915 22 1 0 -5.181948 -2.938231 -0.938941 23 1 0 -5.234333 -2.222078 0.667371 24 1 0 -6.158378 -1.502660 -0.673134 25 6 0 -2.519660 -2.214526 0.949280 26 1 0 -3.265597 -2.150336 1.753385 27 1 0 -2.645152 -3.225653 0.537203 28 6 0 -1.115549 -2.085516 1.563759 29 1 0 -1.051185 -1.165874 2.152745 30 1 0 -1.000154 -2.910185 2.277924 31 6 0 0.858160 -1.064447 0.494215 32 1 0 0.647509 -0.219756 1.153680 33 6 0 0.030659 -2.119095 0.579803 34 6 0 0.175213 -3.389098 -0.210488 35 1 0 -0.673920 -3.540765 -0.887765 36 1 0 1.080243 -3.409062 -0.816968 37 1 0 0.201132 -4.256096 0.458937 38 6 0 2.090078 -0.890522 -0.339583 39 1 0 1.955832 -0.031874 -1.011098 40 7 0 -5.346168 4.572968 -0.244270 41 1 0 -4.434338 2.747731 -0.321638 42 1 0 2.262866 -1.758933 -0.979254 43 6 0 3.326642 -0.620956 0.540225 44 1 0 3.100832 0.201879 1.226886 45 1 0 3.509475 -1.506880 1.161872 46 6 0 4.574790 -0.290519 -0.239503 47 6 0 5.134695 -1.404918 -1.077348 48 1 0 6.136325 -1.197364 -1.453010 49 1 0 5.187533 -2.327632 -0.490099 50 1 0 4.495101 -1.615286 -1.941778 51 6 0 5.107590 0.937935 -0.141603 52 1 0 4.629439 1.655517 0.522343 53 6 0 6.318745 1.447590 -0.835219 54 1 0 6.120946 2.396063 -1.336396 55 1 0 6.729799 0.749029 -1.560595 56 17 0 7.646898 1.802632 0.346544 57 1 0 -6.289439 4.531496 -0.622972 58 1 0 -5.416059 5.038721 0.656898 59 1 0 -4.827806 5.187230 -0.852979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3384360 0.0734716 0.0651746 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.1999044332 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000132 -0.000042 -0.000011 Rot= 1.000000 0.000029 0.000005 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95256649 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15389250D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93602349D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075014 -0.001591374 0.000191590 2 6 -0.000042912 0.001089450 0.000681359 3 6 0.000025902 0.000459036 0.000066444 4 6 -0.000111068 -0.000061717 -0.000246774 5 6 0.000082966 0.000220339 -0.000555489 6 6 0.000130621 -0.000252336 -0.000090878 7 1 0.000076980 -0.000062846 -0.000065741 8 1 -0.000007672 -0.000002671 0.000026248 9 1 0.000027739 0.000049171 -0.000017406 10 1 -0.000027059 -0.000066122 0.000093002 11 1 0.000070403 -0.000019728 -0.000022851 12 1 0.000092542 0.000003375 -0.000016211 13 6 0.001370597 -0.000033780 -0.001938913 14 1 -0.001489273 0.000045133 0.001563439 15 1 0.000186612 -0.000715531 -0.000697436 16 1 0.000136174 -0.000512835 0.000728327 17 6 -0.000632912 -0.000835396 -0.000530610 18 1 -0.000096687 0.000433442 -0.000484966 19 1 0.000274761 -0.000318010 0.000001823 20 1 0.000164674 0.000177920 0.000249190 21 6 -0.000042931 -0.000225578 0.000096447 22 1 -0.000164781 0.000560784 0.000376028 23 1 -0.000094177 0.000031987 -0.000581613 24 1 0.000568481 -0.000360041 0.000252400 25 6 -0.000602310 0.001088539 0.000862238 26 1 0.000303760 -0.000126655 -0.000394071 27 1 0.000075321 0.000355301 0.000204028 28 6 0.000089895 0.000243861 0.000184836 29 1 -0.000060326 0.000059374 -0.000015713 30 1 0.000055393 -0.000035480 0.000032186 31 6 0.000047800 0.000115149 -0.000072528 32 1 -0.000006727 -0.000046581 0.000001068 33 6 -0.000028878 0.000130498 -0.000035876 34 6 -0.000468966 0.000065487 -0.000133861 35 1 0.000247802 0.000016687 0.000122646 36 1 -0.000171437 -0.000000386 0.000134702 37 1 0.000015360 -0.000012493 -0.000059208 38 6 0.000035904 -0.000133647 -0.000133414 39 1 -0.000001003 0.000017542 0.000021007 40 7 -0.005843989 -0.002828664 0.003841542 41 1 0.000040438 -0.000122511 -0.000053498 42 1 0.000000239 0.000013888 -0.000001058 43 6 -0.000040517 0.000087256 -0.000089034 44 1 0.000013211 -0.000012253 0.000025762 45 1 0.000010190 -0.000013295 -0.000009181 46 6 0.000007214 -0.000004064 -0.000033920 47 6 0.000031875 -0.000035971 0.000017403 48 1 -0.000006021 0.000012514 -0.000026033 49 1 0.000009746 -0.000004276 -0.000009724 50 1 -0.000015835 0.000013659 0.000010691 51 6 0.000012600 0.000002908 -0.000046321 52 1 0.000010077 -0.000004898 0.000012566 53 6 0.000049866 -0.000068015 -0.000029470 54 1 -0.000005053 0.000007646 0.000006383 55 1 -0.000000921 0.000007847 -0.000001953 56 17 0.000050813 -0.000028443 -0.000033672 57 1 0.001499502 -0.000391799 0.001372546 58 1 0.000324544 -0.000408390 -0.001876511 59 1 0.003896469 0.004026993 -0.002871966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843989 RMS 0.000852641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15089 NET REACTION COORDINATE UP TO THIS POINT = 10.47619 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732773 1.111763 0.696450 2 6 0 -2.832403 -1.232806 -0.146024 3 6 0 -4.028611 -1.156591 -0.798889 4 6 0 -4.199723 -0.277521 -1.997229 5 6 0 -4.846922 1.062259 -1.599548 6 6 0 -3.944314 1.764824 -0.597791 7 1 0 -1.983252 -0.700973 -0.574662 8 1 0 -3.235118 -0.080176 -2.473465 9 1 0 -4.835220 -0.777972 -2.735457 10 1 0 -4.969725 1.693532 -2.483130 11 1 0 -5.849279 0.903423 -1.190493 12 1 0 -2.984874 2.023130 -1.055885 13 6 0 -2.470404 1.414381 1.421619 14 1 0 -1.601061 1.451167 0.771710 15 1 0 -2.599827 2.416738 1.852018 16 1 0 -2.292960 0.733007 2.254489 17 6 0 -4.888708 0.712326 1.536870 18 1 0 -4.615865 -0.051467 2.266362 19 1 0 -5.172984 1.604400 2.115542 20 1 0 -5.761759 0.395760 0.970610 21 6 0 -5.212722 -1.982211 -0.397269 22 1 0 -5.179655 -2.935848 -0.936918 23 1 0 -5.233171 -2.221467 0.666440 24 1 0 -6.155504 -1.504542 -0.671751 25 6 0 -2.520984 -2.207205 0.953508 26 1 0 -3.264594 -2.138500 1.758613 27 1 0 -2.651807 -3.218155 0.544097 28 6 0 -1.114849 -2.083385 1.565124 29 1 0 -1.046984 -1.164591 2.155425 30 1 0 -1.000269 -2.909352 2.278026 31 6 0 0.858545 -1.064234 0.493673 32 1 0 0.649105 -0.219769 1.153788 33 6 0 0.030177 -2.118249 0.579580 34 6 0 0.172774 -3.388443 -0.210612 35 1 0 -0.679850 -3.542257 -0.882764 36 1 0 1.074243 -3.406951 -0.822414 37 1 0 0.204357 -4.254928 0.459547 38 6 0 2.090390 -0.890983 -0.340313 39 1 0 1.956383 -0.032644 -1.012286 40 7 0 -5.350255 4.573641 -0.241953 41 1 0 -4.429766 2.742811 -0.320908 42 1 0 2.263291 -1.759852 -0.979314 43 6 0 3.326710 -0.620899 0.539714 44 1 0 3.100750 0.202056 1.226209 45 1 0 3.509638 -1.506660 1.161574 46 6 0 4.575020 -0.290612 -0.239731 47 6 0 5.134843 -1.404947 -1.077760 48 1 0 6.137614 -1.198562 -1.450982 49 1 0 5.184621 -2.328753 -0.492017 50 1 0 4.496793 -1.612557 -1.944011 51 6 0 5.107925 0.937778 -0.141699 52 1 0 4.629950 1.655365 0.522379 53 6 0 6.319188 1.447272 -0.835230 54 1 0 6.121440 2.395745 -1.336475 55 1 0 6.730223 0.748693 -1.560607 56 17 0 7.647223 1.802261 0.346672 57 1 0 -6.291961 4.533534 -0.609003 58 1 0 -5.411403 5.043527 0.652254 59 1 0 -4.823965 5.194824 -0.852158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3387741 0.0734664 0.0651836 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.6719647591 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000061 0.000005 0.000027 Rot= 1.000000 0.000008 -0.000001 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95268067 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15393936D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94122451D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081676 -0.001153193 -0.001198277 2 6 -0.000187596 0.001223601 0.000505742 3 6 0.000136059 0.000383949 0.000124972 4 6 -0.000061835 -0.000159137 -0.000275488 5 6 0.000254293 0.000142084 -0.000464050 6 6 0.000785783 -0.001538040 -0.000428683 7 1 -0.000008057 -0.000113271 -0.000034471 8 1 -0.000003863 0.000028314 0.000050128 9 1 0.000017571 0.000043178 0.000011331 10 1 -0.000030785 -0.000036151 0.000084632 11 1 0.000071362 0.000001465 0.000043075 12 1 -0.000159732 0.000042352 0.000042906 13 6 -0.001348212 -0.003729253 0.001485434 14 1 0.001618569 0.000088252 -0.001576286 15 1 -0.000256789 0.001482756 0.000622600 16 1 -0.000148097 0.000746862 -0.000152898 17 6 -0.000019957 -0.000438021 -0.000589482 18 1 -0.000113290 -0.000424301 0.000242668 19 1 0.000161795 -0.000032100 0.000099932 20 1 -0.000148151 0.000196439 0.000013428 21 6 0.000778606 0.000490786 0.000259790 22 1 0.000036746 -0.000608629 -0.000402255 23 1 0.000064337 -0.000118629 0.000421202 24 1 -0.000611139 0.000338903 -0.000188112 25 6 -0.000203917 0.001210761 0.000854936 26 1 0.000094167 -0.000085832 -0.000098548 27 1 0.000061819 0.000083997 0.000005865 28 6 0.000087006 0.000439461 0.000270598 29 1 -0.000040282 -0.000086486 -0.000073669 30 1 -0.000001328 0.000000747 -0.000005404 31 6 0.000028778 0.000049923 -0.000072788 32 1 -0.000010411 -0.000030969 -0.000006963 33 6 -0.000130218 0.000210159 0.000006930 34 6 -0.000397280 0.000016397 -0.000034024 35 1 0.000169378 -0.000011286 0.000080108 36 1 -0.000156796 -0.000008907 0.000147918 37 1 0.000004790 0.000068775 -0.000149553 38 6 0.000042496 -0.000102052 -0.000114578 39 1 -0.000008716 0.000005621 0.000017390 40 7 0.003987949 0.001175882 -0.001320919 41 1 -0.000456330 0.000995595 0.000217781 42 1 0.000000929 0.000009358 -0.000009824 43 6 -0.000014071 0.000052561 -0.000070220 44 1 0.000000760 -0.000018109 0.000006558 45 1 -0.000002517 -0.000013549 -0.000001504 46 6 0.000018907 -0.000002923 -0.000030454 47 6 -0.000007055 0.000000072 -0.000037992 48 1 0.000012371 0.000010709 -0.000015690 49 1 0.000013210 0.000004111 0.000009152 50 1 -0.000016436 -0.000010555 0.000007422 51 6 0.000027780 -0.000002614 -0.000033293 52 1 0.000001353 -0.000006827 -0.000001044 53 6 0.000050584 -0.000049283 -0.000034124 54 1 0.000002228 -0.000001105 0.000014080 55 1 -0.000000311 0.000002843 0.000003437 56 17 0.000049266 -0.000029015 -0.000040849 57 1 -0.002664695 -0.000116087 -0.001515994 58 1 -0.000153654 0.000901043 0.002629604 59 1 -0.001299046 -0.001520631 0.000697815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987949 RMS 0.000683202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15135 NET REACTION COORDINATE UP TO THIS POINT = 10.62754 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732178 1.103293 0.692876 2 6 0 -2.833334 -1.225076 -0.142177 3 6 0 -4.028726 -1.153499 -0.798233 4 6 0 -4.200113 -0.277677 -1.999058 5 6 0 -4.846007 1.062886 -1.601735 6 6 0 -3.942349 1.761521 -0.599263 7 1 0 -1.983572 -0.696183 -0.573398 8 1 0 -3.235543 -0.080715 -2.475295 9 1 0 -4.836156 -0.778645 -2.736113 10 1 0 -4.969051 1.694774 -2.484338 11 1 0 -5.847689 0.904840 -1.191472 12 1 0 -2.982965 2.020738 -1.056000 13 6 0 -2.471420 1.404695 1.422775 14 1 0 -1.597861 1.448329 0.771144 15 1 0 -2.604810 2.407892 1.857638 16 1 0 -2.293580 0.724626 2.252544 17 6 0 -4.889646 0.707471 1.533926 18 1 0 -4.618063 -0.047053 2.275660 19 1 0 -5.180374 1.606701 2.099707 20 1 0 -5.760358 0.380392 0.968864 21 6 0 -5.211098 -1.981242 -0.396533 22 1 0 -5.175519 -2.934917 -0.937454 23 1 0 -5.230280 -2.222363 0.666461 24 1 0 -6.156121 -1.506235 -0.670898 25 6 0 -2.521683 -2.199539 0.957413 26 1 0 -3.263942 -2.132678 1.762394 27 1 0 -2.653100 -3.208670 0.546043 28 6 0 -1.114393 -2.080554 1.567002 29 1 0 -1.042699 -1.163453 2.159225 30 1 0 -1.000897 -2.908822 2.277568 31 6 0 0.858549 -1.064118 0.492797 32 1 0 0.649923 -0.219544 1.152870 33 6 0 0.029041 -2.117230 0.579498 34 6 0 0.170820 -3.388069 -0.210084 35 1 0 -0.681289 -3.544338 -0.880994 36 1 0 1.071023 -3.405636 -0.822493 37 1 0 0.205444 -4.254542 0.459539 38 6 0 2.090457 -0.891648 -0.341298 39 1 0 1.956405 -0.033867 -1.013971 40 7 0 -5.348531 4.576008 -0.239426 41 1 0 -4.427116 2.744048 -0.317453 42 1 0 2.263918 -1.760934 -0.979644 43 6 0 3.326317 -0.620479 0.539098 44 1 0 3.099653 0.202833 1.224886 45 1 0 3.509183 -1.505798 1.161624 46 6 0 4.574928 -0.290461 -0.239933 47 6 0 5.134958 -1.404977 -1.077601 48 1 0 6.139476 -1.200145 -1.447196 49 1 0 5.180995 -2.329634 -0.492818 50 1 0 4.499239 -1.610104 -1.946196 51 6 0 5.107931 0.937892 -0.142090 52 1 0 4.629834 1.655786 0.521539 53 6 0 6.319431 1.446977 -0.835510 54 1 0 6.121963 2.395345 -1.337001 55 1 0 6.730605 0.748117 -1.560528 56 17 0 7.647187 1.802359 0.346467 57 1 0 -6.292986 4.533547 -0.614073 58 1 0 -5.415489 5.048081 0.657859 59 1 0 -4.823423 5.191688 -0.851226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3390912 0.0734694 0.0652005 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.0856827673 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000015 -0.000041 0.000016 Rot= 1.000000 0.000003 0.000003 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95280695 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15587339D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95130875D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398936 -0.001697193 -0.000439272 2 6 -0.000197203 0.001203825 0.000246602 3 6 0.000103367 0.000287377 0.000039747 4 6 0.000034325 -0.000073494 -0.000090910 5 6 0.000294693 0.000046272 -0.000186571 6 6 -0.000484040 0.001160253 0.000522418 7 1 -0.000086617 -0.000017993 0.000070332 8 1 0.000035956 -0.000030089 -0.000023761 9 1 -0.000016036 -0.000091469 -0.000012325 10 1 0.000010594 0.000043800 -0.000162151 11 1 -0.000143810 -0.000046328 0.000031672 12 1 0.000100706 -0.000032401 -0.000097104 13 6 0.000426284 -0.000068836 -0.001461199 14 1 -0.000791343 -0.000116297 0.000450240 15 1 -0.000010123 -0.000143341 -0.000205335 16 1 0.000140153 -0.000750176 0.001168944 17 6 -0.000502302 -0.000652204 0.000107768 18 1 -0.000185546 0.000285625 -0.000576635 19 1 0.000256501 -0.000484278 -0.000128409 20 1 0.000161539 0.000392783 0.000150340 21 6 0.000427716 0.000214176 -0.000227989 22 1 0.000031830 -0.000218810 -0.000241348 23 1 0.000022180 -0.000076516 0.000594422 24 1 -0.000149001 0.000196284 -0.000063551 25 6 0.000248269 0.001337519 0.000456136 26 1 -0.000324346 0.000093243 0.000384249 27 1 -0.000072688 -0.000478953 -0.000177387 28 6 0.000152350 0.000396513 0.000215737 29 1 -0.000006324 -0.000053576 -0.000042460 30 1 -0.000053491 0.000089656 -0.000009733 31 6 0.000000929 -0.000007993 -0.000107080 32 1 0.000008228 0.000030212 0.000018245 33 6 -0.000110781 0.000182563 0.000052647 34 6 -0.000247818 0.000141032 0.000352636 35 1 -0.000307737 0.000041112 -0.000175823 36 1 0.000254829 0.000009364 -0.000172131 37 1 -0.000055581 0.000019614 0.000077584 38 6 0.000026119 -0.000096035 -0.000125581 39 1 -0.000000481 0.000011042 0.000016400 40 7 -0.002132495 0.000269962 0.001021464 41 1 0.000561463 -0.001322819 -0.000502039 42 1 -0.000021709 0.000008984 0.000017527 43 6 -0.000022693 0.000023742 -0.000088920 44 1 0.000010929 -0.000002005 0.000014919 45 1 0.000001511 -0.000004960 0.000002437 46 6 0.000009736 0.000001907 -0.000031834 47 6 0.000038515 -0.000020698 -0.000033357 48 1 -0.000036370 -0.000002341 -0.000017940 49 1 0.000010206 0.000028705 -0.000015874 50 1 -0.000001485 -0.000013672 0.000020264 51 6 0.000025921 -0.000005574 -0.000037522 52 1 -0.000003896 -0.000001306 0.000007947 53 6 0.000052524 -0.000047468 -0.000024188 54 1 -0.000015406 0.000001664 -0.000013815 55 1 -0.000009262 0.000000312 -0.000006743 56 17 0.000074978 -0.000031956 -0.000009050 57 1 0.001563695 0.000015112 0.000661178 58 1 0.000162579 -0.000388544 -0.000981417 59 1 0.000341026 0.000444673 -0.000212402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002132495 RMS 0.000414160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15473 NET REACTION COORDINATE UP TO THIS POINT = 10.78227 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730771 1.092878 0.690337 2 6 0 -2.834060 -1.216445 -0.138428 3 6 0 -4.028608 -1.150443 -0.797762 4 6 0 -4.200184 -0.277953 -2.000425 5 6 0 -4.844789 1.063264 -1.603621 6 6 0 -3.941255 1.760447 -0.599789 7 1 0 -1.984604 -0.688063 -0.570178 8 1 0 -3.235874 -0.082203 -2.477761 9 1 0 -4.837192 -0.780786 -2.735589 10 1 0 -4.966994 1.695355 -2.486442 11 1 0 -5.847000 0.906147 -1.193593 12 1 0 -2.980242 2.015779 -1.056530 13 6 0 -2.472023 1.395826 1.422978 14 1 0 -1.600538 1.443532 0.773009 15 1 0 -2.608512 2.395717 1.863935 16 1 0 -2.293264 0.709167 2.250576 17 6 0 -4.891096 0.702376 1.530998 18 1 0 -4.620649 -0.048489 2.275091 19 1 0 -5.182920 1.603021 2.091066 20 1 0 -5.760709 0.372975 0.965880 21 6 0 -5.208976 -1.980658 -0.396349 22 1 0 -5.168963 -2.934720 -0.937609 23 1 0 -5.228497 -2.220469 0.668074 24 1 0 -6.155180 -1.508000 -0.672945 25 6 0 -2.522547 -2.191142 0.961480 26 1 0 -3.263257 -2.120768 1.769236 27 1 0 -2.659542 -3.200821 0.549996 28 6 0 -1.113629 -2.077439 1.568350 29 1 0 -1.038031 -1.161709 2.161912 30 1 0 -1.002366 -2.906823 2.277718 31 6 0 0.858699 -1.063680 0.491789 32 1 0 0.650960 -0.218468 1.151286 33 6 0 0.028452 -2.116017 0.579617 34 6 0 0.168692 -3.387422 -0.209304 35 1 0 -0.685053 -3.543708 -0.878862 36 1 0 1.068168 -3.405757 -0.823227 37 1 0 0.203640 -4.253277 0.460778 38 6 0 2.090608 -0.892445 -0.342471 39 1 0 1.956670 -0.035485 -1.016215 40 7 0 -5.349913 4.578409 -0.237671 41 1 0 -4.421900 2.736462 -0.320343 42 1 0 2.264248 -1.762564 -0.979635 43 6 0 3.325957 -0.620071 0.538260 44 1 0 3.098517 0.203950 1.222943 45 1 0 3.508600 -1.504588 1.161926 46 6 0 4.574937 -0.290417 -0.240282 47 6 0 5.135228 -1.405190 -1.077432 48 1 0 6.141534 -1.202141 -1.443173 49 1 0 5.177231 -2.330464 -0.493324 50 1 0 4.502031 -1.608090 -1.948398 51 6 0 5.108054 0.937891 -0.142512 52 1 0 4.629588 1.656213 0.520381 53 6 0 6.319861 1.446493 -0.835768 54 1 0 6.122607 2.394586 -1.337907 55 1 0 6.731005 0.747170 -1.560364 56 17 0 7.647404 1.802121 0.346410 57 1 0 -6.292998 4.535202 -0.606624 58 1 0 -5.411097 5.051074 0.657497 59 1 0 -4.825653 5.193061 -0.851746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394629 0.0734687 0.0652152 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.6439835615 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000006 -0.000109 0.000021 Rot= 1.000000 0.000002 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95292320 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15730558D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95580444D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278384 -0.001127201 -0.000737672 2 6 -0.000183226 0.001115247 0.000561553 3 6 0.000010096 0.000347751 0.000024277 4 6 -0.000026518 -0.000078545 -0.000283050 5 6 0.000167055 0.000080743 -0.000262174 6 6 0.001278984 -0.002260178 -0.000506688 7 1 0.000042316 0.000027990 -0.000023808 8 1 0.000004104 -0.000033658 -0.000002898 9 1 0.000045740 0.000000333 0.000054232 10 1 0.000038311 -0.000037577 -0.000049055 11 1 -0.000021318 -0.000012585 -0.000055924 12 1 -0.000173744 0.000025798 0.000027852 13 6 -0.000391359 -0.001706383 0.000729131 14 1 0.000647970 0.000069034 -0.000383909 15 1 -0.000078232 -0.000098548 -0.000256071 16 1 -0.000039215 0.000467094 -0.000075533 17 6 -0.000162599 -0.000976325 -0.000781892 18 1 -0.000159402 -0.000277280 0.000050964 19 1 0.000129324 0.000248873 0.000286463 20 1 0.000079909 0.000355091 0.000069875 21 6 0.000228150 0.000046478 0.000179615 22 1 -0.000049320 0.000076386 0.000062128 23 1 -0.000005681 -0.000021182 -0.000216553 24 1 0.000168310 -0.000025375 0.000030665 25 6 -0.000380509 0.000881745 0.000652163 26 1 0.000153360 -0.000006830 -0.000199007 27 1 0.000047319 0.000232683 0.000179084 28 6 0.000036309 0.000407066 0.000188759 29 1 -0.000008007 0.000005792 -0.000016144 30 1 0.000006037 -0.000001215 0.000027605 31 6 0.000049358 0.000083770 -0.000121381 32 1 0.000010814 0.000032567 0.000040899 33 6 -0.000082921 0.000112841 -0.000008996 34 6 -0.000402682 0.000204860 0.000072595 35 1 -0.000069429 0.000064977 -0.000042007 36 1 0.000085619 0.000007594 -0.000080471 37 1 -0.000025918 -0.000085733 0.000140111 38 6 0.000017314 -0.000101013 -0.000140743 39 1 0.000008716 0.000008844 0.000016191 40 7 0.000898541 0.000037829 0.000579525 41 1 -0.000714063 0.001542660 0.000590006 42 1 -0.000013965 0.000005164 0.000016580 43 6 -0.000042961 0.000078864 -0.000104179 44 1 0.000024004 -0.000003872 0.000021409 45 1 0.000017773 -0.000027759 0.000007208 46 6 -0.000000392 0.000016784 -0.000033781 47 6 0.000053720 -0.000046686 0.000014947 48 1 -0.000047533 -0.000005251 -0.000034848 49 1 0.000023618 0.000017406 -0.000038607 50 1 -0.000000781 -0.000003904 0.000021529 51 6 0.000014545 0.000005389 -0.000059603 52 1 0.000005693 -0.000009154 0.000023002 53 6 0.000053655 -0.000057772 -0.000030747 54 1 -0.000003954 0.000000175 0.000006508 55 1 0.000000495 0.000001057 -0.000003635 56 17 0.000051960 -0.000030063 -0.000028182 57 1 -0.001010778 0.000015193 -0.000446539 58 1 -0.000058642 0.000266648 0.000557845 59 1 0.000032419 0.000143356 -0.000208624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260178 RMS 0.000380606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15995 NET REACTION COORDINATE UP TO THIS POINT = 10.94222 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730534 1.083561 0.687410 2 6 0 -2.834918 -1.207705 -0.134373 3 6 0 -4.028408 -1.147586 -0.797473 4 6 0 -4.200551 -0.278439 -2.002318 5 6 0 -4.843665 1.063779 -1.606140 6 6 0 -3.938711 1.755084 -0.600666 7 1 0 -1.985547 -0.679317 -0.566342 8 1 0 -3.236591 -0.083982 -2.480854 9 1 0 -4.838650 -0.782735 -2.735313 10 1 0 -4.962983 1.696491 -2.489116 11 1 0 -5.846965 0.908141 -1.197701 12 1 0 -2.978612 2.012518 -1.056623 13 6 0 -2.472162 1.387404 1.422055 14 1 0 -1.597677 1.441559 0.775698 15 1 0 -2.613943 2.384997 1.862425 16 1 0 -2.291953 0.702031 2.247437 17 6 0 -4.892663 0.696810 1.527984 18 1 0 -4.625900 -0.056365 2.271218 19 1 0 -5.180970 1.597731 2.088752 20 1 0 -5.763140 0.371538 0.962576 21 6 0 -5.206929 -1.979783 -0.396061 22 1 0 -5.166942 -2.931709 -0.939613 23 1 0 -5.225218 -2.222651 0.666774 24 1 0 -6.152882 -1.507281 -0.670511 25 6 0 -2.523904 -2.182470 0.965865 26 1 0 -3.262859 -2.109860 1.774584 27 1 0 -2.664427 -3.191600 0.555024 28 6 0 -1.113217 -2.073915 1.570009 29 1 0 -1.033369 -1.159296 2.164754 30 1 0 -1.003450 -2.904806 2.277963 31 6 0 0.858813 -1.063024 0.490762 32 1 0 0.652098 -0.217171 1.149769 33 6 0 0.027635 -2.114598 0.579676 34 6 0 0.165830 -3.386674 -0.208547 35 1 0 -0.689710 -3.542910 -0.876314 36 1 0 1.064284 -3.406209 -0.824752 37 1 0 0.201733 -4.251950 0.462778 38 6 0 2.090788 -0.893264 -0.343626 39 1 0 1.957267 -0.037488 -1.018947 40 7 0 -5.349216 4.579808 -0.234234 41 1 0 -4.420011 2.737440 -0.313554 42 1 0 2.264737 -1.764593 -0.979083 43 6 0 3.325566 -0.619439 0.537454 44 1 0 3.097503 0.205389 1.220939 45 1 0 3.508127 -1.503131 1.162342 46 6 0 4.574918 -0.290282 -0.240603 47 6 0 5.135531 -1.405415 -1.077108 48 1 0 6.142959 -1.203643 -1.440404 49 1 0 5.174995 -2.331059 -0.493455 50 1 0 4.504142 -1.607019 -1.949636 51 6 0 5.108124 0.937995 -0.142994 52 1 0 4.629445 1.656645 0.519384 53 6 0 6.320278 1.446046 -0.836018 54 1 0 6.123414 2.393885 -1.338758 55 1 0 6.731549 0.746225 -1.560071 56 17 0 7.647483 1.802062 0.346369 57 1 0 -6.294389 4.537246 -0.602021 58 1 0 -5.408960 5.056636 0.659249 59 1 0 -4.827098 5.191989 -0.851963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3398929 0.0734707 0.0652343 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.2118500421 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000020 0.000017 0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95304509 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15778955D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96858520D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599918 -0.001642944 -0.000851614 2 6 -0.000378178 0.001017468 0.000321046 3 6 0.000288505 0.000264012 0.000105373 4 6 -0.000013228 -0.000195285 -0.000243376 5 6 0.000071325 0.000095079 -0.000341522 6 6 -0.001135741 0.001927689 0.000699465 7 1 0.000005100 -0.000020125 -0.000008968 8 1 -0.000009248 -0.000039534 -0.000000486 9 1 0.000023795 -0.000022693 0.000000037 10 1 0.000046322 -0.000083526 0.000080819 11 1 0.000118204 0.000015606 -0.000091633 12 1 0.000228992 -0.000040867 -0.000061381 13 6 -0.000442506 -0.001096220 -0.000626361 14 1 0.000113280 -0.000190048 -0.000487596 15 1 -0.000106991 0.000800539 0.000392135 16 1 0.000051458 -0.000498631 0.001061286 17 6 0.000046090 -0.000953816 -0.000601062 18 1 -0.000107799 -0.000214256 0.000008871 19 1 0.000080089 0.000327952 0.000385620 20 1 -0.000134069 0.000270079 -0.000091116 21 6 0.000530470 0.000248841 -0.000015086 22 1 0.000002691 -0.000324469 -0.000229419 23 1 0.000024348 -0.000059392 0.000331639 24 1 -0.000346825 0.000173350 -0.000100617 25 6 -0.000088638 0.000938336 0.000546507 26 1 0.000064054 0.000035343 -0.000007763 27 1 -0.000010192 0.000087908 0.000096613 28 6 0.000034315 0.000464035 0.000222313 29 1 -0.000021839 -0.000045168 -0.000016808 30 1 -0.000005236 0.000054519 0.000009841 31 6 0.000017336 0.000060829 -0.000134536 32 1 0.000012131 0.000013729 0.000049833 33 6 -0.000119061 0.000199550 -0.000005297 34 6 -0.000339379 0.000065327 -0.000016053 35 1 0.000078754 0.000047657 0.000083139 36 1 -0.000162085 0.000035673 0.000110721 37 1 -0.000040839 0.000049649 -0.000044588 38 6 0.000034264 -0.000134976 -0.000143767 39 1 -0.000002112 0.000012261 0.000021490 40 7 -0.000545620 -0.000100544 0.000449341 41 1 0.000877763 -0.001898145 -0.000669799 42 1 -0.000017072 0.000011551 0.000015296 43 6 -0.000030919 0.000075691 -0.000106430 44 1 0.000016372 -0.000004420 0.000031436 45 1 0.000012955 -0.000021396 0.000002121 46 6 0.000011819 0.000008135 -0.000046401 47 6 0.000063089 -0.000047681 0.000034356 48 1 -0.000032873 0.000011966 -0.000040765 49 1 0.000018164 0.000008854 -0.000025643 50 1 -0.000027813 -0.000003749 0.000003041 51 6 0.000019900 0.000002716 -0.000068352 52 1 0.000007316 -0.000008085 0.000020310 53 6 0.000066968 -0.000067076 -0.000038350 54 1 -0.000010723 0.000007112 0.000001288 55 1 -0.000003770 0.000005373 -0.000005380 56 17 0.000057434 -0.000027856 -0.000015242 57 1 0.000111439 -0.000078161 0.000091627 58 1 0.000018369 0.000109971 0.000317634 59 1 0.000379727 0.000372262 -0.000357788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927689 RMS 0.000379578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16146 NET REACTION COORDINATE UP TO THIS POINT = 11.10368 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728384 1.072993 0.684469 2 6 0 -2.835813 -1.200257 -0.130980 3 6 0 -4.028299 -1.145197 -0.797143 4 6 0 -4.200721 -0.279323 -2.003943 5 6 0 -4.841983 1.064190 -1.608606 6 6 0 -3.938388 1.755207 -0.601035 7 1 0 -1.986647 -0.672169 -0.563826 8 1 0 -3.237259 -0.086741 -2.484149 9 1 0 -4.840341 -0.784843 -2.734697 10 1 0 -4.958437 1.697040 -2.491655 11 1 0 -5.846318 0.910376 -1.202430 12 1 0 -2.975867 2.008437 -1.056252 13 6 0 -2.473670 1.378989 1.424418 14 1 0 -1.599813 1.441751 0.775719 15 1 0 -2.621295 2.373881 1.876572 16 1 0 -2.291478 0.686496 2.245716 17 6 0 -4.893294 0.691690 1.524898 18 1 0 -4.634573 -0.067379 2.266394 19 1 0 -5.172809 1.595145 2.088800 20 1 0 -5.767432 0.376451 0.958556 21 6 0 -5.205063 -1.979540 -0.396172 22 1 0 -5.165363 -2.927929 -0.945464 23 1 0 -5.219928 -2.228969 0.664419 24 1 0 -6.152440 -1.507225 -0.665674 25 6 0 -2.524590 -2.174603 0.969915 26 1 0 -3.261578 -2.099641 1.780005 27 1 0 -2.668209 -3.183016 0.559935 28 6 0 -1.112698 -2.070411 1.571613 29 1 0 -1.028836 -1.157190 2.167843 30 1 0 -1.004451 -2.902460 2.278334 31 6 0 0.859009 -1.062507 0.489790 32 1 0 0.653705 -0.216112 1.148735 33 6 0 0.026718 -2.113151 0.579716 34 6 0 0.163011 -3.386006 -0.207599 35 1 0 -0.692075 -3.541644 -0.875268 36 1 0 1.061211 -3.407034 -0.822911 37 1 0 0.197437 -4.250730 0.464188 38 6 0 2.091087 -0.894420 -0.344743 39 1 0 1.957839 -0.040218 -1.022121 40 7 0 -5.350029 4.582287 -0.232768 41 1 0 -4.414192 2.728028 -0.314984 42 1 0 2.265393 -1.767260 -0.978070 43 6 0 3.325262 -0.618726 0.536654 44 1 0 3.096374 0.207163 1.218646 45 1 0 3.507752 -1.501326 1.163111 46 6 0 4.575017 -0.290188 -0.240967 47 6 0 5.135896 -1.405721 -1.076811 48 1 0 6.144555 -1.205250 -1.437475 49 1 0 5.172464 -2.331860 -0.493731 50 1 0 4.506315 -1.605651 -1.951094 51 6 0 5.108299 0.938074 -0.143632 52 1 0 4.629412 1.657154 0.518158 53 6 0 6.320813 1.445545 -0.836459 54 1 0 6.124308 2.393077 -1.339941 55 1 0 6.732232 0.745152 -1.559878 56 17 0 7.647634 1.802024 0.346169 57 1 0 -6.295478 4.541102 -0.597124 58 1 0 -5.406222 5.060460 0.660547 59 1 0 -4.826502 5.192737 -0.853019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3401711 0.0734691 0.0652477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.6414493100 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000007 -0.000083 0.000050 Rot= 1.000000 -0.000009 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95315900 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15881951D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97194969D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442508 -0.001330586 -0.000402894 2 6 -0.000012505 0.001273701 0.000583369 3 6 -0.000118692 0.000351010 -0.000012872 4 6 -0.000040323 -0.000004628 -0.000220564 5 6 0.000261430 0.000175195 -0.000327402 6 6 0.001793413 -0.003192738 -0.000600193 7 1 0.000003474 -0.000106874 -0.000026142 8 1 0.000020898 -0.000027929 0.000036612 9 1 0.000016528 -0.000003844 0.000011590 10 1 0.000002639 -0.000051739 -0.000036275 11 1 0.000026732 -0.000004330 -0.000036865 12 1 -0.000276318 0.000083249 0.000044357 13 6 0.000379493 -0.000437207 0.000012438 14 1 -0.000265366 -0.000079352 0.000563057 15 1 0.000105641 -0.000928250 -0.000773112 16 1 0.000060791 0.000194546 0.000086841 17 6 -0.000378652 -0.000693635 -0.000146877 18 1 -0.000081770 0.000301538 -0.000404088 19 1 0.000206615 -0.000511677 -0.000039255 20 1 0.000093940 0.000339214 0.000085967 21 6 0.000572322 0.000317088 -0.000309681 22 1 0.000028529 -0.000482553 -0.000350590 23 1 0.000015790 -0.000077094 0.000774520 24 1 -0.000332942 0.000273192 -0.000136368 25 6 -0.000053846 0.001257860 0.000592912 26 1 -0.000031007 0.000044103 0.000043382 27 1 -0.000103821 -0.000221373 -0.000040301 28 6 0.000142420 0.000535286 0.000237652 29 1 -0.000042871 -0.000029670 -0.000052715 30 1 0.000002597 0.000002838 0.000018815 31 6 0.000012862 0.000110847 -0.000086853 32 1 0.000007934 -0.000048961 -0.000007949 33 6 -0.000115339 0.000236852 0.000053453 34 6 -0.000446344 0.000218679 0.000345642 35 1 -0.000187791 0.000028822 -0.000121083 36 1 0.000206834 0.000011579 -0.000173048 37 1 -0.000023291 -0.000041426 0.000050047 38 6 0.000045295 -0.000189283 -0.000149470 39 1 -0.000000896 0.000016525 0.000043083 40 7 0.000826992 0.000665567 0.000513927 41 1 -0.001077059 0.002241727 0.000633543 42 1 -0.000014316 0.000023338 0.000008342 43 6 -0.000047698 0.000115017 -0.000108535 44 1 0.000025019 -0.000028755 0.000020729 45 1 0.000011905 -0.000024350 -0.000001968 46 6 0.000010530 0.000011330 -0.000045863 47 6 0.000045651 -0.000051050 0.000016617 48 1 -0.000044198 0.000008180 -0.000037286 49 1 0.000020245 0.000022195 -0.000031990 50 1 -0.000011827 -0.000005714 0.000025848 51 6 0.000026443 0.000013680 -0.000072237 52 1 0.000011613 -0.000019415 0.000010294 53 6 0.000075652 -0.000073440 -0.000045000 54 1 -0.000012535 0.000001815 0.000008132 55 1 -0.000005679 0.000008415 -0.000010650 56 17 0.000056000 -0.000023800 -0.000008920 57 1 -0.000645808 0.000005793 -0.000339105 58 1 0.000051640 0.000040019 0.000045730 59 1 -0.000354466 -0.000239527 0.000289250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192738 RMS 0.000447977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16200 NET REACTION COORDINATE UP TO THIS POINT = 11.26568 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728671 1.064586 0.682358 2 6 0 -2.836554 -1.192597 -0.127821 3 6 0 -4.028284 -1.142659 -0.796923 4 6 0 -4.201026 -0.279799 -2.005650 5 6 0 -4.840288 1.064955 -1.611124 6 6 0 -3.935532 1.749749 -0.601425 7 1 0 -1.987287 -0.665853 -0.562152 8 1 0 -3.237718 -0.089172 -2.486894 9 1 0 -4.841935 -0.786379 -2.734399 10 1 0 -4.953318 1.698179 -2.494344 11 1 0 -5.845683 0.912962 -1.207175 12 1 0 -2.973491 2.004792 -1.055420 13 6 0 -2.473992 1.371586 1.424247 14 1 0 -1.599630 1.435298 0.781997 15 1 0 -2.623139 2.362578 1.872653 16 1 0 -2.291881 0.680157 2.245633 17 6 0 -4.895256 0.686743 1.522062 18 1 0 -4.639625 -0.080872 2.253781 19 1 0 -5.165132 1.583733 2.096677 20 1 0 -5.773289 0.384421 0.954841 21 6 0 -5.203268 -1.979390 -0.396353 22 1 0 -5.158700 -2.929994 -0.946059 23 1 0 -5.218467 -2.226570 0.667079 24 1 0 -6.152711 -1.508927 -0.669194 25 6 0 -2.525847 -2.166332 0.974123 26 1 0 -3.260218 -2.084819 1.787016 27 1 0 -2.677180 -3.175749 0.566827 28 6 0 -1.112072 -2.067055 1.572910 29 1 0 -1.024781 -1.154788 2.169914 30 1 0 -1.005255 -2.900094 2.278726 31 6 0 0.859222 -1.061910 0.488871 32 1 0 0.654942 -0.215060 1.147236 33 6 0 0.026038 -2.111689 0.579884 34 6 0 0.160169 -3.385088 -0.206708 35 1 0 -0.695900 -3.539576 -0.873863 36 1 0 1.058198 -3.408070 -0.822836 37 1 0 0.193127 -4.249579 0.465560 38 6 0 2.091357 -0.895506 -0.345803 39 1 0 1.958420 -0.042745 -1.025026 40 7 0 -5.349376 4.584028 -0.229858 41 1 0 -4.413099 2.730296 -0.311130 42 1 0 2.266026 -1.769708 -0.977175 43 6 0 3.324922 -0.618040 0.535851 44 1 0 3.095262 0.208732 1.216449 45 1 0 3.507401 -1.499631 1.163713 46 6 0 4.575026 -0.290029 -0.241329 47 6 0 5.136074 -1.405870 -1.076658 48 1 0 6.145958 -1.206753 -1.434578 49 1 0 5.169665 -2.332581 -0.494333 50 1 0 4.508383 -1.603996 -1.952679 51 6 0 5.108441 0.938186 -0.144224 52 1 0 4.629391 1.657662 0.516948 53 6 0 6.321279 1.445133 -0.836834 54 1 0 6.125111 2.392400 -1.340931 55 1 0 6.732886 0.744315 -1.559766 56 17 0 7.647675 1.802027 0.346134 57 1 0 -6.297773 4.543081 -0.590705 58 1 0 -5.400609 5.065643 0.661791 59 1 0 -4.831375 5.191966 -0.854744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3405359 0.0734702 0.0652649 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.1464559883 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000025 -0.000026 0.000039 Rot= 1.000000 -0.000002 -0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95328666 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15966908D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98350293D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414047 -0.001361253 -0.000707743 2 6 -0.000141295 0.001046547 0.000408959 3 6 -0.000034378 0.000249695 -0.000060607 4 6 -0.000002156 -0.000202186 -0.000254960 5 6 0.000373040 0.000012076 -0.000390854 6 6 -0.000708155 0.001542456 0.000415302 7 1 -0.000039732 -0.000069735 0.000046529 8 1 0.000002021 0.000008487 0.000017622 9 1 0.000016412 -0.000023558 -0.000021440 10 1 0.000026005 -0.000006394 0.000022348 11 1 -0.000010507 -0.000008588 0.000016286 12 1 0.000059646 -0.000010228 -0.000043971 13 6 -0.001201711 -0.002592678 0.000227446 14 1 0.001290307 -0.000138024 -0.001192477 15 1 -0.000310240 0.001709944 0.000659510 16 1 -0.000084854 -0.000090098 0.000484699 17 6 -0.000157587 -0.001109659 -0.001035066 18 1 -0.000053573 -0.000472642 0.000253900 19 1 -0.000055205 0.000589170 0.000481848 20 1 0.000093337 0.000210303 0.000084220 21 6 -0.000172833 -0.000457759 0.000100841 22 1 -0.000133013 0.000722162 0.000529159 23 1 -0.000096838 0.000102808 -0.000792000 24 1 0.000680475 -0.000347825 0.000212763 25 6 -0.000449999 0.000952447 0.000780872 26 1 0.000233410 -0.000087494 -0.000291387 27 1 0.000094661 0.000362975 0.000221388 28 6 -0.000009686 0.000472208 0.000209766 29 1 -0.000046063 -0.000004221 -0.000024220 30 1 -0.000003890 0.000019312 0.000002128 31 6 0.000055570 0.000056346 -0.000166665 32 1 -0.000005038 0.000044109 0.000069114 33 6 -0.000114163 0.000207361 0.000008228 34 6 -0.000451856 0.000125107 0.000118619 35 1 -0.000047200 0.000042291 -0.000032891 36 1 0.000009582 0.000022269 -0.000030027 37 1 0.000008252 -0.000006989 0.000013477 38 6 0.000065754 -0.000215209 -0.000157037 39 1 -0.000004521 0.000031176 0.000043010 40 7 -0.001013219 -0.000157549 0.000424684 41 1 0.000764710 -0.001613608 -0.000438440 42 1 -0.000021361 0.000026340 0.000007102 43 6 -0.000036686 0.000121288 -0.000123363 44 1 0.000022020 -0.000012270 0.000042774 45 1 0.000012276 -0.000033626 0.000001440 46 6 0.000014555 0.000011806 -0.000053969 47 6 0.000046484 -0.000055294 0.000030344 48 1 -0.000028149 0.000011869 -0.000047103 49 1 0.000021543 0.000022825 -0.000024014 50 1 -0.000026365 -0.000008791 0.000010094 51 6 0.000035792 0.000003239 -0.000098887 52 1 -0.000002027 -0.000006626 0.000030764 53 6 0.000095151 -0.000087720 -0.000058308 54 1 -0.000015596 0.000009187 0.000011133 55 1 -0.000010858 0.000011605 0.000000175 56 17 0.000057787 -0.000021241 -0.000009531 57 1 0.000418032 -0.000104251 0.000368645 58 1 -0.000024382 0.000020078 0.000158466 59 1 0.000602267 0.000538030 -0.000458697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592678 RMS 0.000454927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15999 NET REACTION COORDINATE UP TO THIS POINT = 11.42567 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.727208 1.055080 0.679501 2 6 0 -2.837517 -1.185363 -0.124439 3 6 0 -4.028316 -1.140988 -0.797186 4 6 0 -4.200899 -0.280695 -2.007430 5 6 0 -4.838172 1.065253 -1.613532 6 6 0 -3.934606 1.748863 -0.601928 7 1 0 -1.988124 -0.659856 -0.559637 8 1 0 -3.237603 -0.091369 -2.489019 9 1 0 -4.842707 -0.787696 -2.734925 10 1 0 -4.948617 1.698962 -2.496617 11 1 0 -5.844554 0.915111 -1.211225 12 1 0 -2.971985 2.003226 -1.055152 13 6 0 -2.474923 1.363340 1.425074 14 1 0 -1.596893 1.435502 0.781693 15 1 0 -2.631953 2.355233 1.879963 16 1 0 -2.291428 0.670342 2.244169 17 6 0 -4.895826 0.680874 1.519154 18 1 0 -4.647736 -0.098133 2.243658 19 1 0 -5.154469 1.576097 2.104391 20 1 0 -5.778319 0.393128 0.951191 21 6 0 -5.201720 -1.978966 -0.396162 22 1 0 -5.161654 -2.924182 -0.950296 23 1 0 -5.214346 -2.232323 0.663980 24 1 0 -6.149231 -1.506266 -0.662126 25 6 0 -2.527088 -2.158233 0.978493 26 1 0 -3.259354 -2.074785 1.791762 27 1 0 -2.681305 -3.166730 0.572865 28 6 0 -1.111936 -2.063270 1.574621 29 1 0 -1.021123 -1.151866 2.172231 30 1 0 -1.006513 -2.897291 2.279461 31 6 0 0.859434 -1.061382 0.488055 32 1 0 0.656328 -0.213997 1.146249 33 6 0 0.025074 -2.110184 0.580131 34 6 0 0.157020 -3.384171 -0.206007 35 1 0 -0.701610 -3.538560 -0.870855 36 1 0 1.053504 -3.407613 -0.825471 37 1 0 0.191867 -4.248412 0.467028 38 6 0 2.091663 -0.896483 -0.346726 39 1 0 1.958829 -0.044556 -1.027024 40 7 0 -5.349805 4.585800 -0.228198 41 1 0 -4.408989 2.723569 -0.310196 42 1 0 2.266533 -1.771576 -0.976769 43 6 0 3.324747 -0.617471 0.535171 44 1 0 3.094461 0.209905 1.214880 45 1 0 3.507307 -1.498363 1.164074 46 6 0 4.575135 -0.289905 -0.241684 47 6 0 5.136328 -1.406143 -1.076388 48 1 0 6.146811 -1.207832 -1.433029 49 1 0 5.168338 -2.332928 -0.494218 50 1 0 4.509601 -1.603531 -1.953252 51 6 0 5.108671 0.938267 -0.144857 52 1 0 4.629460 1.658052 0.515913 53 6 0 6.321846 1.444712 -0.837243 54 1 0 6.125859 2.391821 -1.341731 55 1 0 6.733557 0.743571 -1.559774 56 17 0 7.647830 1.802022 0.346013 57 1 0 -6.299655 4.544674 -0.579129 58 1 0 -5.392529 5.068648 0.663092 59 1 0 -4.834246 5.192814 -0.857809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3408602 0.0734697 0.0652802 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.6096995469 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000004 -0.000016 0.000077 Rot= 1.000000 -0.000019 -0.000004 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95342169 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15945934D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98935767D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237553 -0.001446472 -0.000654844 2 6 -0.000305379 0.001100682 0.000320000 3 6 0.000226272 0.000292839 0.000197852 4 6 0.000026620 -0.000071674 -0.000204352 5 6 0.000275400 0.000138914 -0.000343626 6 6 0.000565484 -0.001195071 -0.000027791 7 1 0.000013684 -0.000020551 -0.000008753 8 1 0.000040950 -0.000017350 -0.000017032 9 1 -0.000008765 -0.000041291 -0.000033342 10 1 -0.000013113 -0.000020508 -0.000059336 11 1 -0.000004573 -0.000034250 -0.000028569 12 1 0.000086970 0.000007587 -0.000030433 13 6 0.000401243 0.000387192 -0.000516056 14 1 -0.000873834 -0.000305933 0.000642249 15 1 0.000256217 -0.000803796 -0.000630742 16 1 0.000059608 -0.000338461 0.000639410 17 6 -0.000238890 -0.000968253 -0.000042162 18 1 -0.000112145 0.000291999 -0.000354638 19 1 0.000093433 -0.000277057 -0.000064164 20 1 0.000103510 0.000228455 0.000100669 21 6 0.000690324 0.000485639 0.000188859 22 1 0.000083862 -0.000676191 -0.000404244 23 1 0.000060025 -0.000038723 0.000366883 24 1 -0.000742263 0.000326610 -0.000229668 25 6 0.000033487 0.001291358 0.000531767 26 1 -0.000147669 0.000041356 0.000198893 27 1 -0.000030902 -0.000218505 -0.000083265 28 6 0.000077855 0.000529958 0.000196496 29 1 -0.000000772 -0.000004578 0.000010637 30 1 -0.000004500 0.000027150 0.000021643 31 6 0.000019298 0.000071443 -0.000092011 32 1 0.000012084 -0.000001794 0.000025327 33 6 -0.000132839 0.000247726 -0.000005270 34 6 -0.000468590 0.000015815 -0.000155359 35 1 0.000246975 0.000023971 0.000195133 36 1 -0.000326131 0.000035724 0.000235155 37 1 -0.000007455 0.000143549 -0.000160946 38 6 0.000040565 -0.000144079 -0.000131433 39 1 0.000004752 0.000018009 0.000024466 40 7 0.001277919 0.000498543 0.000716163 41 1 -0.000351335 0.000589779 0.000176214 42 1 -0.000014227 0.000014382 0.000005909 43 6 -0.000026883 0.000069285 -0.000098290 44 1 0.000022362 -0.000025077 0.000014994 45 1 0.000007186 -0.000013926 -0.000009642 46 6 0.000016233 0.000011521 -0.000058066 47 6 0.000033338 -0.000020785 0.000003850 48 1 -0.000017566 0.000015075 -0.000043256 49 1 0.000027660 -0.000009947 -0.000001623 50 1 -0.000033203 -0.000017017 0.000000878 51 6 0.000029751 0.000006709 -0.000076164 52 1 0.000010674 -0.000014474 0.000010914 53 6 0.000073288 -0.000052655 -0.000048321 54 1 -0.000006825 0.000000703 0.000004129 55 1 -0.000003483 0.000004175 -0.000006033 56 17 0.000061137 -0.000027376 -0.000007837 57 1 -0.001158533 -0.000034412 -0.000486980 58 1 -0.000020786 0.000039986 0.000271772 59 1 -0.000165060 -0.000115933 0.000013984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446472 RMS 0.000344539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16131 NET REACTION COORDINATE UP TO THIS POINT = 11.58698 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.725798 1.044870 0.676809 2 6 0 -2.838659 -1.177753 -0.121187 3 6 0 -4.028430 -1.138257 -0.796711 4 6 0 -4.200691 -0.281449 -2.009463 5 6 0 -4.836230 1.065546 -1.616402 6 6 0 -3.932560 1.745516 -0.602664 7 1 0 -1.989163 -0.653588 -0.557827 8 1 0 -3.237410 -0.093754 -2.491837 9 1 0 -4.843427 -0.789761 -2.735377 10 1 0 -4.944654 1.699818 -2.499342 11 1 0 -5.843318 0.916551 -1.215438 12 1 0 -2.968656 1.999014 -1.054607 13 6 0 -2.476163 1.356420 1.426176 14 1 0 -1.598840 1.418873 0.788908 15 1 0 -2.628330 2.347690 1.870417 16 1 0 -2.298290 0.668275 2.250942 17 6 0 -4.896751 0.674591 1.516242 18 1 0 -4.654111 -0.109002 2.237136 19 1 0 -5.148461 1.568981 2.105626 20 1 0 -5.781904 0.396403 0.948407 21 6 0 -5.200400 -1.978200 -0.396313 22 1 0 -5.157890 -2.923234 -0.954163 23 1 0 -5.210659 -2.235229 0.663019 24 1 0 -6.151086 -1.507003 -0.661359 25 6 0 -2.528110 -2.149849 0.982634 26 1 0 -3.258700 -2.064061 1.797533 27 1 0 -2.685649 -3.158127 0.577555 28 6 0 -1.111635 -2.059139 1.576330 29 1 0 -1.016998 -1.148810 2.175250 30 1 0 -1.007554 -2.894350 2.280038 31 6 0 0.859599 -1.060821 0.487212 32 1 0 0.658065 -0.213076 1.145459 33 6 0 0.023739 -2.108392 0.580146 34 6 0 0.153830 -3.383055 -0.205140 35 1 0 -0.703534 -3.537985 -0.869941 36 1 0 1.050076 -3.407058 -0.823145 37 1 0 0.188493 -4.246757 0.468034 38 6 0 2.091880 -0.897368 -0.347749 39 1 0 1.959311 -0.046261 -1.029133 40 7 0 -5.349444 4.587985 -0.224960 41 1 0 -4.405850 2.719049 -0.308341 42 1 0 2.266891 -1.773294 -0.976594 43 6 0 3.324559 -0.617104 0.534367 44 1 0 3.093722 0.210754 1.213272 45 1 0 3.507178 -1.497371 1.164109 46 6 0 4.575204 -0.289823 -0.242160 47 6 0 5.136571 -1.406419 -1.076242 48 1 0 6.147109 -1.208341 -1.432695 49 1 0 5.168426 -2.332921 -0.493688 50 1 0 4.510104 -1.604171 -1.953123 51 6 0 5.108858 0.938310 -0.145514 52 1 0 4.629561 1.658375 0.514873 53 6 0 6.322343 1.444356 -0.837667 54 1 0 6.126617 2.391286 -1.342580 55 1 0 6.734242 0.742903 -1.559792 56 17 0 7.647904 1.802023 0.345922 57 1 0 -6.304262 4.547019 -0.570823 58 1 0 -5.385008 5.075301 0.664739 59 1 0 -4.839530 5.190017 -0.862389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3412154 0.0734701 0.0652979 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.1361001503 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000006 -0.000086 0.000025 Rot= 1.000000 0.000006 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95354990 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15868889D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99814914D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330477 -0.001410148 -0.000642138 2 6 -0.000068884 0.001236887 0.000581961 3 6 -0.000187012 0.000264365 -0.000208713 4 6 0.000024017 -0.000157900 -0.000248250 5 6 0.000353748 0.000097259 -0.000282640 6 6 0.000733871 -0.001227077 -0.000004431 7 1 -0.000011504 -0.000052612 -0.000017037 8 1 0.000006893 -0.000033771 0.000018036 9 1 0.000044894 -0.000003458 0.000057695 10 1 0.000027217 -0.000038324 -0.000043899 11 1 -0.000010043 -0.000008982 -0.000018860 12 1 -0.000150584 0.000033988 0.000016333 13 6 -0.001070073 -0.003033811 0.000150760 14 1 0.001775346 -0.000122496 -0.001312660 15 1 -0.000519670 0.002233943 0.000732947 16 1 0.000010655 -0.000272831 0.000541666 17 6 -0.000083286 -0.000525543 -0.000127823 18 1 -0.000016188 0.000118709 -0.000222212 19 1 0.000131976 -0.000268153 -0.000043470 20 1 -0.000074633 0.000050364 -0.000087374 21 6 -0.000070716 -0.000072293 -0.000541183 22 1 0.000006461 0.000282509 0.000141391 23 1 -0.000065388 0.000035811 0.000283372 24 1 0.000411528 -0.000148600 0.000098210 25 6 -0.000090741 0.001182188 0.000627957 26 1 -0.000049090 0.000030132 0.000042600 27 1 -0.000038080 -0.000186939 -0.000021485 28 6 0.000076103 0.000626410 0.000275509 29 1 -0.000046905 -0.000081231 -0.000091441 30 1 -0.000021033 0.000045144 -0.000005113 31 6 0.000014656 0.000090677 -0.000085376 32 1 0.000008354 -0.000011704 0.000015060 33 6 -0.000167105 0.000293803 0.000062075 34 6 -0.000384053 0.000214065 0.000389866 35 1 -0.000265598 0.000035881 -0.000132314 36 1 0.000215688 -0.000011321 -0.000218860 37 1 -0.000033106 -0.000004397 0.000033083 38 6 0.000032319 -0.000122516 -0.000126269 39 1 0.000000006 0.000010719 0.000019355 40 7 -0.001562173 -0.000092885 0.000347760 41 1 -0.000250068 0.000638206 0.000211617 42 1 -0.000014552 0.000008317 0.000007094 43 6 -0.000015658 0.000050833 -0.000109913 44 1 0.000016848 -0.000015014 0.000015377 45 1 0.000008389 -0.000022430 -0.000000902 46 6 0.000017648 0.000008444 -0.000066378 47 6 0.000036673 -0.000006542 0.000026531 48 1 0.000013989 0.000025841 -0.000054597 49 1 0.000025941 -0.000033418 0.000015380 50 1 -0.000059603 -0.000023502 -0.000036068 51 6 0.000032141 -0.000000186 -0.000081149 52 1 0.000003510 -0.000011214 0.000011732 53 6 0.000073557 -0.000051218 -0.000046086 54 1 -0.000009263 0.000002611 0.000001215 55 1 -0.000004432 0.000004571 -0.000004056 56 17 0.000062619 -0.000030079 -0.000005786 57 1 0.001109697 0.000019012 0.000657887 58 1 -0.000056805 -0.000052515 -0.000209575 59 1 0.000451979 0.000492424 -0.000286413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033811 RMS 0.000462881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16337 NET REACTION COORDINATE UP TO THIS POINT = 11.75035 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.725447 1.035986 0.673971 2 6 0 -2.839789 -1.170000 -0.117749 3 6 0 -4.028511 -1.136308 -0.797031 4 6 0 -4.200383 -0.282180 -2.011117 5 6 0 -4.833930 1.066222 -1.618685 6 6 0 -3.930223 1.741733 -0.602732 7 1 0 -1.990152 -0.647548 -0.556070 8 1 0 -3.237056 -0.096569 -2.494191 9 1 0 -4.844189 -0.791218 -2.735298 10 1 0 -4.938779 1.700478 -2.502183 11 1 0 -5.842301 0.918788 -1.220240 12 1 0 -2.966647 1.996653 -1.053701 13 6 0 -2.476677 1.348042 1.427181 14 1 0 -1.593527 1.415730 0.788898 15 1 0 -2.637030 2.344186 1.874467 16 1 0 -2.299465 0.659334 2.253068 17 6 0 -4.897821 0.669447 1.513481 18 1 0 -4.658146 -0.121429 2.226740 19 1 0 -5.141980 1.559502 2.111106 20 1 0 -5.786007 0.401110 0.944462 21 6 0 -5.198959 -1.977934 -0.396943 22 1 0 -5.153099 -2.923356 -0.954510 23 1 0 -5.210466 -2.232425 0.664600 24 1 0 -6.149482 -1.507939 -0.664113 25 6 0 -2.529431 -2.141898 0.986841 26 1 0 -3.257668 -2.050753 1.803986 27 1 0 -2.693058 -3.150891 0.584293 28 6 0 -1.111451 -2.055193 1.577634 29 1 0 -1.014094 -1.145530 2.176169 30 1 0 -1.008929 -2.890521 2.281146 31 6 0 0.859829 -1.059998 0.486642 32 1 0 0.659741 -0.211985 1.144918 33 6 0 0.022819 -2.106519 0.580423 34 6 0 0.150672 -3.381688 -0.204381 35 1 0 -0.709708 -3.536090 -0.866638 36 1 0 1.045306 -3.406826 -0.825864 37 1 0 0.186112 -4.244968 0.469269 38 6 0 2.092084 -0.898106 -0.348599 39 1 0 1.959813 -0.047952 -1.031229 40 7 0 -5.350112 4.589109 -0.223117 41 1 0 -4.403499 2.718615 -0.303874 42 1 0 2.266973 -1.775081 -0.976055 43 6 0 3.324501 -0.616806 0.533596 44 1 0 3.093267 0.211499 1.211817 45 1 0 3.507179 -1.496582 1.164056 46 6 0 4.575352 -0.289792 -0.242670 47 6 0 5.136793 -1.406685 -1.076296 48 1 0 6.146908 -1.208254 -1.433973 49 1 0 5.169764 -2.332784 -0.493036 50 1 0 4.509574 -1.605535 -1.952506 51 6 0 5.109125 0.938301 -0.146137 52 1 0 4.629712 1.658573 0.513933 53 6 0 6.322896 1.443999 -0.838052 54 1 0 6.127412 2.390755 -1.343397 55 1 0 6.734964 0.742264 -1.559813 56 17 0 7.648112 1.801892 0.345847 57 1 0 -6.307253 4.547197 -0.551837 58 1 0 -5.372949 5.080616 0.664089 59 1 0 -4.846171 5.190148 -0.868739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3415917 0.0734687 0.0653146 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.5905963234 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000024 0.000084 Rot= 1.000000 -0.000008 -0.000005 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95367246 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15879849D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638576 -0.001551524 -0.000170472 2 6 -0.000268739 0.000932920 0.000347872 3 6 0.000114400 0.000246426 0.000057768 4 6 0.000075354 -0.000158918 -0.000310868 5 6 0.000309986 0.000014165 -0.000464183 6 6 -0.000561179 0.001264787 0.000387223 7 1 -0.000017342 0.000002229 0.000043160 8 1 -0.000016992 0.000012001 0.000009997 9 1 -0.000012690 -0.000005740 -0.000027596 10 1 0.000010797 -0.000018344 0.000073066 11 1 0.000033123 0.000018576 -0.000014511 12 1 0.000113056 -0.000021113 -0.000032037 13 6 0.000520456 0.000705526 -0.000023170 14 1 -0.001283268 -0.000349405 0.001043644 15 1 0.000447805 -0.001605593 -0.000936160 16 1 -0.000022016 0.000242444 -0.000102532 17 6 -0.000381970 -0.000869791 -0.000633498 18 1 -0.000117172 -0.000144693 0.000033979 19 1 0.000041504 0.000044310 0.000043941 20 1 0.000214051 0.000107854 0.000206889 21 6 -0.000007630 -0.000231908 0.000368327 22 1 -0.000066650 0.000397894 0.000393000 23 1 -0.000043476 0.000092816 -0.000824235 24 1 0.000287362 -0.000219579 0.000052192 25 6 -0.000449169 0.001063722 0.000703660 26 1 0.000140657 -0.000074210 -0.000168592 27 1 0.000073080 0.000232682 0.000108311 28 6 -0.000034657 0.000494367 0.000100705 29 1 0.000026977 0.000149700 0.000099390 30 1 0.000027695 -0.000053611 0.000050185 31 6 0.000051269 0.000119845 -0.000077920 32 1 -0.000004798 0.000017202 0.000014841 33 6 -0.000124208 0.000227059 -0.000004246 34 6 -0.000561273 0.000197343 -0.000119522 35 1 0.000126667 0.000043971 0.000104696 36 1 -0.000152201 0.000015254 0.000081198 37 1 0.000016246 -0.000019319 0.000010041 38 6 0.000040236 -0.000134288 -0.000121192 39 1 0.000000771 0.000012340 0.000019982 40 7 0.002066063 0.000842788 0.000668029 41 1 0.000622471 -0.001388964 -0.000507575 42 1 -0.000012523 0.000022806 0.000014391 43 6 -0.000003455 0.000025777 -0.000109439 44 1 0.000014693 -0.000014989 0.000014282 45 1 0.000002188 -0.000008751 -0.000004747 46 6 0.000029654 -0.000002408 -0.000083599 47 6 0.000042872 -0.000033957 -0.000027602 48 1 -0.000032790 0.000016338 -0.000027580 49 1 0.000024039 0.000003700 -0.000003064 50 1 -0.000024157 -0.000017389 0.000010074 51 6 0.000033891 -0.000008707 -0.000087523 52 1 0.000003254 -0.000008399 0.000010692 53 6 0.000075804 -0.000048697 -0.000051581 54 1 -0.000006443 0.000004059 0.000009096 55 1 -0.000006169 0.000006361 0.000000254 56 17 0.000057162 -0.000029080 -0.000008894 57 1 -0.001551000 -0.000044180 -0.000825114 58 1 0.000067719 0.000005760 0.000419406 59 1 -0.000587913 -0.000519466 0.000267162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066063 RMS 0.000421540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16178 NET REACTION COORDINATE UP TO THIS POINT = 11.91214 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723835 1.026317 0.672285 2 6 0 -2.840886 -1.163710 -0.114854 3 6 0 -4.028490 -1.135035 -0.797471 4 6 0 -4.200048 -0.283382 -2.013093 5 6 0 -4.831614 1.066131 -1.621242 6 6 0 -3.929338 1.740643 -0.602802 7 1 0 -1.991359 -0.641528 -0.553449 8 1 0 -3.236867 -0.099162 -2.496804 9 1 0 -4.845077 -0.792718 -2.735905 10 1 0 -4.933327 1.701106 -2.504531 11 1 0 -5.841230 0.920956 -1.225013 12 1 0 -2.964080 1.993213 -1.052650 13 6 0 -2.477097 1.341718 1.427071 14 1 0 -1.593629 1.396451 0.795768 15 1 0 -2.633178 2.339253 1.857997 16 1 0 -2.305127 0.662809 2.260390 17 6 0 -4.898706 0.663511 1.510656 18 1 0 -4.666096 -0.134714 2.219251 19 1 0 -5.135727 1.551081 2.114320 20 1 0 -5.788725 0.404877 0.941399 21 6 0 -5.197729 -1.977411 -0.396855 22 1 0 -5.154005 -2.919965 -0.956113 23 1 0 -5.207943 -2.235268 0.662026 24 1 0 -6.147117 -1.506690 -0.661114 25 6 0 -2.530848 -2.134409 0.990945 26 1 0 -3.257083 -2.040680 1.808932 27 1 0 -2.697363 -3.142759 0.590067 28 6 0 -1.111403 -2.051308 1.579208 29 1 0 -1.010261 -1.141908 2.178395 30 1 0 -1.009927 -2.887377 2.282220 31 6 0 0.860021 -1.059328 0.486107 32 1 0 0.661022 -0.210816 1.144003 33 6 0 0.021839 -2.104889 0.580646 34 6 0 0.147125 -3.380469 -0.203915 35 1 0 -0.717315 -3.535610 -0.861440 36 1 0 1.038555 -3.405434 -0.830886 37 1 0 0.186735 -4.243303 0.470718 38 6 0 2.092312 -0.898809 -0.349276 39 1 0 1.960390 -0.049499 -1.033022 40 7 0 -5.349238 4.591511 -0.220154 41 1 0 -4.398791 2.710656 -0.306293 42 1 0 2.267119 -1.776685 -0.975445 43 6 0 3.324511 -0.616680 0.532969 44 1 0 3.092963 0.211969 1.210626 45 1 0 3.507223 -1.496026 1.163975 46 6 0 4.575486 -0.289783 -0.243143 47 6 0 5.137007 -1.406879 -1.076367 48 1 0 6.145954 -1.207355 -1.436442 49 1 0 5.172636 -2.332120 -0.491970 50 1 0 4.508316 -1.607928 -1.950948 51 6 0 5.109286 0.938301 -0.146667 52 1 0 4.629765 1.658695 0.513174 53 6 0 6.323272 1.443860 -0.838329 54 1 0 6.127954 2.390519 -1.343903 55 1 0 6.735586 0.741988 -1.559806 56 17 0 7.648104 1.802040 0.345861 57 1 0 -6.312772 4.549465 -0.540684 58 1 0 -5.360700 5.084640 0.667388 59 1 0 -4.856356 5.189203 -0.874400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3418899 0.0734709 0.0653309 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.0968288582 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000025 -0.000063 -0.000001 Rot= 1.000000 0.000008 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95380232 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15571656D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030506 -0.001455414 -0.000887708 2 6 -0.000283212 0.001220399 0.000497941 3 6 0.000112444 0.000312927 0.000112159 4 6 0.000022817 -0.000068244 -0.000272603 5 6 0.000378051 0.000150030 -0.000354797 6 6 0.001445429 -0.002635378 -0.000573636 7 1 0.000028844 -0.000061523 -0.000047398 8 1 0.000025396 -0.000014429 0.000001677 9 1 0.000002204 -0.000025658 -0.000019569 10 1 -0.000016839 -0.000052269 0.000003706 11 1 0.000047296 -0.000027169 -0.000023634 12 1 -0.000121295 0.000005114 0.000018171 13 6 -0.000858902 -0.002165058 -0.000006798 14 1 0.001091668 -0.000084597 -0.000986507 15 1 -0.000186089 0.001642367 0.000595601 16 1 -0.000086707 -0.000371806 0.000674681 17 6 0.000113408 -0.001278817 -0.000034901 18 1 -0.000026938 0.000275844 -0.000217828 19 1 0.000031507 0.000160559 0.000090318 20 1 -0.000178173 0.000070823 -0.000157403 21 6 0.000467538 0.000452965 0.000000054 22 1 0.000094476 -0.000499380 -0.000284366 23 1 0.000036732 -0.000038097 0.000344475 24 1 -0.000531748 0.000164326 -0.000168293 25 6 -0.000065809 0.001310333 0.000666596 26 1 -0.000039683 -0.000011721 0.000052220 27 1 -0.000014632 -0.000193599 -0.000059755 28 6 0.000065128 0.000728348 0.000315471 29 1 -0.000073891 -0.000126467 -0.000077413 30 1 -0.000000308 0.000020737 -0.000003712 31 6 0.000041389 0.000104438 -0.000117065 32 1 -0.000001300 0.000024460 0.000053362 33 6 -0.000179328 0.000308483 -0.000015173 34 6 -0.000586730 0.000055710 -0.000263585 35 1 0.000372884 0.000008409 0.000264422 36 1 -0.000419260 0.000035896 0.000319180 37 1 0.000010473 0.000143969 -0.000200982 38 6 0.000037945 -0.000140576 -0.000130350 39 1 -0.000003039 0.000014294 0.000025041 40 7 -0.001644385 -0.000065837 0.000782282 41 1 -0.000861910 0.001769616 0.000706142 42 1 -0.000009470 0.000006588 0.000001210 43 6 0.000003644 0.000032094 -0.000119160 44 1 0.000010659 -0.000006599 0.000022727 45 1 0.000008050 -0.000021407 0.000007974 46 6 0.000023636 -0.000008970 -0.000091841 47 6 0.000021918 -0.000020323 -0.000015010 48 1 0.000020456 0.000021083 -0.000040715 49 1 0.000022798 -0.000020574 0.000019381 50 1 -0.000042864 -0.000018830 -0.000018268 51 6 0.000039152 -0.000013646 -0.000095431 52 1 -0.000001625 -0.000005115 0.000014257 53 6 0.000076733 -0.000042718 -0.000049319 54 1 -0.000013047 0.000005764 0.000003535 55 1 -0.000006646 0.000006718 -0.000003119 56 17 0.000060006 -0.000032870 -0.000000638 57 1 0.001087834 0.000034663 0.000700316 58 1 -0.000126215 -0.000190298 -0.000517139 59 1 0.000610034 0.000610433 -0.000438785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635378 RMS 0.000496945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16027 NET REACTION COORDINATE UP TO THIS POINT = 12.07241 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722451 1.016868 0.668857 2 6 0 -2.842374 -1.156213 -0.111363 3 6 0 -4.028821 -1.132280 -0.797048 4 6 0 -4.199715 -0.283930 -2.015157 5 6 0 -4.829329 1.066575 -1.623730 6 6 0 -3.925931 1.735598 -0.603914 7 1 0 -1.992390 -0.636578 -0.552274 8 1 0 -3.236369 -0.101558 -2.499314 9 1 0 -4.845521 -0.794415 -2.736530 10 1 0 -4.929602 1.701988 -2.506592 11 1 0 -5.839096 0.922127 -1.228204 12 1 0 -2.961135 1.990275 -1.052595 13 6 0 -2.478562 1.334910 1.429066 14 1 0 -1.590581 1.383634 0.798981 15 1 0 -2.632991 2.338417 1.854845 16 1 0 -2.314236 0.659853 2.268569 17 6 0 -4.899236 0.658009 1.508195 18 1 0 -4.670494 -0.142409 2.214816 19 1 0 -5.130236 1.547295 2.113428 20 1 0 -5.791895 0.406137 0.938850 21 6 0 -5.196736 -1.976745 -0.397418 22 1 0 -5.148125 -2.920498 -0.957802 23 1 0 -5.206225 -2.235735 0.661402 24 1 0 -6.149383 -1.509724 -0.663595 25 6 0 -2.531821 -2.126895 0.994653 26 1 0 -3.256574 -2.032757 1.813493 27 1 0 -2.700155 -3.134822 0.593633 28 6 0 -1.111470 -2.046940 1.580915 29 1 0 -1.008035 -1.138604 2.180704 30 1 0 -1.010840 -2.883957 2.282960 31 6 0 0.860151 -1.058456 0.485504 32 1 0 0.662969 -0.209745 1.143916 33 6 0 0.020177 -2.102625 0.580651 34 6 0 0.143666 -3.378804 -0.203249 35 1 0 -0.718739 -3.534675 -0.860711 36 1 0 1.034605 -3.403922 -0.828147 37 1 0 0.183403 -4.241352 0.470895 38 6 0 2.092491 -0.899502 -0.350119 39 1 0 1.960864 -0.050794 -1.034661 40 7 0 -5.349969 4.592502 -0.217630 41 1 0 -4.397138 2.710238 -0.299891 42 1 0 2.267101 -1.778114 -0.975322 43 6 0 3.324534 -0.616565 0.532184 44 1 0 3.092660 0.212406 1.209365 45 1 0 3.507346 -1.495488 1.163815 46 6 0 4.575638 -0.289817 -0.243798 47 6 0 5.137269 -1.407166 -1.076533 48 1 0 6.145261 -1.206616 -1.438886 49 1 0 5.175459 -2.331494 -0.490735 50 1 0 4.507113 -1.610498 -1.949581 51 6 0 5.109553 0.938220 -0.147309 52 1 0 4.629885 1.658703 0.512359 53 6 0 6.323765 1.443664 -0.838679 54 1 0 6.128491 2.390328 -1.344289 55 1 0 6.736207 0.741794 -1.560067 56 17 0 7.648327 1.801857 0.345807 57 1 0 -6.316945 4.550079 -0.520423 58 1 0 -5.347561 5.091070 0.666208 59 1 0 -4.863730 5.187067 -0.882392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3422696 0.0734696 0.0653489 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.5655094629 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000016 -0.000009 0.000083 Rot= 1.000000 -0.000002 -0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95394865 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15513048D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007671 -0.001674908 -0.000132413 2 6 -0.000140679 0.001203192 0.000502778 3 6 -0.000193712 0.000167739 -0.000259800 4 6 0.000085645 -0.000300627 -0.000256603 5 6 0.000429500 -0.000010002 -0.000338757 6 6 -0.000586729 0.001184651 0.000662428 7 1 -0.000037256 -0.000040403 0.000018604 8 1 -0.000005651 -0.000011837 0.000016504 9 1 0.000025766 0.000007714 0.000045189 10 1 0.000021690 0.000031488 -0.000081508 11 1 -0.000079948 0.000003017 0.000026278 12 1 0.000121994 0.000008201 -0.000046427 13 6 0.000236852 -0.000705322 0.000069521 14 1 -0.000185045 -0.000217316 0.000341636 15 1 -0.000029167 -0.000282008 -0.000344351 16 1 0.000102436 0.000088262 -0.000055962 17 6 -0.000324383 -0.000249911 -0.000423374 18 1 0.000006548 0.000063431 -0.000048428 19 1 0.000100956 -0.000475615 -0.000199806 20 1 0.000150028 0.000052766 0.000093224 21 6 -0.000168179 -0.000190679 -0.000594400 22 1 0.000001883 0.000440147 0.000262411 23 1 -0.000089537 0.000043638 0.000178837 24 1 0.000554975 -0.000222115 0.000126861 25 6 -0.000057565 0.001193070 0.000531621 26 1 -0.000163308 0.000048167 0.000175327 27 1 -0.000038070 -0.000226784 -0.000081678 28 6 0.000023953 0.000606875 0.000195395 29 1 0.000005767 0.000040949 -0.000003544 30 1 -0.000018885 0.000035417 -0.000009066 31 6 -0.000012729 0.000126693 -0.000033708 32 1 0.000005189 -0.000035983 -0.000019446 33 6 -0.000190364 0.000362391 0.000104445 34 6 -0.000466233 0.000377768 0.000589889 35 1 -0.000454639 0.000003416 -0.000270827 36 1 0.000439568 -0.000016669 -0.000376487 37 1 -0.000027748 -0.000061374 0.000118725 38 6 0.000021193 -0.000115690 -0.000102268 39 1 0.000001292 0.000008039 0.000007592 40 7 0.000927132 0.000706280 0.000383036 41 1 0.000721479 -0.001373249 -0.000548788 42 1 -0.000009116 0.000010705 0.000003184 43 6 0.000003292 0.000003544 -0.000111128 44 1 0.000010791 -0.000011988 0.000005673 45 1 0.000003655 -0.000009763 -0.000008230 46 6 0.000022921 -0.000008548 -0.000092002 47 6 0.000054509 -0.000044866 -0.000026493 48 1 -0.000024214 0.000006612 -0.000028163 49 1 0.000020214 0.000000523 -0.000007441 50 1 -0.000018446 -0.000013308 0.000004043 51 6 0.000028610 -0.000014421 -0.000086903 52 1 0.000006591 -0.000009821 0.000004786 53 6 0.000059151 -0.000020116 -0.000046556 54 1 -0.000001108 -0.000000139 0.000005352 55 1 -0.000002209 0.000003777 -0.000004444 56 17 0.000052584 -0.000037661 -0.000005916 57 1 -0.000532139 -0.000009030 -0.000318585 58 1 0.000049152 -0.000012948 0.000131773 59 1 -0.000445928 -0.000425372 0.000358393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001674908 RMS 0.000328315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16110 NET REACTION COORDINATE UP TO THIS POINT = 12.23351 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721296 1.006158 0.667068 2 6 0 -2.843858 -1.148529 -0.107745 3 6 0 -4.029031 -1.131173 -0.798028 4 6 0 -4.199073 -0.285323 -2.017143 5 6 0 -4.826760 1.066547 -1.626048 6 6 0 -3.924778 1.733904 -0.603414 7 1 0 -1.993571 -0.631192 -0.550572 8 1 0 -3.235568 -0.104438 -2.501352 9 1 0 -4.845792 -0.795821 -2.737304 10 1 0 -4.924144 1.702246 -2.509275 11 1 0 -5.837879 0.923815 -1.232617 12 1 0 -2.958314 1.986174 -1.051160 13 6 0 -2.477890 1.326939 1.428517 14 1 0 -1.586763 1.367485 0.803405 15 1 0 -2.633685 2.334956 1.841210 16 1 0 -2.316535 0.660314 2.274798 17 6 0 -4.900218 0.652756 1.505400 18 1 0 -4.675267 -0.148411 2.212037 19 1 0 -5.128318 1.540604 2.111189 20 1 0 -5.793090 0.404669 0.935877 21 6 0 -5.195472 -1.976661 -0.398056 22 1 0 -5.144545 -2.920645 -0.956324 23 1 0 -5.207345 -2.231624 0.663193 24 1 0 -6.146527 -1.510506 -0.666743 25 6 0 -2.533324 -2.119291 0.998654 26 1 0 -3.256471 -2.022214 1.819315 27 1 0 -2.705756 -3.127482 0.598392 28 6 0 -1.111654 -2.042541 1.582349 29 1 0 -1.005744 -1.134553 2.181896 30 1 0 -1.012297 -2.879690 2.284210 31 6 0 0.860286 -1.057368 0.485209 32 1 0 0.664482 -0.208447 1.143595 33 6 0 0.019036 -2.100339 0.581135 34 6 0 0.140183 -3.376897 -0.202510 35 1 0 -0.727027 -3.532949 -0.856037 36 1 0 1.028720 -3.402377 -0.833444 37 1 0 0.182796 -4.239094 0.472331 38 6 0 2.092567 -0.899928 -0.350742 39 1 0 1.961291 -0.051508 -1.035715 40 7 0 -5.349800 4.594737 -0.214538 41 1 0 -4.391139 2.703296 -0.300622 42 1 0 2.266654 -1.779038 -0.975343 43 6 0 3.324680 -0.616793 0.531470 44 1 0 3.092783 0.212119 1.208714 45 1 0 3.507629 -1.495732 1.163071 46 6 0 4.575821 -0.289965 -0.244436 47 6 0 5.137510 -1.407463 -1.076883 48 1 0 6.144136 -1.205652 -1.442221 49 1 0 5.178802 -2.330927 -0.489942 50 1 0 4.505500 -1.613156 -1.948050 51 6 0 5.109763 0.938056 -0.147859 52 1 0 4.630091 1.658445 0.511908 53 6 0 6.324111 1.443608 -0.838950 54 1 0 6.128825 2.390354 -1.344396 55 1 0 6.736732 0.741918 -1.560412 56 17 0 7.648382 1.801830 0.345842 57 1 0 -6.321530 4.550126 -0.506328 58 1 0 -5.336554 5.097281 0.667435 59 1 0 -4.873122 5.185490 -0.888388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3426327 0.0734709 0.0653669 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.0848150865 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000010 -0.000021 -0.000002 Rot= 1.000000 0.000017 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95408875 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15203934D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501151 -0.001610809 -0.000809635 2 6 -0.000465777 0.001101562 0.000315800 3 6 0.000219949 0.000268108 0.000242915 4 6 0.000090568 -0.000018948 -0.000292724 5 6 0.000311595 0.000069914 -0.000325678 6 6 0.001189543 -0.001944679 -0.000451729 7 1 -0.000030228 0.000016952 0.000036565 8 1 0.000018635 -0.000004636 -0.000024177 9 1 -0.000048395 -0.000043431 -0.000052991 10 1 0.000022500 -0.000042359 0.000034903 11 1 0.000049716 0.000005754 -0.000051888 12 1 -0.000115307 -0.000033590 0.000042311 13 6 -0.000290154 -0.000803556 0.000152353 14 1 -0.000031822 -0.000084308 -0.000166897 15 1 0.000139472 0.000048344 0.000037084 16 1 -0.000104775 -0.000042132 0.000225976 17 6 0.000067404 -0.000908858 -0.000286708 18 1 0.000003650 -0.000166661 0.000040882 19 1 -0.000009434 0.000341226 0.000147646 20 1 -0.000182981 -0.000052116 -0.000154324 21 6 0.000215936 0.000043984 0.000726765 22 1 0.000024480 -0.000022107 0.000133511 23 1 0.000039054 0.000079727 -0.000836205 24 1 -0.000173874 -0.000042239 -0.000119121 25 6 -0.000371989 0.000997480 0.000626651 26 1 0.000081439 -0.000011967 -0.000087757 27 1 0.000056726 0.000156920 0.000082475 28 6 -0.000060895 0.000586503 0.000155785 29 1 0.000033932 0.000094470 0.000065496 30 1 0.000009466 -0.000028322 0.000043107 31 6 0.000044874 0.000161179 -0.000051905 32 1 0.000008500 0.000028594 0.000013379 33 6 -0.000164330 0.000294384 -0.000008115 34 6 -0.000597257 0.000194411 -0.000357983 35 1 0.000314187 0.000038618 0.000231438 36 1 -0.000382680 0.000021559 0.000285616 37 1 0.000019748 0.000041647 -0.000051658 38 6 0.000014877 -0.000047917 -0.000086110 39 1 0.000003797 -0.000000122 -0.000003312 40 7 -0.000575699 0.000335676 0.000578280 41 1 -0.000614423 0.001166494 0.000430576 42 1 -0.000005621 -0.000002501 0.000007802 43 6 0.000024478 -0.000037365 -0.000098279 44 1 0.000005720 -0.000010140 -0.000003896 45 1 -0.000001839 0.000000512 -0.000005578 46 6 0.000031492 -0.000026185 -0.000100876 47 6 0.000028873 -0.000032905 -0.000070475 48 1 -0.000005167 0.000010230 -0.000018285 49 1 0.000018936 -0.000001162 0.000007049 50 1 -0.000012983 -0.000015234 0.000007679 51 6 0.000032811 -0.000025936 -0.000076660 52 1 0.000000306 -0.000003564 -0.000003111 53 6 0.000049179 -0.000006272 -0.000042315 54 1 -0.000001429 -0.000000189 -0.000001123 55 1 -0.000000449 0.000002379 0.000003079 56 17 0.000048354 -0.000048833 -0.000009658 57 1 0.000608177 0.000091798 0.000229755 58 1 -0.000039750 -0.000116076 -0.000312315 59 1 -0.000042270 0.000036696 0.000056610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944679 RMS 0.000341526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16399 NET REACTION COORDINATE UP TO THIS POINT = 12.39750 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718795 0.995117 0.663328 2 6 0 -2.845897 -1.140822 -0.104050 3 6 0 -4.029509 -1.128764 -0.797708 4 6 0 -4.198594 -0.286380 -2.019418 5 6 0 -4.824273 1.066400 -1.628687 6 6 0 -3.921250 1.728672 -0.604634 7 1 0 -1.995245 -0.625595 -0.548330 8 1 0 -3.234866 -0.107231 -2.503872 9 1 0 -4.846178 -0.798118 -2.738116 10 1 0 -4.919662 1.702553 -2.511612 11 1 0 -5.835894 0.924916 -1.236340 12 1 0 -2.955329 1.982460 -1.051677 13 6 0 -2.478950 1.320567 1.429724 14 1 0 -1.585721 1.354525 0.807115 15 1 0 -2.632399 2.331306 1.836013 16 1 0 -2.323534 0.658065 2.281183 17 6 0 -4.900347 0.647535 1.502853 18 1 0 -4.680132 -0.155749 2.208994 19 1 0 -5.122673 1.538002 2.108659 20 1 0 -5.795182 0.404713 0.933342 21 6 0 -5.194559 -1.975755 -0.398149 22 1 0 -5.140355 -2.919811 -0.956260 23 1 0 -5.205966 -2.232894 0.660244 24 1 0 -6.147317 -1.513009 -0.668980 25 6 0 -2.534826 -2.111739 1.002479 26 1 0 -3.256771 -2.015782 1.823369 27 1 0 -2.707120 -3.118950 0.601618 28 6 0 -1.112143 -2.037692 1.584186 29 1 0 -1.003003 -1.130243 2.184400 30 1 0 -1.013629 -2.875707 2.285356 31 6 0 0.860363 -1.056132 0.485022 32 1 0 0.666255 -0.206985 1.143730 33 6 0 0.017275 -2.097707 0.581350 34 6 0 0.136119 -3.374680 -0.202114 35 1 0 -0.731003 -3.530909 -0.854186 36 1 0 1.023379 -3.400371 -0.833226 37 1 0 0.180145 -4.236647 0.472797 38 6 0 2.092596 -0.900088 -0.351275 39 1 0 1.961722 -0.051731 -1.036397 40 7 0 -5.349962 4.595972 -0.211246 41 1 0 -4.388418 2.700583 -0.296911 42 1 0 2.265965 -1.779563 -0.975535 43 6 0 3.324967 -0.617238 0.530771 44 1 0 3.093266 0.211383 1.208427 45 1 0 3.508016 -1.496409 1.162046 46 6 0 4.576057 -0.290175 -0.245178 47 6 0 5.137746 -1.407687 -1.077519 48 1 0 6.142724 -1.204200 -1.446489 49 1 0 5.182987 -2.330092 -0.489134 50 1 0 4.503372 -1.616288 -1.946291 51 6 0 5.110000 0.937839 -0.148365 52 1 0 4.630259 1.658035 0.511569 53 6 0 6.324411 1.443665 -0.839188 54 1 0 6.129011 2.390538 -1.344362 55 1 0 6.737170 0.742237 -1.560803 56 17 0 7.648519 1.801704 0.345848 57 1 0 -6.324481 4.550516 -0.491787 58 1 0 -5.326953 5.101665 0.668563 59 1 0 -4.880965 5.184871 -0.892456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3430508 0.0734724 0.0653885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.6580908270 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000001 -0.000019 0.000042 Rot= 1.000000 -0.000002 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95423524 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15004307D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018247 -0.001591805 -0.000221692 2 6 -0.000202866 0.001212500 0.000647374 3 6 -0.000164556 0.000167730 -0.000229430 4 6 0.000051746 -0.000325862 -0.000260966 5 6 0.000354984 -0.000022379 -0.000349347 6 6 -0.000255842 0.000492337 0.000297085 7 1 0.000014725 0.000030741 -0.000023456 8 1 -0.000014225 -0.000024433 -0.000009394 9 1 0.000018117 0.000016142 0.000035281 10 1 0.000043583 0.000013563 -0.000026850 11 1 0.000007886 0.000023597 -0.000013699 12 1 0.000166890 -0.000037272 -0.000041713 13 6 0.000116438 -0.001241179 0.000294963 14 1 0.000136111 -0.000069284 0.000079818 15 1 -0.000097399 0.000038540 -0.000097123 16 1 0.000034234 0.000179535 -0.000172428 17 6 -0.000058441 -0.000411850 -0.000340457 18 1 -0.000006387 0.000035948 -0.000049334 19 1 0.000066194 -0.000313256 -0.000158800 20 1 0.000010299 -0.000010907 -0.000002665 21 6 -0.000036536 0.000113585 -0.000795587 22 1 0.000075836 0.000051928 -0.000034831 23 1 -0.000054675 -0.000001888 0.000658707 24 1 0.000215338 -0.000106671 0.000070974 25 6 0.000018518 0.001171970 0.000451668 26 1 -0.000162702 0.000116323 0.000219871 27 1 -0.000089840 -0.000235231 -0.000108376 28 6 0.000032204 0.000713648 0.000276003 29 1 -0.000019017 -0.000055297 -0.000047070 30 1 -0.000010398 0.000042756 -0.000006083 31 6 -0.000015959 0.000157903 -0.000009669 32 1 0.000012884 -0.000009749 -0.000015458 33 6 -0.000211507 0.000375588 0.000067917 34 6 -0.000501468 0.000345748 0.000287384 35 1 -0.000163268 -0.000013104 -0.000071569 36 1 0.000118131 0.000005923 -0.000127778 37 1 -0.000044900 0.000009924 0.000017510 38 6 -0.000002919 -0.000027184 -0.000065031 39 1 0.000005197 -0.000009118 -0.000019094 40 7 -0.000095577 0.000421673 0.000451623 41 1 0.000439165 -0.000825545 -0.000239459 42 1 0.000000503 -0.000008493 -0.000001573 43 6 0.000032217 -0.000070310 -0.000089531 44 1 -0.000002470 -0.000002651 -0.000015626 45 1 -0.000002474 0.000006413 -0.000008401 46 6 0.000029065 -0.000032458 -0.000099694 47 6 0.000039072 -0.000040120 -0.000092711 48 1 -0.000019676 0.000001765 -0.000007825 49 1 0.000017305 0.000011046 -0.000002183 50 1 0.000001821 -0.000014243 0.000014656 51 6 0.000025696 -0.000035638 -0.000067915 52 1 0.000001149 -0.000001150 -0.000007787 53 6 0.000032756 0.000004005 -0.000034464 54 1 0.000006085 -0.000001980 -0.000000501 55 1 0.000004928 -0.000001292 -0.000000647 56 17 0.000038115 -0.000054366 -0.000016425 57 1 0.000224571 0.000046131 0.000098513 58 1 -0.000019821 -0.000081354 -0.000179145 59 1 -0.000120590 -0.000130894 0.000192440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591805 RMS 0.000275505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16491 NET REACTION COORDINATE UP TO THIS POINT = 12.56241 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716983 0.983523 0.660937 2 6 0 -2.847850 -1.132086 -0.099688 3 6 0 -4.029986 -1.127326 -0.798519 4 6 0 -4.198151 -0.287939 -2.021659 5 6 0 -4.821545 1.066276 -1.631059 6 6 0 -3.919173 1.725833 -0.604594 7 1 0 -1.996850 -0.619286 -0.546260 8 1 0 -3.234397 -0.110502 -2.506575 9 1 0 -4.846981 -0.799789 -2.738835 10 1 0 -4.914464 1.702838 -2.513960 11 1 0 -5.834034 0.926428 -1.240236 12 1 0 -2.951700 1.977500 -1.050738 13 6 0 -2.478396 1.312937 1.429727 14 1 0 -1.581611 1.343616 0.811355 15 1 0 -2.635033 2.326767 1.827677 16 1 0 -2.324992 0.656584 2.285325 17 6 0 -4.900698 0.642117 1.500176 18 1 0 -4.684382 -0.161163 2.207418 19 1 0 -5.119898 1.533199 2.104866 20 1 0 -5.796248 0.402445 0.930590 21 6 0 -5.193548 -1.975811 -0.399203 22 1 0 -5.134252 -2.922003 -0.953947 23 1 0 -5.207942 -2.227100 0.662722 24 1 0 -6.146070 -1.516050 -0.674541 25 6 0 -2.536308 -2.103955 1.006347 26 1 0 -3.256864 -2.006348 1.828974 27 1 0 -2.712082 -3.111149 0.604882 28 6 0 -1.112457 -2.032987 1.585785 29 1 0 -1.001399 -1.126329 2.186067 30 1 0 -1.014865 -2.871485 2.286420 31 6 0 0.860399 -1.054700 0.484871 32 1 0 0.667966 -0.205332 1.143751 33 6 0 0.015685 -2.094891 0.581723 34 6 0 0.132426 -3.372294 -0.201304 35 1 0 -0.735021 -3.527911 -0.852982 36 1 0 1.019304 -3.399240 -0.832827 37 1 0 0.175508 -4.234117 0.473494 38 6 0 2.092589 -0.900323 -0.351824 39 1 0 1.962247 -0.052297 -1.037476 40 7 0 -5.350327 4.597879 -0.208009 41 1 0 -4.382677 2.693851 -0.295105 42 1 0 2.265219 -1.780350 -0.975531 43 6 0 3.325196 -0.617691 0.530032 44 1 0 3.093591 0.210870 1.207779 45 1 0 3.508264 -1.496917 1.161206 46 6 0 4.576271 -0.290476 -0.245932 47 6 0 5.138030 -1.407983 -1.078168 48 1 0 6.141771 -1.203225 -1.449715 49 1 0 5.186211 -2.329558 -0.488706 50 1 0 4.502023 -1.618809 -1.945196 51 6 0 5.110198 0.937538 -0.148883 52 1 0 4.630352 1.657602 0.511118 53 6 0 6.324686 1.443630 -0.839426 54 1 0 6.129254 2.390609 -1.344381 55 1 0 6.737625 0.742421 -1.561149 56 17 0 7.648618 1.801536 0.345839 57 1 0 -6.327072 4.550973 -0.480443 58 1 0 -5.320724 5.107474 0.669187 59 1 0 -4.886600 5.183577 -0.895556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3434552 0.0734735 0.0654086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.2105848747 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000012 0.000019 Rot= 1.000000 0.000015 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95438364 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14601156D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534365 -0.001627253 -0.000703086 2 6 -0.000538497 0.001195781 0.000313800 3 6 0.000164329 0.000214772 0.000122893 4 6 0.000083456 -0.000104376 -0.000301465 5 6 0.000331239 0.000031518 -0.000276560 6 6 0.000885980 -0.001444324 -0.000287202 7 1 -0.000042405 0.000035239 0.000032586 8 1 0.000002093 -0.000026496 -0.000020127 9 1 -0.000039237 -0.000025664 -0.000027398 10 1 0.000046360 -0.000008593 -0.000024722 11 1 0.000006210 0.000020706 -0.000046741 12 1 -0.000106323 -0.000024966 0.000056999 13 6 0.000002538 -0.000614950 -0.000017942 14 1 -0.000230026 -0.000048625 0.000039210 15 1 0.000072921 -0.000163135 -0.000020018 16 1 -0.000030553 -0.000119332 0.000263581 17 6 -0.000007353 -0.000737437 -0.000230227 18 1 -0.000032508 -0.000061032 -0.000017556 19 1 0.000005609 0.000047416 0.000008791 20 1 -0.000038361 -0.000055091 -0.000058885 21 6 0.000128317 -0.000148874 0.000575152 22 1 0.000025787 0.000211090 0.000229022 23 1 0.000024587 0.000072423 -0.000799576 24 1 0.000018391 -0.000101967 -0.000084850 25 6 -0.000367915 0.000877893 0.000569346 26 1 0.000074668 0.000044010 -0.000037473 27 1 0.000031760 0.000226980 0.000109092 28 6 -0.000120833 0.000549441 0.000132758 29 1 0.000068612 0.000129777 0.000086132 30 1 -0.000014303 0.000014586 0.000012523 31 6 0.000005517 0.000193892 -0.000017673 32 1 0.000012137 0.000005252 -0.000014821 33 6 -0.000193268 0.000352124 0.000072801 34 6 -0.000515606 0.000422376 0.000196891 35 1 -0.000218614 0.000014217 -0.000106797 36 1 0.000146043 0.000001616 -0.000141819 37 1 -0.000014228 -0.000078832 0.000133358 38 6 -0.000005616 -0.000022094 -0.000069703 39 1 0.000004314 -0.000014830 -0.000012372 40 7 -0.000138780 0.000345355 0.000396993 41 1 -0.000310694 0.000714726 0.000223643 42 1 -0.000003282 -0.000005972 0.000005719 43 6 0.000028650 -0.000059108 -0.000098526 44 1 -0.000001009 0.000000090 -0.000010198 45 1 -0.000000363 0.000001709 -0.000004477 46 6 0.000026005 -0.000037570 -0.000099708 47 6 0.000036856 -0.000038982 -0.000093035 48 1 -0.000008587 0.000000344 -0.000010646 49 1 0.000015722 0.000006203 -0.000001137 50 1 0.000002184 -0.000011792 0.000011400 51 6 0.000023674 -0.000037165 -0.000069074 52 1 0.000000289 -0.000001235 -0.000006734 53 6 0.000030323 -0.000000528 -0.000034220 54 1 0.000003859 -0.000002063 -0.000002316 55 1 0.000004072 -0.000000630 -0.000000929 56 17 0.000029544 -0.000060090 -0.000016373 57 1 0.000251120 0.000079094 0.000050646 58 1 0.000017924 -0.000007949 -0.000096152 59 1 -0.000167094 -0.000117674 0.000217197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627253 RMS 0.000286905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16651 NET REACTION COORDINATE UP TO THIS POINT = 12.72892 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.714208 0.971958 0.657318 2 6 0 -2.850266 -1.123735 -0.095960 3 6 0 -4.030588 -1.125315 -0.798629 4 6 0 -4.197884 -0.289369 -2.023964 5 6 0 -4.818908 1.066152 -1.633641 6 6 0 -3.915757 1.720792 -0.605477 7 1 0 -1.998845 -0.613539 -0.544546 8 1 0 -3.233981 -0.113939 -2.509270 9 1 0 -4.847958 -0.801963 -2.739507 10 1 0 -4.908837 1.703008 -2.516694 11 1 0 -5.832378 0.928233 -1.244518 12 1 0 -2.948618 1.973443 -1.050969 13 6 0 -2.478953 1.306622 1.430929 14 1 0 -1.580753 1.333762 0.815060 15 1 0 -2.635875 2.321596 1.824452 16 1 0 -2.328879 0.652817 2.290197 17 6 0 -4.900527 0.636812 1.497607 18 1 0 -4.688096 -0.166954 2.205200 19 1 0 -5.115782 1.529542 2.101219 20 1 0 -5.797009 0.400245 0.928025 21 6 0 -5.192452 -1.975349 -0.399398 22 1 0 -5.129113 -2.921407 -0.953014 23 1 0 -5.207407 -2.227335 0.660197 24 1 0 -6.146088 -1.519488 -0.678210 25 6 0 -2.538109 -2.096106 1.010228 26 1 0 -3.257013 -1.998384 1.833827 27 1 0 -2.714802 -3.102424 0.608539 28 6 0 -1.113077 -2.028105 1.587395 29 1 0 -0.998525 -1.122019 2.188397 30 1 0 -1.016686 -2.867336 2.287390 31 6 0 0.860418 -1.053190 0.484791 32 1 0 0.669478 -0.203536 1.143679 33 6 0 0.014164 -2.092095 0.582186 34 6 0 0.128326 -3.369806 -0.200812 35 1 0 -0.743939 -3.526227 -0.847945 36 1 0 1.012396 -3.396603 -0.838395 37 1 0 0.175595 -4.231226 0.475233 38 6 0 2.092552 -0.900403 -0.352265 39 1 0 1.962726 -0.052590 -1.038258 40 7 0 -5.350260 4.599146 -0.204663 41 1 0 -4.378505 2.690498 -0.292174 42 1 0 2.264401 -1.780915 -0.975475 43 6 0 3.325472 -0.618176 0.529350 44 1 0 3.094123 0.210183 1.207433 45 1 0 3.508593 -1.497618 1.160228 46 6 0 4.576489 -0.290772 -0.246679 47 6 0 5.138301 -1.408218 -1.078914 48 1 0 6.140742 -1.202156 -1.453196 49 1 0 5.189527 -2.329016 -0.488479 50 1 0 4.500563 -1.621222 -1.944127 51 6 0 5.110377 0.937247 -0.149358 52 1 0 4.630463 1.657104 0.510826 53 6 0 6.324894 1.443666 -0.839642 54 1 0 6.129363 2.390775 -1.344317 55 1 0 6.737993 0.742739 -1.561546 56 17 0 7.648680 1.801402 0.345846 57 1 0 -6.328712 4.551616 -0.470805 58 1 0 -5.314868 5.111037 0.671072 59 1 0 -4.891756 5.183496 -0.896672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3438822 0.0734764 0.0654320 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.7989796372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000009 -0.000018 0.000021 Rot= 1.000000 -0.000000 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95453619 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14304824D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223147 -0.001558002 -0.000171123 2 6 -0.000219291 0.001273677 0.000681017 3 6 -0.000193476 0.000154695 -0.000184968 4 6 0.000016726 -0.000278607 -0.000288490 5 6 0.000338576 -0.000006346 -0.000378990 6 6 -0.000034422 0.000223866 0.000136303 7 1 -0.000011666 0.000044395 0.000015704 8 1 -0.000017292 -0.000024739 -0.000020022 9 1 -0.000010215 -0.000001648 0.000008181 10 1 0.000049382 -0.000015083 0.000028981 11 1 0.000058337 0.000029751 -0.000038020 12 1 0.000151593 -0.000070121 -0.000036928 13 6 0.000102745 -0.001290459 0.000283757 14 1 0.000122190 0.000005787 0.000080464 15 1 -0.000099121 -0.000010455 -0.000047949 16 1 -0.000023335 0.000205456 -0.000236781 17 6 0.000057658 -0.000623176 -0.000502913 18 1 -0.000018414 -0.000135495 0.000074584 19 1 0.000013253 -0.000045977 -0.000054180 20 1 -0.000042301 -0.000049573 -0.000026451 21 6 -0.000031771 0.000178999 -0.000680609 22 1 0.000090682 -0.000076385 -0.000076758 23 1 -0.000027339 -0.000020258 0.000564270 24 1 0.000181686 -0.000087393 0.000059355 25 6 -0.000131022 0.001160977 0.000502540 26 1 -0.000031587 0.000107422 0.000078596 27 1 -0.000086556 -0.000064152 -0.000025329 28 6 -0.000012859 0.000715235 0.000282135 29 1 -0.000011697 -0.000050226 -0.000038170 30 1 -0.000011308 0.000029826 0.000001745 31 6 0.000006685 0.000202508 -0.000014956 32 1 0.000014128 0.000018972 -0.000002003 33 6 -0.000215663 0.000386999 -0.000012769 34 6 -0.000587448 0.000126785 -0.000363512 35 1 0.000449890 0.000032943 0.000334878 36 1 -0.000528297 0.000024026 0.000389270 37 1 -0.000018006 0.000173159 -0.000206211 38 6 -0.000007705 -0.000012504 -0.000064885 39 1 0.000005681 -0.000010537 -0.000019565 40 7 -0.000175425 0.000322947 0.000435651 41 1 0.000319435 -0.000633483 -0.000162259 42 1 -0.000001538 -0.000014523 0.000001122 43 6 0.000033844 -0.000070051 -0.000085341 44 1 -0.000003626 -0.000000505 -0.000016251 45 1 -0.000002674 0.000007388 -0.000006818 46 6 0.000027913 -0.000043173 -0.000101106 47 6 0.000032521 -0.000036122 -0.000102424 48 1 -0.000003630 0.000001543 -0.000006399 49 1 0.000012751 0.000006134 0.000002609 50 1 0.000002078 -0.000011826 0.000007686 51 6 0.000022024 -0.000041923 -0.000064608 52 1 -0.000000214 -0.000000458 -0.000010213 53 6 0.000025790 0.000000864 -0.000033945 54 1 0.000005801 -0.000002188 -0.000002019 55 1 0.000005025 -0.000001435 0.000000393 56 17 0.000020408 -0.000065526 -0.000020974 57 1 0.000228604 0.000052272 0.000123370 58 1 -0.000011704 -0.000061585 -0.000149115 59 1 -0.000048953 -0.000072695 0.000160442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558002 RMS 0.000276733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16670 NET REACTION COORDINATE UP TO THIS POINT = 12.89561 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.711679 0.960269 0.654847 2 6 0 -2.852496 -1.114675 -0.091492 3 6 0 -4.031241 -1.123993 -0.799444 4 6 0 -4.197792 -0.291017 -2.026265 5 6 0 -4.816124 1.065995 -1.635917 6 6 0 -3.913137 1.717455 -0.605601 7 1 0 -2.000883 -0.606448 -0.541786 8 1 0 -3.233974 -0.117552 -2.512365 9 1 0 -4.849504 -0.803776 -2.740071 10 1 0 -4.903397 1.703247 -2.518835 11 1 0 -5.830406 0.929992 -1.248364 12 1 0 -2.944695 1.967983 -1.050439 13 6 0 -2.478293 1.299511 1.431082 14 1 0 -1.576963 1.326776 0.819295 15 1 0 -2.639846 2.315937 1.819419 16 1 0 -2.329323 0.649835 2.292510 17 6 0 -4.900493 0.631306 1.494970 18 1 0 -4.693192 -0.172997 2.204337 19 1 0 -5.112573 1.525876 2.096841 20 1 0 -5.797729 0.398034 0.925082 21 6 0 -5.191431 -1.975651 -0.400423 22 1 0 -5.123161 -2.923665 -0.950971 23 1 0 -5.208519 -2.223067 0.661754 24 1 0 -6.144747 -1.522806 -0.682893 25 6 0 -2.539768 -2.088136 1.014058 26 1 0 -3.257120 -1.989186 1.839018 27 1 0 -2.719481 -3.094118 0.611825 28 6 0 -1.113619 -2.023349 1.589008 29 1 0 -0.996803 -1.118158 2.190420 30 1 0 -1.018143 -2.863321 2.288232 31 6 0 0.860348 -1.051728 0.484697 32 1 0 0.671247 -0.201823 1.143884 33 6 0 0.012168 -2.089158 0.582337 34 6 0 0.124516 -3.367333 -0.200138 35 1 0 -0.742906 -3.522044 -0.850236 36 1 0 1.009894 -3.395982 -0.831671 37 1 0 0.167453 -4.228782 0.474602 38 6 0 2.092485 -0.900622 -0.352738 39 1 0 1.963209 -0.053169 -1.039287 40 7 0 -5.350496 4.600757 -0.201492 41 1 0 -4.372982 2.684097 -0.290608 42 1 0 2.263525 -1.781723 -0.975378 43 6 0 3.325686 -0.618627 0.528664 44 1 0 3.094480 0.209679 1.206843 45 1 0 3.508839 -1.498120 1.159448 46 6 0 4.576678 -0.291085 -0.247416 47 6 0 5.138553 -1.408470 -1.079637 48 1 0 6.139933 -1.201293 -1.456166 49 1 0 5.192353 -2.328577 -0.488311 50 1 0 4.499386 -1.623367 -1.943339 51 6 0 5.110536 0.936938 -0.149840 52 1 0 4.630518 1.656648 0.510423 53 6 0 6.325095 1.443642 -0.839882 54 1 0 6.129504 2.390846 -1.344351 55 1 0 6.738362 0.742933 -1.561898 56 17 0 7.648728 1.801248 0.345800 57 1 0 -6.330030 4.553288 -0.462632 58 1 0 -5.310748 5.114435 0.672775 59 1 0 -4.895162 5.183462 -0.896790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3442966 0.0734794 0.0654541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.3878883147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000025 -0.000006 0.000038 Rot= 1.000000 0.000010 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95469231 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13795709D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502207 -0.001725475 -0.000645389 2 6 -0.000649601 0.001334703 0.000411286 3 6 0.000173335 0.000204454 0.000072803 4 6 0.000016739 -0.000201782 -0.000342986 5 6 0.000380642 0.000006219 -0.000288207 6 6 0.000762117 -0.001222332 -0.000258012 7 1 0.000002508 0.000039813 -0.000017188 8 1 -0.000009456 -0.000028795 -0.000016562 9 1 -0.000020424 -0.000000999 -0.000006658 10 1 0.000046183 0.000000194 -0.000023284 11 1 0.000014966 0.000024729 -0.000032607 12 1 -0.000064278 -0.000028251 0.000041931 13 6 -0.000002745 -0.000628582 0.000012681 14 1 -0.000157117 -0.000018392 0.000011566 15 1 0.000038668 -0.000168979 0.000019017 16 1 -0.000014946 -0.000142242 0.000280300 17 6 0.000055934 -0.000810896 -0.000099917 18 1 -0.000027977 0.000142223 -0.000154381 19 1 0.000009899 -0.000092320 -0.000054607 20 1 -0.000012217 -0.000058162 -0.000058098 21 6 0.000313088 -0.000178555 0.000376489 22 1 0.000032435 0.000130314 0.000118611 23 1 0.000025443 0.000039638 -0.000478202 24 1 -0.000157123 -0.000025589 -0.000132955 25 6 -0.000326144 0.000981712 0.000557068 26 1 0.000041659 0.000075203 0.000021025 27 1 0.000000487 0.000182594 0.000080293 28 6 -0.000126087 0.000646699 0.000168108 29 1 0.000044417 0.000059558 0.000041957 30 1 -0.000015755 0.000028931 -0.000004326 31 6 -0.000039025 0.000192955 -0.000006583 32 1 0.000007737 -0.000014951 -0.000028399 33 6 -0.000240295 0.000407647 0.000142263 34 6 -0.000473155 0.000684058 0.000863154 35 1 -0.000807644 -0.000031755 -0.000495341 36 1 0.000776768 -0.000026039 -0.000656416 37 1 -0.000049626 -0.000221673 0.000327065 38 6 -0.000014469 -0.000031838 -0.000057650 39 1 0.000002506 -0.000015819 -0.000016649 40 7 -0.000051654 0.000222738 0.000430182 41 1 -0.000164656 0.000497360 0.000205406 42 1 0.000000439 -0.000004870 0.000000932 43 6 0.000024476 -0.000066481 -0.000101011 44 1 -0.000004690 0.000001935 -0.000011555 45 1 -0.000002183 0.000003747 -0.000004799 46 6 0.000022014 -0.000042916 -0.000101735 47 6 0.000038499 -0.000044166 -0.000106191 48 1 -0.000013884 -0.000002139 -0.000001600 49 1 0.000010945 0.000009985 -0.000004224 50 1 0.000009159 -0.000008347 0.000013756 51 6 0.000019764 -0.000044068 -0.000069054 52 1 -0.000000942 0.000000337 -0.000007149 53 6 0.000024721 -0.000004946 -0.000034706 54 1 0.000004154 -0.000001830 -0.000002225 55 1 0.000004061 -0.000001253 -0.000000682 56 17 0.000013590 -0.000069122 -0.000020515 57 1 0.000022157 0.000042261 0.000051253 58 1 0.000010254 0.000020665 0.000000577 59 1 -0.000005875 -0.000017107 0.000092139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725475 RMS 0.000308481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16690 NET REACTION COORDINATE UP TO THIS POINT = 13.06252 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708793 0.948754 0.651490 2 6 0 -2.855132 -1.105748 -0.087636 3 6 0 -4.031905 -1.122155 -0.799806 4 6 0 -4.197844 -0.292591 -2.028633 5 6 0 -4.813395 1.065903 -1.638201 6 6 0 -3.909634 1.712731 -0.606335 7 1 0 -2.002955 -0.600583 -0.540592 8 1 0 -3.234058 -0.121246 -2.515465 9 1 0 -4.851202 -0.805623 -2.740619 10 1 0 -4.897946 1.703461 -2.521112 11 1 0 -5.828390 0.931948 -1.251960 12 1 0 -2.941042 1.963194 -1.050557 13 6 0 -2.478866 1.293688 1.432640 14 1 0 -1.575717 1.319922 0.823443 15 1 0 -2.642300 2.310388 1.818063 16 1 0 -2.332202 0.645631 2.296690 17 6 0 -4.900015 0.625906 1.492458 18 1 0 -4.695391 -0.177079 2.202908 19 1 0 -5.109677 1.522144 2.092041 20 1 0 -5.797587 0.393838 0.922495 21 6 0 -5.190155 -1.975740 -0.400930 22 1 0 -5.115897 -2.924773 -0.949148 23 1 0 -5.208964 -2.221393 0.660559 24 1 0 -6.145233 -1.528036 -0.689246 25 6 0 -2.541661 -2.080101 1.017800 26 1 0 -3.256918 -1.979985 1.844316 27 1 0 -2.723627 -3.085212 0.615408 28 6 0 -1.114207 -2.018725 1.590338 29 1 0 -0.994276 -1.114385 2.192456 30 1 0 -1.020107 -2.859462 2.288832 31 6 0 0.860311 -1.050161 0.484551 32 1 0 0.672452 -0.199897 1.143461 33 6 0 0.010929 -2.086432 0.582890 34 6 0 0.120747 -3.364878 -0.199540 35 1 0 -0.754071 -3.519920 -0.844468 36 1 0 1.003279 -3.394080 -0.840088 37 1 0 0.167567 -4.226015 0.476940 38 6 0 2.092422 -0.900779 -0.353195 39 1 0 1.963705 -0.053745 -1.040367 40 7 0 -5.350601 4.601952 -0.198332 41 1 0 -4.367692 2.679901 -0.286994 42 1 0 2.262763 -1.782501 -0.975132 43 6 0 3.325855 -0.619026 0.527974 44 1 0 3.094794 0.209238 1.206252 45 1 0 3.508996 -1.498587 1.158661 46 6 0 4.576832 -0.291393 -0.248129 47 6 0 5.138811 -1.408726 -1.080320 48 1 0 6.139345 -1.200684 -1.458478 49 1 0 5.194562 -2.328292 -0.488375 50 1 0 4.498656 -1.625065 -1.942878 51 6 0 5.110663 0.936632 -0.150314 52 1 0 4.630532 1.656212 0.510010 53 6 0 6.325276 1.443589 -0.840103 54 1 0 6.129641 2.390888 -1.344375 55 1 0 6.738706 0.743088 -1.562226 56 17 0 7.648757 1.801068 0.345791 57 1 0 -6.331215 4.554990 -0.455902 58 1 0 -5.307612 5.117717 0.674681 59 1 0 -4.897017 5.182960 -0.896414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447086 0.0734829 0.0654776 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.9539438501 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000013 -0.000021 0.000012 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95485685 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13371289D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416576 -0.001686169 -0.000299646 2 6 -0.000295806 0.001478215 0.000653982 3 6 -0.000195487 0.000131486 -0.000198140 4 6 0.000005220 -0.000272773 -0.000306705 5 6 0.000409288 0.000004680 -0.000323513 6 6 0.000310870 -0.000258097 0.000085259 7 1 -0.000051558 0.000015758 0.000042296 8 1 -0.000011118 -0.000024685 -0.000017607 9 1 -0.000026049 -0.000012238 0.000000727 10 1 0.000043668 0.000009418 -0.000028853 11 1 -0.000012635 0.000019977 -0.000017949 12 1 0.000056396 -0.000038945 -0.000009329 13 6 0.000224218 -0.001205397 0.000177492 14 1 -0.000048809 -0.000007779 0.000146836 15 1 -0.000112348 -0.000008740 0.000009787 16 1 -0.000008092 0.000145585 -0.000168889 17 6 0.000069645 -0.000597894 -0.000608898 18 1 -0.000007282 -0.000253888 0.000186776 19 1 -0.000011634 0.000001875 -0.000034651 20 1 -0.000037703 -0.000068889 -0.000019113 21 6 -0.000176018 0.000017336 -0.000534858 22 1 0.000059379 0.000107751 0.000080715 23 1 -0.000034106 0.000000033 0.000166182 24 1 0.000428861 -0.000200656 0.000140645 25 6 -0.000246182 0.001222675 0.000574034 26 1 0.000024595 0.000076476 0.000015656 27 1 -0.000055516 0.000013665 0.000029738 28 6 -0.000085172 0.000683382 0.000220505 29 1 0.000019580 0.000015260 0.000009365 30 1 -0.000017722 0.000020009 0.000002799 31 6 0.000028985 0.000239700 -0.000029950 32 1 0.000009168 0.000036473 0.000009424 33 6 -0.000217349 0.000384514 -0.000043847 34 6 -0.000684043 0.000083771 -0.000742966 35 1 0.000711319 0.000055854 0.000497588 36 1 -0.000816935 0.000049270 0.000637345 37 1 0.000020780 0.000184524 -0.000230106 38 6 -0.000009749 -0.000021297 -0.000076888 39 1 0.000004860 -0.000009178 -0.000011143 40 7 -0.000064176 0.000329333 0.000427601 41 1 0.000175872 -0.000283906 -0.000125264 42 1 -0.000003553 -0.000012696 0.000005498 43 6 0.000025566 -0.000055724 -0.000092413 44 1 -0.000000999 0.000000782 -0.000009578 45 1 -0.000000553 0.000003258 -0.000002965 46 6 0.000022584 -0.000045634 -0.000101388 47 6 0.000028431 -0.000030949 -0.000091131 48 1 0.000012506 0.000003453 -0.000010483 49 1 0.000008860 -0.000006343 0.000008482 50 1 -0.000006686 -0.000009625 -0.000005374 51 6 0.000017698 -0.000043484 -0.000070048 52 1 -0.000000293 -0.000000729 -0.000006919 53 6 0.000024420 -0.000007881 -0.000036246 54 1 0.000003837 -0.000002115 -0.000002117 55 1 0.000003761 -0.000001825 -0.000000861 56 17 0.000006043 -0.000073089 -0.000022152 57 1 0.000123797 0.000040128 0.000043295 58 1 0.000028577 -0.000038576 -0.000067886 59 1 -0.000087786 -0.000095439 0.000175850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686169 RMS 0.000298587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16652 NET REACTION COORDINATE UP TO THIS POINT = 13.22904 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705750 0.937090 0.648815 2 6 0 -2.857684 -1.096313 -0.083252 3 6 0 -4.032627 -1.121074 -0.800801 4 6 0 -4.197965 -0.294347 -2.030928 5 6 0 -4.810622 1.065784 -1.640314 6 6 0 -3.906501 1.708833 -0.606520 7 1 0 -2.005187 -0.593765 -0.538233 8 1 0 -3.234234 -0.124963 -2.518458 9 1 0 -4.853085 -0.807341 -2.741212 10 1 0 -4.892140 1.703611 -2.523429 11 1 0 -5.826709 0.934098 -1.255771 12 1 0 -2.937369 1.958295 -1.050339 13 6 0 -2.478229 1.286886 1.433369 14 1 0 -1.573050 1.313976 0.827623 15 1 0 -2.646350 2.304245 1.815667 16 1 0 -2.332361 0.641503 2.298944 17 6 0 -4.899683 0.620496 1.489796 18 1 0 -4.700178 -0.182598 2.202731 19 1 0 -5.107140 1.518653 2.086908 20 1 0 -5.797660 0.390654 0.919485 21 6 0 -5.189007 -1.976270 -0.401926 22 1 0 -5.111684 -2.925359 -0.948515 23 1 0 -5.208648 -2.220193 0.660249 24 1 0 -6.143043 -1.530846 -0.691025 25 6 0 -2.543517 -2.071839 1.021695 26 1 0 -3.256906 -1.970679 1.849608 27 1 0 -2.728151 -3.076547 0.619119 28 6 0 -1.114927 -2.013918 1.591853 29 1 0 -0.992033 -1.110568 2.194843 30 1 0 -1.021912 -2.855659 2.289335 31 6 0 0.860194 -1.048706 0.484460 32 1 0 0.674124 -0.198207 1.143719 33 6 0 0.008781 -2.083490 0.582913 34 6 0 0.116675 -3.362384 -0.199064 35 1 0 -0.754462 -3.517234 -0.845127 36 1 0 0.999386 -3.392046 -0.835191 37 1 0 0.162360 -4.223292 0.476917 38 6 0 2.092328 -0.900931 -0.353610 39 1 0 1.964134 -0.054166 -1.041199 40 7 0 -5.350548 4.603259 -0.195364 41 1 0 -4.362228 2.674939 -0.285863 42 1 0 2.261925 -1.783166 -0.975034 43 6 0 3.326043 -0.619426 0.527358 44 1 0 3.095179 0.208751 1.205806 45 1 0 3.509240 -1.499074 1.157922 46 6 0 4.576989 -0.291682 -0.248813 47 6 0 5.139019 -1.408955 -1.081014 48 1 0 6.138716 -1.200030 -1.460977 49 1 0 5.196788 -2.328013 -0.488409 50 1 0 4.497702 -1.626738 -1.942387 51 6 0 5.110789 0.936347 -0.150779 52 1 0 4.630600 1.655774 0.509671 53 6 0 6.325433 1.443557 -0.840358 54 1 0 6.129720 2.390938 -1.344444 55 1 0 6.739008 0.743253 -1.562589 56 17 0 7.648759 1.800948 0.345728 57 1 0 -6.331856 4.556800 -0.449948 58 1 0 -5.304181 5.119152 0.677339 59 1 0 -4.899257 5.183788 -0.894918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3451299 0.0734875 0.0655016 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.5632446033 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 -0.000005 0.000052 Rot= 1.000000 0.000005 -0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95503121 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12837349D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519028 -0.001861777 -0.000469345 2 6 -0.000670030 0.001511191 0.000513352 3 6 0.000118747 0.000175996 0.000029666 4 6 -0.000030136 -0.000263655 -0.000367887 5 6 0.000394866 0.000005388 -0.000320791 6 6 0.000497791 -0.000654758 -0.000089786 7 1 -0.000004248 0.000038570 -0.000004761 8 1 -0.000010156 -0.000024561 -0.000027368 9 1 -0.000029528 -0.000007005 -0.000012104 10 1 0.000044525 -0.000026873 0.000034021 11 1 0.000076863 0.000025307 -0.000038851 12 1 0.000060428 -0.000064572 -0.000004743 13 6 -0.000082837 -0.000706859 0.000196380 14 1 0.000038130 0.000012772 0.000003422 15 1 0.000002479 -0.000210019 -0.000016639 16 1 -0.000014100 -0.000052758 0.000090095 17 6 0.000099080 -0.000935316 -0.000236594 18 1 -0.000006626 0.000118649 -0.000139916 19 1 0.000005469 0.000015335 -0.000015596 20 1 -0.000030930 -0.000073671 -0.000067612 21 6 0.000606594 -0.000041963 0.000273847 22 1 0.000075756 -0.000205210 -0.000126821 23 1 0.000060075 -0.000010879 -0.000063895 24 1 -0.000513327 0.000156814 -0.000257355 25 6 -0.000337846 0.001145545 0.000592281 26 1 0.000023379 0.000083155 0.000024485 27 1 -0.000009594 0.000145458 0.000052984 28 6 -0.000099034 0.000732725 0.000216606 29 1 0.000016228 -0.000012571 -0.000010543 30 1 -0.000018873 0.000036602 -0.000011099 31 6 -0.000060576 0.000196256 -0.000008275 32 1 0.000010381 -0.000019251 -0.000027258 33 6 -0.000279422 0.000467284 0.000089994 34 6 -0.000487928 0.000500785 0.000688119 35 1 -0.000510288 -0.000018721 -0.000275276 36 1 0.000473728 -0.000035206 -0.000440720 37 1 -0.000062691 -0.000035747 0.000092293 38 6 -0.000018627 -0.000026348 -0.000055720 39 1 0.000003320 -0.000011643 -0.000019554 40 7 -0.000071870 0.000192888 0.000508575 41 1 0.000036586 -0.000012022 0.000093397 42 1 0.000000230 -0.000010405 -0.000002482 43 6 0.000020723 -0.000067941 -0.000095131 44 1 -0.000005276 0.000000779 -0.000013642 45 1 -0.000003240 0.000005764 -0.000006163 46 6 0.000018628 -0.000046409 -0.000100740 47 6 0.000030300 -0.000043280 -0.000108287 48 1 -0.000008780 -0.000002223 0.000000001 49 1 0.000007685 0.000007711 -0.000002273 50 1 0.000009076 -0.000006594 0.000010070 51 6 0.000016380 -0.000046557 -0.000067791 52 1 -0.000001148 0.000000165 -0.000008467 53 6 0.000022269 -0.000010598 -0.000036690 54 1 0.000004195 -0.000001737 -0.000002555 55 1 0.000003905 -0.000001261 0.000000133 56 17 -0.000000193 -0.000077122 -0.000024574 57 1 0.000031319 0.000038597 0.000089314 58 1 -0.000015796 -0.000025779 -0.000041424 59 1 0.000054938 0.000037558 0.000019693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861777 RMS 0.000295991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16693 NET REACTION COORDINATE UP TO THIS POINT = 13.39597 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702485 0.925133 0.645839 2 6 0 -2.860642 -1.086620 -0.078962 3 6 0 -4.033467 -1.119278 -0.801262 4 6 0 -4.198220 -0.295999 -2.033365 5 6 0 -4.807821 1.065599 -1.642223 6 6 0 -3.902988 1.704564 -0.606985 7 1 0 -2.007484 -0.587507 -0.536706 8 1 0 -3.234623 -0.128673 -2.521802 9 1 0 -4.855293 -0.809078 -2.741721 10 1 0 -4.887468 1.703753 -2.524969 11 1 0 -5.824166 0.935647 -1.258392 12 1 0 -2.933179 1.952725 -1.050430 13 6 0 -2.478325 1.281322 1.434522 14 1 0 -1.570492 1.310537 0.832095 15 1 0 -2.650710 2.298146 1.814871 16 1 0 -2.333284 0.637061 2.301316 17 6 0 -4.899044 0.615004 1.487382 18 1 0 -4.702263 -0.186133 2.202420 19 1 0 -5.104266 1.516061 2.081269 20 1 0 -5.797262 0.385622 0.917082 21 6 0 -5.187641 -1.976753 -0.402659 22 1 0 -5.102450 -2.928238 -0.946564 23 1 0 -5.209236 -2.217818 0.659859 24 1 0 -6.144699 -1.537398 -0.699789 25 6 0 -2.545492 -2.063637 1.025292 26 1 0 -3.256880 -1.962402 1.854437 27 1 0 -2.731772 -3.067120 0.621765 28 6 0 -1.115642 -2.009319 1.593108 29 1 0 -0.989831 -1.107086 2.196850 30 1 0 -1.023988 -2.852030 2.289592 31 6 0 0.860033 -1.047192 0.484246 32 1 0 0.675213 -0.196376 1.143283 33 6 0 0.007256 -2.080715 0.583239 34 6 0 0.113161 -3.359988 -0.198427 35 1 0 -0.761775 -3.514518 -0.841865 36 1 0 0.994338 -3.390943 -0.839323 37 1 0 0.159819 -4.220689 0.477984 38 6 0 2.092220 -0.901134 -0.354068 39 1 0 1.964591 -0.054812 -1.042321 40 7 0 -5.350779 4.604399 -0.192411 41 1 0 -4.356416 2.669231 -0.282747 42 1 0 2.261183 -1.784000 -0.974786 43 6 0 3.326130 -0.619768 0.526706 44 1 0 3.095344 0.208465 1.205108 45 1 0 3.509296 -1.499375 1.157317 46 6 0 4.577091 -0.291990 -0.249473 47 6 0 5.139222 -1.409220 -1.081639 48 1 0 6.138546 -1.199891 -1.462241 49 1 0 5.197858 -2.327996 -0.488725 50 1 0 4.497529 -1.627684 -1.942508 51 6 0 5.110881 0.936038 -0.151232 52 1 0 4.630578 1.655391 0.509219 53 6 0 6.325593 1.443434 -0.840583 54 1 0 6.129870 2.390869 -1.344561 55 1 0 6.739314 0.743256 -1.562851 56 17 0 7.648758 1.800741 0.345701 57 1 0 -6.332484 4.559378 -0.445365 58 1 0 -5.302818 5.121067 0.679663 59 1 0 -4.899313 5.183912 -0.892952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3455458 0.0734922 0.0655255 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.1463306447 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000012 -0.000033 0.000004 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95521201 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12208871D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536504 -0.001884031 -0.000622442 2 6 -0.000470354 0.001732977 0.000687604 3 6 -0.000181920 0.000111155 -0.000237323 4 6 -0.000023057 -0.000300263 -0.000327089 5 6 0.000468123 -0.000028594 -0.000229931 6 6 0.000656484 -0.000891088 -0.000029394 7 1 -0.000050482 0.000023212 0.000022629 8 1 -0.000007802 -0.000038967 -0.000019878 9 1 -0.000018821 -0.000002784 0.000013630 10 1 0.000053634 0.000043774 -0.000096277 11 1 -0.000067616 0.000017834 -0.000001045 12 1 -0.000009081 -0.000027326 0.000021020 13 6 0.000254795 -0.000982611 0.000188605 14 1 -0.000191233 -0.000052984 0.000114914 15 1 -0.000092417 -0.000029764 0.000058550 16 1 0.000017022 0.000038243 0.000008862 17 6 0.000153758 -0.000496378 -0.000380145 18 1 -0.000020271 -0.000152368 0.000132082 19 1 0.000003463 -0.000213592 -0.000154602 20 1 -0.000014318 -0.000061370 -0.000037539 21 6 -0.000454250 -0.000189155 -0.000797490 22 1 0.000018102 0.000408088 0.000250693 23 1 -0.000077594 0.000026182 0.000048104 24 1 0.000874798 -0.000388544 0.000316660 25 6 -0.000167950 0.001356480 0.000534068 26 1 -0.000080574 0.000113344 0.000156151 27 1 -0.000084351 -0.000102522 -0.000035576 28 6 -0.000116907 0.000713968 0.000174264 29 1 0.000035622 0.000042251 0.000033384 30 1 -0.000027433 0.000032486 -0.000000675 31 6 -0.000001801 0.000239226 -0.000038825 32 1 0.000011005 0.000034300 0.000003268 33 6 -0.000248884 0.000412530 0.000004935 34 6 -0.000636157 0.000315582 -0.000330033 35 1 0.000235840 0.000041379 0.000194242 36 1 -0.000365329 0.000041384 0.000267743 37 1 0.000009360 0.000021419 -0.000008051 38 6 -0.000018771 -0.000027813 -0.000073633 39 1 0.000004360 -0.000011422 -0.000011428 40 7 0.000056678 0.000269857 0.000435551 41 1 -0.000001319 0.000169918 0.000059461 42 1 -0.000006235 -0.000009544 0.000005366 43 6 0.000012231 -0.000045450 -0.000093639 44 1 -0.000000284 -0.000000579 -0.000008992 45 1 -0.000000237 -0.000000323 -0.000004164 46 6 0.000014281 -0.000044692 -0.000096135 47 6 0.000022117 -0.000032137 -0.000083955 48 1 0.000014571 0.000003130 -0.000011957 49 1 0.000007546 -0.000009517 0.000006040 50 1 -0.000006975 -0.000009216 -0.000010250 51 6 0.000013073 -0.000044246 -0.000070445 52 1 -0.000000564 -0.000002409 -0.000006733 53 6 0.000022494 -0.000018824 -0.000037715 54 1 0.000003121 -0.000002052 -0.000002069 55 1 0.000003913 -0.000001631 -0.000002240 56 17 -0.000006400 -0.000079366 -0.000025009 57 1 -0.000023705 0.000029540 0.000004876 58 1 0.000027713 -0.000000630 0.000028599 59 1 -0.000057516 -0.000056066 0.000113380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884031 RMS 0.000318039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16766 NET REACTION COORDINATE UP TO THIS POINT = 13.56363 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699054 0.913608 0.642820 2 6 0 -2.863554 -1.076593 -0.074567 3 6 0 -4.034178 -1.118658 -0.802665 4 6 0 -4.198545 -0.297903 -2.035663 5 6 0 -4.805098 1.065439 -1.644054 6 6 0 -3.899373 1.700047 -0.607304 7 1 0 -2.009988 -0.580501 -0.534665 8 1 0 -3.235033 -0.132530 -2.524847 9 1 0 -4.857526 -0.810534 -2.742357 10 1 0 -4.881520 1.703807 -2.527252 11 1 0 -5.822613 0.938011 -1.261793 12 1 0 -2.929448 1.947919 -1.050483 13 6 0 -2.478197 1.275356 1.436328 14 1 0 -1.569265 1.304832 0.836380 15 1 0 -2.654266 2.292321 1.814730 16 1 0 -2.334445 0.632850 2.304659 17 6 0 -4.898223 0.609823 1.484753 18 1 0 -4.705825 -0.190437 2.202605 19 1 0 -5.102835 1.511999 2.075285 20 1 0 -5.796411 0.381368 0.913869 21 6 0 -5.186401 -1.977608 -0.403926 22 1 0 -5.100949 -2.927097 -0.947404 23 1 0 -5.208123 -2.218018 0.659124 24 1 0 -6.140441 -1.538625 -0.697874 25 6 0 -2.547492 -2.055326 1.029040 26 1 0 -3.256658 -1.951715 1.860655 27 1 0 -2.737880 -3.058859 0.625443 28 6 0 -1.116344 -2.004739 1.594248 29 1 0 -0.987530 -1.103573 2.198947 30 1 0 -1.026066 -2.848368 2.289806 31 6 0 0.859886 -1.045705 0.484093 32 1 0 0.676628 -0.194592 1.143257 33 6 0 0.005425 -2.077900 0.583329 34 6 0 0.109255 -3.357559 -0.197999 35 1 0 -0.765865 -3.512340 -0.840027 36 1 0 0.989302 -3.388662 -0.839030 37 1 0 0.157093 -4.217937 0.478828 38 6 0 2.092103 -0.901263 -0.354477 39 1 0 1.965012 -0.055284 -1.043242 40 7 0 -5.350604 4.605471 -0.189599 41 1 0 -4.350730 2.665232 -0.280011 42 1 0 2.260382 -1.784687 -0.974590 43 6 0 3.326234 -0.620084 0.526125 44 1 0 3.095608 0.208091 1.204639 45 1 0 3.509420 -1.499764 1.156642 46 6 0 4.577190 -0.292252 -0.250085 47 6 0 5.139382 -1.409443 -1.082244 48 1 0 6.138111 -1.199466 -1.464126 49 1 0 5.199467 -2.327868 -0.488876 50 1 0 4.496887 -1.628951 -1.942290 51 6 0 5.110968 0.935774 -0.151681 52 1 0 4.630598 1.655019 0.508832 53 6 0 6.325725 1.443350 -0.840842 54 1 0 6.129951 2.390843 -1.344690 55 1 0 6.739589 0.743327 -1.563179 56 17 0 7.648736 1.800625 0.345622 57 1 0 -6.332974 4.561289 -0.440917 58 1 0 -5.300484 5.122206 0.682435 59 1 0 -4.900179 5.184498 -0.890999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3459581 0.0734976 0.0655505 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.7544600853 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000001 0.000012 0.000072 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95539942 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11925970D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586084 -0.002051401 -0.000267788 2 6 -0.000772282 0.001708479 0.000589899 3 6 0.000181424 0.000164176 0.000026310 4 6 -0.000049086 -0.000325145 -0.000421506 5 6 0.000405222 0.000035881 -0.000314896 6 6 0.000362802 -0.000203083 0.000165686 7 1 -0.000008923 0.000040341 -0.000004362 8 1 -0.000016901 -0.000025161 -0.000032220 9 1 -0.000051801 -0.000019078 -0.000028843 10 1 0.000047719 -0.000056396 0.000064561 11 1 0.000099349 0.000025722 -0.000048422 12 1 0.000090899 -0.000064952 -0.000021202 13 6 -0.000046022 -0.000849065 0.000232099 14 1 0.000165137 0.000019784 0.000072783 15 1 -0.000079029 -0.000148187 -0.000051901 16 1 0.000026141 -0.000006429 -0.000044989 17 6 0.000079576 -0.001136615 -0.000522952 18 1 -0.000004067 0.000026090 -0.000084563 19 1 0.000014816 0.000249801 0.000087915 20 1 -0.000020094 -0.000103784 -0.000037558 21 6 0.001188903 0.000054679 0.000940577 22 1 0.000128223 -0.000627133 -0.000362898 23 1 0.000149251 -0.000041195 -0.000236656 24 1 -0.001262262 0.000446626 -0.000574358 25 6 -0.000617289 0.001125993 0.000731776 26 1 0.000191337 0.000016544 -0.000196932 27 1 0.000073332 0.000413316 0.000182997 28 6 -0.000165385 0.000736010 0.000190572 29 1 0.000017701 0.000019802 0.000003730 30 1 -0.000019180 0.000021709 -0.000006733 31 6 -0.000035228 0.000234622 -0.000026930 32 1 0.000008448 0.000000437 -0.000015531 33 6 -0.000288430 0.000449309 0.000003952 34 6 -0.000604733 0.000384077 0.000230043 35 1 -0.000101999 0.000008108 -0.000014869 36 1 0.000061912 -0.000006425 -0.000111769 37 1 -0.000038251 0.000044327 -0.000016877 38 6 -0.000020915 -0.000026057 -0.000069609 39 1 0.000004273 -0.000009565 -0.000016028 40 7 -0.000140900 0.000217403 0.000512205 41 1 0.000222199 -0.000439559 -0.000123480 42 1 -0.000001868 -0.000010068 0.000001490 43 6 0.000012897 -0.000061079 -0.000095818 44 1 -0.000003358 0.000001834 -0.000009885 45 1 -0.000002129 0.000004452 -0.000005028 46 6 0.000013468 -0.000048202 -0.000098701 47 6 0.000023639 -0.000042997 -0.000102046 48 1 -0.000003986 -0.000001925 -0.000002208 49 1 0.000006038 0.000003988 -0.000001414 50 1 0.000005526 -0.000005243 0.000005672 51 6 0.000012566 -0.000048433 -0.000069790 52 1 -0.000001432 0.000000582 -0.000006105 53 6 0.000020800 -0.000019024 -0.000038110 54 1 0.000003326 -0.000001779 -0.000002817 55 1 0.000003382 -0.000001815 -0.000000256 56 17 -0.000011732 -0.000083433 -0.000027344 57 1 0.000145361 0.000036135 0.000093183 58 1 -0.000002756 -0.000048079 -0.000062713 59 1 0.000018289 0.000021077 0.000040660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051401 RMS 0.000349317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16735 NET REACTION COORDINATE UP TO THIS POINT = 13.73098 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695628 0.901586 0.640534 2 6 0 -2.866751 -1.066712 -0.070234 3 6 0 -4.035098 -1.116835 -0.803030 4 6 0 -4.199017 -0.299622 -2.037969 5 6 0 -4.802279 1.065386 -1.645597 6 6 0 -3.896080 1.696367 -0.607093 7 1 0 -2.012506 -0.574451 -0.533471 8 1 0 -3.235806 -0.136459 -2.528448 9 1 0 -4.860462 -0.812182 -2.742530 10 1 0 -4.876086 1.703933 -2.528714 11 1 0 -5.820410 0.940010 -1.264651 12 1 0 -2.925235 1.942140 -1.050093 13 6 0 -2.477502 1.269945 1.436914 14 1 0 -1.565439 1.303315 0.841069 15 1 0 -2.660500 2.286379 1.813069 16 1 0 -2.332618 0.628719 2.305820 17 6 0 -4.897742 0.604452 1.482438 18 1 0 -4.708860 -0.193942 2.203204 19 1 0 -5.099868 1.510717 2.069129 20 1 0 -5.795882 0.375911 0.911467 21 6 0 -5.184905 -1.978202 -0.404471 22 1 0 -5.089338 -2.931000 -0.946196 23 1 0 -5.207645 -2.217638 0.657373 24 1 0 -6.144830 -1.547086 -0.709289 25 6 0 -2.549556 -2.047245 1.032466 26 1 0 -3.256706 -1.945170 1.864381 27 1 0 -2.739552 -3.048656 0.627610 28 6 0 -1.117280 -2.000216 1.595437 29 1 0 -0.985067 -1.100146 2.201139 30 1 0 -1.028406 -2.844998 2.289819 31 6 0 0.859676 -1.044385 0.483813 32 1 0 0.677750 -0.192918 1.142838 33 6 0 0.003629 -2.075297 0.583346 34 6 0 0.105819 -3.355367 -0.197507 35 1 0 -0.770123 -3.510004 -0.838498 36 1 0 0.985080 -3.387273 -0.839773 37 1 0 0.153804 -4.215441 0.479539 38 6 0 2.091993 -0.901521 -0.354932 39 1 0 1.965440 -0.056043 -1.044419 40 7 0 -5.350732 4.606542 -0.187169 41 1 0 -4.344469 2.659146 -0.278882 42 1 0 2.259751 -1.785590 -0.974289 43 6 0 3.326259 -0.620351 0.525539 44 1 0 3.095675 0.207931 1.203930 45 1 0 3.509430 -1.499941 1.156166 46 6 0 4.577252 -0.292519 -0.250657 47 6 0 5.139533 -1.409677 -1.082787 48 1 0 6.138001 -1.199413 -1.465149 49 1 0 5.200265 -2.327905 -0.489198 50 1 0 4.496771 -1.629686 -1.942477 51 6 0 5.111023 0.935506 -0.152089 52 1 0 4.630546 1.654714 0.508385 53 6 0 6.325855 1.443209 -0.841051 54 1 0 6.130097 2.390716 -1.344876 55 1 0 6.739866 0.743253 -1.563376 56 17 0 7.648699 1.800457 0.345596 57 1 0 -6.333012 4.563807 -0.437281 58 1 0 -5.299149 5.122318 0.685195 59 1 0 -4.900400 5.186056 -0.888189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3463618 0.0735036 0.0655740 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.3273074614 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000047 -0.000053 -0.000035 Rot= 1.000000 -0.000002 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95559212 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11942416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746109 -0.002164166 -0.000868345 2 6 -0.000535214 0.002051200 0.000845086 3 6 -0.000362154 0.000118633 -0.000305276 4 6 -0.000124235 -0.000328326 -0.000381154 5 6 0.000518970 -0.000011113 -0.000286246 6 6 0.000987260 -0.001476098 -0.000255811 7 1 -0.000054397 -0.000003034 0.000031305 8 1 -0.000017371 -0.000036965 -0.000004246 9 1 0.000011905 0.000021712 0.000041921 10 1 0.000034873 -0.000000031 0.000000108 11 1 0.000024696 0.000021720 -0.000015486 12 1 -0.000032899 -0.000044158 0.000024530 13 6 0.000111010 -0.000716589 0.000347209 14 1 -0.000240982 -0.000038489 0.000002854 15 1 0.000031638 -0.000173510 0.000074042 16 1 -0.000046081 0.000007339 0.000119152 17 6 0.000264414 -0.000593553 -0.000108325 18 1 -0.000020372 0.000042181 0.000012137 19 1 0.000003723 -0.000363627 -0.000223660 20 1 -0.000026841 -0.000028300 -0.000069986 21 6 -0.001003365 -0.000353298 -0.001928581 22 1 -0.000033503 0.000754640 0.000398719 23 1 -0.000180743 0.000019878 0.000604064 24 1 0.001693467 -0.000681865 0.000669415 25 6 0.000040088 0.001758048 0.000490108 26 1 -0.000231235 0.000148061 0.000339963 27 1 -0.000186872 -0.000434391 -0.000198089 28 6 -0.000074694 0.000883968 0.000220082 29 1 -0.000004507 -0.000052097 -0.000027965 30 1 -0.000024008 0.000038521 -0.000005147 31 6 -0.000051244 0.000234501 -0.000047660 32 1 0.000003380 0.000007269 -0.000005548 33 6 -0.000319526 0.000511729 0.000056488 34 6 -0.000623145 0.000424363 0.000129902 35 1 -0.000103094 0.000009518 -0.000015055 36 1 0.000007625 -0.000000710 -0.000050570 37 1 -0.000017171 -0.000002535 0.000022384 38 6 -0.000022473 -0.000049671 -0.000077601 39 1 0.000001139 -0.000008954 -0.000006880 40 7 0.000212667 0.000230311 0.000546469 41 1 -0.000204775 0.000563698 0.000318095 42 1 -0.000003054 -0.000007303 0.000002025 43 6 0.000003491 -0.000042678 -0.000101628 44 1 -0.000001800 -0.000000606 -0.000005174 45 1 -0.000000693 -0.000001228 -0.000001098 46 6 0.000009951 -0.000045901 -0.000098572 47 6 0.000023550 -0.000039697 -0.000088269 48 1 0.000003634 0.000002217 -0.000005936 49 1 0.000004746 -0.000004678 0.000002745 50 1 -0.000004683 -0.000006501 -0.000005179 51 6 0.000010376 -0.000046860 -0.000074904 52 1 -0.000001047 -0.000001685 -0.000003540 53 6 0.000024648 -0.000029098 -0.000041203 54 1 0.000001050 -0.000001057 -0.000000882 55 1 0.000001563 -0.000001015 -0.000000360 56 17 -0.000017340 -0.000084669 -0.000027456 57 1 -0.000219162 0.000018468 -0.000018346 58 1 0.000000433 -0.000005934 0.000047827 59 1 0.000012275 0.000012414 0.000007554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164166 RMS 0.000432201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16653 NET REACTION COORDINATE UP TO THIS POINT = 13.89751 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691817 0.890417 0.637262 2 6 0 -2.869927 -1.056373 -0.065719 3 6 0 -4.035950 -1.116474 -0.804541 4 6 0 -4.199630 -0.301503 -2.040225 5 6 0 -4.799571 1.065172 -1.647063 6 6 0 -3.892028 1.691516 -0.607698 7 1 0 -2.015314 -0.567049 -0.531129 8 1 0 -3.236608 -0.140467 -2.531681 9 1 0 -4.863188 -0.813380 -2.742983 10 1 0 -4.871376 1.703872 -2.530015 11 1 0 -5.817975 0.941851 -1.266694 12 1 0 -2.921158 1.936881 -1.050618 13 6 0 -2.477994 1.265385 1.439374 14 1 0 -1.564931 1.299418 0.845559 15 1 0 -2.663526 2.280825 1.814940 16 1 0 -2.335120 0.624716 2.309380 17 6 0 -4.896446 0.599702 1.480128 18 1 0 -4.710699 -0.196471 2.203877 19 1 0 -5.098455 1.507465 2.062505 20 1 0 -5.794472 0.370730 0.908760 21 6 0 -5.183595 -1.979939 -0.406528 22 1 0 -5.086821 -2.931203 -0.946259 23 1 0 -5.208246 -2.215316 0.658532 24 1 0 -6.138767 -1.549220 -0.708411 25 6 0 -2.551397 -2.039243 1.035757 26 1 0 -3.256323 -1.934685 1.870602 27 1 0 -2.746464 -3.040906 0.630223 28 6 0 -1.117914 -1.995951 1.596310 29 1 0 -0.983392 -1.097042 2.202643 30 1 0 -1.030617 -2.841421 2.289975 31 6 0 0.859471 -1.042936 0.483606 32 1 0 0.678788 -0.191153 1.142532 33 6 0 0.002084 -2.072649 0.583538 34 6 0 0.102170 -3.353102 -0.197047 35 1 0 -0.776355 -3.507702 -0.835272 36 1 0 0.979556 -3.385729 -0.842464 37 1 0 0.151567 -4.212857 0.480364 38 6 0 2.091854 -0.901705 -0.355316 39 1 0 1.965848 -0.056664 -1.045436 40 7 0 -5.350629 4.607504 -0.184417 41 1 0 -4.338769 2.655235 -0.274127 42 1 0 2.259007 -1.786415 -0.973938 43 6 0 3.326277 -0.620591 0.525014 44 1 0 3.095779 0.207708 1.203402 45 1 0 3.509449 -1.500179 1.155657 46 6 0 4.577286 -0.292759 -0.251193 47 6 0 5.139618 -1.409902 -1.083296 48 1 0 6.137668 -1.199194 -1.466516 49 1 0 5.201331 -2.327883 -0.489412 50 1 0 4.496337 -1.630627 -1.942433 51 6 0 5.111070 0.935257 -0.152504 52 1 0 4.630534 1.654396 0.508001 53 6 0 6.325961 1.443066 -0.841304 54 1 0 6.130174 2.390607 -1.345058 55 1 0 6.740089 0.743203 -1.563646 56 17 0 7.648665 1.800319 0.345493 57 1 0 -6.333594 4.566680 -0.433952 58 1 0 -5.297972 5.123076 0.688138 59 1 0 -4.899972 5.186705 -0.885608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3467367 0.0735099 0.0655985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.9115823953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000021 0.000023 0.000097 Rot= 1.000000 -0.000001 -0.000004 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95580316 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12062970D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652182 -0.002320690 -0.000268837 2 6 -0.000917767 0.002076730 0.000747024 3 6 0.000168698 0.000130358 -0.000140159 4 6 -0.000068006 -0.000432627 -0.000469465 5 6 0.000566531 -0.000039647 -0.000190154 6 6 0.000450986 -0.000165576 0.000335228 7 1 0.000015613 0.000017644 -0.000045895 8 1 -0.000017003 -0.000012534 -0.000012131 9 1 -0.000050768 -0.000009846 -0.000028053 10 1 0.000045241 0.000033505 -0.000090397 11 1 -0.000081825 0.000015766 0.000014456 12 1 0.000053709 -0.000007536 -0.000011508 13 6 0.000162653 -0.001187992 0.000249183 14 1 0.000094315 -0.000008839 0.000127771 15 1 -0.000177674 0.000110528 0.000012561 16 1 0.000066856 0.000055421 -0.000089099 17 6 0.000139967 -0.000987519 -0.000702516 18 1 0.000006853 -0.000079860 0.000059022 19 1 -0.000003263 0.000124747 0.000033547 20 1 0.000007802 -0.000063904 0.000004447 21 6 0.001336004 -0.000211322 0.001518182 22 1 0.000076361 -0.000430930 -0.000159441 23 1 0.000166263 -0.000016490 -0.000963918 24 1 -0.001318549 0.000415538 -0.000630491 25 6 -0.000727326 0.001246832 0.000746309 26 1 0.000182787 -0.000004482 -0.000194044 27 1 0.000100802 0.000413093 0.000208266 28 6 -0.000227434 0.000751045 0.000098169 29 1 0.000039046 0.000099692 0.000056375 30 1 -0.000008739 -0.000007692 -0.000000276 31 6 -0.000016915 0.000272100 -0.000051442 32 1 0.000004430 0.000014205 -0.000002294 33 6 -0.000289351 0.000446479 -0.000042315 34 6 -0.000748315 0.000406175 -0.000127019 35 1 0.000136214 0.000020597 0.000116642 36 1 -0.000187299 0.000023106 0.000123899 37 1 0.000013320 0.000007437 -0.000008091 38 6 -0.000022280 -0.000044098 -0.000085645 39 1 0.000003230 -0.000007081 -0.000008623 40 7 -0.000131642 0.000280576 0.000499993 41 1 0.000302159 -0.000545855 -0.000275375 42 1 -0.000002276 -0.000004784 0.000004529 43 6 0.000003258 -0.000053225 -0.000101799 44 1 -0.000002431 0.000001650 -0.000004816 45 1 -0.000001767 0.000003347 -0.000002271 46 6 0.000008376 -0.000049952 -0.000099894 47 6 0.000017797 -0.000041659 -0.000100406 48 1 0.000000479 0.000000236 -0.000002166 49 1 0.000003911 -0.000001496 0.000003348 50 1 -0.000000331 -0.000004071 0.000002854 51 6 0.000009313 -0.000050547 -0.000072794 52 1 -0.000000533 0.000000416 -0.000004426 53 6 0.000020324 -0.000027313 -0.000039979 54 1 0.000002044 -0.000001880 -0.000001829 55 1 0.000001920 -0.000002005 -0.000000873 56 17 -0.000021224 -0.000087933 -0.000028561 57 1 0.000152617 0.000008302 0.000063641 58 1 0.000021462 -0.000045696 -0.000036450 59 1 -0.000010804 -0.000020447 0.000068009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320690 RMS 0.000406188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16520 NET REACTION COORDINATE UP TO THIS POINT = 14.06271 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688140 0.878466 0.635193 2 6 0 -2.873384 -1.045944 -0.061319 3 6 0 -4.036820 -1.115174 -0.805531 4 6 0 -4.200193 -0.303429 -2.042590 5 6 0 -4.796794 1.065042 -1.648325 6 6 0 -3.888605 1.687816 -0.607183 7 1 0 -2.017717 -0.561732 -0.530864 8 1 0 -3.237355 -0.144138 -2.534763 9 1 0 -4.866035 -0.814568 -2.743659 10 1 0 -4.865284 1.703958 -2.531795 11 1 0 -5.816486 0.944377 -1.269588 12 1 0 -2.917254 1.931862 -1.050132 13 6 0 -2.477100 1.259926 1.440502 14 1 0 -1.561517 1.296597 0.850482 15 1 0 -2.669627 2.275741 1.813295 16 1 0 -2.333418 0.621425 2.311558 17 6 0 -4.895695 0.594427 1.477661 18 1 0 -4.713852 -0.199959 2.204886 19 1 0 -5.096762 1.504760 2.056180 20 1 0 -5.793454 0.365360 0.905864 21 6 0 -5.181929 -1.980401 -0.406699 22 1 0 -5.079114 -2.932305 -0.946570 23 1 0 -5.205722 -2.218712 0.654470 24 1 0 -6.142011 -1.555781 -0.715505 25 6 0 -2.553803 -2.031093 1.039184 26 1 0 -3.256281 -1.926610 1.875298 27 1 0 -2.749878 -3.031282 0.633035 28 6 0 -1.118930 -1.991568 1.597160 29 1 0 -0.980903 -1.093725 2.204767 30 1 0 -1.032919 -2.838335 2.289553 31 6 0 0.859256 -1.041683 0.483270 32 1 0 0.679847 -0.189594 1.142154 33 6 0 0.000215 -2.070125 0.583333 34 6 0 0.098666 -3.350971 -0.196724 35 1 0 -0.779957 -3.506028 -0.833773 36 1 0 0.975101 -3.383729 -0.842458 37 1 0 0.149244 -4.210469 0.481028 38 6 0 2.091760 -0.901945 -0.355763 39 1 0 1.966250 -0.057310 -1.046467 40 7 0 -5.350622 4.608467 -0.182390 41 1 0 -4.332258 2.649541 -0.273442 42 1 0 2.258432 -1.787207 -0.973719 43 6 0 3.326288 -0.620821 0.524474 44 1 0 3.095812 0.207553 1.202774 45 1 0 3.509454 -1.500325 1.155225 46 6 0 4.577335 -0.292986 -0.251713 47 6 0 5.139744 -1.410111 -1.083768 48 1 0 6.137482 -1.199058 -1.467595 49 1 0 5.202216 -2.327861 -0.489583 50 1 0 4.496074 -1.631443 -1.942455 51 6 0 5.111119 0.935025 -0.152887 52 1 0 4.630501 1.654134 0.507587 53 6 0 6.326080 1.442940 -0.841510 54 1 0 6.130289 2.390490 -1.345239 55 1 0 6.740341 0.743141 -1.563843 56 17 0 7.648615 1.800210 0.345465 57 1 0 -6.333656 4.568486 -0.430460 58 1 0 -5.296163 5.122867 0.690662 59 1 0 -4.900394 5.188044 -0.883362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3471403 0.0735164 0.0656225 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.4972407187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.89D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000036 -0.000048 -0.000028 Rot= 1.000000 -0.000003 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95602829 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12036770D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976489 -0.002460907 -0.000765561 2 6 -0.000721622 0.002357274 0.000823294 3 6 -0.000261073 0.000095086 -0.000147970 4 6 -0.000159298 -0.000368423 -0.000409263 5 6 0.000507733 0.000075739 -0.000296782 6 6 0.000963027 -0.001362948 -0.000155061 7 1 -0.000110579 -0.000033694 0.000092881 8 1 0.000011223 -0.000023320 -0.000038757 9 1 -0.000033452 -0.000016992 0.000002261 10 1 0.000026271 -0.000075168 0.000105596 11 1 0.000146701 0.000014090 -0.000053105 12 1 0.000040481 -0.000063753 0.000000508 13 6 -0.000047006 -0.000526591 0.000417136 14 1 -0.000083019 0.000014334 0.000005186 15 1 0.000074164 -0.000329411 -0.000041810 16 1 -0.000020012 -0.000034588 0.000141337 17 6 0.000215620 -0.001131293 -0.000307806 18 1 -0.000028950 0.000071672 -0.000081750 19 1 0.000007858 0.000072397 -0.000018704 20 1 0.000004564 -0.000061617 -0.000035567 21 6 -0.000515402 -0.000016829 -0.001861158 22 1 0.000092426 0.000075453 -0.000048001 23 1 -0.000100802 -0.000025234 0.001100697 24 1 0.000957705 -0.000366140 0.000412293 25 6 -0.000325038 0.001719549 0.000702927 26 1 -0.000010254 0.000052252 0.000038782 27 1 -0.000047679 -0.000052603 -0.000035244 28 6 -0.000165092 0.000934978 0.000222476 29 1 -0.000016552 -0.000079562 -0.000054173 30 1 -0.000030683 0.000042960 -0.000017484 31 6 -0.000070899 0.000238589 -0.000062494 32 1 0.000003821 0.000002162 -0.000007225 33 6 -0.000373503 0.000554654 0.000014943 34 6 -0.000676014 0.000422543 0.000271861 35 1 -0.000159066 -0.000007838 -0.000056550 36 1 0.000112175 -0.000007982 -0.000141694 37 1 -0.000027368 0.000042124 -0.000012042 38 6 -0.000026378 -0.000051317 -0.000078019 39 1 0.000001574 -0.000005829 -0.000009537 40 7 0.000109370 0.000220968 0.000593554 41 1 -0.000172987 0.000394405 0.000249985 42 1 -0.000000573 -0.000009461 -0.000000837 43 6 -0.000002985 -0.000046209 -0.000103669 44 1 -0.000001951 0.000001193 -0.000004373 45 1 -0.000000556 -0.000000921 -0.000001177 46 6 0.000003865 -0.000048068 -0.000098625 47 6 0.000014217 -0.000048288 -0.000089872 48 1 0.000000760 -0.000000522 -0.000004952 49 1 0.000004005 0.000000766 -0.000001128 50 1 0.000000925 -0.000003531 0.000000256 51 6 0.000007854 -0.000050345 -0.000075645 52 1 -0.000001753 -0.000000355 -0.000001866 53 6 0.000022493 -0.000033430 -0.000042184 54 1 0.000000993 -0.000000786 -0.000001208 55 1 0.000001588 -0.000000829 0.000000782 56 17 -0.000026674 -0.000090757 -0.000030642 57 1 -0.000097628 0.000023950 -0.000001235 58 1 0.000000267 -0.000022976 0.000004801 59 1 0.000006680 0.000031382 -0.000008388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460907 RMS 0.000430492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16612 NET REACTION COORDINATE UP TO THIS POINT = 14.22884 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683811 0.866609 0.632192 2 6 0 -2.877107 -1.034982 -0.056416 3 6 0 -4.037957 -1.114468 -0.806708 4 6 0 -4.200871 -0.305255 -2.044855 5 6 0 -4.794068 1.064862 -1.649408 6 6 0 -3.884566 1.683225 -0.607456 7 1 0 -2.020855 -0.554565 -0.528222 8 1 0 -3.238209 -0.147845 -2.538059 9 1 0 -4.869027 -0.815822 -2.744096 10 1 0 -4.861471 1.703774 -2.532408 11 1 0 -5.813557 0.945617 -1.270833 12 1 0 -2.913077 1.926725 -1.050470 13 6 0 -2.477090 1.255743 1.442481 14 1 0 -1.559680 1.294266 0.855355 15 1 0 -2.673118 2.270214 1.814013 16 1 0 -2.334304 0.617779 2.314485 17 6 0 -4.894424 0.589570 1.475640 18 1 0 -4.715761 -0.202027 2.206338 19 1 0 -5.093761 1.504178 2.049103 20 1 0 -5.792291 0.359621 0.904181 21 6 0 -5.180786 -1.982248 -0.409009 22 1 0 -5.073061 -2.935257 -0.946441 23 1 0 -5.206468 -2.215108 0.656593 24 1 0 -6.138607 -1.559987 -0.718104 25 6 0 -2.555648 -2.023106 1.042180 26 1 0 -3.256348 -1.920954 1.879142 27 1 0 -2.752090 -3.021771 0.633636 28 6 0 -1.119901 -1.987163 1.598116 29 1 0 -0.979151 -1.090703 2.206676 30 1 0 -1.035398 -2.835074 2.289299 31 6 0 0.858950 -1.040347 0.482958 32 1 0 0.680755 -0.187963 1.141763 33 6 0 -0.001592 -2.067505 0.583326 34 6 0 0.095349 -3.348847 -0.196272 35 1 0 -0.785144 -3.504506 -0.831285 36 1 0 0.970444 -3.382107 -0.844663 37 1 0 0.147394 -4.207948 0.481849 38 6 0 2.091602 -0.902164 -0.356160 39 1 0 1.966597 -0.057951 -1.047481 40 7 0 -5.350575 4.609300 -0.180007 41 1 0 -4.326793 2.645205 -0.269688 42 1 0 2.257854 -1.787995 -0.973437 43 6 0 3.326230 -0.620998 0.523982 44 1 0 3.095772 0.207505 1.202136 45 1 0 3.509389 -1.500384 1.154902 46 6 0 4.577320 -0.293209 -0.252200 47 6 0 5.139794 -1.410340 -1.084195 48 1 0 6.137516 -1.199248 -1.468004 49 1 0 5.202336 -2.328024 -0.489938 50 1 0 4.496162 -1.631777 -1.942862 51 6 0 5.111133 0.934789 -0.153267 52 1 0 4.630455 1.653886 0.507185 53 6 0 6.326170 1.442757 -0.841739 54 1 0 6.130396 2.390308 -1.345475 55 1 0 6.740539 0.742976 -1.564025 56 17 0 7.648565 1.800044 0.345376 57 1 0 -6.333879 4.570819 -0.427714 58 1 0 -5.295291 5.123015 0.693376 59 1 0 -4.900069 5.189068 -0.880738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3475208 0.0735235 0.0656471 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.0790596924 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.92D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 -0.000001 0.000064 Rot= 1.000000 -0.000002 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95626836 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12117377D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763622 -0.002633778 -0.000572814 2 6 -0.001098517 0.002533087 0.000957199 3 6 0.000020485 0.000080114 -0.000352223 4 6 -0.000108747 -0.000491371 -0.000491859 5 6 0.000648289 -0.000122277 -0.000109534 6 6 0.000665166 -0.000560218 0.000288171 7 1 0.000017598 0.000018542 -0.000083094 8 1 -0.000023638 -0.000037504 -0.000008918 9 1 -0.000022932 0.000013541 0.000007468 10 1 0.000060639 0.000065843 -0.000132612 11 1 -0.000106792 0.000019057 0.000034635 12 1 0.000052775 -0.000037585 -0.000010516 13 6 0.000229828 -0.001182647 0.000414512 14 1 -0.000010955 -0.000019858 0.000059863 15 1 -0.000160626 0.000139358 0.000050922 16 1 0.000034690 0.000086275 -0.000024739 17 6 0.000336029 -0.000553262 -0.000347354 18 1 -0.000000200 0.000007356 0.000056058 19 1 0.000024182 -0.000422970 -0.000236638 20 1 0.000007523 -0.000017654 -0.000041941 21 6 0.000976238 -0.000661776 0.001066193 22 1 -0.000007490 0.000183337 0.000170684 23 1 0.000087605 0.000012909 -0.001086488 24 1 -0.000668612 0.000136143 -0.000415773 25 6 -0.000181406 0.001748743 0.000484820 26 1 -0.000223906 0.000148558 0.000335349 27 1 -0.000121370 -0.000250801 -0.000129944 28 6 -0.000153223 0.000915274 0.000133295 29 1 0.000029130 0.000027479 0.000015411 30 1 -0.000037938 0.000039103 -0.000011223 31 6 -0.000060474 0.000269967 -0.000063038 32 1 0.000007746 0.000009231 -0.000010651 33 6 -0.000355508 0.000542146 -0.000014073 34 6 -0.000707929 0.000414597 -0.000047603 35 1 0.000041303 0.000024415 0.000075426 36 1 -0.000154235 0.000024513 0.000091869 37 1 -0.000004153 0.000032277 -0.000010377 38 6 -0.000030175 -0.000050571 -0.000087464 39 1 0.000004066 -0.000007226 -0.000007646 40 7 0.000027088 0.000245275 0.000512947 41 1 0.000212455 -0.000348570 -0.000093337 42 1 -0.000007634 -0.000007181 0.000005263 43 6 -0.000011706 -0.000035568 -0.000100172 44 1 0.000000168 -0.000002841 -0.000005170 45 1 -0.000001203 -0.000001188 -0.000004117 46 6 -0.000000389 -0.000047143 -0.000094430 47 6 0.000012552 -0.000041928 -0.000078565 48 1 0.000008154 0.000002290 -0.000010109 49 1 0.000003465 -0.000008360 0.000002171 50 1 -0.000007628 -0.000005753 -0.000008603 51 6 0.000004198 -0.000048270 -0.000073627 52 1 -0.000000196 -0.000003744 -0.000004176 53 6 0.000021010 -0.000038911 -0.000041546 54 1 0.000000587 -0.000001775 -0.000001156 55 1 0.000001405 -0.000001324 -0.000002322 56 17 -0.000030154 -0.000092009 -0.000030151 57 1 -0.000001122 0.000013856 0.000023901 58 1 0.000010239 -0.000014717 0.000021373 59 1 -0.000009375 -0.000004502 0.000036472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633778 RMS 0.000421928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16678 NET REACTION COORDINATE UP TO THIS POINT = 14.39562 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679669 0.854732 0.629840 2 6 0 -2.881028 -1.023684 -0.051771 3 6 0 -4.038916 -1.113732 -0.808198 4 6 0 -4.201536 -0.307390 -2.047206 5 6 0 -4.791329 1.064476 -1.650288 6 6 0 -3.880799 1.679008 -0.607050 7 1 0 -2.023501 -0.549518 -0.528607 8 1 0 -3.238999 -0.151643 -2.540963 9 1 0 -4.871933 -0.816739 -2.744924 10 1 0 -4.855908 1.703624 -2.533747 11 1 0 -5.811803 0.947709 -1.272783 12 1 0 -2.909052 1.921420 -1.050399 13 6 0 -2.476531 1.251250 1.444298 14 1 0 -1.557176 1.291438 0.860143 15 1 0 -2.678518 2.266056 1.813049 16 1 0 -2.333882 0.615673 2.317640 17 6 0 -4.892963 0.584842 1.473349 18 1 0 -4.717765 -0.205010 2.206962 19 1 0 -5.092906 1.499244 2.043383 20 1 0 -5.790496 0.354846 0.901019 21 6 0 -5.179009 -1.983168 -0.409471 22 1 0 -5.067699 -2.934295 -0.947853 23 1 0 -5.204102 -2.219461 0.652063 24 1 0 -6.139978 -1.565659 -0.723463 25 6 0 -2.558058 -2.015220 1.045209 26 1 0 -3.256140 -1.910007 1.885994 27 1 0 -2.759783 -3.014210 0.635878 28 6 0 -1.120796 -1.983073 1.598457 29 1 0 -0.977551 -1.087728 2.207795 30 1 0 -1.037925 -2.831766 2.288820 31 6 0 0.858671 -1.039065 0.482611 32 1 0 0.681596 -0.186401 1.141282 33 6 0 -0.003313 -2.065002 0.583130 34 6 0 0.092051 -3.346771 -0.195935 35 1 0 -0.789057 -3.502696 -0.829554 36 1 0 0.966131 -3.380446 -0.844955 37 1 0 0.144944 -4.205500 0.482440 38 6 0 2.091463 -0.902369 -0.356558 39 1 0 1.966974 -0.058539 -1.048435 40 7 0 -5.350570 4.610183 -0.177990 41 1 0 -4.320329 2.639268 -0.266932 42 1 0 2.257220 -1.788751 -0.973182 43 6 0 3.326184 -0.621195 0.523507 44 1 0 3.095765 0.207340 1.201616 45 1 0 3.509338 -1.500545 1.154482 46 6 0 4.577323 -0.293425 -0.252643 47 6 0 5.139860 -1.410555 -1.084587 48 1 0 6.137330 -1.199168 -1.468950 49 1 0 5.203017 -2.328089 -0.490120 50 1 0 4.495879 -1.632458 -1.942912 51 6 0 5.111153 0.934562 -0.153615 52 1 0 4.630416 1.653624 0.506822 53 6 0 6.326260 1.442600 -0.841933 54 1 0 6.130470 2.390166 -1.345634 55 1 0 6.740742 0.742886 -1.564223 56 17 0 7.648503 1.799932 0.345333 57 1 0 -6.334250 4.572783 -0.424568 58 1 0 -5.294002 5.123419 0.695569 59 1 0 -4.900272 5.189891 -0.878829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3479132 0.0735310 0.0656716 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.6769872508 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000007 -0.000037 -0.000009 Rot= 1.000000 -0.000004 0.000003 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95652166 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12073799D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166337 -0.002767003 -0.000658297 2 6 -0.000891108 0.002680829 0.000925413 3 6 -0.000243017 0.000087636 -0.000148371 4 6 -0.000150498 -0.000478213 -0.000495049 5 6 0.000559720 0.000044551 -0.000197739 6 6 0.000973307 -0.001170614 0.000074156 7 1 -0.000155312 -0.000010048 0.000121604 8 1 0.000001298 -0.000033517 -0.000044971 9 1 -0.000065366 -0.000027423 -0.000021479 10 1 0.000045825 -0.000066315 0.000059400 11 1 0.000086177 0.000013343 -0.000043102 12 1 0.000033753 -0.000042478 0.000007267 13 6 0.000065556 -0.000625306 0.000343705 14 1 -0.000046709 0.000020507 0.000080292 15 1 0.000000337 -0.000226481 -0.000064343 16 1 0.000033559 -0.000049051 0.000174368 17 6 0.000241688 -0.001627169 -0.000682061 18 1 -0.000051627 -0.000039501 -0.000044097 19 1 0.000021202 0.000554066 0.000179255 20 1 0.000056362 -0.000100559 0.000015815 21 6 -0.000372990 0.000292419 -0.001548022 22 1 0.000190394 -0.000415608 -0.000270038 23 1 -0.000043006 -0.000049713 0.001008460 24 1 0.000676163 -0.000242925 0.000303564 25 6 -0.001066750 0.001378999 0.000956097 26 1 0.000379149 -0.000085139 -0.000482285 27 1 0.000202825 0.000712141 0.000322663 28 6 -0.000362364 0.000845752 0.000049953 29 1 0.000028124 0.000085722 0.000046159 30 1 -0.000021090 0.000003801 -0.000004022 31 6 -0.000053718 0.000279493 -0.000085994 32 1 0.000004399 0.000026298 0.000000641 33 6 -0.000380228 0.000507174 -0.000073232 34 6 -0.000739665 0.000487836 0.000158008 35 1 -0.000105571 0.000014058 -0.000024989 36 1 0.000062070 0.000005692 -0.000110008 37 1 -0.000017758 -0.000008498 0.000047225 38 6 -0.000030773 -0.000046435 -0.000085079 39 1 0.000003001 -0.000006831 -0.000011610 40 7 -0.000048817 0.000218096 0.000532392 41 1 -0.000033850 0.000174510 0.000076003 42 1 -0.000003941 -0.000007657 0.000003107 43 6 -0.000011438 -0.000046993 -0.000102456 44 1 -0.000001882 0.000001486 -0.000003890 45 1 -0.000001304 -0.000000600 -0.000002309 46 6 -0.000001859 -0.000049963 -0.000095393 47 6 0.000008170 -0.000052031 -0.000094153 48 1 -0.000006070 -0.000002710 -0.000002816 49 1 0.000003812 0.000004125 -0.000004520 50 1 0.000004576 -0.000003316 0.000005218 51 6 0.000004297 -0.000052894 -0.000073293 52 1 -0.000001883 -0.000000214 -0.000002585 53 6 0.000018401 -0.000037377 -0.000041262 54 1 0.000000707 -0.000001889 -0.000002324 55 1 0.000001772 -0.000001799 -0.000000373 56 17 -0.000034154 -0.000096248 -0.000032142 57 1 0.000053097 0.000020649 0.000018838 58 1 0.000022460 -0.000006612 0.000031885 59 1 -0.000005791 0.000019948 0.000010816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767003 RMS 0.000462907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16719 NET REACTION COORDINATE UP TO THIS POINT = 14.56281 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675041 0.842611 0.627322 2 6 0 -2.885176 -1.012422 -0.046765 3 6 0 -4.040197 -1.113095 -0.809454 4 6 0 -4.202295 -0.309361 -2.049420 5 6 0 -4.788669 1.064304 -1.650991 6 6 0 -3.876980 1.674807 -0.606677 7 1 0 -2.027003 -0.542765 -0.526296 8 1 0 -3.239956 -0.155290 -2.544109 9 1 0 -4.875205 -0.817780 -2.745431 10 1 0 -4.851165 1.703357 -2.534556 11 1 0 -5.809652 0.949428 -1.274382 12 1 0 -2.905240 1.916891 -1.050265 13 6 0 -2.475927 1.247364 1.446002 14 1 0 -1.554673 1.289479 0.865139 15 1 0 -2.682831 2.261445 1.812302 16 1 0 -2.333040 0.613091 2.320641 17 6 0 -4.891617 0.579877 1.471445 18 1 0 -4.720403 -0.207338 2.208965 19 1 0 -5.088686 1.500391 2.036081 20 1 0 -5.789256 0.349207 0.899647 21 6 0 -5.177968 -1.984893 -0.411752 22 1 0 -5.060594 -2.938283 -0.948147 23 1 0 -5.203691 -2.217371 0.653136 24 1 0 -6.137524 -1.570210 -0.726010 25 6 0 -2.560285 -2.007334 1.048088 26 1 0 -3.256715 -1.907648 1.887797 27 1 0 -2.757999 -3.003042 0.635884 28 6 0 -1.122136 -1.978680 1.599318 29 1 0 -0.974984 -1.084586 2.210261 30 1 0 -1.040654 -2.828967 2.288109 31 6 0 0.858344 -1.037860 0.482241 32 1 0 0.682367 -0.184808 1.140729 33 6 0 -0.005191 -2.062587 0.582911 34 6 0 0.088964 -3.344837 -0.195590 35 1 0 -0.793507 -3.501376 -0.827585 36 1 0 0.961958 -3.378819 -0.846679 37 1 0 0.143349 -4.203192 0.483407 38 6 0 2.091327 -0.902591 -0.356934 39 1 0 1.967309 -0.059213 -1.049458 40 7 0 -5.350489 4.610983 -0.176109 41 1 0 -4.314699 2.634983 -0.264472 42 1 0 2.256737 -1.789533 -0.972868 43 6 0 3.326108 -0.621328 0.523066 44 1 0 3.095674 0.207354 1.200995 45 1 0 3.509239 -1.500542 1.154232 46 6 0 4.577300 -0.293615 -0.253064 47 6 0 5.139896 -1.410754 -1.084954 48 1 0 6.137401 -1.199391 -1.469185 49 1 0 5.203010 -2.328246 -0.490442 50 1 0 4.496021 -1.632694 -1.943316 51 6 0 5.111160 0.934360 -0.153948 52 1 0 4.630352 1.653440 0.506422 53 6 0 6.326341 1.442426 -0.842137 54 1 0 6.130576 2.389967 -1.345891 55 1 0 6.740923 0.742699 -1.564359 56 17 0 7.648455 1.799795 0.345256 57 1 0 -6.334199 4.574406 -0.421960 58 1 0 -5.292814 5.123333 0.697922 59 1 0 -4.900454 5.191128 -0.876734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3482831 0.0735384 0.0656953 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.2461653847 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.00D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000069 -0.000006 0.000029 Rot= 1.000000 -0.000001 -0.000001 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95679505 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12143158D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001058152 -0.003018552 -0.000712202 2 6 -0.001318071 0.002987309 0.001156836 3 6 -0.000094813 0.000045775 -0.000403725 4 6 -0.000194103 -0.000540743 -0.000549546 5 6 0.000619176 -0.000046625 -0.000168387 6 6 0.000866033 -0.000959513 0.000205212 7 1 0.000011288 0.000017889 -0.000063089 8 1 -0.000021195 -0.000044709 -0.000021122 9 1 -0.000024629 0.000012137 0.000005893 10 1 0.000051794 -0.000033251 0.000023917 11 1 0.000079712 0.000024143 -0.000017173 12 1 0.000080792 -0.000078751 -0.000020756 13 6 0.000125551 -0.000976406 0.000568627 14 1 0.000021982 0.000021065 -0.000012621 15 1 -0.000065420 -0.000034434 0.000009934 16 1 -0.000014271 0.000096842 0.000051795 17 6 0.000462912 -0.000483881 -0.000097090 18 1 -0.000009990 0.000117710 -0.000011375 19 1 0.000047988 -0.000670112 -0.000358958 20 1 -0.000011874 -0.000011344 -0.000068305 21 6 0.001055481 -0.001003485 0.000466655 22 1 -0.000063976 0.000463605 0.000243294 23 1 0.000045234 0.000015483 -0.000678440 24 1 -0.000592063 0.000074509 -0.000402763 25 6 0.000203406 0.002295585 0.000361051 26 1 -0.000427656 0.000221031 0.000628541 27 1 -0.000314189 -0.000724767 -0.000388453 28 6 -0.000101804 0.001183489 0.000269371 29 1 -0.000046143 -0.000151728 -0.000105581 30 1 -0.000055133 0.000080192 -0.000026708 31 6 -0.000098444 0.000273318 -0.000088623 32 1 0.000004021 0.000008548 -0.000009675 33 6 -0.000440631 0.000638447 -0.000010212 34 6 -0.000737223 0.000421344 0.000016710 35 1 0.000013214 0.000012950 0.000062702 36 1 -0.000129821 0.000024272 0.000059588 37 1 -0.000022747 0.000060080 -0.000035243 38 6 -0.000036483 -0.000065436 -0.000091143 39 1 0.000003322 -0.000006917 -0.000005950 40 7 0.000098845 0.000237782 0.000567350 41 1 0.000096499 -0.000152924 0.000069417 42 1 -0.000007002 -0.000006572 0.000004870 43 6 -0.000022048 -0.000031522 -0.000101708 44 1 0.000000529 -0.000002852 -0.000003759 45 1 -0.000000414 -0.000002689 -0.000002831 46 6 -0.000006675 -0.000047863 -0.000093065 47 6 0.000008225 -0.000047839 -0.000073586 48 1 0.000004246 0.000001889 -0.000010340 49 1 0.000003106 -0.000005913 -0.000000924 50 1 -0.000007258 -0.000005053 -0.000008015 51 6 0.000000486 -0.000050459 -0.000075180 52 1 -0.000000664 -0.000003651 -0.000001905 53 6 0.000020340 -0.000047361 -0.000042692 54 1 -0.000000083 -0.000000988 -0.000000616 55 1 0.000000779 -0.000000850 -0.000001115 56 17 -0.000038831 -0.000096766 -0.000033071 57 1 -0.000092771 0.000018626 0.000005464 58 1 0.000006213 -0.000021683 0.000008100 59 1 0.000007103 0.000021618 0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018552 RMS 0.000487095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16690 NET REACTION COORDINATE UP TO THIS POINT = 14.72971 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670347 0.830655 0.624799 2 6 0 -2.889541 -1.000532 -0.041772 3 6 0 -4.041340 -1.112622 -0.811043 4 6 0 -4.203111 -0.311549 -2.051814 5 6 0 -4.785964 1.063858 -1.651569 6 6 0 -3.872994 1.670359 -0.606363 7 1 0 -2.030128 -0.537059 -0.525852 8 1 0 -3.240922 -0.159215 -2.547216 9 1 0 -4.878443 -0.818601 -2.746272 10 1 0 -4.847120 1.702841 -2.534931 11 1 0 -5.806836 0.950536 -1.275116 12 1 0 -2.901055 1.911415 -1.050480 13 6 0 -2.475552 1.243810 1.448118 14 1 0 -1.552186 1.287468 0.870087 15 1 0 -2.687124 2.257643 1.811600 16 1 0 -2.333431 0.611826 2.324308 17 6 0 -4.889771 0.575589 1.469477 18 1 0 -4.721808 -0.209266 2.210094 19 1 0 -5.087488 1.495995 2.030004 20 1 0 -5.787181 0.344281 0.897087 21 6 0 -5.176190 -1.986348 -0.412617 22 1 0 -5.055720 -2.937595 -0.949163 23 1 0 -5.202744 -2.219325 0.650589 24 1 0 -6.138305 -1.576134 -0.732608 25 6 0 -2.562316 -1.999861 1.050461 26 1 0 -3.256363 -1.898042 1.894462 27 1 0 -2.766147 -2.996219 0.636034 28 6 0 -1.123033 -1.974742 1.599495 29 1 0 -0.974755 -1.081987 2.210636 30 1 0 -1.043355 -2.825520 2.287672 31 6 0 0.857992 -1.036610 0.481856 32 1 0 0.683066 -0.183280 1.140226 33 6 0 -0.006906 -2.060125 0.582709 34 6 0 0.085856 -3.342872 -0.195245 35 1 0 -0.797318 -3.499900 -0.825818 36 1 0 0.957815 -3.377171 -0.847237 37 1 0 0.141132 -4.200801 0.484022 38 6 0 2.091154 -0.902802 -0.357303 39 1 0 1.967653 -0.059791 -1.050362 40 7 0 -5.350517 4.611738 -0.174224 41 1 0 -4.308615 2.629224 -0.260608 42 1 0 2.256149 -1.790261 -0.972604 43 6 0 3.326003 -0.621497 0.522654 44 1 0 3.095597 0.207238 1.200516 45 1 0 3.509142 -1.500654 1.153904 46 6 0 4.577251 -0.293818 -0.253443 47 6 0 5.139902 -1.410961 -1.085285 48 1 0 6.137262 -1.199421 -1.469835 49 1 0 5.203362 -2.328373 -0.490669 50 1 0 4.495840 -1.633156 -1.943469 51 6 0 5.111142 0.934142 -0.154250 52 1 0 4.630298 1.653198 0.506119 53 6 0 6.326395 1.442245 -0.842306 54 1 0 6.130625 2.389797 -1.346042 55 1 0 6.741074 0.742561 -1.564511 56 17 0 7.648375 1.799669 0.345213 57 1 0 -6.334631 4.576519 -0.419300 58 1 0 -5.291771 5.123620 0.699968 59 1 0 -4.900446 5.191876 -0.874874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3486590 0.0735468 0.0657198 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.8378675649 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.04D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000025 -0.000027 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95708979 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12044638D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001280861 -0.003139290 -0.000617754 2 6 -0.001199598 0.003201657 0.001175815 3 6 -0.000224698 0.000079417 -0.000320096 4 6 -0.000178716 -0.000629162 -0.000576458 5 6 0.000766251 -0.000144350 0.000007189 6 6 0.001048973 -0.001082062 0.000245616 7 1 -0.000102454 -0.000005164 0.000021625 8 1 -0.000014194 -0.000041726 -0.000029732 9 1 -0.000061210 -0.000008299 -0.000011073 10 1 0.000073412 0.000053796 -0.000120077 11 1 -0.000115039 0.000013639 0.000026145 12 1 0.000021705 -0.000032720 0.000010197 13 6 0.000308531 -0.000882092 0.000337822 14 1 -0.000095922 -0.000005585 0.000130024 15 1 -0.000118430 0.000000250 -0.000014763 16 1 0.000047958 0.000003264 0.000156984 17 6 0.000410201 -0.001566057 -0.000710698 18 1 -0.000033494 -0.000045523 -0.000005018 19 1 0.000027321 0.000425355 0.000115752 20 1 0.000060050 -0.000086613 0.000004374 21 6 -0.000412170 0.000296119 -0.000847396 22 1 0.000237862 -0.000514427 -0.000217846 23 1 -0.000004051 -0.000029927 0.000227419 24 1 0.000653834 -0.000268705 0.000266775 25 6 -0.001217058 0.001387019 0.000843431 26 1 0.000324479 -0.000044096 -0.000409923 27 1 0.000225819 0.000781557 0.000360410 28 6 -0.000463329 0.000809291 -0.000144798 29 1 0.000097166 0.000260957 0.000161828 30 1 -0.000022315 -0.000012399 0.000004616 31 6 -0.000071753 0.000318719 -0.000090851 32 1 0.000004879 0.000018429 -0.000009241 33 6 -0.000407009 0.000549149 -0.000095249 34 6 -0.000767529 0.000518732 0.000134946 35 1 -0.000090420 0.000021046 -0.000002936 36 1 0.000014414 0.000006896 -0.000066624 37 1 -0.000017711 0.000006077 0.000030330 38 6 -0.000036416 -0.000048884 -0.000090764 39 1 0.000004345 -0.000006930 -0.000011702 40 7 -0.000044102 0.000242628 0.000493424 41 1 0.000095957 -0.000050582 -0.000015988 42 1 -0.000006569 -0.000009617 0.000003673 43 6 -0.000021578 -0.000042896 -0.000101799 44 1 -0.000002147 -0.000000627 -0.000004732 45 1 -0.000002426 -0.000000826 -0.000003015 46 6 -0.000008596 -0.000050510 -0.000092520 47 6 0.000001993 -0.000049952 -0.000089952 48 1 -0.000003969 -0.000001309 -0.000004384 49 1 0.000003403 -0.000000426 -0.000002242 50 1 0.000000094 -0.000004578 0.000001896 51 6 -0.000000264 -0.000053957 -0.000071278 52 1 -0.000001167 -0.000002253 -0.000003786 53 6 0.000015823 -0.000043750 -0.000040951 54 1 0.000000236 -0.000002679 -0.000001851 55 1 0.000001368 -0.000002257 -0.000001367 56 17 -0.000041702 -0.000100514 -0.000033831 57 1 0.000043671 0.000019317 0.000028245 58 1 0.000021947 -0.000006086 0.000039546 59 1 -0.000006517 0.000003517 0.000032614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201657 RMS 0.000494478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16713 NET REACTION COORDINATE UP TO THIS POINT = 14.89685 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.665459 0.818491 0.622615 2 6 0 -2.894120 -0.988647 -0.036711 3 6 0 -4.042687 -1.112127 -0.812618 4 6 0 -4.203936 -0.313782 -2.054050 5 6 0 -4.783331 1.063437 -1.651862 6 6 0 -3.869122 1.666090 -0.605600 7 1 0 -2.033382 -0.532198 -0.525723 8 1 0 -3.241867 -0.162657 -2.549888 9 1 0 -4.881664 -0.819335 -2.747112 10 1 0 -4.841537 1.702562 -2.535894 11 1 0 -5.805480 0.952651 -1.276736 12 1 0 -2.897449 1.907040 -1.050294 13 6 0 -2.474656 1.240343 1.449867 14 1 0 -1.549735 1.285408 0.874913 15 1 0 -2.692075 2.254267 1.809956 16 1 0 -2.332169 0.610691 2.327800 17 6 0 -4.888038 0.570837 1.467671 18 1 0 -4.723812 -0.211629 2.211643 19 1 0 -5.083579 1.495625 2.023612 20 1 0 -5.785553 0.339372 0.895426 21 6 0 -5.175208 -1.987870 -0.414686 22 1 0 -5.048405 -2.941213 -0.950026 23 1 0 -5.200926 -2.220154 0.648925 24 1 0 -6.136382 -1.581026 -0.734263 25 6 0 -2.565000 -1.992143 1.053147 26 1 0 -3.257025 -1.894046 1.897227 27 1 0 -2.766036 -2.985783 0.636511 28 6 0 -1.124490 -1.970554 1.599887 29 1 0 -0.971859 -1.078803 2.212978 30 1 0 -1.046162 -2.822933 2.286558 31 6 0 0.857645 -1.035445 0.481473 32 1 0 0.683594 -0.181771 1.139559 33 6 0 -0.008705 -2.057818 0.582379 34 6 0 0.082992 -3.341024 -0.194918 35 1 0 -0.801268 -3.498536 -0.824109 36 1 0 0.954039 -3.375831 -0.848436 37 1 0 0.139334 -4.198610 0.484792 38 6 0 2.091023 -0.902998 -0.357636 39 1 0 1.967975 -0.060380 -1.051259 40 7 0 -5.350488 4.612500 -0.172625 41 1 0 -4.302751 2.624185 -0.258079 42 1 0 2.255662 -1.790968 -0.972313 43 6 0 3.325921 -0.621622 0.522267 44 1 0 3.095496 0.207218 1.199990 45 1 0 3.509036 -1.500671 1.153669 46 6 0 4.577221 -0.293990 -0.253804 47 6 0 5.139921 -1.411144 -1.085594 48 1 0 6.137231 -1.199531 -1.470214 49 1 0 5.203535 -2.328479 -0.490868 50 1 0 4.495815 -1.633509 -1.943691 51 6 0 5.111147 0.933955 -0.154539 52 1 0 4.630248 1.653022 0.505774 53 6 0 6.326465 1.442081 -0.842483 54 1 0 6.130702 2.389619 -1.346247 55 1 0 6.741230 0.742401 -1.564645 56 17 0 7.648330 1.799556 0.345145 57 1 0 -6.334772 4.578047 -0.416698 58 1 0 -5.290486 5.123709 0.701895 59 1 0 -4.900770 5.192780 -0.873313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3490258 0.0735545 0.0657432 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.4111008749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000071 -0.000018 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95740732 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12095985D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001465534 -0.003408142 -0.000752479 2 6 -0.001358486 0.003474081 0.001217922 3 6 -0.000320219 -0.000030018 -0.000427915 4 6 -0.000242895 -0.000633898 -0.000601745 5 6 0.000594023 0.000034355 -0.000165530 6 6 0.001024970 -0.001242337 0.000221499 7 1 -0.000172562 -0.000011652 0.000108084 8 1 0.000003483 -0.000049610 -0.000056563 9 1 -0.000060616 -0.000014235 -0.000022313 10 1 0.000052961 -0.000121462 0.000133871 11 1 0.000213943 0.000020683 -0.000057614 12 1 0.000107619 -0.000088529 -0.000016980 13 6 0.000064998 -0.000723335 0.000612155 14 1 0.000068027 0.000041004 -0.000001868 15 1 -0.000006015 -0.000193807 -0.000054502 16 1 -0.000005003 0.000060510 0.000145226 17 6 0.000533286 -0.000889424 -0.000336565 18 1 -0.000039951 -0.000001255 0.000042918 19 1 0.000054372 -0.000294356 -0.000216365 20 1 0.000034577 -0.000054714 -0.000024877 21 6 0.001158073 -0.001124794 -0.000378773 22 1 -0.000068119 0.000544992 0.000187520 23 1 0.000014945 -0.000022611 0.000072072 24 1 -0.000568226 0.000051421 -0.000405650 25 6 -0.000209737 0.002338647 0.000589382 26 1 -0.000167474 0.000126221 0.000285501 27 1 -0.000210193 -0.000328642 -0.000231837 28 6 -0.000210759 0.001308484 0.000282150 29 1 -0.000090901 -0.000217784 -0.000166640 30 1 -0.000066258 0.000088418 -0.000038284 31 6 -0.000107538 0.000289845 -0.000121587 32 1 0.000004137 0.000031794 -0.000002372 33 6 -0.000494952 0.000663206 -0.000070489 34 6 -0.000794114 0.000471314 0.000026013 35 1 -0.000018843 0.000017867 0.000038957 36 1 -0.000089331 0.000028757 0.000019119 37 1 -0.000021799 0.000034546 0.000009715 38 6 -0.000041871 -0.000064008 -0.000088370 39 1 0.000003803 -0.000007177 -0.000010049 40 7 0.000017936 0.000233645 0.000538742 41 1 0.000041623 -0.000003736 0.000108594 42 1 -0.000007560 -0.000007997 0.000005510 43 6 -0.000028623 -0.000035997 -0.000100485 44 1 -0.000000338 -0.000000965 -0.000003897 45 1 -0.000000912 -0.000002832 -0.000002691 46 6 -0.000013016 -0.000049788 -0.000091236 47 6 0.000000467 -0.000053392 -0.000076642 48 1 -0.000001289 -0.000000704 -0.000008868 49 1 0.000003091 -0.000000963 -0.000004485 50 1 -0.000002602 -0.000004763 -0.000002887 51 6 -0.000002662 -0.000054011 -0.000072639 52 1 -0.000001352 -0.000002855 -0.000001970 53 6 0.000015825 -0.000049201 -0.000041216 54 1 -0.000000146 -0.000001772 -0.000001781 55 1 0.000001063 -0.000001607 -0.000001075 56 17 -0.000045684 -0.000102533 -0.000035120 57 1 -0.000034548 0.000024766 0.000017635 58 1 0.000016910 -0.000016655 0.000015571 59 1 0.000008928 0.000027003 0.000016203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474081 RMS 0.000532216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16757 NET REACTION COORDINATE UP TO THIS POINT = 15.06442 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.660142 0.806266 0.620182 2 6 0 -2.898932 -0.976372 -0.031471 3 6 0 -4.044119 -1.111970 -0.814308 4 6 0 -4.204824 -0.316067 -2.056406 5 6 0 -4.780697 1.063012 -1.652098 6 6 0 -3.865173 1.661767 -0.605054 7 1 0 -2.037352 -0.525670 -0.523584 8 1 0 -3.242816 -0.166491 -2.552891 9 1 0 -4.885022 -0.820069 -2.748099 10 1 0 -4.838223 1.701707 -2.535782 11 1 0 -5.802301 0.953230 -1.276866 12 1 0 -2.893456 1.902192 -1.050374 13 6 0 -2.474055 1.237429 1.451960 14 1 0 -1.546945 1.283971 0.879952 15 1 0 -2.695639 2.250835 1.808795 16 1 0 -2.332140 0.610183 2.331756 17 6 0 -4.885952 0.566582 1.465937 18 1 0 -4.725943 -0.213570 2.213761 19 1 0 -5.080961 1.493504 2.017023 20 1 0 -5.783402 0.334426 0.893638 21 6 0 -5.173480 -1.989711 -0.415992 22 1 0 -5.044482 -2.940381 -0.951337 23 1 0 -5.201175 -2.220351 0.648384 24 1 0 -6.136871 -1.586781 -0.741789 25 6 0 -2.567044 -1.984847 1.055227 26 1 0 -3.256998 -1.888287 1.901714 27 1 0 -2.770753 -2.977784 0.635323 28 6 0 -1.125665 -1.966588 1.600073 29 1 0 -0.972146 -1.076292 2.213219 30 1 0 -1.049054 -2.819612 2.285957 31 6 0 0.857248 -1.034268 0.481046 32 1 0 0.684196 -0.180263 1.139014 33 6 0 -0.010506 -2.055450 0.582064 34 6 0 0.080119 -3.339214 -0.194629 35 1 0 -0.804637 -3.497357 -0.822743 36 1 0 0.950414 -3.374241 -0.848916 37 1 0 0.137470 -4.196389 0.485568 38 6 0 2.090849 -0.903194 -0.357973 39 1 0 1.968286 -0.060919 -1.052103 40 7 0 -5.350521 4.613173 -0.171050 41 1 0 -4.297153 2.619181 -0.254513 42 1 0 2.255160 -1.791628 -0.972067 43 6 0 3.325793 -0.621762 0.521907 44 1 0 3.095383 0.207157 1.199538 45 1 0 3.508913 -1.500732 1.153426 46 6 0 4.577150 -0.294170 -0.254136 47 6 0 5.139900 -1.411330 -1.085883 48 1 0 6.137157 -1.199645 -1.470601 49 1 0 5.203646 -2.328616 -0.491103 50 1 0 4.495750 -1.633808 -1.943919 51 6 0 5.111114 0.933758 -0.154798 52 1 0 4.630185 1.652822 0.505500 53 6 0 6.326498 1.441907 -0.842631 54 1 0 6.130740 2.389442 -1.346404 55 1 0 6.741346 0.742244 -1.564761 56 17 0 7.648253 1.799428 0.345101 57 1 0 -6.335030 4.579833 -0.414401 58 1 0 -5.289411 5.123760 0.703712 59 1 0 -4.900778 5.193526 -0.871695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3493873 0.0735631 0.0657671 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.9903269587 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000014 -0.000007 0.000006 Rot= 1.000000 -0.000003 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95774587 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11870984D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001434443 -0.003521839 -0.000626722 2 6 -0.001705404 0.003687885 0.001537044 3 6 -0.000177256 0.000094804 -0.000451492 4 6 -0.000213679 -0.000759406 -0.000670713 5 6 0.000872669 -0.000261186 0.000126272 6 6 0.001139375 -0.001136122 0.000351607 7 1 0.000055324 0.000049843 -0.000152775 8 1 -0.000030367 -0.000060688 -0.000030714 9 1 -0.000073044 0.000002009 -0.000016213 10 1 0.000096717 0.000080605 -0.000158309 11 1 -0.000140540 0.000016342 0.000048125 12 1 0.000051490 -0.000068413 -0.000000601 13 6 0.000407567 -0.000952354 0.000468535 14 1 -0.000059586 -0.000014421 0.000120041 15 1 -0.000166231 0.000074476 -0.000002478 16 1 0.000035798 0.000052888 0.000137937 17 6 0.000616128 -0.001350443 -0.000379218 18 1 -0.000013455 0.000130710 -0.000114528 19 1 0.000062909 -0.000006845 -0.000088978 20 1 0.000037430 -0.000075942 -0.000049108 21 6 -0.000609000 0.000439145 -0.000302524 22 1 0.000338755 -0.000801741 -0.000278365 23 1 0.000042383 -0.000011910 -0.000366871 24 1 0.000702360 -0.000295771 0.000273070 25 6 -0.000861824 0.001803376 0.000564872 26 1 0.000024700 0.000083374 0.000021975 27 1 0.000049432 0.000351380 0.000098708 28 6 -0.000490199 0.000939612 -0.000196152 29 1 0.000123697 0.000283098 0.000187613 30 1 -0.000048773 0.000019310 -0.000002883 31 6 -0.000112686 0.000337406 -0.000100122 32 1 0.000005895 0.000012944 -0.000021119 33 6 -0.000482357 0.000639263 -0.000095731 34 6 -0.000779226 0.000517581 0.000150070 35 1 -0.000095038 0.000017771 0.000006791 36 1 -0.000021398 0.000018555 -0.000044340 37 1 -0.000037045 0.000050452 0.000002547 38 6 -0.000043864 -0.000052510 -0.000091755 39 1 0.000006014 -0.000008982 -0.000013203 40 7 0.000008854 0.000237998 0.000484262 41 1 0.000162031 -0.000212690 0.000013890 42 1 -0.000009255 -0.000011917 0.000004486 43 6 -0.000031436 -0.000038297 -0.000097900 44 1 -0.000002009 -0.000002800 -0.000006838 45 1 -0.000002870 -0.000001688 -0.000004138 46 6 -0.000015975 -0.000050250 -0.000088839 47 6 -0.000003325 -0.000049997 -0.000079194 48 1 -0.000001400 -0.000000563 -0.000008035 49 1 0.000003077 -0.000003845 -0.000002434 50 1 -0.000003989 -0.000006241 -0.000003588 51 6 -0.000005020 -0.000054624 -0.000069388 52 1 -0.000001109 -0.000004359 -0.000004280 53 6 0.000012726 -0.000049466 -0.000040282 54 1 -0.000000045 -0.000003069 -0.000001710 55 1 0.000001305 -0.000002553 -0.000001803 56 17 -0.000048649 -0.000105008 -0.000035879 57 1 -0.000020998 0.000029492 0.000023403 58 1 0.000018946 -0.000006030 0.000042855 59 1 -0.000002972 0.000011653 0.000035119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687885 RMS 0.000545415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16791 NET REACTION COORDINATE UP TO THIS POINT = 15.23233 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.655043 0.794334 0.618207 2 6 0 -2.903988 -0.963978 -0.026301 3 6 0 -4.045546 -1.111530 -0.816059 4 6 0 -4.205677 -0.318541 -2.058754 5 6 0 -4.778067 1.062339 -1.652025 6 6 0 -3.861181 1.657350 -0.604115 7 1 0 -2.040357 -0.522536 -0.525583 8 1 0 -3.243831 -0.170009 -2.555672 9 1 0 -4.888524 -0.820664 -2.749086 10 1 0 -4.832856 1.701165 -2.536408 11 1 0 -5.800794 0.954934 -1.277855 12 1 0 -2.889693 1.897371 -1.050296 13 6 0 -2.473133 1.234646 1.453900 14 1 0 -1.544450 1.282343 0.884741 15 1 0 -2.700654 2.248406 1.806765 16 1 0 -2.331069 0.610410 2.335782 17 6 0 -4.883839 0.562288 1.464353 18 1 0 -4.726416 -0.215210 2.214464 19 1 0 -5.077804 1.491243 2.011524 20 1 0 -5.781238 0.329819 0.891776 21 6 0 -5.172735 -1.991145 -0.418044 22 1 0 -5.035344 -2.945514 -0.951806 23 1 0 -5.198332 -2.222350 0.645017 24 1 0 -6.135138 -1.592417 -0.743053 25 6 0 -2.569738 -1.977502 1.057427 26 1 0 -3.257315 -1.882404 1.906013 27 1 0 -2.773691 -2.968749 0.635068 28 6 0 -1.127109 -1.962663 1.600012 29 1 0 -0.969712 -1.073270 2.214995 30 1 0 -1.052095 -2.816950 2.284721 31 6 0 0.856867 -1.033146 0.480657 32 1 0 0.684567 -0.178793 1.138259 33 6 0 -0.012226 -2.053225 0.581692 34 6 0 0.077454 -3.337457 -0.194301 35 1 0 -0.808320 -3.496162 -0.821094 36 1 0 0.946880 -3.372918 -0.849910 37 1 0 0.135641 -4.194161 0.486339 38 6 0 2.090708 -0.903380 -0.358263 39 1 0 1.968608 -0.061475 -1.052927 40 7 0 -5.350563 4.613863 -0.169626 41 1 0 -4.291181 2.613293 -0.251206 42 1 0 2.254677 -1.792299 -0.971767 43 6 0 3.325695 -0.621886 0.521579 44 1 0 3.095273 0.207104 1.199103 45 1 0 3.508798 -1.500782 1.153202 46 6 0 4.577105 -0.294335 -0.254435 47 6 0 5.139895 -1.411504 -1.086139 48 1 0 6.137055 -1.199704 -1.471058 49 1 0 5.203886 -2.328720 -0.491261 50 1 0 4.495626 -1.634190 -1.944044 51 6 0 5.111105 0.933577 -0.155040 52 1 0 4.630133 1.652640 0.505222 53 6 0 6.326548 1.441744 -0.842776 54 1 0 6.130788 2.389273 -1.346559 55 1 0 6.741473 0.742095 -1.564876 56 17 0 7.648204 1.799324 0.345046 57 1 0 -6.335379 4.581689 -0.412074 58 1 0 -5.288234 5.123822 0.705441 59 1 0 -4.900987 5.194306 -0.870269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3497422 0.0735712 0.0657901 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.5592036833 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000073 -0.000042 -0.000003 Rot= 1.000000 0.000002 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95810444 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11824808D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001844738 -0.003746306 -0.000735890 2 6 -0.001337056 0.004024819 0.001294368 3 6 -0.000604949 -0.000114906 -0.000573340 4 6 -0.000308811 -0.000790067 -0.000703823 5 6 0.000707415 -0.000036785 -0.000048274 6 6 0.001256277 -0.001481855 0.000270169 7 1 -0.000381083 -0.000039403 0.000277036 8 1 -0.000004973 -0.000063434 -0.000060836 9 1 -0.000050042 -0.000000870 -0.000015619 10 1 0.000068257 -0.000110824 0.000113832 11 1 0.000171689 0.000020686 -0.000046566 12 1 0.000074543 -0.000080271 0.000005377 13 6 0.000168115 -0.000601484 0.000612184 14 1 0.000034861 0.000019851 0.000063030 15 1 -0.000018074 -0.000200281 -0.000071399 16 1 0.000006354 0.000038719 0.000178483 17 6 0.000694773 -0.001227909 -0.000705908 18 1 -0.000068924 -0.000233669 0.000226391 19 1 0.000053767 0.000102477 -0.000076071 20 1 0.000057461 -0.000097343 0.000011545 21 6 0.001615692 -0.001761520 -0.000988134 22 1 -0.000200958 0.001104282 0.000381607 23 1 -0.000029851 -0.000043332 0.000488676 24 1 -0.000730360 0.000033170 -0.000536441 25 6 -0.000769509 0.002295591 0.000762376 26 1 0.000070994 0.000030037 -0.000069750 27 1 -0.000047001 0.000138075 -0.000002888 28 6 -0.000356361 0.001355420 0.000162154 29 1 -0.000087127 -0.000166713 -0.000147848 30 1 -0.000066607 0.000071072 -0.000040151 31 6 -0.000117401 0.000327995 -0.000143047 32 1 0.000002191 0.000039496 -0.000004043 33 6 -0.000538236 0.000686860 -0.000135168 34 6 -0.000841559 0.000523770 0.000030270 35 1 -0.000025722 0.000027227 0.000041315 36 1 -0.000083083 0.000022094 0.000006384 37 1 -0.000021701 0.000022382 0.000023605 38 6 -0.000047689 -0.000063749 -0.000089478 39 1 0.000004290 -0.000008960 -0.000012279 40 7 -0.000053947 0.000243575 0.000491184 41 1 0.000035150 0.000095856 0.000109077 42 1 -0.000008331 -0.000010002 0.000006899 43 6 -0.000035612 -0.000041226 -0.000099190 44 1 -0.000001850 0.000000054 -0.000004459 45 1 -0.000001920 -0.000001949 -0.000002285 46 6 -0.000018883 -0.000052539 -0.000089019 47 6 -0.000007273 -0.000054907 -0.000081369 48 1 -0.000004457 -0.000001697 -0.000006763 49 1 0.000003043 0.000000191 -0.000004364 50 1 -0.000001053 -0.000005167 0.000000158 51 6 -0.000006626 -0.000057378 -0.000069226 52 1 -0.000001580 -0.000002443 -0.000002936 53 6 0.000010849 -0.000051012 -0.000039249 54 1 -0.000000135 -0.000002714 -0.000002482 55 1 0.000001141 -0.000002567 -0.000001310 56 17 -0.000052093 -0.000107808 -0.000037011 57 1 0.000019248 0.000033011 0.000035652 58 1 0.000022828 -0.000016904 0.000023732 59 1 0.000007163 0.000021284 0.000031109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024819 RMS 0.000618566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16784 NET REACTION COORDINATE UP TO THIS POINT = 15.40016 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.649365 0.782312 0.616090 2 6 0 -2.909023 -0.951649 -0.021205 3 6 0 -4.047180 -1.111758 -0.817967 4 6 0 -4.206716 -0.320997 -2.060992 5 6 0 -4.775493 1.061875 -1.651912 6 6 0 -3.857268 1.653110 -0.603229 7 1 0 -2.045067 -0.515742 -0.522723 8 1 0 -3.244870 -0.173837 -2.558332 9 1 0 -4.891912 -0.821034 -2.750284 10 1 0 -4.828639 1.700267 -2.536394 11 1 0 -5.798291 0.956003 -1.278241 12 1 0 -2.886009 1.893063 -1.050143 13 6 0 -2.472274 1.232324 1.455949 14 1 0 -1.541704 1.281074 0.889781 15 1 0 -2.704264 2.245756 1.804934 16 1 0 -2.330468 0.610853 2.340032 17 6 0 -4.881506 0.558103 1.462763 18 1 0 -4.729589 -0.217338 2.217798 19 1 0 -5.074081 1.491152 2.004332 20 1 0 -5.778939 0.324969 0.890404 21 6 0 -5.170718 -1.993444 -0.419501 22 1 0 -5.033197 -2.942856 -0.953846 23 1 0 -5.199300 -2.222387 0.645426 24 1 0 -6.135685 -1.598456 -0.751497 25 6 0 -2.572039 -1.970347 1.059308 26 1 0 -3.257855 -1.879037 1.908720 27 1 0 -2.775368 -2.959798 0.633668 28 6 0 -1.128538 -1.958727 1.600096 29 1 0 -0.969456 -1.070761 2.215581 30 1 0 -1.055227 -2.814010 2.283715 31 6 0 0.856433 -1.032039 0.480217 32 1 0 0.684943 -0.177295 1.137550 33 6 0 -0.014026 -2.050996 0.581276 34 6 0 0.074779 -3.335776 -0.194056 35 1 0 -0.811527 -3.494942 -0.819858 36 1 0 0.943521 -3.371628 -0.850448 37 1 0 0.133748 -4.192082 0.487074 38 6 0 2.090530 -0.903568 -0.358557 39 1 0 1.968893 -0.062026 -1.053750 40 7 0 -5.350600 4.614504 -0.168320 41 1 0 -4.285646 2.608900 -0.247832 42 1 0 2.254194 -1.792959 -0.971470 43 6 0 3.325549 -0.622005 0.521266 44 1 0 3.095121 0.207075 1.198676 45 1 0 3.508645 -1.500812 1.153019 46 6 0 4.577012 -0.294494 -0.254722 47 6 0 5.139841 -1.411665 -1.086397 48 1 0 6.136947 -1.199804 -1.471404 49 1 0 5.203973 -2.328824 -0.491454 50 1 0 4.495529 -1.634483 -1.944226 51 6 0 5.111055 0.933402 -0.155259 52 1 0 4.630048 1.652474 0.504967 53 6 0 6.326556 1.441584 -0.842903 54 1 0 6.130805 2.389100 -1.346716 55 1 0 6.741551 0.741937 -1.564967 56 17 0 7.648124 1.799205 0.345004 57 1 0 -6.335557 4.583406 -0.409891 58 1 0 -5.287018 5.123603 0.707154 59 1 0 -4.901100 5.195171 -0.868810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3500825 0.0735803 0.0658134 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.1206657261 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000014 0.000020 -0.000004 Rot= 1.000000 -0.000004 0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95848398 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11331659D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001735119 -0.003933456 -0.000559453 2 6 -0.002143700 0.004136729 0.001842170 3 6 -0.000210726 0.000092866 -0.000523276 4 6 -0.000279003 -0.000904839 -0.000769636 5 6 0.000872707 -0.000208161 0.000113412 6 6 0.001240766 -0.001248325 0.000455224 7 1 0.000185697 0.000090430 -0.000245650 8 1 -0.000024863 -0.000060466 -0.000041871 9 1 -0.000109897 -0.000018374 -0.000043649 10 1 0.000082671 -0.000021093 -0.000013095 11 1 0.000039250 0.000014637 0.000006389 12 1 0.000091124 -0.000096522 -0.000012403 13 6 0.000344601 -0.000829860 0.000669814 14 1 0.000055458 0.000005153 0.000073489 15 1 -0.000115898 0.000006871 -0.000020519 16 1 -0.000001818 0.000081711 0.000108861 17 6 0.000765996 -0.001279826 -0.000059355 18 1 0.000012449 0.000343832 -0.000275163 19 1 0.000076780 -0.000337218 -0.000226958 20 1 0.000027693 -0.000068395 -0.000082844 21 6 -0.000985872 0.000820324 -0.000044144 22 1 0.000498228 -0.001362746 -0.000492928 23 1 0.000073358 -0.000008261 -0.000645959 24 1 0.000872908 -0.000325428 0.000356890 25 6 -0.000589158 0.002352607 0.000431602 26 1 -0.000145987 0.000142681 0.000270650 27 1 -0.000125972 -0.000050842 -0.000140259 28 6 -0.000490359 0.001216794 -0.000097986 29 1 0.000048279 0.000125010 0.000074035 30 1 -0.000061881 0.000059236 -0.000017832 31 6 -0.000143036 0.000354160 -0.000136390 32 1 0.000004459 0.000022179 -0.000015463 33 6 -0.000563417 0.000731615 -0.000114612 34 6 -0.000860854 0.000555243 0.000109784 35 1 -0.000068205 0.000014929 0.000018115 36 1 -0.000049613 0.000026271 -0.000020914 37 1 -0.000033122 0.000038748 0.000014119 38 6 -0.000050253 -0.000068595 -0.000093800 39 1 0.000006077 -0.000010281 -0.000012983 40 7 0.000027467 0.000250332 0.000504400 41 1 0.000174023 -0.000284988 0.000016345 42 1 -0.000008585 -0.000010264 0.000006401 43 6 -0.000041194 -0.000037904 -0.000098004 44 1 -0.000002315 -0.000002054 -0.000005808 45 1 -0.000002671 -0.000001692 -0.000003079 46 6 -0.000022677 -0.000052648 -0.000087471 47 6 -0.000009720 -0.000053685 -0.000074813 48 1 -0.000000849 0.000000017 -0.000008915 49 1 0.000002650 -0.000003668 -0.000002328 50 1 -0.000005392 -0.000005688 -0.000004101 51 6 -0.000009270 -0.000057971 -0.000069402 52 1 -0.000001603 -0.000003637 -0.000002623 53 6 0.000009717 -0.000055464 -0.000039920 54 1 -0.000000222 -0.000002555 -0.000001258 55 1 0.000000774 -0.000002305 -0.000000728 56 17 -0.000055559 -0.000109400 -0.000038423 57 1 -0.000061817 0.000034892 0.000019980 58 1 0.000020325 -0.000023236 0.000022106 59 1 0.000006937 0.000022575 0.000030230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136729 RMS 0.000628448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16744 NET REACTION COORDINATE UP TO THIS POINT = 15.56761 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643946 0.770673 0.614356 2 6 0 -2.914390 -0.939073 -0.015902 3 6 0 -4.048739 -1.111444 -0.819739 4 6 0 -4.207592 -0.323672 -2.063459 5 6 0 -4.772799 1.061081 -1.651560 6 6 0 -3.853192 1.648776 -0.602174 7 1 0 -2.048249 -0.512448 -0.524350 8 1 0 -3.245935 -0.177621 -2.561406 9 1 0 -4.895794 -0.821687 -2.751341 10 1 0 -4.824782 1.699168 -2.536110 11 1 0 -5.795543 0.956537 -1.278010 12 1 0 -2.881983 1.887950 -1.050053 13 6 0 -2.471385 1.230151 1.458120 14 1 0 -1.538712 1.280047 0.894941 15 1 0 -2.708397 2.243717 1.802948 16 1 0 -2.330113 0.611937 2.344506 17 6 0 -4.879155 0.554172 1.461404 18 1 0 -4.729121 -0.218041 2.218370 19 1 0 -5.071711 1.488022 1.998903 20 1 0 -5.776233 0.320086 0.888471 21 6 0 -5.170367 -1.994886 -0.421760 22 1 0 -5.022651 -2.949597 -0.954022 23 1 0 -5.196971 -2.224304 0.641439 24 1 0 -6.133977 -1.604629 -0.753876 25 6 0 -2.574502 -1.963412 1.060990 26 1 0 -3.257970 -1.873164 1.913282 27 1 0 -2.780160 -2.951792 0.632070 28 6 0 -1.129987 -1.954947 1.599827 29 1 0 -0.968985 -1.067922 2.216065 30 1 0 -1.058389 -2.810855 2.282777 31 6 0 0.856043 -1.030947 0.479801 32 1 0 0.685329 -0.175826 1.136829 33 6 0 -0.015717 -2.048805 0.580895 34 6 0 0.072213 -3.334109 -0.193730 35 1 0 -0.814856 -3.493954 -0.818347 36 1 0 0.940151 -3.370173 -0.851177 37 1 0 0.132154 -4.189946 0.487956 38 6 0 2.090402 -0.903770 -0.358823 39 1 0 1.969231 -0.062586 -1.054536 40 7 0 -5.350688 4.615099 -0.167104 41 1 0 -4.279763 2.602897 -0.244526 42 1 0 2.253757 -1.793619 -0.971158 43 6 0 3.325448 -0.622126 0.520982 44 1 0 3.095007 0.207016 1.198299 45 1 0 3.508540 -1.500866 1.152831 46 6 0 4.576964 -0.294652 -0.254980 47 6 0 5.139828 -1.411832 -1.086619 48 1 0 6.136824 -1.199853 -1.471862 49 1 0 5.204202 -2.328930 -0.491601 50 1 0 4.495374 -1.634833 -1.944312 51 6 0 5.111043 0.933230 -0.155473 52 1 0 4.630004 1.652294 0.504738 53 6 0 6.326595 1.441426 -0.843035 54 1 0 6.130831 2.388937 -1.346853 55 1 0 6.741655 0.741791 -1.565071 56 17 0 7.648082 1.799115 0.344941 57 1 0 -6.335976 4.585558 -0.407901 58 1 0 -5.285802 5.123186 0.708853 59 1 0 -4.901127 5.196070 -0.867311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3504210 0.0735883 0.0658356 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.6785692965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000066 -0.000060 -0.000005 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888491 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10931595D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99312626D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002054135 -0.003957836 -0.000628159 2 6 -0.001626085 0.004515248 0.001548322 3 6 -0.000741652 -0.000114003 -0.000747211 4 6 -0.000373486 -0.000993736 -0.000825761 5 6 0.001009830 -0.000304924 0.000246677 6 6 0.001544750 -0.001702185 0.000317676 7 1 -0.000323250 -0.000067062 0.000170388 8 1 -0.000021711 -0.000066092 -0.000048104 9 1 -0.000019557 0.000031566 0.000011666 10 1 0.000095665 0.000044457 -0.000099554 11 1 -0.000086880 0.000016873 0.000034132 12 1 0.000033849 -0.000066966 0.000019529 13 6 0.000405585 -0.000618282 0.000645016 14 1 -0.000068452 -0.000036140 0.000140240 15 1 -0.000093262 -0.000048914 -0.000037847 16 1 0.000022826 0.000032593 0.000155602 17 6 0.000901076 -0.001463399 -0.000892772 18 1 -0.000054529 -0.000302901 0.000285717 19 1 0.000036394 0.000313388 0.000014794 20 1 0.000052950 -0.000118831 0.000016387 21 6 0.001705475 -0.002098481 -0.001325601 22 1 -0.000241209 0.001326787 0.000517260 23 1 -0.000047171 -0.000045129 0.000515486 24 1 -0.000664338 -0.000032185 -0.000517018 25 6 -0.001157476 0.002201486 0.000655508 26 1 0.000127609 0.000015124 -0.000153195 27 1 0.000078937 0.000418565 0.000148183 28 6 -0.000596262 0.001260767 -0.000187173 29 1 0.000051333 0.000136286 0.000068607 30 1 -0.000052563 0.000013136 -0.000009358 31 6 -0.000145911 0.000381225 -0.000141451 32 1 0.000000713 0.000020590 -0.000020319 33 6 -0.000589776 0.000736130 -0.000161567 34 6 -0.000886867 0.000566048 0.000110841 35 1 -0.000056228 0.000020245 0.000031940 36 1 -0.000051485 0.000013004 -0.000020361 37 1 -0.000031318 0.000049422 -0.000002059 38 6 -0.000053575 -0.000068804 -0.000093355 39 1 0.000005196 -0.000010451 -0.000013508 40 7 -0.000062509 0.000260206 0.000459305 41 1 0.000038577 0.000124992 0.000126076 42 1 -0.000007100 -0.000013013 0.000006477 43 6 -0.000043765 -0.000044869 -0.000098276 44 1 -0.000003029 -0.000000092 -0.000005854 45 1 -0.000002502 -0.000000656 -0.000001760 46 6 -0.000025262 -0.000055255 -0.000086450 47 6 -0.000016410 -0.000054957 -0.000084487 48 1 -0.000004620 -0.000001681 -0.000005168 49 1 0.000003269 -0.000000969 -0.000002233 50 1 -0.000001163 -0.000005570 0.000001337 51 6 -0.000011411 -0.000060363 -0.000065438 52 1 -0.000001017 -0.000002683 -0.000004225 53 6 0.000005642 -0.000054022 -0.000037188 54 1 0.000000281 -0.000003228 -0.000002474 55 1 0.000001461 -0.000003051 -0.000001498 56 17 -0.000058817 -0.000112556 -0.000039467 57 1 0.000017574 0.000040627 0.000044810 58 1 0.000020624 -0.000024336 0.000028138 59 1 0.000006894 0.000014859 0.000038779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515248 RMS 0.000689273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16726 NET REACTION COORDINATE UP TO THIS POINT = 15.73486 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638164 0.759155 0.612685 2 6 0 -2.919716 -0.926582 -0.010963 3 6 0 -4.050502 -1.111705 -0.821905 4 6 0 -4.208719 -0.326394 -2.065770 5 6 0 -4.770183 1.060357 -1.651046 6 6 0 -3.849073 1.644353 -0.601016 7 1 0 -2.052342 -0.508555 -0.524414 8 1 0 -3.247037 -0.181192 -2.563773 9 1 0 -4.899149 -0.821773 -2.752851 10 1 0 -4.819354 1.698445 -2.536376 11 1 0 -5.794076 0.958199 -1.278633 12 1 0 -2.878433 1.883850 -1.049845 13 6 0 -2.470328 1.228248 1.460274 14 1 0 -1.536404 1.278614 0.899808 15 1 0 -2.712364 2.241876 1.800973 16 1 0 -2.329233 0.613015 2.348968 17 6 0 -4.876571 0.550089 1.459941 18 1 0 -4.731354 -0.220065 2.221296 19 1 0 -5.067685 1.487981 1.992414 20 1 0 -5.773773 0.315365 0.887246 21 6 0 -5.168246 -1.997458 -0.423437 22 1 0 -5.019897 -2.947588 -0.955708 23 1 0 -5.197187 -2.224784 0.641433 24 1 0 -6.134138 -1.611389 -0.761310 25 6 0 -2.577263 -1.956260 1.062695 26 1 0 -3.258781 -1.869680 1.915915 27 1 0 -2.781080 -2.942631 0.631153 28 6 0 -1.131683 -1.950979 1.599615 29 1 0 -0.967034 -1.065072 2.217626 30 1 0 -1.061610 -2.808380 2.281191 31 6 0 0.855562 -1.029854 0.479354 32 1 0 0.685483 -0.174366 1.135986 33 6 0 -0.017556 -2.046613 0.580384 34 6 0 0.069654 -3.332448 -0.193474 35 1 0 -0.818010 -3.492847 -0.817111 36 1 0 0.936950 -3.369070 -0.851785 37 1 0 0.130199 -4.187845 0.488612 38 6 0 2.090214 -0.903955 -0.359083 39 1 0 1.969504 -0.063128 -1.055313 40 7 0 -5.350762 4.615724 -0.165940 41 1 0 -4.274209 2.598323 -0.240954 42 1 0 2.253291 -1.794266 -0.970841 43 6 0 3.325287 -0.622237 0.520700 44 1 0 3.094833 0.206996 1.197897 45 1 0 3.508378 -1.500880 1.152684 46 6 0 4.576855 -0.294801 -0.255235 47 6 0 5.139751 -1.411982 -1.086849 48 1 0 6.136671 -1.199911 -1.472227 49 1 0 5.204343 -2.329002 -0.491726 50 1 0 4.495215 -1.635175 -1.944421 51 6 0 5.110983 0.933061 -0.155664 52 1 0 4.629919 1.652141 0.504506 53 6 0 6.326588 1.441269 -0.843143 54 1 0 6.130841 2.388771 -1.346983 55 1 0 6.741719 0.741641 -1.565150 56 17 0 7.648002 1.798996 0.344906 57 1 0 -6.336253 4.587476 -0.405793 58 1 0 -5.284555 5.122770 0.710523 59 1 0 -4.901196 5.196920 -0.865916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3507491 0.0735979 0.0658588 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.2281894043 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000013 0.000011 -0.000011 Rot= 1.000000 -0.000003 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95930719 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10368192D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97111215D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002165010 -0.004137567 -0.000521713 2 6 -0.001986204 0.004607138 0.001655128 3 6 -0.000489251 -0.000086204 -0.000629926 4 6 -0.000332555 -0.001066676 -0.000838262 5 6 0.000821631 -0.000110578 0.000105465 6 6 0.001336457 -0.001367776 0.000556861 7 1 -0.000183077 0.000013046 0.000091874 8 1 -0.000000571 -0.000060296 -0.000066456 9 1 -0.000132441 -0.000037537 -0.000069047 10 1 0.000072977 -0.000155710 0.000162827 11 1 0.000251388 0.000013112 -0.000049066 12 1 0.000128756 -0.000108092 -0.000010484 13 6 0.000200488 -0.000592696 0.000890161 14 1 0.000179651 0.000016032 0.000040540 15 1 -0.000035289 -0.000102783 -0.000060272 16 1 -0.000003538 0.000076641 0.000084973 17 6 0.000906371 -0.001272833 -0.000206637 18 1 -0.000009266 0.000176080 -0.000112919 19 1 0.000064699 -0.000293756 -0.000226234 20 1 0.000054331 -0.000081125 -0.000048069 21 6 -0.000502474 0.000263057 -0.000254725 22 1 0.000426725 -0.001023863 -0.000389042 23 1 0.000059074 -0.000010896 -0.000478993 24 1 0.000546497 -0.000257591 0.000159278 25 6 -0.000660427 0.002694008 0.000546143 26 1 -0.000094425 0.000109496 0.000164579 27 1 -0.000160687 -0.000110207 -0.000180892 28 6 -0.000447973 0.001586302 0.000124127 29 1 -0.000113832 -0.000206599 -0.000184682 30 1 -0.000086106 0.000114559 -0.000055653 31 6 -0.000165945 0.000364300 -0.000177400 32 1 0.000001711 0.000039627 -0.000010741 33 6 -0.000643569 0.000812568 -0.000168686 34 6 -0.000924500 0.000591333 0.000069617 35 1 -0.000063235 0.000020143 0.000019848 36 1 -0.000063335 0.000029291 -0.000007790 37 1 -0.000025909 0.000022712 0.000037353 38 6 -0.000056200 -0.000079478 -0.000088959 39 1 0.000005639 -0.000011313 -0.000014436 40 7 -0.000029325 0.000251368 0.000483207 41 1 0.000164658 -0.000249292 -0.000002891 42 1 -0.000009502 -0.000011533 0.000008092 43 6 -0.000048743 -0.000040326 -0.000096237 44 1 -0.000003410 -0.000000667 -0.000005617 45 1 -0.000003312 -0.000001549 -0.000002152 46 6 -0.000029521 -0.000054794 -0.000086155 47 6 -0.000015080 -0.000057806 -0.000072958 48 1 -0.000003110 -0.000000776 -0.000008350 49 1 0.000001805 -0.000001223 -0.000003839 50 1 -0.000004548 -0.000005656 -0.000002538 51 6 -0.000013082 -0.000061465 -0.000067758 52 1 -0.000002392 -0.000003099 -0.000002025 53 6 0.000005845 -0.000058589 -0.000038557 54 1 -0.000000698 -0.000002911 -0.000001565 55 1 0.000000208 -0.000002701 -0.000000323 56 17 -0.000061704 -0.000114266 -0.000040151 57 1 -0.000026579 0.000041343 0.000029290 58 1 0.000027360 -0.000028997 0.000021324 59 1 0.000010534 0.000027071 0.000031513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607138 RMS 0.000662752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16738 NET REACTION COORDINATE UP TO THIS POINT = 15.90224 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.632110 0.747665 0.611192 2 6 0 -2.925330 -0.913853 -0.005756 3 6 0 -4.052374 -1.111885 -0.823907 4 6 0 -4.209629 -0.329310 -2.068269 5 6 0 -4.767411 1.059517 -1.650410 6 6 0 -3.844937 1.640191 -0.599752 7 1 0 -2.056918 -0.503273 -0.522680 8 1 0 -3.247959 -0.184917 -2.566545 9 1 0 -4.902876 -0.822334 -2.754308 10 1 0 -4.816329 1.696875 -2.535462 11 1 0 -5.790584 0.958094 -1.277742 12 1 0 -2.874449 1.879269 -1.049617 13 6 0 -2.469285 1.226545 1.462604 14 1 0 -1.533030 1.278036 0.905070 15 1 0 -2.715511 2.239986 1.799247 16 1 0 -2.328894 0.614452 2.353530 17 6 0 -4.873881 0.546266 1.458695 18 1 0 -4.731914 -0.221110 2.223008 19 1 0 -5.065177 1.485489 1.986702 20 1 0 -5.770848 0.310697 0.885613 21 6 0 -5.167722 -1.999363 -0.425774 22 1 0 -5.011153 -2.952918 -0.956306 23 1 0 -5.195732 -2.226473 0.638027 24 1 0 -6.132960 -1.617808 -0.765465 25 6 0 -2.579657 -1.949464 1.064045 26 1 0 -3.259252 -1.865423 1.919222 27 1 0 -2.785021 -2.934867 0.629027 28 6 0 -1.133247 -1.947089 1.599314 29 1 0 -0.968545 -1.062529 2.216928 30 1 0 -1.064839 -2.804853 2.280333 31 6 0 0.855111 -1.028744 0.478881 32 1 0 0.685785 -0.172883 1.135255 33 6 0 -0.019369 -2.044339 0.579910 34 6 0 0.067111 -3.330806 -0.193183 35 1 0 -0.821058 -3.491957 -0.815895 36 1 0 0.933822 -3.367671 -0.852249 37 1 0 0.128699 -4.185784 0.489519 38 6 0 2.090068 -0.904157 -0.359332 39 1 0 1.969820 -0.063648 -1.056033 40 7 0 -5.350884 4.616266 -0.164930 41 1 0 -4.268724 2.592905 -0.238291 42 1 0 2.252864 -1.794885 -0.970553 43 6 0 3.325161 -0.622360 0.520443 44 1 0 3.094695 0.206940 1.197553 45 1 0 3.508256 -1.500924 1.152541 46 6 0 4.576782 -0.294958 -0.255473 47 6 0 5.139713 -1.412145 -1.087053 48 1 0 6.136553 -1.199981 -1.472585 49 1 0 5.204473 -2.329108 -0.491867 50 1 0 4.495080 -1.635467 -1.944523 51 6 0 5.110952 0.932888 -0.155854 52 1 0 4.629868 1.651964 0.504313 53 6 0 6.326605 1.441109 -0.843260 54 1 0 6.130842 2.388611 -1.347096 55 1 0 6.741787 0.741493 -1.565243 56 17 0 7.647951 1.798897 0.344847 57 1 0 -6.336592 4.589521 -0.404075 58 1 0 -5.283356 5.122030 0.712129 59 1 0 -4.901132 5.197853 -0.864462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510753 0.0736066 0.0658810 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.7864452326 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000039 -0.000047 0.000001 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95974138 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10459622D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94778554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002051413 -0.003923182 -0.000412332 2 6 -0.002332522 0.004560477 0.001985699 3 6 -0.000607425 -0.000057368 -0.000838299 4 6 -0.000378337 -0.001153369 -0.000906886 5 6 0.001157727 -0.000487225 0.000456799 6 6 0.001653090 -0.001756035 0.000401945 7 1 0.000128170 0.000046895 -0.000260433 8 1 -0.000020971 -0.000086771 -0.000059472 9 1 -0.000062035 0.000024045 -0.000024210 10 1 0.000126253 0.000095286 -0.000181285 11 1 -0.000150366 0.000009689 0.000077328 12 1 0.000072992 -0.000094068 0.000012221 13 6 0.000543261 -0.000593338 0.000775979 14 1 -0.000061732 -0.000054207 0.000182542 15 1 -0.000128337 0.000048945 -0.000032704 16 1 0.000040611 0.000027743 0.000126271 17 6 0.001033437 -0.001576053 -0.000566903 18 1 -0.000023708 -0.000034449 0.000033211 19 1 0.000066569 0.000164409 -0.000049588 20 1 0.000083395 -0.000131096 -0.000025993 21 6 0.001127894 -0.001632631 -0.001190693 22 1 -0.000051738 0.000700540 0.000268981 23 1 -0.000031393 -0.000040591 0.000287096 24 1 -0.000317705 -0.000130954 -0.000346165 25 6 -0.001142140 0.002243578 0.000398180 26 1 0.000003045 0.000088520 0.000050889 27 1 0.000037872 0.000386343 0.000052601 28 6 -0.000800877 0.001158393 -0.000476788 29 1 0.000184716 0.000427557 0.000281162 30 1 -0.000070267 0.000017446 0.000003256 31 6 -0.000181688 0.000409600 -0.000152565 32 1 0.000005307 0.000026331 -0.000029141 33 6 -0.000649242 0.000797641 -0.000182058 34 6 -0.000911909 0.000591406 0.000135886 35 1 -0.000074071 0.000020004 0.000029234 36 1 -0.000065398 0.000027840 -0.000015940 37 1 -0.000049082 0.000078393 -0.000003716 38 6 -0.000060895 -0.000065899 -0.000090936 39 1 0.000008605 -0.000013501 -0.000019134 40 7 -0.000039062 0.000240605 0.000429137 41 1 0.000084204 0.000021321 0.000169080 42 1 -0.000010178 -0.000017102 0.000007345 43 6 -0.000052431 -0.000045020 -0.000092217 44 1 -0.000004162 -0.000001375 -0.000009034 45 1 -0.000003631 -0.000000625 -0.000003088 46 6 -0.000033437 -0.000055885 -0.000082045 47 6 -0.000023546 -0.000054328 -0.000077046 48 1 -0.000002313 -0.000001957 -0.000007726 49 1 0.000002906 -0.000003719 -0.000002092 50 1 -0.000003087 -0.000007110 -0.000001935 51 6 -0.000016555 -0.000062036 -0.000061592 52 1 -0.000001137 -0.000004498 -0.000005575 53 6 -0.000000135 -0.000056423 -0.000035028 54 1 0.000000285 -0.000004277 -0.000002850 55 1 0.000001863 -0.000003963 -0.000002251 56 17 -0.000064540 -0.000117392 -0.000041165 57 1 -0.000016469 0.000052125 0.000039470 58 1 0.000023630 -0.000021495 0.000047299 59 1 0.000005276 0.000022809 0.000037276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560477 RMS 0.000692491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16795 NET REACTION COORDINATE UP TO THIS POINT = 16.07019 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626336 0.736827 0.610059 2 6 0 -2.931035 -0.901239 -0.000787 3 6 0 -4.054171 -1.112112 -0.826222 4 6 0 -4.210716 -0.332457 -2.070845 5 6 0 -4.764599 1.058432 -1.649513 6 6 0 -3.840551 1.635588 -0.598378 7 1 0 -2.059752 -0.502907 -0.526765 8 1 0 -3.249014 -0.188669 -2.569188 9 1 0 -4.906560 -0.822462 -2.756124 10 1 0 -4.810841 1.695841 -2.535480 11 1 0 -5.788896 0.959297 -1.277781 12 1 0 -2.870535 1.874794 -1.049272 13 6 0 -2.468096 1.225022 1.465035 14 1 0 -1.530740 1.276763 0.909995 15 1 0 -2.719236 2.238650 1.797533 16 1 0 -2.327873 0.615894 2.358186 17 6 0 -4.871087 0.542324 1.457470 18 1 0 -4.732141 -0.222436 2.224641 19 1 0 -5.061552 1.484445 1.981140 20 1 0 -5.767824 0.305756 0.884234 21 6 0 -5.165990 -2.001976 -0.427811 22 1 0 -5.006376 -2.953037 -0.957806 23 1 0 -5.195816 -2.227143 0.637192 24 1 0 -6.132673 -1.624989 -0.772291 25 6 0 -2.582654 -1.942358 1.065468 26 1 0 -3.260127 -1.861387 1.922402 27 1 0 -2.786634 -2.925858 0.627437 28 6 0 -1.135182 -1.943007 1.598789 29 1 0 -0.965703 -1.059202 2.218916 30 1 0 -1.068324 -2.802242 2.278541 31 6 0 0.854588 -1.027618 0.478405 32 1 0 0.685924 -0.171328 1.134314 33 6 0 -0.021298 -2.042075 0.579326 34 6 0 0.064553 -3.329100 -0.192902 35 1 0 -0.824035 -3.490941 -0.814817 36 1 0 0.930750 -3.366442 -0.852576 37 1 0 0.126631 -4.183516 0.490305 38 6 0 2.089884 -0.904350 -0.359576 39 1 0 1.970134 -0.064220 -1.056833 40 7 0 -5.350988 4.616844 -0.163838 41 1 0 -4.263036 2.587837 -0.234316 42 1 0 2.252402 -1.795555 -0.970205 43 6 0 3.324997 -0.622471 0.520184 44 1 0 3.094510 0.206918 1.197166 45 1 0 3.508091 -1.500942 1.152410 46 6 0 4.576673 -0.295106 -0.255703 47 6 0 5.139639 -1.412295 -1.087257 48 1 0 6.136409 -1.200047 -1.472934 49 1 0 5.204603 -2.329196 -0.491981 50 1 0 4.494924 -1.635796 -1.944621 51 6 0 5.110894 0.932720 -0.156029 52 1 0 4.629784 1.651808 0.504097 53 6 0 6.326597 1.440950 -0.843359 54 1 0 6.130846 2.388443 -1.347218 55 1 0 6.741849 0.741341 -1.565314 56 17 0 7.647879 1.798787 0.344810 57 1 0 -6.336937 4.591613 -0.402241 58 1 0 -5.282250 5.121469 0.713789 59 1 0 -4.901072 5.198728 -0.862995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3513965 0.0736162 0.0659043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.3242374235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000048 -0.000021 -0.000027 Rot= 1.000000 -0.000002 0.000002 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96018136 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10654393D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92396551D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002452164 -0.003937462 -0.000414657 2 6 -0.001514075 0.004802339 0.001201861 3 6 -0.000796426 -0.000255033 -0.000723161 4 6 -0.000333943 -0.001240983 -0.000924754 5 6 0.000929338 -0.000219161 0.000251643 6 6 0.001489384 -0.001419497 0.000627279 7 1 -0.000724238 -0.000079152 0.000538447 8 1 -0.000024033 -0.000080641 -0.000073298 9 1 -0.000103507 -0.000013658 -0.000054346 10 1 0.000094759 -0.000159281 0.000162094 11 1 0.000225614 0.000009518 -0.000033337 12 1 0.000106879 -0.000123185 0.000016333 13 6 0.000241615 -0.000436930 0.001003968 14 1 0.000180776 -0.000000103 0.000077737 15 1 -0.000019721 -0.000086241 -0.000064565 16 1 0.000007121 0.000060603 0.000073264 17 6 0.001067849 -0.001209264 -0.000488181 18 1 -0.000036718 -0.000123242 0.000177888 19 1 0.000059990 -0.000142629 -0.000185947 20 1 0.000057707 -0.000118784 -0.000026040 21 6 -0.000045368 -0.000352211 -0.000533123 22 1 0.000310495 -0.000572066 -0.000203256 23 1 0.000054990 -0.000024944 -0.000371954 24 1 0.000292653 -0.000252046 -0.000021408 25 6 -0.000872021 0.002704993 0.000554487 26 1 -0.000025532 0.000083698 0.000026001 27 1 -0.000126549 0.000028667 -0.000100907 28 6 -0.000461131 0.001819739 0.000190904 29 1 -0.000202523 -0.000357149 -0.000323360 30 1 -0.000103986 0.000129794 -0.000071192 31 6 -0.000190005 0.000397666 -0.000196056 32 1 -0.000002160 0.000040003 -0.000022619 33 6 -0.000714375 0.000870883 -0.000218945 34 6 -0.000949756 0.000631564 0.000099343 35 1 -0.000091985 0.000025707 0.000013848 36 1 -0.000051471 0.000026970 -0.000028840 37 1 -0.000038897 0.000030437 0.000043592 38 6 -0.000064389 -0.000084015 -0.000088600 39 1 0.000006529 -0.000015437 -0.000016424 40 7 -0.000076813 0.000237056 0.000427951 41 1 0.000175604 -0.000209765 -0.000015567 42 1 -0.000011343 -0.000013557 0.000010952 43 6 -0.000057259 -0.000043215 -0.000092747 44 1 -0.000004721 -0.000000161 -0.000006745 45 1 -0.000004146 -0.000001219 -0.000002086 46 6 -0.000036388 -0.000057033 -0.000082322 47 6 -0.000021795 -0.000059533 -0.000072622 48 1 -0.000005569 -0.000001798 -0.000007400 49 1 0.000001593 -0.000000934 -0.000004478 50 1 -0.000003817 -0.000006367 -0.000001369 51 6 -0.000018281 -0.000064027 -0.000063547 52 1 -0.000002711 -0.000003336 -0.000002980 53 6 0.000000153 -0.000061011 -0.000036033 54 1 -0.000000807 -0.000003757 -0.000002150 55 1 0.000000343 -0.000003579 -0.000000752 56 17 -0.000067888 -0.000119373 -0.000042012 57 1 0.000007620 0.000052352 0.000043060 58 1 0.000031110 -0.000027528 0.000040552 59 1 0.000010059 0.000027318 0.000036578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802339 RMS 0.000671625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16813 NET REACTION COORDINATE UP TO THIS POINT = 16.23832 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.619802 0.726014 0.609031 2 6 0 -2.936796 -0.888768 0.003873 3 6 0 -4.056335 -1.112839 -0.828507 4 6 0 -4.211659 -0.335716 -2.073298 5 6 0 -4.761680 1.057392 -1.648432 6 6 0 -3.836235 1.631514 -0.596786 7 1 0 -2.066185 -0.495450 -0.521723 8 1 0 -3.249940 -0.192453 -2.571658 9 1 0 -4.910101 -0.822672 -2.757943 10 1 0 -4.807122 1.694062 -2.534432 11 1 0 -5.785686 0.959359 -1.276765 12 1 0 -2.866587 1.870550 -1.048805 13 6 0 -2.466799 1.223917 1.467611 14 1 0 -1.527325 1.276414 0.915366 15 1 0 -2.721944 2.237458 1.795956 16 1 0 -2.327135 0.617948 2.362968 17 6 0 -4.867989 0.538612 1.456299 18 1 0 -4.733819 -0.223866 2.227801 19 1 0 -5.058851 1.482748 1.975136 20 1 0 -5.764509 0.301152 0.882732 21 6 0 -5.165156 -2.004565 -0.430391 22 1 0 -4.999001 -2.957563 -0.958720 23 1 0 -5.194501 -2.229217 0.633826 24 1 0 -6.131796 -1.632247 -0.777711 25 6 0 -2.585232 -1.935710 1.066480 26 1 0 -3.261124 -1.857797 1.924677 27 1 0 -2.789692 -2.918267 0.625569 28 6 0 -1.136972 -1.938909 1.598348 29 1 0 -0.968061 -1.056580 2.217598 30 1 0 -1.071808 -2.798509 2.277547 31 6 0 0.854045 -1.026444 0.477877 32 1 0 0.685992 -0.169755 1.133382 33 6 0 -0.023258 -2.039678 0.578749 34 6 0 0.061978 -3.327395 -0.192604 35 1 0 -0.827181 -3.489959 -0.813650 36 1 0 0.927674 -3.365189 -0.853109 37 1 0 0.124913 -4.181352 0.491249 38 6 0 2.089699 -0.904552 -0.359812 39 1 0 1.970447 -0.064763 -1.057567 40 7 0 -5.351125 4.617360 -0.162973 41 1 0 -4.257594 2.582935 -0.231975 42 1 0 2.251938 -1.796195 -0.969868 43 6 0 3.324830 -0.622596 0.519945 44 1 0 3.094332 0.206865 1.196837 45 1 0 3.507926 -1.500980 1.152296 46 6 0 4.576563 -0.295267 -0.255923 47 6 0 5.139563 -1.412459 -1.087449 48 1 0 6.136260 -1.200126 -1.473243 49 1 0 5.204676 -2.329301 -0.492111 50 1 0 4.494765 -1.636079 -1.944714 51 6 0 5.110835 0.932540 -0.156200 52 1 0 4.629710 1.651631 0.503919 53 6 0 6.326585 1.440780 -0.843461 54 1 0 6.130822 2.388274 -1.347315 55 1 0 6.741883 0.741183 -1.565395 56 17 0 7.647814 1.798671 0.344757 57 1 0 -6.337213 4.593647 -0.400663 58 1 0 -5.281055 5.120462 0.715408 59 1 0 -4.900967 5.199729 -0.861559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3517057 0.0736262 0.0659269 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.8776692203 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000017 -0.000025 0.000011 Rot= 1.000000 -0.000001 0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96061748 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10834599D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89944537D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938667 -0.003514177 -0.000024858 2 6 -0.002872446 0.004103360 0.002383815 3 6 -0.000537154 -0.000022485 -0.000932810 4 6 -0.000385157 -0.001254887 -0.000964441 5 6 0.001146626 -0.000506987 0.000505600 6 6 0.001688365 -0.001729561 0.000467321 7 1 0.000696800 0.000180551 -0.000751369 8 1 -0.000006833 -0.000102292 -0.000074145 9 1 -0.000112539 -0.000003513 -0.000070085 10 1 0.000129502 0.000013909 -0.000065132 11 1 0.000005370 0.000004870 0.000047432 12 1 0.000116130 -0.000118395 0.000005802 13 6 0.000544782 -0.000454718 0.000924462 14 1 0.000020433 -0.000027540 0.000184664 15 1 -0.000085336 0.000010555 -0.000055413 16 1 0.000025351 0.000023000 0.000113810 17 6 0.001093209 -0.001632947 -0.000174766 18 1 0.000017169 0.000222094 -0.000237965 19 1 0.000081776 0.000033573 -0.000104684 20 1 0.000097823 -0.000150089 -0.000066472 21 6 0.000774347 -0.001478929 -0.001201277 22 1 0.000067141 0.000339099 0.000111849 23 1 -0.000037949 -0.000050691 0.000220780 24 1 -0.000111879 -0.000200556 -0.000257057 25 6 -0.001125232 0.002330594 0.000252066 26 1 -0.000034331 0.000124205 0.000106912 27 1 -0.000027691 0.000319726 -0.000029514 28 6 -0.000916376 0.001183793 -0.000579635 29 1 0.000201390 0.000502313 0.000327274 30 1 -0.000075593 0.000051482 0.000001983 31 6 -0.000213725 0.000427576 -0.000187137 32 1 0.000008393 0.000052295 -0.000020944 33 6 -0.000698486 0.000855402 -0.000212466 34 6 -0.000952161 0.000626500 0.000085237 35 1 -0.000057609 0.000030075 0.000045259 36 1 -0.000115952 0.000040577 0.000020504 37 1 -0.000055000 0.000076401 0.000013529 38 6 -0.000068964 -0.000067908 -0.000087611 39 1 0.000010774 -0.000016477 -0.000023998 40 7 -0.000020693 0.000223553 0.000410870 41 1 0.000117597 -0.000047200 0.000171617 42 1 -0.000013529 -0.000020074 0.000009771 43 6 -0.000063050 -0.000045033 -0.000087540 44 1 -0.000005058 -0.000001374 -0.000010739 45 1 -0.000004544 -0.000000943 -0.000003562 46 6 -0.000041757 -0.000057446 -0.000077008 47 6 -0.000031058 -0.000055140 -0.000069054 48 1 -0.000000401 -0.000002002 -0.000010051 49 1 0.000002346 -0.000005250 -0.000002203 50 1 -0.000005157 -0.000008399 -0.000004987 51 6 -0.000022095 -0.000064631 -0.000058314 52 1 -0.000001714 -0.000005245 -0.000005886 53 6 -0.000006022 -0.000059870 -0.000032733 54 1 0.000000176 -0.000005005 -0.000003306 55 1 0.000001872 -0.000004722 -0.000002532 56 17 -0.000070612 -0.000122288 -0.000042979 57 1 -0.000042371 0.000061301 0.000037328 58 1 0.000027759 -0.000029928 0.000042579 59 1 0.000004675 0.000029896 0.000042207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103360 RMS 0.000684224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16815 NET REACTION COORDINATE UP TO THIS POINT = 16.40647 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614135 0.716323 0.608656 2 6 0 -2.942604 -0.876599 0.008692 3 6 0 -4.058158 -1.113137 -0.830954 4 6 0 -4.212700 -0.339288 -2.076230 5 6 0 -4.758511 1.056015 -1.647207 6 6 0 -3.831516 1.626889 -0.595204 7 1 0 -2.067783 -0.497944 -0.529087 8 1 0 -3.250968 -0.196769 -2.574911 9 1 0 -4.914318 -0.822913 -2.760029 10 1 0 -4.802458 1.692469 -2.533580 11 1 0 -5.782681 0.959443 -1.275716 12 1 0 -2.861984 1.865422 -1.048117 13 6 0 -2.465537 1.222754 1.470468 14 1 0 -1.524564 1.275467 0.920845 15 1 0 -2.724720 2.236396 1.794628 16 1 0 -2.326376 0.619721 2.368008 17 6 0 -4.865054 0.534775 1.455369 18 1 0 -4.732258 -0.224589 2.228440 19 1 0 -5.055956 1.480934 1.970161 20 1 0 -5.760786 0.295559 0.881135 21 6 0 -5.163619 -2.007601 -0.432871 22 1 0 -4.992498 -2.959241 -0.960373 23 1 0 -5.194843 -2.230285 0.632409 24 1 0 -6.131266 -1.640496 -0.784847 25 6 0 -2.588358 -1.928612 1.067649 26 1 0 -3.262227 -1.853519 1.927587 27 1 0 -2.792113 -2.909395 0.623436 28 6 0 -1.139160 -1.934538 1.597631 29 1 0 -0.966217 -1.052694 2.218826 30 1 0 -1.075501 -2.795055 2.276033 31 6 0 0.853450 -1.025196 0.477326 32 1 0 0.686187 -0.167935 1.132326 33 6 0 -0.025354 -2.037207 0.578094 34 6 0 0.059205 -3.325555 -0.192308 35 1 0 -0.830280 -3.488840 -0.812577 36 1 0 0.924389 -3.363736 -0.853206 37 1 0 0.122674 -4.178853 0.492259 38 6 0 2.089508 -0.904771 -0.360065 39 1 0 1.970838 -0.065433 -1.058484 40 7 0 -5.351224 4.617924 -0.161933 41 1 0 -4.251591 2.577778 -0.228347 42 1 0 2.251431 -1.796967 -0.969434 43 6 0 3.324648 -0.622718 0.519688 44 1 0 3.094123 0.206838 1.196438 45 1 0 3.507737 -1.501007 1.152170 46 6 0 4.576445 -0.295429 -0.256146 47 6 0 5.139479 -1.412622 -1.087651 48 1 0 6.136091 -1.200195 -1.473645 49 1 0 5.204819 -2.329409 -0.492233 50 1 0 4.494569 -1.636432 -1.944797 51 6 0 5.110773 0.932357 -0.156371 52 1 0 4.629619 1.651455 0.503711 53 6 0 6.326573 1.440607 -0.843560 54 1 0 6.130817 2.388085 -1.347443 55 1 0 6.741937 0.741011 -1.565463 56 17 0 7.647745 1.798557 0.344712 57 1 0 -6.337589 4.596125 -0.398984 58 1 0 -5.279832 5.119454 0.717245 59 1 0 -4.900856 5.200926 -0.859837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3520112 0.0736362 0.0659507 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.4003778003 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000070 -0.000054 -0.000044 Rot= 1.000000 -0.000002 0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96104307 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10982655D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87557031D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002510063 -0.003292235 -0.000185683 2 6 -0.000946001 0.004450700 0.000629892 3 6 -0.001014458 -0.000375573 -0.000785176 4 6 -0.000326373 -0.001372026 -0.000980560 5 6 0.001184297 -0.000493862 0.000525173 6 6 0.001670621 -0.001435388 0.000580588 7 1 -0.001132442 -0.000137825 0.000888025 8 1 -0.000054871 -0.000088968 -0.000064986 9 1 -0.000043340 0.000021014 -0.000015072 10 1 0.000123650 -0.000030997 -0.000004249 11 1 0.000013460 0.000010055 0.000033043 12 1 0.000058325 -0.000123769 0.000042543 13 6 0.000434746 -0.000342234 0.001024087 14 1 0.000070667 -0.000035924 0.000135213 15 1 -0.000043601 0.000025321 -0.000019121 16 1 -0.000003351 0.000040704 0.000082461 17 6 0.001159520 -0.001103772 -0.000648014 18 1 -0.000040435 -0.000330414 0.000392850 19 1 0.000029522 -0.000018909 -0.000126487 20 1 0.000037617 -0.000147799 -0.000013255 21 6 0.000204570 -0.000817760 -0.000773190 22 1 0.000237138 -0.000286494 -0.000069216 23 1 0.000041939 -0.000038914 -0.000325377 24 1 0.000188758 -0.000266552 -0.000117010 25 6 -0.000992228 0.002489419 0.000336879 26 1 -0.000035689 0.000096903 0.000039873 27 1 -0.000083038 0.000117356 -0.000020377 28 6 -0.000616205 0.001811901 -0.000012794 29 1 -0.000121299 -0.000185264 -0.000208949 30 1 -0.000091289 0.000088373 -0.000038671 31 6 -0.000221776 0.000453558 -0.000202131 32 1 -0.000005465 0.000024364 -0.000039468 33 6 -0.000773786 0.000922739 -0.000237535 34 6 -0.001001344 0.000671999 0.000156326 35 1 -0.000101709 0.000027368 0.000017235 36 1 -0.000036931 0.000020345 -0.000051787 37 1 -0.000053713 0.000050323 0.000025932 38 6 -0.000074214 -0.000092612 -0.000093304 39 1 0.000007369 -0.000019700 -0.000017786 40 7 -0.000102670 0.000224899 0.000380095 41 1 0.000155503 -0.000100484 0.000002968 42 1 -0.000011769 -0.000014059 0.000013893 43 6 -0.000067875 -0.000046020 -0.000090363 44 1 -0.000005994 0.000000670 -0.000007360 45 1 -0.000004764 -0.000000499 -0.000001424 46 6 -0.000043960 -0.000060324 -0.000078045 47 6 -0.000031028 -0.000062134 -0.000073474 48 1 -0.000007850 -0.000002501 -0.000005815 49 1 0.000001619 -0.000000442 -0.000004255 50 1 -0.000002790 -0.000006364 0.000000780 51 6 -0.000024417 -0.000067411 -0.000058932 52 1 -0.000002813 -0.000003103 -0.000003681 53 6 -0.000006236 -0.000065004 -0.000033190 54 1 -0.000000670 -0.000004078 -0.000002533 55 1 0.000000501 -0.000004141 -0.000000707 56 17 -0.000075136 -0.000124571 -0.000044501 57 1 0.000022406 0.000057014 0.000065395 58 1 0.000027148 -0.000036773 0.000041582 59 1 0.000022089 0.000029874 0.000039646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004450700 RMS 0.000643912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16801 NET REACTION COORDINATE UP TO THIS POINT = 16.57448 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607376 0.706831 0.608362 2 6 0 -2.948349 -0.864985 0.012454 3 6 0 -4.060533 -1.114367 -0.833544 4 6 0 -4.213712 -0.343036 -2.078713 5 6 0 -4.755220 1.054592 -1.645601 6 6 0 -3.826728 1.622739 -0.593326 7 1 0 -2.075095 -0.490391 -0.523328 8 1 0 -3.252005 -0.200790 -2.577252 9 1 0 -4.917795 -0.822830 -2.762198 10 1 0 -4.796981 1.690731 -2.532669 11 1 0 -5.780183 0.960223 -1.274831 12 1 0 -2.857754 1.861135 -1.047423 13 6 0 -2.463942 1.222236 1.473525 14 1 0 -1.521444 1.274928 0.926439 15 1 0 -2.727032 2.236139 1.793460 16 1 0 -2.325514 0.622398 2.373359 17 6 0 -4.861585 0.531162 1.454383 18 1 0 -4.733655 -0.225994 2.232309 19 1 0 -5.053484 1.479486 1.964369 20 1 0 -5.756915 0.290478 0.879741 21 6 0 -5.162502 -2.011039 -0.435896 22 1 0 -4.985324 -2.963685 -0.961517 23 1 0 -5.194112 -2.232703 0.628955 24 1 0 -6.130351 -1.649116 -0.791903 25 6 0 -2.591304 -1.921963 1.068347 26 1 0 -3.263635 -1.849266 1.929681 27 1 0 -2.794749 -2.902061 0.622442 28 6 0 -1.141336 -1.930003 1.596933 29 1 0 -0.967118 -1.049372 2.218323 30 1 0 -1.079203 -2.791319 2.274567 31 6 0 0.852761 -1.023854 0.476715 32 1 0 0.686022 -0.166133 1.131111 33 6 0 -0.027591 -2.034538 0.577395 34 6 0 0.056366 -3.323627 -0.191951 35 1 0 -0.833615 -3.487626 -0.811412 36 1 0 0.921085 -3.362525 -0.853692 37 1 0 0.120409 -4.176395 0.493237 38 6 0 2.089264 -0.904999 -0.360302 39 1 0 1.971186 -0.066090 -1.059336 40 7 0 -5.351382 4.618421 -0.161085 41 1 0 -4.245765 2.573417 -0.225922 42 1 0 2.250882 -1.797717 -0.968976 43 6 0 3.324421 -0.622845 0.519451 44 1 0 3.093876 0.206804 1.196082 45 1 0 3.507507 -1.501023 1.152090 46 6 0 4.576288 -0.295603 -0.256358 47 6 0 5.139355 -1.412798 -1.087835 48 1 0 6.135883 -1.200274 -1.473958 49 1 0 5.204880 -2.329510 -0.492332 50 1 0 4.494349 -1.636758 -1.944856 51 6 0 5.110679 0.932162 -0.156534 52 1 0 4.629510 1.651275 0.503526 53 6 0 6.326529 1.440416 -0.843655 54 1 0 6.130769 2.387895 -1.347539 55 1 0 6.741943 0.740828 -1.565533 56 17 0 7.647658 1.798427 0.344657 57 1 0 -6.337880 4.598274 -0.397316 58 1 0 -5.278595 5.118123 0.719005 59 1 0 -4.900630 5.202008 -0.858262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3523014 0.0736479 0.0659744 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9305400541 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000021 -0.000013 0.000022 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96144999 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11120655D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85198239D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746326 -0.002691248 0.000379600 2 6 -0.002686579 0.003282538 0.002207310 3 6 -0.000576937 -0.000077858 -0.000930966 4 6 -0.000360804 -0.001281882 -0.000959463 5 6 0.001045930 -0.000403744 0.000444448 6 6 0.001623157 -0.001466365 0.000525990 7 1 0.000849291 0.000224599 -0.000837970 8 1 0.000011324 -0.000099540 -0.000086587 9 1 -0.000137606 -0.000030442 -0.000096085 10 1 0.000103511 -0.000134050 0.000145638 11 1 0.000255207 0.000000413 -0.000021678 12 1 0.000142381 -0.000124928 0.000002802 13 6 0.000434484 -0.000293837 0.001068450 14 1 0.000157669 0.000010329 0.000150930 15 1 -0.000008229 -0.000064635 -0.000071271 16 1 -0.000001007 0.000028011 0.000087415 17 6 0.001088236 -0.001498417 -0.000016782 18 1 0.000040018 0.000235853 -0.000260907 19 1 0.000047067 0.000002468 -0.000103821 20 1 0.000096523 -0.000157260 -0.000067421 21 6 0.000495108 -0.001458698 -0.001194189 22 1 0.000141070 0.000100260 0.000045731 23 1 -0.000035229 -0.000053736 0.000075632 24 1 0.000040513 -0.000252478 -0.000181416 25 6 -0.001084998 0.002341280 0.000294444 26 1 0.000006630 0.000118832 -0.000003385 27 1 -0.000080770 0.000202770 -0.000058199 28 6 -0.000778592 0.001500877 -0.000284927 29 1 -0.000011894 0.000125745 0.000015366 30 1 -0.000079161 0.000125593 -0.000024014 31 6 -0.000244628 0.000442989 -0.000229424 32 1 0.000007910 0.000068223 -0.000014586 33 6 -0.000739859 0.000925513 -0.000248393 34 6 -0.000990687 0.000671621 0.000067835 35 1 -0.000085235 0.000035866 0.000033277 36 1 -0.000118685 0.000043261 0.000023502 37 1 -0.000055478 0.000059854 0.000037930 38 6 -0.000079328 -0.000076748 -0.000086521 39 1 0.000011457 -0.000019427 -0.000026120 40 7 -0.000011590 0.000205420 0.000379829 41 1 0.000155114 -0.000143203 0.000067968 42 1 -0.000015624 -0.000021759 0.000012438 43 6 -0.000076519 -0.000044283 -0.000084991 44 1 -0.000005701 -0.000000624 -0.000011136 45 1 -0.000005207 -0.000001095 -0.000002973 46 6 -0.000051128 -0.000059848 -0.000072350 47 6 -0.000039597 -0.000058121 -0.000062347 48 1 -0.000000408 -0.000002208 -0.000010850 49 1 0.000001702 -0.000005341 -0.000002671 50 1 -0.000006375 -0.000008937 -0.000006068 51 6 -0.000028599 -0.000068111 -0.000055033 52 1 -0.000002204 -0.000005332 -0.000005475 53 6 -0.000011872 -0.000064774 -0.000030135 54 1 -0.000000163 -0.000005532 -0.000003520 55 1 0.000001508 -0.000005301 -0.000002497 56 17 -0.000078331 -0.000127517 -0.000045113 57 1 -0.000042373 0.000065480 0.000038890 58 1 0.000031221 -0.000036767 0.000040160 59 1 -0.000001962 0.000026253 0.000053700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282538 RMS 0.000618930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16788 NET REACTION COORDINATE UP TO THIS POINT = 16.74236 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.601652 0.698664 0.608934 2 6 0 -2.953974 -0.853853 0.016725 3 6 0 -4.062499 -1.115053 -0.836187 4 6 0 -4.214655 -0.347053 -2.081944 5 6 0 -4.751472 1.052927 -1.644006 6 6 0 -3.821511 1.618323 -0.591492 7 1 0 -2.076808 -0.492746 -0.529914 8 1 0 -3.252926 -0.205578 -2.580877 9 1 0 -4.922191 -0.823127 -2.764631 10 1 0 -4.793091 1.688547 -2.530761 11 1 0 -5.775623 0.959298 -1.272718 12 1 0 -2.852427 1.855755 -1.046317 13 6 0 -2.462448 1.221404 1.476956 14 1 0 -1.517937 1.274297 0.932688 15 1 0 -2.728510 2.235379 1.792731 16 1 0 -2.325007 0.624564 2.378937 17 6 0 -4.858402 0.527393 1.453765 18 1 0 -4.731747 -0.226580 2.233567 19 1 0 -5.051598 1.477543 1.959516 20 1 0 -5.752563 0.284279 0.878154 21 6 0 -5.161024 -2.015014 -0.439074 22 1 0 -4.977767 -2.967099 -0.963338 23 1 0 -5.194356 -2.234901 0.626411 24 1 0 -6.129530 -1.658885 -0.799464 25 6 0 -2.594517 -1.915001 1.069291 26 1 0 -3.265259 -1.844917 1.931565 27 1 0 -2.797686 -2.893888 0.620712 28 6 0 -1.143784 -1.925030 1.596164 29 1 0 -0.968730 -1.044937 2.217167 30 1 0 -1.082896 -2.786228 2.273822 31 6 0 0.852014 -1.022322 0.476001 32 1 0 0.686186 -0.163942 1.129862 33 6 0 -0.030032 -2.031576 0.576620 34 6 0 0.053107 -3.321465 -0.191628 35 1 0 -0.837414 -3.486250 -0.810155 36 1 0 0.917270 -3.360882 -0.853906 37 1 0 0.117848 -4.173508 0.494483 38 6 0 2.089024 -0.905256 -0.360606 39 1 0 1.971681 -0.066890 -1.060438 40 7 0 -5.351468 4.618978 -0.160094 41 1 0 -4.239539 2.568596 -0.223809 42 1 0 2.250267 -1.798638 -0.968438 43 6 0 3.324178 -0.622991 0.519168 44 1 0 3.093607 0.206774 1.195636 45 1 0 3.507253 -1.501052 1.151972 46 6 0 4.576129 -0.295800 -0.256598 47 6 0 5.139235 -1.412994 -1.088053 48 1 0 6.135671 -1.200365 -1.474382 49 1 0 5.204994 -2.329646 -0.492472 50 1 0 4.494109 -1.637145 -1.944948 51 6 0 5.110592 0.931939 -0.156714 52 1 0 4.629399 1.651060 0.503314 53 6 0 6.326499 1.440200 -0.843757 54 1 0 6.130741 2.387665 -1.347668 55 1 0 6.741978 0.740616 -1.565604 56 17 0 7.647578 1.798285 0.344603 57 1 0 -6.338245 4.601076 -0.395630 58 1 0 -5.277116 5.116460 0.721123 59 1 0 -4.900545 5.203604 -0.856234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3525853 0.0736596 0.0659995 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.4372497218 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000062 -0.000072 -0.000042 Rot= 1.000000 -0.000002 0.000003 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96182951 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11235524D+03 **** Warning!!: The smallest alpha delta epsilon is 0.82967700D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002136465 -0.002265039 0.000177304 2 6 -0.000788423 0.003302961 0.000352131 3 6 -0.000915312 -0.000406573 -0.000786140 4 6 -0.000270396 -0.001332269 -0.000904808 5 6 0.001350978 -0.000717774 0.000721120 6 6 0.001692709 -0.001343232 0.000405677 7 1 -0.000912235 -0.000073027 0.000693731 8 1 -0.000054791 -0.000097342 -0.000065128 9 1 -0.000021451 0.000027263 -0.000007185 10 1 0.000144012 0.000086151 -0.000153300 11 1 -0.000135122 0.000007731 0.000092192 12 1 0.000060526 -0.000126448 0.000049024 13 6 0.000588575 -0.000211032 0.001006942 14 1 -0.000014248 -0.000058658 0.000180441 15 1 -0.000045128 0.000096540 0.000019126 16 1 -0.000017682 0.000007178 0.000110591 17 6 0.001056679 -0.000976567 -0.000375156 18 1 0.000001349 -0.000210629 0.000254098 19 1 0.000004421 -0.000026641 -0.000089296 20 1 0.000047959 -0.000167148 -0.000024729 21 6 0.000398067 -0.001211268 -0.000987747 22 1 0.000207360 -0.000120790 -0.000008207 23 1 0.000009102 -0.000051562 -0.000183836 24 1 0.000074200 -0.000245827 -0.000183949 25 6 -0.000990728 0.002003059 0.000041304 26 1 -0.000086496 0.000135025 0.000148783 27 1 -0.000058908 0.000164652 0.000007190 28 6 -0.000883509 0.001441703 -0.000480097 29 1 0.000131138 0.000353933 0.000184393 30 1 -0.000059611 0.000027563 0.000030164 31 6 -0.000257812 0.000500532 -0.000210596 32 1 -0.000000147 0.000026174 -0.000045833 33 6 -0.000790988 0.000941189 -0.000230697 34 6 -0.001053785 0.000696209 0.000148549 35 1 -0.000071909 0.000038727 0.000041978 36 1 -0.000076716 0.000027986 -0.000026221 37 1 -0.000066007 0.000076405 0.000010967 38 6 -0.000086523 -0.000088452 -0.000099116 39 1 0.000010491 -0.000023928 -0.000022479 40 7 -0.000087317 0.000189076 0.000347450 41 1 0.000115005 0.000034774 0.000077806 42 1 -0.000015256 -0.000016030 0.000016855 43 6 -0.000081881 -0.000045453 -0.000086429 44 1 -0.000007189 0.000000848 -0.000009131 45 1 -0.000006083 -0.000000418 -0.000001861 46 6 -0.000054476 -0.000062699 -0.000071972 47 6 -0.000042781 -0.000063379 -0.000066422 48 1 -0.000006273 -0.000002792 -0.000007260 49 1 0.000001277 -0.000002477 -0.000003567 50 1 -0.000004300 -0.000007382 -0.000001045 51 6 -0.000031970 -0.000070904 -0.000053469 52 1 -0.000002887 -0.000003959 -0.000004420 53 6 -0.000013962 -0.000069507 -0.000029476 54 1 -0.000000689 -0.000004953 -0.000003162 55 1 0.000000769 -0.000005074 -0.000001181 56 17 -0.000084023 -0.000130543 -0.000046871 57 1 0.000010179 0.000058136 0.000077241 58 1 0.000022289 -0.000043650 0.000039990 59 1 0.000033464 0.000039611 0.000035739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302961 RMS 0.000550541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16795 NET REACTION COORDINATE UP TO THIS POINT = 16.91031 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.595108 0.691347 0.609701 2 6 0 -2.959497 -0.843923 0.019436 3 6 0 -4.064860 -1.116788 -0.839094 4 6 0 -4.215584 -0.351359 -2.084587 5 6 0 -4.747502 1.050992 -1.641881 6 6 0 -3.816018 1.614167 -0.589484 7 1 0 -2.083390 -0.487490 -0.526452 8 1 0 -3.253913 -0.210182 -2.583505 9 1 0 -4.925789 -0.822988 -2.767084 10 1 0 -4.786561 1.686610 -2.529618 11 1 0 -5.772801 0.960097 -1.271282 12 1 0 -2.847258 1.850913 -1.045313 13 6 0 -2.460578 1.221455 1.480801 14 1 0 -1.514877 1.273630 0.938902 15 1 0 -2.729715 2.235899 1.792563 16 1 0 -2.324445 0.627649 2.385126 17 6 0 -4.854734 0.524018 1.453230 18 1 0 -4.730674 -0.227509 2.236362 19 1 0 -5.050156 1.475202 1.955166 20 1 0 -5.747821 0.278243 0.876786 21 6 0 -5.159571 -2.019706 -0.442827 22 1 0 -4.969572 -2.972341 -0.964732 23 1 0 -5.194616 -2.237625 0.622853 24 1 0 -6.128483 -1.669549 -0.808565 25 6 0 -2.597945 -1.908401 1.069787 26 1 0 -3.267142 -1.839640 1.933735 27 1 0 -2.800268 -2.887011 0.620718 28 6 0 -1.146541 -1.919732 1.595148 29 1 0 -0.967298 -1.040013 2.217932 30 1 0 -1.086623 -2.781953 2.272120 31 6 0 0.851092 -1.020635 0.475221 32 1 0 0.685970 -0.161642 1.128334 33 6 0 -0.032767 -2.028365 0.575737 34 6 0 0.049619 -3.319062 -0.191208 35 1 0 -0.841071 -3.484565 -0.809087 36 1 0 0.913386 -3.359367 -0.853972 37 1 0 0.114720 -4.170428 0.495636 38 6 0 2.088695 -0.905524 -0.360890 39 1 0 1.972151 -0.067751 -1.061573 40 7 0 -5.351603 4.619465 -0.159136 41 1 0 -4.233088 2.564911 -0.221411 42 1 0 2.249545 -1.799600 -0.967804 43 6 0 3.323861 -0.623135 0.518899 44 1 0 3.093266 0.206755 1.195206 45 1 0 3.506916 -1.501059 1.151899 46 6 0 4.575910 -0.296014 -0.256823 47 6 0 5.139055 -1.413213 -1.088243 48 1 0 6.135389 -1.200464 -1.474756 49 1 0 5.205054 -2.329780 -0.492555 50 1 0 4.493798 -1.637557 -1.944984 51 6 0 5.110459 0.931696 -0.156887 52 1 0 4.629254 1.650841 0.503111 53 6 0 6.326425 1.439956 -0.843856 54 1 0 6.130667 2.387414 -1.347782 55 1 0 6.741966 0.740375 -1.565667 56 17 0 7.647466 1.798127 0.344538 57 1 0 -6.338558 4.603428 -0.393833 58 1 0 -5.275815 5.114705 0.723183 59 1 0 -4.900166 5.204917 -0.854287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3528487 0.0736735 0.0660254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.9213131722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000055 -0.000026 0.000029 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96217423 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11319563D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80911403D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393460 -0.001558625 0.000640447 2 6 -0.001948300 0.002157454 0.001551503 3 6 -0.000548912 -0.000201423 -0.000790748 4 6 -0.000252484 -0.001156312 -0.000876745 5 6 0.001004630 -0.000380598 0.000419451 6 6 0.001494256 -0.000999754 0.000475606 7 1 0.000638528 0.000192756 -0.000625274 8 1 -0.000000862 -0.000098182 -0.000083724 9 1 -0.000111930 -0.000026498 -0.000085371 10 1 0.000091863 -0.000168942 0.000204863 11 1 0.000302291 -0.000002037 -0.000036359 12 1 0.000111901 -0.000114317 0.000016938 13 6 0.000403651 -0.000215796 0.001076953 14 1 0.000201112 0.000004486 0.000155544 15 1 0.000007021 -0.000026518 -0.000052583 16 1 -0.000012030 0.000020652 0.000051119 17 6 0.001024730 -0.001176659 -0.000202342 18 1 0.000027262 -0.000071280 0.000053088 19 1 -0.000014333 0.000185013 -0.000020329 20 1 0.000065841 -0.000165062 -0.000041111 21 6 0.000296477 -0.001515343 -0.001155839 22 1 0.000169932 0.000017948 0.000058963 23 1 -0.000030094 -0.000055814 -0.000101503 24 1 0.000169539 -0.000295326 -0.000120877 25 6 -0.000951043 0.002009386 0.000329406 26 1 0.000030290 0.000111648 -0.000083054 27 1 -0.000101947 0.000104576 -0.000045882 28 6 -0.000499000 0.001841082 0.000154396 29 1 -0.000271714 -0.000345056 -0.000381758 30 1 -0.000075512 0.000182139 -0.000038604 31 6 -0.000273293 0.000466672 -0.000252890 32 1 0.000004512 0.000062303 -0.000024060 33 6 -0.000759501 0.000976182 -0.000267115 34 6 -0.001000385 0.000708554 0.000113967 35 1 -0.000150766 0.000038361 0.000002524 36 1 -0.000075288 0.000038107 -0.000021544 37 1 -0.000070415 0.000058306 0.000048077 38 6 -0.000095455 -0.000079007 -0.000092936 39 1 0.000011796 -0.000024168 -0.000027643 40 7 -0.000015557 0.000161356 0.000325133 41 1 0.000194891 -0.000213367 -0.000053650 42 1 -0.000018170 -0.000021889 0.000015869 43 6 -0.000093195 -0.000043461 -0.000083020 44 1 -0.000007094 0.000000157 -0.000011877 45 1 -0.000006786 -0.000001061 -0.000002510 46 6 -0.000062226 -0.000062701 -0.000066828 47 6 -0.000050176 -0.000063309 -0.000058800 48 1 -0.000004898 -0.000003711 -0.000009375 49 1 0.000000876 -0.000003402 -0.000004430 50 1 -0.000005147 -0.000009307 -0.000003795 51 6 -0.000036510 -0.000072110 -0.000049347 52 1 -0.000002826 -0.000005548 -0.000005706 53 6 -0.000019166 -0.000070555 -0.000026521 54 1 -0.000000688 -0.000006421 -0.000003883 55 1 0.000001095 -0.000006239 -0.000002419 56 17 -0.000089144 -0.000134128 -0.000047600 57 1 -0.000014773 0.000065444 0.000050123 58 1 0.000029103 -0.000032150 0.000056351 59 1 -0.000005435 0.000023496 0.000057732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157454 RMS 0.000507157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16794 NET REACTION COORDINATE UP TO THIS POINT = 17.07826 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.589508 0.685366 0.611389 2 6 0 -2.964482 -0.835079 0.022500 3 6 0 -4.066753 -1.118153 -0.841839 4 6 0 -4.216281 -0.355742 -2.087877 5 6 0 -4.743006 1.049018 -1.639849 6 6 0 -3.810222 1.610284 -0.587432 7 1 0 -2.085477 -0.489808 -0.531919 8 1 0 -3.254696 -0.215409 -2.587355 9 1 0 -4.930043 -0.823106 -2.769717 10 1 0 -4.782066 1.684142 -2.527203 11 1 0 -5.767467 0.959056 -1.268583 12 1 0 -2.841180 1.845583 -1.043674 13 6 0 -2.458704 1.221011 1.484919 14 1 0 -1.510829 1.272936 0.946082 15 1 0 -2.730174 2.235936 1.792355 16 1 0 -2.323990 0.630436 2.391466 17 6 0 -4.851356 0.520532 1.453033 18 1 0 -4.729968 -0.227855 2.240398 19 1 0 -5.049477 1.474894 1.949529 20 1 0 -5.742935 0.271247 0.875597 21 6 0 -5.157880 -2.025124 -0.446943 22 1 0 -4.960681 -2.977476 -0.966954 23 1 0 -5.194944 -2.241488 0.618918 24 1 0 -6.127131 -1.681429 -0.817109 25 6 0 -2.601200 -1.902149 1.070540 26 1 0 -3.269267 -1.834677 1.934890 27 1 0 -2.803646 -2.880409 0.620271 28 6 0 -1.149233 -1.913875 1.594416 29 1 0 -0.972699 -1.034422 2.213862 30 1 0 -1.090008 -2.774650 2.272614 31 6 0 0.850075 -1.018592 0.474242 32 1 0 0.685942 -0.158808 1.126595 33 6 0 -0.035698 -2.024621 0.574825 34 6 0 0.045511 -3.316302 -0.190836 35 1 0 -0.846326 -3.482539 -0.807352 36 1 0 0.908516 -3.357542 -0.854773 37 1 0 0.111287 -4.166784 0.497143 38 6 0 2.088331 -0.905820 -0.361315 39 1 0 1.972817 -0.068816 -1.063113 40 7 0 -5.351643 4.620024 -0.158096 41 1 0 -4.226430 2.561051 -0.221054 42 1 0 2.248693 -1.800815 -0.967042 43 6 0 3.323469 -0.623302 0.518549 44 1 0 3.092827 0.206761 1.194617 45 1 0 3.506465 -1.501061 1.151792 46 6 0 4.575650 -0.296266 -0.257094 47 6 0 5.138843 -1.413463 -1.088488 48 1 0 6.135090 -1.200626 -1.475152 49 1 0 5.205051 -2.329958 -0.492723 50 1 0 4.493503 -1.638001 -1.945106 51 6 0 5.110304 0.931406 -0.157079 52 1 0 4.629064 1.650577 0.502859 53 6 0 6.326345 1.439665 -0.843956 54 1 0 6.130595 2.387099 -1.347928 55 1 0 6.741958 0.740073 -1.565719 56 17 0 7.647342 1.797933 0.344480 57 1 0 -6.338854 4.606448 -0.391796 58 1 0 -5.273998 5.112349 0.725747 59 1 0 -4.900193 5.206989 -0.851882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3530929 0.0736885 0.0660529 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.3687623622 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000038 -0.000066 -0.000033 Rot= 1.000000 0.000001 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96247946 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11411546D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79092457D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001607734 -0.001266059 0.000429373 2 6 -0.000431126 0.001881718 0.000075266 3 6 -0.000745611 -0.000472436 -0.000712510 4 6 -0.000166491 -0.001066683 -0.000690035 5 6 0.001277165 -0.000699488 0.000637706 6 6 0.001522515 -0.001078664 0.000203398 7 1 -0.000665648 0.000022789 0.000535333 8 1 -0.000044041 -0.000097883 -0.000056441 9 1 -0.000000628 0.000017084 0.000002011 10 1 0.000123913 0.000078390 -0.000116118 11 1 -0.000080757 0.000007441 0.000076788 12 1 0.000068714 -0.000127563 0.000043392 13 6 0.000543508 -0.000003392 0.000968050 14 1 -0.000003272 -0.000058176 0.000162488 15 1 0.000017726 0.000030219 0.000027292 16 1 -0.000057358 -0.000026638 0.000121563 17 6 0.000735646 -0.000630677 0.000376681 18 1 0.000086493 0.000237439 -0.000224232 19 1 0.000020085 -0.000370238 -0.000164453 20 1 0.000043575 -0.000162287 -0.000065187 21 6 0.000498421 -0.001442827 -0.001096095 22 1 0.000184200 -0.000021213 0.000040149 23 1 -0.000011300 -0.000068637 -0.000071997 24 1 0.000008734 -0.000223233 -0.000218703 25 6 -0.000933357 0.001349539 -0.000088002 26 1 -0.000068207 0.000124131 0.000129843 27 1 -0.000030425 0.000189684 0.000055931 28 6 -0.001053469 0.000965799 -0.000876372 29 1 0.000359607 0.000872794 0.000563325 30 1 0.000000464 -0.000036039 0.000109469 31 6 -0.000276725 0.000535688 -0.000237743 32 1 0.000007096 0.000043762 -0.000033482 33 6 -0.000755739 0.000903030 -0.000209193 34 6 -0.001101470 0.000719798 0.000055342 35 1 0.000000009 0.000063122 0.000087431 36 1 -0.000160414 0.000038040 0.000040314 37 1 -0.000066832 0.000073964 0.000008096 38 6 -0.000101650 -0.000081093 -0.000117814 39 1 0.000012674 -0.000028455 -0.000023590 40 7 -0.000015126 0.000149547 0.000354384 41 1 0.000071763 0.000120132 0.000122140 42 1 -0.000020757 -0.000012930 0.000022083 43 6 -0.000103502 -0.000037843 -0.000087462 44 1 -0.000007352 0.000001390 -0.000008978 45 1 -0.000007503 -0.000001107 -0.000002086 46 6 -0.000067580 -0.000065202 -0.000065286 47 6 -0.000058248 -0.000064754 -0.000050701 48 1 -0.000000078 -0.000001290 -0.000011281 49 1 0.000000531 -0.000008241 -0.000000568 50 1 -0.000010488 -0.000008490 -0.000007535 51 6 -0.000041710 -0.000075461 -0.000048598 52 1 -0.000003229 -0.000004395 -0.000003337 53 6 -0.000021612 -0.000078385 -0.000025350 54 1 -0.000001421 -0.000005514 -0.000003558 55 1 0.000000261 -0.000005711 -0.000001261 56 17 -0.000097338 -0.000137726 -0.000049453 57 1 -0.000033202 0.000052010 0.000070391 58 1 0.000017184 -0.000055329 0.000016815 59 1 0.000035644 0.000046548 0.000032368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881718 RMS 0.000444816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16785 NET REACTION COORDINATE UP TO THIS POINT = 17.24610 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.583878 0.681201 0.613092 2 6 0 -2.969123 -0.828031 0.024053 3 6 0 -4.068761 -1.120605 -0.844865 4 6 0 -4.216821 -0.360156 -2.090418 5 6 0 -4.738337 1.046778 -1.637538 6 6 0 -3.804125 1.606592 -0.585717 7 1 0 -2.091173 -0.485654 -0.528999 8 1 0 -3.255355 -0.220710 -2.590306 9 1 0 -4.933376 -0.822926 -2.772087 10 1 0 -4.775946 1.681862 -2.525425 11 1 0 -5.763173 0.959078 -1.266039 12 1 0 -2.834756 1.839890 -1.042500 13 6 0 -2.456870 1.221519 1.489567 14 1 0 -1.507643 1.272274 0.953174 15 1 0 -2.729472 2.236789 1.793755 16 1 0 -2.324627 0.633508 2.398351 17 6 0 -4.847857 0.517845 1.453149 18 1 0 -4.723658 -0.227971 2.239385 19 1 0 -5.049921 1.469406 1.948758 20 1 0 -5.737381 0.264149 0.874270 21 6 0 -5.155925 -2.031506 -0.451631 22 1 0 -4.950909 -2.984086 -0.968541 23 1 0 -5.196187 -2.245131 0.614821 24 1 0 -6.125721 -1.694861 -0.828635 25 6 0 -2.604794 -1.896288 1.071046 26 1 0 -3.271867 -1.829558 1.936224 27 1 0 -2.805281 -2.874633 0.621646 28 6 0 -1.152457 -1.907693 1.593410 29 1 0 -0.969880 -1.027238 2.215179 30 1 0 -1.093016 -2.768986 2.271690 31 6 0 0.848860 -1.016396 0.473209 32 1 0 0.685829 -0.155752 1.124726 33 6 0 -0.039012 -2.020694 0.573819 34 6 0 0.040966 -3.313202 -0.190372 35 1 0 -0.850656 -3.479759 -0.806394 36 1 0 0.903578 -3.355561 -0.854216 37 1 0 0.106681 -4.162910 0.498461 38 6 0 2.087867 -0.906148 -0.361730 39 1 0 1.973480 -0.070026 -1.064771 40 7 0 -5.351634 4.620512 -0.156897 41 1 0 -4.219360 2.558342 -0.219468 42 1 0 2.247666 -1.802141 -0.966128 43 6 0 3.322997 -0.623467 0.518201 44 1 0 3.092329 0.206772 1.194044 45 1 0 3.505917 -1.501057 1.151700 46 6 0 4.575338 -0.296558 -0.257348 47 6 0 5.138560 -1.413775 -1.088692 48 1 0 6.134636 -1.200741 -1.475769 49 1 0 5.205186 -2.330165 -0.492763 50 1 0 4.492932 -1.638626 -1.945054 51 6 0 5.110116 0.931072 -0.157279 52 1 0 4.628868 1.650276 0.502621 53 6 0 6.326235 1.439310 -0.844077 54 1 0 6.130475 2.386715 -1.348102 55 1 0 6.741916 0.739703 -1.565781 56 17 0 7.647197 1.797727 0.344376 57 1 0 -6.339184 4.609308 -0.389761 58 1 0 -5.272323 5.109759 0.728431 59 1 0 -4.899797 5.208969 -0.849196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3533059 0.0737058 0.0660812 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.7957323104 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000102 -0.000057 0.000046 Rot= 1.000000 -0.000004 0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96274394 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11425790D+03 **** Warning!!: The smallest alpha delta epsilon is 0.77582265D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920070 -0.000591519 0.000681492 2 6 -0.001562450 0.000974019 0.001118555 3 6 -0.000277775 -0.000236739 -0.000543957 4 6 -0.000107543 -0.000874339 -0.000706764 5 6 0.001049924 -0.000441405 0.000435613 6 6 0.001371642 -0.000548346 0.000286965 7 1 0.000697216 0.000208726 -0.000619765 8 1 -0.000019649 -0.000072013 -0.000044347 9 1 -0.000056982 -0.000012090 -0.000049140 10 1 0.000079560 -0.000049420 0.000058850 11 1 0.000104660 0.000008253 -0.000001007 12 1 0.000014823 -0.000052683 0.000021881 13 6 0.000453621 -0.000252057 0.000891728 14 1 0.000147349 -0.000052099 0.000187117 15 1 -0.000068804 0.000155441 -0.000010404 16 1 -0.000013668 -0.000020390 -0.000001407 17 6 0.001004676 -0.000935334 -0.001074276 18 1 -0.000055227 -0.000861140 0.000880675 19 1 -0.000138271 0.000901428 0.000223505 20 1 -0.000000871 -0.000138106 0.000036203 21 6 0.000096598 -0.001451362 -0.001142121 22 1 0.000201002 -0.000057770 0.000076408 23 1 -0.000029931 -0.000068659 -0.000186642 24 1 0.000348319 -0.000311088 -0.000017659 25 6 -0.000586216 0.001545278 0.000245466 26 1 -0.000052416 0.000109232 0.000066050 27 1 -0.000148018 -0.000137326 -0.000116514 28 6 -0.000169395 0.002045779 0.000541256 29 1 -0.000446145 -0.000691093 -0.000658208 30 1 -0.000041808 0.000171158 -0.000015190 31 6 -0.000296171 0.000497740 -0.000255903 32 1 -0.000000229 0.000028040 -0.000039328 33 6 -0.000725915 0.000993666 -0.000221866 34 6 -0.001020534 0.000756480 0.000204147 35 1 -0.000224118 0.000033372 -0.000045244 36 1 0.000016654 0.000019901 -0.000107108 37 1 -0.000081469 0.000039706 0.000050310 38 6 -0.000117474 -0.000080552 -0.000116093 39 1 0.000009595 -0.000027143 -0.000024721 40 7 -0.000074564 0.000109472 0.000265833 41 1 0.000190318 -0.000157681 -0.000134607 42 1 -0.000017588 -0.000016931 0.000017277 43 6 -0.000117028 -0.000039735 -0.000089109 44 1 -0.000008399 0.000001831 -0.000011192 45 1 -0.000008084 -0.000000611 -0.000001298 46 6 -0.000076433 -0.000066959 -0.000061762 47 6 -0.000065631 -0.000076822 -0.000062959 48 1 -0.000018213 -0.000007765 -0.000002855 49 1 0.000000001 0.000005928 -0.000009818 50 1 0.000003303 -0.000007401 0.000008061 51 6 -0.000046008 -0.000078061 -0.000042254 52 1 -0.000003129 -0.000004710 -0.000005554 53 6 -0.000028198 -0.000079855 -0.000021720 54 1 -0.000000986 -0.000006642 -0.000003982 55 1 0.000000807 -0.000006972 -0.000001907 56 17 -0.000105779 -0.000142558 -0.000050889 57 1 0.000069019 0.000048507 0.000093530 58 1 0.000012562 -0.000028171 0.000062223 59 1 0.000019398 0.000029589 0.000044428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045779 RMS 0.000448463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16733 NET REACTION COORDINATE UP TO THIS POINT = 17.41343 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578706 0.677147 0.615394 2 6 0 -2.973087 -0.822595 0.025853 3 6 0 -4.070118 -1.122421 -0.847216 4 6 0 -4.217043 -0.364196 -2.093040 5 6 0 -4.733445 1.044938 -1.635354 6 6 0 -3.798295 1.603815 -0.583730 7 1 0 -2.092576 -0.489263 -0.534377 8 1 0 -3.255694 -0.225548 -2.593270 9 1 0 -4.936560 -0.822615 -2.774450 10 1 0 -4.769518 1.679756 -2.523667 11 1 0 -5.758565 0.959448 -1.263841 12 1 0 -2.828686 1.835549 -1.040620 13 6 0 -2.454774 1.221608 1.493888 14 1 0 -1.503200 1.271168 0.961378 15 1 0 -2.729576 2.238303 1.793137 16 1 0 -2.324765 0.637297 2.405327 17 6 0 -4.844633 0.515017 1.453302 18 1 0 -4.727520 -0.227407 2.250305 19 1 0 -5.050532 1.474925 1.939417 20 1 0 -5.732587 0.256296 0.874096 21 6 0 -5.153753 -2.038310 -0.456668 22 1 0 -4.938482 -2.991657 -0.970423 23 1 0 -5.197280 -2.250171 0.609858 24 1 0 -6.123404 -1.709544 -0.839494 25 6 0 -2.607784 -1.891713 1.071811 26 1 0 -3.273717 -1.823029 1.938415 27 1 0 -2.810346 -2.871247 0.623274 28 6 0 -1.154880 -1.901497 1.592803 29 1 0 -0.976748 -1.020690 2.209536 30 1 0 -1.095116 -2.760481 2.273284 31 6 0 0.847556 -1.013813 0.471916 32 1 0 0.685402 -0.152224 1.122252 33 6 0 -0.042131 -2.016335 0.572892 34 6 0 0.035932 -3.309805 -0.190042 35 1 0 -0.857810 -3.476463 -0.804046 36 1 0 0.897332 -3.353774 -0.856181 37 1 0 0.101956 -4.158593 0.499962 38 6 0 2.087300 -0.906470 -0.362375 39 1 0 1.974298 -0.071501 -1.067031 40 7 0 -5.351605 4.620986 -0.155780 41 1 0 -4.212288 2.556615 -0.220481 42 1 0 2.246472 -1.803775 -0.965042 43 6 0 3.322342 -0.623599 0.517730 44 1 0 3.091551 0.206917 1.193184 45 1 0 3.505072 -1.500944 1.151615 46 6 0 4.574902 -0.296856 -0.257649 47 6 0 5.138175 -1.414090 -1.088940 48 1 0 6.134140 -1.201025 -1.476114 49 1 0 5.204984 -2.330352 -0.492914 50 1 0 4.492511 -1.639183 -1.945135 51 6 0 5.109835 0.930717 -0.157468 52 1 0 4.628513 1.649980 0.502306 53 6 0 6.326057 1.438922 -0.844152 54 1 0 6.130325 2.386270 -1.348288 55 1 0 6.741817 0.739252 -1.565758 56 17 0 7.646983 1.797480 0.344331 57 1 0 -6.339286 4.612020 -0.386758 58 1 0 -5.270052 5.106719 0.731438 59 1 0 -4.899866 5.211313 -0.846577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3534806 0.0737252 0.0661103 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.0947172130 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000029 -0.000014 Rot= 1.000000 0.000009 0.000004 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96296663 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11500737D+03 **** Warning!!: The smallest alpha delta epsilon is 0.76329318D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098570 -0.000686441 0.000573476 2 6 0.000153113 0.000898413 -0.000043707 3 6 -0.000688349 -0.000640065 -0.000634259 4 6 -0.000049980 -0.000626917 -0.000401686 5 6 0.000934542 -0.000367851 0.000244436 6 6 0.001230560 -0.000745772 0.000149489 7 1 -0.000565870 0.000050779 0.000506892 8 1 0.000009384 -0.000057623 -0.000055284 9 1 0.000001322 -0.000024228 0.000006813 10 1 0.000029363 -0.000065077 0.000127662 11 1 0.000193008 0.000002725 -0.000045475 12 1 0.000092661 -0.000131042 0.000015024 13 6 0.000326231 0.000188286 0.000965462 14 1 0.000046613 -0.000067016 0.000056979 15 1 0.000098080 -0.000193920 -0.000023693 16 1 -0.000101500 -0.000033519 0.000050859 17 6 0.000205005 -0.000088529 0.001943945 18 1 0.000221497 0.001379229 -0.001416865 19 1 0.000168573 -0.001439850 -0.000498727 20 1 0.000017347 -0.000106717 -0.000145997 21 6 0.000643644 -0.001857645 -0.001295495 22 1 0.000034197 0.000475637 0.000300140 23 1 -0.000029262 -0.000057836 -0.000055027 24 1 0.000090910 -0.000243848 -0.000169306 25 6 -0.001058206 0.000644683 0.000241223 26 1 0.000174740 -0.000004318 -0.000248762 27 1 0.000126240 0.000450569 0.000241107 28 6 -0.000980375 0.000694942 -0.000811987 29 1 0.000311899 0.000892302 0.000567253 30 1 0.000057196 -0.000042318 0.000141541 31 6 -0.000242535 0.000566644 -0.000295572 32 1 0.000016718 0.000063035 0.000007955 33 6 -0.000662671 0.000805654 -0.000204816 34 6 -0.001150266 0.000729205 -0.000113214 35 1 0.000108152 0.000076675 0.000137040 36 1 -0.000247372 0.000039376 0.000130981 37 1 -0.000043544 0.000033559 -0.000001227 38 6 -0.000112936 -0.000082789 -0.000156620 39 1 0.000010490 -0.000026228 -0.000014867 40 7 0.000235952 0.000152405 0.000451682 41 1 0.000031252 -0.000022472 0.000095907 42 1 -0.000020328 -0.000001968 0.000023124 43 6 -0.000136257 -0.000019489 -0.000099895 44 1 -0.000004045 0.000001761 -0.000006804 45 1 -0.000006116 -0.000001157 -0.000001657 46 6 -0.000083119 -0.000067842 -0.000060628 47 6 -0.000084006 -0.000066058 -0.000024500 48 1 0.000016287 0.000004517 -0.000018033 49 1 0.000000686 -0.000020807 0.000008960 50 1 -0.000023351 -0.000009116 -0.000022372 51 6 -0.000053884 -0.000081701 -0.000044836 52 1 -0.000002334 -0.000003415 -0.000000431 53 6 -0.000027831 -0.000095115 -0.000021365 54 1 -0.000001625 -0.000004176 -0.000002958 55 1 -0.000000474 -0.000004167 -0.000000055 56 17 -0.000118491 -0.000146337 -0.000053571 57 1 -0.000188170 0.000043617 -0.000001912 58 1 0.000016048 -0.000080019 -0.000055736 59 1 -0.000017383 0.000019376 0.000059389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943945 RMS 0.000445970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16607 NET REACTION COORDINATE UP TO THIS POINT = 17.57950 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.574982 0.675791 0.617508 2 6 0 -2.976060 -0.818607 0.027010 3 6 0 -4.071180 -1.125320 -0.849836 4 6 0 -4.216871 -0.367797 -2.095183 5 6 0 -4.728565 1.043067 -1.633765 6 6 0 -3.792114 1.600733 -0.582693 7 1 0 -2.096492 -0.486479 -0.531589 8 1 0 -3.255650 -0.230757 -2.596382 9 1 0 -4.938995 -0.822631 -2.776251 10 1 0 -4.764823 1.677680 -2.521567 11 1 0 -5.752729 0.958685 -1.261170 12 1 0 -2.821288 1.828845 -1.039430 13 6 0 -2.453409 1.221370 1.498542 14 1 0 -1.500301 1.269196 0.968498 15 1 0 -2.727598 2.238322 1.794850 16 1 0 -2.326836 0.639394 2.411981 17 6 0 -4.842388 0.513717 1.453924 18 1 0 -4.715769 -0.224481 2.244747 19 1 0 -5.054035 1.466179 1.941222 20 1 0 -5.727330 0.248371 0.872906 21 6 0 -5.150800 -2.046005 -0.461905 22 1 0 -4.928356 -2.997380 -0.972895 23 1 0 -5.198274 -2.256310 0.604661 24 1 0 -6.120713 -1.724828 -0.851068 25 6 0 -2.610739 -1.887582 1.072836 26 1 0 -3.276572 -1.820813 1.937851 27 1 0 -2.808872 -2.866571 0.625610 28 6 0 -1.158093 -1.894574 1.592562 29 1 0 -0.978246 -1.010853 2.207282 30 1 0 -1.096578 -2.751087 2.275973 31 6 0 0.846236 -1.011134 0.470638 32 1 0 0.685723 -0.148475 1.120215 33 6 0 -0.045661 -2.011855 0.572104 34 6 0 0.030167 -3.306076 -0.189644 35 1 0 -0.863896 -3.472222 -0.802505 36 1 0 0.890581 -3.351344 -0.856096 37 1 0 0.095944 -4.154221 0.501090 38 6 0 2.086744 -0.906871 -0.363079 39 1 0 1.975191 -0.073150 -1.069459 40 7 0 -5.351304 4.621495 -0.154070 41 1 0 -4.205227 2.554119 -0.220598 42 1 0 2.245174 -1.805562 -0.963885 43 6 0 3.321686 -0.623741 0.517210 44 1 0 3.090803 0.207059 1.192268 45 1 0 3.504204 -1.500844 1.151486 46 6 0 4.574498 -0.297231 -0.257965 47 6 0 5.137750 -1.414516 -1.089193 48 1 0 6.133484 -1.201209 -1.477015 49 1 0 5.205117 -2.330674 -0.492958 50 1 0 4.491634 -1.640019 -1.945050 51 6 0 5.109601 0.930278 -0.157711 52 1 0 4.628253 1.649587 0.501993 53 6 0 6.325926 1.438423 -0.844305 54 1 0 6.130177 2.385700 -1.348570 55 1 0 6.741759 0.738687 -1.565800 56 17 0 7.646811 1.797220 0.344171 57 1 0 -6.339787 4.615916 -0.383906 58 1 0 -5.267255 5.102952 0.735159 59 1 0 -4.900120 5.214436 -0.842834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3536418 0.0737455 0.0661404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.5069215493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000115 -0.000085 0.000025 Rot= 1.000000 -0.000007 0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96316640 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11453075D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75438548D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660556 -0.000302034 0.000453035 2 6 -0.001273027 0.000237129 0.000599948 3 6 0.000023288 -0.000221363 -0.000289946 4 6 -0.000001669 -0.000610360 -0.000454238 5 6 0.001189498 -0.000547496 0.000440800 6 6 0.001299890 -0.000459137 -0.000013963 7 1 0.000495917 0.000200872 -0.000354839 8 1 -0.000040029 -0.000023299 0.000026116 9 1 0.000042073 0.000015705 0.000016534 10 1 0.000043967 0.000131216 -0.000163399 11 1 -0.000188566 0.000023621 0.000059288 12 1 -0.000114678 0.000030262 0.000019322 13 6 0.000330386 -0.000034408 0.000698341 14 1 0.000076405 -0.000111910 0.000120325 15 1 -0.000060619 0.000238325 0.000055619 16 1 -0.000054761 -0.000092945 -0.000011320 17 6 0.000962597 -0.000700900 -0.002083659 18 1 -0.000116248 -0.001594833 0.001658656 19 1 -0.000209396 0.001563476 0.000450351 20 1 -0.000049427 -0.000095480 0.000116984 21 6 0.000171011 -0.001057459 -0.001030441 22 1 0.000320697 -0.000471709 -0.000103395 23 1 0.000002658 -0.000067365 0.000015816 24 1 0.000194784 -0.000133965 -0.000035001 25 6 -0.000135999 0.001177431 -0.000093242 26 1 -0.000304833 0.000108393 0.000487466 27 1 -0.000242817 -0.000558654 -0.000315904 28 6 -0.000288824 0.001536816 -0.000037771 29 1 0.000041240 0.000060350 0.000002850 30 1 0.000058425 -0.000102759 0.000122633 31 6 -0.000317493 0.000535340 -0.000229302 32 1 0.000002712 -0.000033254 -0.000045327 33 6 -0.000659514 0.000922119 -0.000084431 34 6 -0.001146499 0.000815361 0.000196341 35 1 -0.000125958 0.000027151 -0.000027246 36 1 0.000036322 0.000000370 -0.000097294 37 1 -0.000048618 -0.000002559 0.000022736 38 6 -0.000138255 -0.000097247 -0.000166332 39 1 0.000002508 -0.000024810 -0.000005868 40 7 -0.000212913 0.000077006 0.000274324 41 1 0.000079082 0.000152932 -0.000035069 42 1 -0.000010370 0.000000627 0.000016149 43 6 -0.000148169 -0.000024326 -0.000114547 44 1 -0.000005613 0.000005062 -0.000003621 45 1 -0.000004324 0.000000151 0.000001646 46 6 -0.000091710 -0.000072646 -0.000061674 47 6 -0.000090742 -0.000095249 -0.000065248 48 1 -0.000023608 -0.000008984 0.000003182 49 1 0.000000533 0.000012906 -0.000010431 50 1 0.000010424 -0.000001549 0.000020252 51 6 -0.000055536 -0.000086352 -0.000039861 52 1 -0.000001663 -0.000000915 -0.000001868 53 6 -0.000034989 -0.000097529 -0.000017900 54 1 -0.000000463 -0.000003996 -0.000003176 55 1 0.000000974 -0.000005288 -0.000000815 56 17 -0.000129640 -0.000151832 -0.000054647 57 1 0.000204574 0.000005241 0.000170544 58 1 -0.000021222 -0.000045238 0.000008116 59 1 0.000097674 0.000059990 -0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083659 RMS 0.000437263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16410 NET REACTION COORDINATE UP TO THIS POINT = 17.74361 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570286 0.673016 0.619284 2 6 0 -2.979460 -0.815768 0.028337 3 6 0 -4.072047 -1.127445 -0.851826 4 6 0 -4.216308 -0.370912 -2.096822 5 6 0 -4.723703 1.041410 -1.631770 6 6 0 -3.786543 1.598897 -0.581429 7 1 0 -2.098126 -0.488436 -0.533046 8 1 0 -3.254861 -0.234330 -2.597295 9 1 0 -4.939697 -0.822015 -2.778418 10 1 0 -4.759311 1.675965 -2.520095 11 1 0 -5.748314 0.959209 -1.258703 12 1 0 -2.816000 1.826188 -1.038359 13 6 0 -2.451960 1.222367 1.502939 14 1 0 -1.496700 1.268155 0.976779 15 1 0 -2.726614 2.240438 1.795650 16 1 0 -2.329606 0.642967 2.418850 17 6 0 -4.838958 0.511267 1.453723 18 1 0 -4.718501 -0.224685 2.255380 19 1 0 -5.054056 1.471828 1.933094 20 1 0 -5.722906 0.240562 0.873421 21 6 0 -5.148022 -2.053738 -0.467561 22 1 0 -4.911896 -3.007832 -0.973117 23 1 0 -5.200269 -2.260333 0.600044 24 1 0 -6.117821 -1.741920 -0.865613 25 6 0 -2.613521 -1.884206 1.074026 26 1 0 -3.278441 -1.814998 1.941503 27 1 0 -2.813738 -2.865641 0.628516 28 6 0 -1.160088 -1.888339 1.592344 29 1 0 -0.978213 -1.003284 2.206451 30 1 0 -1.096406 -2.744419 2.276997 31 6 0 0.844682 -1.008207 0.469135 32 1 0 0.685451 -0.144782 1.117823 33 6 0 -0.049003 -2.007156 0.571226 34 6 0 0.024230 -3.302018 -0.189428 35 1 0 -0.870969 -3.467414 -0.801018 36 1 0 0.883694 -3.349298 -0.857319 37 1 0 0.089614 -4.149777 0.501885 38 6 0 2.085908 -0.907190 -0.363972 39 1 0 1.975893 -0.074764 -1.072094 40 7 0 -5.351132 4.621811 -0.152758 41 1 0 -4.198340 2.554087 -0.221264 42 1 0 2.243646 -1.807294 -0.962823 43 6 0 3.320719 -0.623811 0.516576 44 1 0 3.089715 0.207352 1.191165 45 1 0 3.502971 -1.500595 1.151371 46 6 0 4.573857 -0.297604 -0.258304 47 6 0 5.137140 -1.414980 -1.089379 48 1 0 6.132670 -1.201574 -1.477538 49 1 0 5.204931 -2.330891 -0.492869 50 1 0 4.490820 -1.640927 -1.944885 51 6 0 5.109198 0.929812 -0.157921 52 1 0 4.627814 1.649239 0.501633 53 6 0 6.325665 1.437852 -0.844386 54 1 0 6.129961 2.385042 -1.348835 55 1 0 6.741598 0.738010 -1.565727 56 17 0 7.646495 1.796898 0.344101 57 1 0 -6.339642 4.618067 -0.380111 58 1 0 -5.264797 5.099398 0.738360 59 1 0 -4.899752 5.216697 -0.839925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3537712 0.0737701 0.0661721 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.7357606857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000061 -0.000035 0.000058 Rot= 1.000000 0.000006 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96334805 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11476387D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74552012D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604170 -0.000179407 0.000553647 2 6 -0.000049019 0.000398909 0.000276364 3 6 -0.000316606 -0.000631635 -0.000436717 4 6 0.000178121 -0.000307354 -0.000175193 5 6 0.000695201 -0.000207520 0.000160077 6 6 0.000905503 -0.000337879 0.000245804 7 1 -0.000063494 0.000029961 0.000048671 8 1 0.000074894 -0.000004233 -0.000056619 9 1 -0.000079443 -0.000075113 -0.000062351 10 1 0.000018963 0.000004002 0.000003443 11 1 0.000081684 0.000001782 -0.000049983 12 1 0.000146931 -0.000081227 -0.000024241 13 6 0.000215507 -0.000229491 0.000792390 14 1 0.000130403 -0.000120198 0.000054833 15 1 -0.000096244 0.000070858 -0.000060709 16 1 0.000012722 -0.000021559 -0.000127185 17 6 0.000020241 -0.000033673 0.001598684 18 1 0.000093895 0.001087009 -0.001116124 19 1 0.000130868 -0.001071031 -0.000435382 20 1 0.000015905 0.000008652 -0.000087762 21 6 0.000499915 -0.002058219 -0.001383196 22 1 -0.000111884 0.000890445 0.000546800 23 1 -0.000054427 -0.000017116 -0.000287265 24 1 0.000480306 -0.000316859 0.000079325 25 6 -0.000791464 0.000288924 0.000613464 26 1 0.000237582 -0.000042852 -0.000372047 27 1 0.000208233 0.000482705 0.000262027 28 6 -0.000200524 0.001419213 0.000504615 29 1 -0.000350383 -0.000494574 -0.000450176 30 1 -0.000017894 0.000170631 -0.000041512 31 6 -0.000207498 0.000520343 -0.000288377 32 1 0.000011225 0.000021386 -0.000003527 33 6 -0.000550128 0.000817926 -0.000167357 34 6 -0.001047963 0.000719333 -0.000001617 35 1 -0.000077359 0.000032173 0.000004959 36 1 -0.000061121 0.000022728 0.000000403 37 1 -0.000048005 0.000019026 0.000011011 38 6 -0.000130497 -0.000061042 -0.000172582 39 1 0.000004153 -0.000011985 -0.000011886 40 7 0.000339957 0.000118482 0.000432287 41 1 0.000037181 -0.000237899 -0.000042816 42 1 -0.000014955 -0.000004943 0.000009102 43 6 -0.000162657 -0.000005983 -0.000117872 44 1 -0.000003451 -0.000000680 -0.000007973 45 1 -0.000006551 -0.000001125 -0.000002000 46 6 -0.000099100 -0.000067380 -0.000061618 47 6 -0.000101907 -0.000083990 -0.000025119 48 1 0.000002139 -0.000000304 -0.000009915 49 1 -0.000000927 -0.000008116 0.000001593 50 1 -0.000012859 -0.000007978 -0.000011547 51 6 -0.000061720 -0.000086033 -0.000040931 52 1 -0.000001946 -0.000004037 -0.000001400 53 6 -0.000033386 -0.000107888 -0.000019120 54 1 -0.000001614 -0.000004001 -0.000002116 55 1 -0.000000745 -0.000003974 0.000000488 56 17 -0.000142763 -0.000157170 -0.000054675 57 1 -0.000201949 0.000023619 -0.000040402 58 1 0.000015264 -0.000045988 -0.000021030 59 1 -0.000060481 -0.000017651 0.000070352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058219 RMS 0.000388263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16358 NET REACTION COORDINATE UP TO THIS POINT = 17.90719 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.567407 0.671861 0.621675 2 6 0 -2.981314 -0.813485 0.029916 3 6 0 -4.071841 -1.130711 -0.854149 4 6 0 -4.215109 -0.373759 -2.098370 5 6 0 -4.718753 1.040155 -1.630887 6 6 0 -3.780602 1.596235 -0.580256 7 1 0 -2.099468 -0.488716 -0.532136 8 1 0 -3.253492 -0.237903 -2.599001 9 1 0 -4.940265 -0.822095 -2.780214 10 1 0 -4.752159 1.674879 -2.519643 11 1 0 -5.744036 0.960352 -1.258644 12 1 0 -2.808801 1.820269 -1.036835 13 6 0 -2.450353 1.220954 1.506757 14 1 0 -1.493603 1.265249 0.983364 15 1 0 -2.726960 2.240251 1.795529 16 1 0 -2.330191 0.644268 2.424219 17 6 0 -4.838093 0.511125 1.454519 18 1 0 -4.713372 -0.221032 2.254355 19 1 0 -5.057809 1.468823 1.931514 20 1 0 -5.719771 0.235620 0.872672 21 6 0 -5.143885 -2.062333 -0.473471 22 1 0 -4.902166 -3.012697 -0.976878 23 1 0 -5.199446 -2.269258 0.593201 24 1 0 -6.112559 -1.756745 -0.874602 25 6 0 -2.615561 -1.881571 1.075933 26 1 0 -3.280575 -1.813889 1.941773 27 1 0 -2.811238 -2.862576 0.631511 28 6 0 -1.162462 -1.881211 1.593301 29 1 0 -0.985909 -0.994734 2.201690 30 1 0 -1.096251 -2.734038 2.281025 31 6 0 0.843177 -1.004774 0.467549 32 1 0 0.686006 -0.140574 1.115810 33 6 0 -0.052721 -2.001701 0.570674 34 6 0 0.017282 -3.297302 -0.189300 35 1 0 -0.879381 -3.461859 -0.799250 36 1 0 0.875526 -3.346468 -0.858749 37 1 0 0.082364 -4.144668 0.502520 38 6 0 2.085023 -0.907365 -0.365180 39 1 0 1.976711 -0.076206 -1.075076 40 7 0 -5.350651 4.622121 -0.150696 41 1 0 -4.191917 2.551740 -0.221977 42 1 0 2.241853 -1.808982 -0.962034 43 6 0 3.319645 -0.623877 0.515726 44 1 0 3.088522 0.207667 1.189784 45 1 0 3.501483 -1.500358 1.151053 46 6 0 4.573170 -0.298070 -0.258757 47 6 0 5.136453 -1.415586 -1.089625 48 1 0 6.131941 -1.202195 -1.477885 49 1 0 5.204338 -2.331361 -0.492905 50 1 0 4.490078 -1.641798 -1.945042 51 6 0 5.108794 0.929226 -0.158232 52 1 0 4.627357 1.648782 0.501135 53 6 0 6.325432 1.437113 -0.844550 54 1 0 6.129767 2.384183 -1.349240 55 1 0 6.741475 0.737126 -1.565684 56 17 0 7.646169 1.796508 0.343947 57 1 0 -6.339982 4.620867 -0.376311 58 1 0 -5.261881 5.096126 0.741995 59 1 0 -4.900286 5.219142 -0.836404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3539230 0.0737961 0.0662073 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.1058766905 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000064 -0.000053 -0.000024 Rot= 1.000000 -0.000005 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96350926 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11409152D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73936319D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399723 -0.000393722 0.000225477 2 6 -0.000681249 -0.000108509 0.000077629 3 6 0.000257978 -0.000187650 0.000053004 4 6 0.000102012 -0.000327415 -0.000217564 5 6 0.000728367 -0.000117843 0.000035240 6 6 0.000798821 -0.000310290 -0.000051604 7 1 0.000025617 0.000072048 0.000031944 8 1 0.000015821 -0.000013084 -0.000014779 9 1 0.000060798 0.000000494 -0.000000960 10 1 0.000000679 -0.000132231 0.000203472 11 1 0.000231968 0.000001615 -0.000056148 12 1 -0.000077761 0.000010407 0.000043524 13 6 -0.000220135 0.000580429 0.000696462 14 1 0.000129862 -0.000066909 -0.000058164 15 1 0.000245325 -0.000242360 0.000008667 16 1 -0.000086429 -0.000123458 0.000090180 17 6 0.000520330 -0.000352795 -0.000800516 18 1 -0.000073233 -0.000457826 0.000548046 19 1 -0.000009939 0.000526590 0.000144222 20 1 0.000071627 -0.000041623 0.000035863 21 6 0.000802375 -0.000788771 -0.000581406 22 1 0.000368912 -0.000741432 -0.000298304 23 1 0.000024365 -0.000049095 0.000223471 24 1 -0.000477677 0.000106786 -0.000325379 25 6 -0.000110594 0.000680342 0.000056526 26 1 -0.000237623 0.000055071 0.000297485 27 1 -0.000165222 -0.000419265 -0.000218557 28 6 -0.000567531 0.000376286 -0.000559181 29 1 0.000453013 0.000885839 0.000609497 30 1 0.000051939 -0.000072728 0.000117282 31 6 -0.000262924 0.000491991 -0.000195334 32 1 0.000018864 -0.000011465 -0.000028383 33 6 -0.000477578 0.000741797 -0.000033262 34 6 -0.001066529 0.000757269 -0.000028559 35 1 0.000014345 0.000061672 0.000040718 36 1 -0.000101300 0.000032485 0.000039878 37 1 -0.000034756 0.000008649 0.000012809 38 6 -0.000158041 -0.000026836 -0.000191159 39 1 0.000005353 -0.000017381 -0.000007014 40 7 -0.000080341 -0.000013744 0.000348996 41 1 0.000047625 0.000110918 -0.000013281 42 1 -0.000019839 0.000009480 0.000016457 43 6 -0.000167882 -0.000000695 -0.000134371 44 1 -0.000003171 0.000002559 -0.000001933 45 1 -0.000007732 -0.000002714 -0.000003667 46 6 -0.000103733 -0.000068667 -0.000064893 47 6 -0.000110148 -0.000093766 -0.000026763 48 1 0.000003822 -0.000002360 -0.000011875 49 1 -0.000001229 -0.000006660 0.000000339 50 1 -0.000009405 -0.000002840 -0.000002682 51 6 -0.000062772 -0.000087671 -0.000044897 52 1 -0.000002899 -0.000001764 0.000001816 53 6 -0.000035289 -0.000113136 -0.000019420 54 1 -0.000001957 -0.000004143 -0.000002741 55 1 -0.000000600 -0.000004966 -0.000000135 56 17 -0.000155124 -0.000163538 -0.000052756 57 1 0.000126275 -0.000007735 0.000076069 58 1 0.000005225 -0.000003065 0.000048650 59 1 0.000059602 0.000067427 -0.000038037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066529 RMS 0.000286448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16452 NET REACTION COORDINATE UP TO THIS POINT = 18.07170 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.564115 0.670446 0.622829 2 6 0 -2.983592 -0.813052 0.031085 3 6 0 -4.071626 -1.132561 -0.855079 4 6 0 -4.213047 -0.376002 -2.099488 5 6 0 -4.713674 1.038710 -1.629730 6 6 0 -3.775599 1.595090 -0.579800 7 1 0 -2.100699 -0.490641 -0.530853 8 1 0 -3.250883 -0.240929 -2.599396 9 1 0 -4.938501 -0.822061 -2.782104 10 1 0 -4.749359 1.672591 -2.517682 11 1 0 -5.737254 0.958520 -1.255806 12 1 0 -2.803611 1.818205 -1.035777 13 6 0 -2.450402 1.222066 1.511359 14 1 0 -1.491598 1.264052 0.990967 15 1 0 -2.723795 2.240650 1.798956 16 1 0 -2.335172 0.646135 2.430518 17 6 0 -4.835458 0.509580 1.453787 18 1 0 -4.711607 -0.219506 2.258651 19 1 0 -5.058608 1.470026 1.926329 20 1 0 -5.715381 0.228668 0.871812 21 6 0 -5.139685 -2.070600 -0.479007 22 1 0 -4.881540 -3.024599 -0.975358 23 1 0 -5.201964 -2.271852 0.589511 24 1 0 -6.109706 -1.776364 -0.892890 25 6 0 -2.618030 -1.879304 1.078058 26 1 0 -3.283342 -1.810252 1.944467 27 1 0 -2.813508 -2.862646 0.635753 28 6 0 -1.164478 -1.875033 1.593855 29 1 0 -0.983452 -0.985439 2.201987 30 1 0 -1.095177 -2.726335 2.283694 31 6 0 0.841516 -1.001568 0.466040 32 1 0 0.686385 -0.136742 1.113901 33 6 0 -0.056238 -1.996719 0.570029 34 6 0 0.010357 -3.292396 -0.189547 35 1 0 -0.886934 -3.455173 -0.798559 36 1 0 0.867673 -3.343309 -0.859545 37 1 0 0.074630 -4.139744 0.502428 38 6 0 2.083836 -0.907367 -0.366440 39 1 0 1.977109 -0.077400 -1.077922 40 7 0 -5.350180 4.622246 -0.148719 41 1 0 -4.185805 2.551732 -0.223225 42 1 0 2.239701 -1.810307 -0.961476 43 6 0 3.318398 -0.623936 0.514758 44 1 0 3.087289 0.207904 1.188475 45 1 0 3.499743 -1.500253 1.150458 46 6 0 4.572380 -0.298584 -0.259248 47 6 0 5.135657 -1.416271 -1.089879 48 1 0 6.131089 -1.202931 -1.478390 49 1 0 5.203648 -2.331921 -0.492955 50 1 0 4.489119 -1.642676 -1.945140 51 6 0 5.108324 0.928577 -0.158548 52 1 0 4.626858 1.648264 0.500673 53 6 0 6.325154 1.436278 -0.844702 54 1 0 6.129529 2.383213 -1.349670 55 1 0 6.741313 0.736122 -1.565605 56 17 0 7.645778 1.796070 0.343807 57 1 0 -6.339656 4.622728 -0.372420 58 1 0 -5.259293 5.092258 0.745862 59 1 0 -4.900084 5.221747 -0.832612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3540404 0.0738260 0.0662433 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.4007545667 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000112 -0.000075 0.000065 Rot= 1.000000 0.000000 0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96364329 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11398758D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73501336D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324297 0.000154640 0.000392638 2 6 -0.000014477 0.000354144 0.000528518 3 6 -0.000137887 -0.000748940 -0.000674721 4 6 0.000405616 -0.000149287 0.000073159 5 6 0.000811556 -0.000448930 0.000229031 6 6 0.000805898 -0.000394733 0.000115977 7 1 0.000067448 0.000057158 -0.000056994 8 1 0.000017564 -0.000018342 0.000015338 9 1 -0.000042771 -0.000038320 -0.000030124 10 1 0.000060967 0.000295335 -0.000376186 11 1 -0.000433392 0.000024937 0.000113902 12 1 0.000123436 -0.000047723 -0.000020859 13 6 0.000455886 -0.000985989 0.000411930 14 1 0.000061761 -0.000142216 0.000109298 15 1 -0.000396459 0.000769742 0.000028221 16 1 0.000074813 -0.000016126 -0.000219115 17 6 -0.000010559 -0.000103491 0.000277210 18 1 -0.000033455 0.000233701 -0.000229144 19 1 0.000031399 -0.000194425 -0.000136738 20 1 0.000005174 0.000029464 0.000016499 21 6 -0.000130600 -0.001804281 -0.001487663 22 1 -0.000206687 0.001124092 0.000683037 23 1 -0.000077876 -0.000018191 -0.000491881 24 1 0.001236951 -0.000470153 0.000484642 25 6 -0.000351332 0.000141920 0.000452635 26 1 0.000080395 -0.000007833 -0.000063360 27 1 0.000113810 0.000256148 0.000112989 28 6 0.000118929 0.001523910 0.000768428 29 1 -0.000399489 -0.000723178 -0.000558357 30 1 -0.000008731 0.000047879 -0.000015612 31 6 -0.000196371 0.000463056 -0.000192269 32 1 -0.000000647 -0.000003105 -0.000014117 33 6 -0.000476628 0.000689228 -0.000063438 34 6 -0.000934118 0.000671575 0.000076437 35 1 -0.000126733 0.000019487 -0.000049141 36 1 0.000065767 0.000002883 -0.000114400 37 1 -0.000064484 0.000014292 -0.000005910 38 6 -0.000158146 0.000004774 -0.000174246 39 1 -0.000003157 0.000002042 -0.000012448 40 7 0.000251671 0.000030518 0.000374765 41 1 -0.000072871 -0.000009985 0.000048004 42 1 -0.000008870 -0.000010730 -0.000002478 43 6 -0.000178538 -0.000001816 -0.000135229 44 1 -0.000003627 -0.000003952 -0.000008890 45 1 -0.000008169 -0.000000500 -0.000003189 46 6 -0.000109452 -0.000066818 -0.000069293 47 6 -0.000114013 -0.000094645 -0.000043195 48 1 -0.000013704 -0.000005577 -0.000000427 49 1 -0.000001969 0.000000305 -0.000002316 50 1 -0.000003124 -0.000007399 0.000002634 51 6 -0.000066693 -0.000086934 -0.000040908 52 1 -0.000001364 -0.000004971 -0.000005004 53 6 -0.000037937 -0.000116054 -0.000019783 54 1 -0.000001193 -0.000005637 -0.000002881 55 1 -0.000000392 -0.000005708 0.000000012 56 17 -0.000167412 -0.000170292 -0.000050530 57 1 -0.000089396 -0.000001619 -0.000011007 58 1 -0.000000956 0.000001374 0.000048548 59 1 -0.000029659 -0.000004709 0.000018000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804281 RMS 0.000362487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16533 NET REACTION COORDINATE UP TO THIS POINT = 18.23703 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.561712 0.669194 0.624802 2 6 0 -2.985001 -0.810838 0.033784 3 6 0 -4.070343 -1.136813 -0.857959 4 6 0 -4.210749 -0.378219 -2.100102 5 6 0 -4.709176 1.037542 -1.629037 6 6 0 -3.770454 1.592752 -0.578658 7 1 0 -2.101311 -0.490393 -0.528503 8 1 0 -3.248045 -0.242893 -2.598707 9 1 0 -4.936291 -0.821575 -2.784287 10 1 0 -4.741234 1.672035 -2.518307 11 1 0 -5.734853 0.960697 -1.256659 12 1 0 -2.797381 1.813449 -1.034105 13 6 0 -2.448785 1.220785 1.514089 14 1 0 -1.488515 1.261176 0.996748 15 1 0 -2.726594 2.242248 1.796667 16 1 0 -2.335256 0.648201 2.435004 17 6 0 -4.835203 0.509858 1.453832 18 1 0 -4.711883 -0.215728 2.261448 19 1 0 -5.061143 1.471876 1.921740 20 1 0 -5.713344 0.225280 0.871091 21 6 0 -5.134997 -2.079459 -0.485582 22 1 0 -4.873263 -3.028757 -0.980554 23 1 0 -5.199585 -2.283009 0.581116 24 1 0 -6.101712 -1.788968 -0.898843 25 6 0 -2.619448 -1.877071 1.080906 26 1 0 -3.284513 -1.808500 1.947303 27 1 0 -2.812381 -2.860519 0.639123 28 6 0 -1.165749 -1.868822 1.595716 29 1 0 -0.988248 -0.978803 2.200408 30 1 0 -1.093678 -2.718863 2.286889 31 6 0 0.839829 -0.997875 0.464621 32 1 0 0.686794 -0.132571 1.112298 33 6 0 -0.059651 -1.991279 0.569852 34 6 0 0.003122 -3.287138 -0.189946 35 1 0 -0.895690 -3.447648 -0.797819 36 1 0 0.859388 -3.340398 -0.861818 37 1 0 0.065894 -4.134764 0.501602 38 6 0 2.082426 -0.907049 -0.367930 39 1 0 1.977320 -0.078228 -1.081026 40 7 0 -5.349324 4.622334 -0.146306 41 1 0 -4.180344 2.550498 -0.223214 42 1 0 2.237229 -1.811437 -0.961136 43 6 0 3.316875 -0.623857 0.513611 44 1 0 3.085773 0.208348 1.186852 45 1 0 3.497533 -1.499964 1.149784 46 6 0 4.571371 -0.299104 -0.259835 47 6 0 5.134633 -1.417061 -1.090087 48 1 0 6.130136 -1.203965 -1.478426 49 1 0 5.202431 -2.332512 -0.492860 50 1 0 4.488226 -1.643719 -1.945348 51 6 0 5.107717 0.927880 -0.158948 52 1 0 4.626160 1.647786 0.499942 53 6 0 6.324807 1.435282 -0.844890 54 1 0 6.129312 2.382006 -1.350297 55 1 0 6.741114 0.734832 -1.565426 56 17 0 7.645252 1.795562 0.343678 57 1 0 -6.339501 4.623520 -0.367515 58 1 0 -5.256119 5.089795 0.749457 59 1 0 -4.900921 5.223497 -0.829703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541831 0.0738579 0.0662825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.7328476587 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000046 0.000004 -0.000018 Rot= 1.000000 -0.000006 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96376882 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11310113D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72824679D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264457 -0.000462136 0.000242068 2 6 -0.000718595 -0.000426693 -0.000318333 3 6 0.000655655 0.000151232 0.000761228 4 6 0.000269850 -0.000187295 -0.000270660 5 6 0.000398099 0.000119337 -0.000115681 6 6 0.000430842 0.000083212 0.000064557 7 1 0.000062314 0.000004504 0.000000263 8 1 0.000077277 0.000021257 -0.000062972 9 1 -0.000028493 -0.000062787 -0.000078022 10 1 -0.000000119 -0.000228265 0.000301991 11 1 0.000375220 -0.000031227 -0.000130247 12 1 -0.000068141 -0.000010674 0.000029714 13 6 -0.000554950 0.000966396 0.000673049 14 1 0.000071029 0.000002906 -0.000107552 15 1 0.000476250 -0.000679453 -0.000085646 16 1 -0.000092279 -0.000086744 0.000075302 17 6 0.000256690 0.000145024 0.000081066 18 1 -0.000027569 0.000085833 -0.000072790 19 1 0.000034806 -0.000184405 -0.000085597 20 1 -0.000024081 -0.000031399 -0.000080205 21 6 0.001489243 -0.000594290 -0.000155114 22 1 0.000338508 -0.000922401 -0.000459497 23 1 0.000060925 -0.000027288 0.000422706 24 1 -0.001186947 0.000274774 -0.000686878 25 6 -0.000163336 0.000351383 0.000382398 26 1 -0.000031070 -0.000003193 -0.000021963 27 1 -0.000002386 -0.000046710 0.000017153 28 6 -0.000299849 0.000354954 0.000009014 29 1 0.000124603 0.000293927 0.000181263 30 1 0.000001245 0.000087652 0.000002973 31 6 -0.000165824 0.000428242 -0.000171141 32 1 0.000018405 0.000007570 -0.000000628 33 6 -0.000348359 0.000571393 -0.000019904 34 6 -0.000869202 0.000713933 -0.000235245 35 1 0.000014428 0.000053199 0.000025077 36 1 -0.000141595 0.000050876 0.000099785 37 1 -0.000027310 -0.000048716 0.000058699 38 6 -0.000178297 0.000041136 -0.000194576 39 1 0.000000626 -0.000006654 0.000002396 40 7 0.000105572 -0.000033965 0.000465860 41 1 0.000102571 -0.000218831 -0.000126374 42 1 -0.000021522 0.000020962 0.000013308 43 6 -0.000179741 0.000013983 -0.000150067 44 1 -0.000000419 0.000002106 0.000001202 45 1 -0.000006192 -0.000003783 -0.000004599 46 6 -0.000113902 -0.000065579 -0.000074552 47 6 -0.000125601 -0.000099446 -0.000016529 48 1 0.000011087 0.000000633 -0.000016629 49 1 -0.000002155 -0.000010724 0.000003595 50 1 -0.000015540 -0.000003347 -0.000010198 51 6 -0.000067610 -0.000089951 -0.000056135 52 1 -0.000003585 -0.000000104 0.000004321 53 6 -0.000031940 -0.000128260 -0.000024682 54 1 -0.000002116 -0.000002757 -0.000002814 55 1 -0.000000917 -0.000004371 0.000000562 56 17 -0.000181652 -0.000176096 -0.000047905 57 1 0.000033622 -0.000004635 0.000015061 58 1 -0.000004358 -0.000010661 -0.000025238 59 1 0.000012328 0.000046416 -0.000026238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489243 RMS 0.000289804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16378 NET REACTION COORDINATE UP TO THIS POINT = 18.40082 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559877 0.668336 0.626035 2 6 0 -2.985730 -0.812595 0.034170 3 6 0 -4.068852 -1.137128 -0.856666 4 6 0 -4.207571 -0.379791 -2.100825 5 6 0 -4.704249 1.036806 -1.629524 6 6 0 -3.766285 1.591620 -0.578328 7 1 0 -2.100653 -0.494197 -0.527537 8 1 0 -3.244121 -0.245204 -2.598748 9 1 0 -4.932987 -0.823061 -2.785540 10 1 0 -4.734922 1.670804 -2.518601 11 1 0 -5.729721 0.960394 -1.258264 12 1 0 -2.792507 1.810691 -1.032700 13 6 0 -2.449857 1.221532 1.518276 14 1 0 -1.488091 1.259515 1.003167 15 1 0 -2.722972 2.241287 1.800612 16 1 0 -2.340484 0.649027 2.440159 17 6 0 -4.834654 0.509741 1.452787 18 1 0 -4.711319 -0.213476 2.262225 19 1 0 -5.064884 1.470729 1.917731 20 1 0 -5.710591 0.220923 0.868151 21 6 0 -5.129330 -2.087266 -0.490450 22 1 0 -4.849659 -3.039803 -0.978929 23 1 0 -5.201856 -2.285400 0.578158 24 1 0 -6.099064 -1.809891 -0.919056 25 6 0 -2.620754 -1.876177 1.083458 26 1 0 -3.286800 -1.807250 1.948675 27 1 0 -2.810720 -2.861102 0.644379 28 6 0 -1.167308 -1.863136 1.597377 29 1 0 -0.991284 -0.970429 2.198380 30 1 0 -1.092215 -2.710002 2.291648 31 6 0 0.838350 -0.994630 0.463469 32 1 0 0.687712 -0.128891 1.111205 33 6 0 -0.062812 -1.986423 0.569881 34 6 0 -0.004256 -3.281824 -0.190781 35 1 0 -0.904005 -3.438806 -0.797931 36 1 0 0.850981 -3.336638 -0.862975 37 1 0 0.056503 -4.130181 0.500222 38 6 0 2.080910 -0.906565 -0.369440 39 1 0 1.977085 -0.078647 -1.083709 40 7 0 -5.348628 4.622065 -0.143683 41 1 0 -4.175231 2.549129 -0.224316 42 1 0 2.234445 -1.812005 -0.961259 43 6 0 3.315401 -0.623812 0.512330 44 1 0 3.084402 0.208682 1.185264 45 1 0 3.495242 -1.499865 1.148796 46 6 0 4.570432 -0.299700 -0.260525 47 6 0 5.133588 -1.417972 -1.090405 48 1 0 6.129167 -1.205225 -1.478848 49 1 0 5.201071 -2.333307 -0.492915 50 1 0 4.487069 -1.644715 -1.945625 51 6 0 5.107165 0.927112 -0.159460 52 1 0 4.625511 1.647212 0.499167 53 6 0 6.324532 1.434169 -0.845186 54 1 0 6.129142 2.380620 -1.351148 55 1 0 6.740976 0.733323 -1.565259 56 17 0 7.644750 1.795048 0.343453 57 1 0 -6.339061 4.624537 -0.363383 58 1 0 -5.254040 5.086676 0.753143 59 1 0 -4.900931 5.225408 -0.825667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542955 0.0738909 0.0663214 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.0526282988 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000083 -0.000103 -0.000017 Rot= 1.000000 -0.000003 0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96386601 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11300038D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72943632D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100378 0.000323166 0.000205671 2 6 0.000472843 0.000437440 0.001149518 3 6 -0.000474677 -0.001114436 -0.001465976 4 6 0.000405596 -0.000039048 0.000346128 5 6 0.000572697 -0.000147680 -0.000219316 6 6 0.000617659 -0.000516901 -0.000095850 7 1 -0.000060532 0.000152150 0.000033337 8 1 -0.000039205 -0.000051890 0.000055238 9 1 0.000080841 0.000023975 0.000095166 10 1 -0.000039124 0.000006658 0.000069387 11 1 -0.000003396 0.000036424 0.000007407 12 1 0.000024855 0.000022494 0.000002735 13 6 0.000409635 -0.001222403 0.000241669 14 1 0.000074102 -0.000070238 0.000043727 15 1 -0.000430974 0.000968030 0.000063294 16 1 0.000054720 -0.000031831 -0.000138209 17 6 -0.000025856 -0.000787696 -0.000531218 18 1 -0.000064193 -0.000060713 0.000024583 19 1 0.000015306 0.000616668 0.000166366 20 1 0.000061326 0.000006705 0.000091546 21 6 -0.000692904 -0.001495280 -0.001618972 22 1 -0.000271175 0.001277680 0.000773063 23 1 -0.000096425 -0.000037864 -0.000497367 24 1 0.001905905 -0.000527705 0.000848367 25 6 -0.000064656 0.000229848 0.000283123 26 1 -0.000088773 0.000045094 0.000166815 27 1 -0.000124311 -0.000181452 -0.000146532 28 6 -0.000172866 0.000598199 0.000030061 29 1 0.000184231 0.000279467 0.000208367 30 1 0.000033187 -0.000102639 0.000061399 31 6 -0.000205871 0.000427761 -0.000081794 32 1 -0.000002129 -0.000030371 -0.000004917 33 6 -0.000351975 0.000534350 0.000043269 34 6 -0.000956873 0.000701227 0.000060041 35 1 -0.000036698 -0.000002763 -0.000046885 36 1 0.000126474 -0.000014657 -0.000132688 37 1 -0.000033323 -0.000014311 -0.000008818 38 6 -0.000185693 0.000062827 -0.000169146 39 1 -0.000005113 0.000019411 -0.000002094 40 7 0.000170337 -0.000077648 0.000307517 41 1 -0.000141867 0.000294325 0.000092873 42 1 0.000006803 -0.000011486 -0.000011501 43 6 -0.000192744 0.000017737 -0.000158635 44 1 0.000005953 -0.000005137 0.000000352 45 1 0.000004525 -0.000003505 -0.000000116 46 6 -0.000119589 -0.000067070 -0.000081476 47 6 -0.000140537 -0.000114835 -0.000046719 48 1 -0.000012912 -0.000003775 -0.000000679 49 1 0.000004492 0.000004848 -0.000005810 50 1 0.000005573 0.000000008 0.000009964 51 6 -0.000070060 -0.000087601 -0.000054970 52 1 0.000003007 -0.000002024 -0.000001898 53 6 -0.000032180 -0.000139447 -0.000027443 54 1 0.000001979 -0.000000240 -0.000001523 55 1 0.000002664 -0.000000785 -0.000000779 56 17 -0.000197923 -0.000181030 -0.000048052 57 1 -0.000028149 -0.000025352 -0.000026885 58 1 0.000021920 0.000074990 0.000183536 59 1 -0.000004304 0.000008335 -0.000038252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905905 RMS 0.000391614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16451 NET REACTION COORDINATE UP TO THIS POINT = 18.56533 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.558452 0.667619 0.626855 2 6 0 -2.986883 -0.809909 0.038533 3 6 0 -4.066748 -1.142472 -0.860774 4 6 0 -4.203959 -0.381379 -2.101183 5 6 0 -4.699831 1.035327 -1.628701 6 6 0 -3.762525 1.590954 -0.577878 7 1 0 -2.101360 -0.491798 -0.522476 8 1 0 -3.239749 -0.246801 -2.597421 9 1 0 -4.928552 -0.822040 -2.787910 10 1 0 -4.733622 1.668397 -2.516917 11 1 0 -5.723572 0.957824 -1.255567 12 1 0 -2.788275 1.809819 -1.031213 13 6 0 -2.449526 1.220874 1.520740 14 1 0 -1.486041 1.257337 1.008644 15 1 0 -2.725550 2.243310 1.799105 16 1 0 -2.342705 0.651091 2.444416 17 6 0 -4.834359 0.509008 1.451632 18 1 0 -4.711388 -0.210376 2.264184 19 1 0 -5.065022 1.474845 1.911766 20 1 0 -5.709044 0.216729 0.867436 21 6 0 -5.124243 -2.095670 -0.496752 22 1 0 -4.841555 -3.044695 -0.981974 23 1 0 -5.199171 -2.294789 0.570550 24 1 0 -6.088983 -1.820875 -0.925109 25 6 0 -2.622291 -1.873689 1.087509 26 1 0 -3.288050 -1.803637 1.953586 27 1 0 -2.813042 -2.859670 0.648847 28 6 0 -1.168014 -1.858207 1.599535 29 1 0 -0.988927 -0.963898 2.200276 30 1 0 -1.089989 -2.704570 2.294568 31 6 0 0.836694 -0.991389 0.462584 32 1 0 0.688140 -0.125673 1.110761 33 6 0 -0.065739 -1.981883 0.569884 34 6 0 -0.011130 -3.276607 -0.191862 35 1 0 -0.911756 -3.430350 -0.798712 36 1 0 0.843464 -3.333550 -0.865333 37 1 0 0.047382 -4.125942 0.498014 38 6 0 2.079125 -0.905700 -0.370849 39 1 0 1.976437 -0.078351 -1.085941 40 7 0 -5.347398 4.622164 -0.141084 41 1 0 -4.171720 2.549864 -0.225581 42 1 0 2.231568 -1.812015 -0.961656 43 6 0 3.313755 -0.623642 0.511040 44 1 0 3.083115 0.209056 1.183831 45 1 0 3.492903 -1.499718 1.147683 46 6 0 4.569282 -0.300244 -0.261293 47 6 0 5.132333 -1.418886 -1.090726 48 1 0 6.127876 -1.206373 -1.479328 49 1 0 5.199862 -2.333938 -0.492821 50 1 0 4.485760 -1.646021 -1.945763 51 6 0 5.106527 0.926340 -0.160028 52 1 0 4.624866 1.646707 0.498288 53 6 0 6.324228 1.432973 -0.845485 54 1 0 6.129069 2.379176 -1.352007 55 1 0 6.740897 0.731760 -1.565077 56 17 0 7.644130 1.794450 0.343319 57 1 0 -6.338466 4.624632 -0.358159 58 1 0 -5.250078 5.083770 0.757499 59 1 0 -4.901982 5.227656 -0.822658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3543967 0.0739252 0.0663611 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.3664415642 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000063 0.000034 0.000048 Rot= 1.000000 -0.000007 -0.000001 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96396801 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11241390D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72117607D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372854 -0.000287393 0.000311921 2 6 -0.000932943 -0.000479693 -0.000895193 3 6 0.001149323 0.000536528 0.001384115 4 6 0.000505902 -0.000268714 -0.000371040 5 6 0.000793821 -0.000520270 0.000391266 6 6 0.000476009 -0.000136013 0.000040789 7 1 0.000170264 -0.000052518 -0.000062096 8 1 0.000044387 0.000057492 -0.000032796 9 1 -0.000066499 -0.000043193 -0.000124610 10 1 0.000092902 0.000386192 -0.000580869 11 1 -0.000616436 -0.000021599 0.000134991 12 1 0.000079302 -0.000048069 -0.000016489 13 6 -0.000377532 0.000505032 0.000500590 14 1 -0.000037189 0.000008876 -0.000039841 15 1 0.000255368 -0.000330517 -0.000094816 16 1 -0.000039117 -0.000057659 -0.000046503 17 6 -0.000088385 0.001171521 0.000149068 18 1 -0.000018982 -0.000070646 0.000157681 19 1 -0.000007075 -0.000880038 -0.000262409 20 1 -0.000096250 0.000007715 -0.000086428 21 6 0.001471461 -0.000607498 -0.000151437 22 1 0.000215170 -0.000710204 -0.000360480 23 1 0.000051566 0.000048527 0.000230381 24 1 -0.001139074 0.000187116 -0.000590479 25 6 -0.000208417 0.000122340 0.000517480 26 1 0.000147879 -0.000039022 -0.000120506 27 1 0.000146880 0.000340080 0.000196569 28 6 0.000115941 0.000969378 0.000678267 29 1 -0.000312954 -0.000598150 -0.000405505 30 1 -0.000023488 0.000031663 -0.000036836 31 6 -0.000132950 0.000351848 -0.000104976 32 1 0.000007269 -0.000010875 0.000006494 33 6 -0.000337935 0.000499334 0.000030820 34 6 -0.000769182 0.000612271 -0.000251250 35 1 -0.000013255 0.000007970 -0.000019395 36 1 -0.000043093 0.000023877 0.000055530 37 1 -0.000011870 -0.000041646 0.000028625 38 6 -0.000190160 0.000102026 -0.000156376 39 1 -0.000004307 0.000018458 0.000001017 40 7 0.000191283 0.000013010 0.000576137 41 1 -0.000050740 -0.000172495 0.000012308 42 1 -0.000003714 0.000004294 -0.000005502 43 6 -0.000180508 0.000018153 -0.000152135 44 1 0.000002855 -0.000002739 0.000004039 45 1 -0.000001281 -0.000002626 -0.000003052 46 6 -0.000119835 -0.000062831 -0.000089787 47 6 -0.000137604 -0.000110059 -0.000034720 48 1 -0.000000632 0.000001889 -0.000007639 49 1 0.000000320 -0.000001350 -0.000000579 50 1 -0.000008609 -0.000002043 -0.000003554 51 6 -0.000067222 -0.000091190 -0.000071525 52 1 -0.000000528 -0.000000012 0.000002990 53 6 -0.000023510 -0.000142367 -0.000037230 54 1 -0.000000694 -0.000000485 -0.000000861 55 1 -0.000000229 -0.000001123 0.000001289 56 17 -0.000207513 -0.000187145 -0.000042440 57 1 0.000020398 -0.000007305 0.000046188 58 1 -0.000056529 -0.000063058 -0.000208222 59 1 0.000015087 0.000024955 0.000009022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471461 RMS 0.000348390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16092 NET REACTION COORDINATE UP TO THIS POINT = 18.72625 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.557040 0.666985 0.628594 2 6 0 -2.986716 -0.811934 0.038116 3 6 0 -4.064307 -1.142042 -0.858583 4 6 0 -4.200053 -0.382891 -2.101513 5 6 0 -4.695907 1.034193 -1.629852 6 6 0 -3.758637 1.588272 -0.577372 7 1 0 -2.099425 -0.495524 -0.521626 8 1 0 -3.234637 -0.247255 -2.595130 9 1 0 -4.922488 -0.823905 -2.790259 10 1 0 -4.722668 1.668744 -2.520406 11 1 0 -5.723687 0.960328 -1.260732 12 1 0 -2.783117 1.804921 -1.029717 13 6 0 -2.450341 1.221685 1.523882 14 1 0 -1.485489 1.255951 1.014112 15 1 0 -2.725323 2.244302 1.799568 16 1 0 -2.346506 0.653280 2.448723 17 6 0 -4.835743 0.510683 1.450429 18 1 0 -4.715628 -0.207319 2.266453 19 1 0 -5.072457 1.472636 1.907749 20 1 0 -5.707494 0.214610 0.863130 21 6 0 -5.118039 -2.102884 -0.501853 22 1 0 -4.820682 -3.052532 -0.983432 23 1 0 -5.199168 -2.300318 0.565744 24 1 0 -6.084999 -1.839564 -0.940689 25 6 0 -2.622789 -1.872487 1.090538 26 1 0 -3.288600 -1.801634 1.955962 27 1 0 -2.810499 -2.859157 0.655070 28 6 0 -1.168605 -1.853569 1.602101 29 1 0 -0.993556 -0.959165 2.199910 30 1 0 -1.088138 -2.698901 2.298151 31 6 0 0.835287 -0.988245 0.462017 32 1 0 0.689200 -0.122704 1.111079 33 6 0 -0.068507 -1.977352 0.570378 34 6 0 -0.018392 -3.271159 -0.193437 35 1 0 -0.919735 -3.419793 -0.800579 36 1 0 0.835651 -3.329952 -0.867027 37 1 0 0.036326 -4.122015 0.494725 38 6 0 2.077220 -0.904496 -0.372326 39 1 0 1.975367 -0.077308 -1.087727 40 7 0 -5.346386 4.621309 -0.137938 41 1 0 -4.167690 2.547349 -0.224964 42 1 0 2.228171 -1.811294 -0.962731 43 6 0 3.312106 -0.623537 0.509643 44 1 0 3.081834 0.209262 1.182432 45 1 0 3.490230 -1.499837 1.146232 46 6 0 4.568141 -0.300877 -0.262141 47 6 0 5.130960 -1.419967 -1.091096 48 1 0 6.126451 -1.207870 -1.480024 49 1 0 5.198306 -2.334747 -0.492739 50 1 0 4.484123 -1.647473 -1.945882 51 6 0 5.105880 0.925485 -0.160734 52 1 0 4.624138 1.646119 0.497224 53 6 0 6.323962 1.431605 -0.845904 54 1 0 6.129036 2.377399 -1.353262 55 1 0 6.740862 0.729780 -1.564776 56 17 0 7.643450 1.793886 0.343123 57 1 0 -6.337834 4.623712 -0.352672 58 1 0 -5.247898 5.081552 0.760667 59 1 0 -4.902505 5.228408 -0.819067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3545385 0.0739600 0.0664031 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.6755586844 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000038 -0.000082 -0.000067 Rot= 1.000000 -0.000010 0.000010 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96405082 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11214202D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72481475D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094405 0.000114112 0.000153959 2 6 0.000581176 0.000294295 0.001558617 3 6 -0.000525352 -0.001159480 -0.001488253 4 6 0.000538988 0.000083440 0.000435005 5 6 0.000051338 0.000486572 -0.000699779 6 6 0.000119596 0.000299870 -0.000080291 7 1 -0.000072857 0.000169418 0.000003172 8 1 0.000035158 -0.000021418 -0.000047248 9 1 -0.000072007 -0.000112432 0.000053438 10 1 -0.000119469 -0.000523577 0.000820984 11 1 0.000828537 0.000031322 -0.000282151 12 1 -0.000155561 0.000038694 0.000027451 13 6 -0.000021006 -0.000276288 0.000326554 14 1 -0.000044625 0.000030268 -0.000015738 15 1 0.000010423 0.000087461 -0.000029372 16 1 0.000005177 -0.000028723 0.000001436 17 6 0.000118478 -0.001889195 -0.000247949 18 1 -0.000005045 0.000331469 -0.000589401 19 1 -0.000003302 0.001263795 0.000362279 20 1 0.000027141 -0.000024866 0.000028689 21 6 0.000125191 -0.001126235 -0.001085911 22 1 -0.000138208 0.000754312 0.000430681 23 1 -0.000090590 -0.000025131 -0.000026803 24 1 0.000927879 -0.000153427 0.000382870 25 6 0.000071561 0.000264778 0.000420452 26 1 -0.000066236 0.000068777 0.000025996 27 1 -0.000155630 -0.000315140 -0.000164263 28 6 -0.000322103 -0.000007595 -0.000073261 29 1 0.000277067 0.000489394 0.000345544 30 1 -0.000036563 0.000060799 -0.000037755 31 6 -0.000152564 0.000377612 -0.000009054 32 1 0.000007082 -0.000041025 -0.000007495 33 6 -0.000227797 0.000439062 0.000057134 34 6 -0.000924547 0.000746406 -0.000165662 35 1 0.000019616 -0.000028936 -0.000039936 36 1 0.000100355 -0.000003925 -0.000030523 37 1 0.000023361 -0.000076531 0.000061012 38 6 -0.000213348 0.000155020 -0.000152117 39 1 0.000002890 0.000018391 0.000006111 40 7 0.000240183 -0.000127808 0.000337304 41 1 0.000103906 -0.000126377 -0.000187022 42 1 0.000020341 -0.000008983 -0.000009503 43 6 -0.000190532 0.000021176 -0.000169479 44 1 0.000012738 -0.000004666 0.000009348 45 1 0.000016961 -0.000005287 0.000005855 46 6 -0.000122966 -0.000068798 -0.000096373 47 6 -0.000172450 -0.000127518 -0.000051659 48 1 0.000005836 0.000003904 -0.000006299 49 1 0.000011673 0.000003433 -0.000001592 50 1 0.000007260 0.000008050 0.000008022 51 6 -0.000067341 -0.000092162 -0.000077253 52 1 0.000003977 0.000003929 0.000005467 53 6 -0.000017495 -0.000165115 -0.000042229 54 1 0.000002992 0.000008196 0.000000595 55 1 0.000002984 0.000007025 0.000000954 56 17 -0.000227053 -0.000190801 -0.000045885 57 1 -0.000073625 -0.000023388 -0.000069151 58 1 0.000028956 0.000103723 0.000215475 59 1 -0.000016144 -0.000009874 -0.000054995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889195 RMS 0.000366095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16237 NET REACTION COORDINATE UP TO THIS POINT = 18.88862 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556816 0.666395 0.628557 2 6 0 -2.987074 -0.809818 0.043622 3 6 0 -4.061165 -1.146765 -0.861598 4 6 0 -4.195132 -0.384380 -2.101752 5 6 0 -4.690830 1.033405 -1.630635 6 6 0 -3.756426 1.589570 -0.577458 7 1 0 -2.099178 -0.493496 -0.515550 8 1 0 -3.229324 -0.249376 -2.595283 9 1 0 -4.918123 -0.824988 -2.790902 10 1 0 -4.720250 1.665779 -2.519957 11 1 0 -5.716571 0.957651 -1.261607 12 1 0 -2.780787 1.806927 -1.028320 13 6 0 -2.451890 1.221322 1.526616 14 1 0 -1.486355 1.254700 1.018739 15 1 0 -2.726125 2.243679 1.801748 16 1 0 -2.350420 0.653386 2.452081 17 6 0 -4.835929 0.508919 1.448612 18 1 0 -4.713489 -0.205287 2.263941 19 1 0 -5.071439 1.477379 1.901842 20 1 0 -5.707052 0.210549 0.861604 21 6 0 -5.112016 -2.110243 -0.506942 22 1 0 -4.807527 -3.059236 -0.982347 23 1 0 -5.198902 -2.304275 0.561343 24 1 0 -6.075753 -1.852056 -0.952931 25 6 0 -2.623793 -1.870859 1.095216 26 1 0 -3.289455 -1.798138 1.960871 27 1 0 -2.812865 -2.858687 0.660671 28 6 0 -1.169338 -1.849842 1.604655 29 1 0 -0.992976 -0.953946 2.201634 30 1 0 -1.086362 -2.693928 2.301579 31 6 0 0.833748 -0.985220 0.461819 32 1 0 0.690045 -0.120280 1.112170 33 6 0 -0.071317 -1.973150 0.570667 34 6 0 -0.025011 -3.265686 -0.195155 35 1 0 -0.926231 -3.411023 -0.803005 36 1 0 0.829179 -3.325920 -0.868353 37 1 0 0.027435 -4.118027 0.491747 38 6 0 2.075110 -0.902838 -0.373599 39 1 0 1.973981 -0.075391 -1.088751 40 7 0 -5.345231 4.621277 -0.134883 41 1 0 -4.165772 2.547962 -0.227330 42 1 0 2.224891 -1.809760 -0.964103 43 6 0 3.310493 -0.623391 0.508229 44 1 0 3.081096 0.209321 1.181442 45 1 0 3.487949 -1.500078 1.144511 46 6 0 4.566918 -0.301518 -0.263209 47 6 0 5.129528 -1.421045 -1.091689 48 1 0 6.124897 -1.209073 -1.481082 49 1 0 5.197220 -2.335444 -0.492769 50 1 0 4.482448 -1.649065 -1.946128 51 6 0 5.105278 0.924563 -0.161616 52 1 0 4.623676 1.645499 0.496135 53 6 0 6.323760 1.430165 -0.846466 54 1 0 6.129130 2.375718 -1.354424 55 1 0 6.740972 0.727963 -1.564779 56 17 0 7.642738 1.793127 0.342882 57 1 0 -6.337061 4.623356 -0.348650 58 1 0 -5.245708 5.079443 0.764881 59 1 0 -4.902512 5.229827 -0.815415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3546002 0.0739958 0.0664438 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.9843680562 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000072 0.000013 0.000012 Rot= 1.000000 -0.000005 0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96413998 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11204527D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71819132D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289688 0.000091473 0.000309608 2 6 -0.000635162 -0.000327767 -0.001008817 3 6 0.001080447 0.000503594 0.001024840 4 6 0.000356582 -0.000324636 -0.000373841 5 6 0.000536820 -0.000435697 0.000103501 6 6 0.000595110 -0.000973223 -0.000134305 7 1 0.000053198 -0.000055602 0.000016635 8 1 -0.000043921 0.000001325 0.000046813 9 1 0.000181054 0.000139862 0.000030808 10 1 0.000043366 0.000250817 -0.000397238 11 1 -0.000353811 -0.000030225 0.000104466 12 1 0.000142496 -0.000017291 -0.000001742 13 6 -0.000258065 -0.000372502 0.000312949 14 1 0.000164793 0.000031413 -0.000075112 15 1 -0.000109056 0.000444558 0.000018573 16 1 0.000019718 -0.000065985 -0.000057385 17 6 -0.000327865 0.001947243 -0.000624648 18 1 -0.000059578 -0.000599848 0.000884765 19 1 0.000021017 -0.001221639 -0.000291153 20 1 -0.000015210 0.000036702 0.000019738 21 6 0.000375062 -0.000796955 -0.000566915 22 1 -0.000018518 -0.000046903 0.000076700 23 1 0.000030382 0.000077036 -0.000328220 24 1 0.000163276 -0.000115236 0.000142209 25 6 -0.000262852 0.000196809 0.000478134 26 1 0.000082357 -0.000068452 0.000005332 27 1 0.000063045 0.000246877 0.000082084 28 6 0.000001313 0.000450405 0.000294461 29 1 0.000026560 -0.000035622 -0.000007986 30 1 0.000014277 -0.000079043 0.000016079 31 6 -0.000167412 0.000296699 0.000020036 32 1 0.000001452 -0.000027346 -0.000005729 33 6 -0.000264842 0.000407612 0.000081160 34 6 -0.000683907 0.000520753 -0.000047342 35 1 -0.000081366 -0.000019229 -0.000070878 36 1 0.000127568 -0.000003495 -0.000081935 37 1 -0.000022221 0.000041423 -0.000035326 38 6 -0.000208885 0.000182331 -0.000093726 39 1 -0.000003713 0.000026544 -0.000007817 40 7 0.000113540 -0.000132842 0.000422029 41 1 -0.000301808 0.000387464 0.000217522 42 1 0.000004263 -0.000011470 -0.000015542 43 6 -0.000163964 0.000013464 -0.000135866 44 1 0.000004737 -0.000008414 -0.000001009 45 1 -0.000000743 -0.000001447 -0.000004274 46 6 -0.000118034 -0.000058904 -0.000099893 47 6 -0.000139585 -0.000112657 -0.000057916 48 1 -0.000013485 -0.000000877 -0.000001538 49 1 0.000002317 0.000005840 -0.000008555 50 1 -0.000001078 -0.000002453 0.000001999 51 6 -0.000062653 -0.000087175 -0.000084541 52 1 0.000002304 -0.000003387 -0.000000828 53 6 -0.000018141 -0.000143638 -0.000050928 54 1 0.000000697 -0.000001617 0.000000718 55 1 0.000000630 -0.000000283 -0.000000573 56 17 -0.000227616 -0.000198115 -0.000036873 57 1 0.000075545 -0.000003445 0.000006344 58 1 -0.000014678 0.000052618 0.000031413 59 1 0.000004553 0.000030555 -0.000040465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947243 RMS 0.000322072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16023 NET REACTION COORDINATE UP TO THIS POINT = 19.04885 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.555870 0.666917 0.630700 2 6 0 -2.986441 -0.811828 0.042677 3 6 0 -4.057944 -1.147121 -0.860957 4 6 0 -4.190032 -0.385785 -2.102663 5 6 0 -4.686926 1.031040 -1.631247 6 6 0 -3.752661 1.586240 -0.576984 7 1 0 -2.096945 -0.496013 -0.513866 8 1 0 -3.222724 -0.249923 -2.592791 9 1 0 -4.909492 -0.825865 -2.794570 10 1 0 -4.716631 1.664242 -2.520313 11 1 0 -5.712330 0.953655 -1.262035 12 1 0 -2.775915 1.803433 -1.026104 13 6 0 -2.452756 1.222528 1.529817 14 1 0 -1.485200 1.255576 1.024434 15 1 0 -2.728919 2.246521 1.802267 16 1 0 -2.353329 0.655923 2.456078 17 6 0 -4.837965 0.510831 1.446527 18 1 0 -4.721755 -0.204456 2.267468 19 1 0 -5.079431 1.472978 1.899350 20 1 0 -5.706086 0.210010 0.856386 21 6 0 -5.105764 -2.117054 -0.512186 22 1 0 -4.793152 -3.064646 -0.984679 23 1 0 -5.195647 -2.311739 0.554763 24 1 0 -6.068229 -1.865708 -0.960752 25 6 0 -2.624743 -1.868542 1.099102 26 1 0 -3.290317 -1.794731 1.964405 27 1 0 -2.811943 -2.857377 0.667909 28 6 0 -1.169751 -1.845764 1.607553 29 1 0 -0.991420 -0.949270 2.204495 30 1 0 -1.084768 -2.690076 2.304372 31 6 0 0.832142 -0.982135 0.462011 32 1 0 0.690732 -0.117929 1.113816 33 6 0 -0.073929 -1.969017 0.571299 34 6 0 -0.031788 -3.260038 -0.197272 35 1 0 -0.933463 -3.399915 -0.806394 36 1 0 0.822711 -3.322242 -0.870428 37 1 0 0.015872 -4.114046 0.487397 38 6 0 2.072674 -0.900666 -0.374715 39 1 0 1.972004 -0.072512 -1.089152 40 7 0 -5.343579 4.620110 -0.131582 41 1 0 -4.163632 2.546547 -0.227215 42 1 0 2.220774 -1.807356 -0.966019 43 6 0 3.308754 -0.623291 0.506839 44 1 0 3.080354 0.209179 1.180662 45 1 0 3.485156 -1.500661 1.142447 46 6 0 4.565559 -0.302221 -0.264287 47 6 0 5.127805 -1.422243 -1.092325 48 1 0 6.122871 -1.210518 -1.482539 49 1 0 5.195869 -2.336239 -0.492837 50 1 0 4.480192 -1.650998 -1.946198 51 6 0 5.104555 0.923576 -0.162567 52 1 0 4.623022 1.644795 0.494894 53 6 0 6.323480 1.428582 -0.847073 54 1 0 6.129187 2.373702 -1.355943 55 1 0 6.741038 0.725744 -1.564585 56 17 0 7.641848 1.792436 0.342702 57 1 0 -6.335746 4.621720 -0.342921 58 1 0 -5.242421 5.076694 0.768895 59 1 0 -4.903282 5.230681 -0.811905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547632 0.0740339 0.0664906 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.3162298458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000026 -0.000058 0.000022 Rot= 1.000000 -0.000018 0.000003 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96420803 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11210086D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72189842D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048306 -0.000195741 -0.000055112 2 6 0.000272890 0.000356938 0.001559056 3 6 -0.000058329 -0.000949466 -0.000955837 4 6 0.000837004 0.000005386 0.000350500 5 6 0.000819697 -0.000370502 0.000066872 6 6 -0.000194342 0.001118156 -0.000084925 7 1 0.000035476 0.000185754 -0.000052066 8 1 0.000009405 0.000026872 -0.000022182 9 1 -0.000227705 -0.000174457 -0.000088124 10 1 0.000055328 0.000209125 -0.000174464 11 1 -0.000450810 0.000097411 0.000079321 12 1 -0.000068835 -0.000031724 -0.000001867 13 6 -0.000130987 0.000264418 0.000243256 14 1 -0.000261941 0.000041964 0.000032058 15 1 0.000171149 -0.000380811 -0.000110542 16 1 -0.000002625 -0.000056730 0.000089961 17 6 0.000064301 -0.002820981 0.000576810 18 1 0.000062020 0.000884584 -0.001376542 19 1 -0.000108234 0.001709175 0.000487627 20 1 -0.000019786 -0.000031790 -0.000074251 21 6 0.001318761 -0.000563926 -0.000275421 22 1 0.000091510 -0.000023033 -0.000072726 23 1 -0.000085983 0.000005922 0.000392924 24 1 -0.000682864 0.000223666 -0.000364379 25 6 0.000216917 0.000165281 0.000318557 26 1 -0.000061177 0.000140492 0.000021314 27 1 -0.000077249 -0.000215478 -0.000093844 28 6 0.000123260 0.000653228 0.000563193 29 1 -0.000207602 -0.000450506 -0.000297770 30 1 -0.000039255 0.000066725 -0.000056519 31 6 -0.000101399 0.000294946 0.000020007 32 1 0.000005694 -0.000019811 -0.000001462 33 6 -0.000247356 0.000372295 0.000072336 34 6 -0.000762611 0.000637102 -0.000407590 35 1 0.000102482 -0.000009123 0.000016670 36 1 -0.000026701 0.000004047 0.000085950 37 1 0.000042305 -0.000108854 0.000077454 38 6 -0.000219416 0.000232636 -0.000105176 39 1 0.000003289 0.000012520 0.000003024 40 7 0.000271338 -0.000078944 0.000515899 41 1 0.000271766 -0.000602320 -0.000313643 42 1 0.000017839 -0.000007909 -0.000004651 43 6 -0.000162054 0.000003658 -0.000145204 44 1 0.000006127 -0.000002956 0.000009438 45 1 0.000012331 -0.000002285 0.000006428 46 6 -0.000116444 -0.000069216 -0.000110506 47 6 -0.000174681 -0.000123425 -0.000076953 48 1 0.000005265 0.000005104 -0.000004875 49 1 0.000008674 0.000006245 -0.000000638 50 1 0.000005742 0.000010100 0.000011851 51 6 -0.000059053 -0.000095888 -0.000095083 52 1 0.000000275 0.000006883 0.000007992 53 6 -0.000007614 -0.000163926 -0.000058133 54 1 0.000001406 0.000009193 0.000001281 55 1 0.000000557 0.000007687 0.000005982 56 17 -0.000245489 -0.000203720 -0.000044452 57 1 -0.000091188 -0.000026110 -0.000029279 58 1 -0.000014848 0.000022486 -0.000023026 59 1 0.000025462 -0.000000368 -0.000038518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820981 RMS 0.000408526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16212 NET REACTION COORDINATE UP TO THIS POINT = 19.21097 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556184 0.665315 0.630046 2 6 0 -2.986509 -0.808695 0.048865 3 6 0 -4.054436 -1.150424 -0.862126 4 6 0 -4.184723 -0.387305 -2.101957 5 6 0 -4.682960 1.030310 -1.633198 6 6 0 -3.751609 1.587261 -0.577508 7 1 0 -2.096133 -0.493240 -0.507587 8 1 0 -3.216195 -0.249656 -2.588911 9 1 0 -4.901617 -0.827946 -2.796559 10 1 0 -4.704705 1.663328 -2.525188 11 1 0 -5.713407 0.957842 -1.269946 12 1 0 -2.773425 1.802184 -1.025184 13 6 0 -2.455304 1.222414 1.531846 14 1 0 -1.487350 1.255531 1.028424 15 1 0 -2.731402 2.245339 1.804059 16 1 0 -2.357590 0.655698 2.458505 17 6 0 -4.839605 0.508970 1.445054 18 1 0 -4.719638 -0.202361 2.261698 19 1 0 -5.079744 1.479320 1.893394 20 1 0 -5.706568 0.206912 0.853468 21 6 0 -5.099548 -2.122905 -0.516238 22 1 0 -4.774735 -3.071721 -0.981913 23 1 0 -5.197446 -2.312780 0.552040 24 1 0 -6.061972 -1.880528 -0.977602 25 6 0 -2.624929 -1.867053 1.103426 26 1 0 -3.289624 -1.789367 1.969807 27 1 0 -2.815102 -2.856713 0.673495 28 6 0 -1.169549 -1.843501 1.610199 29 1 0 -0.994387 -0.947672 2.205411 30 1 0 -1.082724 -2.687302 2.307090 31 6 0 0.830969 -0.979603 0.462362 32 1 0 0.691805 -0.116431 1.116017 33 6 0 -0.075989 -1.965581 0.571892 34 6 0 -0.037747 -3.254954 -0.199637 35 1 0 -0.938452 -3.388986 -0.810988 36 1 0 0.817587 -3.318758 -0.870923 37 1 0 0.005055 -4.111253 0.482661 38 6 0 2.070533 -0.898407 -0.375762 39 1 0 1.969979 -0.069165 -1.088937 40 7 0 -5.342251 4.619770 -0.128325 41 1 0 -4.161862 2.545870 -0.229597 42 1 0 2.217107 -1.804441 -0.968403 43 6 0 3.307334 -0.623224 0.505515 44 1 0 3.079942 0.208915 1.180101 45 1 0 3.482763 -1.501347 1.140345 46 6 0 4.564456 -0.302879 -0.265380 47 6 0 5.126242 -1.423398 -1.093034 48 1 0 6.121051 -1.212057 -1.484113 49 1 0 5.194552 -2.337001 -0.492971 50 1 0 4.477991 -1.652683 -1.946279 51 6 0 5.104027 0.922665 -0.163595 52 1 0 4.622535 1.644227 0.493532 53 6 0 6.323418 1.426998 -0.847780 54 1 0 6.129559 2.371646 -1.357704 55 1 0 6.741317 0.723394 -1.564339 56 17 0 7.641150 1.791703 0.342422 57 1 0 -6.334707 4.620276 -0.338931 58 1 0 -5.240834 5.075311 0.772571 59 1 0 -4.902715 5.231215 -0.808316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548424 0.0740668 0.0665288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.6042477097 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000065 0.000036 -0.000098 Rot= 1.000000 -0.000008 0.000012 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96426970 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11204366D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71611958D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055822 0.000376044 0.000501974 2 6 -0.000288467 -0.000434290 -0.000920321 3 6 0.000655558 0.000332665 0.000749902 4 6 0.000588033 -0.000144683 -0.000199212 5 6 -0.000404473 0.000667724 -0.000879962 6 6 0.000636648 -0.001101015 -0.000126895 7 1 -0.000054673 -0.000088618 0.000052652 8 1 0.000096629 0.000019419 -0.000112026 9 1 -0.000118393 -0.000048580 -0.000038156 10 1 -0.000160721 -0.000653376 0.000821423 11 1 0.001145773 -0.000075204 -0.000330560 12 1 -0.000218722 0.000069972 0.000026231 13 6 -0.000397265 -0.000221411 0.000373511 14 1 0.000108167 0.000028060 -0.000115078 15 1 -0.000041904 0.000251953 0.000023755 16 1 0.000025331 -0.000010282 -0.000025101 17 6 -0.000223845 0.002676039 -0.001402071 18 1 -0.000076713 -0.001017604 0.001519629 19 1 0.000169757 -0.001660703 -0.000409740 20 1 -0.000007246 0.000030417 0.000111982 21 6 -0.000279253 -0.001189870 -0.001203127 22 1 -0.000317168 0.000612673 0.000434813 23 1 -0.000000915 0.000066962 -0.000376276 24 1 0.001215271 -0.000251906 0.000663107 25 6 -0.000374553 0.000178157 0.000751664 26 1 0.000195787 -0.000184441 -0.000171741 27 1 0.000074421 0.000311907 0.000106155 28 6 -0.000364944 -0.000262748 -0.000128202 29 1 0.000291048 0.000586070 0.000404177 30 1 -0.000007971 -0.000043071 -0.000003215 31 6 -0.000109991 0.000305474 0.000102165 32 1 -0.000002964 -0.000014042 -0.000006612 33 6 -0.000180281 0.000265352 0.000074778 34 6 -0.000704003 0.000649128 -0.000144292 35 1 -0.000065165 -0.000066976 -0.000085188 36 1 0.000187700 -0.000026621 -0.000102141 37 1 0.000016193 -0.000026820 0.000050417 38 6 -0.000233518 0.000287451 -0.000088026 39 1 0.000015506 0.000010678 -0.000005527 40 7 0.000163066 -0.000162048 0.000473693 41 1 -0.000236409 0.000523004 0.000209338 42 1 0.000033011 -0.000028756 -0.000005738 43 6 -0.000158830 0.000000897 -0.000147924 44 1 0.000011290 -0.000008378 0.000006064 45 1 0.000021545 -0.000000345 0.000009337 46 6 -0.000118711 -0.000069386 -0.000110254 47 6 -0.000186498 -0.000125764 -0.000082572 48 1 0.000002680 0.000010000 0.000000245 49 1 0.000016101 0.000005306 -0.000001873 50 1 0.000010446 0.000009588 0.000005859 51 6 -0.000058354 -0.000092335 -0.000102474 52 1 0.000006756 0.000002788 0.000009459 53 6 -0.000003710 -0.000179685 -0.000065840 54 1 0.000002165 0.000010694 0.000009409 55 1 0.000001298 0.000012369 -0.000000475 56 17 -0.000256049 -0.000201630 -0.000044592 57 1 0.000046669 0.000018562 -0.000024171 58 1 -0.000015084 0.000052870 0.000016245 59 1 -0.000014236 0.000018362 -0.000048601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676039 RMS 0.000441345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15935 NET REACTION COORDINATE UP TO THIS POINT = 19.37032 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556248 0.667023 0.631656 2 6 0 -2.985690 -0.810788 0.049319 3 6 0 -4.050795 -1.151786 -0.862056 4 6 0 -4.178793 -0.389042 -2.103387 5 6 0 -4.677813 1.028841 -1.635143 6 6 0 -3.749058 1.586219 -0.577323 7 1 0 -2.094010 -0.494747 -0.503896 8 1 0 -3.209575 -0.252673 -2.590563 9 1 0 -4.896718 -0.830784 -2.797481 10 1 0 -4.703372 1.659947 -2.524913 11 1 0 -5.704520 0.951622 -1.271426 12 1 0 -2.771797 1.804837 -1.023169 13 6 0 -2.457453 1.223803 1.535406 14 1 0 -1.489066 1.256999 1.032806 15 1 0 -2.733963 2.246726 1.807546 16 1 0 -2.360998 0.656863 2.461918 17 6 0 -4.840734 0.509617 1.441807 18 1 0 -4.726173 -0.203075 2.264266 19 1 0 -5.085333 1.473516 1.891223 20 1 0 -5.705748 0.205498 0.848631 21 6 0 -5.093587 -2.129116 -0.520847 22 1 0 -4.764167 -3.076320 -0.981875 23 1 0 -5.195643 -2.317379 0.547009 24 1 0 -6.051914 -1.890286 -0.984494 25 6 0 -2.625870 -1.865288 1.108181 26 1 0 -3.290169 -1.787294 1.973876 27 1 0 -2.814372 -2.855495 0.681072 28 6 0 -1.170286 -1.840418 1.613276 29 1 0 -0.992291 -0.943435 2.209064 30 1 0 -1.081502 -2.684096 2.310111 31 6 0 0.829573 -0.976901 0.463312 32 1 0 0.692626 -0.114695 1.118781 33 6 0 -0.078426 -1.962060 0.572749 34 6 0 -0.043886 -3.249495 -0.202074 35 1 0 -0.943645 -3.377649 -0.816371 36 1 0 0.812954 -3.315454 -0.871522 37 1 0 -0.007009 -4.107891 0.477851 38 6 0 2.068118 -0.895820 -0.376433 39 1 0 1.967810 -0.065365 -1.088259 40 7 0 -5.340987 4.618791 -0.124534 41 1 0 -4.161386 2.545768 -0.229752 42 1 0 2.213175 -1.801191 -0.970533 43 6 0 3.305888 -0.623224 0.504301 44 1 0 3.079929 0.208409 1.179987 45 1 0 3.480558 -1.502272 1.138072 46 6 0 4.563158 -0.303616 -0.266606 47 6 0 5.124398 -1.424590 -1.093979 48 1 0 6.118566 -1.213122 -1.486693 49 1 0 5.193996 -2.337623 -0.493148 50 1 0 4.475082 -1.654963 -1.946147 51 6 0 5.103410 0.921624 -0.164742 52 1 0 4.622222 1.643464 0.492307 53 6 0 6.323221 1.425326 -0.848637 54 1 0 6.129747 2.369575 -1.359452 55 1 0 6.741545 0.721123 -1.564363 56 17 0 7.640214 1.790998 0.342072 57 1 0 -6.333549 4.618511 -0.334402 58 1 0 -5.239580 5.074105 0.776172 59 1 0 -4.902670 5.231260 -0.804391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549078 0.0741030 0.0665727 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.8725454410 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 -0.000061 0.000053 Rot= 1.000000 -0.000016 0.000001 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96435554 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11242487D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71906333D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269104 -0.000209627 -0.000052052 2 6 -0.000025774 0.000257679 0.000666149 3 6 0.000618171 -0.000292764 -0.000401891 4 6 0.000412003 -0.000313679 -0.000041376 5 6 0.000999496 -0.000799658 0.000228875 6 6 -0.000128935 0.000314423 -0.000097284 7 1 0.000083891 0.000087557 -0.000104379 8 1 -0.000218312 -0.000044471 0.000112357 9 1 0.000325427 0.000238400 0.000178924 10 1 0.000053746 0.000501107 -0.000579149 11 1 -0.000827510 0.000034425 0.000254853 12 1 0.000371195 -0.000078564 -0.000047109 13 6 -0.000238568 -0.000279847 0.000178415 14 1 0.000142733 0.000077687 -0.000021583 15 1 -0.000074085 0.000206563 -0.000029940 16 1 0.000025222 -0.000054185 0.000013054 17 6 -0.000416838 -0.001820772 0.000617858 18 1 0.000060513 0.000615966 -0.001016188 19 1 -0.000186726 0.001148430 0.000346972 20 1 -0.000030428 0.000003481 -0.000059189 21 6 0.001121299 -0.000296779 0.000170943 22 1 0.000096216 -0.000269939 -0.000115088 23 1 -0.000011244 0.000034916 -0.000090129 24 1 -0.000765829 0.000163259 -0.000297843 25 6 0.000134644 0.000324641 0.000274183 26 1 -0.000128706 0.000085296 0.000118758 27 1 -0.000086966 -0.000245910 -0.000140035 28 6 0.000216626 0.000554922 0.000481110 29 1 -0.000087444 -0.000307238 -0.000206886 30 1 -0.000011546 -0.000033182 -0.000009339 31 6 -0.000150462 0.000243818 0.000101362 32 1 -0.000005905 -0.000042781 -0.000021449 33 6 -0.000195666 0.000351680 0.000115290 34 6 -0.000686643 0.000611806 -0.000268056 35 1 -0.000003460 -0.000058459 -0.000040493 36 1 0.000105529 -0.000009898 -0.000018473 37 1 0.000035069 -0.000045597 0.000063310 38 6 -0.000235506 0.000281726 -0.000057603 39 1 0.000005542 -0.000006987 0.000004649 40 7 0.000176539 -0.000215828 0.000290645 41 1 -0.000074943 -0.000207660 -0.000108871 42 1 0.000019442 -0.000009684 0.000007000 43 6 -0.000137356 -0.000008354 -0.000122403 44 1 0.000005662 -0.000005640 0.000003792 45 1 0.000011794 0.000002655 0.000007437 46 6 -0.000110420 -0.000065867 -0.000118306 47 6 -0.000173321 -0.000128303 -0.000108156 48 1 -0.000014717 0.000005112 0.000009723 49 1 0.000011032 0.000018019 -0.000011843 50 1 0.000018708 0.000008687 0.000018506 51 6 -0.000051448 -0.000097085 -0.000105492 52 1 0.000003608 0.000002197 0.000007703 53 6 0.000001980 -0.000170098 -0.000072104 54 1 -0.000001174 0.000010257 0.000008620 55 1 -0.000000622 0.000012712 0.000001754 56 17 -0.000258961 -0.000207660 -0.000045132 57 1 -0.000003631 -0.000005812 -0.000052710 58 1 0.000022493 0.000136151 0.000258488 59 1 -0.000004540 -0.000001241 -0.000080176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820772 RMS 0.000312875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15669 NET REACTION COORDINATE UP TO THIS POINT = 19.52701 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.556975 0.665214 0.632134 2 6 0 -2.984438 -0.808935 0.052407 3 6 0 -4.046069 -1.153445 -0.863064 4 6 0 -4.172234 -0.390538 -2.103543 5 6 0 -4.673868 1.026260 -1.636667 6 6 0 -3.747219 1.584777 -0.577602 7 1 0 -2.091430 -0.493589 -0.499802 8 1 0 -3.201750 -0.251927 -2.586280 9 1 0 -4.884615 -0.831394 -2.801619 10 1 0 -4.696618 1.658223 -2.527676 11 1 0 -5.703097 0.949901 -1.275399 12 1 0 -2.766807 1.800368 -1.020851 13 6 0 -2.460289 1.223684 1.537854 14 1 0 -1.489517 1.259234 1.038326 15 1 0 -2.739858 2.246953 1.808858 16 1 0 -2.364789 0.657011 2.464517 17 6 0 -4.845182 0.509543 1.440838 18 1 0 -4.730081 -0.201646 2.260357 19 1 0 -5.090112 1.478157 1.887020 20 1 0 -5.708404 0.205045 0.845023 21 6 0 -5.086657 -2.133700 -0.524497 22 1 0 -4.748439 -3.081788 -0.979779 23 1 0 -5.193543 -2.319787 0.542825 24 1 0 -6.045377 -1.902852 -0.995987 25 6 0 -2.626061 -1.862665 1.112484 26 1 0 -3.290090 -1.781390 1.978632 27 1 0 -2.816899 -2.854176 0.687481 28 6 0 -1.169836 -1.838149 1.616341 29 1 0 -0.991505 -0.942166 2.212622 30 1 0 -1.079688 -2.683043 2.311785 31 6 0 0.828029 -0.973860 0.464209 32 1 0 0.693169 -0.113206 1.122034 33 6 0 -0.080626 -1.958299 0.573306 34 6 0 -0.049694 -3.243686 -0.204938 35 1 0 -0.948456 -3.367414 -0.821819 36 1 0 0.808678 -3.311255 -0.872534 37 1 0 -0.017298 -4.103943 0.473298 38 6 0 2.065437 -0.892625 -0.377118 39 1 0 1.965372 -0.060867 -1.087430 40 7 0 -5.338975 4.617800 -0.121286 41 1 0 -4.161311 2.543880 -0.232124 42 1 0 2.208921 -1.797234 -0.972797 43 6 0 3.304320 -0.623047 0.502985 44 1 0 3.080108 0.208104 1.179862 45 1 0 3.478061 -1.503085 1.135649 46 6 0 4.561737 -0.304436 -0.268087 47 6 0 5.122448 -1.425882 -1.095155 48 1 0 6.116166 -1.214352 -1.488835 49 1 0 5.192913 -2.338413 -0.493721 50 1 0 4.472544 -1.657068 -1.946577 51 6 0 5.102844 0.920411 -0.166091 52 1 0 4.622064 1.642531 0.490965 53 6 0 6.323135 1.423514 -0.849571 54 1 0 6.130013 2.367493 -1.361041 55 1 0 6.741943 0.718909 -1.564609 56 17 0 7.639200 1.789986 0.341880 57 1 0 -6.331839 4.617569 -0.330026 58 1 0 -5.236382 5.071852 0.780626 59 1 0 -4.901883 5.231102 -0.801181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550902 0.0741398 0.0666200 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.2205079769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000062 0.000023 -0.000035 Rot= 1.000000 -0.000014 0.000008 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96442792 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11253219D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71737792D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227725 0.000413127 0.000164381 2 6 -0.000131290 -0.000156527 0.000234096 3 6 0.000316477 -0.000333308 0.000174708 4 6 0.000956157 0.000022109 0.000034578 5 6 0.000319313 0.000036706 -0.000267816 6 6 0.000378845 -0.000144352 -0.000138747 7 1 -0.000036110 0.000073875 0.000063226 8 1 0.000159623 0.000061319 -0.000086050 9 1 -0.000432124 -0.000274863 -0.000216563 10 1 -0.000022916 -0.000096678 0.000126120 11 1 0.000140897 0.000011312 -0.000044903 12 1 -0.000447155 0.000071123 0.000098149 13 6 -0.000194583 0.000379953 0.000225708 14 1 -0.000403472 -0.000027694 0.000026270 15 1 0.000136267 -0.000304793 -0.000045963 16 1 -0.000001717 -0.000035940 0.000130252 17 6 0.000167530 0.000949335 -0.001026500 18 1 -0.000058096 -0.000419154 0.000722421 19 1 0.000197302 -0.000775922 -0.000200416 20 1 0.000009460 0.000004759 0.000034402 21 6 0.000233586 -0.000667049 -0.000972220 22 1 -0.000092637 0.000208451 0.000064875 23 1 -0.000077304 0.000069465 0.000240090 24 1 0.000467260 -0.000014708 0.000294975 25 6 -0.000099823 -0.000035221 0.000422818 26 1 0.000066533 -0.000006191 -0.000071981 27 1 0.000087480 0.000217773 0.000065058 28 6 -0.000078836 0.000131610 0.000290186 29 1 -0.000022178 -0.000037624 -0.000035056 30 1 -0.000030076 0.000070374 -0.000055645 31 6 -0.000057765 0.000254220 0.000086796 32 1 0.000012015 -0.000002100 -0.000004951 33 6 -0.000208703 0.000279990 0.000079579 34 6 -0.000508165 0.000394026 -0.000212303 35 1 0.000033771 -0.000002687 0.000025512 36 1 0.000007746 -0.000009152 0.000025992 37 1 0.000018314 0.000060961 -0.000076278 38 6 -0.000199317 0.000280048 -0.000053047 39 1 0.000007166 -0.000005636 0.000003436 40 7 0.000140815 -0.000060702 0.000699027 41 1 0.000118959 0.000050337 -0.000005894 42 1 0.000004108 0.000004104 -0.000000523 43 6 -0.000119515 0.000002754 -0.000101550 44 1 0.000001489 -0.000008421 -0.000004859 45 1 0.000001582 0.000000986 -0.000000296 46 6 -0.000104091 -0.000060759 -0.000107011 47 6 -0.000173416 -0.000098692 -0.000089023 48 1 0.000014785 0.000004901 -0.000010109 49 1 0.000004113 -0.000000691 0.000001234 50 1 -0.000008087 0.000002417 -0.000006660 51 6 -0.000047426 -0.000089241 -0.000100466 52 1 0.000000850 -0.000001196 0.000000823 53 6 -0.000008699 -0.000144359 -0.000072631 54 1 0.000001434 0.000004204 0.000002793 55 1 -0.000000489 0.000005083 0.000003950 56 17 -0.000253069 -0.000216512 -0.000047695 57 1 0.000034264 -0.000001688 0.000007255 58 1 -0.000032427 -0.000061683 -0.000279929 59 1 0.000039069 0.000028217 -0.000013624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026500 RMS 0.000241247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16195 NET REACTION COORDINATE UP TO THIS POINT = 19.68896 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.557631 0.667558 0.632561 2 6 0 -2.983992 -0.809202 0.056747 3 6 0 -4.041876 -1.156229 -0.863199 4 6 0 -4.165168 -0.392761 -2.104206 5 6 0 -4.668598 1.024674 -1.639304 6 6 0 -3.745974 1.585339 -0.577975 7 1 0 -2.089860 -0.492579 -0.493170 8 1 0 -3.193811 -0.253877 -2.585769 9 1 0 -4.878248 -0.834982 -2.802640 10 1 0 -4.688486 1.655923 -2.531258 11 1 0 -5.699565 0.948678 -1.281666 12 1 0 -2.767117 1.805468 -1.019304 13 6 0 -2.463840 1.226372 1.541297 14 1 0 -1.494506 1.261435 1.041390 15 1 0 -2.742554 2.248205 1.813638 16 1 0 -2.369377 0.658327 2.467658 17 6 0 -4.845336 0.507554 1.436211 18 1 0 -4.733418 -0.204624 2.258309 19 1 0 -5.092977 1.471727 1.884725 20 1 0 -5.707144 0.202807 0.838445 21 6 0 -5.081414 -2.138848 -0.529059 22 1 0 -4.738073 -3.086593 -0.979549 23 1 0 -5.194247 -2.321197 0.539367 24 1 0 -6.036839 -1.910686 -1.004800 25 6 0 -2.626293 -1.862043 1.117449 26 1 0 -3.289914 -1.780464 1.983452 27 1 0 -2.815954 -2.853057 0.692772 28 6 0 -1.170024 -1.836083 1.619770 29 1 0 -0.992524 -0.940226 2.215478 30 1 0 -1.077727 -2.680789 2.314739 31 6 0 0.826554 -0.970840 0.465429 32 1 0 0.693874 -0.111371 1.125320 33 6 0 -0.082948 -1.954614 0.574306 34 6 0 -0.054751 -3.238072 -0.207310 35 1 0 -0.952134 -3.357424 -0.826884 36 1 0 0.805179 -3.306665 -0.872678 37 1 0 -0.026444 -4.100243 0.468489 38 6 0 2.062800 -0.889404 -0.377644 39 1 0 1.962918 -0.056240 -1.086286 40 7 0 -5.337442 4.616648 -0.116791 41 1 0 -4.161179 2.543905 -0.232404 42 1 0 2.204608 -1.793070 -0.975161 43 6 0 3.302844 -0.622947 0.501742 44 1 0 3.080375 0.207715 1.179784 45 1 0 3.475599 -1.504005 1.133248 46 6 0 4.560326 -0.305305 -0.269582 47 6 0 5.120343 -1.427138 -1.096576 48 1 0 6.113760 -1.215713 -1.491152 49 1 0 5.191343 -2.339377 -0.494761 50 1 0 4.469783 -1.658697 -1.947412 51 6 0 5.102196 0.919184 -0.167500 52 1 0 4.621815 1.641514 0.489622 53 6 0 6.322866 1.421788 -0.850636 54 1 0 6.130104 2.365564 -1.362633 55 1 0 6.742110 0.716840 -1.565063 56 17 0 7.638074 1.788870 0.341527 57 1 0 -6.330092 4.614620 -0.326418 58 1 0 -5.236631 5.072601 0.783333 59 1 0 -4.900020 5.229290 -0.797084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551550 0.0741790 0.0666659 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.5048771758 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000018 -0.000007 -0.000025 Rot= 1.000000 -0.000021 0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96449373 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11267454D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71700618D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454598 -0.000516999 0.000231786 2 6 -0.000189652 0.000143356 -0.000592207 3 6 0.000888186 0.000303197 0.000318128 4 6 0.000313564 -0.000263809 -0.000071210 5 6 -0.000043227 0.000143486 -0.000426790 6 6 -0.000157370 -0.000098008 0.000016508 7 1 -0.000023296 -0.000050516 0.000019163 8 1 -0.000037535 -0.000036650 0.000009862 9 1 0.000264909 0.000141542 0.000106346 10 1 -0.000042556 -0.000213326 0.000277469 11 1 0.000415202 -0.000049871 -0.000129870 12 1 0.000427720 -0.000112502 -0.000085129 13 6 -0.000389387 -0.000600475 0.000226687 14 1 0.000422066 0.000104749 -0.000026054 15 1 -0.000188931 0.000432196 0.000002275 16 1 0.000032444 0.000032966 -0.000122318 17 6 -0.000737031 -0.000842499 0.000432020 18 1 0.000066946 0.000261103 -0.000599745 19 1 -0.000241776 0.000790295 0.000258105 20 1 0.000023843 -0.000016045 -0.000003411 21 6 0.000831821 -0.000492376 0.000428365 22 1 -0.000048960 -0.000151939 -0.000026133 23 1 0.000073624 0.000014199 -0.000419174 24 1 -0.000438814 0.000113324 -0.000245892 25 6 -0.000032890 0.000428579 0.000386349 26 1 -0.000081984 -0.000023191 0.000083554 27 1 -0.000090535 -0.000229060 -0.000065726 28 6 -0.000043808 0.000011390 0.000030399 29 1 0.000121921 0.000266842 0.000169667 30 1 0.000010101 -0.000059686 0.000036506 31 6 -0.000123339 0.000238481 0.000122857 32 1 0.000006912 -0.000026970 -0.000019122 33 6 -0.000112282 0.000267756 0.000104897 34 6 -0.000392873 0.000418870 -0.000141574 35 1 -0.000035915 0.000014218 -0.000002175 36 1 0.000026502 -0.000002153 -0.000040760 37 1 -0.000012930 0.000012474 -0.000015585 38 6 -0.000202284 0.000259232 -0.000025892 39 1 0.000000356 0.000006676 0.000002196 40 7 0.000117832 -0.000316746 0.000067189 41 1 -0.000223186 0.000044200 -0.000079243 42 1 -0.000004335 0.000003651 -0.000001255 43 6 -0.000110492 0.000006043 -0.000089427 44 1 0.000002462 -0.000007241 -0.000000598 45 1 -0.000000127 -0.000002390 -0.000002455 46 6 -0.000097626 -0.000055307 -0.000105355 47 6 -0.000160239 -0.000084512 -0.000106653 48 1 -0.000003149 -0.000002747 -0.000006977 49 1 -0.000000565 -0.000001398 -0.000001882 50 1 -0.000004378 0.000000565 0.000003171 51 6 -0.000045115 -0.000079379 -0.000097654 52 1 -0.000001167 -0.000000131 -0.000000721 53 6 -0.000012071 -0.000123348 -0.000070154 54 1 0.000000333 -0.000002398 -0.000004251 55 1 -0.000000463 -0.000003674 0.000000636 56 17 -0.000238817 -0.000220543 -0.000046782 57 1 0.000038999 0.000009039 -0.000071140 58 1 0.000063259 0.000227623 0.000494220 59 1 -0.000034495 -0.000010162 -0.000085039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888186 RMS 0.000238543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16266 NET REACTION COORDINATE UP TO THIS POINT = 19.85162 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.557986 0.664328 0.633478 2 6 0 -2.982302 -0.808898 0.056638 3 6 0 -4.036986 -1.155939 -0.862910 4 6 0 -4.157950 -0.394079 -2.105151 5 6 0 -4.664188 1.022603 -1.641619 6 6 0 -3.744248 1.583733 -0.577917 7 1 0 -2.086745 -0.492137 -0.489629 8 1 0 -3.185175 -0.255052 -2.584142 9 1 0 -4.867527 -0.837653 -2.805517 10 1 0 -4.686205 1.652829 -2.532397 11 1 0 -5.692957 0.942044 -1.284313 12 1 0 -2.762176 1.801315 -1.016333 13 6 0 -2.466415 1.224938 1.543639 14 1 0 -1.493765 1.263807 1.047674 15 1 0 -2.750098 2.247655 1.814211 16 1 0 -2.372185 0.657691 2.469931 17 6 0 -4.850532 0.508006 1.435738 18 1 0 -4.738973 -0.203570 2.255554 19 1 0 -5.098982 1.476450 1.880694 20 1 0 -5.709733 0.202001 0.835132 21 6 0 -5.074290 -2.142734 -0.531797 22 1 0 -4.724476 -3.090113 -0.978193 23 1 0 -5.191200 -2.324550 0.534942 24 1 0 -6.029297 -1.920683 -1.014266 25 6 0 -2.627075 -1.859079 1.121330 26 1 0 -3.290604 -1.773799 1.987573 27 1 0 -2.818502 -2.852385 0.700985 28 6 0 -1.170350 -1.833293 1.622546 29 1 0 -0.990528 -0.937085 2.219014 30 1 0 -1.077182 -2.678448 2.317077 31 6 0 0.825194 -0.967871 0.466859 32 1 0 0.694479 -0.109649 1.128615 33 6 0 -0.084847 -1.951077 0.575578 34 6 0 -0.060282 -3.232316 -0.209737 35 1 0 -0.957213 -3.344884 -0.831887 36 1 0 0.800839 -3.302504 -0.873693 37 1 0 -0.037926 -4.096869 0.462956 38 6 0 2.060121 -0.885989 -0.377992 39 1 0 1.960118 -0.051042 -1.084512 40 7 0 -5.335436 4.615523 -0.113368 41 1 0 -4.162040 2.542492 -0.235365 42 1 0 2.199868 -1.788395 -0.977866 43 6 0 3.301410 -0.622816 0.500612 44 1 0 3.080671 0.207230 1.179954 45 1 0 3.473034 -1.505075 1.130737 46 6 0 4.558979 -0.306074 -0.270927 47 6 0 5.118018 -1.428428 -1.097890 48 1 0 6.111108 -1.217690 -1.493598 49 1 0 5.189042 -2.340492 -0.495843 50 1 0 4.466537 -1.660113 -1.948023 51 6 0 5.101567 0.918096 -0.168889 52 1 0 4.621421 1.640739 0.488033 53 6 0 6.322726 1.419911 -0.851709 54 1 0 6.130499 2.363105 -1.364974 55 1 0 6.742383 0.714036 -1.565016 56 17 0 7.637019 1.787961 0.341193 57 1 0 -6.328213 4.613241 -0.322230 58 1 0 -5.233621 5.070954 0.787991 59 1 0 -4.899026 5.228404 -0.794105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553747 0.0742168 0.0667160 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.9116342462 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000021 0.000001 -0.000018 Rot= 1.000000 -0.000008 0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96454925 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11274254D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71864117D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696893 0.001016539 -0.000137778 2 6 0.000294850 0.000001649 0.001543207 3 6 -0.000139423 -0.000902649 -0.001008247 4 6 0.000689574 -0.000139522 -0.000008524 5 6 0.001014085 -0.000741794 0.000173089 6 6 0.000458777 -0.000239345 -0.000192045 7 1 0.000201732 0.000143653 -0.000224694 8 1 -0.000092254 0.000025535 0.000080795 9 1 -0.000039539 0.000012918 -0.000003535 10 1 0.000070693 0.000407011 -0.000466565 11 1 -0.000810148 0.000099045 0.000222132 12 1 -0.000380663 0.000053692 0.000099627 13 6 -0.000129733 0.000654016 0.000182046 14 1 -0.000492940 -0.000035830 0.000039950 15 1 0.000219715 -0.000590911 -0.000076406 16 1 -0.000047988 -0.000042950 0.000238525 17 6 0.000407056 0.000838019 -0.000961506 18 1 -0.000089697 -0.000327835 0.000715992 19 1 0.000242941 -0.000881366 -0.000269651 20 1 -0.000097844 0.000016175 -0.000011730 21 6 0.000192249 -0.000029432 -0.000921507 22 1 0.000061586 -0.000055565 -0.000104630 23 1 -0.000102783 0.000015540 0.000477385 24 1 0.000324263 0.000018129 0.000274424 25 6 -0.000061360 -0.000092534 0.000337362 26 1 0.000100584 0.000046792 -0.000163512 27 1 0.000042711 0.000217435 0.000010672 28 6 0.000133837 0.000417859 0.000491739 29 1 -0.000154767 -0.000298459 -0.000203090 30 1 0.000001803 0.000012148 -0.000013509 31 6 -0.000074304 0.000218564 0.000104160 32 1 -0.000001144 0.000017207 0.000017366 33 6 -0.000133679 0.000191336 0.000034830 34 6 -0.000512811 0.000504058 -0.000398362 35 1 0.000147974 -0.000018162 0.000086667 36 1 -0.000069518 -0.000015883 0.000040774 37 1 0.000019771 -0.000048585 0.000047740 38 6 -0.000203379 0.000291842 -0.000027518 39 1 0.000009792 0.000004049 -0.000000639 40 7 0.000204318 -0.000058667 0.000727731 41 1 0.000146696 -0.000065616 0.000106906 42 1 0.000021387 -0.000011473 0.000004384 43 6 -0.000108746 -0.000009289 -0.000095906 44 1 0.000005448 -0.000005561 0.000007955 45 1 0.000014553 0.000003601 0.000003418 46 6 -0.000099322 -0.000067662 -0.000113555 47 6 -0.000205978 -0.000088894 -0.000130752 48 1 0.000010609 0.000012906 0.000000438 49 1 0.000012529 -0.000004688 0.000012821 50 1 0.000005458 0.000009803 0.000008229 51 6 -0.000040317 -0.000087521 -0.000106697 52 1 0.000002823 0.000009422 0.000011771 53 6 0.000001799 -0.000156594 -0.000080629 54 1 0.000003696 0.000007777 0.000007472 55 1 0.000001038 0.000010676 0.000009284 56 17 -0.000252853 -0.000217527 -0.000067805 57 1 -0.000005749 0.000021311 -0.000008372 58 1 -0.000031213 -0.000093848 -0.000325037 59 1 0.000010697 0.000029455 0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543207 RMS 0.000321463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16278 NET REACTION COORDINATE UP TO THIS POINT = 20.01440 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560208 0.668288 0.634271 2 6 0 -2.981478 -0.807577 0.061762 3 6 0 -4.032528 -1.160786 -0.866030 4 6 0 -4.151143 -0.396250 -2.105784 5 6 0 -4.660538 1.019513 -1.643316 6 6 0 -3.743184 1.582327 -0.578489 7 1 0 -2.084717 -0.490494 -0.484972 8 1 0 -3.176717 -0.253759 -2.579309 9 1 0 -4.855889 -0.838598 -2.810771 10 1 0 -4.677702 1.650727 -2.535686 11 1 0 -5.693392 0.941574 -1.290439 12 1 0 -2.761353 1.801253 -1.015012 13 6 0 -2.470853 1.227802 1.547519 14 1 0 -1.499699 1.266514 1.050966 15 1 0 -2.752927 2.248328 1.820131 16 1 0 -2.377836 0.658612 2.473285 17 6 0 -4.852307 0.508201 1.431859 18 1 0 -4.744706 -0.203680 2.255264 19 1 0 -5.104050 1.472415 1.878256 20 1 0 -5.710743 0.202276 0.829456 21 6 0 -5.069749 -2.146529 -0.535920 22 1 0 -4.715331 -3.096256 -0.975546 23 1 0 -5.191784 -2.322751 0.532776 24 1 0 -6.021514 -1.926399 -1.023601 25 6 0 -2.626858 -1.857814 1.125779 26 1 0 -3.290215 -1.771657 1.991340 27 1 0 -2.818804 -2.850227 0.704941 28 6 0 -1.169736 -1.832184 1.625808 29 1 0 -0.990812 -0.936780 2.222250 30 1 0 -1.075041 -2.678052 2.319237 31 6 0 0.824171 -0.965530 0.468243 32 1 0 0.695363 -0.108887 1.132620 33 6 0 -0.086316 -1.948411 0.576349 34 6 0 -0.064511 -3.227620 -0.212381 35 1 0 -0.960110 -3.335997 -0.836652 36 1 0 0.797593 -3.298679 -0.874829 37 1 0 -0.045763 -4.094142 0.458191 38 6 0 2.057872 -0.882660 -0.378217 39 1 0 1.957820 -0.045648 -1.082262 40 7 0 -5.333428 4.614260 -0.109053 41 1 0 -4.161954 2.540748 -0.236115 42 1 0 2.196068 -1.783598 -0.980623 43 6 0 3.300419 -0.622956 0.499649 44 1 0 3.081608 0.206137 1.180818 45 1 0 3.471424 -1.506597 1.128022 46 6 0 4.557820 -0.306776 -0.272353 47 6 0 5.115901 -1.429369 -1.099604 48 1 0 6.108543 -1.218737 -1.496587 49 1 0 5.187612 -2.341263 -0.497323 50 1 0 4.463393 -1.661187 -1.948909 51 6 0 5.101147 0.917051 -0.170168 52 1 0 4.621611 1.639866 0.487056 53 6 0 6.322674 1.418257 -0.852757 54 1 0 6.130943 2.361136 -1.366800 55 1 0 6.742734 0.711815 -1.565238 56 17 0 7.636129 1.786934 0.340797 57 1 0 -6.326057 4.612211 -0.319068 58 1 0 -5.232560 5.070611 0.791392 59 1 0 -4.896778 5.227088 -0.789727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554079 0.0742458 0.0667540 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.0661088597 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000018 0.000037 -0.000006 Rot= 1.000000 -0.000027 0.000007 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96460654 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11308436D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71628591D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474487 -0.001243600 0.000323456 2 6 -0.000561284 -0.000123538 -0.001268781 3 6 0.001161999 0.000948287 0.001762654 4 6 0.000922897 -0.000115347 -0.000240965 5 6 -0.000126167 0.000310024 -0.000377240 6 6 -0.000238066 0.000505744 -0.000133157 7 1 -0.000304199 -0.000066300 0.000357045 8 1 0.000151651 0.000057105 -0.000194327 9 1 -0.000353229 -0.000233776 -0.000230221 10 1 -0.000023334 -0.000339917 0.000395282 11 1 0.000673554 -0.000058541 -0.000164686 12 1 0.000025393 0.000026962 -0.000048092 13 6 -0.000299257 -0.000491993 0.000110581 14 1 0.000299524 0.000034461 -0.000001625 15 1 -0.000214911 0.000621940 0.000119277 16 1 -0.000006721 0.000016771 -0.000102919 17 6 -0.000690018 -0.001151553 0.000344723 18 1 0.000095094 0.000421247 -0.000768690 19 1 -0.000095996 0.000762238 0.000205343 20 1 0.000144127 -0.000036287 0.000040702 21 6 0.000671048 -0.000952757 -0.000027309 22 1 -0.000308074 0.000228376 0.000104697 23 1 0.000056916 0.000091288 -0.000529595 24 1 -0.000202884 -0.000090542 -0.000031547 25 6 0.000048723 0.000273075 0.000211741 26 1 -0.000075858 -0.000017760 0.000210095 27 1 -0.000007412 -0.000117931 -0.000001831 28 6 -0.000067297 -0.000021076 0.000099855 29 1 0.000064175 0.000147331 0.000088109 30 1 -0.000003341 0.000019235 -0.000006384 31 6 -0.000090361 0.000230279 0.000183188 32 1 -0.000001836 -0.000042129 -0.000046928 33 6 -0.000146329 0.000256669 0.000153102 34 6 -0.000317420 0.000418260 -0.000160061 35 1 -0.000053013 -0.000016561 0.000010579 36 1 -0.000005866 -0.000011107 0.000005759 37 1 0.000000798 0.000043497 -0.000035419 38 6 -0.000182866 0.000324679 0.000002793 39 1 0.000012612 -0.000005431 -0.000016600 40 7 0.000086648 -0.000133872 0.000267917 41 1 0.000014454 0.000106186 -0.000178282 42 1 0.000010784 -0.000020295 -0.000007397 43 6 -0.000088796 -0.000012447 -0.000069458 44 1 -0.000002615 -0.000013007 -0.000014615 45 1 -0.000002561 0.000005165 -0.000003290 46 6 -0.000091497 -0.000049419 -0.000100006 47 6 -0.000182692 -0.000084549 -0.000138492 48 1 -0.000010756 0.000004586 0.000007060 49 1 0.000008343 0.000010768 -0.000005838 50 1 0.000010379 -0.000002271 0.000007891 51 6 -0.000038400 -0.000082223 -0.000094740 52 1 0.000002582 -0.000005830 -0.000001220 53 6 -0.000001875 -0.000145791 -0.000079216 54 1 -0.000001101 0.000004343 0.000006762 55 1 -0.000000181 0.000004996 -0.000003068 56 17 -0.000234012 -0.000212629 -0.000061636 57 1 0.000042661 -0.000018731 0.000038298 58 1 0.000001085 0.000052012 0.000112609 59 1 0.000050291 -0.000008312 -0.000025882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762654 RMS 0.000330777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15939 NET REACTION COORDINATE UP TO THIS POINT = 20.17379 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560060 0.664185 0.633777 2 6 0 -2.981317 -0.808248 0.063235 3 6 0 -4.029003 -1.157885 -0.861449 4 6 0 -4.143479 -0.397737 -2.106599 5 6 0 -4.655494 1.018650 -1.646899 6 6 0 -3.743064 1.583837 -0.578992 7 1 0 -2.083423 -0.489176 -0.477556 8 1 0 -3.167486 -0.255779 -2.578679 9 1 0 -4.847284 -0.844223 -2.811977 10 1 0 -4.670998 1.647750 -2.539704 11 1 0 -5.687642 0.937632 -1.297006 12 1 0 -2.760821 1.804966 -1.013192 13 6 0 -2.474461 1.228148 1.549829 14 1 0 -1.500053 1.270010 1.057740 15 1 0 -2.760994 2.249907 1.821030 16 1 0 -2.384077 0.659571 2.476081 17 6 0 -4.854943 0.504595 1.429103 18 1 0 -4.746329 -0.205837 2.249911 19 1 0 -5.107541 1.472251 1.872831 20 1 0 -5.710390 0.197004 0.824001 21 6 0 -5.064338 -2.150503 -0.539058 22 1 0 -4.705848 -3.096769 -0.978524 23 1 0 -5.189933 -2.328644 0.527131 24 1 0 -6.015953 -1.935913 -1.028843 25 6 0 -2.627435 -1.856556 1.129802 26 1 0 -3.289307 -1.767581 1.997371 27 1 0 -2.820193 -2.850392 0.712321 28 6 0 -1.169886 -1.830045 1.628427 29 1 0 -0.990688 -0.934387 2.224947 30 1 0 -1.073622 -2.675473 2.322012 31 6 0 0.823138 -0.962876 0.469966 32 1 0 0.696007 -0.107519 1.136149 33 6 0 -0.087870 -1.945244 0.577795 34 6 0 -0.069403 -3.222317 -0.214355 35 1 0 -0.964725 -3.324149 -0.840850 36 1 0 0.793499 -3.294809 -0.875561 37 1 0 -0.056720 -4.090885 0.453200 38 6 0 2.055533 -0.879219 -0.378311 39 1 0 1.955296 -0.039978 -1.079781 40 7 0 -5.331582 4.613765 -0.105694 41 1 0 -4.163010 2.542035 -0.238690 42 1 0 2.191535 -1.778514 -0.983690 43 6 0 3.299375 -0.623146 0.498750 44 1 0 3.082353 0.204928 1.181658 45 1 0 3.469288 -1.508382 1.125123 46 6 0 4.556687 -0.307572 -0.273584 47 6 0 5.113630 -1.430523 -1.101097 48 1 0 6.105340 -1.219943 -1.500390 49 1 0 5.186576 -2.342113 -0.498501 50 1 0 4.459454 -1.663102 -1.949019 51 6 0 5.100731 0.915929 -0.171462 52 1 0 4.621654 1.638952 0.485804 53 6 0 6.322630 1.416390 -0.853922 54 1 0 6.131359 2.358652 -1.369244 55 1 0 6.743115 0.709040 -1.565308 56 17 0 7.635228 1.786204 0.340269 57 1 0 -6.324156 4.610489 -0.315034 58 1 0 -5.230486 5.070862 0.794607 59 1 0 -4.894404 5.225280 -0.787154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555493 0.0742804 0.0667964 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.4466389350 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000010 -0.000006 -0.000061 Rot= 1.000000 -0.000009 0.000009 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96465191 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11285592D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71857716D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451922 0.001679046 0.000090068 2 6 0.000990192 0.000377059 0.001675956 3 6 -0.000589103 -0.001511668 -0.002700159 4 6 0.000534180 -0.000168509 0.000582298 5 6 0.000488827 -0.000310490 -0.000564887 6 6 0.000372026 -0.000994513 0.000109382 7 1 0.000309175 0.000013188 -0.000513164 8 1 -0.000239951 -0.000102585 0.000151792 9 1 0.000242796 0.000247195 0.000359648 10 1 -0.000114975 0.000118591 0.000000289 11 1 -0.000264690 0.000090113 0.000056691 12 1 0.000209798 -0.000083292 -0.000030951 13 6 -0.000220118 0.000324484 0.000176077 14 1 -0.000368023 -0.000094991 0.000135063 15 1 0.000062330 -0.000634001 -0.000207742 16 1 0.000120844 0.000054683 0.000067511 17 6 -0.000179654 0.001198322 -0.000759443 18 1 -0.000055811 -0.000539540 0.000782656 19 1 0.000098027 -0.000716919 -0.000211695 20 1 -0.000159976 -0.000028999 0.000020599 21 6 0.000711102 0.000629509 -0.000095498 22 1 0.000342438 -0.000456486 -0.000296542 23 1 -0.000107254 -0.000166911 0.000666408 24 1 -0.000237788 0.000337166 -0.000193212 25 6 -0.000228735 0.000121510 0.000814980 26 1 0.000166259 -0.000077521 -0.000387893 27 1 -0.000045524 0.000040741 -0.000026313 28 6 0.000002341 0.000228608 0.000246019 29 1 -0.000001836 0.000038547 -0.000027935 30 1 -0.000036220 -0.000067832 -0.000000987 31 6 -0.000064005 0.000221530 0.000141788 32 1 -0.000002520 0.000014998 -0.000003611 33 6 -0.000098685 0.000206346 0.000056183 34 6 -0.000621938 0.000584428 -0.000421707 35 1 0.000157463 -0.000044286 0.000093500 36 1 0.000011943 -0.000055744 0.000021924 37 1 0.000078837 -0.000090511 0.000074934 38 6 -0.000235770 0.000394750 -0.000023661 39 1 0.000018526 -0.000043704 0.000007144 40 7 0.000297860 -0.000151774 0.000592513 41 1 -0.000217371 -0.000007285 0.000279234 42 1 0.000039598 -0.000026035 0.000024250 43 6 -0.000088037 -0.000060858 -0.000096821 44 1 -0.000000771 0.000002154 0.000004710 45 1 0.000022590 0.000011764 0.000025414 46 6 -0.000088775 -0.000073951 -0.000124433 47 6 -0.000236008 -0.000102890 -0.000205609 48 1 0.000001189 0.000005376 0.000023175 49 1 0.000025444 0.000020922 0.000006349 50 1 0.000038583 0.000018142 0.000042614 51 6 -0.000026237 -0.000100748 -0.000102627 52 1 -0.000004083 0.000015630 0.000017751 53 6 0.000019201 -0.000178378 -0.000087034 54 1 -0.000002554 0.000019986 0.000016439 55 1 -0.000003837 0.000024669 0.000015519 56 17 -0.000248234 -0.000212336 -0.000086604 57 1 -0.000056660 0.000054496 -0.000075802 58 1 -0.000001178 -0.000026855 -0.000105952 59 1 -0.000063327 0.000035656 -0.000028592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700159 RMS 0.000410918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15935 NET REACTION COORDINATE UP TO THIS POINT = 20.33315 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.562414 0.668044 0.635940 2 6 0 -2.979266 -0.807073 0.065800 3 6 0 -4.023947 -1.163654 -0.867103 4 6 0 -4.137434 -0.399656 -2.106799 5 6 0 -4.651841 1.016025 -1.648298 6 6 0 -3.741303 1.581460 -0.578642 7 1 0 -2.080117 -0.488999 -0.475930 8 1 0 -3.161045 -0.256957 -2.577296 9 1 0 -4.839293 -0.845012 -2.813885 10 1 0 -4.667078 1.645162 -2.540691 11 1 0 -5.684541 0.934202 -1.300359 12 1 0 -2.757360 1.802396 -1.010232 13 6 0 -2.477635 1.228886 1.552656 14 1 0 -1.504333 1.271045 1.061052 15 1 0 -2.766239 2.249608 1.823198 16 1 0 -2.386041 0.660230 2.478623 17 6 0 -4.859122 0.506497 1.427006 18 1 0 -4.754236 -0.205303 2.250077 19 1 0 -5.116027 1.471322 1.870034 20 1 0 -5.712422 0.196918 0.819154 21 6 0 -5.059190 -2.152764 -0.542159 22 1 0 -4.693151 -3.102319 -0.975005 23 1 0 -5.191446 -2.326777 0.525391 24 1 0 -6.008391 -1.941167 -1.042150 25 6 0 -2.627546 -1.854488 1.133948 26 1 0 -3.289636 -1.764198 1.999912 27 1 0 -2.821376 -2.848906 0.718339 28 6 0 -1.169762 -1.828287 1.631395 29 1 0 -0.989612 -0.932351 2.227752 30 1 0 -1.072807 -2.674185 2.324505 31 6 0 0.822212 -0.960666 0.471545 32 1 0 0.696631 -0.106656 1.139808 33 6 0 -0.089251 -1.942713 0.578836 34 6 0 -0.073737 -3.217656 -0.216708 35 1 0 -0.968075 -3.314385 -0.845083 36 1 0 0.790112 -3.291456 -0.876525 37 1 0 -0.065075 -4.088389 0.448512 38 6 0 2.053386 -0.875867 -0.378276 39 1 0 1.952983 -0.034499 -1.077098 40 7 0 -5.330129 4.612096 -0.101667 41 1 0 -4.164808 2.539425 -0.238433 42 1 0 2.187739 -1.773583 -0.986357 43 6 0 3.298558 -0.623404 0.497953 44 1 0 3.083467 0.203694 1.182691 45 1 0 3.467760 -1.510028 1.122569 46 6 0 4.555659 -0.308296 -0.274939 47 6 0 5.111524 -1.431438 -1.102885 48 1 0 6.102216 -1.220647 -1.504577 49 1 0 5.186374 -2.342506 -0.499703 50 1 0 4.455564 -1.665041 -1.949077 51 6 0 5.100446 0.914856 -0.172589 52 1 0 4.621917 1.638003 0.484977 53 6 0 6.322652 1.414758 -0.854905 54 1 0 6.131758 2.356617 -1.371127 55 1 0 6.743498 0.706769 -1.565413 56 17 0 7.634491 1.785280 0.339836 57 1 0 -6.322636 4.609996 -0.311799 58 1 0 -5.229379 5.070300 0.797800 59 1 0 -4.892238 5.222701 -0.783506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556474 0.0743053 0.0668333 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.5891870970 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000031 0.000002 -0.000010 Rot= 1.000000 -0.000017 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96471020 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11352431D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71813510D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162872 -0.001318619 -0.000338750 2 6 -0.000576795 -0.000348513 -0.000619095 3 6 0.001147982 0.001069734 0.002299298 4 6 0.000630836 -0.000274744 -0.001156584 5 6 0.000740330 -0.000457191 0.000152532 6 6 -0.000234653 0.000727944 -0.000113221 7 1 -0.000200151 0.000024289 0.000251032 8 1 -0.000107649 0.000080549 0.000000778 9 1 -0.000015482 0.000116178 -0.000101020 10 1 0.000052786 0.000154544 -0.000192489 11 1 -0.000246449 0.000011365 0.000132515 12 1 -0.000189224 0.000028129 0.000059232 13 6 -0.000792356 0.000608981 0.000494936 14 1 0.000313592 0.000069657 -0.000222321 15 1 0.000280614 -0.000169173 0.000119839 16 1 -0.000115532 -0.000010674 0.000085438 17 6 -0.000338222 -0.000954971 -0.000186625 18 1 0.000081019 0.000363471 -0.000354197 19 1 -0.000018491 0.000444969 0.000194750 20 1 0.000096430 0.000067503 0.000063784 21 6 -0.000153368 -0.001324701 -0.001252760 22 1 -0.000559990 0.000596697 0.000341192 23 1 0.000134082 0.000159566 -0.000311224 24 1 0.000741015 -0.000266266 0.000566119 25 6 0.000119949 0.000174426 0.000026491 26 1 -0.000136577 0.000089785 0.000224457 27 1 0.000019428 0.000029579 -0.000089173 28 6 0.000097432 0.000218341 0.000371458 29 1 -0.000046133 -0.000147387 -0.000084502 30 1 0.000025650 0.000025762 -0.000023939 31 6 -0.000097745 0.000195510 0.000182517 32 1 0.000001281 -0.000005692 -0.000018982 33 6 -0.000140141 0.000279397 0.000163682 34 6 -0.000480007 0.000444961 -0.000221500 35 1 0.000037514 -0.000084581 0.000030380 36 1 0.000025204 -0.000029632 0.000010169 37 1 0.000049326 0.000047108 -0.000026691 38 6 -0.000212594 0.000371863 0.000003878 39 1 0.000025639 -0.000036294 -0.000020889 40 7 0.000157496 -0.000198919 0.000323349 41 1 0.000251383 -0.000230020 -0.000277902 42 1 0.000033967 -0.000031720 0.000017614 43 6 -0.000078437 -0.000046682 -0.000077958 44 1 -0.000002587 -0.000004277 -0.000011510 45 1 0.000016341 0.000012972 0.000011475 46 6 -0.000090537 -0.000064783 -0.000111373 47 6 -0.000214605 -0.000106068 -0.000169531 48 1 -0.000002254 0.000013536 0.000019061 49 1 0.000019894 0.000021273 -0.000002615 50 1 0.000028590 0.000009982 0.000015701 51 6 -0.000030737 -0.000099525 -0.000101080 52 1 0.000002593 0.000002789 0.000011579 53 6 0.000009354 -0.000175803 -0.000086454 54 1 0.000000597 0.000019426 0.000024824 55 1 -0.000001454 0.000021904 0.000002743 56 17 -0.000238067 -0.000204235 -0.000088017 57 1 -0.000007644 0.000013291 -0.000044097 58 1 0.000039830 0.000057685 0.000141441 59 1 -0.000015147 0.000017303 -0.000037765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299298 RMS 0.000370157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15655 NET REACTION COORDINATE UP TO THIS POINT = 20.48969 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.563232 0.664884 0.634942 2 6 0 -2.978459 -0.806866 0.068138 3 6 0 -4.020094 -1.161978 -0.863850 4 6 0 -4.130304 -0.401462 -2.108790 5 6 0 -4.647393 1.013591 -1.651454 6 6 0 -3.740704 1.580760 -0.579791 7 1 0 -2.078347 -0.487586 -0.470330 8 1 0 -3.152239 -0.256446 -2.574289 9 1 0 -4.827888 -0.847291 -2.818904 10 1 0 -4.659187 1.643194 -2.544658 11 1 0 -5.682352 0.932270 -1.306916 12 1 0 -2.755723 1.801952 -1.008542 13 6 0 -2.483597 1.230675 1.557341 14 1 0 -1.507399 1.274511 1.068659 15 1 0 -2.769791 2.249535 1.829350 16 1 0 -2.396392 0.661077 2.483655 17 6 0 -4.862390 0.504818 1.423801 18 1 0 -4.758305 -0.203594 2.248717 19 1 0 -5.120414 1.472300 1.864040 20 1 0 -5.714369 0.194065 0.815076 21 6 0 -5.054174 -2.156446 -0.545526 22 1 0 -4.689225 -3.103317 -0.976431 23 1 0 -5.187519 -2.329701 0.521418 24 1 0 -5.999933 -1.945427 -1.043720 25 6 0 -2.627609 -1.852965 1.137665 26 1 0 -3.289272 -1.759461 2.004415 27 1 0 -2.822683 -2.847649 0.723510 28 6 0 -1.169435 -1.826821 1.634299 29 1 0 -0.989595 -0.931520 2.231085 30 1 0 -1.070977 -2.673166 2.326597 31 6 0 0.821263 -0.958038 0.473448 32 1 0 0.697641 -0.105531 1.144198 33 6 0 -0.090714 -1.939656 0.580013 34 6 0 -0.077856 -3.212559 -0.218885 35 1 0 -0.971038 -3.305362 -0.849205 36 1 0 0.786865 -3.287202 -0.877304 37 1 0 -0.072770 -4.084931 0.443986 38 6 0 2.051200 -0.872389 -0.378095 39 1 0 1.950922 -0.029091 -1.074642 40 7 0 -5.327782 4.611288 -0.098108 41 1 0 -4.165045 2.537208 -0.242245 42 1 0 2.183740 -1.768746 -0.988611 43 6 0 3.297817 -0.623709 0.497148 44 1 0 3.084927 0.202380 1.183796 45 1 0 3.466341 -1.511820 1.119832 46 6 0 4.554599 -0.309191 -0.276464 47 6 0 5.109359 -1.432431 -1.104968 48 1 0 6.098381 -1.220505 -1.510279 49 1 0 5.187619 -2.342739 -0.501028 50 1 0 4.450980 -1.667881 -1.948817 51 6 0 5.100223 0.913549 -0.173848 52 1 0 4.622528 1.636610 0.484443 53 6 0 6.322598 1.413166 -0.856045 54 1 0 6.131833 2.354911 -1.372516 55 1 0 6.743870 0.705049 -1.566148 56 17 0 7.633659 1.784423 0.339247 57 1 0 -6.320463 4.611529 -0.308332 58 1 0 -5.225478 5.067784 0.802759 59 1 0 -4.889699 5.222392 -0.779374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557516 0.0743332 0.0668731 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.8939208084 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000040 0.000069 0.000023 Rot= 1.000000 -0.000022 0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96476436 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11328860D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71764768D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378782 0.001064665 0.000621281 2 6 0.000472623 0.000262484 0.000834478 3 6 -0.000067603 -0.000825194 -0.001623996 4 6 0.000888297 0.000015529 0.000940651 5 6 0.000071416 0.000065613 -0.000619408 6 6 0.000372108 -0.000798039 -0.000088545 7 1 0.000023782 0.000036092 -0.000101096 8 1 0.000088784 -0.000033123 -0.000079813 9 1 -0.000283078 -0.000223086 -0.000039376 10 1 -0.000095738 -0.000146608 0.000239692 11 1 0.000386757 0.000006571 -0.000080563 12 1 -0.000096074 0.000039783 -0.000041469 13 6 0.000505614 -0.001267186 -0.000293391 14 1 -0.000332906 -0.000189649 0.000292237 15 1 -0.000668729 0.000913572 0.000002653 16 1 0.000180259 0.000010535 -0.000178100 17 6 -0.000313936 0.000297694 -0.000329853 18 1 0.000019747 -0.000071556 0.000039471 19 1 0.000215365 -0.000438300 -0.000226599 20 1 -0.000037691 -0.000054735 0.000023596 21 6 0.001506621 0.000651309 0.001014451 22 1 0.000416703 -0.000863795 -0.000494198 23 1 -0.000091216 -0.000072385 0.000120798 24 1 -0.001469412 0.000356753 -0.000683663 25 6 -0.000138026 0.000135934 0.000527351 26 1 0.000080806 -0.000077785 -0.000137171 27 1 0.000005230 -0.000012021 -0.000015193 28 6 -0.000049975 0.000116326 0.000188797 29 1 0.000015612 0.000083784 0.000015372 30 1 -0.000043761 -0.000008305 -0.000038365 31 6 -0.000054096 0.000272051 0.000215832 32 1 -0.000004222 -0.000067985 -0.000080260 33 6 -0.000106232 0.000263747 0.000115848 34 6 -0.000369172 0.000484335 -0.000164673 35 1 -0.000083693 -0.000056220 -0.000010915 36 1 0.000086737 -0.000030186 -0.000032392 37 1 0.000050578 -0.000023280 0.000029311 38 6 -0.000199223 0.000360465 0.000014193 39 1 0.000015896 -0.000054306 -0.000003423 40 7 0.000047697 0.000005960 0.000624102 41 1 -0.000142903 0.000583972 0.000307487 42 1 0.000019509 -0.000019017 0.000017388 43 6 -0.000061718 -0.000054537 -0.000061961 44 1 -0.000010657 -0.000005704 -0.000018348 45 1 0.000003483 0.000011592 0.000011704 46 6 -0.000078997 -0.000061232 -0.000115671 47 6 -0.000194903 -0.000091391 -0.000219485 48 1 -0.000027154 -0.000004849 0.000035912 49 1 0.000010530 0.000029631 -0.000011060 50 1 0.000043670 0.000008997 0.000044560 51 6 -0.000022778 -0.000098988 -0.000078976 52 1 -0.000002425 0.000003116 -0.000003380 53 6 -0.000004634 -0.000129732 -0.000073351 54 1 -0.000003840 0.000015292 0.000004124 55 1 -0.000001114 0.000011453 0.000001796 56 17 -0.000214765 -0.000216845 -0.000084528 57 1 0.000112246 -0.000009594 0.000114760 58 1 -0.000068805 -0.000153410 -0.000386741 59 1 0.000078189 0.000051789 0.000018118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623996 RMS 0.000365185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15701 NET REACTION COORDINATE UP TO THIS POINT = 20.64671 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.565441 0.666979 0.636126 2 6 0 -2.978075 -0.805653 0.072250 3 6 0 -4.015849 -1.164375 -0.865596 4 6 0 -4.122257 -0.402896 -2.108587 5 6 0 -4.642815 1.011830 -1.653992 6 6 0 -3.740474 1.580957 -0.579601 7 1 0 -2.076773 -0.485242 -0.463659 8 1 0 -3.142644 -0.257916 -2.571911 9 1 0 -4.817895 -0.850542 -2.820682 10 1 0 -4.654613 1.639983 -2.547129 11 1 0 -5.676750 0.927036 -1.311519 12 1 0 -2.755563 1.804989 -1.006074 13 6 0 -2.486133 1.230294 1.557864 14 1 0 -1.510790 1.275672 1.071526 15 1 0 -2.782197 2.251817 1.827057 16 1 0 -2.397531 0.662028 2.484181 17 6 0 -4.865290 0.502895 1.420031 18 1 0 -4.761912 -0.205392 2.245184 19 1 0 -5.126606 1.467985 1.859719 20 1 0 -5.714977 0.189556 0.808995 21 6 0 -5.048887 -2.159537 -0.548561 22 1 0 -4.673419 -3.109188 -0.974656 23 1 0 -5.187840 -2.330761 0.517903 24 1 0 -5.997055 -1.957389 -1.057193 25 6 0 -2.628087 -1.851544 1.142071 26 1 0 -3.288809 -1.757677 2.009072 27 1 0 -2.823408 -2.846244 0.728518 28 6 0 -1.169539 -1.825110 1.637310 29 1 0 -0.989636 -0.929988 2.234544 30 1 0 -1.069710 -2.672024 2.328736 31 6 0 0.820167 -0.955324 0.475349 32 1 0 0.697956 -0.104195 1.147725 33 6 0 -0.092350 -1.936493 0.581327 34 6 0 -0.082071 -3.207375 -0.220675 35 1 0 -0.976051 -3.296948 -0.851193 36 1 0 0.782715 -3.282085 -0.879569 37 1 0 -0.078731 -4.081173 0.440510 38 6 0 2.048884 -0.869041 -0.377853 39 1 0 1.948688 -0.024161 -1.072484 40 7 0 -5.325615 4.610291 -0.093839 41 1 0 -4.165996 2.539726 -0.242255 42 1 0 2.179478 -1.764240 -0.990527 43 6 0 3.296857 -0.623920 0.496347 44 1 0 3.085956 0.201394 1.184467 45 1 0 3.464439 -1.513312 1.117400 46 6 0 4.553394 -0.310095 -0.277950 47 6 0 5.106999 -1.433496 -1.106959 48 1 0 6.094051 -1.220420 -1.516362 49 1 0 5.189169 -2.342809 -0.502017 50 1 0 4.445877 -1.671429 -1.947931 51 6 0 5.099839 0.912242 -0.175099 52 1 0 4.622740 1.635315 0.483562 53 6 0 6.322382 1.411590 -0.857171 54 1 0 6.131780 2.353110 -1.374137 55 1 0 6.744081 0.703226 -1.566803 56 17 0 7.632720 1.783431 0.338742 57 1 0 -6.318023 4.609845 -0.303003 58 1 0 -5.222763 5.067268 0.806061 59 1 0 -4.887075 5.220767 -0.775463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558896 0.0743676 0.0669148 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.2047929768 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000007 -0.000048 -0.000058 Rot= 1.000000 -0.000015 0.000008 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96480938 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11380792D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71938521D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262047 -0.000791284 -0.000376370 2 6 -0.000157827 -0.000241815 -0.000482054 3 6 0.000600472 -0.000038799 0.000508082 4 6 0.000648867 -0.000196590 -0.000489948 5 6 0.000679921 -0.000358872 -0.000071984 6 6 -0.000164973 0.000730328 0.000145646 7 1 0.000011633 -0.000042194 -0.000109085 8 1 -0.000173124 0.000002439 0.000055241 9 1 0.000054515 0.000143653 0.000117184 10 1 -0.000020644 0.000197715 -0.000179650 11 1 -0.000503633 0.000051446 0.000117960 12 1 0.000223471 -0.000109992 -0.000049485 13 6 -0.001783640 0.002141721 0.000966906 14 1 0.000489226 0.000168605 -0.000386570 15 1 0.000971374 -0.001558720 -0.000144865 16 1 -0.000110821 -0.000052007 0.000212018 17 6 -0.000596369 -0.000326284 -0.000132271 18 1 0.000056144 -0.000092650 0.000013363 19 1 -0.000159390 0.000493186 0.000201775 20 1 0.000145364 0.000066666 0.000058331 21 6 -0.000445429 -0.001152830 -0.001873710 22 1 -0.000523447 0.001044467 0.000437570 23 1 -0.000089548 0.000012684 0.000171531 24 1 0.001607212 -0.000133588 0.000950324 25 6 -0.000017599 0.000335187 0.000433306 26 1 -0.000074130 -0.000049083 0.000029012 27 1 -0.000022295 -0.000091402 -0.000045103 28 6 -0.000017416 0.000098029 0.000233943 29 1 0.000041985 0.000021563 0.000002094 30 1 -0.000029215 0.000017320 -0.000022997 31 6 -0.000075496 0.000177028 0.000108541 32 1 0.000007737 0.000049794 0.000025703 33 6 -0.000111877 0.000312727 0.000111141 34 6 -0.000420095 0.000377294 -0.000333082 35 1 0.000179272 -0.000035117 0.000146683 36 1 -0.000117755 -0.000040651 0.000101427 37 1 0.000065859 -0.000003170 -0.000063647 38 6 -0.000204249 0.000316576 -0.000009505 39 1 0.000011376 -0.000047114 0.000011846 40 7 0.000502546 -0.000141990 0.000363230 41 1 0.000092332 -0.000741090 -0.000238000 42 1 0.000021328 -0.000008501 0.000024328 43 6 -0.000052435 -0.000047063 -0.000078965 44 1 -0.000007893 0.000009277 0.000008862 45 1 0.000016606 0.000002304 0.000022494 46 6 -0.000078566 -0.000068522 -0.000123875 47 6 -0.000194383 -0.000099186 -0.000201579 48 1 -0.000011153 -0.000004035 0.000029974 49 1 0.000007185 0.000029367 -0.000005767 50 1 0.000036780 0.000020927 0.000036938 51 6 -0.000018131 -0.000098568 -0.000097299 52 1 -0.000009754 0.000016993 0.000014217 53 6 0.000003668 -0.000126961 -0.000081409 54 1 -0.000000218 0.000014914 0.000011716 55 1 -0.000006411 0.000014194 0.000017215 56 17 -0.000212413 -0.000219197 -0.000102593 57 1 -0.000246345 0.000032964 -0.000077989 58 1 -0.000009837 0.000029136 0.000103236 59 1 -0.000070414 -0.000011231 -0.000014038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141721 RMS 0.000413695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 20.80458 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.566430 0.666202 0.636716 2 6 0 -2.975731 -0.807750 0.071537 3 6 0 -4.010945 -1.167011 -0.867147 4 6 0 -4.115765 -0.404877 -2.109646 5 6 0 -4.638321 1.009623 -1.656338 6 6 0 -3.738836 1.580117 -0.579917 7 1 0 -2.073628 -0.486584 -0.462363 8 1 0 -3.135599 -0.258930 -2.571041 9 1 0 -4.810033 -0.852666 -2.822791 10 1 0 -4.647289 1.638164 -2.550185 11 1 0 -5.674860 0.925736 -1.317432 12 1 0 -2.752035 1.803334 -1.003765 13 6 0 -2.492423 1.233714 1.563445 14 1 0 -1.513762 1.280283 1.079326 15 1 0 -2.782829 2.251398 1.834066 16 1 0 -2.407251 0.663977 2.489965 17 6 0 -4.869604 0.503070 1.418199 18 1 0 -4.767604 -0.204448 2.243802 19 1 0 -5.133156 1.470878 1.854404 20 1 0 -5.716314 0.187911 0.804511 21 6 0 -5.043863 -2.162503 -0.552602 22 1 0 -4.670388 -3.109093 -0.977488 23 1 0 -5.186762 -2.333780 0.513932 24 1 0 -5.986482 -1.957212 -1.059651 25 6 0 -2.628292 -1.849925 1.145838 26 1 0 -3.289628 -1.752835 2.012203 27 1 0 -2.824572 -2.846531 0.736429 28 6 0 -1.169742 -1.822867 1.640326 29 1 0 -0.989121 -0.927529 2.237563 30 1 0 -1.069183 -2.669853 2.331454 31 6 0 0.819157 -0.952558 0.477211 32 1 0 0.698712 -0.102451 1.151459 33 6 0 -0.093907 -1.933299 0.582823 34 6 0 -0.085901 -3.202461 -0.222060 35 1 0 -0.979960 -3.289621 -0.852274 36 1 0 0.778428 -3.276708 -0.881182 37 1 0 -0.082852 -4.077876 0.436910 38 6 0 2.046753 -0.865847 -0.377528 39 1 0 1.946618 -0.019375 -1.070116 40 7 0 -5.323802 4.608964 -0.089697 41 1 0 -4.167605 2.535626 -0.244031 42 1 0 2.175428 -1.759901 -0.992236 43 6 0 3.296171 -0.624169 0.495616 44 1 0 3.087267 0.200335 1.185376 45 1 0 3.463039 -1.514815 1.115101 46 6 0 4.552382 -0.310928 -0.279488 47 6 0 5.104748 -1.434501 -1.109038 48 1 0 6.089676 -1.220260 -1.522940 49 1 0 5.191080 -2.342681 -0.502961 50 1 0 4.440515 -1.674974 -1.946831 51 6 0 5.099577 0.911047 -0.176367 52 1 0 4.623032 1.634066 0.482805 53 6 0 6.322263 1.410163 -0.858335 54 1 0 6.131794 2.351545 -1.375625 55 1 0 6.744190 0.701546 -1.567535 56 17 0 7.632058 1.782376 0.338001 57 1 0 -6.316515 4.611071 -0.299551 58 1 0 -5.220820 5.065344 0.810563 59 1 0 -4.884038 5.219098 -0.770789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559363 0.0743921 0.0669521 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.3225730834 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000010 0.000085 0.000051 Rot= 1.000000 -0.000016 0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96486987 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11362378D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71946823D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315899 0.000294140 -0.000139590 2 6 -0.000098873 0.000444624 0.000975079 3 6 0.000548676 0.000272886 0.000545418 4 6 0.000452443 -0.000155812 -0.000537105 5 6 0.000158946 0.000006983 -0.000308918 6 6 0.000199114 -0.000799612 -0.000197308 7 1 0.000083516 0.000092589 0.000002077 8 1 -0.000084715 0.000015109 -0.000025098 9 1 0.000053363 0.000108508 -0.000002767 10 1 -0.000029003 -0.000127746 0.000179623 11 1 0.000348029 0.000007610 -0.000039424 12 1 -0.000188093 0.000051867 0.000060847 13 6 0.000854003 -0.001542062 -0.000247758 14 1 -0.000530460 -0.000172556 0.000307166 15 1 -0.000656800 0.001125132 0.000124090 16 1 0.000129524 0.000044315 -0.000181211 17 6 -0.000096408 0.000265814 -0.000665227 18 1 -0.000006362 -0.000038469 0.000261255 19 1 0.000170016 -0.000511759 -0.000100980 20 1 -0.000091294 0.000009073 0.000009025 21 6 0.000984990 0.000044107 0.000794907 22 1 0.000203003 -0.000904401 -0.000387208 23 1 0.000187713 0.000079328 -0.000158925 24 1 -0.001291448 0.000275795 -0.000649134 25 6 -0.000064602 -0.000067890 0.000125756 26 1 0.000023177 0.000067968 -0.000069656 27 1 0.000036609 0.000101073 -0.000039753 28 6 0.000089839 0.000241107 0.000345838 29 1 -0.000060581 -0.000096380 -0.000098467 30 1 0.000034082 -0.000005314 0.000004059 31 6 -0.000089535 0.000225578 0.000190877 32 1 -0.000000433 -0.000036326 -0.000043363 33 6 -0.000114737 0.000267699 0.000119512 34 6 -0.000294086 0.000411850 -0.000108826 35 1 0.000006657 -0.000040307 0.000051076 36 1 0.000008742 -0.000040634 -0.000033963 37 1 0.000021397 -0.000009364 -0.000017372 38 6 -0.000190295 0.000284184 0.000032420 39 1 0.000017295 -0.000019070 -0.000013732 40 7 0.000059070 -0.000143633 0.000320399 41 1 -0.000064062 0.000489836 0.000118014 42 1 0.000024779 -0.000013758 0.000009212 43 6 -0.000067812 -0.000038016 -0.000055483 44 1 -0.000001942 -0.000007454 -0.000009551 45 1 0.000013747 0.000009593 0.000004844 46 6 -0.000085309 -0.000058726 -0.000112206 47 6 -0.000193140 -0.000087281 -0.000201311 48 1 -0.000019898 -0.000005877 0.000035051 49 1 0.000005105 0.000021613 -0.000009596 50 1 0.000050125 0.000021534 0.000037718 51 6 -0.000028922 -0.000088827 -0.000085249 52 1 0.000002852 0.000007202 0.000004228 53 6 -0.000016520 -0.000109814 -0.000074452 54 1 0.000006462 0.000009424 0.000009546 55 1 0.000003849 0.000007047 0.000003020 56 17 -0.000202371 -0.000220513 -0.000105869 57 1 0.000103205 -0.000000093 0.000010006 58 1 0.000013335 0.000016472 0.000058010 59 1 -0.000010064 0.000021636 -0.000019572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542062 RMS 0.000302922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15638 NET REACTION COORDINATE UP TO THIS POINT = 20.96097 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.567848 0.664230 0.635502 2 6 0 -2.975947 -0.802357 0.078633 3 6 0 -4.006923 -1.165394 -0.864997 4 6 0 -4.108625 -0.406487 -2.111604 5 6 0 -4.634287 1.007553 -1.659733 6 6 0 -3.737944 1.577944 -0.581155 7 1 0 -2.071609 -0.482576 -0.454204 8 1 0 -3.127209 -0.259156 -2.569568 9 1 0 -4.799243 -0.855595 -2.826771 10 1 0 -4.642793 1.635528 -2.553118 11 1 0 -5.670129 0.921327 -1.322542 12 1 0 -2.750507 1.802345 -1.002294 13 6 0 -2.495657 1.231468 1.564859 14 1 0 -1.518226 1.279713 1.083034 15 1 0 -2.792955 2.250291 1.835377 16 1 0 -2.410896 0.662089 2.491138 17 6 0 -4.873187 0.501913 1.413458 18 1 0 -4.774841 -0.204933 2.241847 19 1 0 -5.138625 1.467275 1.849511 20 1 0 -5.719255 0.186515 0.798424 21 6 0 -5.038849 -2.164725 -0.555340 22 1 0 -4.658608 -3.112523 -0.977431 23 1 0 -5.184498 -2.334585 0.510364 24 1 0 -5.981976 -1.964316 -1.069561 25 6 0 -2.628448 -1.847987 1.149782 26 1 0 -3.289083 -1.751287 2.016252 27 1 0 -2.824721 -2.843264 0.738511 28 6 0 -1.169375 -1.821685 1.643481 29 1 0 -0.988707 -0.926994 2.241166 30 1 0 -1.067299 -2.669232 2.333671 31 6 0 0.818098 -0.949964 0.479113 32 1 0 0.699293 -0.101238 1.155366 33 6 0 -0.095222 -1.930397 0.584170 34 6 0 -0.089084 -3.197680 -0.223581 35 1 0 -0.984400 -3.283128 -0.852351 36 1 0 0.773943 -3.270787 -0.884872 37 1 0 -0.085027 -4.074728 0.433189 38 6 0 2.044488 -0.862484 -0.377188 39 1 0 1.944428 -0.014012 -1.067337 40 7 0 -5.321797 4.607472 -0.085592 41 1 0 -4.167701 2.534647 -0.246384 42 1 0 2.171267 -1.755014 -0.994421 43 6 0 3.295414 -0.624558 0.494863 44 1 0 3.088717 0.198869 1.186582 45 1 0 3.461759 -1.516707 1.112335 46 6 0 4.551214 -0.311731 -0.281094 47 6 0 5.102378 -1.435370 -1.111336 48 1 0 6.085324 -1.220125 -1.529255 49 1 0 5.192389 -2.342701 -0.504566 50 1 0 4.435467 -1.677869 -1.946324 51 6 0 5.099177 0.909863 -0.177637 52 1 0 4.623370 1.632797 0.482157 53 6 0 6.322040 1.408735 -0.859454 54 1 0 6.131894 2.349963 -1.377139 55 1 0 6.744339 0.699855 -1.568200 56 17 0 7.631136 1.781338 0.337511 57 1 0 -6.314595 4.611203 -0.294183 58 1 0 -5.216515 5.061109 0.816311 59 1 0 -4.882597 5.218943 -0.765841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561857 0.0744222 0.0669959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.7969679277 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000018 -0.000046 -0.000045 Rot= 1.000000 -0.000032 0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96491731 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11411009D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71705987D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237349 0.000363643 0.000906882 2 6 0.000362031 -0.000767386 -0.000948468 3 6 0.000124232 -0.000501298 -0.001082695 4 6 0.000804829 -0.000180435 0.000792945 5 6 0.000632697 -0.000487608 -0.000211960 6 6 0.000012025 0.000507244 0.000045560 7 1 -0.000332426 -0.000102340 0.000102856 8 1 0.000039677 -0.000001604 0.000010865 9 1 -0.000172063 -0.000131052 0.000000568 10 1 0.000003257 0.000173420 -0.000167962 11 1 -0.000312776 0.000035605 0.000101527 12 1 -0.000013825 0.000000531 -0.000045638 13 6 -0.001448214 0.000947760 0.000639752 14 1 0.000612874 0.000083098 -0.000280102 15 1 0.000355733 -0.000504321 -0.000144256 16 1 0.000004383 -0.000126226 0.000025050 17 6 -0.000311352 -0.001049516 0.000022576 18 1 0.000082717 0.000282797 -0.000544244 19 1 -0.000016968 0.000659308 0.000151738 20 1 0.000129524 0.000003089 0.000034730 21 6 0.000542872 -0.000214363 -0.000757485 22 1 -0.000181564 0.000362818 0.000081329 23 1 -0.000153247 -0.000077711 0.000245648 24 1 0.000403742 0.000015855 0.000348006 25 6 0.000044029 0.000451950 0.000507870 26 1 -0.000106449 -0.000062827 0.000176039 27 1 -0.000057908 -0.000111951 -0.000132411 28 6 -0.000028962 0.000166288 0.000153365 29 1 0.000009197 0.000050974 0.000015970 30 1 -0.000050134 -0.000035786 -0.000027145 31 6 -0.000016895 0.000279898 0.000195198 32 1 -0.000003279 -0.000023593 -0.000043853 33 6 -0.000108502 0.000215426 0.000141739 34 6 -0.000231756 0.000356015 -0.000238607 35 1 0.000023478 -0.000041018 0.000071239 36 1 -0.000087849 -0.000018165 0.000066772 37 1 0.000018777 -0.000009590 -0.000003616 38 6 -0.000161999 0.000336285 0.000040953 39 1 0.000019497 -0.000025548 -0.000014505 40 7 0.000258309 0.000002751 0.000623226 41 1 0.000154856 -0.000153262 -0.000029823 42 1 0.000024705 -0.000033852 -0.000002589 43 6 -0.000055884 -0.000048522 -0.000046557 44 1 -0.000010313 -0.000013496 -0.000017399 45 1 -0.000001313 0.000012955 0.000002595 46 6 -0.000073947 -0.000056602 -0.000111266 47 6 -0.000205717 -0.000064712 -0.000185638 48 1 0.000015659 0.000007625 0.000030811 49 1 0.000001574 0.000006261 0.000008042 50 1 0.000025221 0.000014539 0.000007930 51 6 -0.000024195 -0.000085223 -0.000086282 52 1 -0.000004248 0.000007301 0.000004717 53 6 -0.000003147 -0.000116492 -0.000080604 54 1 -0.000001702 0.000011002 0.000009262 55 1 -0.000001928 0.000013837 0.000013288 56 17 -0.000194053 -0.000223750 -0.000115079 57 1 -0.000056987 -0.000001012 0.000061274 58 1 -0.000074836 -0.000139437 -0.000342256 59 1 0.000035885 0.000040424 0.000020121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448214 RMS 0.000306071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16050 NET REACTION COORDINATE UP TO THIS POINT = 21.12147 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570714 0.668352 0.638368 2 6 0 -2.973884 -0.808548 0.075269 3 6 0 -4.002768 -1.169632 -0.868473 4 6 0 -4.101416 -0.407900 -2.111193 5 6 0 -4.629606 1.005332 -1.661343 6 6 0 -3.737704 1.579271 -0.580257 7 1 0 -2.070231 -0.483720 -0.451958 8 1 0 -3.118348 -0.259702 -2.565908 9 1 0 -4.789143 -0.856840 -2.829634 10 1 0 -4.635331 1.633375 -2.555633 11 1 0 -5.667380 0.918787 -1.327661 12 1 0 -2.749397 1.804706 -0.998802 13 6 0 -2.501149 1.235733 1.569023 14 1 0 -1.520987 1.285234 1.089091 15 1 0 -2.798879 2.253947 1.838498 16 1 0 -2.417314 0.665880 2.495352 17 6 0 -4.876018 0.500347 1.411666 18 1 0 -4.775301 -0.205244 2.237897 19 1 0 -5.143350 1.468243 1.845864 20 1 0 -5.719076 0.182808 0.794030 21 6 0 -5.034170 -2.168240 -0.558865 22 1 0 -4.653394 -3.115846 -0.978577 23 1 0 -5.182434 -2.337583 0.506936 24 1 0 -5.975839 -1.968822 -1.074554 25 6 0 -2.628846 -1.847549 1.152873 26 1 0 -3.289730 -1.747102 2.019722 27 1 0 -2.826293 -2.844762 0.745453 28 6 0 -1.169838 -1.819440 1.645942 29 1 0 -0.990226 -0.924340 2.243235 30 1 0 -1.066864 -2.666994 2.336087 31 6 0 0.817164 -0.947034 0.481029 32 1 0 0.699336 -0.099160 1.158310 33 6 0 -0.096553 -1.927255 0.585825 34 6 0 -0.092474 -3.193176 -0.224176 35 1 0 -0.989860 -3.277877 -0.850318 36 1 0 0.768625 -3.264688 -0.888069 37 1 0 -0.086353 -4.071222 0.431250 38 6 0 2.042492 -0.859142 -0.376755 39 1 0 1.942687 -0.008956 -1.064882 40 7 0 -5.319111 4.606697 -0.081914 41 1 0 -4.168597 2.536305 -0.248664 42 1 0 2.167309 -1.750487 -0.996191 43 6 0 3.294677 -0.624795 0.494328 44 1 0 3.089875 0.197635 1.187737 45 1 0 3.460157 -1.518370 1.109929 46 6 0 4.550143 -0.312517 -0.282351 47 6 0 5.100108 -1.436313 -1.113132 48 1 0 6.081798 -1.220650 -1.533503 49 1 0 5.192122 -2.343198 -0.506128 50 1 0 4.431479 -1.679763 -1.946355 51 6 0 5.098816 0.908739 -0.178848 52 1 0 4.623620 1.631705 0.481347 53 6 0 6.321831 1.407207 -0.860669 54 1 0 6.131923 2.348198 -1.378878 55 1 0 6.744368 0.697928 -1.568858 56 17 0 7.630414 1.780295 0.336687 57 1 0 -6.312026 4.610672 -0.289701 58 1 0 -5.213082 5.058509 0.820545 59 1 0 -4.880220 5.219678 -0.761129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561425 0.0744507 0.0670296 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.8194977944 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000022 0.000091 0.000043 Rot= 1.000000 -0.000012 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96496195 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11389323D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72397814D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325706 -0.000899105 -0.000986343 2 6 -0.000427216 0.000921984 0.001499849 3 6 0.000694277 0.000005378 0.000793305 4 6 0.000686455 0.000117250 -0.000750830 5 6 0.000179390 0.000188423 -0.000318625 6 6 0.000063315 -0.000191663 -0.000382769 7 1 0.000468137 0.000195679 -0.000366117 8 1 -0.000146586 -0.000003961 -0.000014830 9 1 -0.000104607 0.000052961 -0.000007667 10 1 -0.000065623 -0.000115443 0.000236262 11 1 0.000171340 0.000037376 -0.000052718 12 1 0.000010094 -0.000091304 0.000003964 13 6 0.000086314 -0.000085380 0.000148670 14 1 -0.000403049 0.000004892 0.000138354 15 1 0.000104771 -0.000110785 -0.000015127 16 1 -0.000003406 0.000010605 -0.000026781 17 6 -0.000583517 0.001043118 -0.000549768 18 1 -0.000055688 -0.000442097 0.000675798 19 1 -0.000025797 -0.000640158 -0.000052255 20 1 0.000017723 0.000027911 0.000056522 21 6 0.000160123 -0.000449860 -0.000463439 22 1 -0.000059167 -0.000148843 -0.000101602 23 1 -0.000020976 0.000079286 0.000033597 24 1 -0.000066443 0.000068876 0.000135041 25 6 -0.000247940 -0.000113679 0.000201536 26 1 0.000136548 -0.000012151 -0.000328544 27 1 0.000064084 0.000066790 0.000148348 28 6 -0.000056587 -0.000015629 0.000207098 29 1 0.000059086 0.000094905 0.000047499 30 1 0.000020261 0.000039655 -0.000000896 31 6 -0.000121828 0.000135861 0.000106998 32 1 0.000008732 0.000035572 0.000023305 33 6 -0.000057214 0.000262968 0.000068369 34 6 -0.000271852 0.000393830 -0.000183563 35 1 0.000101428 -0.000015572 0.000110061 36 1 -0.000075157 -0.000056352 0.000048237 37 1 0.000035093 -0.000026450 -0.000022829 38 6 -0.000189157 0.000322116 0.000009798 39 1 0.000014481 -0.000044688 0.000004766 40 7 0.000360202 -0.000024450 0.000446993 41 1 -0.000142370 -0.000018143 0.000077986 42 1 0.000026615 -0.000005564 0.000022491 43 6 -0.000046857 -0.000064982 -0.000055181 44 1 -0.000003323 0.000004019 -0.000000918 45 1 0.000011487 0.000013143 0.000016093 46 6 -0.000072544 -0.000065408 -0.000102027 47 6 -0.000224950 -0.000026209 -0.000166118 48 1 0.000081490 0.000016269 0.000004862 49 1 0.000005176 -0.000029192 0.000045177 50 1 -0.000010775 0.000009852 -0.000032658 51 6 -0.000020876 -0.000081978 -0.000078846 52 1 -0.000002663 0.000012327 0.000007983 53 6 -0.000008021 -0.000111544 -0.000075694 54 1 0.000000543 0.000010518 0.000008754 55 1 -0.000001152 0.000011576 0.000007020 56 17 -0.000187246 -0.000222057 -0.000121604 57 1 -0.000084267 0.000008656 0.000029819 58 1 -0.000076921 -0.000054346 -0.000134960 59 1 -0.000029096 -0.000024803 0.000028150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499849 RMS 0.000274486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16098 NET REACTION COORDINATE UP TO THIS POINT = 21.28245 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570496 0.663262 0.635785 2 6 0 -2.973637 -0.802479 0.082257 3 6 0 -3.998418 -1.169307 -0.867243 4 6 0 -4.094471 -0.409370 -2.112750 5 6 0 -4.625563 1.004076 -1.664919 6 6 0 -3.736601 1.577939 -0.582112 7 1 0 -2.067344 -0.481452 -0.447495 8 1 0 -3.110461 -0.260414 -2.564763 9 1 0 -4.780477 -0.860007 -2.831911 10 1 0 -4.629934 1.631081 -2.559252 11 1 0 -5.663685 0.916324 -1.333989 12 1 0 -2.747389 1.803678 -0.998356 13 6 0 -2.505111 1.234302 1.570977 14 1 0 -1.523921 1.286173 1.094549 15 1 0 -2.804658 2.251201 1.841013 16 1 0 -2.424139 0.663945 2.497432 17 6 0 -4.880274 0.499751 1.407549 18 1 0 -4.785250 -0.207864 2.235559 19 1 0 -5.149798 1.464553 1.841919 20 1 0 -5.721753 0.182498 0.787599 21 6 0 -5.029720 -2.170316 -0.562324 22 1 0 -4.646126 -3.116658 -0.982013 23 1 0 -5.181771 -2.340375 0.502987 24 1 0 -5.969724 -1.971657 -1.079459 25 6 0 -2.629092 -1.845078 1.157114 26 1 0 -3.289890 -1.744682 2.022843 27 1 0 -2.826386 -2.842298 0.750648 28 6 0 -1.169698 -1.817818 1.649259 29 1 0 -0.988466 -0.922698 2.247050 30 1 0 -1.065694 -2.665433 2.338977 31 6 0 0.816111 -0.944577 0.482736 32 1 0 0.699903 -0.097752 1.161907 33 6 0 -0.097801 -1.924546 0.587270 34 6 0 -0.095464 -3.188969 -0.224877 35 1 0 -0.995731 -3.273787 -0.846807 36 1 0 0.762683 -3.258353 -0.892783 37 1 0 -0.085140 -4.068079 0.429149 38 6 0 2.040401 -0.855806 -0.376397 39 1 0 1.940697 -0.003507 -1.061830 40 7 0 -5.317961 4.605351 -0.077123 41 1 0 -4.169429 2.533338 -0.248434 42 1 0 2.163400 -1.745497 -0.998451 43 6 0 3.294090 -0.625311 0.493680 44 1 0 3.091454 0.195963 1.189149 45 1 0 3.458916 -1.520435 1.107224 46 6 0 4.549165 -0.313317 -0.283822 47 6 0 5.097893 -1.437037 -1.115538 48 1 0 6.078967 -1.221466 -1.537393 49 1 0 5.190691 -2.344000 -0.508761 50 1 0 4.427948 -1.680330 -1.947761 51 6 0 5.098518 0.907606 -0.179990 52 1 0 4.624003 1.630481 0.480807 53 6 0 6.321632 1.405825 -0.861819 54 1 0 6.131905 2.346603 -1.380497 55 1 0 6.744341 0.696216 -1.569590 56 17 0 7.629697 1.779221 0.336003 57 1 0 -6.311124 4.609699 -0.283976 58 1 0 -5.211917 5.057091 0.824812 59 1 0 -4.878464 5.217916 -0.756252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563589 0.0744752 0.0670689 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.1899202403 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 -0.000035 -0.000002 Rot= 1.000000 -0.000029 0.000006 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96501368 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11389440D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71606552D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520657 0.001139669 0.000790828 2 6 0.000341677 -0.000610206 -0.001051201 3 6 0.000216427 0.000069738 -0.000084405 4 6 0.000525651 -0.000323231 0.000118821 5 6 0.000384534 -0.000283419 -0.000260737 6 6 0.000224357 -0.000389090 0.000344349 7 1 -0.000478543 -0.000168038 0.000374734 8 1 -0.000039100 0.000017409 -0.000038279 9 1 0.000009194 0.000040531 0.000028234 10 1 -0.000019481 0.000070122 -0.000106205 11 1 -0.000066418 0.000008842 0.000053180 12 1 -0.000017170 0.000046314 -0.000018315 13 6 -0.000384762 -0.000161029 0.000339562 14 1 -0.000058799 -0.000104408 0.000004437 15 1 -0.000110518 0.000204829 -0.000045837 16 1 0.000119896 -0.000005424 -0.000132351 17 6 0.000115407 -0.001343187 -0.000354465 18 1 0.000084159 0.000335944 -0.000422810 19 1 0.000020267 0.000712409 0.000189401 20 1 -0.000048350 0.000001999 -0.000045357 21 6 0.000940813 -0.000124225 0.000215019 22 1 -0.000026257 -0.000200211 -0.000126936 23 1 0.000117668 0.000015060 -0.000043741 24 1 -0.000484397 0.000208759 -0.000325511 25 6 0.000124980 0.000283775 0.000332919 26 1 -0.000094762 0.000026772 0.000277139 27 1 -0.000051037 0.000042027 -0.000229728 28 6 0.000134363 0.000396530 0.000332588 29 1 -0.000085996 -0.000176214 -0.000145195 30 1 -0.000004944 -0.000063877 -0.000010791 31 6 -0.000035657 0.000293129 0.000215561 32 1 -0.000006078 -0.000059124 -0.000063637 33 6 -0.000152371 0.000245295 0.000181026 34 6 -0.000275843 0.000334986 -0.000133429 35 1 0.000101120 -0.000046374 0.000073389 36 1 -0.000073954 -0.000041691 0.000039782 37 1 0.000017498 -0.000017775 -0.000044082 38 6 -0.000167370 0.000339420 0.000044308 39 1 0.000018311 -0.000029324 -0.000023758 40 7 0.000208767 -0.000218437 0.000217698 41 1 0.000034530 -0.000030388 -0.000054679 42 1 0.000033741 -0.000041167 -0.000005565 43 6 -0.000062963 -0.000055758 -0.000036911 44 1 -0.000010269 -0.000012281 -0.000024567 45 1 0.000009165 0.000019155 0.000004065 46 6 -0.000077469 -0.000063221 -0.000092408 47 6 -0.000240526 -0.000026992 -0.000160247 48 1 0.000079377 0.000023573 0.000003969 49 1 0.000006982 -0.000027515 0.000042457 50 1 -0.000002020 0.000009989 -0.000032262 51 6 -0.000026579 -0.000086234 -0.000074033 52 1 -0.000001468 0.000006961 0.000007473 53 6 -0.000011068 -0.000125009 -0.000076212 54 1 0.000004751 0.000013698 0.000019001 55 1 0.000002650 0.000016171 0.000012390 56 17 -0.000185336 -0.000218972 -0.000142231 57 1 -0.000001869 0.000032770 -0.000104571 58 1 0.000055975 0.000107341 0.000282994 59 1 -0.000110230 -0.000010393 -0.000034866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343187 RMS 0.000257589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15994 NET REACTION COORDINATE UP TO THIS POINT = 21.44239 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573955 0.667547 0.638318 2 6 0 -2.972095 -0.805354 0.081645 3 6 0 -3.994047 -1.170519 -0.868018 4 6 0 -4.087367 -0.411265 -2.114249 5 6 0 -4.620582 1.001431 -1.667562 6 6 0 -3.734920 1.576064 -0.581703 7 1 0 -2.065786 -0.480037 -0.441322 8 1 0 -3.102566 -0.261507 -2.564446 9 1 0 -4.771149 -0.862431 -2.835228 10 1 0 -4.623340 1.629133 -2.561597 11 1 0 -5.659409 0.912447 -1.339178 12 1 0 -2.744777 1.803195 -0.994893 13 6 0 -2.510299 1.236583 1.575039 14 1 0 -1.529977 1.287747 1.098902 15 1 0 -2.812179 2.253713 1.844055 16 1 0 -2.428827 0.666489 2.501443 17 6 0 -4.884002 0.498887 1.404581 18 1 0 -4.788523 -0.207048 2.232129 19 1 0 -5.154940 1.466348 1.837527 20 1 0 -5.723664 0.181356 0.781955 21 6 0 -5.024413 -2.173176 -0.566059 22 1 0 -4.638581 -3.119268 -0.984937 23 1 0 -5.178346 -2.343398 0.498479 24 1 0 -5.964038 -1.975916 -1.087617 25 6 0 -2.629112 -1.844399 1.160150 26 1 0 -3.289541 -1.741897 2.026813 27 1 0 -2.827201 -2.841763 0.754167 28 6 0 -1.169655 -1.815978 1.652122 29 1 0 -0.990132 -0.921154 2.249749 30 1 0 -1.064281 -2.664101 2.341257 31 6 0 0.814948 -0.941175 0.484879 32 1 0 0.699748 -0.095487 1.165398 33 6 0 -0.099062 -1.921080 0.589162 34 6 0 -0.098438 -3.184085 -0.225243 35 1 0 -1.001074 -3.269597 -0.843192 36 1 0 0.756631 -3.251057 -0.897308 37 1 0 -0.083533 -4.064578 0.426929 38 6 0 2.038045 -0.851810 -0.375885 39 1 0 1.938728 0.002460 -1.058944 40 7 0 -5.315320 4.603319 -0.073105 41 1 0 -4.170395 2.531720 -0.252109 42 1 0 2.159012 -1.740091 -1.000470 43 6 0 3.293195 -0.625591 0.493121 44 1 0 3.092870 0.194551 1.190551 45 1 0 3.457150 -1.522311 1.104532 46 6 0 4.547885 -0.314238 -0.285210 47 6 0 5.095198 -1.437881 -1.117973 48 1 0 6.076453 -1.222944 -1.539702 49 1 0 5.187104 -2.345493 -0.512103 50 1 0 4.425027 -1.679559 -1.950415 51 6 0 5.098114 0.906250 -0.181110 52 1 0 4.624505 1.629042 0.480449 53 6 0 6.321288 1.404123 -0.863037 54 1 0 6.131744 2.344812 -1.381942 55 1 0 6.744189 0.694309 -1.570467 56 17 0 7.628865 1.777944 0.335111 57 1 0 -6.308891 4.609450 -0.278733 58 1 0 -5.206822 5.050477 0.831893 59 1 0 -4.878026 5.219442 -0.750434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564620 0.0745057 0.0671114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.4013388861 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000009 0.000044 -0.000004 Rot= 1.000000 -0.000028 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96506416 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11330108D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72367299D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171176 -0.001163173 -0.000204747 2 6 -0.000231368 0.000287906 0.001098319 3 6 0.000414796 -0.000323569 -0.000581170 4 6 0.000552035 -0.000038509 0.000105905 5 6 0.000533795 -0.000275213 -0.000174554 6 6 -0.000328689 0.000580488 -0.000476884 7 1 0.000330394 0.000184582 -0.000372268 8 1 -0.000070766 -0.000034699 0.000037109 9 1 -0.000012499 0.000028298 0.000080946 10 1 -0.000001807 0.000062125 0.000035838 11 1 -0.000079384 0.000067221 0.000048603 12 1 -0.000007281 -0.000045421 0.000020299 13 6 -0.000849971 0.000082568 0.000406572 14 1 0.000514469 0.000173082 -0.000151902 15 1 0.000217812 -0.000092325 -0.000038076 16 1 -0.000069074 -0.000069555 -0.000070188 17 6 -0.000640203 0.000806656 -0.000325549 18 1 -0.000008062 -0.000177580 0.000244143 19 1 0.000054684 -0.000606356 -0.000097357 20 1 0.000130141 -0.000009686 0.000110335 21 6 0.000084506 -0.000134123 -0.000648822 22 1 -0.000041365 -0.000024187 -0.000046609 23 1 -0.000121235 -0.000024929 0.000225621 24 1 0.000291405 0.000035126 0.000346296 25 6 -0.000183629 0.000128041 0.000338746 26 1 0.000044291 -0.000034514 -0.000208437 27 1 0.000017640 -0.000031123 0.000092985 28 6 -0.000117017 -0.000051810 0.000128460 29 1 0.000080022 0.000150432 0.000094268 30 1 -0.000032347 0.000047998 -0.000039225 31 6 -0.000063887 0.000192882 0.000108509 32 1 0.000015400 0.000023456 0.000000800 33 6 -0.000037250 0.000200528 0.000070494 34 6 -0.000086604 0.000265248 -0.000071692 35 1 -0.000042932 -0.000014449 0.000014348 36 1 -0.000042439 -0.000021159 0.000054372 37 1 0.000002845 0.000026422 -0.000026760 38 6 -0.000156379 0.000307347 0.000021635 39 1 0.000016189 -0.000039455 -0.000004328 40 7 0.000139350 0.000086725 0.000728113 41 1 0.000063443 0.000156488 -0.000004500 42 1 0.000015360 -0.000004933 0.000022119 43 6 -0.000049774 -0.000049438 -0.000041178 44 1 -0.000007341 0.000000201 -0.000010785 45 1 0.000000766 0.000013831 0.000008936 46 6 -0.000066910 -0.000056316 -0.000087132 47 6 -0.000219191 0.000010144 -0.000151779 48 1 0.000091683 0.000024951 -0.000003304 49 1 0.000001837 -0.000042760 0.000054356 50 1 -0.000032882 -0.000004273 -0.000052101 51 6 -0.000022317 -0.000082328 -0.000054726 52 1 -0.000000803 0.000004745 -0.000000801 53 6 -0.000017565 -0.000098970 -0.000064478 54 1 -0.000000729 0.000008541 0.000002536 55 1 0.000000790 0.000006886 0.000005353 56 17 -0.000158873 -0.000221999 -0.000137023 57 1 0.000062975 -0.000021504 0.000116743 58 1 -0.000113762 -0.000184835 -0.000524506 59 1 0.000066530 0.000016271 0.000048123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163173 RMS 0.000243883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16021 NET REACTION COORDINATE UP TO THIS POINT = 21.60260 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.574744 0.663420 0.636935 2 6 0 -2.971257 -0.803356 0.085476 3 6 0 -3.989095 -1.172777 -0.869892 4 6 0 -4.079532 -0.412698 -2.114431 5 6 0 -4.615712 0.999915 -1.670428 6 6 0 -3.735526 1.577951 -0.582523 7 1 0 -2.063226 -0.479429 -0.438453 8 1 0 -3.093541 -0.261999 -2.561403 9 1 0 -4.760511 -0.863843 -2.837653 10 1 0 -4.616029 1.626394 -2.565578 11 1 0 -5.656090 0.910830 -1.345671 12 1 0 -2.743598 1.804467 -0.992651 13 6 0 -2.515540 1.236055 1.577699 14 1 0 -1.530533 1.291221 1.106633 15 1 0 -2.819136 2.252587 1.846130 16 1 0 -2.437524 0.665674 2.504370 17 6 0 -4.887862 0.496221 1.400150 18 1 0 -4.795681 -0.211828 2.227341 19 1 0 -5.160474 1.459904 1.835091 20 1 0 -5.725451 0.178717 0.775281 21 6 0 -5.019502 -2.175286 -0.569300 22 1 0 -4.632880 -3.121398 -0.987195 23 1 0 -5.176107 -2.345545 0.495400 24 1 0 -5.957047 -1.977193 -1.091557 25 6 0 -2.629556 -1.842093 1.164635 26 1 0 -3.290266 -1.738862 2.030238 27 1 0 -2.827479 -2.840098 0.760467 28 6 0 -1.169839 -1.813619 1.655608 29 1 0 -0.989309 -0.918715 2.253616 30 1 0 -1.063724 -2.661960 2.344170 31 6 0 0.813815 -0.938002 0.486715 32 1 0 0.699955 -0.092993 1.168342 33 6 0 -0.100323 -1.917798 0.591088 34 6 0 -0.101248 -3.179648 -0.225109 35 1 0 -1.007429 -3.265942 -0.838134 36 1 0 0.750444 -3.244221 -0.901535 37 1 0 -0.081546 -4.060914 0.425794 38 6 0 2.035929 -0.848321 -0.375426 39 1 0 1.937102 0.007376 -1.056712 40 7 0 -5.313191 4.603070 -0.068435 41 1 0 -4.170902 2.534056 -0.253946 42 1 0 2.155156 -1.735577 -1.001780 43 6 0 3.292352 -0.625696 0.492554 44 1 0 3.094103 0.193672 1.191451 45 1 0 3.455406 -1.523605 1.102399 46 6 0 4.546693 -0.315074 -0.286627 47 6 0 5.092596 -1.438566 -1.120530 48 1 0 6.074866 -1.224859 -1.540558 49 1 0 5.181951 -2.347315 -0.515948 50 1 0 4.422991 -1.677563 -1.954230 51 6 0 5.097796 0.904970 -0.182204 52 1 0 4.625069 1.627687 0.480070 53 6 0 6.320949 1.402549 -0.864332 54 1 0 6.131490 2.343121 -1.383504 55 1 0 6.743914 0.692517 -1.571507 56 17 0 7.628156 1.776612 0.334081 57 1 0 -6.306909 4.607382 -0.272193 58 1 0 -5.204334 5.049766 0.835785 59 1 0 -4.876570 5.219815 -0.745683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565948 0.0745348 0.0671515 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.7002691104 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 0.000030 0.000038 Rot= 1.000000 -0.000026 0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96511193 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11272689D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71834272D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235046 0.001160603 0.000014895 2 6 0.000122503 -0.000009971 -0.000565479 3 6 0.000470510 0.000185565 0.000929034 4 6 0.000537525 0.000014770 -0.000457882 5 6 0.000018597 0.000148761 -0.000333980 6 6 0.000751945 -0.000944332 0.000136161 7 1 -0.000212870 -0.000066546 0.000241800 8 1 0.000017336 0.000036447 -0.000017890 9 1 -0.000119153 -0.000036335 -0.000093693 10 1 -0.000030902 -0.000073053 0.000063938 11 1 0.000156400 -0.000047706 -0.000062717 12 1 -0.000170443 -0.000001557 0.000014792 13 6 0.000337553 0.000088642 0.000093831 14 1 -0.000852359 -0.000188876 0.000261042 15 1 -0.000038512 -0.000032011 -0.000040530 16 1 0.000081484 -0.000016803 -0.000083433 17 6 0.000000208 -0.001057136 -0.000230297 18 1 0.000035376 0.000045810 -0.000138698 19 1 -0.000094805 0.000724185 0.000161043 20 1 -0.000072318 -0.000003068 -0.000078476 21 6 0.000638788 -0.000385045 -0.000049145 22 1 -0.000095468 -0.000103875 -0.000101849 23 1 0.000075700 0.000077530 -0.000115117 24 1 -0.000453321 0.000058416 -0.000174355 25 6 0.000098474 0.000111920 0.000084697 26 1 -0.000076259 0.000065727 0.000145861 27 1 -0.000029935 -0.000032072 -0.000074485 28 6 0.000072993 0.000204698 0.000253663 29 1 -0.000024528 -0.000066927 -0.000058222 30 1 0.000008638 -0.000009139 0.000001911 31 6 -0.000058649 0.000208666 0.000108622 32 1 -0.000002486 -0.000001799 -0.000007601 33 6 -0.000107596 0.000210028 0.000143893 34 6 -0.000269266 0.000295968 -0.000044573 35 1 0.000105037 -0.000020103 0.000036352 36 1 -0.000023735 -0.000019063 0.000004704 37 1 0.000005319 -0.000016581 -0.000000240 38 6 -0.000154209 0.000238610 0.000014200 39 1 -0.000000686 -0.000023227 0.000001470 40 7 0.000319744 -0.000176496 0.000254648 41 1 -0.000114637 -0.000190026 0.000154654 42 1 0.000010039 -0.000011113 0.000001445 43 6 -0.000046624 -0.000017787 -0.000037986 44 1 -0.000005389 0.000009052 0.000001443 45 1 0.000008822 -0.000002026 0.000011595 46 6 -0.000075040 -0.000049185 -0.000070071 47 6 -0.000213974 0.000000742 -0.000127955 48 1 0.000081686 0.000017974 -0.000019385 49 1 0.000000532 -0.000030597 0.000039086 50 1 -0.000026868 -0.000000591 -0.000042705 51 6 -0.000022044 -0.000070048 -0.000049862 52 1 -0.000001384 0.000004139 -0.000000848 53 6 -0.000019731 -0.000093376 -0.000060756 54 1 0.000002609 0.000003295 0.000002207 55 1 0.000001116 0.000003364 0.000003858 56 17 -0.000137218 -0.000217306 -0.000144334 57 1 -0.000073269 0.000046018 -0.000077463 58 1 0.000006092 0.000086067 0.000186481 59 1 -0.000106302 -0.000033217 -0.000007298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160603 RMS 0.000236336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16079 NET REACTION COORDINATE UP TO THIS POINT = 21.76338 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.577158 0.666468 0.637789 2 6 0 -2.969910 -0.803284 0.087057 3 6 0 -3.984859 -1.172607 -0.868787 4 6 0 -4.071819 -0.414051 -2.116485 5 6 0 -4.610979 0.997716 -1.674080 6 6 0 -3.732599 1.573999 -0.583432 7 1 0 -2.061193 -0.476786 -0.432251 8 1 0 -3.083996 -0.262497 -2.559407 9 1 0 -4.749683 -0.867000 -2.841777 10 1 0 -4.610172 1.624899 -2.568227 11 1 0 -5.651119 0.906099 -1.351587 12 1 0 -2.741658 1.804504 -0.991119 13 6 0 -2.520129 1.238101 1.580715 14 1 0 -1.538655 1.292054 1.109110 15 1 0 -2.825484 2.253724 1.849615 16 1 0 -2.441999 0.666664 2.506760 17 6 0 -4.892002 0.496287 1.397061 18 1 0 -4.801326 -0.212165 2.223021 19 1 0 -5.165694 1.462820 1.830507 20 1 0 -5.727738 0.179726 0.768953 21 6 0 -5.014851 -2.178399 -0.573655 22 1 0 -4.627056 -3.122599 -0.993932 23 1 0 -5.172987 -2.351164 0.489824 24 1 0 -5.953063 -1.981295 -1.096440 25 6 0 -2.629633 -1.840938 1.167720 26 1 0 -3.290473 -1.735006 2.033576 27 1 0 -2.828624 -2.839779 0.765379 28 6 0 -1.169919 -1.811742 1.658597 29 1 0 -0.989956 -0.916651 2.256272 30 1 0 -1.062746 -2.659853 2.347164 31 6 0 0.812555 -0.934792 0.488606 32 1 0 0.699863 -0.090604 1.171525 33 6 0 -0.101504 -1.914641 0.593077 34 6 0 -0.103792 -3.175273 -0.224909 35 1 0 -1.011731 -3.261841 -0.834707 36 1 0 0.745361 -3.237786 -0.904512 37 1 0 -0.080653 -4.057617 0.424401 38 6 0 2.033594 -0.844651 -0.374951 39 1 0 1.935014 0.012927 -1.053868 40 7 0 -5.311732 4.600077 -0.062725 41 1 0 -4.171377 2.528212 -0.252639 42 1 0 2.150849 -1.730503 -1.003672 43 6 0 3.291409 -0.625871 0.492051 44 1 0 3.095334 0.192561 1.192705 45 1 0 3.453586 -1.525197 1.100075 46 6 0 4.545397 -0.315895 -0.287922 47 6 0 5.089611 -1.439202 -1.123229 48 1 0 6.073080 -1.227169 -1.541557 49 1 0 5.175732 -2.349395 -0.520328 50 1 0 4.420494 -1.674777 -1.958421 51 6 0 5.097434 0.903682 -0.183132 52 1 0 4.625637 1.626324 0.479879 53 6 0 6.320598 1.400826 -0.865507 54 1 0 6.131309 2.341173 -1.385170 55 1 0 6.743537 0.690390 -1.572313 56 17 0 7.627486 1.775212 0.333128 57 1 0 -6.305517 4.603957 -0.267206 58 1 0 -5.204626 5.046840 0.841371 59 1 0 -4.875669 5.217955 -0.739244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3567822 0.0745632 0.0671950 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.9888859307 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 0.000009 -0.000015 Rot= 1.000000 -0.000026 0.000008 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96515662 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11186214D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72256416D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005722 -0.001036730 0.000210937 2 6 -0.000046975 -0.000165940 0.000568961 3 6 0.000134766 -0.000382059 -0.000948057 4 6 0.000579767 -0.000175638 0.000408731 5 6 0.000666801 -0.000368837 -0.000045941 6 6 -0.000901490 0.001094181 0.000087260 7 1 0.000090985 0.000064386 -0.000167564 8 1 -0.000105145 -0.000034855 -0.000034177 9 1 -0.000025264 -0.000018897 0.000042804 10 1 0.000020596 0.000125053 -0.000084613 11 1 -0.000263671 0.000079888 0.000090924 12 1 0.000392620 -0.000061264 -0.000059233 13 6 -0.001251915 -0.000279858 0.000561384 14 1 0.001050985 0.000192057 -0.000292530 15 1 0.000079822 0.000158305 -0.000005084 16 1 -0.000012044 -0.000007628 -0.000132668 17 6 -0.000361230 0.000840193 -0.000503212 18 1 0.000038577 -0.000096814 0.000279887 19 1 0.000088930 -0.000680061 -0.000117969 20 1 0.000023256 -0.000030695 0.000023515 21 6 0.000471801 0.000136508 -0.000164062 22 1 0.000072767 -0.000175843 -0.000114744 23 1 -0.000030496 -0.000059741 0.000262722 24 1 -0.000012999 0.000205080 -0.000042228 25 6 -0.000204336 0.000112398 0.000385620 26 1 0.000105820 -0.000045407 -0.000114841 27 1 0.000019788 0.000162931 0.000016203 28 6 -0.000008983 0.000174173 0.000162496 29 1 0.000002530 0.000015361 0.000006724 30 1 0.000011500 -0.000047374 0.000008231 31 6 -0.000060713 0.000210545 0.000137213 32 1 -0.000000357 -0.000020735 -0.000029504 33 6 -0.000058808 0.000164164 0.000117630 34 6 -0.000135539 0.000274400 0.000049092 35 1 -0.000075556 -0.000019544 -0.000060318 36 1 0.000059280 -0.000025376 -0.000029499 37 1 0.000003210 -0.000011052 0.000028221 38 6 -0.000136707 0.000250294 0.000028578 39 1 0.000012306 -0.000020739 -0.000009951 40 7 0.000023821 -0.000240927 0.000063645 41 1 0.000077418 0.000042665 -0.000393455 42 1 0.000013502 -0.000005251 0.000006748 43 6 -0.000062493 -0.000013901 -0.000024838 44 1 -0.000006932 -0.000008016 -0.000012106 45 1 0.000004351 0.000010850 -0.000002097 46 6 -0.000071183 -0.000043092 -0.000072881 47 6 -0.000210895 -0.000003215 -0.000174501 48 1 0.000026633 0.000010516 0.000005527 49 1 0.000008662 -0.000015163 0.000025200 50 1 0.000005275 0.000004494 -0.000000810 51 6 -0.000019439 -0.000072694 -0.000045818 52 1 -0.000001314 0.000006418 0.000003213 53 6 -0.000015887 -0.000100109 -0.000062657 54 1 0.000006199 0.000003965 0.000008746 55 1 0.000003927 0.000006353 0.000010826 56 17 -0.000127264 -0.000213237 -0.000161917 57 1 0.000069908 -0.000006613 -0.000076140 58 1 0.000087394 0.000177859 0.000437699 59 1 -0.000039842 -0.000035732 -0.000055321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251915 RMS 0.000267163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16043 NET REACTION COORDINATE UP TO THIS POINT = 21.92382 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578783 0.664268 0.637834 2 6 0 -2.969152 -0.803302 0.089717 3 6 0 -3.980071 -1.175229 -0.870881 4 6 0 -4.064637 -0.415886 -2.116686 5 6 0 -4.605709 0.996226 -1.676648 6 6 0 -3.733382 1.576809 -0.583255 7 1 0 -2.059264 -0.476082 -0.427939 8 1 0 -3.076601 -0.264056 -2.558927 9 1 0 -4.741336 -0.869335 -2.843215 10 1 0 -4.601285 1.622498 -2.572225 11 1 0 -5.648362 0.905326 -1.358863 12 1 0 -2.738042 1.802903 -0.987156 13 6 0 -2.525640 1.237303 1.584443 14 1 0 -1.538348 1.295068 1.117922 15 1 0 -2.832857 2.253372 1.851912 16 1 0 -2.450483 0.666413 2.510884 17 6 0 -4.895967 0.494195 1.392334 18 1 0 -4.808230 -0.213951 2.220645 19 1 0 -5.173505 1.457564 1.825975 20 1 0 -5.729070 0.176402 0.761052 21 6 0 -5.009935 -2.180056 -0.576882 22 1 0 -4.620815 -3.124493 -0.996850 23 1 0 -5.171019 -2.352987 0.486766 24 1 0 -5.946211 -1.981464 -1.103539 25 6 0 -2.629949 -1.839165 1.172078 26 1 0 -3.290223 -1.732477 2.037776 27 1 0 -2.828684 -2.837807 0.770579 28 6 0 -1.169664 -1.809748 1.661919 29 1 0 -0.989426 -0.914933 2.260194 30 1 0 -1.061217 -2.658577 2.349683 31 6 0 0.811499 -0.931807 0.490342 32 1 0 0.699713 -0.088408 1.174218 33 6 0 -0.102498 -1.911671 0.594965 34 6 0 -0.106224 -3.171282 -0.224514 35 1 0 -1.017675 -3.259115 -0.829403 36 1 0 0.739405 -3.231134 -0.909179 37 1 0 -0.077663 -4.054220 0.423934 38 6 0 2.031469 -0.841048 -0.374564 39 1 0 1.933144 0.018416 -1.051113 40 7 0 -5.309241 4.599675 -0.059321 41 1 0 -4.174091 2.532038 -0.261176 42 1 0 2.146882 -1.725404 -1.005680 43 6 0 3.290522 -0.625981 0.491538 44 1 0 3.096428 0.191352 1.193998 45 1 0 3.451894 -1.526789 1.097569 46 6 0 4.544171 -0.316547 -0.289141 47 6 0 5.086583 -1.439613 -1.125991 48 1 0 6.071679 -1.229740 -1.541606 49 1 0 5.168257 -2.351736 -0.525394 50 1 0 4.418572 -1.670644 -1.963372 51 6 0 5.097183 0.902538 -0.183993 52 1 0 4.626442 1.625118 0.479844 53 6 0 6.320370 1.399098 -0.866710 54 1 0 6.131335 2.339111 -1.387063 55 1 0 6.743316 0.688057 -1.572916 56 17 0 7.626950 1.774076 0.331995 57 1 0 -6.303524 4.604542 -0.260814 58 1 0 -5.197311 5.039666 0.849530 59 1 0 -4.876275 5.221573 -0.734129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568536 0.0745901 0.0672323 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.1645940530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000003 0.000032 0.000012 Rot= 1.000000 -0.000032 0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96519800 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11102471D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72067346D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313145 0.000697243 -0.000082086 2 6 0.000021268 0.000302041 -0.000132987 3 6 0.000507593 0.000263547 0.000611482 4 6 0.000294829 -0.000080261 -0.000513521 5 6 0.000048527 0.000017134 -0.000467662 6 6 0.001061366 -0.001284039 -0.000587826 7 1 -0.000005261 -0.000034349 0.000001005 8 1 -0.000018930 0.000013810 0.000059123 9 1 0.000085194 0.000138825 0.000080162 10 1 -0.000031475 -0.000147760 0.000199858 11 1 0.000331796 0.000009576 -0.000064114 12 1 -0.000659072 0.000125752 0.000125113 13 6 0.000487471 0.000470408 -0.000035643 14 1 -0.000983705 -0.000177080 0.000335045 15 1 0.000058316 -0.000230126 -0.000037604 16 1 0.000029774 -0.000079293 -0.000011096 17 6 -0.000372458 -0.000957449 0.000115275 18 1 -0.000016673 0.000215280 -0.000478846 19 1 0.000010169 0.000508766 0.000064304 20 1 0.000099884 -0.000052027 0.000125444 21 6 0.000036904 -0.000406739 -0.000397157 22 1 -0.000140307 0.000013495 0.000021357 23 1 0.000052429 0.000052183 -0.000185781 24 1 0.000114441 -0.000069142 0.000219869 25 6 0.000142641 0.000202386 0.000209502 26 1 -0.000054014 0.000028993 0.000030503 27 1 -0.000069497 -0.000180630 -0.000032043 28 6 -0.000000525 0.000101403 0.000247508 29 1 -0.000014342 -0.000048050 -0.000058286 30 1 -0.000035228 0.000051526 -0.000037035 31 6 -0.000069375 0.000170265 0.000090953 32 1 0.000003397 0.000025731 0.000013678 33 6 -0.000096846 0.000216314 0.000131547 34 6 -0.000151867 0.000226548 -0.000088173 35 1 0.000086329 -0.000027219 0.000032952 36 1 -0.000079269 -0.000025411 0.000110705 37 1 0.000001183 0.000007577 -0.000042536 38 6 -0.000133755 0.000272973 0.000023973 39 1 0.000013449 -0.000019865 -0.000011168 40 7 0.000306768 0.000211124 0.001205315 41 1 0.000042958 0.000215428 0.000560009 42 1 0.000024527 -0.000025887 0.000002767 43 6 -0.000054563 -0.000029460 -0.000026009 44 1 -0.000005994 -0.000000383 -0.000008947 45 1 0.000003222 0.000015904 0.000004357 46 6 -0.000071443 -0.000044735 -0.000067980 47 6 -0.000227757 -0.000002930 -0.000195626 48 1 0.000027653 0.000013408 0.000008087 49 1 0.000015330 0.000003925 0.000025525 50 1 0.000008316 -0.000004984 0.000004342 51 6 -0.000013850 -0.000073686 -0.000029411 52 1 -0.000001787 0.000005291 -0.000002255 53 6 -0.000009131 -0.000111569 -0.000058218 54 1 0.000000148 0.000007009 0.000004590 55 1 0.000000556 0.000010947 0.000007280 56 17 -0.000106547 -0.000206569 -0.000161306 57 1 -0.000046235 0.000031585 0.000162596 58 1 -0.000220619 -0.000378660 -0.001141485 59 1 0.000087233 0.000051904 0.000120574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284039 RMS 0.000278968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15951 NET REACTION COORDINATE UP TO THIS POINT = 22.08332 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581245 0.664467 0.637546 2 6 0 -2.967765 -0.801919 0.091160 3 6 0 -3.975706 -1.175406 -0.871106 4 6 0 -4.057254 -0.417378 -2.118655 5 6 0 -4.600940 0.994038 -1.680604 6 6 0 -3.731437 1.573305 -0.584704 7 1 0 -2.056703 -0.474597 -0.424537 8 1 0 -3.067389 -0.264609 -2.556324 9 1 0 -4.730003 -0.871113 -2.847677 10 1 0 -4.595082 1.620238 -2.575480 11 1 0 -5.643219 0.901720 -1.364874 12 1 0 -2.738683 1.806384 -0.985844 13 6 0 -2.531108 1.238905 1.587293 14 1 0 -1.545908 1.296696 1.121974 15 1 0 -2.840132 2.253680 1.855381 16 1 0 -2.457084 0.666338 2.513090 17 6 0 -4.900336 0.492412 1.389058 18 1 0 -4.813019 -0.216729 2.214238 19 1 0 -5.177987 1.457026 1.822455 20 1 0 -5.731472 0.173988 0.756294 21 6 0 -5.005291 -2.182314 -0.580044 22 1 0 -4.616821 -3.125959 -1.001482 23 1 0 -5.165745 -2.357396 0.482497 24 1 0 -5.941172 -1.982840 -1.105108 25 6 0 -2.630029 -1.837046 1.175166 26 1 0 -3.290525 -1.728103 2.040592 27 1 0 -2.830171 -2.836879 0.775950 28 6 0 -1.169966 -1.807392 1.664915 29 1 0 -0.990352 -0.912354 2.262470 30 1 0 -1.061174 -2.655832 2.352819 31 6 0 0.810261 -0.928611 0.492212 32 1 0 0.699488 -0.085743 1.177026 33 6 0 -0.103638 -1.908535 0.597175 34 6 0 -0.108443 -3.167352 -0.223614 35 1 0 -1.020928 -3.255231 -0.826307 36 1 0 0.735536 -3.226052 -0.909573 37 1 0 -0.077980 -4.051097 0.423381 38 6 0 2.029320 -0.837496 -0.373987 39 1 0 1.931460 0.023654 -1.048463 40 7 0 -5.307150 4.597925 -0.052786 41 1 0 -4.171728 2.528190 -0.255914 42 1 0 2.142976 -1.720641 -1.007177 43 6 0 3.289626 -0.626105 0.491181 44 1 0 3.097588 0.190260 1.195344 45 1 0 3.450203 -1.528255 1.095401 46 6 0 4.542867 -0.317282 -0.290354 47 6 0 5.083461 -1.440036 -1.128813 48 1 0 6.069658 -1.231615 -1.542720 49 1 0 5.162227 -2.353548 -0.529857 50 1 0 4.415941 -1.667741 -1.967570 51 6 0 5.097012 0.901230 -0.184702 52 1 0 4.627432 1.623749 0.480037 53 6 0 6.320147 1.397274 -0.867852 54 1 0 6.131207 2.337024 -1.388743 55 1 0 6.743028 0.685806 -1.573657 56 17 0 7.626519 1.772726 0.330854 57 1 0 -6.301243 4.600233 -0.255642 58 1 0 -5.200009 5.042343 0.851599 59 1 0 -4.872974 5.218882 -0.727744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570364 0.0746161 0.0672734 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.5198260916 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000031 0.000029 0.000031 Rot= 1.000000 -0.000022 0.000007 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96524769 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11021585D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72159722D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198555 -0.000105643 0.000033545 2 6 0.000151520 -0.000235846 0.000257672 3 6 0.000230552 -0.000269340 -0.000148118 4 6 0.000682093 -0.000003376 0.000153280 5 6 0.000399311 -0.000066666 -0.000032089 6 6 -0.000690937 0.001016496 0.000558822 7 1 -0.000093101 0.000065378 0.000072075 8 1 -0.000017412 0.000005932 -0.000039645 9 1 -0.000201274 -0.000130148 -0.000100134 10 1 0.000006987 0.000097645 -0.000082292 11 1 -0.000208662 -0.000006382 0.000028151 12 1 0.000607074 -0.000204586 -0.000147769 13 6 -0.000855332 -0.000301753 0.000349025 14 1 0.000514026 0.000048682 -0.000143856 15 1 -0.000020850 0.000078951 -0.000003333 16 1 0.000032772 0.000057008 -0.000129070 17 6 -0.000084082 0.000413331 -0.000681076 18 1 0.000055698 -0.000293750 0.000535080 19 1 -0.000012181 -0.000251734 -0.000068490 20 1 -0.000150546 0.000020693 -0.000115699 21 6 0.000745067 -0.000086671 -0.000330477 22 1 0.000001451 -0.000037502 -0.000132975 23 1 -0.000110980 -0.000001169 0.000363004 24 1 -0.000398921 0.000077675 -0.000146038 25 6 -0.000139251 -0.000045561 0.000114509 26 1 0.000022714 0.000028578 -0.000016366 27 1 0.000041977 0.000152137 0.000012692 28 6 -0.000046661 0.000068320 0.000077130 29 1 0.000063288 0.000122666 0.000086878 30 1 0.000015398 -0.000029442 0.000012985 31 6 -0.000058244 0.000194337 0.000112610 32 1 0.000000085 -0.000007638 -0.000019230 33 6 -0.000061243 0.000125501 0.000118182 34 6 -0.000199653 0.000301100 0.000187877 35 1 -0.000085314 -0.000014161 -0.000107723 36 1 0.000176496 -0.000029028 -0.000139940 37 1 -0.000002086 -0.000043965 0.000078497 38 6 -0.000135501 0.000242540 0.000028530 39 1 0.000007338 -0.000031188 -0.000005734 40 7 -0.000001622 -0.000426745 -0.000451043 41 1 -0.000105855 -0.000431056 -0.000476563 42 1 0.000013260 -0.000005126 0.000009265 43 6 -0.000060900 -0.000011868 -0.000021672 44 1 -0.000002829 -0.000003367 -0.000014813 45 1 0.000000413 0.000010559 0.000004270 46 6 -0.000074734 -0.000026325 -0.000062861 47 6 -0.000200429 -0.000022653 -0.000191836 48 1 -0.000011726 -0.000001968 0.000010624 49 1 0.000014456 0.000027562 -0.000006532 50 1 0.000026601 -0.000002441 0.000033990 51 6 -0.000016572 -0.000071030 -0.000027287 52 1 -0.000000740 -0.000001067 -0.000003155 53 6 -0.000014587 -0.000097731 -0.000051979 54 1 0.000003149 0.000004787 0.000008561 55 1 0.000003053 0.000004872 0.000003767 56 17 -0.000087166 -0.000201519 -0.000167954 57 1 0.000065132 0.000009004 -0.000169131 58 1 0.000183307 0.000419137 0.001102458 59 1 -0.000112380 -0.000094449 -0.000118601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102458 RMS 0.000235443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15782 NET REACTION COORDINATE UP TO THIS POINT = 22.24114 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.582877 0.665283 0.637946 2 6 0 -2.966635 -0.802605 0.094341 3 6 0 -3.970873 -1.177026 -0.871185 4 6 0 -4.048974 -0.418374 -2.118690 5 6 0 -4.595596 0.992841 -1.683181 6 6 0 -3.730843 1.575290 -0.584689 7 1 0 -2.054988 -0.472293 -0.417772 8 1 0 -3.057977 -0.265027 -2.553821 9 1 0 -4.719720 -0.873535 -2.849618 10 1 0 -4.587149 1.618614 -2.578665 11 1 0 -5.639495 0.899454 -1.371681 12 1 0 -2.733819 1.803475 -0.982707 13 6 0 -2.536175 1.238702 1.590651 14 1 0 -1.548577 1.298726 1.128230 15 1 0 -2.846991 2.253329 1.858332 16 1 0 -2.463711 0.666009 2.516089 17 6 0 -4.904314 0.491308 1.383963 18 1 0 -4.820361 -0.217040 2.212555 19 1 0 -5.186602 1.455156 1.815462 20 1 0 -5.732937 0.172227 0.747299 21 6 0 -5.000529 -2.185482 -0.585194 22 1 0 -4.610806 -3.126856 -1.009981 23 1 0 -5.164940 -2.362981 0.477424 24 1 0 -5.936758 -1.985984 -1.111458 25 6 0 -2.630219 -1.836324 1.179266 26 1 0 -3.290632 -1.725428 2.044467 27 1 0 -2.830116 -2.836223 0.781358 28 6 0 -1.169894 -1.805519 1.668262 29 1 0 -0.989632 -0.909962 2.265941 30 1 0 -1.059679 -2.653770 2.356173 31 6 0 0.808917 -0.925418 0.493932 32 1 0 0.698927 -0.083109 1.179470 33 6 0 -0.104611 -1.905630 0.599304 34 6 0 -0.110581 -3.163500 -0.222728 35 1 0 -1.025099 -3.251405 -0.822765 36 1 0 0.731381 -3.221014 -0.911965 37 1 0 -0.077606 -4.047901 0.423412 38 6 0 2.026970 -0.833846 -0.373562 39 1 0 1.929475 0.028738 -1.046211 40 7 0 -5.305971 4.596298 -0.048763 41 1 0 -4.176161 2.528218 -0.262688 42 1 0 2.138908 -1.715865 -1.008604 43 6 0 3.288445 -0.625912 0.490605 44 1 0 3.098478 0.189699 1.196138 45 1 0 3.448063 -1.529205 1.093300 46 6 0 4.541336 -0.317897 -0.291777 47 6 0 5.079976 -1.440372 -1.131876 48 1 0 6.066733 -1.233126 -1.545234 49 1 0 5.156909 -2.354946 -0.534269 50 1 0 4.412243 -1.665563 -1.971199 51 6 0 5.096766 0.899949 -0.185481 52 1 0 4.628412 1.622331 0.480258 53 6 0 6.319857 1.395465 -0.869034 54 1 0 6.131056 2.334992 -1.390370 55 1 0 6.742626 0.683575 -1.574489 56 17 0 7.626094 1.771305 0.329599 57 1 0 -6.300043 4.599741 -0.251119 58 1 0 -5.196665 5.036451 0.859484 59 1 0 -4.872423 5.218746 -0.722486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571356 0.0746448 0.0673121 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.6961679147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000045 0.000001 -0.000025 Rot= 1.000000 -0.000026 0.000011 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96529342 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10938377D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72258449D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361454 -0.000219175 -0.000022373 2 6 -0.000142214 0.000203623 -0.000052604 3 6 0.000192360 -0.000008910 -0.000159795 4 6 0.000339935 -0.000089709 -0.000138975 5 6 0.000315515 -0.000174112 -0.000327704 6 6 0.000683415 -0.001066758 -0.000485306 7 1 0.000089745 -0.000051157 -0.000127731 8 1 -0.000066660 -0.000007288 0.000010603 9 1 0.000084664 0.000101710 0.000103295 10 1 -0.000017446 -0.000010518 0.000031227 11 1 0.000071407 0.000048992 0.000016032 12 1 -0.000590596 0.000214443 0.000159093 13 6 -0.000144654 0.000347326 0.000158339 14 1 -0.000131937 -0.000034645 0.000074094 15 1 0.000045090 -0.000058459 0.000028547 16 1 0.000002805 -0.000086165 0.000052218 17 6 -0.000550778 -0.000299909 0.000214565 18 1 0.000002579 0.000310710 -0.000499810 19 1 0.000082371 0.000007129 -0.000009414 20 1 0.000176837 -0.000070922 0.000137621 21 6 0.000067617 0.000014932 0.000214720 22 1 0.000041477 -0.000213932 0.000006888 23 1 0.000181384 -0.000021056 -0.000338818 24 1 0.000163502 0.000151705 -0.000005764 25 6 0.000013271 0.000327930 0.000368814 26 1 0.000009260 -0.000049538 0.000007875 27 1 -0.000060693 -0.000086382 -0.000049756 28 6 0.000111306 0.000284340 0.000311337 29 1 -0.000091890 -0.000170382 -0.000123538 30 1 0.000017123 -0.000037695 0.000000603 31 6 -0.000048839 0.000175652 0.000076973 32 1 -0.000001601 0.000015377 0.000009491 33 6 -0.000084481 0.000144427 0.000135914 34 6 -0.000125528 0.000188765 -0.000053526 35 1 0.000028676 -0.000020128 -0.000026935 36 1 -0.000029209 -0.000004833 0.000086050 37 1 0.000007295 -0.000008791 0.000017178 38 6 -0.000135888 0.000207001 0.000011266 39 1 -0.000000793 -0.000017825 -0.000002681 40 7 0.000167664 -0.000091464 0.000868719 41 1 0.000113342 0.000529903 0.000306954 42 1 0.000009974 -0.000012133 -0.000000155 43 6 -0.000046447 0.000001751 -0.000031887 44 1 -0.000006276 0.000012949 0.000006511 45 1 0.000011592 -0.000008004 0.000011891 46 6 -0.000072752 -0.000019359 -0.000064278 47 6 -0.000176633 -0.000037698 -0.000198742 48 1 -0.000055924 -0.000009351 0.000023678 49 1 0.000016374 0.000036110 -0.000021396 50 1 0.000039917 0.000004757 0.000055556 51 6 -0.000013532 -0.000064929 -0.000028648 52 1 -0.000002024 0.000004315 -0.000000857 53 6 -0.000009662 -0.000096144 -0.000051396 54 1 0.000000835 0.000009938 0.000002677 55 1 0.000002090 0.000006279 0.000003976 56 17 -0.000065817 -0.000199592 -0.000166766 57 1 -0.000053516 0.000046021 -0.000003232 58 1 -0.000050659 -0.000144540 -0.000499465 59 1 0.000048476 0.000095418 -0.000021155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066758 RMS 0.000195128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16134 NET REACTION COORDINATE UP TO THIS POINT = 22.40248 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.585429 0.663216 0.637702 2 6 0 -2.965647 -0.800831 0.095271 3 6 0 -3.966358 -1.177985 -0.873259 4 6 0 -4.042226 -0.420424 -2.121300 5 6 0 -4.590270 0.990787 -1.687514 6 6 0 -3.729425 1.571997 -0.585554 7 1 0 -2.052516 -0.471373 -0.415457 8 1 0 -3.050698 -0.266798 -2.554766 9 1 0 -4.711645 -0.875825 -2.852962 10 1 0 -4.578533 1.616875 -2.582900 11 1 0 -5.635276 0.897654 -1.379521 12 1 0 -2.734228 1.806702 -0.980014 13 6 0 -2.542799 1.239571 1.594757 14 1 0 -1.553695 1.301799 1.135833 15 1 0 -2.855947 2.253236 1.862936 16 1 0 -2.472567 0.665225 2.519703 17 6 0 -4.909371 0.489042 1.380444 18 1 0 -4.825493 -0.218998 2.207329 19 1 0 -5.192681 1.452693 1.811350 20 1 0 -5.735235 0.167333 0.742308 21 6 0 -4.995456 -2.185890 -0.586931 22 1 0 -4.606203 -3.128534 -1.011051 23 1 0 -5.158240 -2.364471 0.474369 24 1 0 -5.930108 -1.984127 -1.114995 25 6 0 -2.630528 -1.833230 1.182699 26 1 0 -3.290608 -1.721107 2.047908 27 1 0 -2.831607 -2.833809 0.786286 28 6 0 -1.169819 -1.803154 1.671491 29 1 0 -0.990461 -0.908233 2.269251 30 1 0 -1.058999 -2.652244 2.358553 31 6 0 0.807706 -0.922238 0.495631 32 1 0 0.698607 -0.080330 1.181823 33 6 0 -0.105620 -1.902561 0.601557 34 6 0 -0.112481 -3.159927 -0.221366 35 1 0 -1.027107 -3.247511 -0.820661 36 1 0 0.728846 -3.217148 -0.910622 37 1 0 -0.079136 -4.044782 0.423958 38 6 0 2.024823 -0.830723 -0.373127 39 1 0 1.927672 0.032808 -1.044536 40 7 0 -5.302610 4.594749 -0.042707 41 1 0 -4.174347 2.526743 -0.262143 42 1 0 2.135169 -1.712060 -1.009417 43 6 0 3.287386 -0.625592 0.490090 44 1 0 3.099200 0.189450 1.196769 45 1 0 3.446363 -1.529813 1.091573 46 6 0 4.539898 -0.318334 -0.293143 47 6 0 5.076737 -1.440610 -1.134645 48 1 0 6.063020 -1.233531 -1.549299 49 1 0 5.154204 -2.355526 -0.537610 50 1 0 4.407736 -1.665020 -1.973156 51 6 0 5.096558 0.898875 -0.186265 52 1 0 4.629347 1.621150 0.480403 53 6 0 6.319597 1.393988 -0.870166 54 1 0 6.130895 2.333488 -1.391616 55 1 0 6.742238 0.681943 -1.575523 56 17 0 7.625795 1.769908 0.328394 57 1 0 -6.296866 4.599476 -0.245438 58 1 0 -5.193404 5.033387 0.865827 59 1 0 -4.869550 5.219475 -0.714972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573019 0.0746694 0.0673545 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.0098816117 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000010 0.000060 0.000069 Rot= 1.000000 -0.000026 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96533736 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10888615D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72167890D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081577 0.000354079 -0.000017937 2 6 0.000238042 -0.000173629 0.000286324 3 6 0.000447974 0.000074305 0.000238626 4 6 0.000291877 -0.000161968 -0.000122482 5 6 0.000231937 -0.000004508 -0.000112145 6 6 -0.000696602 0.001028703 0.000277924 7 1 -0.000069256 0.000060719 0.000094684 8 1 0.000023078 -0.000006843 0.000006807 9 1 0.000024060 0.000004221 -0.000019080 10 1 0.000006949 -0.000067585 0.000117560 11 1 0.000091454 -0.000014018 -0.000021760 12 1 0.000530510 -0.000218189 -0.000130922 13 6 -0.000257159 -0.000156672 0.000078725 14 1 -0.000142003 -0.000068365 0.000056215 15 1 -0.000075525 -0.000059078 -0.000035497 16 1 0.000049334 0.000066988 -0.000062260 17 6 0.000039774 -0.000046893 -0.000592416 18 1 0.000005368 -0.000235323 0.000359843 19 1 -0.000027826 0.000007316 -0.000066175 20 1 -0.000116541 0.000052723 -0.000060010 21 6 0.000316063 -0.000405903 -0.000986504 22 1 -0.000110210 0.000192960 -0.000064256 23 1 -0.000215089 0.000043530 0.000504509 24 1 -0.000062526 -0.000137398 0.000183506 25 6 0.000036536 -0.000133382 -0.000004013 26 1 -0.000029497 0.000064676 -0.000014283 27 1 0.000038494 0.000046281 0.000034917 28 6 -0.000163542 -0.000065366 0.000037431 29 1 0.000095279 0.000162309 0.000103086 30 1 -0.000050003 0.000083586 -0.000042781 31 6 -0.000045112 0.000159279 0.000075651 32 1 -0.000001347 0.000010436 -0.000004330 33 6 -0.000060265 0.000134990 0.000136443 34 6 -0.000150211 0.000251878 0.000255062 35 1 -0.000155463 -0.000008939 -0.000149813 36 1 0.000208689 -0.000012546 -0.000146695 37 1 -0.000000270 -0.000048720 0.000089398 38 6 -0.000115216 0.000167959 0.000029220 39 1 -0.000002868 0.000005370 -0.000005643 40 7 -0.000009832 0.000019621 0.000323800 41 1 0.000019543 -0.000529470 -0.000191606 42 1 0.000002223 -0.000001699 -0.000001757 43 6 -0.000042930 0.000008394 -0.000028777 44 1 -0.000002937 0.000005836 0.000004186 45 1 0.000003503 -0.000006419 0.000006091 46 6 -0.000066756 -0.000007409 -0.000065367 47 6 -0.000142909 -0.000032713 -0.000187906 48 1 -0.000075098 -0.000015747 0.000026157 49 1 0.000007540 0.000035992 -0.000029389 50 1 0.000036937 0.000002258 0.000057629 51 6 -0.000013499 -0.000048228 -0.000031245 52 1 -0.000001546 0.000001289 -0.000002812 53 6 -0.000013984 -0.000069756 -0.000049322 54 1 0.000000308 0.000002719 -0.000001203 55 1 0.000001503 -0.000002407 0.000000888 56 17 -0.000043378 -0.000201132 -0.000162733 57 1 0.000118156 -0.000023204 0.000089252 58 1 -0.000037578 -0.000027461 -0.000108057 59 1 0.000050271 -0.000057446 0.000045242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028703 RMS 0.000188200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16224 NET REACTION COORDINATE UP TO THIS POINT = 22.56472 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.587654 0.664751 0.637543 2 6 0 -2.963876 -0.801732 0.098068 3 6 0 -3.961328 -1.179003 -0.872654 4 6 0 -4.033998 -0.421202 -2.121080 5 6 0 -4.585253 0.989449 -1.689850 6 6 0 -3.729338 1.574580 -0.586177 7 1 0 -2.050185 -0.469233 -0.409204 8 1 0 -3.040696 -0.266727 -2.550509 9 1 0 -4.699100 -0.877349 -2.855911 10 1 0 -4.572700 1.614433 -2.585373 11 1 0 -5.630457 0.894464 -1.384481 12 1 0 -2.729724 1.804350 -0.977157 13 6 0 -2.547974 1.239393 1.597087 14 1 0 -1.559048 1.302996 1.139747 15 1 0 -2.863556 2.252328 1.865473 16 1 0 -2.478089 0.664370 2.521210 17 6 0 -4.913109 0.487345 1.375154 18 1 0 -4.831696 -0.219536 2.204753 19 1 0 -5.201094 1.451249 1.803303 20 1 0 -5.736587 0.164444 0.733968 21 6 0 -4.990747 -2.190012 -0.592847 22 1 0 -4.600850 -3.129519 -1.021224 23 1 0 -5.157451 -2.370866 0.469152 24 1 0 -5.925570 -1.987790 -1.119155 25 6 0 -2.630347 -1.832983 1.186032 26 1 0 -3.291127 -1.718584 2.050420 27 1 0 -2.830901 -2.833941 0.791305 28 6 0 -1.170295 -1.800855 1.674717 29 1 0 -0.990608 -0.904825 2.271702 30 1 0 -1.058781 -2.648719 2.362639 31 6 0 0.806334 -0.919095 0.497442 32 1 0 0.697827 -0.077310 1.183833 33 6 0 -0.106611 -1.899728 0.604208 34 6 0 -0.114496 -3.156493 -0.219560 35 1 0 -1.029976 -3.242868 -0.818499 36 1 0 0.726520 -3.213733 -0.909839 37 1 0 -0.081416 -4.041798 0.425313 38 6 0 2.022501 -0.827349 -0.372574 39 1 0 1.925509 0.037661 -1.042146 40 7 0 -5.301682 4.593777 -0.037148 41 1 0 -4.176228 2.526847 -0.264478 42 1 0 2.130972 -1.707579 -1.010742 43 6 0 3.286309 -0.625361 0.489623 44 1 0 3.100019 0.188933 1.197706 45 1 0 3.444543 -1.530724 1.089617 46 6 0 4.538419 -0.318789 -0.294516 47 6 0 5.073253 -1.441065 -1.137265 48 1 0 6.058057 -1.233705 -1.555231 49 1 0 5.152992 -2.355698 -0.540132 50 1 0 4.401655 -1.666148 -1.973517 51 6 0 5.096316 0.897802 -0.187222 52 1 0 4.630206 1.620066 0.480217 53 6 0 6.319400 1.392292 -0.871487 54 1 0 6.130960 2.331595 -1.393406 55 1 0 6.741842 0.679757 -1.576484 56 17 0 7.625611 1.768362 0.326981 57 1 0 -6.295198 4.596848 -0.241475 58 1 0 -5.195240 5.034216 0.869779 59 1 0 -4.865931 5.216376 -0.709250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573875 0.0746973 0.0673893 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.2397072476 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000048 -0.000009 -0.000025 Rot= 1.000000 -0.000013 0.000013 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96537791 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10856039D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72384500D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187850 -0.000256440 -0.000108504 2 6 -0.000150893 0.000204741 -0.000073331 3 6 -0.000007303 -0.000301766 -0.000324546 4 6 0.000625376 0.000191139 0.000060257 5 6 0.000275922 -0.000088222 -0.000212416 6 6 0.001154616 -0.001236161 -0.000165937 7 1 0.000030038 -0.000012256 -0.000074258 8 1 -0.000041539 0.000018081 0.000011872 9 1 -0.000131842 -0.000049375 -0.000005071 10 1 -0.000006788 0.000131067 -0.000183435 11 1 -0.000184749 0.000003847 0.000024823 12 1 -0.000673099 0.000162845 0.000138749 13 6 -0.000544493 0.000287063 0.000240791 14 1 0.000322621 0.000067166 -0.000099565 15 1 0.000071891 -0.000045050 0.000050735 16 1 -0.000033258 -0.000065613 0.000124937 17 6 -0.000575827 -0.000007232 0.000120057 18 1 -0.000007615 0.000184259 -0.000289683 19 1 0.000090447 -0.000143019 -0.000028600 20 1 0.000112558 -0.000062059 0.000077805 21 6 0.000475861 0.000152556 0.000792181 22 1 0.000072586 -0.000216742 0.000014918 23 1 0.000211416 -0.000052077 -0.000567478 24 1 -0.000247968 0.000197621 -0.000296730 25 6 -0.000102186 0.000356266 0.000310897 26 1 -0.000005988 -0.000065211 0.000038909 27 1 -0.000058938 -0.000092630 -0.000072197 28 6 0.000180675 0.000278403 0.000264329 29 1 -0.000069676 -0.000104255 -0.000066898 30 1 0.000069448 -0.000098558 0.000060426 31 6 -0.000072271 0.000124253 0.000082241 32 1 -0.000001578 0.000018115 0.000022403 33 6 -0.000039757 0.000098383 0.000095312 34 6 -0.000154640 0.000186622 0.000008318 35 1 0.000065601 -0.000019695 -0.000013441 36 1 0.000001692 -0.000011789 0.000044894 37 1 0.000004735 -0.000015809 0.000018645 38 6 -0.000120569 0.000179846 0.000016299 39 1 0.000008716 -0.000016562 0.000005624 40 7 0.000181667 -0.000480070 0.000031994 41 1 -0.000122786 0.000520995 0.000084360 42 1 0.000011209 0.000009814 0.000010521 43 6 -0.000060573 0.000007111 -0.000020093 44 1 0.000001957 -0.000009926 -0.000006358 45 1 0.000003079 0.000006291 -0.000002735 46 6 -0.000070822 -0.000009730 -0.000071930 47 6 -0.000156403 -0.000024606 -0.000191513 48 1 -0.000065384 -0.000012618 0.000029207 49 1 0.000013026 0.000019328 -0.000019419 50 1 0.000044079 0.000007806 0.000056000 51 6 -0.000011528 -0.000044607 -0.000037302 52 1 -0.000000679 0.000004120 0.000003980 53 6 -0.000009603 -0.000072880 -0.000055408 54 1 0.000002088 0.000002693 0.000004718 55 1 0.000001014 0.000005027 0.000004975 56 17 -0.000042214 -0.000201789 -0.000171503 57 1 -0.000140806 0.000064656 -0.000187107 58 1 0.000125992 0.000268629 0.000669322 59 1 -0.000058685 0.000058004 -0.000175044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236161 RMS 0.000225896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16269 NET REACTION COORDINATE UP TO THIS POINT = 22.72741 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.589458 0.663461 0.637663 2 6 0 -2.963785 -0.799980 0.100016 3 6 0 -3.957502 -1.180139 -0.874476 4 6 0 -4.026914 -0.422262 -2.122856 5 6 0 -4.580140 0.988222 -1.693942 6 6 0 -3.726882 1.570939 -0.586606 7 1 0 -2.048814 -0.466978 -0.405146 8 1 0 -3.032495 -0.267314 -2.549445 9 1 0 -4.690461 -0.879455 -2.858939 10 1 0 -4.562718 1.614049 -2.589771 11 1 0 -5.627351 0.893580 -1.393396 12 1 0 -2.730027 1.806962 -0.975151 13 6 0 -2.554337 1.240549 1.601922 14 1 0 -1.562136 1.307211 1.149020 15 1 0 -2.871800 2.252565 1.870686 16 1 0 -2.487712 0.663887 2.525770 17 6 0 -4.918252 0.485635 1.370930 18 1 0 -4.838295 -0.221149 2.199875 19 1 0 -5.208266 1.448898 1.797777 20 1 0 -5.738398 0.160202 0.727135 21 6 0 -4.986251 -2.190872 -0.595559 22 1 0 -4.596184 -3.129914 -1.026221 23 1 0 -5.151665 -2.376129 0.463744 24 1 0 -5.921212 -1.987525 -1.123848 25 6 0 -2.631041 -1.830158 1.189886 26 1 0 -3.291268 -1.714922 2.054620 27 1 0 -2.832660 -2.831780 0.796277 28 6 0 -1.169948 -1.798636 1.677966 29 1 0 -0.990456 -0.902632 2.274728 30 1 0 -1.057387 -2.646768 2.365758 31 6 0 0.805232 -0.916393 0.499055 32 1 0 0.697513 -0.075072 1.186269 33 6 0 -0.107390 -1.897238 0.606249 34 6 0 -0.116047 -3.153595 -0.218044 35 1 0 -1.030786 -3.239002 -0.817714 36 1 0 0.725447 -3.211522 -0.907264 37 1 0 -0.084466 -4.039156 0.426448 38 6 0 2.020382 -0.824140 -0.372176 39 1 0 1.923515 0.042264 -1.039900 40 7 0 -5.298872 4.591371 -0.032203 41 1 0 -4.177409 2.524544 -0.267042 42 1 0 2.127280 -1.703172 -1.012171 43 6 0 3.285336 -0.625128 0.488997 44 1 0 3.100872 0.188297 1.198535 45 1 0 3.443033 -1.531610 1.087430 46 6 0 4.536993 -0.319019 -0.296038 47 6 0 5.069955 -1.441144 -1.140159 48 1 0 6.053275 -1.233403 -1.561142 49 1 0 5.151968 -2.355669 -0.543184 50 1 0 4.396015 -1.666724 -1.974270 51 6 0 5.096081 0.896966 -0.188135 52 1 0 4.631136 1.619088 0.480281 53 6 0 6.319197 1.390958 -0.872691 54 1 0 6.131056 2.330150 -1.394918 55 1 0 6.741462 0.678064 -1.577434 56 17 0 7.625399 1.766989 0.325758 57 1 0 -6.292864 4.599089 -0.236550 58 1 0 -5.189812 5.027126 0.878580 59 1 0 -4.863614 5.216849 -0.702387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3575353 0.0747191 0.0674288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.4486337539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 0.000053 0.000039 Rot= 1.000000 -0.000032 0.000009 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96541831 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10819952D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72246700D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130830 -0.000052348 0.000100372 2 6 0.000216445 -0.000135959 0.000088633 3 6 0.000347632 0.000196619 0.000308378 4 6 0.000239906 -0.000322413 -0.000274569 5 6 0.000343851 -0.000074009 -0.000224123 6 6 -0.001294230 0.001208850 0.000104180 7 1 -0.000055722 -0.000085416 0.000014274 8 1 -0.000058833 -0.000009392 -0.000015025 9 1 0.000078083 0.000052808 0.000009890 10 1 -0.000019657 -0.000174808 0.000275939 11 1 0.000224162 0.000034781 -0.000005109 12 1 0.000682312 -0.000087263 -0.000143964 13 6 0.000116391 -0.000128122 0.000003931 14 1 -0.000478749 -0.000131370 0.000158394 15 1 -0.000132770 0.000018333 0.000001575 16 1 0.000054103 0.000111898 -0.000074051 17 6 0.000011085 -0.000166542 -0.000416908 18 1 0.000012387 -0.000043535 0.000108238 19 1 -0.000049058 0.000111575 0.000033420 20 1 -0.000031034 0.000045157 -0.000031462 21 6 0.000055999 -0.000224704 -0.001321326 22 1 -0.000038478 0.000040214 -0.000046572 23 1 -0.000150937 0.000009725 0.000768298 24 1 0.000340499 -0.000053106 0.000258323 25 6 0.000085624 -0.000121193 0.000089724 26 1 -0.000000970 0.000035249 -0.000021648 27 1 0.000055829 0.000099439 0.000047718 28 6 -0.000151255 0.000115166 0.000087454 29 1 -0.000000879 0.000003040 -0.000009586 30 1 -0.000041564 0.000020091 -0.000039442 31 6 -0.000054247 0.000165662 0.000107492 32 1 -0.000006132 -0.000022003 -0.000025307 33 6 -0.000102994 0.000158465 0.000199093 34 6 -0.000113721 0.000190356 0.000198234 35 1 -0.000106626 -0.000006217 -0.000114258 36 1 0.000134939 -0.000014129 -0.000080755 37 1 0.000010254 -0.000041024 0.000055470 38 6 -0.000091673 0.000189067 0.000035284 39 1 0.000006249 -0.000002422 -0.000006987 40 7 -0.000034868 0.000230477 0.000792504 41 1 0.000299215 -0.000488994 -0.000047371 42 1 0.000008971 -0.000019053 -0.000009868 43 6 -0.000045279 0.000006907 -0.000024288 44 1 -0.000001301 -0.000004377 -0.000003621 45 1 0.000000832 0.000002834 -0.000002465 46 6 -0.000065864 -0.000012100 -0.000063792 47 6 -0.000173869 -0.000018611 -0.000140569 48 1 -0.000002810 0.000004547 0.000005584 49 1 0.000007723 0.000014504 -0.000002550 50 1 0.000012056 0.000002092 0.000011336 51 6 -0.000011431 -0.000045723 -0.000039652 52 1 -0.000002560 0.000000011 0.000000121 53 6 -0.000004897 -0.000076657 -0.000055937 54 1 -0.000001018 0.000007522 0.000007223 55 1 0.000000975 0.000008009 0.000004885 56 17 -0.000034963 -0.000201291 -0.000176269 57 1 0.000167074 -0.000031941 0.000160820 58 1 -0.000108848 -0.000264705 -0.000751354 59 1 0.000085470 -0.000023969 0.000132038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321326 RMS 0.000238411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16143 NET REACTION COORDINATE UP TO THIS POINT = 22.88884 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.592524 0.662956 0.637430 2 6 0 -2.961547 -0.800440 0.101037 3 6 0 -3.952252 -1.180946 -0.874793 4 6 0 -4.019613 -0.424030 -2.124349 5 6 0 -4.574574 0.986547 -1.697023 6 6 0 -3.727551 1.573129 -0.587186 7 1 0 -2.045909 -0.466532 -0.401740 8 1 0 -3.024701 -0.268745 -2.549356 9 1 0 -4.681194 -0.881551 -2.861782 10 1 0 -4.556505 1.611276 -2.592534 11 1 0 -5.621883 0.890799 -1.398952 12 1 0 -2.725673 1.805357 -0.971115 13 6 0 -2.560648 1.240185 1.604609 14 1 0 -1.569636 1.307474 1.153199 15 1 0 -2.881798 2.251597 1.873416 16 1 0 -2.494252 0.663075 2.527775 17 6 0 -4.922874 0.483541 1.366346 18 1 0 -4.844763 -0.222168 2.196647 19 1 0 -5.216285 1.447171 1.791090 20 1 0 -5.740731 0.156828 0.719976 21 6 0 -4.980795 -2.193367 -0.599880 22 1 0 -4.590495 -3.131982 -1.031116 23 1 0 -5.149332 -2.377520 0.461520 24 1 0 -5.913658 -1.987589 -1.128574 25 6 0 -2.630783 -1.829018 1.192669 26 1 0 -3.291646 -1.711267 2.056673 27 1 0 -2.832065 -2.830971 0.801032 28 6 0 -1.170561 -1.796214 1.681144 29 1 0 -0.991772 -0.900001 2.277597 30 1 0 -1.057600 -2.644262 2.368936 31 6 0 0.803905 -0.913340 0.500995 32 1 0 0.696540 -0.071983 1.188014 33 6 0 -0.108411 -1.894390 0.609265 34 6 0 -0.117720 -3.150557 -0.215421 35 1 0 -1.031832 -3.234431 -0.816521 36 1 0 0.724664 -3.209476 -0.903685 37 1 0 -0.088132 -4.036424 0.428840 38 6 0 2.018264 -0.821184 -0.371487 39 1 0 1.921656 0.046242 -1.037939 40 7 0 -5.297075 4.591160 -0.025686 41 1 0 -4.176469 2.524949 -0.267322 42 1 0 2.123465 -1.699482 -1.012856 43 6 0 3.284364 -0.624829 0.488572 44 1 0 3.101651 0.187962 1.199263 45 1 0 3.441459 -1.532240 1.085712 46 6 0 4.535619 -0.319425 -0.297379 47 6 0 5.066843 -1.441521 -1.142591 48 1 0 6.048783 -1.233265 -1.566497 49 1 0 5.151091 -2.355804 -0.545609 50 1 0 4.390708 -1.667681 -1.974737 51 6 0 5.095862 0.895985 -0.189173 52 1 0 4.631972 1.618088 0.480001 53 6 0 6.318981 1.389485 -0.874088 54 1 0 6.130994 2.328675 -1.396385 55 1 0 6.741037 0.676404 -1.578742 56 17 0 7.625290 1.765493 0.324189 57 1 0 -6.290414 4.597929 -0.231341 58 1 0 -5.190173 5.028468 0.882923 59 1 0 -4.859113 5.214805 -0.695483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3575926 0.0747436 0.0674624 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.6858931124 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000033 0.000014 0.000031 Rot= 1.000000 -0.000011 0.000011 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96545984 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10777020D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72421721D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110486 0.000305242 -0.000204211 2 6 -0.000048702 0.000153667 0.000365836 3 6 0.000194724 -0.000202832 -0.000477124 4 6 0.000390992 0.000172057 0.000204912 5 6 0.000129034 -0.000041290 -0.000079214 6 6 0.001401337 -0.001229660 -0.000098188 7 1 0.000045577 0.000108362 -0.000011963 8 1 0.000061336 -0.000006725 0.000010944 9 1 -0.000018508 0.000013474 0.000040902 10 1 0.000013795 0.000159876 -0.000228641 11 1 -0.000160571 -0.000025003 0.000006420 12 1 -0.000673285 0.000022332 0.000138813 13 6 -0.000913468 0.000164156 0.000245391 14 1 0.000543741 0.000160892 -0.000170153 15 1 0.000158838 -0.000255114 -0.000047066 16 1 -0.000025020 -0.000013982 0.000133624 17 6 -0.000367083 -0.000120521 -0.000275897 18 1 -0.000023020 0.000016445 -0.000010750 19 1 0.000089515 -0.000098905 -0.000029722 20 1 0.000054245 0.000004778 0.000070233 21 6 0.000345510 -0.000160748 0.000733448 22 1 -0.000049564 0.000090324 0.000095517 23 1 0.000105960 0.000009507 -0.000800538 24 1 -0.000340593 -0.000046602 -0.000136665 25 6 -0.000095488 0.000219278 0.000204688 26 1 0.000015982 -0.000043662 -0.000063630 27 1 -0.000052527 -0.000134828 -0.000063616 28 6 0.000059870 0.000015986 0.000194673 29 1 0.000030521 0.000067497 0.000043792 30 1 0.000011430 0.000036221 0.000000763 31 6 -0.000056751 0.000098922 0.000053039 32 1 0.000005708 0.000045819 0.000038102 33 6 0.000012692 0.000099854 0.000071112 34 6 -0.000072857 0.000157995 0.000134796 35 1 -0.000048329 -0.000013536 -0.000059004 36 1 0.000065821 -0.000006577 -0.000019290 37 1 -0.000001888 -0.000009421 0.000025149 38 6 -0.000129391 0.000160173 0.000028240 39 1 -0.000000847 -0.000011474 0.000006185 40 7 0.000135516 -0.000359103 0.000055172 41 1 -0.000349762 0.000510452 0.000045295 42 1 0.000004505 0.000009059 0.000012802 43 6 -0.000045990 0.000003028 -0.000024124 44 1 0.000002100 0.000000655 0.000004332 45 1 0.000004454 -0.000004988 0.000009303 46 6 -0.000068623 -0.000009563 -0.000067348 47 6 -0.000166977 0.000010011 -0.000152563 48 1 0.000006839 -0.000003063 0.000008645 49 1 0.000005890 -0.000003896 0.000009910 50 1 0.000003958 -0.000004020 0.000005284 51 6 -0.000011146 -0.000036106 -0.000033446 52 1 -0.000000623 0.000001161 -0.000000488 53 6 -0.000016406 -0.000051121 -0.000048136 54 1 -0.000002084 0.000002529 -0.000000942 55 1 0.000001074 -0.000000810 -0.000001022 56 17 -0.000022837 -0.000207067 -0.000172053 57 1 -0.000066781 0.000039835 -0.000107646 58 1 0.000077480 0.000202677 0.000506309 59 1 -0.000038839 0.000038356 -0.000120192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401337 RMS 0.000230588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16074 NET REACTION COORDINATE UP TO THIS POINT = 23.04958 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.594356 0.663832 0.637069 2 6 0 -2.961448 -0.799158 0.104578 3 6 0 -3.948365 -1.182026 -0.875974 4 6 0 -4.012248 -0.424153 -2.124484 5 6 0 -4.570082 0.985717 -1.700251 6 6 0 -3.725024 1.570656 -0.588031 7 1 0 -2.044565 -0.463130 -0.395406 8 1 0 -3.015376 -0.268424 -2.545466 9 1 0 -4.669991 -0.882604 -2.864657 10 1 0 -4.547719 1.610786 -2.596420 11 1 0 -5.618819 0.889577 -1.406365 12 1 0 -2.725300 1.806754 -0.969771 13 6 0 -2.566895 1.241464 1.608321 14 1 0 -1.571713 1.312398 1.161580 15 1 0 -2.888674 2.251544 1.877260 16 1 0 -2.503431 0.663327 2.531412 17 6 0 -4.927156 0.481780 1.360857 18 1 0 -4.851186 -0.223554 2.191830 19 1 0 -5.223438 1.444902 1.784054 20 1 0 -5.741845 0.153171 0.711838 21 6 0 -4.976537 -2.196110 -0.604015 22 1 0 -4.586222 -3.131806 -1.040580 23 1 0 -5.143172 -2.387521 0.453572 24 1 0 -5.911515 -1.991017 -1.131061 25 6 0 -2.631164 -1.827750 1.196057 26 1 0 -3.292203 -1.710378 2.059429 27 1 0 -2.832394 -2.830106 0.804478 28 6 0 -1.170626 -1.794005 1.684418 29 1 0 -0.991890 -0.896648 2.279780 30 1 0 -1.056841 -2.640746 2.373339 31 6 0 0.802738 -0.910554 0.502851 32 1 0 0.696050 -0.069331 1.190391 33 6 0 -0.109023 -1.891998 0.611761 34 6 0 -0.119103 -3.147781 -0.213456 35 1 0 -1.032094 -3.228872 -0.817018 36 1 0 0.725124 -3.208657 -0.899222 37 1 0 -0.093867 -4.033875 0.430551 38 6 0 2.016042 -0.817932 -0.370873 39 1 0 1.919441 0.050961 -1.035371 40 7 0 -5.294877 4.588810 -0.020493 41 1 0 -4.178795 2.523776 -0.270575 42 1 0 2.119398 -1.695020 -1.014158 43 6 0 3.283478 -0.624713 0.487993 44 1 0 3.102753 0.187127 1.200333 45 1 0 3.440060 -1.533350 1.083462 46 6 0 4.534192 -0.319652 -0.298991 47 6 0 5.063494 -1.441572 -1.145637 48 1 0 6.043691 -1.232717 -1.573371 49 1 0 5.150745 -2.355491 -0.548413 50 1 0 4.384388 -1.668887 -1.975115 51 6 0 5.095584 0.895170 -0.190112 52 1 0 4.632810 1.617035 0.480085 53 6 0 6.318662 1.388337 -0.875336 54 1 0 6.130875 2.327539 -1.397690 55 1 0 6.740388 0.675065 -1.580020 56 17 0 7.625178 1.763912 0.322868 57 1 0 -6.288278 4.598607 -0.226715 58 1 0 -5.187089 5.023784 0.890166 59 1 0 -4.856310 5.213849 -0.688925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577241 0.0747674 0.0674987 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.8984008496 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 0.000033 -0.000001 Rot= 1.000000 -0.000029 0.000012 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96549686 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10711423D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72351420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015874 -0.000597472 0.000179961 2 6 0.000025238 -0.000093185 -0.000558495 3 6 0.000243250 -0.000010323 0.000583829 4 6 0.000464452 -0.000203931 -0.000416018 5 6 0.000440078 -0.000041818 -0.000347093 6 6 -0.001129959 0.001196879 0.000168426 7 1 -0.000123560 -0.000138809 0.000010938 8 1 -0.000130819 0.000037580 0.000043169 9 1 -0.000070052 -0.000021589 -0.000042311 10 1 -0.000050935 -0.000141327 0.000241380 11 1 0.000084000 0.000042477 0.000016271 12 1 0.000483974 0.000007092 -0.000133718 13 6 0.000607226 -0.000125529 -0.000028958 14 1 -0.000752490 -0.000170397 0.000212030 15 1 -0.000231824 0.000332398 0.000096507 16 1 0.000011199 0.000056342 -0.000048393 17 6 -0.000254858 0.000019982 -0.000067355 18 1 0.000054066 0.000063748 -0.000098134 19 1 -0.000062203 0.000042776 0.000058383 20 1 -0.000024406 -0.000004646 -0.000056816 21 6 0.000352021 0.000069734 -0.001246087 22 1 0.000092647 -0.000143803 -0.000118057 23 1 -0.000155635 -0.000031891 0.001024696 24 1 0.000225573 0.000108421 0.000044023 25 6 0.000042823 0.000033805 0.000058501 26 1 -0.000122005 0.000019950 0.000205945 27 1 0.000053608 0.000062645 -0.000005253 28 6 0.000005714 0.000310242 0.000160320 29 1 -0.000059512 -0.000084481 -0.000059080 30 1 0.000027577 -0.000101512 0.000020196 31 6 -0.000030023 0.000182897 0.000129503 32 1 -0.000006520 -0.000041939 -0.000029019 33 6 -0.000093345 0.000080465 0.000181335 34 6 -0.000216212 0.000188067 0.000121838 35 1 0.000072986 -0.000017948 -0.000028546 36 1 0.000062295 -0.000010166 -0.000056385 37 1 0.000019240 -0.000044425 0.000042958 38 6 -0.000090779 0.000160671 0.000037436 39 1 0.000010595 -0.000007842 -0.000006487 40 7 0.000099184 0.000073290 0.000463735 41 1 0.000404996 -0.000597133 -0.000129363 42 1 0.000013977 0.000001578 0.000000019 43 6 -0.000050448 0.000006212 -0.000011455 44 1 -0.000002154 -0.000016097 -0.000015273 45 1 0.000001531 0.000010716 -0.000008233 46 6 -0.000063912 -0.000007904 -0.000066034 47 6 -0.000167208 -0.000022413 -0.000154851 48 1 -0.000023654 -0.000000489 0.000023401 49 1 0.000005777 0.000019720 -0.000011479 50 1 0.000037907 0.000011557 0.000028865 51 6 -0.000015094 -0.000043857 -0.000041164 52 1 -0.000001327 0.000001588 0.000004102 53 6 -0.000010804 -0.000066778 -0.000055934 54 1 0.000002549 0.000009560 0.000009063 55 1 0.000002684 0.000007552 0.000008582 56 17 -0.000029862 -0.000207838 -0.000191390 57 1 0.000040947 -0.000011774 0.000040413 58 1 -0.000032446 -0.000108473 -0.000244782 59 1 -0.000001939 -0.000042153 0.000060339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246087 RMS 0.000245286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16174 NET REACTION COORDINATE UP TO THIS POINT = 23.21132 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.596429 0.661614 0.637385 2 6 0 -2.960003 -0.799423 0.104215 3 6 0 -3.943859 -1.182860 -0.876592 4 6 0 -4.005033 -0.425827 -2.126701 5 6 0 -4.564151 0.984361 -1.703827 6 6 0 -3.724885 1.571460 -0.587953 7 1 0 -2.042744 -0.462780 -0.393551 8 1 0 -3.007408 -0.269267 -2.544821 9 1 0 -4.661304 -0.884440 -2.868239 10 1 0 -4.539818 1.609215 -2.599318 11 1 0 -5.613886 0.888044 -1.413584 12 1 0 -2.722501 1.807005 -0.966076 13 6 0 -2.572662 1.241060 1.612164 14 1 0 -1.579311 1.312126 1.167123 15 1 0 -2.899521 2.251056 1.880814 16 1 0 -2.510691 0.662242 2.534758 17 6 0 -4.932329 0.479785 1.356727 18 1 0 -4.858504 -0.226215 2.186803 19 1 0 -5.230676 1.442351 1.779336 20 1 0 -5.744548 0.150863 0.704335 21 6 0 -4.971540 -2.197603 -0.608514 22 1 0 -4.579426 -3.133462 -1.044957 23 1 0 -5.143467 -2.387184 0.451755 24 1 0 -5.903668 -1.989879 -1.138967 25 6 0 -2.631657 -1.825309 1.199289 26 1 0 -3.292899 -1.704576 2.063094 27 1 0 -2.833153 -2.828500 0.810439 28 6 0 -1.171002 -1.791002 1.687744 29 1 0 -0.992902 -0.893586 2.282725 30 1 0 -1.056618 -2.638064 2.376593 31 6 0 0.801682 -0.907793 0.504828 32 1 0 0.695534 -0.066630 1.192393 33 6 0 -0.110025 -1.889298 0.614654 34 6 0 -0.120656 -3.145124 -0.210414 35 1 0 -1.031713 -3.225214 -0.816406 36 1 0 0.725026 -3.207360 -0.894491 37 1 0 -0.097933 -4.031232 0.433888 38 6 0 2.014093 -0.815234 -0.370140 39 1 0 1.917627 0.054527 -1.033512 40 7 0 -5.292868 4.587861 -0.014476 41 1 0 -4.178272 2.522226 -0.271347 42 1 0 2.116040 -1.691539 -1.014670 43 6 0 3.282518 -0.624289 0.487595 44 1 0 3.103348 0.186968 1.200875 45 1 0 3.438668 -1.533686 1.081911 46 6 0 4.532777 -0.319876 -0.300318 47 6 0 5.060494 -1.441768 -1.147955 48 1 0 6.039981 -1.232974 -1.576879 49 1 0 5.148403 -2.355851 -0.551274 50 1 0 4.380417 -1.668610 -1.976528 51 6 0 5.095258 0.894398 -0.191200 52 1 0 4.633563 1.616253 0.479759 53 6 0 6.318321 1.387032 -0.876836 54 1 0 6.130772 2.326272 -1.399226 55 1 0 6.739763 0.673544 -1.581452 56 17 0 7.625041 1.762462 0.321116 57 1 0 -6.286217 4.599581 -0.220788 58 1 0 -5.184336 5.021120 0.896791 59 1 0 -4.852886 5.212622 -0.681999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578086 0.0747892 0.0675344 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.1011142308 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000043 0.000045 0.000058 Rot= 1.000000 -0.000017 0.000012 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96553578 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10647518D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72444344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460858 0.000588661 -0.000268022 2 6 0.000187931 0.000148146 0.000956312 3 6 0.000051833 -0.000052520 -0.000764131 4 6 0.000341537 0.000086203 0.000243491 5 6 0.000115363 -0.000084519 0.000024329 6 6 0.000588429 -0.000968331 -0.000196256 7 1 0.000130776 0.000050284 -0.000056879 8 1 0.000035452 -0.000036144 -0.000068626 9 1 0.000025843 0.000005809 0.000035532 10 1 0.000023402 0.000084004 -0.000133977 11 1 0.000032107 -0.000021498 0.000002918 12 1 -0.000115275 -0.000004775 0.000061998 13 6 -0.001269594 0.000102060 0.000339547 14 1 0.000698382 0.000209219 -0.000200069 15 1 0.000264450 -0.000467902 -0.000140601 16 1 0.000029567 0.000060203 0.000077525 17 6 -0.000028630 -0.000341272 -0.000590038 18 1 -0.000026527 -0.000075981 0.000168135 19 1 0.000019745 0.000124527 0.000053367 20 1 0.000071449 0.000066071 0.000064199 21 6 -0.000019226 -0.000385923 0.000707359 22 1 -0.000151067 0.000232339 0.000253410 23 1 0.000216360 0.000047187 -0.001073182 24 1 -0.000048857 -0.000117906 0.000003927 25 6 -0.000045426 0.000025714 0.000255740 26 1 0.000155788 -0.000054710 -0.000315188 27 1 -0.000014223 -0.000033003 0.000013864 28 6 -0.000088892 -0.000015991 0.000114942 29 1 0.000032797 0.000044384 0.000027128 30 1 -0.000027251 0.000067798 -0.000033024 31 6 -0.000097877 0.000088701 0.000077308 32 1 -0.000000743 0.000005772 0.000000071 33 6 -0.000011072 0.000199752 0.000145347 34 6 0.000103738 0.000084311 0.000167675 35 1 -0.000170319 -0.000005137 -0.000079770 36 1 0.000026651 -0.000012372 0.000029386 37 1 0.000007235 0.000020118 -0.000023314 38 6 -0.000107692 0.000158619 0.000036562 39 1 -0.000000973 -0.000002670 0.000003169 40 7 0.000046532 -0.000074771 0.000488054 41 1 -0.000318163 0.000552422 0.000210767 42 1 0.000001189 -0.000022927 -0.000004795 43 6 -0.000023554 0.000001692 -0.000035576 44 1 -0.000000231 0.000017988 0.000019415 45 1 0.000006443 -0.000014132 0.000016903 46 6 -0.000065149 -0.000016381 -0.000054860 47 6 -0.000179380 0.000036507 -0.000088790 48 1 0.000090388 0.000015137 -0.000027137 49 1 0.000001896 -0.000032232 0.000039455 50 1 -0.000044241 -0.000007341 -0.000051834 51 6 -0.000008760 -0.000026790 -0.000033895 52 1 -0.000002038 0.000002225 -0.000000033 53 6 -0.000016341 -0.000043817 -0.000051197 54 1 -0.000003748 -0.000000827 -0.000000297 55 1 -0.000000787 0.000002271 0.000000416 56 17 -0.000012854 -0.000211649 -0.000180362 57 1 0.000050416 0.000000626 0.000029141 58 1 -0.000024878 -0.000051313 -0.000184575 59 1 0.000028927 0.000054084 -0.000010964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269594 RMS 0.000241146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16050 NET REACTION COORDINATE UP TO THIS POINT = 23.37182 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.600013 0.663138 0.636474 2 6 0 -2.958866 -0.798139 0.108077 3 6 0 -3.939246 -1.183852 -0.878293 4 6 0 -3.998084 -0.426396 -2.127595 5 6 0 -4.559556 0.983278 -1.707071 6 6 0 -3.723824 1.570659 -0.589357 7 1 0 -2.040031 -0.460494 -0.387395 8 1 0 -2.999890 -0.270077 -2.544794 9 1 0 -4.652373 -0.886221 -2.870269 10 1 0 -4.532661 1.607773 -2.603140 11 1 0 -5.609644 0.885726 -1.419680 12 1 0 -2.719556 1.806230 -0.963180 13 6 0 -2.580311 1.242391 1.615045 14 1 0 -1.582557 1.316338 1.174479 15 1 0 -2.906629 2.251119 1.882979 16 1 0 -2.520358 0.663904 2.538175 17 6 0 -4.936643 0.477909 1.351314 18 1 0 -4.864886 -0.227143 2.183066 19 1 0 -5.238236 1.440876 1.772194 20 1 0 -5.746202 0.147749 0.696616 21 6 0 -4.966456 -2.200144 -0.611641 22 1 0 -4.576231 -3.134204 -1.051147 23 1 0 -5.133873 -2.395208 0.444910 24 1 0 -5.900041 -1.992391 -1.139917 25 6 0 -2.631228 -1.825122 1.201608 26 1 0 -3.293420 -1.705929 2.063456 27 1 0 -2.831416 -2.828093 0.811957 28 6 0 -1.171430 -1.789291 1.690851 29 1 0 -0.994123 -0.891048 2.285128 30 1 0 -1.056406 -2.635393 2.380446 31 6 0 0.800362 -0.905019 0.506712 32 1 0 0.694249 -0.063631 1.193863 33 6 0 -0.110563 -1.886977 0.617656 34 6 0 -0.121422 -3.142694 -0.207727 35 1 0 -1.031361 -3.219765 -0.816790 36 1 0 0.726676 -3.207337 -0.888332 37 1 0 -0.103750 -4.028884 0.436429 38 6 0 2.012047 -0.812495 -0.369340 39 1 0 1.915763 0.058305 -1.031356 40 7 0 -5.290858 4.586624 -0.008133 41 1 0 -4.179181 2.522937 -0.272803 42 1 0 2.112199 -1.688107 -1.015199 43 6 0 3.281783 -0.624168 0.487174 44 1 0 3.104427 0.186387 1.201826 45 1 0 3.437560 -1.534533 1.080189 46 6 0 4.531518 -0.320124 -0.301770 47 6 0 5.057500 -1.441755 -1.150860 48 1 0 6.036363 -1.233087 -1.581566 49 1 0 5.146181 -2.356147 -0.554661 50 1 0 4.375706 -1.668031 -1.978325 51 6 0 5.095017 0.893638 -0.192127 52 1 0 4.634359 1.615294 0.479768 53 6 0 6.317977 1.385983 -0.878146 54 1 0 6.130546 2.325344 -1.400361 55 1 0 6.738943 0.672456 -1.583014 56 17 0 7.625081 1.760721 0.319627 57 1 0 -6.283986 4.598771 -0.214785 58 1 0 -5.182726 5.019709 0.902718 59 1 0 -4.850014 5.211780 -0.674932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578635 0.0748103 0.0675649 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.2801585153 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000013 0.000021 Rot= 1.000000 -0.000021 0.000011 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96557172 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10536503D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72416364D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421642 -0.000587060 0.000214226 2 6 -0.000267194 -0.000099470 -0.000974523 3 6 0.000583623 0.000027509 0.000723483 4 6 0.000245764 -0.000175547 -0.000263125 5 6 0.000379325 0.000007905 -0.000329063 6 6 0.000145423 0.000611473 0.000210235 7 1 -0.000181742 0.000000478 0.000082405 8 1 0.000006417 0.000034869 0.000084129 9 1 0.000015649 0.000065053 0.000022241 10 1 -0.000046998 -0.000022972 0.000067873 11 1 -0.000148099 0.000027548 0.000017602 12 1 -0.000351785 0.000000674 0.000017925 13 6 0.000722257 -0.000157639 -0.000085391 14 1 -0.000771788 -0.000123052 0.000212278 15 1 -0.000236709 0.000439940 0.000105734 16 1 -0.000048979 -0.000014759 -0.000071974 17 6 -0.000569166 0.000186952 0.000034802 18 1 0.000058469 0.000103335 -0.000181593 19 1 0.000028677 -0.000195409 -0.000017165 20 1 -0.000034248 -0.000044803 -0.000001625 21 6 0.000410650 0.000213277 -0.001295175 22 1 0.000189262 -0.000189768 -0.000223299 23 1 -0.000345103 -0.000026077 0.001125862 24 1 0.000043878 0.000012971 0.000099250 25 6 0.000012504 0.000196795 -0.000023998 26 1 -0.000229582 0.000025111 0.000383738 27 1 -0.000001551 -0.000096081 -0.000103114 28 6 0.000099521 0.000211455 0.000220630 29 1 -0.000020063 -0.000009074 -0.000009405 30 1 0.000024854 -0.000046831 0.000011775 31 6 0.000011841 0.000130837 0.000063288 32 1 0.000008402 0.000048169 0.000048239 33 6 -0.000034956 0.000017707 0.000107384 34 6 -0.000269803 0.000140635 0.000145798 35 1 0.000167723 -0.000018358 0.000030075 36 1 0.000041511 -0.000004885 -0.000087947 37 1 0.000012890 -0.000032058 0.000019450 38 6 -0.000102989 0.000122929 0.000040831 39 1 0.000003012 -0.000009570 -0.000003843 40 7 0.000213023 -0.000110960 0.000109480 41 1 0.000219879 -0.000439231 -0.000287494 42 1 0.000012609 0.000023312 0.000009133 43 6 -0.000056934 0.000015967 0.000007914 44 1 -0.000000871 -0.000018702 -0.000018134 45 1 0.000000592 0.000007197 -0.000007089 46 6 -0.000061589 -0.000006988 -0.000056402 47 6 -0.000173948 0.000016154 -0.000129117 48 1 0.000016269 0.000006167 0.000005363 49 1 0.000002063 -0.000007248 0.000012812 50 1 0.000010245 0.000003013 -0.000001432 51 6 -0.000017492 -0.000033774 -0.000032057 52 1 0.000000661 -0.000001357 0.000000958 53 6 -0.000019253 -0.000051341 -0.000049455 54 1 0.000003837 0.000006584 0.000006532 55 1 0.000004790 0.000002387 0.000005837 56 17 -0.000018095 -0.000211987 -0.000200893 57 1 -0.000060746 0.000008752 -0.000048128 58 1 0.000022526 0.000072694 0.000259454 59 1 -0.000070101 -0.000052849 -0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295175 RMS 0.000238709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16100 NET REACTION COORDINATE UP TO THIS POINT = 23.53281 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.600564 0.661315 0.636806 2 6 0 -2.958381 -0.798403 0.107765 3 6 0 -3.935469 -1.184369 -0.878161 4 6 0 -3.991030 -0.427241 -2.128233 5 6 0 -4.554348 0.982440 -1.710336 6 6 0 -3.722471 1.570049 -0.589106 7 1 0 -2.039498 -0.458172 -0.384495 8 1 0 -2.990570 -0.269972 -2.540073 9 1 0 -4.641212 -0.887001 -2.874069 10 1 0 -4.523404 1.607082 -2.606259 11 1 0 -5.606480 0.885579 -1.427963 12 1 0 -2.720012 1.808663 -0.961553 13 6 0 -2.584828 1.242309 1.618484 14 1 0 -1.588530 1.317768 1.180386 15 1 0 -2.916800 2.250738 1.886466 16 1 0 -2.527507 0.662384 2.540672 17 6 0 -4.941393 0.476129 1.346483 18 1 0 -4.871974 -0.230566 2.176304 19 1 0 -5.244765 1.437411 1.767732 20 1 0 -5.748041 0.145661 0.688160 21 6 0 -4.962145 -2.202787 -0.617476 22 1 0 -4.567466 -3.135433 -1.059281 23 1 0 -5.136893 -2.398208 0.441378 24 1 0 -5.894016 -1.994396 -1.147554 25 6 0 -2.632183 -1.822690 1.204739 26 1 0 -3.294613 -1.700948 2.067450 27 1 0 -2.832763 -2.826717 0.817018 28 6 0 -1.171896 -1.785878 1.694230 29 1 0 -0.995059 -0.886692 2.287260 30 1 0 -1.056502 -2.631112 2.384882 31 6 0 0.799472 -0.902296 0.508959 32 1 0 0.694462 -0.060829 1.196680 33 6 0 -0.111411 -1.884365 0.620687 34 6 0 -0.123063 -3.140204 -0.204409 35 1 0 -1.030407 -3.215350 -0.816790 36 1 0 0.727063 -3.206977 -0.882623 37 1 0 -0.109533 -4.026342 0.440015 38 6 0 2.010047 -0.809661 -0.368424 39 1 0 1.913665 0.062324 -1.028876 40 7 0 -5.288603 4.584868 -0.002661 41 1 0 -4.180227 2.520668 -0.276004 42 1 0 2.108566 -1.684164 -1.015939 43 6 0 3.280876 -0.623879 0.486925 44 1 0 3.105209 0.185863 1.202827 45 1 0 3.436236 -1.535267 1.078448 46 6 0 4.530076 -0.320286 -0.303007 47 6 0 5.054052 -1.441734 -1.153577 48 1 0 6.032272 -1.233381 -1.586028 49 1 0 5.143138 -2.356617 -0.558166 50 1 0 4.370663 -1.667000 -1.980079 51 6 0 5.094652 0.892928 -0.193041 52 1 0 4.635198 1.614450 0.479810 53 6 0 6.317500 1.384792 -0.879600 54 1 0 6.130283 2.324159 -1.401893 55 1 0 6.738074 0.671007 -1.584458 56 17 0 7.624930 1.759317 0.317837 57 1 0 -6.281896 4.599895 -0.208849 58 1 0 -5.178798 5.013937 0.910829 59 1 0 -4.847829 5.211964 -0.667538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579978 0.0748348 0.0676024 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.5165510326 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000069 0.000058 0.000025 Rot= 1.000000 -0.000026 0.000014 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96560517 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10423314D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72502830D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705512 0.000396209 -0.000244670 2 6 0.000333002 0.000163833 0.001088021 3 6 -0.000315945 -0.000311344 -0.000817592 4 6 0.000615566 0.000118511 -0.000034456 5 6 0.000134142 -0.000048937 -0.000142814 6 6 -0.000591315 -0.000241966 -0.000201205 7 1 0.000156368 -0.000070546 -0.000151063 8 1 -0.000141933 0.000002005 -0.000027406 9 1 -0.000110658 -0.000090346 -0.000032106 10 1 -0.000020255 -0.000050512 0.000097374 11 1 0.000251880 0.000000829 -0.000002527 12 1 0.000650292 0.000013204 -0.000106085 13 6 -0.001186367 0.000152830 0.000444383 14 1 0.000575070 0.000136546 -0.000193446 15 1 0.000251564 -0.000412984 -0.000123914 16 1 0.000099979 0.000051835 0.000101907 17 6 0.000165191 -0.000414054 -0.000551009 18 1 0.000001013 -0.000091986 0.000192320 19 1 -0.000044328 0.000279325 0.000105543 20 1 0.000040109 0.000072248 0.000001020 21 6 0.000326890 -0.000501483 0.000957632 22 1 -0.000249162 0.000393436 0.000399146 23 1 0.000358063 0.000039291 -0.001144258 24 1 -0.000128093 0.000025738 -0.000265568 25 6 -0.000041333 -0.000079924 0.000231917 26 1 0.000139889 -0.000038013 -0.000298067 27 1 0.000049161 0.000085249 0.000085468 28 6 -0.000108752 0.000142773 0.000098254 29 1 -0.000008555 -0.000033469 -0.000018616 30 1 0.000001792 -0.000025912 -0.000008481 31 6 -0.000094618 0.000164261 0.000178143 32 1 -0.000017358 -0.000112772 -0.000092163 33 6 -0.000029547 0.000180568 0.000174658 34 6 0.000112900 0.000103923 0.000134688 35 1 -0.000130431 -0.000012096 -0.000055406 36 1 -0.000016653 -0.000012480 0.000040622 37 1 0.000022567 0.000006865 -0.000018895 38 6 -0.000085363 0.000162492 0.000043461 39 1 0.000011595 -0.000011664 0.000000673 40 7 0.000117488 0.000091239 0.000673399 41 1 -0.000122392 0.000228984 0.000304580 42 1 0.000012435 -0.000019765 -0.000000589 43 6 -0.000021943 -0.000013590 -0.000026685 44 1 -0.000004200 0.000004949 0.000005961 45 1 0.000002721 0.000006324 0.000007947 46 6 -0.000056129 -0.000013945 -0.000066410 47 6 -0.000171799 0.000019057 -0.000184183 48 1 -0.000008828 0.000000258 0.000034010 49 1 0.000006535 0.000006096 0.000010300 50 1 0.000031794 0.000003087 0.000025494 51 6 -0.000007629 -0.000033343 -0.000027172 52 1 -0.000002706 0.000003882 0.000002952 53 6 -0.000014826 -0.000047684 -0.000053888 54 1 -0.000002813 0.000002613 0.000004723 55 1 0.000000513 0.000006518 0.000010373 56 17 -0.000007154 -0.000214236 -0.000200460 57 1 -0.000012160 -0.000028966 0.000074320 58 1 -0.000076970 -0.000173365 -0.000465985 59 1 0.000067205 0.000040405 0.000025834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186367 RMS 0.000261034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16040 NET REACTION COORDINATE UP TO THIS POINT = 23.69321 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.604359 0.661671 0.635971 2 6 0 -2.957297 -0.797288 0.110613 3 6 0 -3.931004 -1.185794 -0.880760 4 6 0 -3.983837 -0.428085 -2.130689 5 6 0 -4.549184 0.981263 -1.713872 6 6 0 -3.722137 1.570439 -0.590370 7 1 0 -2.036936 -0.457675 -0.380625 8 1 0 -2.983185 -0.270239 -2.540960 9 1 0 -4.632945 -0.888586 -2.877483 10 1 0 -4.517556 1.605598 -2.609315 11 1 0 -5.600766 0.882624 -1.433347 12 1 0 -2.715186 1.807381 -0.957538 13 6 0 -2.592701 1.243087 1.622090 14 1 0 -1.593281 1.320167 1.187561 15 1 0 -2.924484 2.250501 1.889165 16 1 0 -2.536838 0.663775 2.545032 17 6 0 -4.945556 0.473576 1.341560 18 1 0 -4.878187 -0.233049 2.172167 19 1 0 -5.251448 1.435178 1.762124 20 1 0 -5.750157 0.143128 0.680695 21 6 0 -4.956986 -2.203817 -0.619802 22 1 0 -4.565134 -3.135836 -1.061633 23 1 0 -5.128220 -2.402006 0.435956 24 1 0 -5.889124 -1.994745 -1.152075 25 6 0 -2.632093 -1.821728 1.207423 26 1 0 -3.295389 -1.699981 2.068728 27 1 0 -2.831116 -2.825843 0.820374 28 6 0 -1.172320 -1.783585 1.697358 29 1 0 -0.996352 -0.883830 2.289601 30 1 0 -1.056216 -2.628336 2.388535 31 6 0 0.798374 -0.899860 0.510770 32 1 0 0.692864 -0.058223 1.197493 33 6 0 -0.112002 -1.882177 0.623611 34 6 0 -0.123687 -3.138172 -0.201303 35 1 0 -1.029753 -3.211421 -0.816421 36 1 0 0.728458 -3.207054 -0.876659 37 1 0 -0.114085 -4.024142 0.443404 38 6 0 2.008335 -0.807410 -0.367544 39 1 0 1.912165 0.065200 -1.027142 40 7 0 -5.287230 4.583841 0.003870 41 1 0 -4.180751 2.520772 -0.275664 42 1 0 2.105546 -1.681438 -1.015899 43 6 0 3.280177 -0.623572 0.486623 44 1 0 3.105956 0.185706 1.203402 45 1 0 3.435293 -1.535525 1.077278 46 6 0 4.528810 -0.320437 -0.304378 47 6 0 5.051220 -1.441643 -1.156193 48 1 0 6.029465 -1.233828 -1.588396 49 1 0 5.139603 -2.357078 -0.561608 50 1 0 4.367585 -1.665540 -1.982641 51 6 0 5.094461 0.892231 -0.193912 52 1 0 4.636114 1.613602 0.479880 53 6 0 6.317176 1.383715 -0.880967 54 1 0 6.130067 2.323207 -1.403082 55 1 0 6.737214 0.669842 -1.586035 56 17 0 7.625105 1.757574 0.316100 57 1 0 -6.280557 4.599146 -0.201987 58 1 0 -5.177445 5.012697 0.916511 59 1 0 -4.845319 5.210608 -0.660635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580334 0.0748511 0.0676312 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.6625327212 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 0.000014 0.000072 Rot= 1.000000 -0.000019 0.000010 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96564388 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10296700D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72425897D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305321 -0.000175279 0.000092286 2 6 -0.000115563 -0.000013554 -0.000633165 3 6 0.000695428 0.000345187 0.000511404 4 6 0.000218086 -0.000134314 0.000043600 5 6 0.000406385 -0.000099483 -0.000022477 6 6 0.000741383 -0.000179225 0.000100347 7 1 -0.000126115 0.000021909 0.000132880 8 1 0.000077781 -0.000009609 -0.000038544 9 1 0.000036944 0.000060518 0.000032388 10 1 0.000006783 0.000131686 -0.000212455 11 1 -0.000327156 -0.000011361 0.000049953 12 1 -0.000656984 0.000004421 0.000119400 13 6 0.000189376 -0.000231230 -0.000050428 14 1 -0.000342417 -0.000022773 0.000106008 15 1 -0.000140501 0.000308959 0.000030001 16 1 -0.000035633 -0.000021990 -0.000104318 17 6 -0.000575790 0.000065753 -0.000132679 18 1 0.000039763 0.000059002 -0.000088066 19 1 0.000017927 -0.000131840 -0.000005508 20 1 0.000012433 -0.000006561 0.000060298 21 6 -0.000415340 0.000223589 -0.001435147 22 1 0.000250334 -0.000324824 -0.000223197 23 1 -0.000329203 0.000024804 0.000817072 24 1 0.000450766 -0.000171380 0.000484812 25 6 0.000008688 0.000215019 0.000111533 26 1 -0.000028375 -0.000023178 0.000075624 27 1 -0.000059971 -0.000133128 -0.000106298 28 6 0.000004612 0.000078838 0.000140080 29 1 0.000025411 0.000032889 0.000022835 30 1 0.000003389 0.000004178 -0.000010698 31 6 -0.000052860 0.000030191 -0.000002163 32 1 0.000015717 0.000117972 0.000099587 33 6 -0.000035275 0.000106402 0.000149646 34 6 -0.000106588 0.000076744 0.000149304 35 1 0.000063944 -0.000015286 0.000027108 36 1 -0.000016457 0.000000823 -0.000013026 37 1 0.000020579 -0.000005403 -0.000024657 38 6 -0.000100099 0.000121565 0.000050778 39 1 -0.000001792 -0.000000119 -0.000007666 40 7 0.000119754 -0.000157780 0.000124417 41 1 0.000019453 0.000012901 -0.000179462 42 1 0.000006607 -0.000016844 -0.000010593 43 6 -0.000035557 0.000023863 -0.000004792 44 1 0.000001953 0.000009025 0.000004763 45 1 0.000007894 -0.000015618 0.000009016 46 6 -0.000066604 0.000003749 -0.000032831 47 6 -0.000181536 0.000030057 -0.000057703 48 1 0.000094499 0.000014639 -0.000036240 49 1 0.000003837 -0.000022328 0.000026161 50 1 -0.000038255 -0.000004042 -0.000052137 51 6 -0.000018021 -0.000028326 -0.000023921 52 1 0.000001584 -0.000004118 -0.000003634 53 6 -0.000022215 -0.000044001 -0.000046097 54 1 0.000003459 0.000003269 0.000004851 55 1 0.000004399 0.000002524 0.000000589 56 17 -0.000001541 -0.000211423 -0.000205457 57 1 0.000011664 0.000010286 -0.000046699 58 1 0.000029611 0.000090802 0.000254620 59 1 -0.000065916 -0.000016546 -0.000021303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435147 RMS 0.000212335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15905 NET REACTION COORDINATE UP TO THIS POINT = 23.85226 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606370 0.661391 0.636230 2 6 0 -2.955895 -0.796707 0.111439 3 6 0 -3.926430 -1.185587 -0.880584 4 6 0 -3.977197 -0.428767 -2.130969 5 6 0 -4.544427 0.980459 -1.717014 6 6 0 -3.721082 1.569147 -0.590326 7 1 0 -2.034980 -0.454367 -0.375736 8 1 0 -2.975742 -0.270970 -2.539912 9 1 0 -4.624222 -0.890326 -2.878877 10 1 0 -4.507519 1.604948 -2.613415 11 1 0 -5.598611 0.882292 -1.442042 12 1 0 -2.716057 1.809293 -0.955429 13 6 0 -2.598382 1.243757 1.624729 14 1 0 -1.598349 1.322824 1.193543 15 1 0 -2.934388 2.251099 1.890811 16 1 0 -2.544886 0.663971 2.547355 17 6 0 -4.951049 0.472640 1.337087 18 1 0 -4.885521 -0.234745 2.166764 19 1 0 -5.259336 1.433310 1.757239 20 1 0 -5.752641 0.141313 0.673146 21 6 0 -4.952364 -2.207472 -0.626561 22 1 0 -4.555267 -3.138496 -1.070397 23 1 0 -5.128757 -2.406320 0.430879 24 1 0 -5.882714 -1.998431 -1.157002 25 6 0 -2.632189 -1.820410 1.209340 26 1 0 -3.296486 -1.698596 2.069689 27 1 0 -2.831463 -2.825031 0.822179 28 6 0 -1.172965 -1.781329 1.700634 29 1 0 -0.997553 -0.880825 2.292438 30 1 0 -1.056497 -2.625507 2.392446 31 6 0 0.797102 -0.897056 0.513043 32 1 0 0.692553 -0.054908 1.200006 33 6 0 -0.112719 -1.879739 0.627100 34 6 0 -0.124378 -3.135979 -0.197314 35 1 0 -1.028829 -3.208380 -0.814772 36 1 0 0.729454 -3.206229 -0.870410 37 1 0 -0.117372 -4.021607 0.447981 38 6 0 2.006306 -0.804939 -0.366397 39 1 0 1.910276 0.068374 -1.025099 40 7 0 -5.284627 4.582338 0.009684 41 1 0 -4.181654 2.519939 -0.278878 42 1 0 2.101947 -1.678474 -1.015722 43 6 0 3.279307 -0.623176 0.486551 44 1 0 3.106802 0.185584 1.204369 45 1 0 3.434210 -1.535927 1.076091 46 6 0 4.527377 -0.320529 -0.305538 47 6 0 5.047890 -1.441426 -1.158991 48 1 0 6.026373 -1.234497 -1.591506 49 1 0 5.135115 -2.357878 -0.565769 50 1 0 4.363508 -1.663054 -1.985617 51 6 0 5.094106 0.891588 -0.194760 52 1 0 4.637022 1.612805 0.480032 53 6 0 6.316617 1.382645 -0.882473 54 1 0 6.129650 2.322284 -1.404377 55 1 0 6.736056 0.668709 -1.587852 56 17 0 7.625121 1.755914 0.314114 57 1 0 -6.278074 4.598947 -0.195236 58 1 0 -5.173488 5.007357 0.924748 59 1 0 -4.843996 5.212169 -0.652823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581155 0.0748739 0.0676642 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.8331453871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000060 0.000043 0.000020 Rot= 1.000000 -0.000023 0.000014 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96567653 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10149622D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72559608D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269933 -0.000030385 -0.000121303 2 6 -0.000093609 -0.000088599 0.000513545 3 6 -0.000212192 -0.000523292 -0.000581096 4 6 0.000277459 -0.000020226 -0.000221311 5 6 0.000026832 0.000130784 -0.000455235 6 6 -0.000639339 0.000443482 -0.000080910 7 1 0.000055991 0.000034573 -0.000148195 8 1 -0.000025151 0.000029763 0.000082664 9 1 0.000025773 0.000031808 0.000039602 10 1 -0.000091701 -0.000198032 0.000387054 11 1 0.000387379 0.000049726 -0.000041028 12 1 0.000504605 -0.000032871 -0.000111711 13 6 -0.000489469 0.000284982 0.000372805 14 1 -0.000006578 0.000032879 -0.000058685 15 1 0.000186630 -0.000259341 -0.000039639 16 1 0.000033965 0.000009632 0.000028391 17 6 0.000032837 -0.000204112 -0.000421886 18 1 0.000008390 -0.000055808 0.000131293 19 1 0.000037680 0.000041912 0.000015770 20 1 -0.000001657 0.000027522 -0.000009180 21 6 0.001336011 -0.000487546 0.001153471 22 1 -0.000319655 0.000640943 0.000424107 23 1 0.000227058 -0.000023770 -0.000836891 24 1 -0.000659643 0.000144839 -0.000661587 25 6 -0.000046280 -0.000156115 -0.000022948 26 1 -0.000094873 0.000034546 0.000138287 27 1 0.000105500 0.000167233 0.000064600 28 6 0.000012912 0.000218287 0.000248279 29 1 -0.000047623 -0.000098852 -0.000063225 30 1 -0.000015559 0.000001041 -0.000025814 31 6 0.000010294 0.000235935 0.000188816 32 1 -0.000011709 -0.000113578 -0.000087924 33 6 -0.000002807 0.000113151 0.000108146 34 6 0.000014652 0.000019000 0.000159314 35 1 0.000012757 -0.000014635 0.000020647 36 1 -0.000029622 -0.000021427 -0.000021748 37 1 0.000009341 0.000016509 -0.000064351 38 6 -0.000091348 0.000114075 0.000044682 39 1 -0.000000995 -0.000007157 -0.000000812 40 7 0.000218944 0.000101275 0.000565839 41 1 0.000009566 -0.000181467 0.000070401 42 1 0.000011538 0.000009634 0.000003805 43 6 -0.000033480 0.000005096 0.000003760 44 1 -0.000007942 -0.000007686 -0.000007363 45 1 -0.000001526 0.000005828 0.000002826 46 6 -0.000054284 -0.000012282 -0.000055048 47 6 -0.000164972 0.000034587 -0.000158883 48 1 -0.000001379 0.000003159 0.000020544 49 1 0.000002749 -0.000005023 0.000019371 50 1 0.000013985 0.000000003 0.000013224 51 6 -0.000008682 -0.000024119 -0.000019680 52 1 -0.000003924 0.000004037 0.000000591 53 6 -0.000019368 -0.000039377 -0.000046667 54 1 -0.000002096 0.000003697 0.000002100 55 1 0.000001707 0.000002250 0.000009507 56 17 0.000009802 -0.000214189 -0.000209224 57 1 -0.000075177 -0.000022369 0.000034240 58 1 -0.000067009 -0.000131590 -0.000336843 59 1 0.000015228 -0.000018339 0.000041507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336011 RMS 0.000241141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16159 NET REACTION COORDINATE UP TO THIS POINT = 24.01385 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607901 0.660392 0.634761 2 6 0 -2.956159 -0.796790 0.112772 3 6 0 -3.922880 -1.187493 -0.883253 4 6 0 -3.969709 -0.429387 -2.133110 5 6 0 -4.539299 0.979440 -1.720415 6 6 0 -3.720210 1.570014 -0.591730 7 1 0 -2.034522 -0.453840 -0.373345 8 1 0 -2.965786 -0.270277 -2.535824 9 1 0 -4.612240 -0.890141 -2.884825 10 1 0 -4.502889 1.603499 -2.615346 11 1 0 -5.592416 0.879777 -1.446806 12 1 0 -2.712566 1.809411 -0.953308 13 6 0 -2.604449 1.243858 1.627988 14 1 0 -1.604008 1.324946 1.199188 15 1 0 -2.941714 2.249400 1.895133 16 1 0 -2.552770 0.662804 2.550012 17 6 0 -4.954065 0.469338 1.330939 18 1 0 -4.891156 -0.238576 2.161032 19 1 0 -5.264531 1.429355 1.751044 20 1 0 -5.753595 0.138299 0.664197 21 6 0 -4.947173 -2.207846 -0.628037 22 1 0 -4.552549 -3.137766 -1.070831 23 1 0 -5.123657 -2.408654 0.426663 24 1 0 -5.878064 -1.999424 -1.164921 25 6 0 -2.633146 -1.818798 1.212549 26 1 0 -3.297593 -1.695294 2.073441 27 1 0 -2.830390 -2.823645 0.827221 28 6 0 -1.173712 -1.777772 1.703863 29 1 0 -0.999641 -0.876394 2.293859 30 1 0 -1.057067 -2.620674 2.397003 31 6 0 0.796289 -0.894467 0.515226 32 1 0 0.691683 -0.052163 1.201523 33 6 0 -0.113461 -1.877221 0.630125 34 6 0 -0.125617 -3.133978 -0.193824 35 1 0 -1.029147 -3.205089 -0.812884 36 1 0 0.729207 -3.206089 -0.865661 37 1 0 -0.121382 -4.019349 0.451614 38 6 0 2.004544 -0.802541 -0.365371 39 1 0 1.908405 0.071608 -1.022938 40 7 0 -5.283472 4.580979 0.016648 41 1 0 -4.182804 2.518890 -0.279891 42 1 0 2.098660 -1.675375 -1.015824 43 6 0 3.278557 -0.622849 0.486426 44 1 0 3.107463 0.185339 1.205193 45 1 0 3.433114 -1.536330 1.074915 46 6 0 4.526038 -0.320616 -0.306707 47 6 0 5.044455 -1.441220 -1.161811 48 1 0 6.022686 -1.234890 -1.595338 49 1 0 5.131334 -2.358337 -0.569465 50 1 0 4.358759 -1.661320 -1.987861 51 6 0 5.093848 0.890947 -0.195457 52 1 0 4.637930 1.611979 0.480326 53 6 0 6.316163 1.381602 -0.883780 54 1 0 6.129299 2.321321 -1.405596 55 1 0 6.734992 0.667494 -1.589352 56 17 0 7.625257 1.754252 0.312339 57 1 0 -6.277009 4.598327 -0.187942 58 1 0 -5.172139 5.003825 0.932092 59 1 0 -4.842447 5.211922 -0.644388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582304 0.0748952 0.0676987 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.1111056724 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 0.000032 0.000084 Rot= 1.000000 -0.000023 0.000009 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96570840 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99783384D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72465970D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299208 0.000194819 0.000099273 2 6 0.000328812 0.000292000 -0.000038432 3 6 0.000517555 0.000389570 0.000353900 4 6 0.000680909 0.000085193 0.000014252 5 6 0.000472814 -0.000269730 0.000180018 6 6 0.000416584 -0.000573824 0.000023625 7 1 0.000035475 -0.000089744 0.000053223 8 1 -0.000167002 -0.000008599 -0.000054942 9 1 -0.000158697 -0.000104159 -0.000081931 10 1 0.000058434 0.000270866 -0.000463191 11 1 -0.000442042 -0.000063536 0.000091153 12 1 -0.000212874 0.000066646 0.000050533 13 6 -0.000488317 -0.000443483 0.000088454 14 1 0.000324680 0.000046025 -0.000053226 15 1 -0.000134785 0.000319359 -0.000024292 16 1 0.000073122 -0.000019836 -0.000049934 17 6 -0.000381279 -0.000155930 -0.000057770 18 1 0.000033622 0.000110762 -0.000172870 19 1 -0.000008374 0.000043233 0.000020013 20 1 0.000045066 0.000003816 0.000057651 21 6 -0.001428278 0.000269070 -0.001663129 22 1 0.000363311 -0.000555511 -0.000259390 23 1 -0.000218351 0.000088147 0.000610560 24 1 0.000973998 -0.000283987 0.000839412 25 6 -0.000007829 0.000369038 0.000326350 26 1 0.000140093 -0.000080293 -0.000289092 27 1 -0.000133582 -0.000283154 -0.000087842 28 6 -0.000100377 0.000002208 -0.000016230 29 1 0.000078747 0.000134161 0.000087153 30 1 0.000038157 -0.000056883 0.000020015 31 6 -0.000124182 0.000021231 0.000050411 32 1 -0.000000495 0.000031656 0.000027995 33 6 -0.000024163 0.000120184 0.000161791 34 6 0.000010997 0.000139048 0.000099331 35 1 0.000022371 -0.000006409 0.000029719 36 1 -0.000075998 0.000008098 0.000048116 37 1 0.000030188 -0.000037338 0.000000601 38 6 -0.000076296 0.000114916 0.000057082 39 1 0.000012951 -0.000005350 -0.000002682 40 7 0.000101109 -0.000122990 0.000244082 41 1 -0.000044107 0.000221046 0.000042742 42 1 0.000012651 -0.000006370 0.000001533 43 6 -0.000033114 0.000007982 -0.000007309 44 1 0.000001423 0.000001597 0.000002252 45 1 0.000005770 0.000003902 0.000001846 46 6 -0.000054908 0.000003369 -0.000050681 47 6 -0.000160710 0.000012479 -0.000174650 48 1 -0.000038775 -0.000007265 0.000037471 49 1 0.000009089 0.000019744 -0.000010200 50 1 0.000053806 0.000006058 0.000047463 51 6 -0.000010723 -0.000028236 -0.000019521 52 1 0.000000480 0.000000400 0.000002821 53 6 -0.000019313 -0.000042949 -0.000049139 54 1 0.000004011 0.000003897 0.000008155 55 1 0.000004850 0.000005049 0.000008831 56 17 0.000011236 -0.000211519 -0.000219890 57 1 -0.000026746 -0.000008383 -0.000007545 58 1 -0.000001097 0.000043134 0.000109569 59 1 0.000009307 0.000016773 -0.000043506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663129 RMS 0.000262849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16017 NET REACTION COORDINATE UP TO THIS POINT = 24.17402 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.611776 0.661129 0.635511 2 6 0 -2.954121 -0.794973 0.114768 3 6 0 -3.917984 -1.186945 -0.883400 4 6 0 -3.962668 -0.429773 -2.134326 5 6 0 -4.534798 0.978522 -1.723795 6 6 0 -3.719921 1.568685 -0.591572 7 1 0 -2.031118 -0.451451 -0.368493 8 1 0 -2.959153 -0.269847 -2.536602 9 1 0 -4.604166 -0.892607 -2.886523 10 1 0 -4.493196 1.603205 -2.619952 11 1 0 -5.590355 0.878240 -1.455460 12 1 0 -2.711465 1.809911 -0.949257 13 6 0 -2.611506 1.245146 1.630961 14 1 0 -1.607915 1.329078 1.206405 15 1 0 -2.952518 2.251072 1.896289 16 1 0 -2.560914 0.664678 2.553286 17 6 0 -4.959349 0.467862 1.327649 18 1 0 -4.896893 -0.241049 2.155741 19 1 0 -5.272047 1.427110 1.747847 20 1 0 -5.756024 0.135858 0.658121 21 6 0 -4.943396 -2.211044 -0.635332 22 1 0 -4.542726 -3.141350 -1.078172 23 1 0 -5.123451 -2.411011 0.420908 24 1 0 -5.871296 -2.002545 -1.169575 25 6 0 -2.632980 -1.817244 1.214618 26 1 0 -3.298853 -1.693776 2.073341 27 1 0 -2.831557 -2.823191 0.829654 28 6 0 -1.174049 -1.775980 1.706906 29 1 0 -0.999659 -0.873450 2.296338 30 1 0 -1.056740 -2.618268 2.400844 31 6 0 0.795031 -0.892385 0.516873 32 1 0 0.690080 -0.049510 1.202314 33 6 0 -0.113886 -1.875603 0.633192 34 6 0 -0.125596 -3.132667 -0.189897 35 1 0 -1.028624 -3.204141 -0.809688 36 1 0 0.729881 -3.205257 -0.860642 37 1 0 -0.121840 -4.017644 0.456349 38 6 0 2.002893 -0.800563 -0.364299 39 1 0 1.906971 0.074167 -1.021105 40 7 0 -5.281556 4.579529 0.021980 41 1 0 -4.183763 2.518530 -0.281531 42 1 0 2.096033 -1.672886 -1.015482 43 6 0 3.277802 -0.622415 0.486429 44 1 0 3.108086 0.185389 1.205938 45 1 0 3.432301 -1.536371 1.074142 46 6 0 4.524703 -0.320635 -0.307830 47 6 0 5.041345 -1.440965 -1.164333 48 1 0 6.019688 -1.235391 -1.597535 49 1 0 5.127069 -2.358888 -0.573193 50 1 0 4.355471 -1.659145 -1.990529 51 6 0 5.093689 0.890340 -0.196195 52 1 0 4.639113 1.611223 0.480671 53 6 0 6.315792 1.380520 -0.885243 54 1 0 6.129043 2.320372 -1.406862 55 1 0 6.733946 0.666286 -1.591082 56 17 0 7.625594 1.752570 0.310239 57 1 0 -6.275327 4.597362 -0.181467 58 1 0 -5.169444 4.999476 0.938971 59 1 0 -4.841110 5.212704 -0.637499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582459 0.0749091 0.0677243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.1502915140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 0.000025 0.000042 Rot= 1.000000 -0.000017 0.000014 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96574092 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98238311D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72564332D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392362 -0.000290184 -0.000193118 2 6 -0.000200753 -0.000303600 -0.000087436 3 6 -0.000050651 -0.000342320 -0.000503008 4 6 0.000079689 -0.000187248 0.000013586 5 6 0.000130391 0.000186993 -0.000441339 6 6 -0.000168546 0.000564107 -0.000128422 7 1 -0.000146202 0.000085200 0.000031063 8 1 0.000136182 0.000011056 -0.000008379 9 1 0.000107824 0.000103410 0.000150900 10 1 -0.000110060 -0.000227925 0.000433082 11 1 0.000290201 0.000081473 -0.000039341 12 1 -0.000124043 -0.000070910 -0.000009053 13 6 0.000139330 0.000555594 0.000162072 14 1 -0.000661121 -0.000074681 0.000079480 15 1 0.000188281 -0.000284224 -0.000023596 16 1 -0.000038630 -0.000054329 0.000036759 17 6 -0.000285062 0.000008512 -0.000520851 18 1 -0.000006037 -0.000190646 0.000348697 19 1 -0.000038344 -0.000003101 0.000028858 20 1 -0.000035003 0.000060679 0.000021429 21 6 0.001818294 -0.000544196 0.001012854 22 1 -0.000400188 0.000818768 0.000449255 23 1 0.000099969 -0.000066354 -0.000616708 24 1 -0.000862916 0.000136750 -0.000764642 25 6 -0.000037867 -0.000325364 -0.000117613 26 1 -0.000070087 0.000049015 0.000266414 27 1 0.000153188 0.000387387 0.000059177 28 6 0.000023552 0.000293205 0.000270437 29 1 -0.000079111 -0.000210101 -0.000116654 30 1 -0.000019754 -0.000001775 -0.000033363 31 6 -0.000012096 0.000107787 0.000054224 32 1 0.000015536 0.000066644 0.000067408 33 6 -0.000068946 0.000098892 0.000151026 34 6 -0.000014639 -0.000043141 0.000186909 35 1 0.000040777 -0.000014571 0.000042148 36 1 -0.000029517 -0.000010788 -0.000028118 37 1 0.000009502 0.000027866 -0.000078004 38 6 -0.000085823 0.000130200 0.000041244 39 1 -0.000000801 -0.000006635 -0.000008665 40 7 0.000165691 0.000011174 0.000425162 41 1 0.000065775 -0.000198846 -0.000081433 42 1 0.000010219 -0.000035142 -0.000027183 43 6 -0.000031336 0.000024543 0.000007532 44 1 -0.000003175 0.000009650 0.000003806 45 1 0.000004349 -0.000014203 0.000008044 46 6 -0.000067943 0.000011047 -0.000025377 47 6 -0.000179171 0.000033852 -0.000086663 48 1 0.000066684 0.000007566 -0.000017692 49 1 0.000010385 -0.000011404 0.000021141 50 1 -0.000020282 -0.000005192 -0.000029412 51 6 -0.000017999 -0.000024168 -0.000006040 52 1 -0.000000613 -0.000003264 -0.000008045 53 6 -0.000024344 -0.000038379 -0.000040838 54 1 0.000001017 0.000002070 0.000002871 55 1 0.000005047 0.000003564 0.000004214 56 17 0.000021019 -0.000213208 -0.000218240 57 1 -0.000015942 0.000001315 -0.000033713 58 1 -0.000014372 -0.000035518 -0.000119669 59 1 -0.000053892 -0.000046902 0.000032821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818294 RMS 0.000259523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15972 NET REACTION COORDINATE UP TO THIS POINT = 24.33374 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.612973 0.659932 0.634302 2 6 0 -2.953638 -0.795177 0.115132 3 6 0 -3.913875 -1.188495 -0.885772 4 6 0 -3.956162 -0.430652 -2.135445 5 6 0 -4.529936 0.977754 -1.726819 6 6 0 -3.719604 1.569684 -0.592543 7 1 0 -2.030587 -0.448807 -0.364812 8 1 0 -2.951262 -0.270541 -2.535164 9 1 0 -4.595278 -0.893334 -2.889106 10 1 0 -4.487141 1.601569 -2.622208 11 1 0 -5.585657 0.877023 -1.461559 12 1 0 -2.711497 1.812249 -0.948210 13 6 0 -2.617191 1.245188 1.634135 14 1 0 -1.615584 1.329029 1.210649 15 1 0 -2.959351 2.249479 1.899908 16 1 0 -2.569384 0.663002 2.555994 17 6 0 -4.964537 0.466572 1.321677 18 1 0 -4.906414 -0.242204 2.152082 19 1 0 -5.280729 1.425931 1.739762 20 1 0 -5.758723 0.134681 0.648764 21 6 0 -4.936851 -2.212546 -0.637634 22 1 0 -4.537631 -3.140364 -1.080317 23 1 0 -5.119344 -2.415075 0.415986 24 1 0 -5.865786 -2.005973 -1.178733 25 6 0 -2.633358 -1.816045 1.216659 26 1 0 -3.299233 -1.691716 2.076028 27 1 0 -2.829592 -2.821039 0.831850 28 6 0 -1.174830 -1.773367 1.709997 29 1 0 -1.002083 -0.870983 2.299038 30 1 0 -1.057541 -2.615448 2.404253 31 6 0 0.794042 -0.889694 0.519222 32 1 0 0.690368 -0.046371 1.205164 33 6 0 -0.114667 -1.873113 0.636549 34 6 0 -0.126105 -3.130975 -0.185524 35 1 0 -1.029338 -3.203855 -0.804706 36 1 0 0.729087 -3.203636 -0.856748 37 1 0 -0.121394 -4.015054 0.461743 38 6 0 2.001089 -0.798413 -0.363242 39 1 0 1.905225 0.076954 -1.019218 40 7 0 -5.279869 4.578779 0.028853 41 1 0 -4.185233 2.517919 -0.283182 42 1 0 2.092601 -1.670383 -1.015307 43 6 0 3.277041 -0.622144 0.486391 44 1 0 3.108806 0.185156 1.206875 45 1 0 3.431331 -1.536872 1.073043 46 6 0 4.523364 -0.320734 -0.308858 47 6 0 5.037951 -1.440647 -1.167222 48 1 0 6.016469 -1.236019 -1.600778 49 1 0 5.122406 -2.359722 -0.577678 50 1 0 4.351231 -1.656281 -1.993550 51 6 0 5.093417 0.889679 -0.196817 52 1 0 4.640145 1.610364 0.481099 53 6 0 6.315253 1.379449 -0.886615 54 1 0 6.128570 2.319382 -1.408124 55 1 0 6.732746 0.665105 -1.592763 56 17 0 7.625712 1.750949 0.308314 57 1 0 -6.273794 4.597447 -0.173767 58 1 0 -5.166720 4.995276 0.947284 59 1 0 -4.840219 5.214233 -0.628736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582994 0.0749304 0.0677549 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.3558216604 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000095 0.000034 0.000060 Rot= 1.000000 -0.000024 0.000011 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96577292 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96931823D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72549862D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776164 0.000348818 0.000222916 2 6 -0.000098839 0.000215274 0.000403539 3 6 0.000413205 0.000202157 0.000411960 4 6 0.000417401 0.000098163 -0.000346838 5 6 0.000116749 -0.000125714 -0.000050951 6 6 0.000017306 -0.000559477 0.000048803 7 1 0.000209979 -0.000016033 -0.000176103 8 1 -0.000082508 0.000009334 0.000049385 9 1 -0.000076989 0.000009210 -0.000099055 10 1 0.000010988 0.000132355 -0.000189504 11 1 -0.000068260 -0.000039523 0.000048200 12 1 0.000348677 0.000047248 -0.000040007 13 6 -0.001035116 -0.000643728 0.000308667 14 1 0.000846953 0.000144236 -0.000151067 15 1 -0.000071053 0.000287242 0.000003655 16 1 0.000104737 0.000100867 -0.000190399 17 6 -0.000101121 -0.000392304 -0.000091170 18 1 0.000034159 0.000336349 -0.000432850 19 1 0.000222771 -0.000095714 -0.000042583 20 1 0.000127383 -0.000047687 0.000108698 21 6 -0.001438538 0.000475521 -0.001363861 22 1 0.000409866 -0.000630952 -0.000219237 23 1 -0.000097303 0.000060835 0.000445273 24 1 0.001043439 -0.000208971 0.000798893 25 6 0.000026781 0.000447853 0.000289813 26 1 0.000017452 -0.000054859 -0.000189352 27 1 -0.000138125 -0.000423129 -0.000075983 28 6 -0.000048541 -0.000034618 0.000117912 29 1 0.000063440 0.000119492 0.000051879 30 1 -0.000012029 0.000016835 -0.000037025 31 6 -0.000037240 0.000247063 0.000242809 32 1 -0.000026488 -0.000205295 -0.000177540 33 6 0.000062852 0.000172307 0.000124230 34 6 0.000075093 0.000078541 0.000150803 35 1 -0.000008022 -0.000004664 0.000012549 36 1 -0.000069362 -0.000020813 0.000015394 37 1 0.000020996 -0.000043816 -0.000048970 38 6 -0.000097787 0.000108788 0.000069222 39 1 0.000007456 -0.000012417 -0.000004636 40 7 0.000099151 -0.000066710 0.000462096 41 1 -0.000166152 0.000171522 0.000097829 42 1 0.000017380 0.000023904 0.000020588 43 6 -0.000037174 -0.000000590 0.000011299 44 1 -0.000007013 -0.000015416 -0.000015986 45 1 -0.000001907 0.000015158 -0.000001102 46 6 -0.000050880 -0.000010871 -0.000052929 47 6 -0.000184012 0.000042564 -0.000176837 48 1 0.000001174 0.000003000 0.000027891 49 1 0.000011163 0.000002695 0.000022913 50 1 0.000028478 -0.000003044 0.000026766 51 6 -0.000002021 -0.000024498 -0.000011609 52 1 -0.000008759 0.000005396 0.000000954 53 6 -0.000018136 -0.000039914 -0.000044546 54 1 0.000001029 0.000005676 0.000009837 55 1 0.000004910 0.000006655 0.000018862 56 17 0.000024898 -0.000213909 -0.000233083 57 1 -0.000025177 -0.000005016 0.000006823 58 1 -0.000035765 -0.000024933 -0.000128162 59 1 0.000034612 0.000029560 -0.000039072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438538 RMS 0.000276222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15941 NET REACTION COORDINATE UP TO THIS POINT = 24.49314 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616128 0.660647 0.633791 2 6 0 -2.953722 -0.794016 0.117607 3 6 0 -3.910413 -1.188147 -0.885973 4 6 0 -3.948661 -0.430667 -2.137405 5 6 0 -4.525531 0.976825 -1.730350 6 6 0 -3.718421 1.568475 -0.593556 7 1 0 -2.029213 -0.447979 -0.361687 8 1 0 -2.941590 -0.269103 -2.531336 9 1 0 -4.583158 -0.893569 -2.894872 10 1 0 -4.480591 1.601314 -2.625398 11 1 0 -5.581339 0.874618 -1.467521 12 1 0 -2.707468 1.811034 -0.944632 13 6 0 -2.624003 1.246300 1.636358 14 1 0 -1.617793 1.335419 1.217986 15 1 0 -2.969746 2.250164 1.902157 16 1 0 -2.576509 0.664334 2.557647 17 6 0 -4.966975 0.462969 1.316773 18 1 0 -4.907944 -0.246428 2.144351 19 1 0 -5.284040 1.420694 1.736446 20 1 0 -5.758766 0.129444 0.642503 21 6 0 -4.933933 -2.214462 -0.643488 22 1 0 -4.527622 -3.144044 -1.083416 23 1 0 -5.119665 -2.415091 0.411239 24 1 0 -5.858749 -2.008456 -1.184471 25 6 0 -2.634198 -1.814248 1.219773 26 1 0 -3.300826 -1.688800 2.078153 27 1 0 -2.831706 -2.821128 0.837067 28 6 0 -1.175448 -1.770620 1.713039 29 1 0 -1.003012 -0.866612 2.300220 30 1 0 -1.058072 -2.611137 2.408885 31 6 0 0.793025 -0.887465 0.521014 32 1 0 0.687530 -0.043692 1.204607 33 6 0 -0.114982 -1.871293 0.639633 34 6 0 -0.126411 -3.129788 -0.181482 35 1 0 -1.030947 -3.203647 -0.799042 36 1 0 0.727716 -3.202368 -0.854099 37 1 0 -0.119930 -4.013649 0.466208 38 6 0 1.999467 -0.796235 -0.362061 39 1 0 1.903652 0.079716 -1.017228 40 7 0 -5.278410 4.576945 0.035136 41 1 0 -4.186772 2.516916 -0.285454 42 1 0 2.089851 -1.667645 -1.014867 43 6 0 3.276351 -0.621725 0.486454 44 1 0 3.109434 0.185097 1.207702 45 1 0 3.430365 -1.537024 1.072224 46 6 0 4.522099 -0.320737 -0.309904 47 6 0 5.034515 -1.440273 -1.170036 48 1 0 6.012881 -1.236351 -1.604353 49 1 0 5.118338 -2.360131 -0.581547 50 1 0 4.346614 -1.654075 -1.995916 51 6 0 5.093315 0.889083 -0.197340 52 1 0 4.641242 1.609554 0.481611 53 6 0 6.314901 1.378432 -0.887869 54 1 0 6.128263 2.318437 -1.409264 55 1 0 6.731681 0.663876 -1.594204 56 17 0 7.626174 1.749332 0.306296 57 1 0 -6.272613 4.596993 -0.166434 58 1 0 -5.164424 4.989494 0.955213 59 1 0 -4.839267 5.215570 -0.620011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3583860 0.0749458 0.0677836 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.5455186072 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000030 0.000016 0.000087 Rot= 1.000000 -0.000020 0.000009 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96580378 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94452931D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72633723D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464967 -0.000370115 -0.000138617 2 6 0.000473635 0.000005300 -0.000254761 3 6 -0.000008227 -0.000251677 -0.000716856 4 6 0.000653810 0.000030004 0.000344005 5 6 0.000642279 -0.000164891 -0.000169141 6 6 0.000031120 0.000562719 -0.000061040 7 1 -0.000207130 -0.000050577 0.000157865 8 1 -0.000190559 -0.000001696 -0.000028486 9 1 -0.000085476 -0.000095914 0.000067098 10 1 -0.000043599 0.000067289 -0.000070432 11 1 -0.000310896 0.000012956 0.000064710 12 1 -0.000463731 -0.000011939 0.000037099 13 6 0.000514722 0.000551632 -0.000068123 14 1 -0.000915009 -0.000162941 0.000142252 15 1 0.000063276 -0.000111084 -0.000037586 16 1 -0.000021942 -0.000170485 0.000152195 17 6 -0.000458135 0.000177279 -0.000339006 18 1 0.000028923 -0.000327762 0.000478219 19 1 -0.000211176 0.000149084 0.000076866 20 1 -0.000107423 0.000087564 -0.000074740 21 6 0.001556863 -0.000843119 0.000463812 22 1 -0.000488328 0.000943722 0.000459281 23 1 0.000012887 -0.000043019 -0.000360366 24 1 -0.000799300 0.000004638 -0.000614726 25 6 -0.000146272 -0.000218288 0.000066675 26 1 0.000070440 -0.000012078 0.000028284 27 1 0.000089198 0.000343224 0.000036544 28 6 -0.000106492 0.000198239 0.000083117 29 1 0.000014088 -0.000045816 -0.000001788 30 1 0.000035854 -0.000061214 0.000012144 31 6 -0.000108741 -0.000108795 -0.000139825 32 1 0.000035994 0.000270434 0.000246267 33 6 -0.000109897 0.000032352 0.000131883 34 6 -0.000021216 0.000005300 0.000144176 35 1 0.000123968 -0.000010246 0.000077836 36 1 -0.000081551 0.000005434 0.000017778 37 1 0.000006644 0.000008316 -0.000063250 38 6 -0.000066638 0.000106033 0.000047103 39 1 0.000008751 -0.000000793 -0.000006382 40 7 0.000077149 0.000044911 0.000337754 41 1 0.000261926 -0.000193183 -0.000097761 42 1 0.000019332 -0.000028732 -0.000020100 43 6 -0.000041388 0.000017830 0.000005203 44 1 0.000002603 0.000009017 0.000007904 45 1 0.000009865 -0.000002557 0.000005845 46 6 -0.000066096 0.000011908 -0.000037266 47 6 -0.000185792 0.000020316 -0.000170416 48 1 -0.000020877 -0.000003423 0.000035944 49 1 0.000017549 0.000019573 -0.000000856 50 1 0.000055085 -0.000001743 0.000042080 51 6 -0.000012885 -0.000032536 -0.000006720 52 1 0.000000740 0.000003325 0.000002184 53 6 -0.000023290 -0.000045027 -0.000041430 54 1 0.000004985 0.000007081 0.000008002 55 1 0.000007721 0.000007445 0.000005331 56 17 0.000027887 -0.000210456 -0.000229819 57 1 0.000038862 -0.000018578 0.000005528 58 1 -0.000025236 -0.000014624 -0.000085095 59 1 -0.000023822 -0.000089617 0.000043603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556863 RMS 0.000262382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15924 NET REACTION COORDINATE UP TO THIS POINT = 24.65239 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618300 0.659559 0.634158 2 6 0 -2.951267 -0.792856 0.117717 3 6 0 -3.904886 -1.189262 -0.888922 4 6 0 -3.941715 -0.430959 -2.138450 5 6 0 -4.520990 0.976057 -1.733384 6 6 0 -3.719377 1.569207 -0.593051 7 1 0 -2.026201 -0.444803 -0.357360 8 1 0 -2.935397 -0.268135 -2.532269 9 1 0 -4.575419 -0.895308 -2.896164 10 1 0 -4.471799 1.600539 -2.629144 11 1 0 -5.579523 0.873418 -1.476514 12 1 0 -2.709592 1.814258 -0.942282 13 6 0 -2.629772 1.246864 1.639638 14 1 0 -1.625836 1.335603 1.222063 15 1 0 -2.978083 2.249817 1.904936 16 1 0 -2.584231 0.663381 2.560696 17 6 0 -4.973059 0.462211 1.313154 18 1 0 -4.917656 -0.247424 2.142606 19 1 0 -5.294057 1.420247 1.730406 20 1 0 -5.761919 0.128670 0.634649 21 6 0 -4.926815 -2.216774 -0.647274 22 1 0 -4.522092 -3.143961 -1.085800 23 1 0 -5.115725 -2.418043 0.406061 24 1 0 -5.852558 -2.013532 -1.193847 25 6 0 -2.634387 -1.812337 1.221539 26 1 0 -3.301731 -1.686002 2.079018 27 1 0 -2.831305 -2.818681 0.839084 28 6 0 -1.176236 -1.768471 1.715998 29 1 0 -1.003526 -0.864046 2.302923 30 1 0 -1.058591 -2.608677 2.412329 31 6 0 0.791556 -0.885319 0.522680 32 1 0 0.687664 -0.040780 1.207257 33 6 0 -0.115905 -1.869559 0.642592 34 6 0 -0.126356 -3.128793 -0.177226 35 1 0 -1.031879 -3.205970 -0.792388 36 1 0 0.726184 -3.199758 -0.851979 37 1 0 -0.115765 -4.011929 0.471427 38 6 0 1.997639 -0.794444 -0.361065 39 1 0 1.902076 0.082084 -1.015526 40 7 0 -5.277201 4.576137 0.040793 41 1 0 -4.187865 2.516643 -0.286038 42 1 0 2.087142 -1.665436 -1.014544 43 6 0 3.275324 -0.621334 0.486532 44 1 0 3.109766 0.185141 1.208514 45 1 0 3.429391 -1.537103 1.071543 46 6 0 4.520471 -0.320744 -0.310942 47 6 0 5.031157 -1.439942 -1.172500 48 1 0 6.009228 -1.236206 -1.607438 49 1 0 5.115064 -2.360261 -0.584778 50 1 0 4.342574 -1.652732 -1.997926 51 6 0 5.092974 0.888422 -0.197884 52 1 0 4.642395 1.608717 0.482283 53 6 0 6.314287 1.377372 -0.889214 54 1 0 6.127706 2.317646 -1.410152 55 1 0 6.730325 0.662913 -1.596081 56 17 0 7.626428 1.747471 0.304190 57 1 0 -6.271218 4.595389 -0.160463 58 1 0 -5.163649 4.986870 0.961351 59 1 0 -4.837680 5.215437 -0.613030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3583863 0.0749650 0.0678125 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.6272703294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000104 0.000047 0.000045 Rot= 1.000000 -0.000012 0.000014 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96583833 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93446200D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72550949D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382431 0.000323941 -0.000148917 2 6 -0.000492983 -0.000143437 0.000295344 3 6 0.000415111 0.000128725 0.000551807 4 6 0.000007169 -0.000153809 -0.000472206 5 6 -0.000276944 0.000283363 -0.000269575 6 6 -0.000059364 -0.000510964 -0.000170047 7 1 0.000101028 0.000068822 -0.000123106 8 1 0.000200839 0.000012389 -0.000024709 9 1 0.000059093 0.000132193 0.000046840 10 1 -0.000085300 -0.000192222 0.000341689 11 1 0.000516336 0.000042669 -0.000036167 12 1 0.000349980 -0.000014552 -0.000041427 13 6 -0.001031690 -0.000208913 0.000434038 14 1 0.000649651 0.000137895 -0.000172472 15 1 0.000124517 -0.000057469 -0.000021674 16 1 0.000076889 0.000104268 -0.000098084 17 6 -0.000168969 -0.000432537 -0.000296216 18 1 -0.000009536 0.000224700 -0.000255690 19 1 0.000179131 -0.000074866 -0.000039000 20 1 0.000123251 0.000009833 0.000191297 21 6 -0.000991883 0.000684418 -0.000687656 22 1 0.000465389 -0.000683559 -0.000233609 23 1 -0.000034838 0.000057527 0.000075936 24 1 0.000755067 -0.000090884 0.000567435 25 6 0.000101330 0.000105101 -0.000011130 26 1 -0.000040035 0.000029418 0.000045269 27 1 0.000015953 -0.000083331 -0.000023956 28 6 0.000073495 0.000205959 0.000226148 29 1 -0.000065629 -0.000150119 -0.000100049 30 1 -0.000013618 -0.000023032 -0.000027252 31 6 0.000000786 0.000327678 0.000310966 32 1 -0.000027386 -0.000256861 -0.000216536 33 6 -0.000002474 0.000164931 0.000176004 34 6 0.000117623 -0.000021348 0.000179798 35 1 -0.000054760 -0.000006648 -0.000006672 36 1 -0.000054296 -0.000010850 0.000025126 37 1 0.000000773 0.000015460 -0.000066208 38 6 -0.000090017 0.000138460 0.000050512 39 1 0.000001792 -0.000016740 -0.000006749 40 7 0.000176230 -0.000250415 0.000368220 41 1 -0.000291775 0.000229224 0.000126139 42 1 0.000006843 -0.000028260 -0.000021130 43 6 -0.000025820 0.000020365 0.000006804 44 1 -0.000008920 -0.000000105 -0.000008452 45 1 -0.000002086 -0.000009369 0.000006881 46 6 -0.000061941 0.000027621 -0.000023385 47 6 -0.000143951 0.000027363 -0.000115830 48 1 0.000012322 -0.000006534 0.000014064 49 1 0.000011491 0.000004670 0.000003514 50 1 0.000000608 -0.000005753 0.000000265 51 6 -0.000020612 -0.000019440 0.000004239 52 1 -0.000003502 -0.000006739 -0.000012766 53 6 -0.000028825 -0.000027065 -0.000034491 54 1 -0.000001633 0.000003453 0.000001901 55 1 0.000003496 0.000000703 0.000007582 56 17 0.000040333 -0.000216692 -0.000225265 57 1 -0.000127184 0.000037358 -0.000132950 58 1 0.000041793 0.000102890 0.000178596 59 1 -0.000029915 0.000051117 -0.000113039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031690 RMS 0.000234036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15888 NET REACTION COORDINATE UP TO THIS POINT = 24.81126 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.621093 0.660322 0.632394 2 6 0 -2.951663 -0.792843 0.119912 3 6 0 -3.901561 -1.189176 -0.888975 4 6 0 -3.934934 -0.431346 -2.140123 5 6 0 -4.516779 0.975250 -1.736248 6 6 0 -3.718101 1.568991 -0.595128 7 1 0 -2.026053 -0.443251 -0.353826 8 1 0 -2.926563 -0.268008 -2.529984 9 1 0 -4.565459 -0.895584 -2.899938 10 1 0 -4.469520 1.599351 -2.630331 11 1 0 -5.572908 0.870553 -1.478694 12 1 0 -2.706300 1.814596 -0.940354 13 6 0 -2.636644 1.247176 1.642345 14 1 0 -1.629652 1.338877 1.228324 15 1 0 -2.985412 2.249060 1.907974 16 1 0 -2.592356 0.663424 2.563168 17 6 0 -4.977272 0.460216 1.306878 18 1 0 -4.922785 -0.248992 2.135771 19 1 0 -5.299915 1.417874 1.723588 20 1 0 -5.764160 0.125453 0.627467 21 6 0 -4.923383 -2.218278 -0.652744 22 1 0 -4.510252 -3.146723 -1.089047 23 1 0 -5.115878 -2.419256 0.400192 24 1 0 -5.845678 -2.016712 -1.200936 25 6 0 -2.634512 -1.811492 1.224034 26 1 0 -3.301964 -1.684232 2.081753 27 1 0 -2.830496 -2.818075 0.842310 28 6 0 -1.176453 -1.766496 1.719151 29 1 0 -1.005876 -0.862228 2.305656 30 1 0 -1.058822 -2.606821 2.415535 31 6 0 0.790747 -0.882774 0.524919 32 1 0 0.685525 -0.037894 1.207533 33 6 0 -0.116014 -1.867478 0.646119 34 6 0 -0.126030 -3.127662 -0.172451 35 1 0 -1.033904 -3.207790 -0.784208 36 1 0 0.724355 -3.197305 -0.849937 37 1 0 -0.111190 -4.009993 0.477136 38 6 0 1.996038 -0.792406 -0.359990 39 1 0 1.900486 0.084259 -1.014188 40 7 0 -5.275459 4.574725 0.047762 41 1 0 -4.190339 2.516030 -0.288060 42 1 0 2.084154 -1.663422 -1.013789 43 6 0 3.274587 -0.620675 0.486511 44 1 0 3.110133 0.185574 1.208945 45 1 0 3.428312 -1.536870 1.070957 46 6 0 4.519212 -0.320587 -0.311886 47 6 0 5.028021 -1.439513 -1.174958 48 1 0 6.006085 -1.236566 -1.610188 49 1 0 5.111129 -2.360588 -0.588349 50 1 0 4.338652 -1.650568 -2.000199 51 6 0 5.092775 0.888003 -0.198405 52 1 0 4.643305 1.608107 0.482633 53 6 0 6.313780 1.376539 -0.890536 54 1 0 6.127224 2.316997 -1.411160 55 1 0 6.728897 0.661996 -1.597872 56 17 0 7.626978 1.745717 0.301980 57 1 0 -6.270141 4.597185 -0.152440 58 1 0 -5.159572 4.980861 0.970763 59 1 0 -4.837012 5.217317 -0.603874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3584490 0.0749787 0.0678369 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.7866779466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000004 0.000007 0.000115 Rot= 1.000000 -0.000024 0.000008 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96586976 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91281480D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72784979D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125946 -0.000219422 0.000315720 2 6 0.000272623 0.000217213 -0.000092162 3 6 0.000023555 -0.000124630 -0.000574885 4 6 0.000565634 0.000181052 0.000249418 5 6 0.000763721 -0.000481852 0.000114024 6 6 0.000031078 0.000405894 0.000294774 7 1 -0.000011067 -0.000035549 0.000017452 8 1 -0.000173360 -0.000007960 0.000027564 9 1 -0.000082455 -0.000080527 -0.000050805 10 1 0.000062627 0.000381891 -0.000584716 11 1 -0.000786851 -0.000079456 0.000127972 12 1 -0.000188018 0.000012027 0.000021114 13 6 0.000287723 -0.000227860 -0.000147418 14 1 -0.000387198 -0.000085879 0.000124686 15 1 -0.000192368 0.000386697 0.000043708 16 1 -0.000018242 -0.000053689 -0.000112469 17 6 -0.000135495 0.000160855 -0.000222047 18 1 0.000043686 -0.000072078 0.000135557 19 1 0.000028491 -0.000072566 0.000007619 20 1 -0.000040279 -0.000017214 -0.000096758 21 6 0.001214491 -0.000958399 -0.000084478 22 1 -0.000530927 0.000968717 0.000474223 23 1 -0.000019528 -0.000064143 -0.000010194 24 1 -0.000411753 -0.000016249 -0.000392466 25 6 -0.000135906 0.000266887 0.000354825 26 1 0.000058842 -0.000099829 -0.000139171 27 1 -0.000109647 -0.000165739 -0.000049948 28 6 -0.000167879 -0.000166614 0.000038597 29 1 0.000133049 0.000219473 0.000134817 30 1 -0.000013602 0.000071689 -0.000045688 31 6 -0.000085782 -0.000054877 -0.000101306 32 1 0.000026434 0.000164025 0.000141491 33 6 0.000010479 0.000059827 0.000071340 34 6 -0.000025229 0.000033609 0.000173810 35 1 0.000111276 0.000016858 0.000051851 36 1 -0.000041688 -0.000021594 -0.000011799 37 1 0.000009077 -0.000018890 -0.000045580 38 6 -0.000097916 0.000058072 0.000057432 39 1 0.000000667 0.000012297 -0.000005770 40 7 -0.000150334 0.000082826 0.000496347 41 1 0.000264857 -0.000261158 -0.000176603 42 1 0.000014324 0.000028530 0.000021909 43 6 -0.000042745 0.000014488 0.000004776 44 1 0.000003290 0.000011003 0.000014168 45 1 0.000011863 -0.000001069 0.000004880 46 6 -0.000061698 -0.000006047 -0.000034725 47 6 -0.000174149 0.000031534 -0.000102743 48 1 0.000031576 0.000004350 -0.000003343 49 1 0.000009883 -0.000004522 0.000018656 50 1 0.000012194 0.000002398 0.000004352 51 6 -0.000004068 -0.000013415 -0.000014643 52 1 -0.000005805 0.000012747 0.000007059 53 6 -0.000024476 -0.000031463 -0.000040170 54 1 0.000004261 0.000005690 0.000005064 55 1 0.000006840 0.000006651 0.000009809 56 17 0.000037104 -0.000216326 -0.000231583 57 1 0.000231754 -0.000034879 0.000101054 58 1 -0.000076612 -0.000072805 -0.000337487 59 1 0.000049624 -0.000050597 0.000042887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214491 RMS 0.000232699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16010 NET REACTION COORDINATE UP TO THIS POINT = 24.97136 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.623024 0.659211 0.633092 2 6 0 -2.950307 -0.790975 0.120436 3 6 0 -3.896600 -1.189690 -0.891662 4 6 0 -3.927399 -0.431216 -2.141744 5 6 0 -4.512195 0.974486 -1.739890 6 6 0 -3.718368 1.568473 -0.594295 7 1 0 -2.023313 -0.440795 -0.350071 8 1 0 -2.918151 -0.266251 -2.528183 9 1 0 -4.554520 -0.896325 -2.904307 10 1 0 -4.457850 1.599741 -2.635690 11 1 0 -5.572669 0.869576 -1.490007 12 1 0 -2.706079 1.814922 -0.936839 13 6 0 -2.642198 1.248554 1.644415 14 1 0 -1.635357 1.343267 1.233161 15 1 0 -2.997089 2.250188 1.909869 16 1 0 -2.598833 0.663724 2.564220 17 6 0 -4.980150 0.456969 1.303144 18 1 0 -4.927262 -0.252732 2.132196 19 1 0 -5.305319 1.413362 1.719725 20 1 0 -5.764110 0.121168 0.620352 21 6 0 -4.916549 -2.220340 -0.656226 22 1 0 -4.505050 -3.147057 -1.088535 23 1 0 -5.113327 -2.419641 0.396452 24 1 0 -5.837892 -2.021224 -1.210762 25 6 0 -2.635788 -1.808902 1.226344 26 1 0 -3.304123 -1.680935 2.082523 27 1 0 -2.833522 -2.816646 0.846095 28 6 0 -1.177871 -1.763864 1.721910 29 1 0 -1.005761 -0.857857 2.307157 30 1 0 -1.060376 -2.602403 2.419933 31 6 0 0.788917 -0.880508 0.526314 32 1 0 0.683963 -0.034675 1.208557 33 6 0 -0.117005 -1.865796 0.648991 34 6 0 -0.126270 -3.126723 -0.168216 35 1 0 -1.036160 -3.209761 -0.776327 36 1 0 0.721590 -3.194717 -0.849144 37 1 0 -0.106408 -4.008617 0.481909 38 6 0 1.993884 -0.790183 -0.358895 39 1 0 1.898472 0.087266 -1.012138 40 7 0 -5.274577 4.573312 0.053881 41 1 0 -4.190682 2.514833 -0.289750 42 1 0 2.081157 -1.660517 -1.013516 43 6 0 3.273376 -0.620103 0.486693 44 1 0 3.110438 0.185785 1.209973 45 1 0 3.427008 -1.536888 1.070274 46 6 0 4.517505 -0.320499 -0.312792 47 6 0 5.024328 -1.439182 -1.177366 48 1 0 6.001964 -1.236673 -1.614080 49 1 0 5.107600 -2.360753 -0.591498 50 1 0 4.333506 -1.649066 -2.001788 51 6 0 5.092299 0.887493 -0.198970 52 1 0 4.644124 1.607541 0.483006 53 6 0 6.313118 1.375498 -0.891838 54 1 0 6.126773 2.316183 -1.412144 55 1 0 6.727402 0.660885 -1.599593 56 17 0 7.627262 1.743679 0.299920 57 1 0 -6.268666 4.594555 -0.146472 58 1 0 -5.160336 4.978270 0.976638 59 1 0 -4.835075 5.216667 -0.596063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3585258 0.0750034 0.0678731 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.0155515026 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 0.000056 0.000033 Rot= 1.000000 -0.000007 0.000014 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96589835 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.89367874D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72615890D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049273 0.000102191 -0.000444298 2 6 0.000028305 -0.000112311 0.000195440 3 6 0.000405898 0.000023525 0.000195049 4 6 0.000324029 -0.000141871 -0.000258386 5 6 -0.000279782 0.000438941 -0.000560536 6 6 -0.000009994 -0.000274695 -0.000424954 7 1 -0.000037514 0.000005887 -0.000021714 8 1 -0.000057142 0.000010538 0.000010061 9 1 0.000001386 0.000037595 0.000080309 10 1 -0.000164636 -0.000445241 0.000735484 11 1 0.000829528 0.000115809 -0.000084601 12 1 -0.000024816 -0.000008383 -0.000020447 13 6 -0.000753919 0.000602856 0.000392182 14 1 0.000120026 0.000059886 -0.000109720 15 1 0.000368755 -0.000596995 -0.000133484 16 1 0.000066663 -0.000027732 0.000177155 17 6 -0.000420772 -0.000361577 -0.000090192 18 1 -0.000000401 0.000032472 -0.000059610 19 1 -0.000087612 0.000170840 0.000039865 20 1 0.000045931 0.000073922 0.000105233 21 6 -0.000999757 0.000765841 -0.000311512 22 1 0.000543324 -0.000842853 -0.000324788 23 1 -0.000011319 0.000088603 -0.000162875 24 1 0.000468003 -0.000105070 0.000470203 25 6 0.000042808 -0.000329890 -0.000252356 26 1 -0.000075246 0.000104260 0.000193535 27 1 0.000188348 0.000323582 0.000070886 28 6 0.000080627 0.000456464 0.000227668 29 1 -0.000144309 -0.000288949 -0.000176684 30 1 0.000023332 -0.000124479 0.000032229 31 6 -0.000028385 0.000195076 0.000172778 32 1 -0.000010314 -0.000083056 -0.000052443 33 6 -0.000086588 0.000048178 0.000154054 34 6 0.000052491 -0.000024042 0.000123310 35 1 0.000029601 -0.000021276 0.000011606 36 1 -0.000053818 0.000002096 0.000041497 37 1 -0.000013323 0.000022572 -0.000041672 38 6 -0.000044189 0.000128199 0.000033820 39 1 0.000011935 -0.000017659 0.000003065 40 7 0.000216530 -0.000267388 0.000186734 41 1 -0.000179525 0.000281906 0.000163451 42 1 0.000013600 -0.000032687 -0.000029240 43 6 -0.000049075 0.000035785 0.000021902 44 1 -0.000007286 -0.000023316 -0.000019241 45 1 -0.000003338 0.000007768 -0.000002572 46 6 -0.000062332 0.000016247 -0.000034099 47 6 -0.000145546 0.000026393 -0.000153406 48 1 -0.000042691 -0.000004330 0.000043231 49 1 0.000009525 0.000010011 0.000000018 50 1 0.000044936 -0.000000261 0.000039406 51 6 -0.000017376 -0.000016548 -0.000007686 52 1 -0.000003266 0.000002290 0.000003216 53 6 -0.000025436 -0.000032620 -0.000041168 54 1 0.000000987 0.000002443 0.000007842 55 1 0.000003725 0.000004969 0.000010209 56 17 0.000037000 -0.000218076 -0.000231796 57 1 -0.000190428 0.000031873 -0.000180768 58 1 0.000081941 0.000175097 0.000400019 59 1 -0.000058373 -0.000002811 -0.000111208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999757 RMS 0.000237772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16063 NET REACTION COORDINATE UP TO THIS POINT = 25.13199 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626121 0.659788 0.631774 2 6 0 -2.948934 -0.790745 0.121977 3 6 0 -3.891947 -1.189947 -0.892811 4 6 0 -3.920298 -0.431104 -2.142953 5 6 0 -4.508378 0.973707 -1.742301 6 6 0 -3.718606 1.569462 -0.595770 7 1 0 -2.021650 -0.438355 -0.346208 8 1 0 -2.910748 -0.264467 -2.527133 9 1 0 -4.545202 -0.896980 -2.906645 10 1 0 -4.457344 1.598104 -2.635874 11 1 0 -5.566105 0.866147 -1.491696 12 1 0 -2.706121 1.818104 -0.935341 13 6 0 -2.648962 1.248435 1.647568 14 1 0 -1.641197 1.344118 1.238104 15 1 0 -3.002115 2.248091 1.913535 16 1 0 -2.606806 0.662456 2.567330 17 6 0 -4.986149 0.456295 1.298416 18 1 0 -4.934906 -0.253353 2.127177 19 1 0 -5.314123 1.413140 1.713155 20 1 0 -5.767659 0.119946 0.613302 21 6 0 -4.912276 -2.222342 -0.662310 22 1 0 -4.491889 -3.150552 -1.092138 23 1 0 -5.111959 -2.421370 0.389444 24 1 0 -5.831247 -2.026265 -1.218307 25 6 0 -2.635461 -1.807818 1.228647 26 1 0 -3.304136 -1.677853 2.085240 27 1 0 -2.831168 -2.814883 0.849066 28 6 0 -1.177848 -1.761805 1.725182 29 1 0 -1.007870 -0.856079 2.309702 30 1 0 -1.060463 -2.600628 2.423336 31 6 0 0.788162 -0.878426 0.528371 32 1 0 0.683091 -0.032304 1.210120 33 6 0 -0.117186 -1.864184 0.652268 34 6 0 -0.125757 -3.126152 -0.163566 35 1 0 -1.037339 -3.213022 -0.768352 36 1 0 0.719931 -3.192473 -0.847096 37 1 0 -0.101205 -4.007103 0.487640 38 6 0 1.992428 -0.788298 -0.357894 39 1 0 1.897007 0.089666 -1.010408 40 7 0 -5.273409 4.572053 0.060028 41 1 0 -4.193729 2.515432 -0.290619 42 1 0 2.078650 -1.658280 -1.013238 43 6 0 3.272565 -0.619539 0.486808 44 1 0 3.110574 0.185960 1.210631 45 1 0 3.426032 -1.536735 1.069748 46 6 0 4.516111 -0.320325 -0.313645 47 6 0 5.021118 -1.438773 -1.179558 48 1 0 5.998361 -1.236578 -1.616987 49 1 0 5.104381 -2.360770 -0.594386 50 1 0 4.329421 -1.647661 -2.003364 51 6 0 5.092046 0.887078 -0.199433 52 1 0 4.645196 1.606962 0.483631 53 6 0 6.312548 1.374617 -0.893189 54 1 0 6.126263 2.315593 -1.412980 55 1 0 6.725825 0.660019 -1.601531 56 17 0 7.627876 1.741720 0.297553 57 1 0 -6.267786 4.594968 -0.140534 58 1 0 -5.158136 4.974388 0.984472 59 1 0 -4.833806 5.216549 -0.588709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3585334 0.0750147 0.0678946 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.0613951682 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 0.000014 0.000116 Rot= 1.000000 -0.000017 0.000010 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96593073 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.87846357D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72828173D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276008 0.000051500 0.000208713 2 6 -0.000203055 0.000073128 -0.000063084 3 6 0.000013423 -0.000089701 -0.000036919 4 6 0.000229181 0.000070414 -0.000067408 5 6 0.000486917 -0.000374649 0.000348466 6 6 -0.000053252 0.000074237 0.000250965 7 1 0.000000800 -0.000010423 -0.000002739 8 1 0.000108586 0.000002933 -0.000041356 9 1 -0.000022688 0.000013094 -0.000014911 10 1 0.000101786 0.000408805 -0.000631448 11 1 -0.000660005 -0.000095812 0.000113231 12 1 0.000146847 0.000002352 -0.000009189 13 6 0.000081494 -0.000690896 0.000005537 14 1 0.000054468 -0.000026374 0.000025345 15 1 -0.000333309 0.000688538 0.000123234 16 1 0.000000740 0.000059507 -0.000196421 17 6 -0.000038993 0.000072005 -0.000511778 18 1 0.000011318 -0.000044868 0.000123109 19 1 0.000127824 -0.000148746 -0.000011985 20 1 0.000000450 -0.000016554 0.000034238 21 6 0.001342550 -0.000840881 -0.000323973 22 1 -0.000532945 0.000969854 0.000438141 23 1 -0.000059365 -0.000069555 0.000154438 24 1 -0.000278584 0.000019480 -0.000332506 25 6 -0.000036249 0.000495845 0.000424369 26 1 0.000134731 -0.000136523 -0.000256745 27 1 -0.000176622 -0.000344369 -0.000101679 28 6 -0.000114791 -0.000208044 -0.000010621 29 1 0.000121510 0.000203543 0.000133874 30 1 0.000010048 0.000055259 -0.000036092 31 6 -0.000089684 0.000072269 0.000085082 32 1 0.000000581 -0.000038380 -0.000039366 33 6 0.000010268 0.000117360 0.000145388 34 6 0.000051384 0.000041093 0.000260530 35 1 -0.000035158 0.000022698 -0.000038329 36 1 0.000025200 -0.000019388 -0.000018332 37 1 0.000005183 0.000003490 -0.000022065 38 6 -0.000093425 0.000102639 0.000051935 39 1 0.000008290 -0.000011827 -0.000003929 40 7 -0.000035764 -0.000120595 0.000483819 41 1 0.000068360 -0.000219379 -0.000106371 42 1 0.000005250 0.000003336 0.000008626 43 6 -0.000030621 0.000015882 -0.000002505 44 1 0.000005453 0.000013831 0.000007054 45 1 0.000004278 -0.000005327 0.000001123 46 6 -0.000056256 0.000019962 -0.000018028 47 6 -0.000150214 0.000033011 -0.000078576 48 1 0.000030432 -0.000001455 0.000000668 49 1 0.000010119 -0.000000734 0.000006176 50 1 0.000002595 -0.000002151 -0.000005770 51 6 -0.000020715 -0.000006208 0.000005521 52 1 0.000002996 -0.000009031 -0.000012667 53 6 -0.000032393 -0.000019700 -0.000033466 54 1 0.000001220 0.000003921 -0.000000007 55 1 0.000006116 0.000002088 0.000004028 56 17 0.000042298 -0.000221446 -0.000227226 57 1 0.000089699 0.000016701 -0.000004997 58 1 -0.000031655 0.000014302 -0.000132418 59 1 0.000019359 0.000029939 -0.000050704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342550 RMS 0.000226293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15934 NET REACTION COORDINATE UP TO THIS POINT = 25.29133 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.628257 0.659493 0.631522 2 6 0 -2.948572 -0.789465 0.123190 3 6 0 -3.887763 -1.190128 -0.894203 4 6 0 -3.913281 -0.431359 -2.144816 5 6 0 -4.504019 0.972796 -1.745483 6 6 0 -3.717856 1.568530 -0.596178 7 1 0 -2.020368 -0.436043 -0.342389 8 1 0 -2.902171 -0.263768 -2.525632 9 1 0 -4.535210 -0.897730 -2.910651 10 1 0 -4.448208 1.598269 -2.640289 11 1 0 -5.564252 0.864426 -1.499769 12 1 0 -2.703943 1.817658 -0.932484 13 6 0 -2.654996 1.249972 1.650114 14 1 0 -1.645691 1.348570 1.244257 15 1 0 -3.013995 2.250362 1.914940 16 1 0 -2.614569 0.663928 2.569432 17 6 0 -4.989556 0.453434 1.292854 18 1 0 -4.940308 -0.256506 2.122157 19 1 0 -5.319486 1.409111 1.707642 20 1 0 -5.768870 0.116280 0.605739 21 6 0 -4.905872 -2.223975 -0.666228 22 1 0 -4.485800 -3.149824 -1.092696 23 1 0 -5.111769 -2.421857 0.385352 24 1 0 -5.823172 -2.030173 -1.228939 25 6 0 -2.636125 -1.806051 1.230559 26 1 0 -3.305427 -1.676824 2.085566 27 1 0 -2.833383 -2.814151 0.851422 28 6 0 -1.178832 -1.760079 1.727872 29 1 0 -1.008301 -0.853545 2.312391 30 1 0 -1.061211 -2.598215 2.426630 31 6 0 0.786375 -0.875917 0.529876 32 1 0 0.680157 -0.028823 1.209710 33 6 0 -0.117726 -1.862440 0.655544 34 6 0 -0.125181 -3.125369 -0.158487 35 1 0 -1.038980 -3.215205 -0.759818 36 1 0 0.718326 -3.190497 -0.844822 37 1 0 -0.096181 -4.005412 0.493740 38 6 0 1.990348 -0.786242 -0.356875 39 1 0 1.895226 0.091722 -1.009346 40 7 0 -5.272064 4.570882 0.067047 41 1 0 -4.194744 2.513244 -0.292290 42 1 0 2.075694 -1.656259 -1.012229 43 6 0 3.271268 -0.618532 0.486851 44 1 0 3.110529 0.186966 1.210955 45 1 0 3.424510 -1.535967 1.069434 46 6 0 4.514407 -0.320006 -0.314515 47 6 0 5.017704 -1.438270 -1.181681 48 1 0 5.995472 -1.237302 -1.618244 49 1 0 5.099045 -2.361247 -0.597878 50 1 0 4.326123 -1.644768 -2.006087 51 6 0 5.091504 0.886803 -0.200039 52 1 0 4.645846 1.606659 0.483749 53 6 0 6.311801 1.373724 -0.894581 54 1 0 6.125768 2.314954 -1.414019 55 1 0 6.724068 0.659031 -1.603441 56 17 0 7.628214 1.739580 0.295329 57 1 0 -6.266648 4.596082 -0.132986 58 1 0 -5.156128 4.971270 0.992168 59 1 0 -4.832259 5.216745 -0.580363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3585988 0.0750378 0.0679273 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.2786555677 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000056 0.000053 0.000055 Rot= 1.000000 -0.000012 0.000014 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96596220 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86991287D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72814005D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043563 -0.000162299 -0.000051340 2 6 0.000134799 0.000085696 0.000071348 3 6 0.000381271 0.000094253 -0.000259618 4 6 0.000439006 -0.000020829 0.000075890 5 6 0.000087038 0.000142031 -0.000521555 6 6 0.000042035 0.000005092 -0.000061355 7 1 0.000008801 -0.000009394 -0.000033246 8 1 -0.000157765 -0.000011419 0.000040189 9 1 -0.000017867 -0.000009705 0.000018014 10 1 -0.000106507 -0.000243066 0.000388238 11 1 0.000276264 0.000068975 -0.000038040 12 1 -0.000164570 -0.000000722 0.000008337 13 6 -0.000489261 0.000668525 0.000082398 14 1 -0.000223721 0.000004469 0.000037310 15 1 0.000343126 -0.000641275 -0.000134861 16 1 0.000017154 -0.000023108 0.000075599 17 6 -0.000217232 -0.000218147 0.000111904 18 1 0.000038566 0.000107525 -0.000142492 19 1 -0.000057380 0.000106141 0.000046406 20 1 0.000028380 0.000014769 -0.000044323 21 6 -0.001040773 0.000535700 0.000017765 22 1 0.000444882 -0.000763486 -0.000234478 23 1 0.000105155 0.000063044 -0.000353175 24 1 0.000438621 -0.000061893 0.000379716 25 6 -0.000018887 -0.000349737 -0.000211240 26 1 -0.000166811 0.000100010 0.000281924 27 1 0.000150335 0.000255886 0.000067133 28 6 0.000021957 0.000281153 0.000246619 29 1 -0.000072079 -0.000145371 -0.000107037 30 1 -0.000030832 -0.000016011 -0.000018490 31 6 -0.000002143 0.000044186 -0.000046808 32 1 0.000018370 0.000123927 0.000117729 33 6 -0.000039482 -0.000000298 0.000086647 34 6 -0.000057612 -0.000032157 0.000152125 35 1 0.000091656 -0.000008414 -0.000004179 36 1 0.000011470 -0.000008728 -0.000021223 37 1 -0.000007184 -0.000006822 -0.000014868 38 6 -0.000079052 0.000068325 0.000043258 39 1 -0.000010158 0.000015453 -0.000008369 40 7 -0.000170915 -0.000031459 0.000330942 41 1 -0.000002460 0.000194044 -0.000007327 42 1 0.000011106 -0.000010477 -0.000013826 43 6 -0.000041613 0.000039980 0.000018996 44 1 -0.000004891 0.000005887 0.000012906 45 1 0.000009798 -0.000012644 0.000011582 46 6 -0.000070051 0.000002518 -0.000016686 47 6 -0.000176918 0.000038440 -0.000033257 48 1 0.000093133 0.000017648 -0.000035633 49 1 0.000005700 -0.000017974 0.000037641 50 1 -0.000033446 -0.000004301 -0.000044290 51 6 -0.000010062 -0.000010726 -0.000020700 52 1 -0.000009232 0.000013218 0.000011020 53 6 -0.000022879 -0.000030010 -0.000041170 54 1 0.000001114 0.000002336 0.000006469 55 1 0.000003347 0.000007784 0.000010945 56 17 0.000043797 -0.000218939 -0.000230761 57 1 0.000187289 -0.000032284 0.000011033 58 1 0.000001704 0.000031312 -0.000037656 59 1 0.000022346 -0.000036633 -0.000012080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040773 RMS 0.000189054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16125 NET REACTION COORDINATE UP TO THIS POINT = 25.45258 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.630595 0.658961 0.631082 2 6 0 -2.947451 -0.788654 0.123984 3 6 0 -3.882848 -1.190364 -0.896657 4 6 0 -3.905307 -0.430755 -2.146142 5 6 0 -4.499686 0.972366 -1.748763 6 6 0 -3.718529 1.569401 -0.596313 7 1 0 -2.018219 -0.433912 -0.338872 8 1 0 -2.893585 -0.261350 -2.523720 9 1 0 -4.523939 -0.897713 -2.914356 10 1 0 -4.442979 1.597598 -2.642667 11 1 0 -5.560328 0.862257 -1.506448 12 1 0 -2.704254 1.819911 -0.929721 13 6 0 -2.661019 1.249631 1.652145 14 1 0 -1.652166 1.349759 1.247936 15 1 0 -3.019756 2.247606 1.918065 16 1 0 -2.620953 0.662169 2.570825 17 6 0 -4.993494 0.451287 1.289121 18 1 0 -4.945327 -0.258678 2.117720 19 1 0 -5.326182 1.406773 1.702821 20 1 0 -5.769810 0.113358 0.598781 21 6 0 -4.900858 -2.226217 -0.671741 22 1 0 -4.472754 -3.154254 -1.093759 23 1 0 -5.107705 -2.423043 0.378421 24 1 0 -5.815302 -2.035694 -1.236406 25 6 0 -2.636895 -1.804247 1.233078 26 1 0 -3.306629 -1.672589 2.088600 27 1 0 -2.832596 -2.812219 0.855410 28 6 0 -1.179729 -1.756944 1.731195 29 1 0 -1.010283 -0.849555 2.313877 30 1 0 -1.062727 -2.594023 2.431216 31 6 0 0.785261 -0.873523 0.532073 32 1 0 0.680036 -0.025811 1.212332 33 6 0 -0.118364 -1.860511 0.659022 34 6 0 -0.125368 -3.124429 -0.153850 35 1 0 -1.039506 -3.216143 -0.753694 36 1 0 0.716916 -3.189064 -0.841615 37 1 0 -0.094150 -4.003957 0.498823 38 6 0 1.988470 -0.783953 -0.355627 39 1 0 1.893145 0.094853 -1.007043 40 7 0 -5.271722 4.569083 0.073446 41 1 0 -4.196811 2.514467 -0.293852 42 1 0 2.072669 -1.653346 -1.012039 43 6 0 3.270269 -0.617869 0.487219 44 1 0 3.110805 0.187187 1.212192 45 1 0 3.423361 -1.535959 1.068922 46 6 0 4.512838 -0.319775 -0.315197 47 6 0 5.014066 -1.437871 -1.183826 48 1 0 5.991478 -1.237400 -1.622179 49 1 0 5.095643 -2.361204 -0.600458 50 1 0 4.320745 -1.643339 -2.007326 51 6 0 5.091095 0.886461 -0.200510 52 1 0 4.646728 1.606269 0.484230 53 6 0 6.311106 1.372784 -0.895990 54 1 0 6.125251 2.314355 -1.414869 55 1 0 6.722209 0.658082 -1.605492 56 17 0 7.628915 1.737244 0.292775 57 1 0 -6.265449 4.592166 -0.128056 58 1 0 -5.157775 4.969682 0.998109 59 1 0 -4.830492 5.214447 -0.573252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3586783 0.0750544 0.0679573 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.4452078026 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000007 0.000022 0.000080 Rot= 1.000000 -0.000006 0.000013 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96599116 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.87054857D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72843856D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334888 0.000162938 -0.000181500 2 6 0.000060418 0.000042383 0.000105711 3 6 0.000024663 -0.000208115 0.000195339 4 6 0.000178733 0.000015426 -0.000303847 5 6 0.000027217 -0.000014999 0.000124430 6 6 -0.000008154 -0.000066569 -0.000122486 7 1 -0.000058407 -0.000035733 0.000026780 8 1 0.000027546 0.000012743 0.000000149 9 1 -0.000005274 0.000019381 0.000014977 10 1 0.000028546 0.000056329 -0.000058377 11 1 0.000135189 -0.000003486 0.000012371 12 1 0.000028572 0.000011369 -0.000015723 13 6 -0.000186903 -0.000467122 0.000251064 14 1 0.000395008 0.000039097 -0.000108962 15 1 -0.000239813 0.000525769 0.000094973 16 1 0.000012228 0.000025334 -0.000044526 17 6 -0.000235921 0.000024464 -0.000423714 18 1 -0.000012986 -0.000106728 0.000136601 19 1 0.000042336 -0.000056270 -0.000004770 20 1 0.000002610 0.000013325 0.000099558 21 6 0.001568910 -0.000719265 -0.000708904 22 1 -0.000488999 0.000894706 0.000287615 23 1 -0.000228165 -0.000064292 0.000571528 24 1 -0.000480770 -0.000007242 -0.000362382 25 6 -0.000022053 0.000383886 0.000300781 26 1 0.000142883 -0.000097199 -0.000290888 27 1 -0.000107337 -0.000232272 -0.000064626 28 6 -0.000049932 -0.000001212 0.000016964 29 1 0.000029485 0.000054831 0.000051753 30 1 0.000043016 -0.000031643 0.000016954 31 6 -0.000076494 0.000190185 0.000234310 32 1 -0.000029587 -0.000202282 -0.000173999 33 6 -0.000007764 0.000079373 0.000138697 34 6 0.000072527 0.000115972 0.000242864 35 1 -0.000137435 -0.000009775 -0.000112549 36 1 0.000088206 0.000003147 -0.000018407 37 1 0.000000512 -0.000018761 0.000055490 38 6 -0.000054341 0.000092141 0.000041046 39 1 0.000017803 -0.000022387 0.000008768 40 7 0.000286603 -0.000328551 0.000175640 41 1 0.000015423 -0.000187979 0.000038476 42 1 0.000007966 0.000012976 0.000016022 43 6 -0.000044939 0.000024463 0.000012458 44 1 0.000001127 -0.000022230 -0.000022759 45 1 -0.000003547 0.000019133 -0.000009283 46 6 -0.000047626 0.000018238 -0.000034804 47 6 -0.000109479 0.000025420 -0.000160936 48 1 -0.000090614 -0.000013521 0.000061869 49 1 0.000008360 0.000015286 -0.000017763 50 1 0.000067716 0.000003535 0.000064717 51 6 -0.000017821 -0.000001634 -0.000000093 52 1 0.000005243 -0.000004806 -0.000002783 53 6 -0.000030557 -0.000019815 -0.000036390 54 1 0.000001261 0.000003736 0.000002787 55 1 0.000003157 0.000001302 0.000002466 56 17 0.000042050 -0.000220441 -0.000225334 57 1 -0.000253566 0.000063128 -0.000175294 58 1 0.000059375 0.000178408 0.000406586 59 1 -0.000061318 0.000035905 -0.000128646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568910 RMS 0.000218403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16184 NET REACTION COORDINATE UP TO THIS POINT = 25.61442 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633908 0.659637 0.630227 2 6 0 -2.945555 -0.787225 0.125649 3 6 0 -3.877763 -1.190477 -0.897643 4 6 0 -3.898860 -0.430793 -2.147940 5 6 0 -4.496523 0.970996 -1.750859 6 6 0 -3.718545 1.568874 -0.597648 7 1 0 -2.015945 -0.430512 -0.334432 8 1 0 -2.886574 -0.259280 -2.522910 9 1 0 -4.514924 -0.898795 -2.917494 10 1 0 -4.440435 1.596771 -2.643993 11 1 0 -5.555924 0.858388 -1.508906 12 1 0 -2.704274 1.821904 -0.928406 13 6 0 -2.667935 1.251880 1.655018 14 1 0 -1.656107 1.355353 1.254618 15 1 0 -3.030839 2.250260 1.920067 16 1 0 -2.630072 0.663899 2.573334 17 6 0 -4.998515 0.449746 1.284102 18 1 0 -4.951960 -0.261125 2.112489 19 1 0 -5.332744 1.404230 1.698173 20 1 0 -5.773077 0.111307 0.592529 21 6 0 -4.894094 -2.228039 -0.676955 22 1 0 -4.466055 -3.152907 -1.096766 23 1 0 -5.110188 -2.423494 0.374134 24 1 0 -5.807641 -2.040155 -1.248699 25 6 0 -2.636629 -1.802718 1.234805 26 1 0 -3.307591 -1.671256 2.088329 27 1 0 -2.833350 -2.811242 0.857151 28 6 0 -1.179928 -1.755866 1.734077 29 1 0 -1.010903 -0.848263 2.316884 30 1 0 -1.062684 -2.592915 2.434261 31 6 0 0.783889 -0.871667 0.533534 32 1 0 0.676581 -0.023358 1.211370 33 6 0 -0.118436 -1.859477 0.662091 34 6 0 -0.124154 -3.124386 -0.148949 35 1 0 -1.039512 -3.218961 -0.747031 36 1 0 0.717333 -3.188445 -0.837687 37 1 0 -0.090164 -4.002723 0.505371 38 6 0 1.986785 -0.782261 -0.354588 39 1 0 1.891644 0.096546 -1.005912 40 7 0 -5.270465 4.568017 0.080032 41 1 0 -4.199289 2.511830 -0.294569 42 1 0 2.070499 -1.651604 -1.010977 43 6 0 3.269102 -0.616849 0.487369 44 1 0 3.110534 0.188209 1.212390 45 1 0 3.422159 -1.534930 1.068950 46 6 0 4.511161 -0.319369 -0.316039 47 6 0 5.010813 -1.437282 -1.185778 48 1 0 5.988663 -1.237789 -1.622818 49 1 0 5.090600 -2.361449 -0.603595 50 1 0 4.318028 -1.640688 -2.009900 51 6 0 5.090600 0.886269 -0.201025 52 1 0 4.647613 1.605987 0.484715 53 6 0 6.310325 1.372053 -0.897361 54 1 0 6.124696 2.314086 -1.415486 55 1 0 6.720241 0.657489 -1.607697 56 17 0 7.629378 1.734869 0.290487 57 1 0 -6.264807 4.595071 -0.121645 58 1 0 -5.155114 4.966347 1.006533 59 1 0 -4.829156 5.214592 -0.565671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3586804 0.0750715 0.0679826 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.5286922529 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000107 0.000072 0.000093 Rot= 1.000000 -0.000018 0.000012 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96601611 A.U. after 12 cycles NFock= 12 Conv=0.69D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86499053D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72937383D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354931 -0.000100626 0.000067312 2 6 -0.000405032 -0.000031084 -0.000200199 3 6 0.000367551 0.000171117 -0.000188525 4 6 0.000371144 -0.000019426 0.000182004 5 6 0.000453040 -0.000182381 -0.000065232 6 6 -0.000100060 -0.000013322 0.000209567 7 1 0.000014031 0.000014088 -0.000037558 8 1 0.000047434 -0.000000976 -0.000041369 9 1 -0.000019687 -0.000001985 0.000016786 10 1 0.000021566 0.000153777 -0.000274129 11 1 -0.000542610 -0.000048773 0.000042631 12 1 0.000157450 -0.000029328 0.000005465 13 6 0.000074777 0.000439209 -0.000117042 14 1 -0.000686752 -0.000130717 0.000169121 15 1 0.000138272 -0.000378029 -0.000076287 16 1 0.000039839 0.000022213 0.000038024 17 6 0.000008728 -0.000210270 -0.000066023 18 1 0.000055916 0.000043230 -0.000013276 19 1 -0.000053855 0.000100304 0.000032308 20 1 -0.000061496 0.000005104 -0.000121275 21 6 -0.001522160 0.000730640 0.000582284 22 1 0.000520052 -0.000954786 -0.000197808 23 1 0.000362605 0.000083053 -0.000991908 24 1 0.000788081 -0.000009236 0.000527143 25 6 0.000025639 -0.000204382 -0.000105520 26 1 -0.000092843 0.000035013 0.000227855 27 1 0.000075835 0.000166224 0.000031609 28 6 -0.000056238 0.000068935 0.000108817 29 1 0.000020131 0.000010539 -0.000007773 30 1 -0.000027875 0.000027715 -0.000032268 31 6 -0.000048208 -0.000080681 -0.000127120 32 1 0.000035441 0.000224266 0.000194088 33 6 -0.000052079 0.000022055 0.000142148 34 6 -0.000070297 -0.000027905 0.000258639 35 1 0.000052851 0.000003994 -0.000032443 36 1 0.000069403 -0.000008133 -0.000056901 37 1 -0.000008324 0.000002452 -0.000017056 38 6 -0.000066266 0.000082256 0.000048326 39 1 -0.000007784 0.000008875 -0.000010506 40 7 -0.000255934 0.000080222 0.000508553 41 1 -0.000090909 0.000246844 -0.000062903 42 1 -0.000000968 -0.000029842 -0.000029028 43 6 -0.000023111 0.000045630 0.000006613 44 1 0.000001376 0.000025335 0.000021354 45 1 0.000005273 -0.000026795 0.000010872 46 6 -0.000060552 0.000028431 0.000003670 47 6 -0.000149390 0.000033589 0.000013775 48 1 0.000096394 0.000012354 -0.000046729 49 1 0.000002827 -0.000010189 0.000017994 50 1 -0.000046815 -0.000005695 -0.000053982 51 6 -0.000024467 0.000000426 -0.000002533 52 1 -0.000001293 -0.000009743 -0.000011487 53 6 -0.000028490 -0.000014723 -0.000035587 54 1 -0.000000404 0.000001216 -0.000000752 55 1 0.000004581 0.000002032 0.000005831 56 17 0.000054806 -0.000221348 -0.000224619 57 1 0.000279619 -0.000044920 0.000102870 58 1 -0.000058770 -0.000076974 -0.000367943 59 1 0.000063078 -0.000018869 0.000040122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522160 RMS 0.000238579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16124 NET REACTION COORDINATE UP TO THIS POINT = 25.77566 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.634881 0.658773 0.630143 2 6 0 -2.946866 -0.787121 0.126264 3 6 0 -3.874800 -1.190790 -0.899463 4 6 0 -3.891064 -0.430740 -2.149001 5 6 0 -4.491491 0.970924 -1.754772 6 6 0 -3.718348 1.569225 -0.597305 7 1 0 -2.016283 -0.429532 -0.331713 8 1 0 -2.876854 -0.258677 -2.519933 9 1 0 -4.503314 -0.898932 -2.921519 10 1 0 -4.428848 1.596867 -2.649335 11 1 0 -5.554779 0.858165 -1.520550 12 1 0 -2.701839 1.821367 -0.924518 13 6 0 -2.673181 1.251979 1.657713 14 1 0 -1.663513 1.354073 1.258621 15 1 0 -3.037833 2.249639 1.920990 16 1 0 -2.636825 0.664252 2.576585 17 6 0 -5.001754 0.446569 1.278874 18 1 0 -4.957993 -0.264452 2.107521 19 1 0 -5.340469 1.401130 1.690606 20 1 0 -5.772931 0.108134 0.582241 21 6 0 -4.890629 -2.229400 -0.680853 22 1 0 -4.453555 -3.157309 -1.095735 23 1 0 -5.104330 -2.425067 0.366889 24 1 0 -5.799739 -2.043967 -1.254030 25 6 0 -2.637808 -1.801602 1.236653 26 1 0 -3.308648 -1.669786 2.090791 27 1 0 -2.832975 -2.810046 0.859829 28 6 0 -1.181319 -1.752806 1.736477 29 1 0 -1.012444 -0.843890 2.317825 30 1 0 -1.064361 -2.588227 2.438404 31 6 0 0.782576 -0.869331 0.535025 32 1 0 0.675943 -0.019563 1.212378 33 6 0 -0.119195 -1.857574 0.665305 34 6 0 -0.123804 -3.123907 -0.143375 35 1 0 -1.039273 -3.220860 -0.740518 36 1 0 0.717260 -3.188079 -0.832652 37 1 0 -0.088288 -4.000777 0.512694 38 6 0 1.985161 -0.780597 -0.353701 39 1 0 1.889909 0.098440 -1.004732 40 7 0 -5.269388 4.567200 0.087094 41 1 0 -4.200747 2.512923 -0.296431 42 1 0 2.067718 -1.649872 -1.010444 43 6 0 3.268147 -0.615946 0.487482 44 1 0 3.110510 0.189229 1.212604 45 1 0 3.420840 -1.534211 1.068900 46 6 0 4.509902 -0.319130 -0.316630 47 6 0 5.007508 -1.436880 -1.187832 48 1 0 5.986464 -1.239483 -1.623415 49 1 0 5.083480 -2.362663 -0.607824 50 1 0 4.315001 -1.636206 -2.013368 51 6 0 5.090327 0.886007 -0.201640 52 1 0 4.648387 1.605717 0.484673 53 6 0 6.309796 1.371181 -0.898849 54 1 0 6.124254 2.313298 -1.416878 55 1 0 6.718678 0.656371 -1.609582 56 17 0 7.629908 1.733251 0.288139 57 1 0 -6.263402 4.594367 -0.114253 58 1 0 -5.154118 4.965587 1.013001 59 1 0 -4.826874 5.213002 -0.558330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587155 0.0750886 0.0680091 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.6970847914 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000043 0.000007 0.000032 Rot= 1.000000 -0.000000 0.000018 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96603376 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86154003D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72941624D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772087 -0.000064409 0.000071135 2 6 0.000681666 0.000348915 0.000351952 3 6 0.000035496 -0.000136337 -0.000155246 4 6 0.000355559 0.000036210 -0.000257231 5 6 -0.000263329 0.000275433 -0.000504673 6 6 0.000162728 0.000062524 -0.000216863 7 1 -0.000013815 -0.000096241 -0.000007364 8 1 -0.000255338 -0.000030273 0.000105889 9 1 -0.000029457 0.000015679 0.000014288 10 1 -0.000122296 -0.000367835 0.000642657 11 1 0.000862570 0.000145759 -0.000061904 12 1 -0.000378992 0.000060098 0.000002629 13 6 -0.001157704 -0.000227390 0.000323706 14 1 0.001005291 0.000245559 -0.000204852 15 1 0.000119397 -0.000091696 -0.000011294 16 1 0.000000355 0.000103244 -0.000136185 17 6 -0.000533497 0.000115515 -0.000303848 18 1 -0.000013682 0.000125468 -0.000151280 19 1 0.000162959 -0.000220955 0.000020393 20 1 0.000269488 0.000003885 0.000315614 21 6 0.002329615 -0.001174114 -0.001348966 22 1 -0.000722044 0.001223480 0.000294094 23 1 -0.000519863 -0.000128733 0.001390765 24 1 -0.000980655 -0.000044398 -0.000585512 25 6 -0.000072731 0.000255347 0.000176923 26 1 -0.000001587 -0.000017845 -0.000084655 27 1 -0.000035781 -0.000220567 -0.000052478 28 6 0.000051943 0.000300663 0.000187876 29 1 -0.000097905 -0.000135018 -0.000104720 30 1 0.000025805 -0.000071917 0.000008066 31 6 -0.000058619 0.000209759 0.000194858 32 1 -0.000016277 -0.000177376 -0.000122103 33 6 0.000001868 0.000137867 0.000127530 34 6 0.000034024 0.000017275 0.000236966 35 1 -0.000061596 -0.000007509 -0.000106933 36 1 0.000066016 -0.000030966 -0.000033676 37 1 0.000010991 -0.000047155 -0.000000153 38 6 -0.000107028 0.000067773 0.000031229 39 1 0.000007696 -0.000005596 -0.000009885 40 7 -0.000006967 -0.000164782 0.000353556 41 1 0.000177562 -0.000231666 -0.000000104 42 1 0.000030328 0.000003485 0.000004647 43 6 -0.000054243 0.000034048 0.000008558 44 1 -0.000007052 0.000006650 0.000019620 45 1 0.000022170 -0.000010251 0.000010081 46 6 -0.000072753 -0.000026863 -0.000028472 47 6 -0.000232382 0.000059562 -0.000097069 48 1 0.000092030 0.000015996 -0.000020321 49 1 0.000023498 -0.000015438 0.000055371 50 1 0.000006349 -0.000002191 -0.000006779 51 6 -0.000000424 -0.000007040 -0.000011930 52 1 -0.000011800 0.000024935 0.000019876 53 6 -0.000024301 -0.000032091 -0.000039326 54 1 0.000006112 0.000000708 0.000011831 55 1 0.000014654 0.000012485 0.000025889 56 17 0.000033549 -0.000227770 -0.000255385 57 1 0.000002223 0.000006635 -0.000077706 58 1 0.000032873 0.000051625 0.000082214 59 1 -0.000000615 0.000047841 -0.000091302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329615 RMS 0.000354774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15914 NET REACTION COORDINATE UP TO THIS POINT = 25.93480 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638606 0.658960 0.629530 2 6 0 -2.944297 -0.785048 0.127799 3 6 0 -3.869481 -1.190863 -0.900877 4 6 0 -3.884752 -0.430149 -2.150285 5 6 0 -4.488213 0.970397 -1.757050 6 6 0 -3.718758 1.569353 -0.598164 7 1 0 -2.012998 -0.426283 -0.327505 8 1 0 -2.870106 -0.255927 -2.517649 9 1 0 -4.493498 -0.899136 -2.925024 10 1 0 -4.427199 1.596121 -2.649555 11 1 0 -5.548978 0.855667 -1.522659 12 1 0 -2.703375 1.825161 -0.922768 13 6 0 -2.679923 1.252439 1.659332 14 1 0 -1.665481 1.359615 1.265010 15 1 0 -3.045477 2.248732 1.923280 16 1 0 -2.644579 0.664366 2.577549 17 6 0 -5.006151 0.445646 1.275591 18 1 0 -4.962549 -0.266633 2.102305 19 1 0 -5.344820 1.398103 1.689444 20 1 0 -5.775224 0.105689 0.579097 21 6 0 -4.883235 -2.232788 -0.686169 22 1 0 -4.446255 -3.157417 -1.097848 23 1 0 -5.107904 -2.425417 0.364094 24 1 0 -5.792539 -2.051826 -1.267341 25 6 0 -2.638010 -1.799681 1.238665 26 1 0 -3.309689 -1.666213 2.092131 27 1 0 -2.833788 -2.808845 0.862744 28 6 0 -1.181748 -1.750467 1.739176 29 1 0 -1.014758 -0.840599 2.318481 30 1 0 -1.064810 -2.584822 2.442478 31 6 0 0.781499 -0.867544 0.536535 32 1 0 0.674332 -0.017471 1.213035 33 6 0 -0.119555 -1.856240 0.668037 34 6 0 -0.123309 -3.123920 -0.138891 35 1 0 -1.038428 -3.222696 -0.736184 36 1 0 0.718182 -3.188966 -0.827480 37 1 0 -0.087279 -3.999700 0.518725 38 6 0 1.983518 -0.778934 -0.352828 39 1 0 1.888261 0.100652 -1.003173 40 7 0 -5.268690 4.565913 0.092864 41 1 0 -4.202298 2.511748 -0.297296 42 1 0 2.065375 -1.647802 -1.010202 43 6 0 3.267194 -0.615509 0.487694 44 1 0 3.110616 0.189250 1.213697 45 1 0 3.420035 -1.534339 1.068345 46 6 0 4.508414 -0.318998 -0.317336 47 6 0 5.003819 -1.436326 -1.190454 48 1 0 5.984171 -1.241201 -1.624259 49 1 0 5.075781 -2.363839 -0.612610 50 1 0 4.311742 -1.631045 -2.017573 51 6 0 5.089952 0.885590 -0.201954 52 1 0 4.649394 1.605258 0.485419 53 6 0 6.309193 1.370106 -0.900013 54 1 0 6.123916 2.312367 -1.417876 55 1 0 6.717191 0.655081 -1.611017 56 17 0 7.630266 1.731147 0.286115 57 1 0 -6.262247 4.592226 -0.109742 58 1 0 -5.154727 4.964521 1.018684 59 1 0 -4.825263 5.211868 -0.551999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587265 0.0751067 0.0680361 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.8080187562 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000072 0.000043 0.000099 Rot= 1.000000 -0.000014 0.000009 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96606477 A.U. after 12 cycles NFock= 12 Conv=0.99D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86255722D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72910354D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301731 0.000092813 -0.000247997 2 6 -0.000449805 -0.000238921 -0.000154253 3 6 0.000206522 -0.000052659 0.000010548 4 6 0.000399749 0.000009975 -0.000055806 5 6 0.000584771 -0.000283070 0.000269446 6 6 -0.000183496 -0.000018523 0.000060442 7 1 -0.000047802 0.000025008 -0.000004985 8 1 0.000031028 0.000025505 -0.000073236 9 1 -0.000090478 -0.000008774 0.000057218 10 1 0.000061535 0.000272632 -0.000408507 11 1 -0.000600345 -0.000084461 0.000096734 12 1 0.000291974 -0.000074763 -0.000043732 13 6 0.000997947 0.000121406 -0.000124390 14 1 -0.001034084 -0.000251508 0.000176918 15 1 -0.000240756 0.000378971 0.000112584 16 1 -0.000009709 -0.000092408 0.000097638 17 6 0.000153609 -0.000436021 -0.000277362 18 1 0.000073009 -0.000137348 0.000276518 19 1 -0.000151370 0.000370045 0.000087089 20 1 -0.000265163 0.000043618 -0.000242099 21 6 -0.001532721 0.000810954 0.000505259 22 1 0.000473536 -0.000823521 -0.000136170 23 1 0.000419981 0.000126143 -0.001235554 24 1 0.000957702 -0.000012970 0.000677130 25 6 -0.000042314 0.000057664 0.000192278 26 1 0.000105948 -0.000066555 -0.000159139 27 1 0.000007390 0.000108251 0.000008492 28 6 -0.000132768 -0.000069339 0.000011345 29 1 0.000112124 0.000146312 0.000124694 30 1 0.000039145 -0.000016584 -0.000020184 31 6 -0.000069995 0.000085244 0.000079336 32 1 -0.000004431 -0.000043881 -0.000042748 33 6 -0.000046067 0.000043171 0.000178921 34 6 0.000067737 0.000033073 0.000385156 35 1 -0.000085790 0.000015607 -0.000112154 36 1 0.000085687 0.000001404 -0.000074939 37 1 -0.000014950 -0.000008249 -0.000017164 38 6 -0.000042297 0.000097857 0.000066196 39 1 0.000021583 -0.000028489 0.000000143 40 7 0.000259736 -0.000133509 0.000233030 41 1 -0.000164846 0.000083488 0.000041412 42 1 0.000015036 0.000004942 0.000008453 43 6 -0.000049417 0.000039605 0.000050638 44 1 -0.000001384 -0.000044878 -0.000049454 45 1 -0.000012072 0.000031596 -0.000020607 46 6 -0.000046277 0.000013438 -0.000023548 47 6 -0.000222452 0.000063443 -0.000138913 48 1 0.000016849 0.000019543 0.000025320 49 1 0.000023005 0.000018538 0.000025215 50 1 0.000050359 -0.000022104 0.000030500 51 6 -0.000017627 -0.000014057 0.000013843 52 1 0.000003242 -0.000020258 -0.000014120 53 6 -0.000024364 -0.000034027 -0.000036456 54 1 0.000003843 0.000002884 0.000011607 55 1 0.000006128 0.000004544 0.000011410 56 17 0.000052577 -0.000214937 -0.000240736 57 1 -0.000164016 0.000050502 -0.000133773 58 1 0.000028498 0.000070984 0.000206128 59 1 -0.000105185 -0.000037343 -0.000043614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532721 RMS 0.000273459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15576 NET REACTION COORDINATE UP TO THIS POINT = 26.09056 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.639923 0.659095 0.629045 2 6 0 -2.944507 -0.785003 0.128498 3 6 0 -3.865823 -1.191303 -0.902945 4 6 0 -3.877808 -0.430297 -2.152022 5 6 0 -4.484048 0.968990 -1.759249 6 6 0 -3.718951 1.569556 -0.598547 7 1 0 -2.012508 -0.424475 -0.324296 8 1 0 -2.862719 -0.254318 -2.517305 9 1 0 -4.484542 -0.899814 -2.927969 10 1 0 -4.420155 1.595611 -2.652239 11 1 0 -5.546839 0.852748 -1.529169 12 1 0 -2.702250 1.825870 -0.920570 13 6 0 -2.685064 1.254665 1.662258 14 1 0 -1.674002 1.361853 1.268663 15 1 0 -3.056473 2.250951 1.925790 16 1 0 -2.652884 0.664612 2.579767 17 6 0 -5.009485 0.442764 1.270507 18 1 0 -4.969148 -0.270616 2.097377 19 1 0 -5.351520 1.395738 1.683241 20 1 0 -5.776766 0.104959 0.569610 21 6 0 -4.879453 -2.233338 -0.691544 22 1 0 -4.434937 -3.159550 -1.099854 23 1 0 -5.103287 -2.427327 0.355005 24 1 0 -5.784163 -2.053988 -1.273913 25 6 0 -2.638398 -1.798016 1.240818 26 1 0 -3.311051 -1.664825 2.092621 27 1 0 -2.833452 -2.807375 0.865666 28 6 0 -1.182451 -1.747962 1.742209 29 1 0 -1.014863 -0.836883 2.320790 30 1 0 -1.065267 -2.581108 2.446880 31 6 0 0.780165 -0.865636 0.537850 32 1 0 0.671044 -0.014213 1.211595 33 6 0 -0.119701 -1.855050 0.671635 34 6 0 -0.122351 -3.124089 -0.133098 35 1 0 -1.036669 -3.222668 -0.731967 36 1 0 0.720443 -3.191075 -0.819837 37 1 0 -0.088564 -3.998930 0.525614 38 6 0 1.982053 -0.777424 -0.351722 39 1 0 1.886935 0.102366 -1.001756 40 7 0 -5.268221 4.564794 0.099540 41 1 0 -4.206297 2.510533 -0.298693 42 1 0 2.063192 -1.646060 -1.009371 43 6 0 3.266290 -0.614851 0.487961 44 1 0 3.110526 0.189603 1.214265 45 1 0 3.419040 -1.533951 1.068064 46 6 0 4.506955 -0.318798 -0.318077 47 6 0 4.999943 -1.435499 -1.193347 48 1 0 5.982525 -1.243223 -1.623023 49 1 0 5.065545 -2.365405 -0.618660 50 1 0 4.309964 -1.624090 -2.023560 51 6 0 5.089939 0.885036 -0.202097 52 1 0 4.651105 1.604382 0.486706 53 6 0 6.308806 1.368900 -0.901249 54 1 0 6.123558 2.311175 -1.419083 55 1 0 6.715724 0.653529 -1.612559 56 17 0 7.630923 1.729495 0.283847 57 1 0 -6.262127 4.594714 -0.103419 58 1 0 -5.152931 4.960390 1.027555 59 1 0 -4.824544 5.211917 -0.543968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587254 0.0751197 0.0680594 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.9077388540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000072 0.000038 0.000037 Rot= 1.000000 -0.000016 0.000015 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96609006 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86212457D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73014172D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299247 -0.000074357 0.000085948 2 6 0.000266908 0.000330566 0.000066110 3 6 0.000287858 0.000094121 0.000021074 4 6 0.000313280 -0.000005022 -0.000044282 5 6 -0.000112374 0.000152697 -0.000463835 6 6 0.000068480 -0.000195977 0.000067890 7 1 -0.000048924 -0.000103010 -0.000037499 8 1 0.000039687 -0.000045138 -0.000010177 9 1 -0.000059654 0.000039715 -0.000025045 10 1 -0.000088513 -0.000108939 0.000141054 11 1 0.000198474 0.000057132 -0.000004556 12 1 -0.000127133 0.000065946 0.000033746 13 6 -0.001948960 0.000154911 0.000436537 14 1 0.001106407 0.000223708 -0.000210547 15 1 0.000434952 -0.000706089 -0.000175285 16 1 0.000207844 0.000193091 -0.000051717 17 6 -0.000486406 0.000146800 -0.000192869 18 1 0.000057789 0.000173699 -0.000150836 19 1 0.000138196 -0.000243695 0.000009975 20 1 0.000193714 -0.000026353 0.000178670 21 6 0.001798268 -0.000869984 -0.000846959 22 1 -0.000478255 0.000717381 0.000184450 23 1 -0.000342180 -0.000112494 0.001052971 24 1 -0.000835363 0.000053643 -0.000511377 25 6 0.000042576 -0.000064687 -0.000191729 26 1 -0.000120305 0.000057073 0.000252018 27 1 0.000033173 -0.000073238 -0.000046408 28 6 0.000045076 0.000338333 0.000202457 29 1 -0.000065139 -0.000188257 -0.000131429 30 1 -0.000021647 -0.000042829 -0.000039910 31 6 -0.000074804 -0.000042287 -0.000075219 32 1 0.000047697 0.000188382 0.000173308 33 6 -0.000048330 -0.000004776 0.000145866 34 6 -0.000100376 0.000065248 0.000319253 35 1 0.000020507 -0.000014039 -0.000097762 36 1 0.000095169 0.000032661 -0.000105128 37 1 -0.000009690 -0.000070590 0.000065037 38 6 -0.000085298 0.000095448 0.000044012 39 1 0.000011349 -0.000017955 -0.000016081 40 7 -0.000151844 0.000145772 0.000714692 41 1 0.000110700 0.000076190 0.000004853 42 1 0.000021012 -0.000040589 -0.000024559 43 6 -0.000053555 0.000021175 0.000006536 44 1 0.000005204 0.000023550 0.000010753 45 1 0.000005116 -0.000004931 0.000011383 46 6 -0.000077115 0.000026026 0.000004082 47 6 -0.000269912 0.000058831 -0.000103737 48 1 0.000112030 0.000013330 -0.000015450 49 1 0.000046664 0.000021294 0.000038496 50 1 0.000007330 -0.000020546 -0.000000198 51 6 -0.000020949 -0.000031616 0.000033909 52 1 -0.000001267 -0.000011901 -0.000023819 53 6 -0.000025866 -0.000044869 -0.000023954 54 1 0.000002358 0.000009059 0.000007108 55 1 0.000017985 0.000016742 0.000021276 56 17 0.000052121 -0.000222568 -0.000258121 57 1 0.000194730 -0.000035768 0.000116756 58 1 -0.000100310 -0.000182198 -0.000626906 59 1 0.000070761 0.000012183 0.000055170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948960 RMS 0.000311480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 26.24848 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643101 0.658534 0.628715 2 6 0 -2.943233 -0.783203 0.129579 3 6 0 -3.861359 -1.190882 -0.903798 4 6 0 -3.871138 -0.429950 -2.153371 5 6 0 -4.480163 0.969433 -1.763291 6 6 0 -3.718999 1.569286 -0.598817 7 1 0 -2.010916 -0.421921 -0.321233 8 1 0 -2.854697 -0.253832 -2.515751 9 1 0 -4.475410 -0.899893 -2.931078 10 1 0 -4.413412 1.595835 -2.656105 11 1 0 -5.543519 0.852177 -1.537000 12 1 0 -2.701557 1.827543 -0.916967 13 6 0 -2.692257 1.254040 1.664755 14 1 0 -1.676035 1.364291 1.275904 15 1 0 -3.062056 2.248813 1.927096 16 1 0 -2.659045 0.665970 2.583111 17 6 0 -5.014358 0.441493 1.266402 18 1 0 -4.974289 -0.271129 2.093354 19 1 0 -5.358371 1.393512 1.678740 20 1 0 -5.778543 0.101532 0.563624 21 6 0 -4.872751 -2.235908 -0.695396 22 1 0 -4.426149 -3.160694 -1.099305 23 1 0 -5.104916 -2.426906 0.352719 24 1 0 -5.776539 -2.060629 -1.285439 25 6 0 -2.638547 -1.797089 1.241558 26 1 0 -3.311415 -1.663233 2.094055 27 1 0 -2.832619 -2.806346 0.866080 28 6 0 -1.183288 -1.745862 1.744589 29 1 0 -1.017441 -0.834480 2.322297 30 1 0 -1.066504 -2.578784 2.449742 31 6 0 0.779023 -0.863440 0.539579 32 1 0 0.671500 -0.010842 1.213584 33 6 0 -0.120194 -1.853289 0.674964 34 6 0 -0.121774 -3.123445 -0.127854 35 1 0 -1.033890 -3.222442 -0.729520 36 1 0 0.722831 -3.191857 -0.812434 37 1 0 -0.090441 -3.997352 0.532424 38 6 0 1.980485 -0.776451 -0.350885 39 1 0 1.885566 0.102608 -1.001836 40 7 0 -5.267575 4.563599 0.105999 41 1 0 -4.206695 2.510560 -0.299134 42 1 0 2.061092 -1.645777 -1.007762 43 6 0 3.265004 -0.613703 0.488015 44 1 0 3.109923 0.191255 1.213832 45 1 0 3.417672 -1.532409 1.068628 46 6 0 4.505297 -0.318409 -0.318755 47 6 0 4.996671 -1.434629 -1.195483 48 1 0 5.981568 -1.244748 -1.621268 49 1 0 5.057344 -2.366127 -0.622818 50 1 0 4.308838 -1.618662 -2.028451 51 6 0 5.089644 0.884676 -0.202281 52 1 0 4.652108 1.603984 0.487278 53 6 0 6.308194 1.367860 -0.902440 54 1 0 6.123018 2.310350 -1.419926 55 1 0 6.714076 0.652434 -1.614256 56 17 0 7.631664 1.727327 0.281326 57 1 0 -6.261015 4.591742 -0.097636 58 1 0 -5.154274 4.961281 1.031832 59 1 0 -4.822689 5.209843 -0.537585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587701 0.0751337 0.0680843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.0291388088 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000003 0.000040 0.000077 Rot= 1.000000 -0.000004 0.000015 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96612050 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.89660685D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72985781D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072354 0.000011467 -0.000037717 2 6 -0.000111613 -0.000109164 0.000170731 3 6 0.000156658 -0.000086438 -0.000390616 4 6 0.000329069 0.000047834 -0.000001396 5 6 0.000314576 -0.000086122 -0.000007239 6 6 -0.000074254 0.000361954 -0.000065800 7 1 0.000077400 0.000080563 -0.000034005 8 1 -0.000166389 0.000011629 0.000039149 9 1 -0.000011988 -0.000019921 0.000040855 10 1 -0.000031241 -0.000042519 0.000153968 11 1 0.000121687 0.000042184 0.000025482 12 1 -0.000107097 -0.000085816 -0.000028478 13 6 0.001205558 -0.000070991 -0.000290647 14 1 -0.001010038 -0.000198047 0.000158896 15 1 -0.000322637 0.000570871 0.000142318 16 1 -0.000125756 -0.000166306 0.000030866 17 6 -0.000125119 -0.000110000 -0.000313106 18 1 -0.000003927 -0.000084510 0.000065469 19 1 0.000070462 -0.000009587 -0.000055602 20 1 -0.000004518 0.000011638 0.000098125 21 6 -0.000784563 0.000215111 0.000023309 22 1 0.000141930 -0.000268645 -0.000002801 23 1 0.000217757 0.000084649 -0.000699705 24 1 0.000559776 -0.000058039 0.000508934 25 6 -0.000104889 0.000288419 0.000374263 26 1 0.000051843 -0.000100688 -0.000216356 27 1 -0.000046688 -0.000109424 -0.000025487 28 6 -0.000060123 0.000013674 0.000159898 29 1 0.000035561 0.000050324 0.000045187 30 1 -0.000007179 0.000034013 -0.000042913 31 6 0.000013278 0.000301310 0.000238956 32 1 -0.000033044 -0.000287582 -0.000226343 33 6 0.000082890 0.000097286 0.000100990 34 6 0.000132104 -0.000000213 0.000255342 35 1 -0.000171889 -0.000016549 -0.000139977 36 1 0.000059257 -0.000003357 -0.000009275 37 1 0.000005019 -0.000003505 -0.000006251 38 6 -0.000125377 0.000048092 0.000061244 39 1 -0.000020034 0.000021081 -0.000021965 40 7 0.000085309 -0.000209719 -0.000135977 41 1 0.000045782 -0.000170348 -0.000065622 42 1 0.000005859 -0.000018858 -0.000008027 43 6 -0.000010995 0.000050201 -0.000005748 44 1 -0.000008172 0.000044307 0.000038432 45 1 0.000027662 -0.000046957 0.000032948 46 6 -0.000066218 0.000036224 0.000000633 47 6 -0.000135101 0.000023780 -0.000074560 48 1 0.000022473 -0.000001767 -0.000009579 49 1 0.000030639 0.000014631 0.000011851 50 1 -0.000015087 -0.000023589 -0.000006837 51 6 -0.000005866 -0.000016333 -0.000003475 52 1 -0.000011408 0.000018753 0.000009088 53 6 -0.000024049 -0.000032010 -0.000028315 54 1 0.000002706 0.000005995 0.000005041 55 1 0.000002182 0.000004194 0.000002951 56 17 0.000074356 -0.000209449 -0.000225335 57 1 -0.000057796 0.000028318 -0.000129536 58 1 0.000087488 0.000177813 0.000588675 59 1 -0.000103869 -0.000049857 -0.000074911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205558 RMS 0.000203869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15779 NET REACTION COORDINATE UP TO THIS POINT = 26.40627 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.645396 0.658901 0.627924 2 6 0 -2.942095 -0.782346 0.130352 3 6 0 -3.856571 -1.191275 -0.906888 4 6 0 -3.864240 -0.429099 -2.154899 5 6 0 -4.476437 0.968375 -1.764864 6 6 0 -3.719724 1.570459 -0.599450 7 1 0 -2.008538 -0.419232 -0.317509 8 1 0 -2.847542 -0.250313 -2.514257 9 1 0 -4.465246 -0.899450 -2.934846 10 1 0 -4.410443 1.595341 -2.656546 11 1 0 -5.539240 0.849170 -1.539861 12 1 0 -2.702260 1.829737 -0.915635 13 6 0 -2.697488 1.255668 1.666399 14 1 0 -1.684890 1.366408 1.277888 15 1 0 -3.072577 2.250187 1.929395 16 1 0 -2.667321 0.664971 2.583630 17 6 0 -5.017365 0.438742 1.261939 18 1 0 -4.978921 -0.276344 2.086901 19 1 0 -5.361455 1.389065 1.676493 20 1 0 -5.780732 0.099860 0.558651 21 6 0 -4.866995 -2.238164 -0.701081 22 1 0 -4.416576 -3.162749 -1.102058 23 1 0 -5.099098 -2.429732 0.344865 24 1 0 -5.768578 -2.065761 -1.290869 25 6 0 -2.639129 -1.795136 1.243787 26 1 0 -3.313731 -1.661974 2.094021 27 1 0 -2.832966 -2.805095 0.868695 28 6 0 -1.184122 -1.743693 1.748030 29 1 0 -1.018652 -0.831664 2.325059 30 1 0 -1.067874 -2.575951 2.453896 31 6 0 0.777639 -0.861661 0.541436 32 1 0 0.667688 -0.008439 1.212589 33 6 0 -0.120331 -1.852293 0.678711 34 6 0 -0.121022 -3.123685 -0.122424 35 1 0 -1.031239 -3.221414 -0.727808 36 1 0 0.726432 -3.194732 -0.802909 37 1 0 -0.094251 -3.996777 0.538998 38 6 0 1.978473 -0.775053 -0.349599 39 1 0 1.883044 0.103557 -1.001129 40 7 0 -5.266824 4.562507 0.112365 41 1 0 -4.209826 2.510036 -0.301572 42 1 0 2.058555 -1.644833 -1.005977 43 6 0 3.263652 -0.612165 0.488406 44 1 0 3.109395 0.193371 1.213924 45 1 0 3.416441 -1.530653 1.069473 46 6 0 4.503470 -0.317817 -0.319413 47 6 0 4.992778 -1.433956 -1.197530 48 1 0 5.979013 -1.246240 -1.621741 49 1 0 5.050016 -2.366515 -0.626240 50 1 0 4.305369 -1.614567 -2.031858 51 6 0 5.089203 0.884550 -0.202717 52 1 0 4.653071 1.603973 0.487642 53 6 0 6.307514 1.366874 -0.903836 54 1 0 6.122639 2.309644 -1.420928 55 1 0 6.712083 0.651288 -1.616260 56 17 0 7.632303 1.725044 0.278846 57 1 0 -6.260145 4.591700 -0.091676 58 1 0 -5.152538 4.956211 1.041381 59 1 0 -4.822682 5.210749 -0.529522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587684 0.0751536 0.0681122 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.1863724375 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000091 0.000004 0.000100 Rot= 1.000000 -0.000020 0.000011 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96614474 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91673308D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73001330D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000456 -0.000017526 -0.000195555 2 6 -0.000127102 0.000099125 -0.000261342 3 6 0.000322564 -0.000089972 0.000505598 4 6 0.000270483 0.000031497 -0.000273984 5 6 0.000147323 0.000002119 -0.000005234 6 6 0.000188122 -0.000555093 -0.000010267 7 1 -0.000154970 -0.000069834 0.000034698 8 1 0.000055518 0.000002780 -0.000035501 9 1 -0.000051178 0.000027824 0.000011322 10 1 0.000018897 0.000144115 -0.000268587 11 1 -0.000289932 -0.000066990 0.000041907 12 1 0.000095040 0.000039356 0.000012861 13 6 -0.001732489 0.000060287 0.000559996 14 1 0.001135133 0.000225509 -0.000243949 15 1 0.000311314 -0.000410839 -0.000107750 16 1 0.000156905 0.000147970 -0.000095977 17 6 0.000045195 -0.000300445 0.000044719 18 1 0.000109841 -0.000017135 0.000118738 19 1 -0.000196683 0.000309120 0.000102972 20 1 -0.000175828 -0.000011151 -0.000309579 21 6 0.001065614 -0.000004489 -0.000269507 22 1 0.000036955 -0.000073762 -0.000119950 23 1 -0.000165584 -0.000040140 0.000636429 24 1 -0.000639271 0.000192801 -0.000438978 25 6 0.000088936 -0.000224229 -0.000310934 26 1 -0.000130254 0.000092793 0.000246281 27 1 0.000094708 0.000134229 0.000018141 28 6 -0.000087694 0.000072225 0.000051221 29 1 0.000038554 0.000006463 -0.000002962 30 1 0.000003859 0.000005055 -0.000005292 31 6 -0.000091438 -0.000130316 -0.000135652 32 1 0.000044641 0.000246613 0.000205071 33 6 -0.000106267 -0.000021395 0.000168025 34 6 -0.000128919 0.000067672 0.000337558 35 1 0.000034635 -0.000012601 -0.000052862 36 1 0.000112539 0.000001285 -0.000130865 37 1 -0.000005627 -0.000030806 0.000027840 38 6 -0.000030008 0.000024031 0.000039841 39 1 0.000005368 0.000012800 0.000002667 40 7 0.000145623 0.000066116 0.000859556 41 1 -0.000132267 0.000282020 0.000156491 42 1 0.000016286 -0.000000133 -0.000008091 43 6 -0.000035609 0.000078041 0.000022334 44 1 -0.000005253 -0.000016300 -0.000007232 45 1 0.000010272 -0.000010383 0.000007024 46 6 -0.000059052 0.000038014 -0.000020577 47 6 -0.000110313 0.000036076 -0.000158468 48 1 -0.000112306 -0.000012866 0.000043798 49 1 0.000032889 0.000005841 -0.000011365 50 1 0.000067989 -0.000009670 0.000089358 51 6 -0.000003497 0.000012994 -0.000000540 52 1 -0.000005647 0.000004657 0.000003556 53 6 -0.000015396 -0.000026108 -0.000037676 54 1 0.000001828 0.000005654 0.000004196 55 1 0.000008850 0.000007392 0.000013469 56 17 0.000073615 -0.000216551 -0.000232696 57 1 -0.000109594 0.000008124 0.000075357 58 1 -0.000126852 -0.000204535 -0.000709707 59 1 0.000089991 0.000082669 0.000020054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732489 RMS 0.000252807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15976 NET REACTION COORDINATE UP TO THIS POINT = 26.56603 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.646707 0.657975 0.627124 2 6 0 -2.941878 -0.781583 0.130951 3 6 0 -3.852657 -1.191011 -0.907565 4 6 0 -3.857866 -0.429039 -2.156751 5 6 0 -4.472772 0.967962 -1.767979 6 6 0 -3.718964 1.568965 -0.600163 7 1 0 -2.008393 -0.416900 -0.314576 8 1 0 -2.840511 -0.249047 -2.513840 9 1 0 -4.456909 -0.900099 -2.937762 10 1 0 -4.403393 1.595627 -2.659956 11 1 0 -5.537032 0.847465 -1.547075 12 1 0 -2.701212 1.830182 -0.913500 13 6 0 -2.703599 1.256688 1.668388 14 1 0 -1.685946 1.373920 1.284723 15 1 0 -3.081111 2.249365 1.931910 16 1 0 -2.672681 0.665744 2.584663 17 6 0 -5.021044 0.436139 1.257119 18 1 0 -4.983320 -0.275001 2.086110 19 1 0 -5.373726 1.389008 1.664693 20 1 0 -5.779201 0.093094 0.547614 21 6 0 -4.862037 -2.238227 -0.705190 22 1 0 -4.405268 -3.163808 -1.100282 23 1 0 -5.102431 -2.426170 0.341495 24 1 0 -5.760471 -2.068838 -1.304709 25 6 0 -2.639578 -1.794312 1.244590 26 1 0 -3.315360 -1.660970 2.094576 27 1 0 -2.830535 -2.803948 0.869452 28 6 0 -1.185475 -1.740738 1.750548 29 1 0 -1.020389 -0.827194 2.325697 30 1 0 -1.069483 -2.571107 2.458487 31 6 0 0.776446 -0.859786 0.543205 32 1 0 0.667272 -0.005210 1.213971 33 6 0 -0.121010 -1.850764 0.682198 34 6 0 -0.120758 -3.123372 -0.116918 35 1 0 -1.027885 -3.220242 -0.726761 36 1 0 0.729776 -3.197428 -0.793555 37 1 0 -0.099090 -3.995532 0.545928 38 6 0 1.977007 -0.773800 -0.348305 39 1 0 1.881281 0.105015 -0.999614 40 7 0 -5.266957 4.560674 0.120067 41 1 0 -4.211052 2.508613 -0.300946 42 1 0 2.056386 -1.643505 -1.004874 43 6 0 3.262858 -0.611130 0.488826 44 1 0 3.109270 0.194423 1.214487 45 1 0 3.416049 -1.529661 1.069845 46 6 0 4.502022 -0.317193 -0.320165 47 6 0 4.989255 -1.433271 -1.199481 48 1 0 5.973821 -1.245020 -1.627659 49 1 0 5.049491 -2.365222 -0.627575 50 1 0 4.298991 -1.615212 -2.031122 51 6 0 5.089137 0.884487 -0.203143 52 1 0 4.654477 1.603807 0.488310 53 6 0 6.307176 1.366218 -0.905185 54 1 0 6.122487 2.309402 -1.421595 55 1 0 6.710534 0.650725 -1.618371 56 17 0 7.633372 1.722835 0.276374 57 1 0 -6.259799 4.590762 -0.086536 58 1 0 -5.156220 4.955421 1.047390 59 1 0 -4.820314 5.209362 -0.520062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3588820 0.0751631 0.0681350 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.3369975453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000049 0.000114 0.000046 Rot= 1.000000 0.000001 0.000018 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96616299 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10163461D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73066474D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254739 0.000169728 0.000103404 2 6 0.000335249 0.000148333 0.000404762 3 6 0.000141118 0.000157071 -0.000699134 4 6 0.000240565 -0.000052482 0.000161121 5 6 0.000030027 0.000003135 -0.000402128 6 6 -0.000450240 0.000625110 0.000266554 7 1 0.000163642 -0.000029772 -0.000079775 8 1 -0.000001678 -0.000031127 0.000003217 9 1 -0.000007809 -0.000006878 0.000007701 10 1 -0.000082147 -0.000140214 0.000218557 11 1 0.000204344 0.000065462 0.000004011 12 1 0.000124092 0.000001515 -0.000043639 13 6 0.000904703 0.000357394 -0.000257862 14 1 -0.001157267 -0.000269213 0.000207722 15 1 -0.000065451 -0.000039770 -0.000038273 16 1 0.000047285 -0.000139237 0.000262939 17 6 -0.000891566 0.000709600 -0.000442499 18 1 -0.000131185 0.000126842 -0.000271453 19 1 0.000579031 -0.000971451 -0.000327556 20 1 0.000428697 0.000017354 0.000756876 21 6 -0.000327117 -0.000760572 -0.000308558 22 1 -0.000395222 0.000492434 0.000265896 23 1 0.000123512 0.000028018 -0.000605188 24 1 0.000498198 -0.000181384 0.000507496 25 6 -0.000003269 0.000375249 0.000232894 26 1 0.000034604 -0.000068517 -0.000077867 27 1 -0.000137271 -0.000301756 -0.000103875 28 6 0.000081176 0.000284168 0.000135579 29 1 -0.000066558 -0.000097484 -0.000071350 30 1 0.000028498 -0.000083847 0.000012953 31 6 -0.000063270 0.000141416 0.000208914 32 1 -0.000013297 -0.000143073 -0.000104324 33 6 0.000018830 0.000080609 0.000141525 34 6 0.000046196 0.000016928 0.000237674 35 1 -0.000095041 -0.000007187 -0.000093103 36 1 0.000037490 0.000015115 -0.000019109 37 1 0.000016089 -0.000014888 0.000024390 38 6 -0.000047533 0.000061203 0.000046124 39 1 0.000025102 -0.000030206 0.000001529 40 7 0.000024901 -0.000089315 -0.000351166 41 1 0.000247349 -0.000331623 -0.000186616 42 1 0.000013259 0.000004407 -0.000001972 43 6 -0.000056227 0.000035496 0.000019476 44 1 0.000007540 -0.000017440 -0.000019967 45 1 -0.000010963 0.000015938 -0.000018531 46 6 -0.000034678 0.000077215 -0.000032138 47 6 -0.000015858 0.000064006 -0.000186538 48 1 -0.000192912 -0.000015362 0.000101210 49 1 0.000036222 -0.000040179 -0.000017154 50 1 0.000056922 -0.000007488 0.000088742 51 6 -0.000026879 0.000012833 0.000014067 52 1 0.000002496 -0.000011242 -0.000014641 53 6 -0.000026682 -0.000012599 -0.000034791 54 1 0.000003705 0.000004826 0.000004160 55 1 0.000009569 0.000001062 0.000012309 56 17 0.000069326 -0.000222598 -0.000232453 57 1 -0.000047626 -0.000023415 -0.000078902 58 1 0.000099352 0.000182724 0.000675031 59 1 -0.000076604 -0.000134871 -0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157267 RMS 0.000263372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15987 NET REACTION COORDINATE UP TO THIS POINT = 26.72590 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.650827 0.659209 0.627072 2 6 0 -2.940342 -0.779882 0.132088 3 6 0 -3.848129 -1.191076 -0.909989 4 6 0 -3.851442 -0.428198 -2.157953 5 6 0 -4.469330 0.968207 -1.771114 6 6 0 -3.720201 1.571021 -0.600184 7 1 0 -2.005545 -0.414393 -0.311206 8 1 0 -2.832955 -0.247109 -2.512006 9 1 0 -4.447309 -0.899676 -2.941183 10 1 0 -4.398831 1.595643 -2.662759 11 1 0 -5.533682 0.846324 -1.552746 12 1 0 -2.700120 1.832031 -0.909664 13 6 0 -2.709939 1.256614 1.671632 14 1 0 -1.695923 1.373334 1.287674 15 1 0 -3.089160 2.247745 1.936146 16 1 0 -2.679224 0.663852 2.587191 17 6 0 -5.025718 0.435341 1.253308 18 1 0 -4.988476 -0.278829 2.078841 19 1 0 -5.374203 1.383548 1.666047 20 1 0 -5.783902 0.091535 0.548040 21 6 0 -4.856108 -2.242029 -0.710468 22 1 0 -4.399005 -3.164929 -1.104417 23 1 0 -5.097099 -2.431376 0.334218 24 1 0 -5.753675 -2.075441 -1.308799 25 6 0 -2.639679 -1.792869 1.245859 26 1 0 -3.316174 -1.659544 2.095341 27 1 0 -2.831769 -2.803249 0.870364 28 6 0 -1.185782 -1.739148 1.753033 29 1 0 -1.022167 -0.825230 2.327400 30 1 0 -1.070054 -2.569390 2.461491 31 6 0 0.775659 -0.858483 0.544945 32 1 0 0.665902 -0.003134 1.214266 33 6 0 -0.120959 -1.849917 0.685412 34 6 0 -0.119930 -3.123797 -0.111708 35 1 0 -1.024316 -3.219459 -0.726036 36 1 0 0.733939 -3.201138 -0.783804 37 1 0 -0.103820 -3.994788 0.552852 38 6 0 1.975740 -0.773282 -0.347343 39 1 0 1.879816 0.104694 -0.999624 40 7 0 -5.265965 4.559903 0.125234 41 1 0 -4.212983 2.509977 -0.304046 42 1 0 2.054744 -1.643615 -1.003039 43 6 0 3.261797 -0.609786 0.488862 44 1 0 3.108494 0.196457 1.213589 45 1 0 3.415079 -1.527602 1.070744 46 6 0 4.500555 -0.316602 -0.320959 47 6 0 4.986357 -1.432927 -1.200555 48 1 0 5.967661 -1.242283 -1.634880 49 1 0 5.053099 -2.363427 -0.626808 50 1 0 4.291819 -1.619154 -2.027625 51 6 0 5.088714 0.884550 -0.204051 52 1 0 4.655047 1.604048 0.487725 53 6 0 6.306676 1.365527 -0.906743 54 1 0 6.122468 2.308992 -1.422817 55 1 0 6.709118 0.649909 -1.620315 56 17 0 7.633920 1.720795 0.273995 57 1 0 -6.258642 4.590360 -0.082007 58 1 0 -5.154612 4.950264 1.055763 59 1 0 -4.819173 5.209974 -0.512755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587841 0.0751746 0.0681535 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.3207817435 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 -0.000070 0.000133 Rot= 1.000000 -0.000019 0.000009 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96618859 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10464898D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73053624D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063531 -0.000217488 -0.000206327 2 6 -0.000287020 -0.000061053 -0.000335599 3 6 0.000132223 -0.000096781 0.000268952 4 6 0.000342157 0.000104014 -0.000178097 5 6 0.000303006 0.000040918 0.000117234 6 6 0.000589407 -0.000315044 -0.000361039 7 1 -0.000174268 0.000029458 0.000059320 8 1 -0.000142687 0.000013639 0.000030129 9 1 -0.000025162 0.000009913 0.000029087 10 1 -0.000008491 -0.000014512 0.000062270 11 1 0.000020777 -0.000003950 0.000025214 12 1 -0.000507188 -0.000064841 0.000024177 13 6 -0.001093618 -0.000342714 0.000126696 14 1 0.000944607 0.000172877 -0.000262042 15 1 -0.000059521 0.000340800 0.000061907 16 1 -0.000010488 -0.000035925 0.000002207 17 6 0.000715150 -0.000982028 0.000268436 18 1 0.000138923 -0.000138896 0.000296208 19 1 -0.000504050 0.000970995 0.000240863 20 1 -0.000507892 0.000035190 -0.000769103 21 6 0.000514331 0.000723161 -0.000054068 22 1 0.000372736 -0.000684569 -0.000314177 23 1 -0.000063718 -0.000044556 0.000463094 24 1 -0.000377958 0.000239203 -0.000260250 25 6 -0.000137272 -0.000157560 0.000084369 26 1 0.000052288 -0.000021961 -0.000091036 27 1 0.000110278 0.000285967 0.000118547 28 6 -0.000165152 -0.000062771 0.000096613 29 1 0.000049318 0.000063648 0.000052441 30 1 -0.000007224 0.000056165 -0.000041864 31 6 -0.000011525 0.000071332 0.000035923 32 1 -0.000008424 -0.000026582 -0.000017800 33 6 -0.000001050 0.000038316 0.000123956 34 6 0.000014928 0.000004738 0.000221432 35 1 -0.000030231 0.000002716 -0.000051710 36 1 0.000009155 0.000012251 -0.000023676 37 1 0.000025677 -0.000010383 -0.000003854 38 6 -0.000098665 0.000045126 0.000063405 39 1 -0.000009905 0.000017219 -0.000015220 40 7 0.000027875 -0.000066324 0.000748942 41 1 -0.000103187 0.000173603 0.000141575 42 1 -0.000002165 -0.000025276 -0.000012143 43 6 0.000000885 0.000056059 -0.000013912 44 1 0.000008700 0.000046709 0.000058593 45 1 0.000023820 -0.000056464 0.000025412 46 6 -0.000047504 0.000070850 -0.000030442 47 6 -0.000013982 -0.000004646 -0.000137451 48 1 -0.000148497 -0.000032809 0.000077494 49 1 0.000025000 -0.000001279 -0.000043785 50 1 0.000060915 -0.000001253 0.000073226 51 6 -0.000006795 0.000020670 -0.000031637 52 1 -0.000016025 0.000019956 0.000020299 53 6 -0.000012863 -0.000007746 -0.000047484 54 1 -0.000004296 0.000003182 0.000007461 55 1 0.000004159 0.000004867 0.000010529 56 17 0.000074915 -0.000221730 -0.000217670 57 1 -0.000054195 0.000017909 0.000065192 58 1 -0.000098065 -0.000143878 -0.000515813 59 1 0.000114325 0.000151570 -0.000065009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093618 RMS 0.000252131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15565 NET REACTION COORDINATE UP TO THIS POINT = 26.88154 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.651817 0.657591 0.626587 2 6 0 -2.940087 -0.778714 0.132009 3 6 0 -3.844364 -1.190464 -0.912020 4 6 0 -3.845258 -0.426746 -2.159412 5 6 0 -4.466410 0.967580 -1.771890 6 6 0 -3.720195 1.570371 -0.600371 7 1 0 -2.005133 -0.411115 -0.308377 8 1 0 -2.826281 -0.242689 -2.509893 9 1 0 -4.437700 -0.898272 -2.945160 10 1 0 -4.396484 1.595972 -2.662311 11 1 0 -5.530479 0.843298 -1.555099 12 1 0 -2.702733 1.834598 -0.909361 13 6 0 -2.715619 1.257612 1.673398 14 1 0 -1.698179 1.379642 1.293254 15 1 0 -3.099630 2.248309 1.938031 16 1 0 -2.686159 0.663540 2.588184 17 6 0 -5.028330 0.430700 1.249369 18 1 0 -4.992717 -0.281008 2.077870 19 1 0 -5.385528 1.382211 1.655351 20 1 0 -5.782789 0.086114 0.536427 21 6 0 -4.850829 -2.242193 -0.715318 22 1 0 -4.386945 -3.166310 -1.105235 23 1 0 -5.096462 -2.430381 0.329227 24 1 0 -5.745970 -2.078587 -1.319407 25 6 0 -2.640372 -1.791164 1.246711 26 1 0 -3.318748 -1.659730 2.094071 27 1 0 -2.829213 -2.801076 0.870792 28 6 0 -1.187297 -1.736424 1.755772 29 1 0 -1.023964 -0.821690 2.329341 30 1 0 -1.071964 -2.565658 2.465328 31 6 0 0.774289 -0.856752 0.546538 32 1 0 0.663093 -0.000262 1.213603 33 6 0 -0.121572 -1.848605 0.688900 34 6 0 -0.119335 -3.123827 -0.106090 35 1 0 -1.019917 -3.217789 -0.726246 36 1 0 0.738738 -3.204720 -0.772171 37 1 0 -0.109732 -3.993824 0.560020 38 6 0 1.974134 -0.772407 -0.346048 39 1 0 1.877870 0.104608 -0.999562 40 7 0 -5.265790 4.558827 0.131249 41 1 0 -4.215277 2.508096 -0.303223 42 1 0 2.052509 -1.643682 -1.000610 43 6 0 3.260933 -0.608254 0.489114 44 1 0 3.108509 0.198692 1.213496 45 1 0 3.414547 -1.525728 1.071610 46 6 0 4.499197 -0.315876 -0.321900 47 6 0 4.983710 -1.432855 -1.201289 48 1 0 5.959508 -1.238011 -1.646114 49 1 0 5.061896 -2.360425 -0.624007 50 1 0 4.282208 -1.627238 -2.020649 51 6 0 5.088325 0.884847 -0.205360 52 1 0 4.655404 1.604670 0.486549 53 6 0 6.306404 1.365018 -0.908450 54 1 0 6.122804 2.308910 -1.423951 55 1 0 6.707802 0.649365 -1.622559 56 17 0 7.634752 1.718419 0.271687 57 1 0 -6.258121 4.591716 -0.077499 58 1 0 -5.156319 4.948485 1.061415 59 1 0 -4.816269 5.209341 -0.504803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3588940 0.0751867 0.0681758 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.5486827696 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000068 0.000093 0.000058 Rot= 1.000000 0.000000 0.000016 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96621115 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10891069D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73060845D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049702 0.000310562 -0.000195774 2 6 0.000173405 0.000054175 0.000352336 3 6 0.000160715 -0.000038674 -0.000116069 4 6 0.000363139 -0.000010418 -0.000186047 5 6 0.000013540 -0.000096597 -0.000056388 6 6 -0.000628340 -0.000122798 0.000361486 7 1 0.000055361 -0.000061383 -0.000071532 8 1 -0.000022088 -0.000035276 -0.000034264 9 1 -0.000056694 -0.000000584 0.000043023 10 1 0.000028323 0.000142106 -0.000245801 11 1 -0.000196544 -0.000024047 0.000040355 12 1 0.000662318 0.000043456 -0.000036345 13 6 0.000066209 0.000458647 0.000091485 14 1 -0.000582238 -0.000122778 0.000147827 15 1 0.000214093 -0.000462532 -0.000119825 16 1 0.000097993 0.000082752 0.000071003 17 6 -0.001064665 0.000648110 -0.000609247 18 1 -0.000101226 0.000133520 -0.000213407 19 1 0.000490976 -0.000820798 -0.000171700 20 1 0.000560151 0.000022434 0.000744973 21 6 0.000447446 -0.000644426 -0.000422566 22 1 -0.000357473 0.000469488 0.000156795 23 1 0.000016964 0.000005944 -0.000005180 24 1 0.000024833 0.000000665 0.000049741 25 6 0.000243699 0.000004850 -0.000259373 26 1 -0.000162800 0.000101691 0.000270452 27 1 -0.000076855 -0.000237849 -0.000089898 28 6 -0.000011479 0.000181660 0.000103882 29 1 0.000006854 -0.000028078 -0.000042566 30 1 -0.000023649 0.000002272 -0.000018512 31 6 -0.000063796 -0.000035593 -0.000021541 32 1 0.000029402 0.000151790 0.000129911 33 6 -0.000034288 0.000049795 0.000171702 34 6 -0.000013387 -0.000052976 0.000363161 35 1 -0.000033542 -0.000015511 -0.000052619 36 1 0.000054291 0.000009043 -0.000115094 37 1 -0.000001497 0.000032353 -0.000043041 38 6 -0.000045934 -0.000017454 0.000054503 39 1 -0.000004515 0.000025800 -0.000000103 40 7 -0.000013514 -0.000071461 0.000088540 41 1 -0.000054436 0.000053252 0.000045510 42 1 0.000015365 0.000006199 -0.000016325 43 6 -0.000029898 0.000083113 0.000044365 44 1 -0.000002626 -0.000041021 -0.000015578 45 1 0.000013589 -0.000012751 0.000000389 46 6 -0.000064053 0.000064996 -0.000033718 47 6 -0.000007846 -0.000048108 -0.000146310 48 1 -0.000185180 -0.000052351 0.000104453 49 1 0.000007138 0.000040218 -0.000073316 50 1 0.000118435 0.000019048 0.000108066 51 6 -0.000008901 0.000029091 -0.000045879 52 1 -0.000008802 0.000017497 0.000026110 53 6 -0.000017099 -0.000002078 -0.000054749 54 1 0.000001166 0.000007141 0.000013177 55 1 0.000010397 0.000009750 0.000013242 56 17 0.000048622 -0.000230802 -0.000227490 57 1 -0.000015467 -0.000003445 -0.000064701 58 1 0.000056055 0.000059606 0.000222387 59 1 -0.000041944 -0.000031237 -0.000013918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064665 RMS 0.000218383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15768 NET REACTION COORDINATE UP TO THIS POINT = 27.03923 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654704 0.658962 0.625051 2 6 0 -2.938877 -0.778313 0.133415 3 6 0 -3.839622 -1.190673 -0.913518 4 6 0 -3.839067 -0.426728 -2.161232 5 6 0 -4.463126 0.967490 -1.775565 6 6 0 -3.720881 1.570993 -0.601499 7 1 0 -2.003195 -0.409640 -0.304874 8 1 0 -2.820373 -0.241838 -2.511150 9 1 0 -4.430729 -0.899332 -2.946833 10 1 0 -4.389774 1.596053 -2.666742 11 1 0 -5.528412 0.842253 -1.562417 12 1 0 -2.700195 1.834910 -0.906191 13 6 0 -2.721623 1.258940 1.674690 14 1 0 -1.705436 1.383337 1.295741 15 1 0 -3.107127 2.247086 1.941013 16 1 0 -2.690786 0.663496 2.588443 17 6 0 -5.032416 0.430960 1.244724 18 1 0 -4.997311 -0.281823 2.071967 19 1 0 -5.387537 1.379490 1.653305 20 1 0 -5.785180 0.083851 0.534594 21 6 0 -4.844897 -2.244279 -0.720436 22 1 0 -4.379451 -3.166684 -1.108082 23 1 0 -5.094435 -2.432096 0.323405 24 1 0 -5.737997 -2.082207 -1.328127 25 6 0 -2.640692 -1.790784 1.248361 26 1 0 -3.319479 -1.656331 2.096613 27 1 0 -2.830401 -2.801647 0.873856 28 6 0 -1.188089 -1.734455 1.758432 29 1 0 -1.025574 -0.818356 2.330033 30 1 0 -1.073283 -2.562103 2.469735 31 6 0 0.773439 -0.855376 0.548880 32 1 0 0.663024 0.002119 1.215853 33 6 0 -0.121747 -1.847684 0.692554 34 6 0 -0.118834 -3.123877 -0.101102 35 1 0 -1.016578 -3.216232 -0.725914 36 1 0 0.742298 -3.207654 -0.763442 37 1 0 -0.114650 -3.993142 0.565887 38 6 0 1.972633 -0.771372 -0.344625 39 1 0 1.875653 0.105913 -0.997823 40 7 0 -5.265907 4.556792 0.139275 41 1 0 -4.217770 2.508770 -0.304494 42 1 0 2.050349 -1.642422 -0.999644 43 6 0 3.260256 -0.607289 0.489461 44 1 0 3.108383 0.199461 1.214191 45 1 0 3.414636 -1.524927 1.071668 46 6 0 4.497746 -0.314986 -0.322758 47 6 0 4.981620 -1.432549 -1.201743 48 1 0 5.954594 -1.235934 -1.650518 49 1 0 5.064975 -2.358716 -0.623059 50 1 0 4.277752 -1.630939 -2.017520 51 6 0 5.087499 0.885477 -0.206659 52 1 0 4.655408 1.605492 0.485656 53 6 0 6.305605 1.364994 -0.910229 54 1 0 6.122734 2.309647 -1.424566 55 1 0 6.705809 0.649620 -1.625266 56 17 0 7.635336 1.715718 0.269180 57 1 0 -6.258000 4.590188 -0.070829 58 1 0 -5.156853 4.942579 1.071587 59 1 0 -4.816248 5.209951 -0.494073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3588813 0.0751973 0.0681963 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.5528954139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000021 0.000034 0.000142 Rot= 1.000000 -0.000017 0.000010 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96623694 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11299700D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73214852D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212953 -0.000320190 0.000214348 2 6 -0.000041967 0.000104121 -0.000208996 3 6 0.000250088 0.000104919 -0.000149309 4 6 -0.000028524 0.000069610 0.000168353 5 6 0.000100337 0.000095284 -0.000417816 6 6 0.000305980 0.000378574 0.000026616 7 1 -0.000006861 0.000004224 0.000013970 8 1 0.000165996 0.000007619 -0.000010291 9 1 -0.000003148 -0.000004858 -0.000055584 10 1 -0.000105724 -0.000176981 0.000289220 11 1 0.000199268 0.000031853 -0.000014125 12 1 -0.000481616 -0.000004112 0.000011818 13 6 -0.000218925 -0.000303440 0.000050781 14 1 0.000260954 0.000020928 -0.000116523 15 1 -0.000140098 0.000352401 0.000028217 16 1 -0.000023873 -0.000025598 0.000064952 17 6 0.000455037 -0.000592409 0.000165668 18 1 0.000099225 0.000005640 0.000090328 19 1 -0.000254731 0.000472697 0.000100507 20 1 -0.000352972 0.000022730 -0.000478254 21 6 -0.000095602 0.000118235 -0.000066624 22 1 0.000084923 -0.000316286 -0.000113310 23 1 0.000035222 -0.000013262 -0.000087648 24 1 0.000037133 0.000041303 0.000135169 25 6 -0.000348715 0.000263859 0.000452726 26 1 0.000277339 -0.000160643 -0.000403113 27 1 0.000000909 0.000149885 0.000033385 28 6 -0.000014924 0.000100113 0.000099544 29 1 -0.000038359 -0.000027516 -0.000008991 30 1 0.000047651 -0.000052100 0.000024351 31 6 -0.000009222 0.000188963 0.000212675 32 1 -0.000019786 -0.000190608 -0.000145968 33 6 0.000007914 0.000030080 0.000098248 34 6 0.000061071 0.000010740 0.000111183 35 1 0.000014332 -0.000006964 0.000036048 36 1 -0.000098180 0.000030938 0.000058398 37 1 0.000015282 0.000009877 -0.000027277 38 6 -0.000020240 0.000050853 0.000058319 39 1 0.000027535 -0.000023863 0.000020427 40 7 0.000033841 0.000064417 0.000265054 41 1 0.000241835 -0.000297445 -0.000176697 42 1 -0.000000313 0.000023780 0.000023709 43 6 -0.000056859 0.000040698 0.000024751 44 1 0.000009780 -0.000036068 -0.000029119 45 1 -0.000019305 0.000032696 -0.000028602 46 6 -0.000062572 0.000003981 0.000017654 47 6 -0.000104625 -0.000028756 0.000124937 48 1 0.000157520 0.000008289 -0.000076091 49 1 -0.000012027 0.000015800 0.000006842 50 1 -0.000066022 0.000013646 -0.000094357 51 6 -0.000011096 0.000049749 -0.000026101 52 1 -0.000001982 -0.000005408 -0.000002864 53 6 -0.000022139 0.000001698 -0.000045654 54 1 -0.000005086 0.000004118 0.000002771 55 1 -0.000003294 0.000008068 0.000000192 56 17 0.000043501 -0.000230660 -0.000213755 57 1 0.000018274 -0.000005164 0.000074901 58 1 -0.000067827 -0.000050880 -0.000179784 59 1 -0.000001377 -0.000059173 0.000070790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592409 RMS 0.000158662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15757 NET REACTION COORDINATE UP TO THIS POINT = 27.19679 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657309 0.657412 0.625962 2 6 0 -2.938111 -0.775679 0.133152 3 6 0 -3.835672 -1.189824 -0.916485 4 6 0 -3.832599 -0.424788 -2.163129 5 6 0 -4.459932 0.967555 -1.777641 6 6 0 -3.721429 1.571251 -0.600521 7 1 0 -2.001786 -0.405719 -0.302539 8 1 0 -2.811784 -0.237909 -2.508148 9 1 0 -4.419824 -0.897191 -2.952357 10 1 0 -4.388016 1.597040 -2.666840 11 1 0 -5.524628 0.839458 -1.566123 12 1 0 -2.702226 1.838042 -0.903483 13 6 0 -2.727827 1.258968 1.678177 14 1 0 -1.709924 1.383239 1.301810 15 1 0 -3.115737 2.248313 1.940810 16 1 0 -2.699184 0.665081 2.593451 17 6 0 -5.036403 0.426395 1.241090 18 1 0 -5.002312 -0.284799 2.069585 19 1 0 -5.397081 1.376157 1.645940 20 1 0 -5.786320 0.079278 0.525390 21 6 0 -4.839573 -2.245905 -0.726131 22 1 0 -4.371022 -3.167673 -1.112647 23 1 0 -5.090475 -2.435140 0.316630 24 1 0 -5.731407 -2.085857 -1.334477 25 6 0 -2.640973 -1.788131 1.248499 26 1 0 -3.321543 -1.658005 2.093719 27 1 0 -2.828294 -2.798275 0.871681 28 6 0 -1.189223 -1.732212 1.761324 29 1 0 -1.027755 -0.816221 2.333212 30 1 0 -1.075101 -2.560333 2.472584 31 6 0 0.772724 -0.853720 0.551730 32 1 0 0.660915 0.004216 1.216955 33 6 0 -0.121951 -1.846341 0.696516 34 6 0 -0.117568 -3.123588 -0.095284 35 1 0 -1.012577 -3.216181 -0.724146 36 1 0 0.746478 -3.208849 -0.753606 37 1 0 -0.116666 -3.991855 0.573253 38 6 0 1.971396 -0.769949 -0.342479 39 1 0 1.874010 0.107396 -0.995455 40 7 0 -5.266390 4.555843 0.144126 41 1 0 -4.219105 2.507094 -0.305326 42 1 0 2.048417 -1.640847 -0.997701 43 6 0 3.259820 -0.606123 0.490293 44 1 0 3.108889 0.200767 1.214982 45 1 0 3.414380 -1.523664 1.072502 46 6 0 4.496771 -0.314463 -0.323035 47 6 0 4.979737 -1.432536 -1.202016 48 1 0 5.952357 -1.236516 -1.651585 49 1 0 5.062992 -2.358720 -0.623643 50 1 0 4.275168 -1.630431 -2.017296 51 6 0 5.086792 0.885943 -0.208016 52 1 0 4.655255 1.606272 0.484265 53 6 0 6.304616 1.364875 -0.912463 54 1 0 6.122151 2.310448 -1.425262 55 1 0 6.703097 0.650016 -1.628973 56 17 0 7.636135 1.712610 0.265899 57 1 0 -6.258551 4.589030 -0.065290 58 1 0 -5.157939 4.941950 1.075912 59 1 0 -4.815887 5.208214 -0.489128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589458 0.0752030 0.0682154 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.6580213672 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000056 0.000053 0.000062 Rot= 1.000000 -0.000013 0.000019 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96625795 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11258909D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72997952D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085311 0.000196749 -0.000345899 2 6 -0.000120530 -0.000139120 0.000154203 3 6 0.000117408 -0.000128456 0.000126494 4 6 0.000559017 0.000046544 -0.000242930 5 6 0.000219431 -0.000160394 0.000555858 6 6 -0.000150528 -0.000572378 -0.000234862 7 1 -0.000025135 0.000026013 -0.000022301 8 1 -0.000308553 -0.000029313 0.000030026 9 1 -0.000004989 -0.000000386 0.000072660 10 1 0.000125531 0.000231278 -0.000342089 11 1 -0.000196448 -0.000017655 0.000048792 12 1 0.000325524 -0.000047880 -0.000010155 13 6 -0.000151916 0.000207464 0.000095273 14 1 -0.000170092 0.000037442 0.000063595 15 1 0.000190301 -0.000267539 -0.000021369 16 1 -0.000078916 0.000092829 -0.000148167 17 6 -0.000600104 0.000366021 -0.000538502 18 1 -0.000110270 -0.000084864 -0.000012157 19 1 0.000233554 -0.000361942 -0.000060315 20 1 0.000359307 0.000001357 0.000469060 21 6 0.000776780 0.000028505 -0.000053368 22 1 0.000003650 -0.000084807 -0.000118405 23 1 -0.000022853 0.000010024 0.000246629 24 1 -0.000414693 0.000159523 -0.000298540 25 6 0.000332022 -0.000315797 -0.000514053 26 1 -0.000349601 0.000209752 0.000479433 27 1 0.000028604 -0.000108030 -0.000011782 28 6 -0.000096928 0.000008066 0.000091628 29 1 0.000043473 0.000034329 0.000011936 30 1 -0.000065902 0.000097527 -0.000050666 31 6 -0.000079153 -0.000068754 -0.000016156 32 1 0.000026219 0.000118695 0.000084423 33 6 0.000027698 0.000124331 0.000101303 34 6 0.000090676 -0.000091029 0.000136931 35 1 0.000048374 0.000004304 0.000107058 36 1 -0.000106626 -0.000011670 0.000032606 37 1 -0.000009447 0.000067797 -0.000119516 38 6 -0.000005948 0.000067594 0.000076647 39 1 0.000020101 -0.000004212 -0.000005526 40 7 -0.000046653 -0.000188092 0.000223345 41 1 -0.000364979 0.000511987 0.000234714 42 1 -0.000002670 -0.000002568 0.000005703 43 6 -0.000032870 0.000035638 0.000028674 44 1 0.000007538 -0.000011082 -0.000005739 45 1 -0.000010424 0.000007227 -0.000006337 46 6 -0.000061436 -0.000062622 -0.000000563 47 6 -0.000202899 0.000073938 0.000077782 48 1 0.000221494 0.000037593 -0.000086692 49 1 -0.000011868 -0.000045012 0.000085887 50 1 -0.000071472 -0.000005580 -0.000108169 51 6 0.000005682 0.000050410 -0.000025898 52 1 -0.000000293 0.000015186 0.000014359 53 6 -0.000039719 0.000023546 -0.000036468 54 1 0.000002323 -0.000006283 -0.000001228 55 1 0.000004343 0.000002069 0.000008897 56 17 0.000041763 -0.000234655 -0.000227804 57 1 0.000000517 0.000040016 -0.000117759 58 1 0.000076664 0.000065531 0.000184177 59 1 -0.000059390 0.000050835 -0.000064681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776780 RMS 0.000189975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16075 NET REACTION COORDINATE UP TO THIS POINT = 27.35755 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658963 0.657926 0.623685 2 6 0 -2.937037 -0.776451 0.133974 3 6 0 -3.830803 -1.190003 -0.917772 4 6 0 -3.825871 -0.423967 -2.163854 5 6 0 -4.456899 0.967098 -1.779206 6 6 0 -3.722017 1.571558 -0.601931 7 1 0 -2.000232 -0.404294 -0.298947 8 1 0 -2.805910 -0.234636 -2.507458 9 1 0 -4.410878 -0.897236 -2.954092 10 1 0 -4.381757 1.596931 -2.669405 11 1 0 -5.522553 0.837807 -1.570984 12 1 0 -2.701804 1.839147 -0.902313 13 6 0 -2.733428 1.260646 1.678590 14 1 0 -1.715078 1.387770 1.304906 15 1 0 -3.122985 2.248223 1.942091 16 1 0 -2.706602 0.665662 2.593097 17 6 0 -5.039156 0.424990 1.235935 18 1 0 -5.007273 -0.288965 2.062707 19 1 0 -5.399273 1.372533 1.642916 20 1 0 -5.787432 0.077302 0.520924 21 6 0 -4.833471 -2.247113 -0.731503 22 1 0 -4.360581 -3.168359 -1.115695 23 1 0 -5.089291 -2.435870 0.310684 24 1 0 -5.723303 -2.088869 -1.346175 25 6 0 -2.641698 -1.788589 1.249851 26 1 0 -3.323434 -1.654152 2.095892 27 1 0 -2.828538 -2.799678 0.875379 28 6 0 -1.190745 -1.729724 1.763880 29 1 0 -1.030482 -0.811931 2.333391 30 1 0 -1.076966 -2.555219 2.477682 31 6 0 0.771418 -0.851654 0.553805 32 1 0 0.659456 0.007603 1.217858 33 6 0 -0.122430 -1.844774 0.700162 34 6 0 -0.116702 -3.123255 -0.089613 35 1 0 -1.009508 -3.215775 -0.721513 36 1 0 0.749693 -3.210676 -0.744276 37 1 0 -0.119559 -3.990358 0.580131 38 6 0 1.970082 -0.768545 -0.340590 39 1 0 1.872930 0.108551 -0.993956 40 7 0 -5.266703 4.554141 0.151874 41 1 0 -4.223154 2.507872 -0.305530 42 1 0 2.046470 -1.639766 -0.995412 43 6 0 3.259046 -0.604869 0.491184 44 1 0 3.109134 0.202349 1.215695 45 1 0 3.413657 -1.522212 1.073610 46 6 0 4.495395 -0.313852 -0.323351 47 6 0 4.976644 -1.432002 -1.203324 48 1 0 5.950462 -1.238072 -1.651651 49 1 0 5.056669 -2.359213 -0.626056 50 1 0 4.272334 -1.626813 -2.019771 51 6 0 5.086068 0.886355 -0.208801 52 1 0 4.655625 1.606874 0.484042 53 6 0 6.303529 1.364671 -0.914233 54 1 0 6.121563 2.310897 -1.425990 55 1 0 6.700368 0.650018 -1.631898 56 17 0 7.636673 1.709674 0.263156 57 1 0 -6.258987 4.589117 -0.057916 58 1 0 -5.157626 4.937163 1.085400 59 1 0 -4.816649 5.208828 -0.479557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3590259 0.0752216 0.0682417 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8473914412 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000058 0.000097 0.000121 Rot= 1.000000 -0.000018 0.000012 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96628000 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11365649D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73286336D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225345 -0.000124418 0.000318173 2 6 0.000190695 0.000240227 0.000067795 3 6 0.000113289 -0.000002176 -0.000255086 4 6 -0.000026756 -0.000003338 -0.000094033 5 6 -0.000036638 0.000136257 -0.000792605 6 6 -0.000219664 0.000577148 0.000411588 7 1 0.000011995 -0.000059973 -0.000005885 8 1 0.000207379 0.000009502 -0.000026951 9 1 -0.000029060 0.000010319 -0.000005817 10 1 -0.000142416 -0.000195147 0.000295312 11 1 0.000124012 0.000018659 -0.000023158 12 1 -0.000004495 0.000070702 -0.000005330 13 6 0.000010044 -0.000301277 0.000067589 14 1 -0.000034235 -0.000038056 0.000052052 15 1 -0.000106487 0.000191503 -0.000011505 16 1 0.000050267 0.000052822 -0.000092596 17 6 0.000188827 -0.000513463 0.000143091 18 1 0.000129848 0.000177455 -0.000068276 19 1 -0.000201615 0.000346295 0.000156926 20 1 -0.000211312 0.000003184 -0.000353064 21 6 -0.000194236 -0.000330509 -0.000547515 22 1 -0.000205739 0.000156345 0.000085492 23 1 0.000012944 -0.000014228 -0.000113957 24 1 0.000409080 -0.000045362 0.000427495 25 6 -0.000362901 0.000470453 0.000589748 26 1 0.000347644 -0.000223548 -0.000460866 27 1 -0.000074628 -0.000005804 -0.000030641 28 6 0.000052391 0.000158426 0.000082215 29 1 -0.000042325 0.000005743 -0.000015493 30 1 0.000073612 -0.000111740 0.000039582 31 6 0.000006491 0.000149172 0.000143555 32 1 -0.000010498 -0.000066337 -0.000041184 33 6 -0.000002580 0.000037542 0.000135973 34 6 0.000025577 -0.000030874 0.000171120 35 1 0.000025751 0.000016121 0.000053760 36 1 -0.000039656 -0.000024828 -0.000059528 37 1 0.000013935 -0.000010272 -0.000035149 38 6 -0.000055183 0.000042686 0.000037598 39 1 -0.000011471 -0.000017547 -0.000003107 40 7 -0.000171512 0.000062015 0.000328790 41 1 0.000395042 -0.000566766 -0.000210987 42 1 0.000008308 -0.000009413 -0.000024849 43 6 -0.000014270 0.000054567 0.000047175 44 1 -0.000010719 -0.000005150 0.000001529 45 1 0.000010770 -0.000015961 0.000004571 46 6 -0.000030283 -0.000003426 -0.000007698 47 6 -0.000195602 0.000073700 0.000021236 48 1 0.000116473 0.000040752 -0.000024436 49 1 -0.000004708 -0.000018088 0.000055840 50 1 -0.000008420 -0.000003907 -0.000044574 51 6 -0.000033733 0.000001366 -0.000013673 52 1 0.000007007 -0.000019920 -0.000002583 53 6 -0.000022758 -0.000008585 -0.000044464 54 1 0.000002258 -0.000000417 0.000009045 55 1 0.000007193 0.000006867 0.000022088 56 17 0.000042923 -0.000225253 -0.000247902 57 1 0.000158594 -0.000023586 0.000064958 58 1 -0.000025855 -0.000065764 -0.000232087 59 1 0.000012753 -0.000024695 0.000060698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792605 RMS 0.000180357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16007 NET REACTION COORDINATE UP TO THIS POINT = 27.51761 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.661758 0.657625 0.623746 2 6 0 -2.936510 -0.774345 0.135059 3 6 0 -3.826828 -1.190046 -0.920681 4 6 0 -3.819343 -0.423572 -2.167046 5 6 0 -4.453401 0.966641 -1.783571 6 6 0 -3.722822 1.571667 -0.601996 7 1 0 -1.998851 -0.401734 -0.295730 8 1 0 -2.797749 -0.233114 -2.506969 9 1 0 -4.401394 -0.897276 -2.959153 10 1 0 -4.378959 1.597168 -2.672006 11 1 0 -5.518951 0.834791 -1.577618 12 1 0 -2.701992 1.841323 -0.899223 13 6 0 -2.738615 1.261353 1.679557 14 1 0 -1.719970 1.390432 1.307860 15 1 0 -3.131485 2.248769 1.941737 16 1 0 -2.711454 0.667130 2.594004 17 6 0 -5.043282 0.423377 1.232616 18 1 0 -5.011388 -0.288120 2.060538 19 1 0 -5.408207 1.371862 1.636387 20 1 0 -5.788087 0.074246 0.513031 21 6 0 -4.828577 -2.248982 -0.737319 22 1 0 -4.356125 -3.168647 -1.121388 23 1 0 -5.085464 -2.439576 0.304015 24 1 0 -5.716712 -2.090497 -1.350301 25 6 0 -2.641940 -1.786225 1.251539 26 1 0 -3.324426 -1.655853 2.095421 27 1 0 -2.827770 -2.797113 0.875310 28 6 0 -1.191166 -1.727693 1.767216 29 1 0 -1.031798 -0.809636 2.336547 30 1 0 -1.077648 -2.553529 2.481115 31 6 0 0.771022 -0.850036 0.556907 32 1 0 0.658679 0.009570 1.220394 33 6 0 -0.122190 -1.843607 0.704191 34 6 0 -0.115637 -3.123142 -0.084357 35 1 0 -1.007494 -3.216059 -0.717697 36 1 0 0.751750 -3.211867 -0.738048 37 1 0 -0.119539 -3.989592 0.586239 38 6 0 1.968851 -0.766933 -0.338512 39 1 0 1.871097 0.110715 -0.991023 40 7 0 -5.267573 4.552706 0.159434 41 1 0 -4.223801 2.505907 -0.307024 42 1 0 2.044324 -1.637594 -0.994319 43 6 0 3.258645 -0.604275 0.492313 44 1 0 3.109641 0.202419 1.217703 45 1 0 3.413637 -1.522268 1.073837 46 6 0 4.494117 -0.313366 -0.323442 47 6 0 4.973968 -1.431289 -1.204321 48 1 0 5.949456 -1.239092 -1.649914 49 1 0 5.050143 -2.359619 -0.628280 50 1 0 4.271180 -1.622759 -2.022821 51 6 0 5.085474 0.886510 -0.209180 52 1 0 4.656404 1.606897 0.484709 53 6 0 6.302378 1.364301 -0.915928 54 1 0 6.120580 2.311226 -1.426447 55 1 0 6.697502 0.649973 -1.634827 56 17 0 7.637523 1.706834 0.259854 57 1 0 -6.259290 4.585624 -0.051030 58 1 0 -5.159794 4.933913 1.093586 59 1 0 -4.818058 5.209688 -0.470139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3590155 0.0752254 0.0682605 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8103809748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000060 0.000048 0.000082 Rot= 1.000000 -0.000024 0.000015 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96630189 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11432859D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73007068D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055805 -0.000043911 -0.000165315 2 6 -0.000280117 -0.000050867 -0.000381472 3 6 0.000404247 0.000170686 0.000201662 4 6 0.000360125 0.000067188 0.000199117 5 6 0.000176310 -0.000147056 0.000557403 6 6 0.000327130 -0.000497638 -0.000553563 7 1 -0.000045877 0.000027021 0.000015374 8 1 -0.000153551 -0.000025218 0.000021346 9 1 -0.000014022 -0.000022725 -0.000012681 10 1 0.000115484 0.000175455 -0.000260927 11 1 -0.000063100 -0.000004558 0.000021745 12 1 -0.000087136 -0.000084727 -0.000003593 13 6 -0.000291302 0.000438550 0.000181103 14 1 0.000035424 0.000009219 -0.000066449 15 1 0.000174777 -0.000194546 -0.000008180 16 1 -0.000038925 -0.000118316 0.000173267 17 6 -0.000327644 0.000305584 -0.000615973 18 1 -0.000093866 -0.000216085 0.000160539 19 1 0.000218257 -0.000299335 -0.000099364 20 1 0.000162790 -0.000005246 0.000368176 21 6 0.000654462 0.000291890 0.000566462 22 1 0.000262473 -0.000554274 -0.000311635 23 1 0.000033470 0.000037314 0.000099919 24 1 -0.000786219 0.000198683 -0.000547004 25 6 0.000230569 -0.000316031 -0.000444779 26 1 -0.000287072 0.000206625 0.000371311 27 1 0.000076721 0.000047470 0.000018891 28 6 -0.000092317 -0.000003233 0.000059237 29 1 0.000033768 -0.000004195 -0.000004599 30 1 -0.000045878 0.000068053 -0.000037111 31 6 -0.000053250 0.000052123 0.000082508 32 1 0.000001992 -0.000042416 -0.000053092 33 6 -0.000021860 0.000048881 0.000078855 34 6 0.000121802 0.000032071 0.000053296 35 1 0.000050549 0.000012012 0.000115594 36 1 -0.000173235 0.000043372 0.000091242 37 1 -0.000009754 0.000010542 -0.000033925 38 6 -0.000016510 0.000044251 0.000089166 39 1 0.000024917 -0.000005325 -0.000006254 40 7 0.000291930 0.000036944 0.000196219 41 1 -0.000361929 0.000488562 0.000116327 42 1 0.000002551 0.000016912 0.000031894 43 6 -0.000038957 0.000008907 0.000052476 44 1 0.000003870 -0.000031805 -0.000042915 45 1 -0.000022122 0.000051319 -0.000028114 46 6 -0.000034805 0.000042760 0.000027133 47 6 -0.000105572 0.000047662 0.000018930 48 1 0.000083290 0.000008977 -0.000020659 49 1 0.000005331 -0.000008905 0.000016609 50 1 -0.000038353 -0.000011754 -0.000051938 51 6 -0.000025107 0.000018433 0.000023625 52 1 0.000013905 -0.000028532 -0.000029815 53 6 -0.000040467 0.000013055 -0.000025686 54 1 0.000003376 -0.000005978 -0.000000799 55 1 0.000003818 -0.000000817 0.000004461 56 17 0.000061224 -0.000217112 -0.000233295 57 1 -0.000230413 0.000033987 -0.000024147 58 1 -0.000036766 -0.000011893 -0.000027114 59 1 -0.000062632 -0.000102008 0.000076507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786219 RMS 0.000199205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15956 NET REACTION COORDINATE UP TO THIS POINT = 27.67718 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663544 0.657199 0.623086 2 6 0 -2.935474 -0.773274 0.134170 3 6 0 -3.822503 -1.189103 -0.921929 4 6 0 -3.813055 -0.421882 -2.166906 5 6 0 -4.449962 0.966932 -1.784286 6 6 0 -3.722271 1.571933 -0.602397 7 1 0 -1.997600 -0.398465 -0.293758 8 1 0 -2.791206 -0.229351 -2.504145 9 1 0 -4.391746 -0.895924 -2.961487 10 1 0 -4.372461 1.597786 -2.673499 11 1 0 -5.516031 0.834084 -1.581399 12 1 0 -2.701409 1.842601 -0.897390 13 6 0 -2.745008 1.262256 1.684019 14 1 0 -1.724888 1.389860 1.315360 15 1 0 -3.137199 2.249756 1.943320 16 1 0 -2.722738 0.668641 2.600191 17 6 0 -5.046292 0.420052 1.227391 18 1 0 -5.016981 -0.294364 2.054066 19 1 0 -5.410492 1.366345 1.633647 20 1 0 -5.790526 0.071304 0.508578 21 6 0 -4.822631 -2.250491 -0.742338 22 1 0 -4.343162 -3.170255 -1.124890 23 1 0 -5.083368 -2.441278 0.297852 24 1 0 -5.709944 -2.095392 -1.362789 25 6 0 -2.642510 -1.785318 1.250959 26 1 0 -3.326886 -1.652067 2.094610 27 1 0 -2.827114 -2.796501 0.875650 28 6 0 -1.192878 -1.725341 1.769099 29 1 0 -1.034595 -0.806230 2.337229 30 1 0 -1.080303 -2.549754 2.484601 31 6 0 0.769733 -0.848166 0.558781 32 1 0 0.656060 0.012570 1.220076 33 6 0 -0.122744 -1.842128 0.707628 34 6 0 -0.114651 -3.122768 -0.078420 35 1 0 -1.006628 -3.218131 -0.711244 36 1 0 0.752720 -3.211150 -0.731777 37 1 0 -0.117396 -3.987792 0.594179 38 6 0 1.967614 -0.765705 -0.336632 39 1 0 1.870073 0.111749 -0.989423 40 7 0 -5.268982 4.551080 0.164414 41 1 0 -4.227412 2.506189 -0.307974 42 1 0 2.042724 -1.636547 -0.992029 43 6 0 3.257847 -0.603127 0.493243 44 1 0 3.109628 0.203914 1.218203 45 1 0 3.412802 -1.520730 1.075090 46 6 0 4.492886 -0.312980 -0.323470 47 6 0 4.971383 -1.430816 -1.205282 48 1 0 5.950738 -1.242640 -1.643783 49 1 0 5.038646 -2.361703 -0.632246 50 1 0 4.272625 -1.615298 -2.028854 51 6 0 5.085042 0.886521 -0.209718 52 1 0 4.657088 1.607079 0.484492 53 6 0 6.301470 1.363538 -0.917763 54 1 0 6.119890 2.310878 -1.427575 55 1 0 6.694816 0.649216 -1.637689 56 17 0 7.638414 1.704108 0.256594 57 1 0 -6.261582 4.584980 -0.044468 58 1 0 -5.160621 4.932546 1.098146 59 1 0 -4.819646 5.207383 -0.465563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3591398 0.0752375 0.0682825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0306960557 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000068 0.000050 0.000104 Rot= 1.000000 -0.000017 0.000017 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96631922 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11362407D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73207360D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018199 0.000147602 0.000193987 2 6 0.000307641 0.000040848 0.000707895 3 6 -0.000239049 -0.000343072 -0.000421933 4 6 0.000177977 -0.000020465 -0.000442908 5 6 0.000173556 0.000090732 -0.000586917 6 6 -0.000438548 0.000470316 0.000348320 7 1 0.000059942 -0.000013390 -0.000064129 8 1 -0.000002795 0.000001078 0.000000103 9 1 -0.000019996 0.000038462 0.000078228 10 1 -0.000100110 -0.000165977 0.000289576 11 1 0.000013719 0.000038999 0.000015582 12 1 0.000052045 0.000058359 0.000003029 13 6 -0.000125194 -0.000663302 -0.000110607 14 1 -0.000004627 -0.000002369 0.000148532 15 1 -0.000149452 0.000246555 0.000009517 16 1 0.000037262 0.000157442 -0.000458953 17 6 0.000107123 -0.000527272 0.000348747 18 1 0.000128754 0.000204252 -0.000162691 19 1 -0.000230010 0.000361437 0.000140081 20 1 -0.000129984 0.000006412 -0.000365289 21 6 0.000013413 -0.000490883 -0.001278262 22 1 -0.000475580 0.000684470 0.000289849 23 1 -0.000084927 -0.000044554 0.000123459 24 1 0.000828187 -0.000090194 0.000742091 25 6 -0.000197981 0.000261015 0.000425420 26 1 0.000240964 -0.000157481 -0.000298630 27 1 -0.000063318 -0.000026085 0.000001663 28 6 -0.000042952 0.000169240 0.000136311 29 1 -0.000023969 -0.000040179 -0.000033876 30 1 0.000005270 -0.000009339 -0.000016509 31 6 -0.000048477 -0.000000343 0.000004666 32 1 0.000018396 0.000111660 0.000093156 33 6 0.000028005 0.000092286 0.000079655 34 6 0.000028417 -0.000117399 0.000130638 35 1 0.000078269 0.000005108 0.000097260 36 1 -0.000076573 -0.000039850 -0.000018915 37 1 0.000012085 0.000021413 -0.000111905 38 6 -0.000042397 0.000074699 0.000049354 39 1 -0.000000574 -0.000011367 -0.000019954 40 7 -0.000388372 -0.000174968 0.000156396 41 1 0.000346153 -0.000320548 -0.000054194 42 1 0.000011852 -0.000046869 -0.000041889 43 6 -0.000019281 0.000060516 0.000030999 44 1 -0.000009590 0.000034223 0.000022151 45 1 0.000009851 -0.000032390 0.000019186 46 6 -0.000064846 -0.000007934 0.000036425 47 6 -0.000178506 0.000006403 0.000072407 48 1 0.000150708 0.000015159 -0.000086947 49 1 0.000008395 0.000025453 0.000022284 50 1 -0.000039759 -0.000004787 -0.000055368 51 6 -0.000005872 -0.000000082 -0.000007522 52 1 -0.000012616 0.000025507 0.000024196 53 6 -0.000031828 -0.000014448 -0.000028469 54 1 0.000004673 0.000000979 0.000004352 55 1 0.000015079 0.000008133 0.000023279 56 17 0.000058321 -0.000215043 -0.000254858 57 1 0.000261128 0.000003989 -0.000049746 58 1 0.000092701 0.000052457 0.000183475 59 1 -0.000004507 0.000065383 -0.000081798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278262 RMS 0.000229076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16031 NET REACTION COORDINATE UP TO THIS POINT = 27.83748 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.665897 0.657357 0.622279 2 6 0 -2.934738 -0.772998 0.136486 3 6 0 -3.818084 -1.189979 -0.924479 4 6 0 -3.806193 -0.421580 -2.169502 5 6 0 -4.446819 0.966032 -1.787530 6 6 0 -3.724099 1.572571 -0.602679 7 1 0 -1.995792 -0.397830 -0.289545 8 1 0 -2.783572 -0.226993 -2.503271 9 1 0 -4.382043 -0.895867 -2.965636 10 1 0 -4.369441 1.597377 -2.675397 11 1 0 -5.513204 0.830782 -1.587315 12 1 0 -2.703287 1.845938 -0.895300 13 6 0 -2.749432 1.262668 1.682612 14 1 0 -1.728570 1.393462 1.316694 15 1 0 -3.145169 2.249878 1.941658 16 1 0 -2.726530 0.669609 2.597964 17 6 0 -5.049547 0.418521 1.224300 18 1 0 -5.020796 -0.295821 2.049910 19 1 0 -5.418085 1.365062 1.628724 20 1 0 -5.790348 0.070166 0.500014 21 6 0 -4.817424 -2.251594 -0.747867 22 1 0 -4.341374 -3.168968 -1.131152 23 1 0 -5.079625 -2.444418 0.292079 24 1 0 -5.702588 -2.094149 -1.364903 25 6 0 -2.642969 -1.784747 1.253613 26 1 0 -3.327797 -1.652937 2.096149 27 1 0 -2.826494 -2.796138 0.878336 28 6 0 -1.193742 -1.722890 1.772144 29 1 0 -1.036690 -0.802647 2.338442 30 1 0 -1.080984 -2.545737 2.489195 31 6 0 0.768731 -0.846199 0.560644 32 1 0 0.655593 0.015620 1.221629 33 6 0 -0.123139 -1.840614 0.710813 34 6 0 -0.113666 -3.122660 -0.073301 35 1 0 -1.006049 -3.221198 -0.704574 36 1 0 0.752901 -3.210437 -0.727705 37 1 0 -0.113400 -3.986537 0.600659 38 6 0 1.966461 -0.764397 -0.335161 39 1 0 1.869007 0.112862 -0.988224 40 7 0 -5.269094 4.550023 0.171828 41 1 0 -4.229397 2.505744 -0.308456 42 1 0 2.041234 -1.635496 -0.990353 43 6 0 3.256930 -0.601835 0.494286 44 1 0 3.109318 0.205648 1.218922 45 1 0 3.411758 -1.519284 1.076470 46 6 0 4.491554 -0.312465 -0.323232 47 6 0 4.967737 -1.429956 -1.207089 48 1 0 5.951555 -1.247051 -1.638520 49 1 0 5.024359 -2.364096 -0.638151 50 1 0 4.272827 -1.605161 -2.036325 51 6 0 5.084722 0.886556 -0.209572 52 1 0 4.658277 1.607217 0.485574 53 6 0 6.300642 1.362703 -0.919014 54 1 0 6.119295 2.310290 -1.428460 55 1 0 6.692444 0.648148 -1.639554 56 17 0 7.639252 1.701662 0.253820 57 1 0 -6.261302 4.583833 -0.037478 58 1 0 -5.160011 4.927308 1.108085 59 1 0 -4.820740 5.209429 -0.455953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3591507 0.0752481 0.0683042 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0900449929 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000060 0.000090 0.000078 Rot= 1.000000 -0.000024 0.000010 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96634075 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11399161D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73110916D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008355 -0.000179725 -0.000065762 2 6 -0.000261768 0.000022207 -0.000685171 3 6 0.000582598 0.000401149 0.000289405 4 6 0.000299209 0.000084815 0.000241596 5 6 -0.000057283 -0.000069559 0.000101927 6 6 0.000068860 -0.000210699 -0.000233214 7 1 -0.000086920 0.000024438 0.000061042 8 1 -0.000027512 -0.000025343 -0.000029904 9 1 -0.000067009 -0.000045113 -0.000057145 10 1 0.000034462 0.000117500 -0.000159514 11 1 0.000050405 -0.000010300 -0.000008228 12 1 0.000141534 -0.000054139 0.000004027 13 6 -0.000078968 0.000649248 0.000272971 14 1 -0.000171528 -0.000042547 -0.000027545 15 1 0.000185006 -0.000246895 0.000003915 16 1 -0.000019326 -0.000160581 0.000143976 17 6 -0.000431498 0.000176543 -0.000762613 18 1 -0.000038756 -0.000149015 0.000187130 19 1 0.000154021 -0.000191838 0.000004905 20 1 0.000220903 0.000019773 0.000401341 21 6 0.000297568 0.000333768 0.000975734 22 1 0.000435003 -0.000882223 -0.000407051 23 1 0.000122784 0.000062272 -0.000106558 24 1 -0.000966364 0.000208965 -0.000662976 25 6 -0.000046475 0.000159272 -0.000036070 26 1 -0.000046684 0.000023126 0.000078827 27 1 -0.000029905 -0.000031915 -0.000050171 28 6 0.000052707 0.000050864 0.000018918 29 1 0.000037423 0.000050926 0.000027381 30 1 0.000063353 -0.000082376 0.000027397 31 6 -0.000035432 0.000206506 0.000210596 32 1 -0.000024264 -0.000211433 -0.000165252 33 6 -0.000013206 0.000111102 0.000173794 34 6 0.000132320 -0.000001388 0.000247473 35 1 -0.000073657 0.000013541 0.000016140 36 1 -0.000035089 -0.000019066 -0.000035527 37 1 -0.000007137 -0.000001771 -0.000060410 38 6 -0.000076921 0.000053451 0.000056403 39 1 -0.000009122 -0.000008869 -0.000017939 40 7 0.000070219 0.000134275 0.000579848 41 1 -0.000143696 0.000023997 0.000006752 42 1 0.000013659 -0.000020321 -0.000014279 43 6 -0.000015352 0.000048133 0.000040191 44 1 -0.000014616 0.000015031 0.000010626 45 1 0.000017309 -0.000012962 0.000009856 46 6 -0.000029619 -0.000022701 -0.000006635 47 6 -0.000182585 0.000029973 -0.000071405 48 1 -0.000013964 0.000015022 -0.000001584 49 1 0.000014550 0.000073226 0.000001022 50 1 0.000073162 -0.000003533 0.000076631 51 6 -0.000012273 -0.000006032 0.000021975 52 1 0.000001293 -0.000014395 -0.000011470 53 6 -0.000020065 -0.000028837 -0.000026848 54 1 0.000003678 -0.000000480 0.000008489 55 1 0.000006936 0.000003358 0.000013905 56 17 0.000080220 -0.000196425 -0.000245074 57 1 -0.000021324 0.000015403 0.000085316 58 1 -0.000102902 -0.000155941 -0.000567796 59 1 0.000010393 -0.000041459 0.000116632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975734 RMS 0.000217445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15716 NET REACTION COORDINATE UP TO THIS POINT = 27.99465 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667555 0.657091 0.621266 2 6 0 -2.934328 -0.771525 0.135731 3 6 0 -3.814442 -1.189026 -0.926037 4 6 0 -3.799999 -0.420935 -2.170907 5 6 0 -4.443135 0.965849 -1.790587 6 6 0 -3.723355 1.572174 -0.603902 7 1 0 -1.995246 -0.394281 -0.287292 8 1 0 -2.776824 -0.225528 -2.502540 9 1 0 -4.373289 -0.896136 -2.968711 10 1 0 -4.363764 1.597741 -2.678409 11 1 0 -5.509562 0.829246 -1.592919 12 1 0 -2.701189 1.845838 -0.893261 13 6 0 -2.755035 1.264387 1.685334 14 1 0 -1.734421 1.397003 1.321084 15 1 0 -3.152307 2.249808 1.945278 16 1 0 -2.734193 0.669308 2.599854 17 6 0 -5.052654 0.417384 1.219753 18 1 0 -5.025213 -0.297391 2.045873 19 1 0 -5.421212 1.362816 1.625252 20 1 0 -5.792185 0.067648 0.496715 21 6 0 -4.812997 -2.253219 -0.752943 22 1 0 -4.329869 -3.171331 -1.135183 23 1 0 -5.077562 -2.446473 0.285554 24 1 0 -5.697636 -2.098658 -1.376724 25 6 0 -2.643454 -1.782546 1.254140 26 1 0 -3.329269 -1.651263 2.095809 27 1 0 -2.827130 -2.794196 0.878618 28 6 0 -1.194286 -1.721338 1.774721 29 1 0 -1.037633 -0.800938 2.341326 30 1 0 -1.081878 -2.544567 2.491856 31 6 0 0.767764 -0.844478 0.563106 32 1 0 0.652250 0.017810 1.221676 33 6 0 -0.122834 -1.839619 0.714688 34 6 0 -0.112338 -3.122798 -0.067605 35 1 0 -1.007497 -3.224279 -0.695318 36 1 0 0.752027 -3.209617 -0.725522 37 1 0 -0.107582 -3.985852 0.607353 38 6 0 1.965096 -0.762834 -0.333032 39 1 0 1.867391 0.114399 -0.986089 40 7 0 -5.271295 4.547784 0.179078 41 1 0 -4.230890 2.504075 -0.310050 42 1 0 2.039458 -1.633985 -0.988270 43 6 0 3.256171 -0.600716 0.495686 44 1 0 3.109403 0.206776 1.220627 45 1 0 3.411284 -1.518379 1.077610 46 6 0 4.490062 -0.311983 -0.323089 47 6 0 4.963946 -1.428974 -1.208709 48 1 0 5.950347 -1.249258 -1.636187 49 1 0 5.014166 -2.364793 -0.642050 50 1 0 4.271335 -1.598473 -2.041086 51 6 0 5.084650 0.886323 -0.209244 52 1 0 4.660087 1.606886 0.487219 53 6 0 6.299890 1.361640 -0.920378 54 1 0 6.118511 2.309573 -1.429162 55 1 0 6.689892 0.647032 -1.641841 56 17 0 7.640561 1.699092 0.250460 57 1 0 -6.263134 4.579945 -0.031437 58 1 0 -5.165126 4.925057 1.114350 59 1 0 -4.822743 5.208926 -0.446844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3592101 0.0752525 0.0683226 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1466176545 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000093 0.000004 0.000093 Rot= 1.000000 -0.000027 0.000014 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96636170 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11382719D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73107344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253075 0.000246942 0.000054500 2 6 0.000198801 0.000117834 0.000585931 3 6 -0.000141213 -0.000356434 -0.000343415 4 6 0.000144739 0.000008695 -0.000165330 5 6 0.000295904 0.000017681 -0.000112961 6 6 0.000184880 -0.000024214 -0.000106029 7 1 0.000093448 -0.000008699 -0.000097137 8 1 -0.000027671 -0.000000197 0.000023045 9 1 -0.000003268 0.000038901 0.000077079 10 1 -0.000022413 -0.000043031 0.000071289 11 1 -0.000102224 0.000024518 0.000030353 12 1 -0.000220810 -0.000009472 -0.000009971 13 6 -0.000372471 -0.000439299 0.000010289 14 1 0.000241513 -0.000022410 0.000010872 15 1 -0.000127529 0.000191378 -0.000037447 16 1 0.000133355 -0.000011108 -0.000048967 17 6 0.000214163 -0.000328964 0.000282693 18 1 0.000071214 0.000078412 -0.000060200 19 1 -0.000062055 0.000141376 -0.000018343 20 1 -0.000234217 -0.000050636 -0.000329865 21 6 0.000372212 -0.000447222 -0.001273446 22 1 -0.000505625 0.000761512 0.000288264 23 1 -0.000161832 -0.000061635 0.000282383 24 1 0.000633912 -0.000082594 0.000606633 25 6 0.000098240 -0.000297856 -0.000163807 26 1 -0.000082912 0.000128632 0.000110768 27 1 0.000083556 0.000133409 0.000067801 28 6 -0.000170138 0.000063328 0.000115514 29 1 0.000002553 -0.000058039 -0.000048826 30 1 -0.000091385 0.000084683 -0.000072091 31 6 -0.000040355 -0.000104667 -0.000139889 32 1 0.000042962 0.000236146 0.000175319 33 6 -0.000061112 -0.000032235 0.000005255 34 6 0.000002945 -0.000027618 -0.000035537 35 1 0.000208200 0.000013832 0.000159519 36 1 -0.000186670 0.000031943 0.000097261 37 1 -0.000007196 -0.000006556 -0.000034423 38 6 -0.000006564 0.000035715 0.000061268 39 1 0.000013655 -0.000002064 -0.000007773 40 7 0.000123677 -0.000083035 -0.000250728 41 1 -0.000011203 0.000197850 -0.000001641 42 1 0.000012808 -0.000000601 0.000005188 43 6 -0.000035186 0.000042108 0.000055936 44 1 0.000001027 -0.000026717 -0.000042378 45 1 -0.000014935 0.000028192 -0.000013002 46 6 -0.000025334 0.000090417 0.000021940 47 6 -0.000052786 0.000044657 -0.000145072 48 1 -0.000147341 -0.000020532 0.000070352 49 1 0.000040562 0.000023676 -0.000034746 50 1 0.000060427 -0.000014514 0.000104425 51 6 -0.000026616 -0.000006326 0.000044199 52 1 0.000011578 -0.000031555 -0.000037690 53 6 -0.000028753 -0.000010096 -0.000014960 54 1 0.000005494 0.000001097 -0.000001109 55 1 0.000008622 0.000000985 0.000012282 56 17 0.000095445 -0.000196588 -0.000237800 57 1 -0.000142925 0.000028792 -0.000084456 58 1 0.000063388 0.000131419 0.000523691 59 1 -0.000093466 -0.000139216 0.000014988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273446 RMS 0.000198001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15874 NET REACTION COORDINATE UP TO THIS POINT = 28.15338 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670321 0.657382 0.621216 2 6 0 -2.932731 -0.769906 0.136959 3 6 0 -3.809241 -1.189111 -0.928236 4 6 0 -3.793343 -0.419589 -2.172052 5 6 0 -4.439394 0.966070 -1.792227 6 6 0 -3.723763 1.573133 -0.603584 7 1 0 -1.992674 -0.392343 -0.284346 8 1 0 -2.769727 -0.222069 -2.500799 9 1 0 -4.364028 -0.894704 -2.971430 10 1 0 -4.358621 1.598192 -2.679744 11 1 0 -5.506496 0.827992 -1.597691 12 1 0 -2.702116 1.849019 -0.890776 13 6 0 -2.760772 1.263886 1.688004 14 1 0 -1.738803 1.397671 1.326679 15 1 0 -3.160495 2.249599 1.946188 16 1 0 -2.740428 0.669478 2.602872 17 6 0 -5.056272 0.413786 1.215306 18 1 0 -5.029289 -0.300407 2.041429 19 1 0 -5.429311 1.358999 1.618761 20 1 0 -5.792678 0.062963 0.487740 21 6 0 -4.806176 -2.254237 -0.758189 22 1 0 -4.326007 -3.169661 -1.140967 23 1 0 -5.073435 -2.449453 0.280204 24 1 0 -5.689097 -2.098352 -1.379739 25 6 0 -2.644002 -1.781884 1.254815 26 1 0 -3.331148 -1.647906 2.096100 27 1 0 -2.826167 -2.793592 0.880253 28 6 0 -1.196080 -1.719144 1.776927 29 1 0 -1.040448 -0.797813 2.342000 30 1 0 -1.084773 -2.541049 2.495376 31 6 0 0.766150 -0.842647 0.564505 32 1 0 0.651390 0.021122 1.222686 33 6 0 -0.123897 -1.838235 0.717654 34 6 0 -0.111214 -3.122777 -0.061916 35 1 0 -1.007736 -3.230034 -0.685660 36 1 0 0.750727 -3.206661 -0.722654 37 1 0 -0.099708 -3.984291 0.615146 38 6 0 1.963600 -0.761705 -0.331665 39 1 0 1.865925 0.115136 -0.985228 40 7 0 -5.272258 4.546163 0.184080 41 1 0 -4.234433 2.505257 -0.311821 42 1 0 2.038033 -1.633177 -0.986269 43 6 0 3.254763 -0.598936 0.496496 44 1 0 3.108321 0.209292 1.220397 45 1 0 3.409778 -1.515847 1.079367 46 6 0 4.488327 -0.311167 -0.323091 47 6 0 4.960284 -1.428200 -1.209565 48 1 0 5.946671 -1.249502 -1.637463 49 1 0 5.009876 -2.364113 -0.643191 50 1 0 4.267052 -1.596760 -2.041467 51 6 0 5.084404 0.886386 -0.209405 52 1 0 4.661302 1.607206 0.487477 53 6 0 6.299318 1.360532 -0.921877 54 1 0 6.118327 2.308660 -1.430438 55 1 0 6.687640 0.645556 -1.643892 56 17 0 7.641869 1.696383 0.247215 57 1 0 -6.264353 4.580679 -0.026427 58 1 0 -5.164818 4.918750 1.122501 59 1 0 -4.823283 5.208625 -0.439709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3593164 0.0752644 0.0683456 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3391043768 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000079 0.000081 0.000119 Rot= 1.000000 -0.000016 0.000013 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96638255 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11457161D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73141935D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301374 -0.000126102 0.000005434 2 6 -0.000155674 -0.000273176 -0.000333725 3 6 0.000383232 0.000293975 0.000181264 4 6 0.000212788 0.000032711 -0.000063237 5 6 0.000050867 -0.000051427 -0.000196480 6 6 -0.000465696 0.000408582 0.000009214 7 1 -0.000073546 0.000077458 0.000070098 8 1 0.000016415 -0.000003922 -0.000033802 9 1 -0.000060083 -0.000028396 -0.000072703 10 1 -0.000017498 -0.000008874 0.000077519 11 1 0.000084917 0.000018428 0.000007845 12 1 0.000110575 -0.000002218 0.000031190 13 6 -0.000311909 0.000383161 0.000002104 14 1 -0.000073558 0.000007934 0.000004346 15 1 0.000159808 -0.000203066 0.000008977 16 1 -0.000056545 -0.000091262 -0.000046268 17 6 -0.000474620 0.000147775 -0.000428861 18 1 -0.000049397 -0.000096799 0.000044098 19 1 0.000092819 -0.000183977 -0.000060922 20 1 0.000260244 0.000068307 0.000368345 21 6 -0.000008076 0.000385605 0.000901230 22 1 0.000461898 -0.000864741 -0.000372858 23 1 0.000177890 0.000079893 -0.000218916 24 1 -0.000694058 0.000193411 -0.000473868 25 6 -0.000241836 0.000507015 0.000485005 26 1 0.000253021 -0.000209358 -0.000298994 27 1 -0.000142531 -0.000063066 -0.000060598 28 6 0.000039804 0.000056472 0.000094010 29 1 0.000026229 0.000015832 0.000020064 30 1 0.000060375 -0.000026821 0.000018158 31 6 -0.000048940 0.000231372 0.000240827 32 1 -0.000025512 -0.000218848 -0.000163767 33 6 0.000050813 0.000140842 0.000135094 34 6 0.000118762 -0.000097659 0.000276787 35 1 -0.000108194 0.000007146 -0.000024974 36 1 0.000044752 -0.000058611 -0.000074128 37 1 -0.000011199 0.000043249 -0.000093045 38 6 -0.000081594 0.000080152 0.000048620 39 1 -0.000005608 -0.000001689 -0.000028040 40 7 -0.000170340 0.000023705 0.000726812 41 1 0.000299502 -0.000378828 0.000007542 42 1 0.000006161 -0.000057937 -0.000044592 43 6 -0.000011487 0.000057467 -0.000002112 44 1 -0.000006473 0.000060158 0.000050141 45 1 0.000022664 -0.000052534 0.000026209 46 6 -0.000031409 0.000090907 0.000000678 47 6 0.000006425 0.000038112 -0.000099829 48 1 -0.000146265 -0.000015986 0.000057124 49 1 0.000041816 -0.000048677 -0.000013494 50 1 0.000019474 -0.000011853 0.000051966 51 6 -0.000016401 -0.000016530 -0.000004420 52 1 -0.000015784 0.000026360 0.000024398 53 6 -0.000016175 -0.000028090 -0.000029373 54 1 0.000002507 0.000006125 0.000007886 55 1 0.000008272 0.000008472 0.000013792 56 17 0.000091384 -0.000192843 -0.000229176 57 1 0.000116889 0.000013630 0.000094302 58 1 -0.000083859 -0.000170110 -0.000649312 59 1 0.000082590 0.000079145 0.000026418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901230 RMS 0.000208189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15949 NET REACTION COORDINATE UP TO THIS POINT = 28.31288 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672027 0.657039 0.619821 2 6 0 -2.932782 -0.769902 0.137462 3 6 0 -3.805635 -1.188698 -0.929960 4 6 0 -3.786375 -0.418933 -2.174053 5 6 0 -4.436246 0.965354 -1.795525 6 6 0 -3.725029 1.573649 -0.604681 7 1 0 -1.992333 -0.389870 -0.280367 8 1 0 -2.761503 -0.219543 -2.498854 9 1 0 -4.353231 -0.894591 -2.976218 10 1 0 -4.354651 1.598310 -2.682121 11 1 0 -5.503407 0.825194 -1.603478 12 1 0 -2.702650 1.850999 -0.888936 13 6 0 -2.766485 1.265311 1.688477 14 1 0 -1.744427 1.404136 1.329312 15 1 0 -3.169153 2.248143 1.949971 16 1 0 -2.746309 0.667538 2.600920 17 6 0 -5.059421 0.412660 1.211161 18 1 0 -5.033831 -0.302424 2.036955 19 1 0 -5.433797 1.356671 1.614442 20 1 0 -5.793777 0.060308 0.483972 21 6 0 -4.802221 -2.255489 -0.763517 22 1 0 -4.315533 -3.171458 -1.146089 23 1 0 -5.070464 -2.451681 0.273196 24 1 0 -5.684406 -2.101379 -1.390158 25 6 0 -2.644579 -1.780152 1.257012 26 1 0 -3.332084 -1.649432 2.096575 27 1 0 -2.827217 -2.792054 0.881681 28 6 0 -1.196421 -1.717249 1.779764 29 1 0 -1.041023 -0.795161 2.343937 30 1 0 -1.085039 -2.538166 2.499344 31 6 0 0.765058 -0.840908 0.566150 32 1 0 0.648143 0.023527 1.221888 33 6 0 -0.123630 -1.837340 0.720916 34 6 0 -0.109605 -3.123603 -0.056181 35 1 0 -1.009605 -3.235721 -0.674804 36 1 0 0.749349 -3.206109 -0.721546 37 1 0 -0.091583 -3.983511 0.622591 38 6 0 1.962250 -0.760466 -0.330343 39 1 0 1.864408 0.115567 -0.984961 40 7 0 -5.272669 4.544920 0.192355 41 1 0 -4.234745 2.503580 -0.311356 42 1 0 2.036367 -1.632809 -0.983988 43 6 0 3.253676 -0.597046 0.497289 44 1 0 3.107723 0.212077 1.220423 45 1 0 3.408620 -1.513470 1.081040 46 6 0 4.486889 -0.310368 -0.323204 47 6 0 4.956759 -1.427849 -1.210267 48 1 0 5.939296 -1.246819 -1.646194 49 1 0 5.013913 -2.362098 -0.641854 50 1 0 4.257815 -1.601017 -2.036574 51 6 0 5.084227 0.886556 -0.209761 52 1 0 4.662459 1.607660 0.487721 53 6 0 6.298891 1.359776 -0.923268 54 1 0 6.118294 2.308279 -1.431273 55 1 0 6.685800 0.644719 -1.645924 56 17 0 7.643051 1.693948 0.244412 57 1 0 -6.263921 4.580390 -0.020940 58 1 0 -5.168568 4.915712 1.130512 59 1 0 -4.821346 5.209098 -0.427945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3592971 0.0752698 0.0683616 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3411582601 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000045 0.000010 0.000101 Rot= 1.000000 -0.000023 0.000011 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96640190 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11477573D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73197672D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350393 0.000220044 -0.000127801 2 6 0.000202560 0.000375113 0.000256899 3 6 -0.000047877 -0.000181795 -0.000304352 4 6 0.000337503 0.000144648 0.000032675 5 6 0.000044169 0.000089401 -0.000016494 6 6 0.000608499 -0.000720662 -0.000141285 7 1 0.000028366 -0.000032657 -0.000072994 8 1 -0.000197737 -0.000049666 0.000024576 9 1 0.000005712 0.000023842 0.000135663 10 1 -0.000006443 0.000023483 -0.000071939 11 1 -0.000009430 -0.000015251 -0.000005159 12 1 -0.000027776 -0.000066237 -0.000028343 13 6 -0.000013666 -0.000205560 0.000058588 14 1 -0.000046743 -0.000101213 -0.000000405 15 1 -0.000142387 0.000182767 -0.000030267 16 1 0.000123877 -0.000062922 0.000155459 17 6 0.000177610 -0.000385544 0.000143409 18 1 0.000056771 0.000077492 0.000015606 19 1 -0.000037867 0.000176141 0.000035699 20 1 -0.000189218 -0.000030036 -0.000291832 21 6 0.000531376 -0.000498035 -0.001244006 22 1 -0.000496603 0.000706663 0.000259573 23 1 -0.000218880 -0.000097904 0.000447254 24 1 0.000409662 -0.000061816 0.000425949 25 6 0.000202871 -0.000429702 -0.000549766 26 1 -0.000299366 0.000261256 0.000434142 27 1 0.000137953 0.000115755 0.000067036 28 6 -0.000081246 0.000113430 0.000003398 29 1 -0.000000384 -0.000031859 -0.000033675 30 1 -0.000012542 -0.000038725 -0.000014873 31 6 -0.000043402 -0.000058461 -0.000108010 32 1 0.000021603 0.000157141 0.000118317 33 6 -0.000117859 -0.000013568 0.000115524 34 6 0.000018259 -0.000020300 0.000050687 35 1 0.000156217 0.000048337 0.000100245 36 1 -0.000144037 0.000004106 0.000083965 37 1 -0.000000059 -0.000018131 -0.000033065 38 6 -0.000067790 0.000011555 0.000030568 39 1 -0.000011102 0.000008859 -0.000004672 40 7 -0.000086707 -0.000202309 -0.000125742 41 1 -0.000438218 0.000505996 0.000054571 42 1 0.000014943 0.000006925 0.000002588 43 6 -0.000008157 0.000061352 0.000028883 44 1 -0.000001368 0.000005087 0.000017867 45 1 0.000024716 -0.000026271 0.000013185 46 6 -0.000022820 0.000066968 -0.000043555 47 6 -0.000003124 0.000074066 -0.000175855 48 1 -0.000208450 -0.000014753 0.000113385 49 1 0.000027740 -0.000066646 -0.000007337 50 1 0.000091866 -0.000007715 0.000109744 51 6 -0.000008672 0.000023477 0.000003247 52 1 -0.000006794 -0.000000646 0.000000692 53 6 -0.000012114 -0.000005775 -0.000035768 54 1 -0.000000467 0.000004851 0.000008081 55 1 0.000011314 0.000002470 0.000007358 56 17 0.000091763 -0.000197664 -0.000216124 57 1 -0.000051181 0.000002036 -0.000042188 58 1 0.000056957 0.000137357 0.000455175 59 1 0.000028573 0.000011207 -0.000084501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244006 RMS 0.000209967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16013 NET REACTION COORDINATE UP TO THIS POINT = 28.47300 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.674444 0.657411 0.619891 2 6 0 -2.931285 -0.767040 0.137890 3 6 0 -3.800987 -1.188037 -0.932097 4 6 0 -3.781072 -0.417319 -2.174950 5 6 0 -4.432676 0.966243 -1.797078 6 6 0 -3.723652 1.573361 -0.604567 7 1 0 -1.990309 -0.386492 -0.278336 8 1 0 -2.757086 -0.216965 -2.499503 9 1 0 -4.347049 -0.893506 -2.976983 10 1 0 -4.349568 1.599473 -2.683677 11 1 0 -5.499870 0.824799 -1.607210 12 1 0 -2.700515 1.851100 -0.886104 13 6 0 -2.771766 1.265119 1.691905 14 1 0 -1.750356 1.406021 1.333965 15 1 0 -3.178150 2.247074 1.953902 16 1 0 -2.751159 0.665873 2.603469 17 6 0 -5.062801 0.409843 1.207168 18 1 0 -5.037157 -0.302591 2.035022 19 1 0 -5.441947 1.354486 1.606772 20 1 0 -5.793704 0.054148 0.476575 21 6 0 -4.795998 -2.256454 -0.768695 22 1 0 -4.311635 -3.169943 -1.151438 23 1 0 -5.068053 -2.454168 0.268264 24 1 0 -5.676601 -2.101461 -1.394578 25 6 0 -2.645106 -1.778718 1.256944 26 1 0 -3.333483 -1.643841 2.097487 27 1 0 -2.827012 -2.790759 0.883042 28 6 0 -1.197672 -1.715895 1.781583 29 1 0 -1.043040 -0.793873 2.345766 30 1 0 -1.087154 -2.537175 2.501150 31 6 0 0.763383 -0.839128 0.567686 32 1 0 0.645635 0.026528 1.222088 33 6 0 -0.124163 -1.836323 0.724120 34 6 0 -0.108383 -3.123827 -0.050686 35 1 0 -1.010074 -3.239855 -0.665519 36 1 0 0.748144 -3.204620 -0.718869 37 1 0 -0.084763 -3.982755 0.629220 38 6 0 1.960517 -0.758965 -0.328832 39 1 0 1.862441 0.117079 -0.983435 40 7 0 -5.274943 4.542327 0.196830 41 1 0 -4.238541 2.504455 -0.314151 42 1 0 2.034249 -1.631352 -0.982399 43 6 0 3.252768 -0.595828 0.498045 44 1 0 3.107747 0.213318 1.221553 45 1 0 3.408210 -1.512440 1.081590 46 6 0 4.485359 -0.309636 -0.323750 47 6 0 4.954074 -1.427848 -1.210227 48 1 0 5.929471 -1.240790 -1.659679 49 1 0 5.026594 -2.358200 -0.636708 50 1 0 4.246365 -1.612363 -2.026566 51 6 0 5.083790 0.886817 -0.210645 52 1 0 4.663040 1.608118 0.487280 53 6 0 6.298311 1.359410 -0.924920 54 1 0 6.118134 2.308636 -1.431718 55 1 0 6.683886 0.644737 -1.648654 56 17 0 7.644225 1.691115 0.241505 57 1 0 -6.265570 4.579819 -0.018497 58 1 0 -5.171832 4.908019 1.138196 59 1 0 -4.821550 5.209276 -0.419533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3594286 0.0752776 0.0683820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4947017725 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000110 0.000048 0.000129 Rot= 1.000000 -0.000014 0.000010 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96641908 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11659033D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73138933D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126621 -0.000077596 0.000055555 2 6 -0.000115698 -0.000459659 -0.000071989 3 6 0.000276455 0.000153375 0.000216961 4 6 -0.000081230 -0.000092566 -0.000180069 5 6 0.000345586 -0.000104711 -0.000167849 6 6 -0.000642622 0.001052641 0.000088764 7 1 0.000004564 0.000055590 0.000016814 8 1 0.000274988 0.000045435 -0.000035041 9 1 -0.000072222 -0.000021064 -0.000128919 10 1 -0.000022639 -0.000041696 0.000125545 11 1 -0.000108697 0.000041590 0.000036273 12 1 -0.000190337 0.000028045 0.000027191 13 6 -0.000831769 0.000180358 0.000033060 14 1 0.000409394 0.000081577 -0.000086487 15 1 0.000169444 -0.000200467 -0.000053597 16 1 0.000018164 -0.000035847 0.000071499 17 6 -0.000400436 0.000167048 -0.000333373 18 1 -0.000063193 -0.000050463 -0.000019871 19 1 0.000162442 -0.000285118 -0.000130793 20 1 0.000194832 0.000084971 0.000332958 21 6 -0.000103484 0.000431559 0.000846616 22 1 0.000398477 -0.000748169 -0.000288847 23 1 0.000240985 0.000093437 -0.000406668 24 1 -0.000449994 0.000155752 -0.000293083 25 6 -0.000224564 0.000432785 0.000645111 26 1 0.000357860 -0.000229100 -0.000497973 27 1 -0.000145849 -0.000013045 -0.000036334 28 6 -0.000100619 -0.000056844 0.000143459 29 1 0.000039325 0.000049783 0.000030530 30 1 -0.000031454 0.000080519 -0.000041836 31 6 -0.000012204 0.000080391 0.000055499 32 1 0.000014452 0.000020323 0.000030327 33 6 0.000039277 -0.000007908 0.000003473 34 6 0.000051376 -0.000046806 0.000193970 35 1 -0.000002656 -0.000002951 -0.000021232 36 1 0.000023691 0.000002614 -0.000049782 37 1 -0.000033070 0.000024030 -0.000008763 38 6 0.000006928 0.000045348 0.000058167 39 1 0.000020571 -0.000006705 -0.000001375 40 7 0.000255105 0.000194479 0.000443733 41 1 0.000651406 -0.000669771 -0.000082423 42 1 0.000005012 0.000002060 -0.000005896 43 6 -0.000051225 0.000048045 0.000048399 44 1 0.000003097 -0.000058850 -0.000058149 45 1 -0.000022071 0.000028990 -0.000024413 46 6 -0.000030864 0.000119969 -0.000012306 47 6 0.000094453 -0.000039966 -0.000171778 48 1 -0.000285252 -0.000058934 0.000167320 49 1 0.000011521 0.000022363 -0.000093991 50 1 0.000126638 0.000015714 0.000130379 51 6 -0.000032540 0.000017890 -0.000009771 52 1 -0.000001369 -0.000006938 -0.000007102 53 6 -0.000019949 0.000013696 -0.000034966 54 1 0.000002803 0.000003125 0.000006148 55 1 0.000000268 0.000005481 0.000010832 56 17 0.000068002 -0.000208910 -0.000209518 57 1 -0.000152954 0.000030708 0.000014033 58 1 -0.000082258 -0.000129254 -0.000425853 59 1 -0.000082516 -0.000156354 0.000157430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052641 RMS 0.000227407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15914 NET REACTION COORDINATE UP TO THIS POINT = 28.63215 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676945 0.657138 0.618784 2 6 0 -2.930508 -0.767342 0.138415 3 6 0 -3.796994 -1.187511 -0.933515 4 6 0 -3.774369 -0.416261 -2.176719 5 6 0 -4.429776 0.965971 -1.799702 6 6 0 -3.726034 1.575357 -0.605004 7 1 0 -1.989065 -0.384689 -0.274886 8 1 0 -2.748288 -0.213653 -2.496404 9 1 0 -4.336425 -0.892416 -2.981920 10 1 0 -4.345875 1.599924 -2.685369 11 1 0 -5.497915 0.822895 -1.613034 12 1 0 -2.703559 1.855502 -0.884609 13 6 0 -2.778449 1.265867 1.693382 14 1 0 -1.754579 1.410672 1.338922 15 1 0 -3.186785 2.246211 1.955918 16 1 0 -2.757742 0.665533 2.604367 17 6 0 -5.066417 0.407542 1.202529 18 1 0 -5.042289 -0.305880 2.029786 19 1 0 -5.446402 1.350627 1.602175 20 1 0 -5.795726 0.051434 0.472095 21 6 0 -4.791351 -2.257004 -0.773088 22 1 0 -4.302382 -3.170482 -1.157094 23 1 0 -5.062314 -2.457107 0.261884 24 1 0 -5.671837 -2.102847 -1.401079 25 6 0 -2.645291 -1.777367 1.258817 26 1 0 -3.334480 -1.644685 2.096898 27 1 0 -2.827519 -2.789518 0.884455 28 6 0 -1.198342 -1.714046 1.784159 29 1 0 -1.043528 -0.790954 2.347071 30 1 0 -1.088633 -2.533960 2.504987 31 6 0 0.762624 -0.837813 0.568977 32 1 0 0.645122 0.028807 1.222858 33 6 0 -0.124203 -1.835597 0.726814 34 6 0 -0.106806 -3.124650 -0.045416 35 1 0 -1.010278 -3.245540 -0.656512 36 1 0 0.747465 -3.203849 -0.716809 37 1 0 -0.077855 -3.981815 0.636519 38 6 0 1.959454 -0.758214 -0.328149 39 1 0 1.861045 0.117243 -0.983471 40 7 0 -5.275540 4.541571 0.204045 41 1 0 -4.239019 2.503204 -0.312566 42 1 0 2.033014 -1.631086 -0.981017 43 6 0 3.251688 -0.594093 0.498076 44 1 0 3.106522 0.215787 1.220310 45 1 0 3.407039 -1.509828 1.082735 46 6 0 4.484071 -0.308675 -0.324258 47 6 0 4.952779 -1.428096 -1.208897 48 1 0 5.922369 -1.236175 -1.667292 49 1 0 5.037217 -2.355013 -0.631202 50 1 0 4.239553 -1.622452 -2.017653 51 6 0 5.083012 0.887558 -0.212087 52 1 0 4.662460 1.609388 0.485219 53 6 0 6.297693 1.359368 -0.926677 54 1 0 6.118341 2.309372 -1.432287 55 1 0 6.681808 0.644980 -1.651444 56 17 0 7.645212 1.688203 0.238788 57 1 0 -6.266138 4.581933 -0.013081 58 1 0 -5.174111 4.905529 1.145304 59 1 0 -4.819331 5.207726 -0.410046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3594147 0.0752807 0.0683934 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4912209755 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 0.000048 0.000135 Rot= 1.000000 -0.000016 0.000012 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96643615 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11643384D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73356721D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011632 0.000105757 -0.000166530 2 6 0.000139116 0.000349273 0.000128343 3 6 -0.000013574 -0.000067157 -0.000321378 4 6 0.000469025 0.000270595 0.000120614 5 6 -0.000275316 0.000091052 -0.000047398 6 6 0.000527037 -0.001191459 -0.000067466 7 1 -0.000014303 0.000023571 -0.000005999 8 1 -0.000340575 -0.000081385 0.000019717 9 1 0.000028856 0.000008143 0.000117819 10 1 0.000011185 0.000031617 -0.000075969 11 1 0.000246371 -0.000019382 -0.000030199 12 1 0.000231405 -0.000030618 0.000006671 13 6 0.000563353 -0.000049744 -0.000114440 14 1 -0.000638490 -0.000151127 0.000092656 15 1 -0.000087936 0.000109448 0.000003854 16 1 -0.000048342 -0.000007903 0.000026387 17 6 0.000160675 -0.000365511 0.000158340 18 1 0.000040605 0.000044124 -0.000013943 19 1 -0.000114664 0.000294232 0.000111489 20 1 -0.000146677 -0.000044945 -0.000294400 21 6 0.000576774 -0.000424425 -0.001015661 22 1 -0.000331290 0.000453717 0.000125615 23 1 -0.000244125 -0.000094019 0.000626141 24 1 0.000094447 0.000002636 0.000153418 25 6 0.000070665 -0.000212155 -0.000422219 26 1 -0.000225094 0.000150912 0.000364282 27 1 0.000088781 0.000060312 0.000033706 28 6 0.000062191 0.000173749 0.000021533 29 1 -0.000037145 -0.000079130 -0.000050561 30 1 0.000046226 -0.000059132 0.000034687 31 6 -0.000059201 0.000150077 0.000171913 32 1 -0.000023398 -0.000202583 -0.000159385 33 6 -0.000017250 0.000102620 0.000179951 34 6 0.000079850 -0.000008948 0.000181923 35 1 -0.000054387 0.000023322 -0.000043011 36 1 -0.000004570 -0.000014173 0.000024037 37 1 0.000000470 0.000012938 -0.000026532 38 6 -0.000103996 0.000059109 0.000037496 39 1 -0.000000372 -0.000000525 -0.000003291 40 7 -0.000507755 -0.000372198 0.000072403 41 1 -0.000608527 0.000738715 0.000104840 42 1 -0.000005777 -0.000017935 -0.000005704 43 6 -0.000010545 0.000043763 -0.000033011 44 1 0.000009562 0.000070451 0.000080404 45 1 0.000028360 -0.000052255 0.000020164 46 6 -0.000079081 0.000019789 0.000034740 47 6 -0.000000380 -0.000149276 0.000106786 48 1 0.000053675 -0.000054107 -0.000034446 49 1 -0.000012356 0.000086612 -0.000082645 50 1 0.000011044 0.000035088 -0.000029048 51 6 0.000004844 0.000050763 -0.000059682 52 1 -0.000026046 0.000053074 0.000053085 53 6 -0.000023992 0.000013798 -0.000048492 54 1 -0.000001317 -0.000000309 0.000004464 55 1 0.000009098 0.000010589 0.000006113 56 17 0.000039050 -0.000221570 -0.000201506 57 1 0.000262629 -0.000013968 0.000009985 58 1 0.000060103 0.000136909 0.000318312 59 1 0.000129451 0.000209184 -0.000198969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191459 RMS 0.000222678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15820 NET REACTION COORDINATE UP TO THIS POINT = 28.79034 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678761 0.657020 0.618512 2 6 0 -2.929890 -0.765034 0.139313 3 6 0 -3.792623 -1.186923 -0.935849 4 6 0 -3.768006 -0.414280 -2.177718 5 6 0 -4.426160 0.966665 -1.801956 6 6 0 -3.724840 1.574281 -0.604999 7 1 0 -1.987878 -0.380816 -0.271380 8 1 0 -2.742525 -0.210475 -2.495906 9 1 0 -4.327468 -0.891212 -2.984129 10 1 0 -4.340606 1.601330 -2.687198 11 1 0 -5.493471 0.821520 -1.617267 12 1 0 -2.700905 1.855373 -0.880759 13 6 0 -2.783531 1.265903 1.695562 14 1 0 -1.761824 1.410455 1.341797 15 1 0 -3.194153 2.245534 1.957691 16 1 0 -2.764504 0.664543 2.606350 17 6 0 -5.069605 0.404746 1.198635 18 1 0 -5.046683 -0.308404 2.025914 19 1 0 -5.453788 1.348219 1.595857 20 1 0 -5.795428 0.047429 0.463680 21 6 0 -4.785859 -2.258336 -0.779443 22 1 0 -4.297296 -3.169564 -1.164129 23 1 0 -5.061683 -2.459870 0.256087 24 1 0 -5.664797 -2.103270 -1.408928 25 6 0 -2.646046 -1.775784 1.259643 26 1 0 -3.335619 -1.641673 2.098440 27 1 0 -2.827432 -2.787946 0.885967 28 6 0 -1.199309 -1.711819 1.786367 29 1 0 -1.045675 -0.788147 2.348112 30 1 0 -1.089790 -2.530799 2.508486 31 6 0 0.761066 -0.835744 0.570635 32 1 0 0.640709 0.031656 1.221440 33 6 0 -0.124339 -1.834330 0.730379 34 6 0 -0.105606 -3.124884 -0.039378 35 1 0 -1.011450 -3.249219 -0.646625 36 1 0 0.746431 -3.203251 -0.713575 37 1 0 -0.071809 -3.980783 0.643914 38 6 0 1.957739 -0.756395 -0.326563 39 1 0 1.859240 0.118767 -0.982262 40 7 0 -5.276990 4.539144 0.210258 41 1 0 -4.242217 2.504137 -0.314924 42 1 0 2.030821 -1.629687 -0.979059 43 6 0 3.250821 -0.592455 0.498882 44 1 0 3.106856 0.217909 1.221309 45 1 0 3.406336 -1.508273 1.083670 46 6 0 4.482881 -0.307939 -0.324411 47 6 0 4.951314 -1.428499 -1.208033 48 1 0 5.918994 -1.236204 -1.669598 49 1 0 5.038960 -2.354177 -0.629320 50 1 0 4.236222 -1.625489 -2.014213 51 6 0 5.081869 0.888393 -0.213731 52 1 0 4.661669 1.610893 0.483217 53 6 0 6.296514 1.359363 -0.928951 54 1 0 6.117988 2.310249 -1.433187 55 1 0 6.679031 0.645346 -1.654928 56 17 0 7.645659 1.684910 0.235666 57 1 0 -6.266910 4.580259 -0.007648 58 1 0 -5.176236 4.898985 1.153983 59 1 0 -4.819938 5.208754 -0.400554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3595440 0.0752936 0.0684191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6566412797 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000090 0.000061 0.000110 Rot= 1.000000 -0.000023 0.000014 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96645405 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11642719D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73199141D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350380 -0.000184596 0.000146040 2 6 0.000013175 -0.000233697 -0.000083903 3 6 0.000183142 0.000068691 0.000182076 4 6 -0.000006119 -0.000155327 -0.000238629 5 6 0.000577726 -0.000064882 -0.000012675 6 6 -0.000432590 0.001166829 0.000097178 7 1 -0.000022432 -0.000051626 -0.000026450 8 1 0.000169846 0.000039577 -0.000006425 9 1 -0.000046080 0.000007399 0.000002197 10 1 -0.000023949 -0.000027754 0.000081297 11 1 -0.000298661 0.000025948 0.000032479 12 1 -0.000241628 -0.000049451 -0.000030903 13 6 -0.000909236 -0.000305028 0.000355103 14 1 0.000829167 0.000194531 -0.000125529 15 1 0.000053144 0.000055871 -0.000000565 16 1 0.000015036 0.000153239 -0.000188216 17 6 -0.000384000 0.000174442 -0.000570646 18 1 -0.000027108 -0.000005595 0.000017982 19 1 0.000145393 -0.000247658 -0.000019970 20 1 0.000214804 0.000078542 0.000353528 21 6 -0.000205943 0.000274424 0.000576644 22 1 0.000188230 -0.000439106 -0.000106565 23 1 0.000293101 0.000105685 -0.000628425 24 1 -0.000073242 0.000079543 -0.000009318 25 6 -0.000005240 0.000190347 0.000245230 26 1 0.000103310 -0.000041179 -0.000179340 27 1 -0.000065139 -0.000077106 -0.000041879 28 6 -0.000088912 -0.000008549 0.000054283 29 1 0.000022341 0.000077756 0.000050019 30 1 -0.000011691 -0.000004557 -0.000025358 31 6 -0.000042278 -0.000150938 -0.000167108 32 1 0.000048746 0.000281975 0.000219012 33 6 -0.000038210 -0.000077347 0.000023197 34 6 -0.000051693 -0.000012121 0.000186617 35 1 0.000099805 0.000005354 -0.000010520 36 1 0.000015503 0.000014542 -0.000029653 37 1 -0.000022731 0.000019098 0.000003648 38 6 0.000032604 0.000005574 0.000028920 39 1 0.000009691 -0.000001436 0.000011041 40 7 0.000253003 0.000178637 0.000384311 41 1 0.000532554 -0.000750065 -0.000124212 42 1 0.000010918 0.000033126 0.000015134 43 6 -0.000050937 0.000080378 0.000092898 44 1 -0.000008164 -0.000091314 -0.000070727 45 1 -0.000012482 0.000039201 -0.000026104 46 6 -0.000079653 -0.000075088 0.000015643 47 6 -0.000142684 0.000010129 0.000162805 48 1 0.000230288 0.000031402 -0.000096006 49 1 -0.000026870 -0.000022391 0.000065741 50 1 -0.000078918 0.000010246 -0.000136902 51 6 0.000016888 0.000091053 -0.000026333 52 1 -0.000009497 0.000019188 0.000014655 53 6 -0.000021811 0.000015026 -0.000042880 54 1 0.000000474 -0.000006913 0.000003946 55 1 0.000001830 0.000006798 0.000009746 56 17 0.000032337 -0.000217643 -0.000207493 57 1 -0.000140839 0.000028291 -0.000054000 58 1 -0.000035266 -0.000086866 -0.000300891 59 1 -0.000138673 -0.000174608 0.000156257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166829 RMS 0.000216636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15881 NET REACTION COORDINATE UP TO THIS POINT = 28.94916 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.681686 0.656685 0.617533 2 6 0 -2.928239 -0.764682 0.139139 3 6 0 -3.788207 -1.186329 -0.937459 4 6 0 -3.761878 -0.413521 -2.179407 5 6 0 -4.422172 0.966681 -1.804187 6 6 0 -3.725916 1.576044 -0.605436 7 1 0 -1.986142 -0.378865 -0.269242 8 1 0 -2.735665 -0.208325 -2.495228 9 1 0 -4.319686 -0.890442 -2.986675 10 1 0 -4.335467 1.601804 -2.688707 11 1 0 -5.491052 0.820636 -1.623370 12 1 0 -2.702567 1.858218 -0.879527 13 6 0 -2.790533 1.266964 1.697629 14 1 0 -1.764436 1.416564 1.348767 15 1 0 -3.204762 2.246007 1.959187 16 1 0 -2.772275 0.665779 2.607818 17 6 0 -5.073839 0.403098 1.193441 18 1 0 -5.052964 -0.311896 2.019554 19 1 0 -5.457455 1.344567 1.592744 20 1 0 -5.798425 0.047080 0.458504 21 6 0 -4.780684 -2.258344 -0.783486 22 1 0 -4.290445 -3.169147 -1.170581 23 1 0 -5.053319 -2.463403 0.249717 24 1 0 -5.659550 -2.102437 -1.412062 25 6 0 -2.645877 -1.774443 1.260595 26 1 0 -3.336442 -1.638833 2.098268 27 1 0 -2.827572 -2.787097 0.887748 28 6 0 -1.199907 -1.710127 1.788742 29 1 0 -1.046751 -0.786005 2.350314 30 1 0 -1.091077 -2.528896 2.511194 31 6 0 0.760285 -0.833967 0.572114 32 1 0 0.641125 0.034952 1.223140 33 6 0 -0.124370 -1.833153 0.733345 34 6 0 -0.103546 -3.125208 -0.033582 35 1 0 -1.010168 -3.254527 -0.637902 36 1 0 0.746769 -3.201950 -0.710136 37 1 0 -0.064588 -3.979210 0.651982 38 6 0 1.956910 -0.754978 -0.325367 39 1 0 1.858253 0.120797 -0.980304 40 7 0 -5.280017 4.537219 0.217383 41 1 0 -4.243529 2.501902 -0.314297 42 1 0 2.029598 -1.627793 -0.978470 43 6 0 3.250348 -0.591564 0.499705 44 1 0 3.106753 0.218704 1.222107 45 1 0 3.405845 -1.507405 1.084425 46 6 0 4.482084 -0.307599 -0.324275 47 6 0 4.949408 -1.428693 -1.208002 48 1 0 5.919186 -1.239560 -1.666232 49 1 0 5.031412 -2.355602 -0.630764 50 1 0 4.236163 -1.621400 -2.016784 51 6 0 5.081329 0.888779 -0.214682 52 1 0 4.661669 1.611826 0.482075 53 6 0 6.295744 1.358881 -0.930868 54 1 0 6.117783 2.310414 -1.434067 55 1 0 6.676431 0.645016 -1.657983 56 17 0 7.646591 1.681734 0.232656 57 1 0 -6.269868 4.578485 -0.002097 58 1 0 -5.181249 4.895878 1.160975 59 1 0 -4.821991 5.207317 -0.391603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3596091 0.0752939 0.0684315 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6746359849 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000055 0.000081 0.000137 Rot= 1.000000 -0.000023 0.000011 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96647086 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11618333D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73392445D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212076 0.000158889 -0.000160815 2 6 -0.000036834 0.000114563 0.000204545 3 6 0.000127384 0.000008631 -0.000150246 4 6 0.000195411 0.000219044 0.000143485 5 6 -0.000438920 -0.000006070 -0.000141788 6 6 0.000242409 -0.001070488 -0.000000072 7 1 0.000070490 0.000067669 -0.000012974 8 1 0.000000875 -0.000042405 -0.000012650 9 1 -0.000056586 -0.000043531 -0.000106731 10 1 0.000032095 0.000047127 -0.000092667 11 1 0.000330094 0.000022795 -0.000002502 12 1 0.000216148 0.000074559 0.000053082 13 6 0.000780020 0.000535610 -0.000297782 14 1 -0.001237860 -0.000243385 0.000229977 15 1 0.000173524 -0.000348683 -0.000094969 16 1 -0.000042905 -0.000101921 0.000162427 17 6 0.000358842 -0.000503045 0.000183524 18 1 0.000065893 0.000077247 -0.000062331 19 1 -0.000186978 0.000432467 0.000160694 20 1 -0.000197840 -0.000084949 -0.000361353 21 6 0.000805269 -0.000280300 -0.000749032 22 1 -0.000155397 0.000210535 -0.000016513 23 1 -0.000327765 -0.000091985 0.000828533 24 1 -0.000326256 0.000044329 -0.000141526 25 6 -0.000177522 0.000082220 0.000137977 26 1 0.000093050 -0.000077501 -0.000134458 27 1 -0.000001014 0.000046484 0.000022553 28 6 0.000027939 0.000068328 0.000100158 29 1 -0.000008828 -0.000021637 -0.000036260 30 1 0.000005292 0.000013643 -0.000009344 31 6 -0.000012154 0.000296052 0.000313316 32 1 -0.000032414 -0.000367266 -0.000264788 33 6 0.000065551 0.000142727 0.000128062 34 6 0.000151757 -0.000049246 0.000242204 35 1 -0.000126329 -0.000005900 -0.000103489 36 1 0.000042088 -0.000017511 0.000002441 37 1 -0.000019868 0.000052858 -0.000065305 38 6 -0.000027207 0.000092128 0.000058186 39 1 0.000039920 -0.000045469 -0.000001985 40 7 -0.000194745 -0.000192965 -0.000024055 41 1 -0.000399570 0.000747143 0.000097331 42 1 0.000005784 0.000005127 0.000006539 43 6 -0.000068421 0.000027820 0.000013782 44 1 0.000004695 -0.000015374 -0.000020394 45 1 -0.000019147 0.000028692 -0.000026932 46 6 -0.000034434 -0.000043527 0.000021751 47 6 -0.000233112 0.000117440 0.000150978 48 1 0.000304198 0.000074677 -0.000102806 49 1 -0.000004667 -0.000088428 0.000132971 50 1 -0.000109014 -0.000014819 -0.000176208 51 6 -0.000015090 0.000023765 -0.000016595 52 1 0.000002535 -0.000005101 0.000009113 53 6 -0.000033568 0.000001888 -0.000031997 54 1 0.000006293 -0.000005309 0.000006142 55 1 0.000013427 0.000006491 0.000025741 56 17 0.000020401 -0.000217652 -0.000234864 57 1 0.000112607 0.000015618 -0.000052952 58 1 0.000053699 0.000121003 0.000318947 59 1 -0.000035322 0.000006898 -0.000048078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237860 RMS 0.000236489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15919 NET REACTION COORDINATE UP TO THIS POINT = 29.10835 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683632 0.657125 0.616936 2 6 0 -2.927968 -0.763233 0.140660 3 6 0 -3.784578 -1.185674 -0.938588 4 6 0 -3.755520 -0.411872 -2.180276 5 6 0 -4.419380 0.967232 -1.807444 6 6 0 -3.726445 1.575806 -0.605589 7 1 0 -1.985049 -0.375976 -0.265555 8 1 0 -2.727461 -0.205449 -2.491230 9 1 0 -4.308287 -0.889579 -2.991322 10 1 0 -4.329655 1.603027 -2.691766 11 1 0 -5.487471 0.819669 -1.629152 12 1 0 -2.702037 1.860763 -0.875586 13 6 0 -2.795317 1.267214 1.699045 14 1 0 -1.772902 1.411671 1.350210 15 1 0 -3.207275 2.245992 1.957916 16 1 0 -2.780598 0.666494 2.610979 17 6 0 -5.076288 0.399886 1.189507 18 1 0 -5.056518 -0.316176 2.013981 19 1 0 -5.464322 1.341617 1.587929 20 1 0 -5.797749 0.044512 0.449034 21 6 0 -4.776129 -2.259683 -0.788663 22 1 0 -4.284897 -3.168129 -1.177896 23 1 0 -5.054448 -2.466567 0.245422 24 1 0 -5.654611 -2.103235 -1.420042 25 6 0 -2.646343 -1.772978 1.262048 26 1 0 -3.337709 -1.639913 2.098077 27 1 0 -2.826952 -2.785409 0.888452 28 6 0 -1.200559 -1.707569 1.791020 29 1 0 -1.048068 -0.781943 2.350395 30 1 0 -1.092082 -2.524413 2.515509 31 6 0 0.759589 -0.832463 0.573305 32 1 0 0.637971 0.036910 1.221378 33 6 0 -0.124131 -1.832132 0.736310 34 6 0 -0.101691 -3.125885 -0.027876 35 1 0 -1.010211 -3.259324 -0.629030 36 1 0 0.747131 -3.201984 -0.706265 37 1 0 -0.058549 -3.978042 0.659573 38 6 0 1.956074 -0.754052 -0.324377 39 1 0 1.857756 0.120981 -0.980211 40 7 0 -5.280987 4.535796 0.223652 41 1 0 -4.246551 2.504034 -0.316283 42 1 0 2.029017 -1.627409 -0.976647 43 6 0 3.249250 -0.589940 0.500317 44 1 0 3.105794 0.221151 1.221622 45 1 0 3.404427 -1.505025 1.086071 46 6 0 4.480881 -0.307182 -0.324049 47 6 0 4.947027 -1.428350 -1.208230 48 1 0 5.924521 -1.246634 -1.652600 49 1 0 5.011899 -2.359603 -0.635621 50 1 0 4.242247 -1.608546 -2.027160 51 6 0 5.080651 0.888996 -0.215332 52 1 0 4.661874 1.612536 0.481406 53 6 0 6.294828 1.357896 -0.932594 54 1 0 6.117469 2.309553 -1.435731 55 1 0 6.674043 0.643563 -1.660018 56 17 0 7.646899 1.679272 0.229798 57 1 0 -6.271103 4.576937 0.005403 58 1 0 -5.181077 4.891026 1.169525 59 1 0 -4.824957 5.208635 -0.383836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3596632 0.0753050 0.0684529 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7778641530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 0.000030 0.000049 Rot= 1.000000 -0.000031 0.000017 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96648224 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11459850D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73304156D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312750 -0.000263782 0.000267626 2 6 0.000124178 0.000127459 -0.000186613 3 6 -0.000011471 -0.000068514 -0.000170782 4 6 0.000496810 -0.000043551 -0.000168296 5 6 0.000725865 0.000090548 -0.000027904 6 6 -0.000199028 0.000949675 -0.000090017 7 1 -0.000134852 -0.000075188 0.000030944 8 1 -0.000371233 -0.000013057 0.000031414 9 1 0.000032381 0.000059172 0.000270647 10 1 -0.000076131 -0.000112193 0.000219368 11 1 -0.000279046 -0.000005978 -0.000003135 12 1 -0.000200010 -0.000139365 -0.000061990 13 6 -0.001084474 -0.001129115 0.000547649 14 1 0.001453950 0.000326930 -0.000212353 15 1 -0.000252833 0.000643460 0.000140903 16 1 0.000011337 0.000269967 -0.000522488 17 6 -0.000717330 0.000480777 -0.000766293 18 1 -0.000015385 -0.000105622 0.000151867 19 1 0.000206801 -0.000418941 -0.000041240 20 1 0.000271906 0.000061784 0.000483401 21 6 -0.000574654 0.000134002 0.000279846 22 1 0.000039218 -0.000217224 0.000061928 23 1 0.000377344 0.000132650 -0.000835807 24 1 0.000384743 0.000009138 0.000323605 25 6 0.000265678 -0.000132258 -0.000365226 26 1 -0.000266421 0.000174225 0.000428615 27 1 0.000049477 -0.000057420 -0.000050214 28 6 0.000004418 0.000181454 0.000023623 29 1 -0.000014320 -0.000059418 -0.000011723 30 1 0.000034457 -0.000059387 0.000006084 31 6 -0.000106604 -0.000179686 -0.000179451 32 1 0.000031984 0.000246110 0.000172789 33 6 -0.000071561 -0.000011678 0.000126382 34 6 -0.000071980 -0.000012063 0.000258490 35 1 0.000097575 0.000032974 -0.000034968 36 1 0.000034691 -0.000005139 -0.000058188 37 1 -0.000019523 -0.000008670 -0.000014576 38 6 -0.000064269 0.000039439 0.000037760 39 1 -0.000023758 0.000006031 -0.000014394 40 7 -0.000118900 0.000056948 0.000674038 41 1 0.000304425 -0.000686264 -0.000097409 42 1 -0.000003452 -0.000038483 -0.000017331 43 6 0.000004425 0.000068986 0.000037313 44 1 0.000001339 0.000048933 0.000045853 45 1 0.000021550 -0.000031443 0.000015750 46 6 -0.000066878 -0.000007979 0.000090839 47 6 -0.000246390 0.000015910 0.000247388 48 1 0.000387383 0.000064114 -0.000176163 49 1 0.000010049 0.000013741 0.000086272 50 1 -0.000161750 -0.000039559 -0.000232020 51 6 -0.000005049 0.000015191 -0.000001825 52 1 -0.000004788 0.000004656 0.000011972 53 6 -0.000021001 -0.000027956 -0.000029049 54 1 -0.000005042 0.000000844 -0.000000838 55 1 0.000016152 0.000001113 0.000010271 56 17 0.000058014 -0.000196799 -0.000218860 57 1 0.000066300 -0.000006208 0.000033339 58 1 -0.000050676 -0.000131911 -0.000570159 59 1 0.000039108 0.000028622 0.000043336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453950 RMS 0.000287792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15868 NET REACTION COORDINATE UP TO THIS POINT = 29.26703 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684697 0.655883 0.616523 2 6 0 -2.927328 -0.762768 0.140206 3 6 0 -3.781834 -1.186027 -0.940838 4 6 0 -3.751214 -0.411476 -2.181201 5 6 0 -4.415149 0.967259 -1.808309 6 6 0 -3.725276 1.576217 -0.605856 7 1 0 -1.984579 -0.374306 -0.263914 8 1 0 -2.725036 -0.204589 -2.493355 9 1 0 -4.304821 -0.888897 -2.990746 10 1 0 -4.325468 1.603052 -2.691668 11 1 0 -5.484437 0.819119 -1.632923 12 1 0 -2.701262 1.860894 -0.874868 13 6 0 -2.799352 1.267214 1.700608 14 1 0 -1.770742 1.416167 1.357418 15 1 0 -3.215759 2.247750 1.956939 16 1 0 -2.786956 0.668624 2.612547 17 6 0 -5.079604 0.399681 1.185763 18 1 0 -5.062556 -0.320274 2.008001 19 1 0 -5.464618 1.338735 1.588928 20 1 0 -5.801075 0.047694 0.445796 21 6 0 -4.773122 -2.259852 -0.792153 22 1 0 -4.282463 -3.168380 -1.182743 23 1 0 -5.046854 -2.469122 0.240115 24 1 0 -5.650933 -2.101672 -1.420538 25 6 0 -2.646369 -1.772524 1.262245 26 1 0 -3.337871 -1.636049 2.100178 27 1 0 -2.826050 -2.785359 0.889876 28 6 0 -1.201088 -1.705727 1.792443 29 1 0 -1.049939 -0.779698 2.351027 30 1 0 -1.092646 -2.521870 2.517912 31 6 0 0.758374 -0.830756 0.574030 32 1 0 0.636433 0.040219 1.220865 33 6 0 -0.124187 -1.831014 0.738968 34 6 0 -0.100424 -3.125934 -0.023091 35 1 0 -1.008118 -3.260487 -0.624482 36 1 0 0.748493 -3.202493 -0.701462 37 1 0 -0.056788 -3.977383 0.665116 38 6 0 1.955129 -0.753073 -0.323333 39 1 0 1.856712 0.121355 -0.979964 40 7 0 -5.283533 4.533983 0.228908 41 1 0 -4.246607 2.500966 -0.315627 42 1 0 2.028321 -1.627102 -0.974833 43 6 0 3.248394 -0.588276 0.501419 44 1 0 3.105449 0.223713 1.222175 45 1 0 3.403453 -1.502980 1.087965 46 6 0 4.480003 -0.306789 -0.323309 47 6 0 4.944526 -1.427574 -1.209233 48 1 0 5.934844 -1.257934 -1.631272 49 1 0 4.981463 -2.365969 -0.644915 50 1 0 4.253425 -1.586830 -2.045127 51 6 0 5.080667 0.888952 -0.215147 52 1 0 4.663171 1.612932 0.481911 53 6 0 6.294532 1.356359 -0.933847 54 1 0 6.117404 2.307677 -1.437731 55 1 0 6.672336 0.641033 -1.661105 56 17 0 7.647793 1.677337 0.227275 57 1 0 -6.273781 4.571696 0.011229 58 1 0 -5.185190 4.891320 1.172651 59 1 0 -4.828737 5.207504 -0.379021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3597749 0.0753074 0.0684660 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8691718427 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000085 0.000082 0.000108 Rot= 1.000000 -0.000016 0.000008 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96649163 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11546335D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73219955D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096511 0.000117483 -0.000184236 2 6 -0.000145524 -0.000222654 0.000085016 3 6 0.000438461 0.000220416 0.000384629 4 6 -0.000287904 -0.000005765 -0.000069238 5 6 -0.000384118 -0.000161369 0.000021167 6 6 -0.000012716 -0.000587507 0.000160968 7 1 0.000123816 0.000006162 -0.000101673 8 1 0.000514949 0.000021675 -0.000043797 9 1 -0.000163919 -0.000063003 -0.000293148 10 1 0.000085690 0.000162380 -0.000249823 11 1 0.000201602 0.000045861 0.000066700 12 1 0.000190709 0.000090728 0.000036830 13 6 0.000716817 0.001255377 -0.000246283 14 1 -0.001552611 -0.000270898 0.000320284 15 1 0.000476776 -0.000857582 -0.000147171 16 1 -0.000015876 -0.000176529 0.000157552 17 6 0.000572445 -0.000711804 0.000264817 18 1 0.000105295 0.000197008 -0.000168485 19 1 -0.000221765 0.000530916 0.000154680 20 1 -0.000180029 -0.000071946 -0.000361975 21 6 0.001017703 -0.000128328 -0.000267295 22 1 -0.000025333 0.000002422 -0.000101357 23 1 -0.000290693 -0.000054600 0.000687074 24 1 -0.000694800 0.000083201 -0.000422844 25 6 -0.000342267 0.000464601 0.000666368 26 1 0.000374786 -0.000242972 -0.000657567 27 1 -0.000130190 -0.000106336 -0.000004031 28 6 -0.000066487 -0.000030666 0.000084465 29 1 0.000027473 0.000091650 0.000044579 30 1 -0.000003926 -0.000004784 -0.000032810 31 6 0.000021822 0.000162877 0.000080400 32 1 0.000012077 -0.000068925 -0.000041596 33 6 0.000040022 -0.000033849 0.000019091 34 6 0.000192354 -0.000001443 0.000193311 35 1 -0.000152484 -0.000029726 -0.000149531 36 1 0.000025761 0.000021949 0.000009045 37 1 -0.000038035 0.000000958 0.000039763 38 6 -0.000007283 0.000005401 0.000023233 39 1 0.000007158 0.000003528 -0.000015469 40 7 -0.000045466 -0.000175145 -0.000300981 41 1 -0.000149108 0.000480029 0.000039452 42 1 0.000027372 0.000004095 -0.000004678 43 6 -0.000060665 0.000124252 0.000097205 44 1 -0.000027043 -0.000065506 -0.000065458 45 1 0.000003343 0.000022981 -0.000008924 46 6 -0.000102817 -0.000039864 0.000089575 47 6 -0.000212326 -0.000197280 -0.000042651 48 1 -0.000042694 -0.000043610 -0.000038738 49 1 0.000036425 0.000343847 -0.000143773 50 1 0.000166466 -0.000014002 0.000152707 51 6 0.000025549 0.000021949 0.000035606 52 1 -0.000000175 0.000005002 -0.000003568 53 6 -0.000013117 -0.000071778 -0.000015524 54 1 0.000009521 0.000001654 0.000008797 55 1 0.000010602 0.000013247 0.000016631 56 17 0.000065245 -0.000172675 -0.000239905 57 1 0.000007425 0.000047541 -0.000163930 58 1 0.000122419 0.000185447 0.000668220 59 1 -0.000154197 -0.000124091 -0.000021707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552611 RMS 0.000285413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15462 NET REACTION COORDINATE UP TO THIS POINT = 29.42165 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687007 0.656687 0.615329 2 6 0 -2.925565 -0.762412 0.140274 3 6 0 -3.778261 -1.184792 -0.940878 4 6 0 -3.746980 -0.411021 -2.182714 5 6 0 -4.413488 0.967126 -1.811279 6 6 0 -3.726763 1.576554 -0.606630 7 1 0 -1.982313 -0.373471 -0.263102 8 1 0 -2.718208 -0.203619 -2.490881 9 1 0 -4.297759 -0.889187 -2.994623 10 1 0 -4.321001 1.603693 -2.694773 11 1 0 -5.482327 0.818418 -1.637444 12 1 0 -2.701931 1.863072 -0.872804 13 6 0 -2.803274 1.268060 1.700478 14 1 0 -1.778587 1.413262 1.356567 15 1 0 -3.215849 2.246971 1.956859 16 1 0 -2.792680 0.668487 2.612814 17 6 0 -5.080463 0.397052 1.183134 18 1 0 -5.062692 -0.323094 2.003835 19 1 0 -5.468322 1.336773 1.586559 20 1 0 -5.800438 0.046204 0.439887 21 6 0 -4.768954 -2.259793 -0.794268 22 1 0 -4.277800 -3.167514 -1.186291 23 1 0 -5.046291 -2.469910 0.238630 24 1 0 -5.647696 -2.101445 -1.425328 25 6 0 -2.646143 -1.771176 1.263050 26 1 0 -3.339625 -1.638172 2.096748 27 1 0 -2.825807 -2.784371 0.889898 28 6 0 -1.201652 -1.704408 1.794797 29 1 0 -1.050757 -0.777761 2.353007 30 1 0 -1.093539 -2.520390 2.520442 31 6 0 0.757789 -0.829588 0.575140 32 1 0 0.636349 0.042149 1.221438 33 6 0 -0.124230 -1.830242 0.741403 34 6 0 -0.099537 -3.126087 -0.019229 35 1 0 -1.006442 -3.260943 -0.621906 36 1 0 0.750391 -3.203730 -0.695655 37 1 0 -0.057903 -3.976483 0.670055 38 6 0 1.954438 -0.752650 -0.322540 39 1 0 1.855858 0.121143 -0.980071 40 7 0 -5.285853 4.532159 0.234265 41 1 0 -4.249429 2.502522 -0.318006 42 1 0 2.028582 -1.627206 -0.973162 43 6 0 3.247044 -0.586265 0.502474 44 1 0 3.103276 0.226548 1.221724 45 1 0 3.402278 -1.499974 1.090407 46 6 0 4.478490 -0.305916 -0.322486 47 6 0 4.941170 -1.426100 -1.210604 48 1 0 5.943262 -1.268675 -1.611080 49 1 0 4.951747 -2.370121 -0.654323 50 1 0 4.264481 -1.565995 -2.062244 51 6 0 5.080920 0.888969 -0.213996 52 1 0 4.665465 1.613407 0.483912 53 6 0 6.294382 1.354446 -0.934522 54 1 0 6.117650 2.305417 -1.439211 55 1 0 6.670475 0.638003 -1.661601 56 17 0 7.649109 1.675154 0.224725 57 1 0 -6.276217 4.568400 0.016479 58 1 0 -5.186594 4.885303 1.181265 59 1 0 -4.834060 5.209176 -0.372083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3598918 0.0753091 0.0684799 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9841724355 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000073 0.000003 0.000031 Rot= 1.000000 -0.000038 0.000013 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96649984 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11271788D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73418263D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222127 0.000055547 0.000023346 2 6 0.000122752 0.000327974 0.000197356 3 6 -0.000176468 -0.000333064 -0.000581134 4 6 0.000566038 0.000142074 0.000144931 5 6 0.000462904 0.000174577 -0.000247347 6 6 0.000045763 0.000245094 -0.000130328 7 1 -0.000077328 0.000065966 0.000100608 8 1 -0.000429394 -0.000024262 -0.000011127 9 1 0.000054447 0.000014934 0.000167278 10 1 -0.000108310 -0.000118547 0.000197752 11 1 -0.000184872 -0.000031334 -0.000037068 12 1 -0.000132409 -0.000058598 -0.000003414 13 6 -0.000541977 -0.001111840 0.000380180 14 1 0.001015349 0.000171630 -0.000149756 15 1 -0.000424636 0.000762333 0.000129324 16 1 0.000075974 0.000113341 -0.000317672 17 6 -0.000667622 0.000572666 -0.000446115 18 1 -0.000021580 -0.000217161 0.000258648 19 1 0.000172522 -0.000426705 -0.000129968 20 1 0.000051477 -0.000053197 0.000224355 21 6 -0.000585116 -0.000052800 -0.000214467 22 1 -0.000026449 0.000034251 0.000073658 23 1 0.000120827 0.000075512 -0.000397496 24 1 0.000502533 -0.000064836 0.000454151 25 6 0.000259597 -0.000484223 -0.000706930 26 1 -0.000404255 0.000260926 0.000681050 27 1 0.000149804 0.000169927 -0.000001876 28 6 0.000057416 0.000133642 0.000064393 29 1 0.000011792 -0.000077999 -0.000031581 30 1 -0.000013118 0.000012494 -0.000008983 31 6 -0.000036472 0.000123749 0.000136640 32 1 -0.000033377 -0.000194774 -0.000144905 33 6 0.000031425 0.000060232 0.000124925 34 6 -0.000106757 0.000158135 0.000285838 35 1 -0.000088018 -0.000019332 -0.000154000 36 1 0.000185127 0.000000806 -0.000136080 37 1 0.000002475 -0.000107886 0.000120181 38 6 -0.000076452 0.000063114 0.000050079 39 1 -0.000002467 -0.000022413 -0.000004937 40 7 0.000046580 0.000198981 0.000684806 41 1 0.000107944 -0.000221824 -0.000007963 42 1 -0.000005342 -0.000033291 -0.000018107 43 6 -0.000022911 0.000052426 -0.000014168 44 1 0.000003605 0.000077108 0.000050177 45 1 0.000003755 -0.000019534 0.000009854 46 6 -0.000009435 0.000081604 0.000051254 47 6 0.000050614 -0.000255157 -0.000221566 48 1 -0.000491990 -0.000111181 0.000101381 49 1 0.000071688 0.000436283 -0.000297467 50 1 0.000296053 0.000008127 0.000420505 51 6 -0.000027586 -0.000035863 0.000043546 52 1 0.000007858 -0.000041769 -0.000041532 53 6 -0.000004346 -0.000066513 -0.000012683 54 1 0.000001399 0.000002706 0.000001570 55 1 -0.000000408 0.000008739 0.000014215 56 17 0.000119310 -0.000154954 -0.000212830 57 1 0.000015098 0.000020997 0.000126522 58 1 -0.000141810 -0.000191149 -0.000810878 59 1 0.000006655 -0.000095690 0.000173851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111840 RMS 0.000262498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15220 NET REACTION COORDINATE UP TO THIS POINT = 29.57385 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687494 0.656107 0.614710 2 6 0 -2.925911 -0.761471 0.141228 3 6 0 -3.775185 -1.185478 -0.943693 4 6 0 -3.740840 -0.409826 -2.183820 5 6 0 -4.408635 0.967820 -1.813365 6 6 0 -3.725096 1.576951 -0.606916 7 1 0 -1.982251 -0.370601 -0.259245 8 1 0 -2.712793 -0.201702 -2.491086 9 1 0 -4.290020 -0.887788 -2.996672 10 1 0 -4.315390 1.604676 -2.696061 11 1 0 -5.478361 0.818145 -1.642699 12 1 0 -2.700326 1.864461 -0.870871 13 6 0 -2.807105 1.267186 1.702734 14 1 0 -1.779741 1.417219 1.362516 15 1 0 -3.225043 2.246276 1.958943 16 1 0 -2.797487 0.667167 2.613841 17 6 0 -5.084103 0.396499 1.178213 18 1 0 -5.068364 -0.324169 1.999623 19 1 0 -5.473026 1.334812 1.581458 20 1 0 -5.801741 0.044078 0.434238 21 6 0 -4.765605 -2.260948 -0.799852 22 1 0 -4.274161 -3.167785 -1.192913 23 1 0 -5.042363 -2.473011 0.232077 24 1 0 -5.643077 -2.101300 -1.429475 25 6 0 -2.647008 -1.770671 1.263878 26 1 0 -3.340549 -1.635329 2.099427 27 1 0 -2.825239 -2.783563 0.890958 28 6 0 -1.202638 -1.702492 1.796688 29 1 0 -1.052691 -0.775219 2.353825 30 1 0 -1.095021 -2.517411 2.523626 31 6 0 0.756274 -0.828050 0.576582 32 1 0 0.632116 0.044411 1.220029 33 6 0 -0.124410 -1.829399 0.744606 34 6 0 -0.098588 -3.126488 -0.013680 35 1 0 -1.004482 -3.262089 -0.617603 36 1 0 0.752236 -3.205452 -0.689052 37 1 0 -0.058022 -3.975948 0.676842 38 6 0 1.952893 -0.751562 -0.320896 39 1 0 1.853889 0.120475 -0.980510 40 7 0 -5.288707 4.529405 0.241139 41 1 0 -4.249583 2.501172 -0.317770 42 1 0 2.027686 -1.627453 -0.969498 43 6 0 3.245164 -0.582695 0.503628 44 1 0 3.101430 0.231996 1.220678 45 1 0 3.400234 -1.494800 1.093864 46 6 0 4.476581 -0.304362 -0.322063 47 6 0 4.937139 -1.425210 -1.210636 48 1 0 5.937275 -1.268402 -1.614851 49 1 0 4.950424 -2.367359 -0.653499 50 1 0 4.258549 -1.567018 -2.059381 51 6 0 5.081186 0.889515 -0.213804 52 1 0 4.667505 1.614789 0.484348 53 6 0 6.294563 1.352764 -0.935922 54 1 0 6.118543 2.303540 -1.441215 55 1 0 6.668803 0.635235 -1.662860 56 17 0 7.651185 1.672631 0.221189 57 1 0 -6.278550 4.564688 0.021222 58 1 0 -5.193327 4.883694 1.186296 59 1 0 -4.835161 5.206263 -0.363581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3600094 0.0753088 0.0684938 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0618815728 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000134 0.000069 0.000124 Rot= 1.000000 -0.000014 0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96652595 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11560621D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73183364D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382203 -0.000060834 -0.000009239 2 6 -0.000005906 -0.000013380 -0.000312483 3 6 0.000353191 0.000275286 0.000318355 4 6 -0.000052550 -0.000086328 -0.000142593 5 6 -0.000075160 -0.000041906 0.000019087 6 6 -0.000053722 -0.000060009 0.000030850 7 1 -0.000014108 -0.000097620 -0.000040749 8 1 0.000123545 0.000005629 0.000025352 9 1 -0.000027686 0.000028154 -0.000028158 10 1 0.000032753 0.000011502 -0.000036916 11 1 0.000135226 0.000020635 0.000029419 12 1 0.000062167 0.000028835 -0.000011423 13 6 -0.000232298 0.000734417 -0.000035801 14 1 -0.000303151 -0.000081747 0.000082385 15 1 0.000251006 -0.000435536 -0.000066948 16 1 0.000050065 -0.000146285 0.000111792 17 6 0.000312528 -0.000241660 0.000214598 18 1 0.000035365 0.000091833 -0.000119356 19 1 -0.000030161 0.000112841 -0.000063916 20 1 -0.000079920 -0.000024270 -0.000133890 21 6 0.000442094 -0.000052237 0.000119645 22 1 0.000007671 -0.000073418 -0.000057597 23 1 -0.000033784 0.000024334 0.000047420 24 1 -0.000348427 0.000046363 -0.000243373 25 6 -0.000125997 0.000291941 0.000344719 26 1 0.000164957 -0.000127716 -0.000285362 27 1 -0.000073614 -0.000128538 0.000003191 28 6 -0.000073438 -0.000005967 0.000067391 29 1 0.000012011 0.000008010 -0.000000009 30 1 -0.000003839 0.000009770 -0.000020706 31 6 -0.000056184 -0.000117959 -0.000157130 32 1 0.000033499 0.000238842 0.000175942 33 6 -0.000043947 -0.000064504 0.000043988 34 6 0.000031558 0.000081786 0.000199585 35 1 -0.000140982 -0.000031140 -0.000159346 36 1 0.000137424 0.000020436 -0.000063631 37 1 -0.000003063 -0.000088302 0.000120614 38 6 -0.000084800 0.000016888 0.000002896 39 1 -0.000042535 0.000049225 -0.000026021 40 7 -0.000161657 -0.000331214 -0.000283237 41 1 0.000049598 0.000056926 -0.000021911 42 1 0.000008354 -0.000078895 -0.000056675 43 6 0.000070249 0.000072475 -0.000029447 44 1 -0.000004086 0.000090179 0.000081176 45 1 0.000049810 -0.000090041 0.000061270 46 6 0.000073775 0.000176490 -0.000036211 47 6 0.000067298 0.000267692 -0.000049385 48 1 -0.000170594 0.000033083 0.000043914 49 1 0.000046700 -0.000235006 0.000087479 50 1 -0.000084619 -0.000010175 0.000053060 51 6 -0.000070101 -0.000087419 0.000003624 52 1 0.000023385 -0.000064314 -0.000057683 53 6 -0.000006048 -0.000037495 -0.000018487 54 1 -0.000004535 0.000011161 0.000000046 55 1 -0.000002306 0.000008444 0.000010822 56 17 0.000128497 -0.000158385 -0.000180761 57 1 -0.000008049 0.000037260 -0.000100663 58 1 0.000101152 0.000196465 0.000680378 59 1 -0.000004408 0.000025392 -0.000129891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734417 RMS 0.000152644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15447 NET REACTION COORDINATE UP TO THIS POINT = 29.72832 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690095 0.656242 0.614055 2 6 0 -2.924292 -0.760832 0.140145 3 6 0 -3.771957 -1.183718 -0.943868 4 6 0 -3.737597 -0.408904 -2.184825 5 6 0 -4.406698 0.968134 -1.814830 6 6 0 -3.725548 1.577257 -0.607334 7 1 0 -1.980456 -0.369602 -0.259290 8 1 0 -2.708664 -0.199903 -2.490017 9 1 0 -4.285244 -0.886983 -2.998431 10 1 0 -4.311961 1.605588 -2.697310 11 1 0 -5.475794 0.818253 -1.644818 12 1 0 -2.699679 1.864985 -0.868734 13 6 0 -2.812289 1.267888 1.703832 14 1 0 -1.786408 1.421469 1.364483 15 1 0 -3.231246 2.243222 1.963973 16 1 0 -2.801071 0.664053 2.612828 17 6 0 -5.085484 0.393747 1.175361 18 1 0 -5.069343 -0.324340 1.997995 19 1 0 -5.478738 1.333145 1.574110 20 1 0 -5.800476 0.037913 0.429703 21 6 0 -4.761362 -2.260775 -0.802441 22 1 0 -4.267881 -3.166594 -1.196337 23 1 0 -5.039950 -2.474411 0.228519 24 1 0 -5.638733 -2.101754 -1.435456 25 6 0 -2.647137 -1.769095 1.264057 26 1 0 -3.341933 -1.635206 2.096586 27 1 0 -2.826324 -2.782865 0.891724 28 6 0 -1.203574 -1.701442 1.798176 29 1 0 -1.053793 -0.773634 2.354704 30 1 0 -1.096517 -2.515919 2.525663 31 6 0 0.755172 -0.827055 0.577279 32 1 0 0.632280 0.046967 1.220967 33 6 0 -0.124941 -1.828901 0.746396 34 6 0 -0.097426 -3.127353 -0.009512 35 1 0 -1.003402 -3.266376 -0.612555 36 1 0 0.753404 -3.206305 -0.684638 37 1 0 -0.055016 -3.974877 0.683524 38 6 0 1.952029 -0.751269 -0.320131 39 1 0 1.852521 0.120154 -0.980642 40 7 0 -5.290173 4.527962 0.245400 41 1 0 -4.250194 2.501854 -0.319829 42 1 0 2.026449 -1.628099 -0.967604 43 6 0 3.244716 -0.581200 0.504198 44 1 0 3.101185 0.234596 1.220287 45 1 0 3.400039 -1.492506 1.095831 46 6 0 4.476024 -0.303618 -0.322138 47 6 0 4.934204 -1.425519 -1.210273 48 1 0 5.919568 -1.256139 -1.644683 49 1 0 4.978961 -2.361582 -0.643683 50 1 0 4.233884 -1.588359 -2.038030 51 6 0 5.081447 0.889810 -0.214670 52 1 0 4.668287 1.615656 0.483116 53 6 0 6.294940 1.352328 -0.937074 54 1 0 6.119520 2.303427 -1.441983 55 1 0 6.668465 0.634824 -1.664330 56 17 0 7.652399 1.670796 0.219460 57 1 0 -6.278837 4.566889 0.021594 58 1 0 -5.196331 4.874073 1.196329 59 1 0 -4.833897 5.209083 -0.353326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3600808 0.0753093 0.0685022 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1753682262 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000055 -0.000016 0.000090 Rot= 1.000000 -0.000016 0.000003 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96653521 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11554009D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73526050D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426865 0.000298068 -0.000190762 2 6 0.000291502 0.000322860 0.000698169 3 6 -0.000376065 -0.000529825 -0.000829904 4 6 0.000435990 0.000228042 0.000193327 5 6 0.000405882 0.000179340 -0.000307209 6 6 0.000277075 0.000083896 -0.000019792 7 1 -0.000011282 0.000080964 0.000080812 8 1 -0.000169293 -0.000019222 -0.000032717 9 1 -0.000054630 -0.000082840 -0.000022066 10 1 -0.000085710 -0.000093807 0.000124601 11 1 -0.000320305 -0.000057701 -0.000034563 12 1 -0.000230040 -0.000080606 0.000003440 13 6 -0.000156016 -0.000863824 0.000183622 14 1 0.000456983 -0.000015010 -0.000126618 15 1 -0.000427230 0.000693455 0.000081145 16 1 0.000097087 0.000031385 -0.000029500 17 6 -0.000703097 0.000412798 -0.000391005 18 1 -0.000027440 -0.000173637 0.000247727 19 1 0.000186773 -0.000392147 -0.000106357 20 1 0.000047094 -0.000002390 0.000197866 21 6 -0.000323816 0.000007974 -0.000754173 22 1 -0.000060390 0.000115907 0.000076377 23 1 -0.000101948 -0.000004114 0.000093116 24 1 0.000529883 -0.000094713 0.000545318 25 6 0.000213146 -0.000611534 -0.000724671 26 1 -0.000403177 0.000249422 0.000632437 27 1 0.000184870 0.000285692 0.000016833 28 6 0.000015063 0.000137739 0.000065360 29 1 0.000022355 -0.000054758 -0.000022915 30 1 -0.000007032 0.000008473 -0.000029064 31 6 0.000033434 0.000395454 0.000353972 32 1 -0.000055818 -0.000445953 -0.000300962 33 6 0.000027989 0.000116703 0.000149381 34 6 -0.000043671 0.000037911 0.000372189 35 1 -0.000111073 0.000000707 -0.000151896 36 1 0.000187371 -0.000007532 -0.000140284 37 1 0.000000996 -0.000049710 0.000020341 38 6 -0.000084573 0.000024336 0.000064051 39 1 0.000005573 -0.000015920 -0.000012039 40 7 0.000412771 0.000476572 0.001162167 41 1 -0.000017556 0.000038402 0.000084472 42 1 0.000022842 0.000001051 -0.000024863 43 6 -0.000005256 0.000069531 0.000011533 44 1 -0.000014340 -0.000002462 0.000011962 45 1 0.000019966 -0.000045526 -0.000000219 46 6 0.000041607 0.000039996 -0.000129895 47 6 -0.000229528 0.000062546 -0.000287739 48 1 -0.000255563 0.000033158 0.000170821 49 1 0.000029648 -0.000024164 0.000001102 50 1 0.000279610 -0.000014796 0.000258205 51 6 -0.000025760 -0.000011004 -0.000036217 52 1 0.000012211 -0.000049954 -0.000013474 53 6 0.000006374 0.000014930 -0.000043115 54 1 -0.000007105 0.000012659 0.000016819 55 1 0.000013172 0.000004997 0.000015335 56 17 0.000107934 -0.000174327 -0.000177084 57 1 -0.000211089 0.000023453 0.000116808 58 1 -0.000214008 -0.000360359 -0.001438795 59 1 -0.000059256 -0.000210584 0.000328593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438795 RMS 0.000285716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16308 NET REACTION COORDINATE UP TO THIS POINT = 29.89140 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690471 0.656424 0.614263 2 6 0 -2.924770 -0.759736 0.142285 3 6 0 -3.770097 -1.184564 -0.946467 4 6 0 -3.733361 -0.407491 -2.185921 5 6 0 -4.404251 0.969036 -1.816022 6 6 0 -3.725078 1.578258 -0.606630 7 1 0 -1.980315 -0.367522 -0.255216 8 1 0 -2.704102 -0.197692 -2.489421 9 1 0 -4.279459 -0.885378 -3.001208 10 1 0 -4.308994 1.606745 -2.698079 11 1 0 -5.474725 0.817542 -1.649014 12 1 0 -2.699943 1.866585 -0.867642 13 6 0 -2.814880 1.267213 1.706670 14 1 0 -1.788747 1.423423 1.368072 15 1 0 -3.238382 2.242542 1.967026 16 1 0 -2.803137 0.662338 2.614829 17 6 0 -5.088525 0.393733 1.172669 18 1 0 -5.073377 -0.322807 1.997553 19 1 0 -5.482727 1.332586 1.569085 20 1 0 -5.801679 0.034807 0.427562 21 6 0 -4.759499 -2.261446 -0.807209 22 1 0 -4.266395 -3.166307 -1.202127 23 1 0 -5.039533 -2.476576 0.223922 24 1 0 -5.636049 -2.101341 -1.437700 25 6 0 -2.647796 -1.769259 1.265003 26 1 0 -3.342326 -1.633764 2.099702 27 1 0 -2.825442 -2.781873 0.891735 28 6 0 -1.203952 -1.700977 1.799402 29 1 0 -1.054408 -0.773311 2.355960 30 1 0 -1.097210 -2.515463 2.526878 31 6 0 0.754640 -0.826297 0.578906 32 1 0 0.628372 0.047229 1.220051 33 6 0 -0.124573 -1.828724 0.748622 34 6 0 -0.096256 -3.127668 -0.006602 35 1 0 -1.001175 -3.265591 -0.611695 36 1 0 0.755839 -3.207757 -0.680518 37 1 0 -0.055924 -3.975462 0.685820 38 6 0 1.950953 -0.750317 -0.318987 39 1 0 1.850939 0.120706 -0.979928 40 7 0 -5.292310 4.526318 0.248571 41 1 0 -4.251477 2.501951 -0.317569 42 1 0 2.025016 -1.627241 -0.966393 43 6 0 3.244401 -0.580182 0.504212 44 1 0 3.101236 0.235253 1.220798 45 1 0 3.400649 -1.491884 1.095241 46 6 0 4.474848 -0.302573 -0.323587 47 6 0 4.933585 -1.425810 -1.208467 48 1 0 5.905359 -1.241586 -1.667577 49 1 0 5.010337 -2.353979 -0.630103 50 1 0 4.217963 -1.613885 -2.017525 51 6 0 5.080882 0.890609 -0.216427 52 1 0 4.667851 1.616247 0.481645 53 6 0 6.294566 1.353555 -0.938407 54 1 0 6.119544 2.306058 -1.440797 55 1 0 6.667477 0.637524 -1.667365 56 17 0 7.653514 1.668421 0.217577 57 1 0 -6.280696 4.567810 0.021255 58 1 0 -5.203063 4.878218 1.193971 59 1 0 -4.830396 5.201830 -0.350479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3600582 0.0753025 0.0685043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0177214401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000067 0.000066 0.000069 Rot= 1.000000 0.000004 0.000010 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96654510 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11641227D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73239298D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265621 -0.000261557 0.000089868 2 6 -0.000305654 -0.000066918 -0.000792271 3 6 0.000499572 0.000579490 0.000604217 4 6 0.000200479 -0.000087348 -0.000067092 5 6 -0.000242271 0.000003037 0.000101330 6 6 -0.000346594 -0.000011482 -0.000019764 7 1 -0.000067962 -0.000079567 -0.000013824 8 1 -0.000141283 -0.000021474 0.000036760 9 1 0.000068073 0.000086400 0.000105228 10 1 0.000018016 -0.000030895 0.000057195 11 1 0.000406833 0.000072778 0.000018585 12 1 0.000146844 0.000083204 0.000013516 13 6 -0.000712814 0.000351072 -0.000008844 14 1 0.000213754 0.000041890 -0.000010298 15 1 0.000238104 -0.000292506 -0.000045091 16 1 0.000013123 0.000003072 -0.000010979 17 6 0.000330494 -0.000217514 0.000113431 18 1 0.000031998 0.000053982 -0.000073146 19 1 -0.000076736 0.000177014 0.000032895 20 1 -0.000083756 -0.000013472 -0.000175399 21 6 0.000247493 -0.000126449 0.000690801 22 1 0.000045228 -0.000214497 -0.000049551 23 1 0.000231648 0.000096091 -0.000356564 24 1 -0.000403414 0.000111007 -0.000411466 25 6 -0.000073604 0.000420244 0.000354339 26 1 0.000161582 -0.000152205 -0.000294297 27 1 -0.000113273 -0.000265203 -0.000023986 28 6 -0.000068000 -0.000038792 0.000056757 29 1 -0.000001700 0.000030089 0.000015891 30 1 -0.000003364 0.000006910 0.000015475 31 6 -0.000080880 -0.000289920 -0.000252069 32 1 0.000063673 0.000380574 0.000273703 33 6 -0.000014190 -0.000094556 0.000023211 34 6 0.000043566 0.000126914 0.000062057 35 1 -0.000074186 -0.000019479 -0.000114462 36 1 0.000044047 0.000058719 0.000002565 37 1 -0.000013260 -0.000117462 0.000177987 38 6 -0.000005321 0.000011648 0.000058804 39 1 0.000001771 0.000016823 0.000021977 40 7 -0.000832882 -0.000821395 -0.000967000 41 1 0.000163214 -0.000183897 -0.000150278 42 1 -0.000017923 0.000007077 0.000018830 43 6 -0.000011137 0.000003557 0.000006330 44 1 0.000029550 -0.000005761 -0.000000651 45 1 -0.000022051 0.000033075 -0.000019696 46 6 -0.000085984 0.000189491 0.000087330 47 6 0.000276082 -0.000525429 -0.000157914 48 1 -0.000489037 -0.000228305 0.000240859 49 1 -0.000013413 0.000524817 -0.000439473 50 1 0.000323304 0.000061838 0.000297486 51 6 -0.000048162 0.000036536 -0.000022378 52 1 0.000014208 -0.000022785 -0.000018607 53 6 -0.000003603 0.000050691 -0.000043846 54 1 0.000006646 -0.000003331 0.000001272 55 1 -0.000010800 0.000010320 -0.000007575 56 17 0.000041240 -0.000198254 -0.000159245 57 1 0.000384312 -0.000018772 -0.000125096 58 1 0.000244338 0.000478593 0.001714844 59 1 0.000139685 0.000302271 -0.000462682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714844 RMS 0.000273016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15288 NET REACTION COORDINATE UP TO THIS POINT = 30.04427 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692785 0.655777 0.613135 2 6 0 -2.923233 -0.758688 0.140514 3 6 0 -3.766333 -1.182510 -0.947184 4 6 0 -3.728858 -0.405940 -2.186488 5 6 0 -4.401311 0.969711 -1.817585 6 6 0 -3.724835 1.578283 -0.607468 7 1 0 -1.978745 -0.365012 -0.254699 8 1 0 -2.700111 -0.195143 -2.489118 9 1 0 -4.273462 -0.884075 -3.002156 10 1 0 -4.305352 1.607816 -2.698934 11 1 0 -5.470548 0.818009 -1.650869 12 1 0 -2.698524 1.867444 -0.865076 13 6 0 -2.820948 1.267559 1.707547 14 1 0 -1.793340 1.427640 1.372154 15 1 0 -3.246028 2.240803 1.969503 16 1 0 -2.808722 0.661133 2.614571 17 6 0 -5.090841 0.390610 1.168238 18 1 0 -5.076301 -0.324567 1.994182 19 1 0 -5.488919 1.329702 1.561899 20 1 0 -5.801149 0.029300 0.420718 21 6 0 -4.754252 -2.261812 -0.809856 22 1 0 -4.259497 -3.166475 -1.204826 23 1 0 -5.033071 -2.477549 0.220039 24 1 0 -5.630671 -2.102169 -1.443208 25 6 0 -2.648018 -1.767777 1.264328 26 1 0 -3.344292 -1.633134 2.096616 27 1 0 -2.825616 -2.781418 0.891745 28 6 0 -1.205557 -1.699227 1.801435 29 1 0 -1.056800 -0.770718 2.356961 30 1 0 -1.100069 -2.512775 2.530119 31 6 0 0.753413 -0.824970 0.580878 32 1 0 0.628658 0.049985 1.222490 33 6 0 -0.125200 -1.827796 0.751833 34 6 0 -0.095599 -3.127691 -0.001548 35 1 0 -0.998841 -3.266387 -0.608921 36 1 0 0.758283 -3.208637 -0.672786 37 1 0 -0.057269 -3.974348 0.692884 38 6 0 1.949424 -0.749260 -0.317610 39 1 0 1.848569 0.121724 -0.978514 40 7 0 -5.293872 4.524316 0.254873 41 1 0 -4.250938 2.501593 -0.320109 42 1 0 2.022820 -1.626343 -0.964963 43 6 0 3.243785 -0.578663 0.504357 44 1 0 3.101478 0.237422 1.220589 45 1 0 3.400324 -1.489848 1.096030 46 6 0 4.473880 -0.301566 -0.324295 47 6 0 4.934332 -1.426580 -1.205870 48 1 0 5.899894 -1.237498 -1.674020 49 1 0 5.024375 -2.349218 -0.622005 50 1 0 4.214127 -1.627136 -2.006810 51 6 0 5.079671 0.891738 -0.218703 52 1 0 4.666397 1.617807 0.478452 53 6 0 6.293521 1.354476 -0.940624 54 1 0 6.119365 2.308401 -1.440618 55 1 0 6.664733 0.639639 -1.671638 56 17 0 7.654110 1.664978 0.214862 57 1 0 -6.280870 4.566750 0.025210 58 1 0 -5.204962 4.866475 1.207877 59 1 0 -4.831692 5.206458 -0.338346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3602449 0.0753103 0.0685211 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2720768443 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 0.000055 0.000195 Rot= 1.000000 -0.000030 0.000010 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96655993 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11586796D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73506835D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170194 0.000280476 -0.000183294 2 6 0.000203192 0.000060798 0.000685801 3 6 -0.000143059 -0.000548172 -0.000490688 4 6 -0.000090473 0.000084038 -0.000140186 5 6 0.000358824 0.000014843 -0.000098629 6 6 0.000357386 -0.000040743 0.000130835 7 1 0.000032226 0.000037713 -0.000014725 8 1 0.000195989 0.000033984 -0.000017450 9 1 -0.000056817 -0.000050380 -0.000050505 10 1 -0.000003005 0.000059280 -0.000098861 11 1 -0.000396130 -0.000083322 -0.000010724 12 1 -0.000152960 -0.000093291 -0.000002949 13 6 0.000389193 -0.000072809 0.000003228 14 1 -0.000389791 -0.000136151 0.000021558 15 1 -0.000131554 0.000161198 -0.000017379 16 1 -0.000016251 -0.000029652 0.000069413 17 6 -0.000368727 0.000022870 -0.000145812 18 1 -0.000012052 0.000009801 -0.000062063 19 1 0.000108592 -0.000167767 -0.000064829 20 1 0.000090245 0.000050941 0.000186896 21 6 0.000164964 0.000155620 -0.000846279 22 1 -0.000039869 0.000185217 0.000033785 23 1 -0.000281535 -0.000077901 0.000401219 24 1 0.000267059 -0.000078466 0.000352360 25 6 -0.000006088 -0.000199200 -0.000175320 26 1 -0.000128021 0.000059530 0.000160684 27 1 0.000086404 0.000157263 -0.000009919 28 6 0.000021785 0.000091909 0.000065825 29 1 -0.000009050 -0.000011803 0.000005078 30 1 0.000013689 -0.000006596 -0.000008468 31 6 0.000044596 0.000272921 0.000268915 32 1 -0.000020460 -0.000295599 -0.000208479 33 6 0.000038621 0.000054365 0.000079350 34 6 -0.000003270 0.000015564 0.000253085 35 1 -0.000087058 -0.000026143 -0.000103273 36 1 0.000132191 -0.000011041 -0.000074654 37 1 -0.000012189 0.000014822 -0.000003563 38 6 0.000006180 0.000022664 0.000043874 39 1 0.000029181 -0.000014743 0.000004898 40 7 0.000648154 0.000561622 0.001293297 41 1 -0.000173963 0.000235522 0.000123093 42 1 0.000001805 0.000046620 0.000029224 43 6 -0.000076452 0.000091358 0.000047385 44 1 -0.000002533 -0.000074609 -0.000057911 45 1 -0.000010330 0.000006187 -0.000018533 46 6 -0.000140026 0.000009593 0.000059597 47 6 0.000144788 -0.000232219 0.000118759 48 1 -0.000008105 -0.000112583 -0.000008259 49 1 -0.000013147 0.000083181 -0.000149846 50 1 -0.000000536 0.000064259 -0.000026459 51 6 0.000029021 0.000132905 -0.000062016 52 1 -0.000040121 0.000090182 0.000070205 53 6 -0.000018443 0.000045310 -0.000064573 54 1 0.000010134 -0.000016263 0.000007296 55 1 0.000006900 0.000013317 0.000017118 56 17 -0.000004299 -0.000221345 -0.000188109 57 1 -0.000344761 0.000041096 0.000058188 58 1 -0.000218308 -0.000399443 -0.001576027 59 1 -0.000151934 -0.000266727 0.000388817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576027 RMS 0.000239235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15421 NET REACTION COORDINATE UP TO THIS POINT = 30.19848 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694978 0.656263 0.612723 2 6 0 -2.922725 -0.757446 0.142350 3 6 0 -3.762369 -1.182871 -0.949765 4 6 0 -3.722827 -0.404721 -2.188624 5 6 0 -4.397711 0.970208 -1.820204 6 6 0 -3.725231 1.579240 -0.607172 7 1 0 -1.977689 -0.362612 -0.250977 8 1 0 -2.692562 -0.192515 -2.487562 9 1 0 -4.264650 -0.882864 -3.006376 10 1 0 -4.299324 1.609130 -2.701183 11 1 0 -5.468621 0.816603 -1.658196 12 1 0 -2.698939 1.869133 -0.862737 13 6 0 -2.826639 1.268302 1.710325 14 1 0 -1.799787 1.427979 1.376607 15 1 0 -3.253881 2.241515 1.970536 16 1 0 -2.817271 0.661417 2.617444 17 6 0 -5.094437 0.388520 1.163824 18 1 0 -5.080988 -0.328163 1.988140 19 1 0 -5.493865 1.326326 1.557868 20 1 0 -5.802620 0.027326 0.414870 21 6 0 -4.750097 -2.261903 -0.815964 22 1 0 -4.255009 -3.164556 -1.213995 23 1 0 -5.032377 -2.481051 0.213734 24 1 0 -5.626094 -2.100701 -1.447929 25 6 0 -2.648310 -1.766927 1.265626 26 1 0 -3.345753 -1.633272 2.097460 27 1 0 -2.823631 -2.779787 0.891466 28 6 0 -1.206050 -1.696847 1.803856 29 1 0 -1.058387 -0.767540 2.358304 30 1 0 -1.100681 -2.509349 2.533687 31 6 0 0.753233 -0.823474 0.582625 32 1 0 0.627046 0.051992 1.222172 33 6 0 -0.124872 -1.826583 0.754953 34 6 0 -0.094357 -3.128035 0.004043 35 1 0 -0.995205 -3.266419 -0.607133 36 1 0 0.762570 -3.212278 -0.663152 37 1 0 -0.061066 -3.973215 0.700293 38 6 0 1.948902 -0.748362 -0.316410 39 1 0 1.847685 0.122157 -0.977887 40 7 0 -5.296225 4.521893 0.262310 41 1 0 -4.253708 2.502184 -0.319640 42 1 0 2.021943 -1.625920 -0.963228 43 6 0 3.243529 -0.577057 0.504934 44 1 0 3.101316 0.239819 1.220135 45 1 0 3.400018 -1.487621 1.097642 46 6 0 4.473633 -0.300998 -0.324038 47 6 0 4.934228 -1.427515 -1.204138 48 1 0 5.901157 -1.242116 -1.670249 49 1 0 5.020062 -2.350341 -0.621284 50 1 0 4.215402 -1.625367 -2.006647 51 6 0 5.078520 0.892937 -0.221001 52 1 0 4.664631 1.620177 0.474506 53 6 0 6.292527 1.354613 -0.943262 54 1 0 6.119608 2.309316 -1.442153 55 1 0 6.662158 0.639916 -1.675181 56 17 0 7.654327 1.661719 0.211823 57 1 0 -6.283641 4.564536 0.031019 58 1 0 -5.210741 4.867606 1.211012 59 1 0 -4.832915 5.202047 -0.330657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3602708 0.0753096 0.0685345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1930605729 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000101 0.000063 0.000059 Rot= 1.000000 -0.000017 0.000018 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96657983 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11533364D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73376200D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010288 -0.000193401 0.000081260 2 6 -0.000220612 0.000028616 -0.000529240 3 6 0.000243328 0.000474802 0.000279851 4 6 0.000451898 0.000041701 0.000114782 5 6 -0.000221579 0.000043112 -0.000052481 6 6 -0.000206733 0.000083918 -0.000075643 7 1 -0.000045472 -0.000023873 0.000035568 8 1 -0.000242886 -0.000046908 0.000004095 9 1 0.000026699 0.000019755 0.000038654 10 1 -0.000021527 -0.000072448 0.000116393 11 1 0.000382967 0.000086351 0.000009271 12 1 0.000013146 0.000048363 0.000006050 13 6 -0.000706741 -0.000166785 0.000066406 14 1 0.000433121 0.000082443 -0.000036253 15 1 0.000068364 -0.000052178 -0.000022269 16 1 0.000042638 0.000105784 -0.000112158 17 6 0.000029236 0.000001660 -0.000139604 18 1 0.000017631 -0.000048539 0.000128052 19 1 -0.000062203 0.000067640 0.000069128 20 1 -0.000036875 0.000020894 -0.000103421 21 6 -0.000057966 -0.000233421 0.000481049 22 1 -0.000018352 -0.000116683 0.000034009 23 1 0.000273509 0.000082542 -0.000398916 24 1 -0.000119539 0.000061654 -0.000224293 25 6 0.000090090 0.000171885 0.000033987 26 1 -0.000007063 -0.000026807 0.000010719 27 1 -0.000047202 -0.000189430 -0.000015028 28 6 -0.000033550 0.000037808 0.000014669 29 1 0.000007846 0.000013474 -0.000004973 30 1 0.000017090 -0.000017596 -0.000001933 31 6 -0.000060175 -0.000088629 -0.000013091 32 1 0.000007371 0.000049436 0.000031967 33 6 0.000002359 0.000029933 0.000114195 34 6 0.000003657 0.000084023 0.000171214 35 1 -0.000035192 0.000012584 -0.000092993 36 1 0.000046719 0.000025317 -0.000017757 37 1 0.000020919 -0.000057943 0.000055380 38 6 0.000010642 -0.000008099 0.000047233 39 1 0.000027396 -0.000023236 0.000009001 40 7 -0.000724636 -0.000549718 -0.000662695 41 1 0.000118909 -0.000205878 -0.000087216 42 1 0.000005200 0.000060564 0.000044652 43 6 -0.000058186 0.000029159 0.000042391 44 1 0.000004033 -0.000034060 -0.000007829 45 1 -0.000010893 0.000034755 -0.000028256 46 6 -0.000060477 -0.000131396 -0.000033548 47 6 -0.000085975 0.000130810 0.000043889 48 1 0.000184235 0.000081059 -0.000038695 49 1 -0.000015166 -0.000240730 0.000177937 50 1 -0.000112784 -0.000009371 -0.000180618 51 6 0.000068325 0.000139554 -0.000057977 52 1 -0.000041233 0.000102246 0.000100738 53 6 -0.000010900 0.000025483 -0.000058069 54 1 0.000003123 -0.000016888 0.000005018 55 1 0.000012567 -0.000006627 0.000007441 56 17 0.000003223 -0.000206502 -0.000194543 57 1 0.000340442 -0.000051487 -0.000029661 58 1 0.000154123 0.000316279 0.001172557 59 1 0.000163400 0.000225027 -0.000328397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172557 RMS 0.000190583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15703 NET REACTION COORDINATE UP TO THIS POINT = 30.35551 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697280 0.655308 0.612422 2 6 0 -2.921953 -0.756705 0.141621 3 6 0 -3.759244 -1.181181 -0.950534 4 6 0 -3.717094 -0.402685 -2.188659 5 6 0 -4.394471 0.971191 -1.822053 6 6 0 -3.725514 1.579706 -0.607107 7 1 0 -1.976721 -0.359767 -0.248757 8 1 0 -2.686993 -0.189577 -2.485643 9 1 0 -4.255965 -0.881195 -3.008294 10 1 0 -4.294695 1.610546 -2.702229 11 1 0 -5.464342 0.816982 -1.661534 12 1 0 -2.698899 1.872006 -0.859407 13 6 0 -2.832240 1.267341 1.711957 14 1 0 -1.802527 1.428329 1.382448 15 1 0 -3.259848 2.240676 1.970427 16 1 0 -2.824888 0.661619 2.619312 17 6 0 -5.097989 0.386311 1.159950 18 1 0 -5.087078 -0.333222 1.982561 19 1 0 -5.498684 1.322818 1.556090 20 1 0 -5.804460 0.028240 0.407143 21 6 0 -4.746300 -2.262481 -0.819640 22 1 0 -4.250787 -3.164189 -1.219765 23 1 0 -5.026168 -2.483515 0.208573 24 1 0 -5.621967 -2.099887 -1.453004 25 6 0 -2.648095 -1.766022 1.265552 26 1 0 -3.346459 -1.632506 2.096943 27 1 0 -2.822505 -2.779862 0.892201 28 6 0 -1.206672 -1.694338 1.805391 29 1 0 -1.059887 -0.763603 2.357890 30 1 0 -1.101679 -2.505079 2.537179 31 6 0 0.752698 -0.822283 0.583490 32 1 0 0.625343 0.054914 1.220533 33 6 0 -0.124502 -1.825706 0.757975 34 6 0 -0.092753 -3.128374 0.009454 35 1 0 -0.990323 -3.265137 -0.606680 36 1 0 0.767667 -3.215681 -0.652735 37 1 0 -0.065090 -3.972772 0.707006 38 6 0 1.948795 -0.748373 -0.315052 39 1 0 1.847751 0.120667 -0.978465 40 7 0 -5.298685 4.520112 0.267083 41 1 0 -4.255367 2.501163 -0.320219 42 1 0 2.022873 -1.627064 -0.959964 43 6 0 3.242954 -0.574883 0.506189 44 1 0 3.100484 0.243365 1.219826 45 1 0 3.399813 -1.484123 1.100728 46 6 0 4.472941 -0.300325 -0.323434 47 6 0 4.932329 -1.427256 -1.203777 48 1 0 5.910052 -1.252416 -1.650771 49 1 0 4.993764 -2.356063 -0.627224 50 1 0 4.225393 -1.607432 -2.020687 51 6 0 5.078033 0.893845 -0.222093 52 1 0 4.664778 1.622394 0.472787 53 6 0 6.292114 1.353477 -0.945473 54 1 0 6.120353 2.308002 -1.445052 55 1 0 6.660129 0.637628 -1.677145 56 17 0 7.654859 1.659039 0.208927 57 1 0 -6.285505 4.560769 0.036235 58 1 0 -5.212629 4.860626 1.220531 59 1 0 -4.836359 5.203723 -0.323753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3604188 0.0753120 0.0685481 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3305204366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000032 0.000059 0.000109 Rot= 1.000000 -0.000034 0.000014 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96659432 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11513972D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73439118D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011351 0.000197495 -0.000241271 2 6 0.000154147 0.000022687 0.000550517 3 6 -0.000121501 -0.000512868 -0.000408186 4 6 -0.000078112 0.000000475 -0.000310844 5 6 0.000493014 0.000054484 0.000042416 6 6 0.000135264 -0.000106929 0.000050141 7 1 -0.000044187 -0.000000608 -0.000055122 8 1 0.000094778 0.000029866 0.000031028 9 1 -0.000018929 0.000027831 0.000113862 10 1 -0.000020185 0.000025115 -0.000012744 11 1 -0.000358742 -0.000064035 -0.000009227 12 1 -0.000078816 -0.000088490 0.000015261 13 6 0.000500075 0.000260414 -0.000144425 14 1 -0.000595093 -0.000154525 0.000084558 15 1 -0.000049555 0.000029023 0.000011558 16 1 -0.000021782 -0.000124003 0.000132033 17 6 -0.000182829 -0.000288176 -0.000175442 18 1 0.000024455 0.000142678 -0.000201815 19 1 0.000050130 0.000045147 0.000021303 20 1 0.000142563 0.000029246 0.000213220 21 6 0.000413724 0.000413198 -0.000855452 22 1 0.000015374 0.000077483 0.000034747 23 1 -0.000314887 -0.000125185 0.000528778 24 1 0.000151079 -0.000054542 0.000261875 25 6 -0.000120965 -0.000066577 0.000093288 26 1 0.000058585 -0.000015563 -0.000121122 27 1 0.000019885 0.000124975 0.000001543 28 6 0.000003889 0.000146126 0.000065230 29 1 -0.000026005 -0.000047810 -0.000021288 30 1 0.000009402 -0.000040054 -0.000001492 31 6 -0.000003888 0.000047173 0.000017389 32 1 0.000019341 0.000009506 0.000034934 33 6 0.000031294 0.000012158 0.000048627 34 6 0.000052187 -0.000013544 0.000234225 35 1 -0.000104119 -0.000047000 -0.000123862 36 1 0.000078636 0.000044071 -0.000056594 37 1 -0.000014967 -0.000008147 0.000027575 38 6 -0.000005368 0.000013607 0.000042184 39 1 -0.000010825 -0.000007737 0.000009155 40 7 0.000423552 0.000239958 0.001274321 41 1 -0.000125910 0.000167864 0.000089406 42 1 -0.000003034 -0.000034319 -0.000034101 43 6 -0.000005500 0.000098513 0.000072322 44 1 0.000003886 -0.000035819 -0.000037850 45 1 -0.000007056 0.000004035 -0.000012172 46 6 -0.000039931 0.000089293 0.000116680 47 6 -0.000141816 0.000101080 0.000183807 48 1 0.000299151 0.000081995 -0.000089314 49 1 0.000017660 -0.000123563 0.000131027 50 1 -0.000217279 -0.000076028 -0.000280799 51 6 -0.000019398 0.000038125 0.000010849 52 1 0.000011961 -0.000029894 -0.000001515 53 6 -0.000003010 -0.000037458 -0.000041361 54 1 0.000001238 -0.000001765 0.000011118 55 1 0.000012235 0.000004295 0.000012368 56 17 0.000026845 -0.000173966 -0.000212703 57 1 -0.000283263 0.000078265 -0.000062511 58 1 -0.000106189 -0.000307627 -0.001252000 59 1 -0.000109855 -0.000069947 0.000195870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274321 RMS 0.000218285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16112 NET REACTION COORDINATE UP TO THIS POINT = 30.51664 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697947 0.655666 0.610729 2 6 0 -2.921144 -0.755472 0.142122 3 6 0 -3.755849 -1.181573 -0.953182 4 6 0 -3.713435 -0.402455 -2.191020 5 6 0 -4.391500 0.971016 -1.823823 6 6 0 -3.725451 1.580026 -0.608102 7 1 0 -1.975956 -0.358150 -0.247699 8 1 0 -2.683357 -0.188609 -2.487192 9 1 0 -4.252483 -0.880698 -3.009935 10 1 0 -4.291061 1.610801 -2.703421 11 1 0 -5.462642 0.815751 -1.666384 12 1 0 -2.698992 1.872763 -0.859100 13 6 0 -2.835268 1.268657 1.712084 14 1 0 -1.806858 1.428061 1.383664 15 1 0 -3.263650 2.242161 1.969032 16 1 0 -2.830656 0.662578 2.619947 17 6 0 -5.098567 0.384540 1.156214 18 1 0 -5.087050 -0.335879 1.977063 19 1 0 -5.499970 1.320372 1.553896 20 1 0 -5.803967 0.026337 0.403554 21 6 0 -4.742048 -2.262156 -0.823662 22 1 0 -4.246375 -3.163420 -1.224497 23 1 0 -5.025182 -2.485082 0.205024 24 1 0 -5.617606 -2.099074 -1.455981 25 6 0 -2.648407 -1.764776 1.266052 26 1 0 -3.348155 -1.632391 2.095766 27 1 0 -2.821459 -2.778132 0.891542 28 6 0 -1.207620 -1.692358 1.807515 29 1 0 -1.062036 -0.761371 2.359498 30 1 0 -1.102934 -2.503051 2.539603 31 6 0 0.752183 -0.821037 0.585446 32 1 0 0.625775 0.056832 1.222366 33 6 0 -0.124903 -1.824387 0.760841 34 6 0 -0.092155 -3.128000 0.014043 35 1 0 -0.987651 -3.265068 -0.605511 36 1 0 0.770697 -3.216450 -0.644976 37 1 0 -0.067769 -3.971326 0.713221 38 6 0 1.948153 -0.748324 -0.313463 39 1 0 1.846460 0.119271 -0.978600 40 7 0 -5.302440 4.517001 0.275108 41 1 0 -4.257392 2.500636 -0.320456 42 1 0 2.022872 -1.628249 -0.956852 43 6 0 3.241841 -0.572208 0.507723 44 1 0 3.098695 0.247679 1.219132 45 1 0 3.398800 -1.479918 1.104482 46 6 0 4.471806 -0.299282 -0.322107 47 6 0 4.929506 -1.426403 -1.203537 48 1 0 5.918511 -1.261942 -1.631559 49 1 0 4.967134 -2.361003 -0.632966 50 1 0 4.233875 -1.589430 -2.035092 51 6 0 5.077938 0.894432 -0.221840 52 1 0 4.666064 1.623803 0.472991 53 6 0 6.291780 1.351799 -0.946969 54 1 0 6.120759 2.306079 -1.447253 55 1 0 6.657933 0.634749 -1.678452 56 17 0 7.655996 1.656309 0.205780 57 1 0 -6.289992 4.555990 0.043842 58 1 0 -5.217949 4.859967 1.225266 59 1 0 -4.842693 5.202110 -0.315888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3605840 0.0753137 0.0685647 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4923071614 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000135 0.000046 0.000081 Rot= 1.000000 -0.000025 0.000012 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96660722 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11579014D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73305971D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070616 -0.000066991 0.000105238 2 6 -0.000176109 -0.000040229 -0.000410827 3 6 0.000344835 0.000383106 0.000398538 4 6 0.000157833 0.000097136 0.000237346 5 6 -0.000391951 -0.000064044 -0.000151201 6 6 -0.000109339 0.000028479 0.000185498 7 1 0.000099089 -0.000004081 0.000017322 8 1 0.000148833 0.000003977 -0.000054528 9 1 -0.000085878 -0.000089852 -0.000242276 10 1 0.000033183 0.000072067 -0.000134180 11 1 0.000241006 0.000032147 0.000041918 12 1 0.000090618 0.000098411 0.000002846 13 6 -0.000713769 -0.000238493 0.000237932 14 1 0.000544138 0.000103143 -0.000074921 15 1 0.000021401 -0.000030976 -0.000003086 16 1 0.000068480 0.000143815 -0.000180225 17 6 -0.000103405 0.000273922 0.000040908 18 1 0.000006703 -0.000124692 0.000226893 19 1 0.000007411 -0.000122789 -0.000056320 20 1 -0.000155093 -0.000027763 -0.000199094 21 6 -0.000228955 -0.000415035 0.000449901 22 1 -0.000037262 0.000003064 0.000039243 23 1 0.000255259 0.000127467 -0.000439508 24 1 -0.000097287 -0.000010670 -0.000185330 25 6 0.000105525 -0.000025472 -0.000188375 26 1 -0.000101718 0.000040895 0.000161298 27 1 0.000005942 -0.000064338 -0.000001758 28 6 -0.000063787 -0.000059788 0.000059538 29 1 0.000042127 0.000053642 0.000049814 30 1 -0.000017647 0.000054084 -0.000024229 31 6 0.000030495 0.000152940 0.000118113 32 1 -0.000026880 -0.000172336 -0.000136008 33 6 0.000015927 0.000072362 0.000086332 34 6 -0.000007723 -0.000054438 0.000145492 35 1 0.000013215 -0.000006178 -0.000008791 36 1 0.000017024 -0.000026957 -0.000008259 37 1 0.000007935 0.000034738 -0.000077592 38 6 -0.000042705 -0.000021424 0.000047153 39 1 -0.000003719 0.000025305 -0.000009959 40 7 -0.000431597 -0.000134107 -0.000759729 41 1 0.000104642 -0.000028810 -0.000109162 42 1 0.000009327 0.000024678 0.000027054 43 6 -0.000015132 0.000062473 0.000011566 44 1 -0.000001953 0.000027162 0.000028812 45 1 0.000012402 -0.000019486 0.000010322 46 6 -0.000040805 0.000063603 0.000036416 47 6 -0.000048228 -0.000196560 -0.000123423 48 1 -0.000269108 -0.000069663 0.000083928 49 1 0.000032954 0.000296817 -0.000199030 50 1 0.000231655 -0.000012435 0.000227934 51 6 -0.000006720 -0.000009543 0.000009206 52 1 0.000023006 -0.000025208 -0.000015491 53 6 -0.000000254 -0.000045730 -0.000023168 54 1 0.000001821 0.000002607 0.000003285 55 1 -0.000006412 0.000015701 0.000013829 56 17 0.000082131 -0.000144078 -0.000192261 57 1 0.000286848 -0.000046845 0.000058785 58 1 0.000065925 0.000216309 0.000884904 59 1 0.000005130 -0.000111043 -0.000038633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884904 RMS 0.000177999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15857 NET REACTION COORDINATE UP TO THIS POINT = 30.67521 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700635 0.655411 0.610481 2 6 0 -2.920134 -0.755131 0.141732 3 6 0 -3.752164 -1.180139 -0.954277 4 6 0 -3.706621 -0.400076 -2.191865 5 6 0 -4.388177 0.972436 -1.826935 6 6 0 -3.726027 1.580976 -0.607710 7 1 0 -1.974233 -0.355655 -0.244722 8 1 0 -2.674771 -0.185082 -2.483674 9 1 0 -4.241227 -0.878940 -3.014513 10 1 0 -4.284753 1.613168 -2.706189 11 1 0 -5.458833 0.815953 -1.672020 12 1 0 -2.699060 1.876080 -0.855201 13 6 0 -2.841398 1.267686 1.714119 14 1 0 -1.810874 1.430462 1.389113 15 1 0 -3.271814 2.240207 1.971280 16 1 0 -2.836864 0.661203 2.620925 17 6 0 -5.103083 0.382972 1.152131 18 1 0 -5.093794 -0.338534 1.972938 19 1 0 -5.506375 1.317828 1.549358 20 1 0 -5.806047 0.025677 0.395941 21 6 0 -4.737939 -2.262846 -0.827911 22 1 0 -4.242133 -3.163078 -1.230625 23 1 0 -5.019181 -2.487167 0.199612 24 1 0 -5.613278 -2.098496 -1.461066 25 6 0 -2.648674 -1.764409 1.266102 26 1 0 -3.349654 -1.631446 2.095498 27 1 0 -2.820638 -2.778178 0.891943 28 6 0 -1.208699 -1.690816 1.809511 29 1 0 -1.063668 -0.758826 2.360483 30 1 0 -1.104849 -2.500085 2.543053 31 6 0 0.751366 -0.820174 0.587398 32 1 0 0.622291 0.058430 1.221551 33 6 0 -0.124688 -1.824136 0.764222 34 6 0 -0.090756 -3.128859 0.019128 35 1 0 -0.982829 -3.264086 -0.605854 36 1 0 0.775899 -3.220449 -0.634650 37 1 0 -0.072576 -3.971659 0.718859 38 6 0 1.947358 -0.747580 -0.311110 39 1 0 1.844936 0.118784 -0.977819 40 7 0 -5.305656 4.514456 0.280618 41 1 0 -4.259475 2.501107 -0.321524 42 1 0 2.023175 -1.628404 -0.952836 43 6 0 3.240888 -0.568993 0.509509 44 1 0 3.097768 0.252445 1.219186 45 1 0 3.398419 -1.475352 1.108198 46 6 0 4.470356 -0.297773 -0.321603 47 6 0 4.926628 -1.425925 -1.202954 48 1 0 5.917278 -1.264483 -1.627372 49 1 0 4.960035 -2.360556 -0.633124 50 1 0 4.233881 -1.586682 -2.036752 51 6 0 5.078224 0.895251 -0.222111 52 1 0 4.668245 1.625513 0.473145 53 6 0 6.291781 1.350670 -0.948974 54 1 0 6.121456 2.305128 -1.449119 55 1 0 6.655748 0.633051 -1.680970 56 17 0 7.658055 1.653384 0.201716 57 1 0 -6.292184 4.552333 0.047652 58 1 0 -5.223033 4.853646 1.234008 59 1 0 -4.844468 5.200642 -0.307686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3606806 0.0753040 0.0685696 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4518917050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000069 0.000061 0.000131 Rot= 1.000000 -0.000034 0.000018 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96662249 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11465637D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73432702D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177312 0.000007200 -0.000147321 2 6 0.000130473 0.000164627 0.000308309 3 6 -0.000053366 -0.000285075 -0.000462358 4 6 0.000196476 -0.000020124 -0.000204349 5 6 0.000531259 0.000119244 -0.000013333 6 6 -0.000019780 0.000078308 -0.000234679 7 1 -0.000098806 -0.000021739 -0.000003289 8 1 -0.000319691 -0.000025895 0.000053311 9 1 0.000110989 0.000109833 0.000282988 10 1 -0.000084371 -0.000119615 0.000211719 11 1 -0.000173188 -0.000016548 -0.000029339 12 1 -0.000076887 -0.000066639 -0.000006466 13 6 0.000369342 0.000321549 -0.000071715 14 1 -0.000393988 -0.000097970 0.000034548 15 1 -0.000022797 -0.000011803 0.000026855 16 1 -0.000030716 -0.000131601 0.000164951 17 6 -0.000002424 -0.000300739 -0.000126984 18 1 -0.000004066 0.000103695 -0.000163065 19 1 0.000023097 0.000084222 0.000003474 20 1 0.000066986 0.000000592 0.000138740 21 6 0.000217050 0.000302267 -0.000503281 22 1 0.000053688 0.000052448 0.000010221 23 1 -0.000223674 -0.000077610 0.000283679 24 1 0.000082956 -0.000060247 0.000141870 25 6 -0.000128175 0.000087516 0.000162982 26 1 0.000111002 -0.000063280 -0.000159352 27 1 -0.000009811 0.000018344 0.000002729 28 6 0.000019310 0.000105950 0.000045745 29 1 -0.000024008 -0.000070044 -0.000058197 30 1 0.000002722 -0.000039785 0.000012500 31 6 -0.000084567 -0.000134839 -0.000082336 32 1 0.000028576 0.000209469 0.000158881 33 6 -0.000027029 -0.000047056 0.000043226 34 6 0.000044267 0.000009328 0.000065444 35 1 0.000032123 -0.000008379 0.000013508 36 1 -0.000040730 0.000026220 0.000019518 37 1 -0.000009382 -0.000013198 0.000017020 38 6 -0.000000646 0.000049125 0.000015013 39 1 -0.000011275 0.000001268 0.000005140 40 7 0.000169780 -0.000052260 0.000761503 41 1 0.000020653 -0.000075947 0.000050390 42 1 0.000000868 -0.000067160 -0.000060600 43 6 0.000036947 0.000065184 0.000023154 44 1 0.000001538 0.000013022 0.000006984 45 1 0.000008696 -0.000017841 0.000009536 46 6 0.000050441 0.000109756 0.000015397 47 6 -0.000036585 0.000082457 0.000097432 48 1 -0.000035953 0.000009687 -0.000025106 49 1 0.000007960 0.000028544 -0.000012271 50 1 -0.000013265 0.000009744 0.000049146 51 6 -0.000080793 -0.000064476 0.000021451 52 1 0.000041095 -0.000106003 -0.000090689 53 6 -0.000015164 -0.000031493 -0.000012097 54 1 -0.000005441 0.000012014 -0.000004562 55 1 -0.000002688 0.000002322 0.000012413 56 17 0.000098539 -0.000147128 -0.000178552 57 1 -0.000206439 0.000066818 -0.000066223 58 1 -0.000034839 -0.000134182 -0.000574299 59 1 -0.000008974 0.000057921 0.000020683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761503 RMS 0.000147827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15949 NET REACTION COORDINATE UP TO THIS POINT = 30.83470 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701755 0.655258 0.609056 2 6 0 -2.919935 -0.753056 0.142446 3 6 0 -3.748706 -1.179909 -0.957037 4 6 0 -3.702739 -0.399204 -2.193464 5 6 0 -4.384396 0.972735 -1.827934 6 6 0 -3.725041 1.581318 -0.608719 7 1 0 -1.974031 -0.353024 -0.242815 8 1 0 -2.672845 -0.183429 -2.486475 9 1 0 -4.237935 -0.877474 -3.014490 10 1 0 -4.281726 1.613564 -2.706046 11 1 0 -5.455788 0.815666 -1.675225 12 1 0 -2.697945 1.876306 -0.854365 13 6 0 -2.846339 1.268713 1.716030 14 1 0 -1.816963 1.432946 1.392571 15 1 0 -3.279741 2.239789 1.973712 16 1 0 -2.843244 0.660041 2.622182 17 6 0 -5.104784 0.380061 1.147054 18 1 0 -5.095636 -0.340045 1.968341 19 1 0 -5.511229 1.314983 1.541704 20 1 0 -5.805208 0.019520 0.390625 21 6 0 -4.733533 -2.262742 -0.833343 22 1 0 -4.235535 -3.161678 -1.236930 23 1 0 -5.018628 -2.489520 0.193737 24 1 0 -5.608008 -2.098690 -1.467280 25 6 0 -2.649388 -1.762786 1.266456 26 1 0 -3.351632 -1.632004 2.094147 27 1 0 -2.820097 -2.776366 0.891019 28 6 0 -1.210023 -1.688665 1.811606 29 1 0 -1.066069 -0.756030 2.361320 30 1 0 -1.107021 -2.497357 2.546134 31 6 0 0.750549 -0.818935 0.589513 32 1 0 0.622626 0.061001 1.223482 33 6 0 -0.125207 -1.823009 0.767449 34 6 0 -0.089998 -3.128831 0.024557 35 1 0 -0.978690 -3.263361 -0.605199 36 1 0 0.780130 -3.223040 -0.624081 37 1 0 -0.077523 -3.970501 0.726039 38 6 0 1.946584 -0.747463 -0.309386 39 1 0 1.843613 0.117693 -0.977524 40 7 0 -5.308772 4.511547 0.288271 41 1 0 -4.259505 2.500080 -0.321729 42 1 0 2.022180 -1.629395 -0.949719 43 6 0 3.240242 -0.566823 0.510498 44 1 0 3.096974 0.255952 1.218397 45 1 0 3.398078 -1.471820 1.111052 46 6 0 4.469477 -0.296742 -0.321371 47 6 0 4.924470 -1.426265 -1.201483 48 1 0 5.906810 -1.258959 -1.641919 49 1 0 4.974899 -2.356550 -0.626283 50 1 0 4.220906 -1.599181 -2.023615 51 6 0 5.078118 0.895927 -0.223279 52 1 0 4.668748 1.626997 0.471275 53 6 0 6.291730 1.350034 -0.950929 54 1 0 6.122245 2.304857 -1.450662 55 1 0 6.654275 0.632196 -1.683368 56 17 0 7.659466 1.650765 0.198544 57 1 0 -6.295048 4.551683 0.052131 58 1 0 -5.229091 4.849274 1.241296 59 1 0 -4.845894 5.199860 -0.296830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3608199 0.0753011 0.0685811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6147369240 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000143 0.000018 0.000114 Rot= 1.000000 -0.000019 0.000011 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96663565 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11497474D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73290462D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047856 -0.000021419 0.000203680 2 6 -0.000073986 -0.000111537 -0.000403122 3 6 0.000241551 0.000300782 0.000531559 4 6 -0.000180068 0.000091016 0.000163738 5 6 -0.000480704 -0.000161823 -0.000020839 6 6 0.000059616 -0.000133191 0.000323575 7 1 0.000115127 -0.000028549 -0.000004616 8 1 0.000591556 0.000067857 -0.000056245 9 1 -0.000203076 -0.000165816 -0.000415615 10 1 0.000113457 0.000194373 -0.000346462 11 1 0.000126638 -0.000007442 0.000064316 12 1 0.000104040 0.000076892 -0.000001654 13 6 -0.000663173 -0.000290757 0.000143075 14 1 0.000457375 0.000100270 -0.000052556 15 1 0.000028726 -0.000031285 -0.000017244 16 1 0.000054713 0.000164438 -0.000182498 17 6 -0.000103450 0.000296956 -0.000050411 18 1 0.000010862 -0.000076527 0.000168227 19 1 0.000022658 -0.000118695 -0.000011916 20 1 -0.000063672 -0.000014416 -0.000125970 21 6 -0.000104360 -0.000355390 0.000227472 22 1 -0.000088143 0.000069075 0.000101923 23 1 0.000218835 0.000086426 -0.000342326 24 1 0.000001282 -0.000016989 -0.000116096 25 6 0.000146286 -0.000183446 -0.000249767 26 1 -0.000141943 0.000089614 0.000227260 27 1 0.000042596 0.000023514 0.000009788 28 6 -0.000107541 -0.000037808 0.000053842 29 1 0.000030840 0.000035055 0.000047922 30 1 0.000003140 0.000053083 -0.000042783 31 6 0.000055013 0.000237393 0.000187451 32 1 -0.000042056 -0.000244224 -0.000172771 33 6 0.000025037 0.000092984 0.000107302 34 6 0.000039173 -0.000082409 0.000162343 35 1 -0.000031725 -0.000015353 -0.000026802 36 1 -0.000008522 -0.000015054 -0.000013842 37 1 0.000015579 0.000065169 -0.000080577 38 6 -0.000104797 0.000012507 0.000052295 39 1 -0.000021519 0.000016157 -0.000018944 40 7 -0.000247402 0.000057657 -0.000419714 41 1 -0.000052033 0.000208823 -0.000042631 42 1 0.000006919 -0.000020713 -0.000018989 43 6 0.000044669 0.000026760 -0.000019478 44 1 -0.000003533 0.000068556 0.000071078 45 1 0.000030968 -0.000059318 0.000026376 46 6 0.000063484 -0.000004245 -0.000059641 47 6 -0.000202626 0.000176370 0.000030268 48 1 0.000112547 0.000079189 -0.000035736 49 1 -0.000013089 -0.000126639 0.000126752 50 1 0.000004271 0.000001469 0.000003054 51 6 -0.000030379 -0.000041848 -0.000043809 52 1 0.000014485 -0.000042803 -0.000022834 53 6 -0.000019734 -0.000006044 -0.000022865 54 1 -0.000012155 0.000009535 0.000001952 55 1 0.000003242 -0.000001179 0.000010639 56 17 0.000088771 -0.000155433 -0.000164487 57 1 0.000224644 -0.000031301 0.000059437 58 1 0.000020691 0.000088201 0.000409207 59 1 -0.000071250 -0.000188470 0.000088708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663173 RMS 0.000161405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16154 NET REACTION COORDINATE UP TO THIS POINT = 30.99624 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704137 0.655312 0.608815 2 6 0 -2.918595 -0.753343 0.141098 3 6 0 -3.745987 -1.178578 -0.957861 4 6 0 -3.697583 -0.396809 -2.194586 5 6 0 -4.383474 0.973889 -1.830521 6 6 0 -3.726581 1.582229 -0.608166 7 1 0 -1.972187 -0.351458 -0.241413 8 1 0 -2.663621 -0.179049 -2.480521 9 1 0 -4.227319 -0.875842 -3.020903 10 1 0 -4.277042 1.615954 -2.709062 11 1 0 -5.454460 0.815253 -1.679692 12 1 0 -2.699276 1.878524 -0.851939 13 6 0 -2.850685 1.267608 1.716138 14 1 0 -1.820208 1.437430 1.394581 15 1 0 -3.287359 2.236537 1.976428 16 1 0 -2.844760 0.657293 2.620119 17 6 0 -5.107584 0.379583 1.144842 18 1 0 -5.099152 -0.338424 1.968658 19 1 0 -5.516533 1.314437 1.536048 20 1 0 -5.805305 0.015748 0.387319 21 6 0 -4.730023 -2.263218 -0.836343 22 1 0 -4.232607 -3.161483 -1.240643 23 1 0 -5.013146 -2.490758 0.189842 24 1 0 -5.604092 -2.098145 -1.470753 25 6 0 -2.649418 -1.762874 1.265810 26 1 0 -3.352804 -1.630376 2.093595 27 1 0 -2.819084 -2.776519 0.890890 28 6 0 -1.211127 -1.687673 1.812856 29 1 0 -1.067928 -0.754749 2.362540 30 1 0 -1.108482 -2.495666 2.547931 31 6 0 0.749987 -0.817750 0.591721 32 1 0 0.619061 0.062235 1.223274 33 6 0 -0.125027 -1.822371 0.770149 34 6 0 -0.088627 -3.129135 0.028723 35 1 0 -0.975559 -3.263802 -0.603821 36 1 0 0.783560 -3.224928 -0.616979 37 1 0 -0.078852 -3.969800 0.731273 38 6 0 1.945771 -0.746334 -0.307239 39 1 0 1.842369 0.118488 -0.975810 40 7 0 -5.311646 4.509743 0.293039 41 1 0 -4.262490 2.501742 -0.322326 42 1 0 2.020621 -1.628613 -0.947283 43 6 0 3.240515 -0.565865 0.511547 44 1 0 3.098278 0.257020 1.219936 45 1 0 3.398985 -1.471125 1.111846 46 6 0 4.469066 -0.296117 -0.321732 47 6 0 4.923661 -1.426964 -1.199568 48 1 0 5.893510 -1.248235 -1.664061 49 1 0 5.001786 -2.350410 -0.614720 50 1 0 4.204355 -1.620475 -2.003987 51 6 0 5.077767 0.896578 -0.224971 52 1 0 4.668444 1.627992 0.469230 53 6 0 6.291364 1.350510 -0.952768 54 1 0 6.122416 2.306314 -1.450812 55 1 0 6.652898 0.633464 -1.686439 56 17 0 7.660604 1.648147 0.195952 57 1 0 -6.296499 4.551253 0.053293 58 1 0 -5.235048 4.843980 1.248285 59 1 0 -4.845123 5.198179 -0.288321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3608842 0.0752933 0.0685829 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5658477550 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 0.000062 0.000128 Rot= 1.000000 -0.000014 0.000010 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96663945 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11361874D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73556406D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031902 -0.000017117 -0.000338670 2 6 0.000113560 0.000212413 0.000507539 3 6 -0.000077169 -0.000263615 -0.000756224 4 6 0.000731099 -0.000006166 -0.000278261 5 6 0.000667028 0.000290325 -0.000269376 6 6 -0.000338536 0.000273850 -0.000295402 7 1 -0.000086095 -0.000001130 -0.000004531 8 1 -0.000970888 -0.000137107 0.000063594 9 1 0.000264300 0.000230197 0.000556159 10 1 -0.000213741 -0.000288897 0.000480472 11 1 -0.000127187 0.000005731 -0.000074765 12 1 0.000022148 0.000013006 -0.000014316 13 6 0.000479595 0.000456452 0.000073590 14 1 -0.000406136 -0.000104538 -0.000016634 15 1 0.000028611 -0.000010558 0.000027454 16 1 -0.000049380 -0.000144563 0.000316220 17 6 -0.000087209 -0.000412677 -0.000005913 18 1 0.000000929 0.000084056 -0.000127634 19 1 0.000008306 0.000122629 0.000027302 20 1 -0.000076202 0.000008757 0.000006380 21 6 0.000159893 0.000356003 -0.000427693 22 1 0.000148708 -0.000071384 -0.000057454 23 1 -0.000249790 -0.000080262 0.000342296 24 1 -0.000043431 -0.000062058 0.000067711 25 6 -0.000251769 0.000269001 0.000306710 26 1 0.000198477 -0.000136259 -0.000311423 27 1 -0.000060347 -0.000103006 -0.000012825 28 6 0.000077014 0.000069616 0.000072049 29 1 -0.000007524 -0.000005313 -0.000033178 30 1 -0.000010637 -0.000048481 0.000028011 31 6 -0.000067653 -0.000232880 -0.000160939 32 1 0.000048443 0.000303622 0.000223137 33 6 0.000009861 -0.000023289 0.000016349 34 6 0.000027542 -0.000026736 0.000110630 35 1 0.000069312 0.000013732 0.000054412 36 1 -0.000034718 -0.000001470 -0.000013316 37 1 0.000003559 -0.000001858 -0.000051371 38 6 0.000042891 -0.000008883 0.000038983 39 1 0.000006476 0.000004723 0.000016988 40 7 0.000053614 -0.000116769 0.000445786 41 1 0.000203009 -0.000399796 -0.000032571 42 1 0.000003013 0.000033409 0.000014113 43 6 -0.000015567 0.000046039 0.000067146 44 1 0.000004305 -0.000065394 -0.000051057 45 1 -0.000019136 0.000030625 -0.000020792 46 6 -0.000043636 0.000037508 -0.000001528 47 6 -0.000005108 -0.000273716 -0.000163178 48 1 -0.000292575 -0.000086659 0.000182616 49 1 -0.000029853 0.000298456 -0.000232277 50 1 0.000320078 0.000042388 0.000249453 51 6 -0.000017657 0.000035028 -0.000020803 52 1 0.000019953 -0.000027361 -0.000010226 53 6 -0.000004898 0.000026650 -0.000037639 54 1 0.000002637 0.000000720 0.000004589 55 1 -0.000000724 0.000006829 0.000004837 56 17 0.000033785 -0.000168759 -0.000172062 57 1 -0.000142795 0.000028834 -0.000042269 58 1 -0.000015837 -0.000053372 -0.000241433 59 1 0.000029954 0.000079476 -0.000028767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970888 RMS 0.000208566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15869 NET REACTION COORDINATE UP TO THIS POINT = 31.15493 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706107 0.655320 0.608722 2 6 0 -2.918584 -0.750920 0.142928 3 6 0 -3.742332 -1.178020 -0.960483 4 6 0 -3.693140 -0.395721 -2.196097 5 6 0 -4.378688 0.974764 -1.831778 6 6 0 -3.725455 1.582894 -0.608202 7 1 0 -1.971719 -0.348553 -0.237995 8 1 0 -2.662974 -0.178164 -2.485777 9 1 0 -4.224890 -0.873935 -3.019387 10 1 0 -4.273719 1.616940 -2.708596 11 1 0 -5.450340 0.815348 -1.683440 12 1 0 -2.697203 1.880280 -0.848578 13 6 0 -2.856911 1.269017 1.720944 14 1 0 -1.826625 1.437968 1.401520 15 1 0 -3.294693 2.237562 1.979805 16 1 0 -2.854476 0.658045 2.625466 17 6 0 -5.111621 0.376392 1.139724 18 1 0 -5.104431 -0.342360 1.962346 19 1 0 -5.522742 1.310700 1.530533 20 1 0 -5.807127 0.012720 0.379477 21 6 0 -4.725835 -2.263277 -0.842214 22 1 0 -4.225459 -3.160585 -1.247132 23 1 0 -5.012557 -2.492699 0.183595 24 1 0 -5.599362 -2.099073 -1.478086 25 6 0 -2.650160 -1.761356 1.266863 26 1 0 -3.354475 -1.631445 2.093021 27 1 0 -2.819170 -2.775118 0.890695 28 6 0 -1.211848 -1.686157 1.815187 29 1 0 -1.069082 -0.752458 2.363722 30 1 0 -1.110267 -2.493627 2.551117 31 6 0 0.749638 -0.817053 0.593773 32 1 0 0.620020 0.064009 1.225678 33 6 0 -0.125011 -1.821848 0.773136 34 6 0 -0.087563 -3.129244 0.032802 35 1 0 -0.972258 -3.263183 -0.603061 36 1 0 0.786873 -3.226594 -0.609889 37 1 0 -0.081315 -3.969602 0.735678 38 6 0 1.945155 -0.745854 -0.305682 39 1 0 1.841011 0.118847 -0.974291 40 7 0 -5.313957 4.507171 0.298163 41 1 0 -4.262191 2.500453 -0.322609 42 1 0 2.019976 -1.628110 -0.945646 43 6 0 3.240300 -0.564590 0.512230 44 1 0 3.098259 0.258669 1.220083 45 1 0 3.399337 -1.469349 1.113083 46 6 0 4.468225 -0.295209 -0.322057 47 6 0 4.924281 -1.427212 -1.197132 48 1 0 5.891656 -1.245881 -1.664396 49 1 0 5.008335 -2.347386 -0.608793 50 1 0 4.204715 -1.627637 -1.998427 51 6 0 5.076776 0.897639 -0.226808 52 1 0 4.667743 1.629423 0.467019 53 6 0 6.290181 1.351207 -0.955173 54 1 0 6.121830 2.308186 -1.451182 55 1 0 6.649932 0.635093 -1.690643 56 17 0 7.661360 1.644936 0.192420 57 1 0 -6.298567 4.550306 0.056717 58 1 0 -5.239019 4.839890 1.253862 59 1 0 -4.845828 5.196445 -0.281091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3609382 0.0752879 0.0685922 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5095493247 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000099 0.000041 0.000126 Rot= 1.000000 -0.000030 0.000016 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96665476 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11382205D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73323023D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063047 -0.000035152 0.000184322 2 6 -0.000170682 -0.000105600 -0.000437491 3 6 0.000213254 0.000218696 0.000452630 4 6 -0.000430436 0.000064172 0.000308410 5 6 -0.000279111 -0.000172009 0.000347768 6 6 0.000343297 -0.000200527 0.000035649 7 1 -0.000030241 -0.000001668 0.000011885 8 1 0.000778445 0.000115849 -0.000034142 9 1 -0.000201675 -0.000193832 -0.000415133 10 1 0.000145407 0.000213112 -0.000332598 11 1 0.000120956 0.000016531 0.000060269 12 1 -0.000229567 -0.000078230 0.000018258 13 6 -0.000465589 -0.000446462 -0.000170806 14 1 0.000216430 0.000064471 0.000008987 15 1 -0.000041940 0.000097963 -0.000028426 16 1 0.000021015 0.000103858 -0.000169680 17 6 0.000018916 0.000138441 -0.000367282 18 1 -0.000014799 -0.000072702 0.000075788 19 1 -0.000007261 -0.000028978 0.000034931 20 1 0.000166653 0.000078618 0.000165255 21 6 0.000037769 -0.000222209 -0.000010843 22 1 -0.000137006 0.000218438 0.000164237 23 1 0.000115385 0.000026386 -0.000242889 24 1 0.000202612 -0.000022608 0.000040618 25 6 0.000158676 -0.000242783 -0.000222069 26 1 -0.000107195 0.000087851 0.000199253 27 1 0.000064631 0.000124695 0.000026520 28 6 -0.000112338 0.000034256 -0.000001836 29 1 -0.000008755 -0.000033145 0.000000696 30 1 0.000010891 0.000015859 -0.000012161 31 6 0.000023437 0.000193222 0.000197599 32 1 -0.000021345 -0.000195629 -0.000135528 33 6 -0.000034502 0.000049418 0.000094277 34 6 0.000043142 -0.000009534 -0.000019490 35 1 0.000055575 0.000004152 0.000069788 36 1 -0.000105926 0.000025542 0.000060655 37 1 0.000001690 0.000004629 -0.000013205 38 6 0.000006318 0.000035683 0.000066253 39 1 0.000018317 -0.000001829 -0.000002307 40 7 -0.000126285 -0.000065691 0.000198252 41 1 -0.000176423 0.000294037 0.000054053 42 1 -0.000006671 -0.000007954 -0.000006608 43 6 -0.000036683 0.000028852 0.000022878 44 1 0.000001712 -0.000014901 -0.000016526 45 1 -0.000015382 0.000013214 -0.000017162 46 6 -0.000076624 0.000063341 0.000087138 47 6 0.000139488 -0.000132323 0.000136510 48 1 0.000059379 -0.000069856 -0.000001771 49 1 -0.000009217 0.000025103 -0.000081606 50 1 -0.000102074 0.000018600 -0.000110652 51 6 -0.000000319 0.000079922 -0.000012840 52 1 -0.000016917 0.000032917 0.000020140 53 6 -0.000005689 0.000029415 -0.000048649 54 1 0.000012948 -0.000015215 0.000008553 55 1 -0.000000515 0.000014110 0.000011620 56 17 0.000006793 -0.000172730 -0.000185489 57 1 0.000045060 0.000000322 -0.000015678 58 1 0.000012009 -0.000010649 -0.000053116 59 1 -0.000005988 0.000020539 0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778445 RMS 0.000153895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15361 NET REACTION COORDINATE UP TO THIS POINT = 31.30854 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708057 0.654700 0.607238 2 6 0 -2.917685 -0.750635 0.141726 3 6 0 -3.738872 -1.177105 -0.961611 4 6 0 -3.687385 -0.393655 -2.196605 5 6 0 -4.376854 0.975233 -1.833442 6 6 0 -3.726592 1.583138 -0.608542 7 1 0 -1.970994 -0.345881 -0.236635 8 1 0 -2.652809 -0.173494 -2.478601 9 1 0 -4.213055 -0.872773 -3.025423 10 1 0 -4.267972 1.618443 -2.710649 11 1 0 -5.448216 0.814846 -1.687614 12 1 0 -2.699248 1.881353 -0.847624 13 6 0 -2.862082 1.268036 1.720133 14 1 0 -1.830443 1.439872 1.404285 15 1 0 -3.302656 2.236050 1.978556 16 1 0 -2.860581 0.657021 2.623913 17 6 0 -5.113422 0.374548 1.135432 18 1 0 -5.107978 -0.345848 1.957229 19 1 0 -5.526208 1.307681 1.526914 20 1 0 -5.806992 0.011133 0.374310 21 6 0 -4.720875 -2.264031 -0.846525 22 1 0 -4.220485 -3.159403 -1.253461 23 1 0 -5.007674 -2.496183 0.177971 24 1 0 -5.593392 -2.098433 -1.482740 25 6 0 -2.650265 -1.760680 1.266377 26 1 0 -3.355975 -1.629832 2.092173 27 1 0 -2.817152 -2.774250 0.890445 28 6 0 -1.213481 -1.683305 1.817059 29 1 0 -1.072419 -0.748795 2.364453 30 1 0 -1.112245 -2.489335 2.554574 31 6 0 0.749214 -0.815246 0.596409 32 1 0 0.618609 0.066287 1.226613 33 6 0 -0.125447 -1.819944 0.776704 34 6 0 -0.087252 -3.128355 0.038162 35 1 0 -0.968853 -3.261359 -0.601964 36 1 0 0.790250 -3.227993 -0.599507 37 1 0 -0.086254 -3.967737 0.742319 38 6 0 1.944518 -0.745002 -0.303686 39 1 0 1.839984 0.119185 -0.972943 40 7 0 -5.316572 4.505072 0.306182 41 1 0 -4.265157 2.500993 -0.323143 42 1 0 2.018782 -1.627931 -0.943189 43 6 0 3.240157 -0.562979 0.513376 44 1 0 3.098434 0.261403 1.220094 45 1 0 3.399146 -1.466918 1.115486 46 6 0 4.468093 -0.294882 -0.321240 47 6 0 4.924712 -1.428212 -1.194684 48 1 0 5.898156 -1.253640 -1.651345 49 1 0 4.995758 -2.350324 -0.608836 50 1 0 4.211828 -1.620693 -2.003698 51 6 0 5.075848 0.898460 -0.228589 52 1 0 4.666236 1.631362 0.463363 53 6 0 6.289097 1.351008 -0.957741 54 1 0 6.121547 2.308662 -1.452691 55 1 0 6.646906 0.635126 -1.694386 56 17 0 7.661793 1.641831 0.188897 57 1 0 -6.300995 4.548132 0.063688 58 1 0 -5.242935 4.835578 1.262640 59 1 0 -4.849030 5.196797 -0.270691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3611440 0.0752914 0.0686069 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7693660262 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000020 0.000094 0.000130 Rot= 1.000000 -0.000030 0.000018 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96666747 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11274760D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73520090D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020688 0.000010247 -0.000154790 2 6 0.000179384 0.000073690 0.000433384 3 6 -0.000146872 -0.000217098 -0.000481136 4 6 0.000861285 0.000007678 -0.000550633 5 6 0.000371675 0.000237437 -0.000645681 6 6 -0.000412146 0.000285916 0.000117305 7 1 0.000037119 -0.000029418 -0.000021805 8 1 -0.000973567 -0.000151025 0.000071949 9 1 0.000252528 0.000262392 0.000514786 10 1 -0.000196617 -0.000241658 0.000363345 11 1 -0.000160699 -0.000033211 -0.000058832 12 1 0.000319562 0.000111458 -0.000026262 13 6 0.000124554 0.000436254 0.000138491 14 1 -0.000247675 -0.000046512 -0.000007025 15 1 0.000142636 -0.000182563 -0.000039925 16 1 0.000009919 -0.000086228 0.000193144 17 6 -0.000172728 -0.000265070 0.000251103 18 1 0.000062349 0.000143500 -0.000093235 19 1 0.000001116 0.000066520 0.000046275 20 1 -0.000138782 -0.000031489 -0.000202204 21 6 0.000049673 0.000195897 -0.000132947 22 1 0.000137364 -0.000131114 -0.000013757 23 1 -0.000071211 -0.000031683 0.000135700 24 1 -0.000092826 -0.000025300 -0.000041765 25 6 -0.000161498 0.000315259 0.000258569 26 1 0.000121193 -0.000106402 -0.000217409 27 1 -0.000080884 -0.000191922 -0.000046682 28 6 0.000059360 0.000017240 0.000076840 29 1 0.000015554 0.000041769 0.000006109 30 1 0.000006121 -0.000024852 -0.000018715 31 6 -0.000025816 -0.000100635 -0.000043314 32 1 0.000013573 0.000076677 0.000039777 33 6 0.000088966 0.000035352 0.000015830 34 6 0.000020307 0.000001008 0.000183076 35 1 0.000000042 0.000002168 0.000013011 36 1 0.000016874 -0.000035048 -0.000075211 37 1 0.000013769 0.000025184 -0.000055120 38 6 0.000007532 -0.000045970 0.000046374 39 1 0.000024224 -0.000021012 0.000002219 40 7 -0.000176253 -0.000010507 0.000030715 41 1 0.000156443 -0.000293566 -0.000029598 42 1 0.000009762 0.000106655 0.000079804 43 6 -0.000086429 0.000061470 0.000073132 44 1 -0.000000972 -0.000055794 -0.000032035 45 1 -0.000015286 0.000026998 -0.000019753 46 6 -0.000062246 -0.000084709 0.000007031 47 6 -0.000026114 0.000124828 0.000092880 48 1 0.000179619 0.000064606 -0.000074663 49 1 -0.000003156 -0.000263079 0.000167857 50 1 -0.000171129 -0.000013182 -0.000205396 51 6 0.000071081 0.000087513 -0.000070032 52 1 -0.000051405 0.000134406 0.000133132 53 6 -0.000005530 0.000015875 -0.000053604 54 1 0.000008632 -0.000017486 0.000008853 55 1 0.000022351 -0.000006813 0.000023001 56 17 0.000013541 -0.000168319 -0.000206489 57 1 0.000066641 -0.000036868 0.000035278 58 1 -0.000001312 -0.000002021 0.000058322 59 1 0.000037089 -0.000017444 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973567 RMS 0.000183878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15978 NET REACTION COORDINATE UP TO THIS POINT = 31.46831 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710282 0.655076 0.607711 2 6 0 -2.917130 -0.749406 0.143021 3 6 0 -3.735964 -1.176755 -0.963635 4 6 0 -3.682886 -0.392665 -2.198572 5 6 0 -4.373010 0.976264 -1.836403 6 6 0 -3.726985 1.584539 -0.607907 7 1 0 -1.969715 -0.344418 -0.233877 8 1 0 -2.651876 -0.173053 -2.483204 9 1 0 -4.209883 -0.870736 -3.024803 10 1 0 -4.264914 1.619643 -2.711907 11 1 0 -5.445470 0.814165 -1.693996 12 1 0 -2.698044 1.885294 -0.842971 13 6 0 -2.866285 1.268863 1.722960 14 1 0 -1.834461 1.438145 1.408624 15 1 0 -3.305232 2.237196 1.979039 16 1 0 -2.867603 0.658491 2.627834 17 6 0 -5.116865 0.372812 1.133291 18 1 0 -5.111632 -0.350103 1.951914 19 1 0 -5.529778 1.304738 1.527753 20 1 0 -5.809153 0.012703 0.368000 21 6 0 -4.717898 -2.263914 -0.850055 22 1 0 -4.215957 -3.159582 -1.256912 23 1 0 -5.005406 -2.496548 0.174369 24 1 0 -5.590484 -2.098590 -1.487231 25 6 0 -2.650414 -1.759803 1.267288 26 1 0 -3.356670 -1.630532 2.092047 27 1 0 -2.817361 -2.773850 0.890716 28 6 0 -1.213335 -1.682215 1.818290 29 1 0 -1.072453 -0.746865 2.364653 30 1 0 -1.112295 -2.487551 2.556488 31 6 0 0.749016 -0.814810 0.596554 32 1 0 0.617364 0.068006 1.224839 33 6 0 -0.124794 -1.819840 0.778251 34 6 0 -0.085692 -3.129289 0.041723 35 1 0 -0.966119 -3.262591 -0.600374 36 1 0 0.793287 -3.230856 -0.594305 37 1 0 -0.087112 -3.967603 0.747122 38 6 0 1.944994 -0.745378 -0.302360 39 1 0 1.840790 0.117156 -0.973796 40 7 0 -5.319816 4.503015 0.310067 41 1 0 -4.267299 2.500398 -0.322772 42 1 0 2.021196 -1.629483 -0.939488 43 6 0 3.239555 -0.560679 0.515307 44 1 0 3.097169 0.265304 1.219921 45 1 0 3.398594 -1.463088 1.119653 46 6 0 4.467657 -0.294332 -0.319603 47 6 0 4.922303 -1.428037 -1.194372 48 1 0 5.909489 -1.266986 -1.627996 49 1 0 4.962977 -2.358093 -0.616834 50 1 0 4.223049 -1.597903 -2.021542 51 6 0 5.075814 0.899068 -0.228632 52 1 0 4.667315 1.633270 0.463134 53 6 0 6.288877 1.349439 -0.959431 54 1 0 6.122102 2.306456 -1.455782 55 1 0 6.645290 0.631926 -1.695172 56 17 0 7.662533 1.640053 0.185911 57 1 0 -6.304291 4.543580 0.068507 58 1 0 -5.246027 4.832534 1.267275 59 1 0 -4.853442 5.195405 -0.266785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3611203 0.0752845 0.0686120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5760317953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000108 -0.000004 0.000066 Rot= 1.000000 -0.000027 0.000012 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96667575 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11248437D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73325795D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030321 -0.000038907 -0.000099707 2 6 -0.000238954 -0.000021623 -0.000421755 3 6 0.000323019 0.000325161 0.000236068 4 6 -0.000561531 0.000098154 0.000622586 5 6 -0.000283550 -0.000193202 0.000769954 6 6 0.000374307 -0.000264232 -0.000369636 7 1 -0.000107560 0.000034803 0.000018273 8 1 0.000846635 0.000129630 -0.000048358 9 1 -0.000250766 -0.000282703 -0.000467905 10 1 0.000169957 0.000244370 -0.000325033 11 1 0.000371366 0.000083841 0.000074405 12 1 -0.000489973 -0.000161581 0.000022481 13 6 -0.000158602 -0.000485847 0.000019270 14 1 0.000185640 0.000062479 -0.000036546 15 1 -0.000152810 0.000315553 0.000076099 16 1 0.000006881 0.000066537 -0.000132026 17 6 -0.000092395 0.000049867 -0.000724597 18 1 -0.000051485 -0.000202500 0.000196355 19 1 -0.000019439 -0.000001560 -0.000002409 20 1 0.000202664 0.000117366 0.000388750 21 6 0.000089677 -0.000154215 -0.000375309 22 1 -0.000148966 0.000302284 0.000160525 23 1 -0.000046143 -0.000005632 -0.000018516 24 1 0.000240542 -0.000088823 0.000141466 25 6 0.000087830 -0.000250548 -0.000177641 26 1 -0.000056970 0.000061382 0.000139224 27 1 0.000077442 0.000176168 0.000058396 28 6 -0.000076464 0.000113324 -0.000006548 29 1 -0.000007758 -0.000064946 -0.000022240 30 1 0.000010806 -0.000031067 0.000014422 31 6 -0.000000969 0.000042308 0.000025993 32 1 0.000006065 0.000030414 0.000049861 33 6 -0.000093954 0.000003500 0.000092110 34 6 0.000070659 -0.000093777 -0.000053895 35 1 0.000106961 0.000025104 0.000106905 36 1 -0.000180837 0.000022298 0.000105825 37 1 0.000032680 0.000009697 -0.000065525 38 6 0.000033248 0.000043517 0.000016188 39 1 -0.000013689 -0.000013716 0.000006108 40 7 0.000052548 -0.000085221 0.000505432 41 1 -0.000123930 0.000158520 0.000012771 42 1 -0.000005754 -0.000066354 -0.000073216 43 6 0.000021136 0.000074840 0.000074181 44 1 -0.000006209 -0.000012864 -0.000016659 45 1 -0.000001923 0.000014637 -0.000012548 46 6 -0.000005315 -0.000021805 0.000041641 47 6 -0.000068556 -0.000128122 -0.000195052 48 1 -0.000313973 -0.000010473 0.000125260 49 1 0.000006851 0.000237195 -0.000136835 50 1 0.000255889 -0.000013159 0.000235060 51 6 0.000011203 0.000055584 0.000054631 52 1 0.000016504 -0.000041235 -0.000026910 53 6 -0.000008904 -0.000058899 -0.000012828 54 1 -0.000003949 0.000002689 -0.000002540 55 1 0.000003685 -0.000014434 -0.000007575 56 17 0.000072875 -0.000123541 -0.000180796 57 1 -0.000116393 0.000043118 -0.000053126 58 1 -0.000012816 -0.000071469 -0.000324394 59 1 -0.000006850 0.000058119 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846635 RMS 0.000197317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15817 NET REACTION COORDINATE UP TO THIS POINT = 31.62648 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710323 0.654582 0.605281 2 6 0 -2.916482 -0.748730 0.142020 3 6 0 -3.732852 -1.175781 -0.965038 4 6 0 -3.678686 -0.391074 -2.198769 5 6 0 -4.371123 0.976433 -1.836754 6 6 0 -3.726326 1.584183 -0.609502 7 1 0 -1.969270 -0.342243 -0.233132 8 1 0 -2.644685 -0.169354 -2.478355 9 1 0 -4.201506 -0.870298 -3.028807 10 1 0 -4.260788 1.620513 -2.712703 11 1 0 -5.442092 0.814390 -1.694316 12 1 0 -2.699134 1.885470 -0.844617 13 6 0 -2.869272 1.268560 1.722612 14 1 0 -1.836782 1.440279 1.410769 15 1 0 -3.311125 2.236581 1.978864 16 1 0 -2.871626 0.657517 2.626722 17 6 0 -5.117594 0.371496 1.128157 18 1 0 -5.113955 -0.352263 1.947096 19 1 0 -5.531854 1.302880 1.522742 20 1 0 -5.809021 0.011248 0.363832 21 6 0 -4.713542 -2.264215 -0.853970 22 1 0 -4.211444 -3.158526 -1.261360 23 1 0 -5.002611 -2.498419 0.169927 24 1 0 -5.585202 -2.098557 -1.491255 25 6 0 -2.650925 -1.758646 1.267263 26 1 0 -3.358264 -1.628598 2.091332 27 1 0 -2.816685 -2.772711 0.891331 28 6 0 -1.214885 -1.680311 1.820284 29 1 0 -1.074832 -0.744780 2.366256 30 1 0 -1.114527 -2.485419 2.558999 31 6 0 0.748336 -0.813810 0.599173 32 1 0 0.617524 0.069548 1.227477 33 6 0 -0.125641 -1.818672 0.781451 34 6 0 -0.085945 -3.128534 0.045563 35 1 0 -0.965239 -3.261911 -0.597833 36 1 0 0.793708 -3.230070 -0.588944 37 1 0 -0.087923 -3.966687 0.751113 38 6 0 1.944202 -0.745323 -0.300156 39 1 0 1.839018 0.115414 -0.973688 40 7 0 -5.324296 4.499253 0.317402 41 1 0 -4.268436 2.499328 -0.323913 42 1 0 2.021444 -1.630804 -0.935439 43 6 0 3.238070 -0.557124 0.517341 44 1 0 3.094745 0.270793 1.219274 45 1 0 3.397572 -1.457549 1.124385 46 6 0 4.465835 -0.292702 -0.318262 47 6 0 4.918640 -1.426736 -1.193666 48 1 0 5.911973 -1.271927 -1.614476 49 1 0 4.944799 -2.359545 -0.619928 50 1 0 4.228307 -1.586895 -2.029704 51 6 0 5.076321 0.899693 -0.227664 52 1 0 4.670221 1.634893 0.464618 53 6 0 6.289088 1.347112 -0.960826 54 1 0 6.123054 2.303545 -1.458542 55 1 0 6.643213 0.627869 -1.696085 56 17 0 7.664768 1.637377 0.182000 57 1 0 -6.308750 4.538323 0.074592 58 1 0 -5.252547 4.828217 1.274258 59 1 0 -4.859256 5.194334 -0.257814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3614428 0.0752824 0.0686254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9336534191 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000105 0.000065 0.000135 Rot= 1.000000 -0.000029 0.000014 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96668812 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11245062D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73399258D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144304 0.000032758 0.000263728 2 6 0.000214659 0.000030617 0.000235806 3 6 -0.000091602 -0.000232788 -0.000070310 4 6 0.000458534 -0.000027899 -0.000497465 5 6 0.000507643 0.000151204 -0.000647383 6 6 -0.000324440 0.000177330 0.000339383 7 1 0.000081254 -0.000041221 -0.000003955 8 1 -0.000423051 -0.000058081 0.000016028 9 1 0.000127489 0.000175303 0.000276226 10 1 -0.000144147 -0.000134743 0.000156695 11 1 -0.000543263 -0.000110408 -0.000040650 12 1 0.000411240 0.000139026 -0.000018092 13 6 -0.000266173 0.000189820 0.000023592 14 1 -0.000010829 0.000013025 -0.000020720 15 1 0.000125400 -0.000208940 -0.000064186 16 1 0.000022538 -0.000006731 0.000005919 17 6 0.000042354 -0.000046897 0.000450555 18 1 0.000045798 0.000161138 -0.000134465 19 1 0.000048808 -0.000022456 -0.000020523 20 1 -0.000159436 -0.000104847 -0.000299188 21 6 -0.000060202 0.000033520 0.000193542 22 1 0.000109403 -0.000071308 0.000002495 23 1 0.000046798 0.000039127 -0.000158689 24 1 -0.000097224 -0.000019008 -0.000123936 25 6 -0.000023459 0.000048318 0.000009733 26 1 0.000020580 -0.000008266 -0.000035427 27 1 -0.000016835 -0.000018887 -0.000032605 28 6 -0.000022200 -0.000044070 0.000044065 29 1 0.000020069 0.000014356 0.000012105 30 1 -0.000017730 0.000029941 -0.000016633 31 6 -0.000022013 0.000111909 0.000100198 32 1 -0.000023551 -0.000145608 -0.000110351 33 6 0.000049623 0.000063811 0.000007133 34 6 0.000013772 -0.000015645 0.000078379 35 1 0.000027476 -0.000004482 0.000081913 36 1 -0.000005004 -0.000016084 -0.000041843 37 1 -0.000013907 0.000015859 -0.000041500 38 6 -0.000084295 0.000010612 0.000048395 39 1 -0.000016553 0.000024920 -0.000002542 40 7 -0.000050068 0.000028474 -0.000242174 41 1 0.000098690 0.000009272 -0.000018057 42 1 0.000000606 -0.000022492 -0.000007044 43 6 0.000034789 0.000041956 -0.000008536 44 1 0.000004663 0.000058797 0.000044000 45 1 0.000018092 -0.000033568 0.000017228 46 6 0.000042434 0.000154107 0.000073840 47 6 0.000017029 -0.000094103 0.000100485 48 1 -0.000084376 -0.000064555 -0.000027047 49 1 0.000025742 0.000192251 -0.000134319 50 1 0.000014934 0.000011758 0.000100291 51 6 -0.000059582 -0.000063876 0.000018600 52 1 0.000036713 -0.000097832 -0.000091664 53 6 -0.000014014 -0.000060587 -0.000005261 54 1 -0.000007687 0.000014358 -0.000001958 55 1 -0.000010435 0.000020548 0.000021344 56 17 0.000100157 -0.000115849 -0.000164483 57 1 0.000032449 0.000000549 0.000000999 58 1 0.000012431 0.000047225 0.000290202 59 1 -0.000075788 -0.000150657 0.000068126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647383 RMS 0.000145270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15509 NET REACTION COORDINATE UP TO THIS POINT = 31.78157 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713290 0.655019 0.605535 2 6 0 -2.915533 -0.747372 0.142503 3 6 0 -3.729084 -1.175157 -0.967297 4 6 0 -3.672602 -0.389547 -2.201310 5 6 0 -4.367221 0.977492 -1.840594 6 6 0 -3.727729 1.585809 -0.608754 7 1 0 -1.967652 -0.339854 -0.230272 8 1 0 -2.639813 -0.167443 -2.480376 9 1 0 -4.194676 -0.868028 -3.030948 10 1 0 -4.256284 1.622041 -2.715142 11 1 0 -5.440674 0.813077 -1.703688 12 1 0 -2.698892 1.889076 -0.839759 13 6 0 -2.874907 1.269025 1.723737 14 1 0 -1.842133 1.442724 1.413809 15 1 0 -3.318039 2.235467 1.980313 16 1 0 -2.876795 0.657092 2.627233 17 6 0 -5.120531 0.369435 1.125762 18 1 0 -5.116686 -0.353817 1.944135 19 1 0 -5.537250 1.300283 1.518980 20 1 0 -5.808889 0.007718 0.357882 21 6 0 -4.709259 -2.264497 -0.859209 22 1 0 -4.204566 -3.158224 -1.266578 23 1 0 -4.999536 -2.499763 0.163583 24 1 0 -5.580015 -2.099198 -1.499004 25 6 0 -2.651453 -1.757766 1.267387 26 1 0 -3.359840 -1.627827 2.090638 27 1 0 -2.816789 -2.771608 0.890614 28 6 0 -1.215982 -1.679330 1.821978 29 1 0 -1.076485 -0.743289 2.367469 30 1 0 -1.116627 -2.483750 2.561452 31 6 0 0.747420 -0.812947 0.601212 32 1 0 0.614066 0.070848 1.227227 33 6 0 -0.125621 -1.818361 0.784296 34 6 0 -0.084566 -3.129335 0.050605 35 1 0 -0.963466 -3.264443 -0.593111 36 1 0 0.795629 -3.231510 -0.583315 37 1 0 -0.086882 -3.966213 0.757678 38 6 0 1.943517 -0.744699 -0.297516 39 1 0 1.837595 0.114589 -0.972840 40 7 0 -5.328913 4.496671 0.324069 41 1 0 -4.271131 2.500356 -0.324214 42 1 0 2.021569 -1.631475 -0.930810 43 6 0 3.237481 -0.553847 0.519399 44 1 0 3.094293 0.276229 1.219001 45 1 0 3.397173 -1.452505 1.129064 46 6 0 4.465198 -0.291613 -0.317139 47 6 0 4.915792 -1.427188 -1.192024 48 1 0 5.906707 -1.273153 -1.618223 49 1 0 4.945577 -2.358325 -0.616968 50 1 0 4.221364 -1.589811 -2.024063 51 6 0 5.076992 0.900113 -0.228429 52 1 0 4.672042 1.636476 0.462991 53 6 0 6.289619 1.345400 -0.963028 54 1 0 6.124304 2.301616 -1.461378 55 1 0 6.642056 0.625126 -1.697977 56 17 0 7.666830 1.634930 0.178003 57 1 0 -6.312700 4.536063 0.079124 58 1 0 -5.259240 4.821589 1.283338 59 1 0 -4.862682 5.193444 -0.247793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3614495 0.0752658 0.0686249 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7906032025 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000132 0.000015 0.000109 Rot= 1.000000 -0.000025 0.000014 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96670116 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11214802D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73373849D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099577 -0.000063958 -0.000293047 2 6 -0.000170015 -0.000008106 -0.000243873 3 6 0.000202355 0.000247178 -0.000080170 4 6 -0.000185657 0.000093145 0.000482846 5 6 -0.000654226 -0.000191787 0.000564906 6 6 0.000181571 -0.000131879 -0.000479546 7 1 -0.000069072 0.000020032 0.000006717 8 1 0.000355939 0.000054461 -0.000015445 9 1 -0.000116990 -0.000163855 -0.000250839 10 1 0.000139275 0.000186768 -0.000210497 11 1 0.000764302 0.000130413 0.000073759 12 1 -0.000323833 -0.000104410 0.000008606 13 6 0.000229711 -0.000117108 0.000243573 14 1 -0.000033756 0.000013416 -0.000072428 15 1 -0.000104401 0.000252835 0.000080537 16 1 -0.000027078 -0.000008505 0.000044605 17 6 -0.000343019 -0.000008446 -0.000568500 18 1 -0.000056873 -0.000181514 0.000192954 19 1 -0.000000395 -0.000045999 -0.000028009 20 1 0.000115982 0.000109684 0.000329500 21 6 0.000083530 -0.000045950 -0.000486139 22 1 -0.000110463 0.000248883 0.000139316 23 1 -0.000115763 -0.000044212 0.000112819 24 1 0.000253276 -0.000100335 0.000181333 25 6 -0.000040665 0.000043381 0.000062253 26 1 0.000056142 -0.000053048 -0.000044287 27 1 -0.000005436 -0.000021339 0.000024875 28 6 -0.000039006 0.000059376 0.000040950 29 1 0.000000820 -0.000036356 -0.000024067 30 1 0.000008730 -0.000013265 0.000000793 31 6 -0.000041898 -0.000120106 -0.000082319 32 1 0.000027277 0.000213407 0.000147924 33 6 -0.000069123 -0.000030304 0.000059515 34 6 0.000044689 -0.000070984 0.000005388 35 1 0.000071111 0.000026390 0.000100336 36 1 -0.000084473 -0.000020513 0.000033119 37 1 0.000026832 0.000006343 -0.000061350 38 6 0.000019376 0.000029758 0.000002659 39 1 -0.000007500 0.000002968 0.000000358 40 7 0.000018596 0.000022331 0.000505954 41 1 -0.000049513 -0.000018749 -0.000005232 42 1 0.000013270 -0.000022743 -0.000045664 43 6 0.000025369 0.000092122 0.000044486 44 1 -0.000004798 -0.000013906 0.000000816 45 1 0.000018280 -0.000025020 0.000001872 46 6 0.000023568 -0.000044792 -0.000052203 47 6 -0.000162368 0.000206444 0.000016856 48 1 0.000034234 0.000064474 -0.000046997 49 1 0.000001227 -0.000151345 0.000138948 50 1 0.000009654 0.000003236 0.000025733 51 6 -0.000004268 -0.000035401 -0.000028070 52 1 -0.000000096 -0.000006405 -0.000002137 53 6 -0.000014690 -0.000033463 -0.000012548 54 1 -0.000015243 0.000018572 -0.000005422 55 1 0.000007948 -0.000010069 -0.000010516 56 17 0.000117627 -0.000116266 -0.000136841 57 1 -0.000059868 0.000021011 0.000009975 58 1 -0.000035602 -0.000105693 -0.000470797 59 1 -0.000004182 -0.000000792 0.000072663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764302 RMS 0.000166313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15914 NET REACTION COORDINATE UP TO THIS POINT = 31.94071 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713976 0.654727 0.604086 2 6 0 -2.915495 -0.746572 0.142346 3 6 0 -3.726401 -1.173759 -0.968539 4 6 0 -3.668864 -0.387487 -2.201073 5 6 0 -4.364960 0.978625 -1.840523 6 6 0 -3.725823 1.585679 -0.609925 7 1 0 -1.967572 -0.337662 -0.228364 8 1 0 -2.634338 -0.163834 -2.476984 9 1 0 -4.187616 -0.866631 -3.033759 10 1 0 -4.251501 1.624215 -2.715541 11 1 0 -5.434479 0.814939 -1.700891 12 1 0 -2.697911 1.889154 -0.839773 13 6 0 -2.879471 1.269387 1.727131 14 1 0 -1.846914 1.445402 1.419099 15 1 0 -3.326541 2.235012 1.984160 16 1 0 -2.883269 0.655744 2.629762 17 6 0 -5.123942 0.367909 1.119866 18 1 0 -5.122444 -0.354731 1.940043 19 1 0 -5.543386 1.298471 1.510221 20 1 0 -5.810302 0.003876 0.352736 21 6 0 -4.705288 -2.264166 -0.863035 22 1 0 -4.200006 -3.156479 -1.270586 23 1 0 -4.998007 -2.501207 0.159225 24 1 0 -5.574550 -2.098614 -1.503294 25 6 0 -2.652076 -1.757063 1.267518 26 1 0 -3.361177 -1.628367 2.089879 27 1 0 -2.816865 -2.771279 0.890792 28 6 0 -1.217065 -1.677791 1.823260 29 1 0 -1.078131 -0.741034 2.367629 30 1 0 -1.118167 -2.481236 2.563853 31 6 0 0.746933 -0.812140 0.602407 32 1 0 0.614534 0.073122 1.228219 33 6 0 -0.125914 -1.817768 0.786412 34 6 0 -0.083366 -3.130080 0.054978 35 1 0 -0.962222 -3.268028 -0.588118 36 1 0 0.796930 -3.232472 -0.578750 37 1 0 -0.084056 -3.965433 0.764094 38 6 0 1.943292 -0.744506 -0.296239 39 1 0 1.836990 0.113924 -0.972624 40 7 0 -5.332101 4.493675 0.329273 41 1 0 -4.270557 2.499288 -0.324921 42 1 0 2.021664 -1.631936 -0.928363 43 6 0 3.237177 -0.551917 0.520253 44 1 0 3.093913 0.279222 1.218360 45 1 0 3.397311 -1.449474 1.131433 46 6 0 4.464458 -0.290864 -0.317409 47 6 0 4.913118 -1.428184 -1.190615 48 1 0 5.891948 -1.264867 -1.640623 49 1 0 4.968278 -2.353163 -0.606817 50 1 0 4.202739 -1.609198 -2.005273 51 6 0 5.077310 0.900486 -0.229921 52 1 0 4.673311 1.637799 0.461319 53 6 0 6.290132 1.344659 -0.964986 54 1 0 6.125551 2.300997 -1.463360 55 1 0 6.641963 0.624081 -1.699915 56 17 0 7.667984 1.633210 0.175599 57 1 0 -6.315061 4.534289 0.081179 58 1 0 -5.266252 4.817927 1.287931 59 1 0 -4.863279 5.191357 -0.239427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3615899 0.0752613 0.0686304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8960413632 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000080 0.000013 0.000144 Rot= 1.000000 -0.000004 0.000009 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96670571 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11271004D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73458112D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342546 0.000052884 0.000519488 2 6 0.000290977 0.000142215 0.000350473 3 6 -0.000051885 -0.000194598 -0.000044604 4 6 0.000413942 -0.000011649 -0.000630539 5 6 0.001644437 0.000420500 -0.000772546 6 6 -0.000204918 0.000236945 0.000505293 7 1 0.000070905 -0.000046430 -0.000024339 8 1 -0.000382037 -0.000045094 0.000065860 9 1 0.000109016 0.000167732 0.000310663 10 1 -0.000279341 -0.000337059 0.000400615 11 1 -0.001534960 -0.000235256 -0.000103315 12 1 0.000303127 0.000079216 -0.000030685 13 6 -0.000786216 -0.000083142 -0.000186306 14 1 0.000205448 0.000083898 0.000002127 15 1 0.000212139 -0.000308109 -0.000137890 16 1 0.000050226 0.000074090 -0.000144583 17 6 0.000375592 -0.000182094 0.000379993 18 1 0.000080930 0.000253670 -0.000211068 19 1 0.000030942 0.000115760 0.000068421 20 1 -0.000105697 -0.000083731 -0.000337064 21 6 -0.000062609 -0.000003568 0.000277263 22 1 0.000126512 -0.000137110 -0.000018639 23 1 0.000077200 0.000066734 -0.000190554 24 1 -0.000219781 -0.000031709 -0.000192288 25 6 0.000039097 -0.000182572 -0.000182960 26 1 -0.000088712 0.000092014 0.000124844 27 1 0.000076480 0.000127726 0.000005985 28 6 -0.000027364 0.000044273 -0.000002848 29 1 -0.000007098 -0.000019311 -0.000016433 30 1 0.000012684 -0.000021401 -0.000011859 31 6 -0.000032414 0.000253341 0.000255846 32 1 -0.000049528 -0.000321987 -0.000202873 33 6 0.000022592 0.000113599 0.000073163 34 6 0.000070505 -0.000093601 0.000121487 35 1 0.000062219 0.000036908 0.000098024 36 1 -0.000087125 -0.000001212 0.000016341 37 1 0.000004069 0.000066801 -0.000132488 38 6 -0.000097190 0.000069636 0.000067215 39 1 -0.000015084 -0.000007966 -0.000002863 40 7 -0.000043804 -0.000104089 -0.000248240 41 1 0.000064122 0.000077036 -0.000007843 42 1 -0.000012925 -0.000072565 -0.000064285 43 6 0.000062827 0.000014557 -0.000008183 44 1 0.000001490 0.000050084 0.000056592 45 1 0.000015052 -0.000034166 -0.000000635 46 6 0.000060677 0.000029653 -0.000047916 47 6 -0.000168166 0.000033235 0.000006170 48 1 0.000006966 0.000052126 0.000040447 49 1 0.000005337 0.000000461 0.000032848 50 1 0.000102894 0.000021604 0.000045935 51 6 -0.000048645 -0.000004675 -0.000003791 52 1 0.000017578 -0.000102696 -0.000067925 53 6 -0.000012240 -0.000018267 -0.000024744 54 1 -0.000019950 0.000016074 0.000006971 55 1 0.000004709 -0.000008906 0.000002770 56 17 0.000094153 -0.000131324 -0.000142307 57 1 -0.000043222 0.000006851 -0.000101433 58 1 0.000069107 0.000086153 0.000493060 59 1 -0.000060497 -0.000061491 -0.000033849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644437 RMS 0.000249062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16031 NET REACTION COORDINATE UP TO THIS POINT = 32.10102 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.715993 0.655009 0.604497 2 6 0 -2.914787 -0.745078 0.142713 3 6 0 -3.724267 -1.173436 -0.970255 4 6 0 -3.665202 -0.386307 -2.202859 5 6 0 -4.363276 0.978727 -1.842235 6 6 0 -3.728499 1.587100 -0.608782 7 1 0 -1.966589 -0.335855 -0.227190 8 1 0 -2.631558 -0.161634 -2.477672 9 1 0 -4.183505 -0.864719 -3.035056 10 1 0 -4.252076 1.623718 -2.715378 11 1 0 -5.439201 0.812098 -1.710818 12 1 0 -2.700122 1.890816 -0.837820 13 6 0 -2.882374 1.268920 1.725201 14 1 0 -1.849448 1.449259 1.418056 15 1 0 -3.330485 2.231920 1.984842 16 1 0 -2.882498 0.654148 2.626417 17 6 0 -5.123754 0.366637 1.119945 18 1 0 -5.120953 -0.353005 1.941466 19 1 0 -5.545661 1.297885 1.506981 20 1 0 -5.807618 -0.000771 0.350965 21 6 0 -4.702758 -2.265206 -0.867036 22 1 0 -4.194431 -3.157141 -1.273850 23 1 0 -4.996556 -2.502402 0.154388 24 1 0 -5.571633 -2.101427 -1.509897 25 6 0 -2.652433 -1.756120 1.267486 26 1 0 -3.362116 -1.626066 2.089980 27 1 0 -2.816506 -2.769773 0.890521 28 6 0 -1.217911 -1.677160 1.824310 29 1 0 -1.079593 -0.740533 2.368807 30 1 0 -1.119632 -2.480920 2.564745 31 6 0 0.746055 -0.811092 0.604328 32 1 0 0.610740 0.073742 1.228125 33 6 0 -0.125962 -1.817212 0.788665 34 6 0 -0.082372 -3.129793 0.058026 35 1 0 -0.962189 -3.268888 -0.583259 36 1 0 0.796717 -3.231047 -0.577220 37 1 0 -0.080511 -3.965041 0.766756 38 6 0 1.942110 -0.743457 -0.294681 39 1 0 1.835607 0.114907 -0.971041 40 7 0 -5.334212 4.492810 0.333187 41 1 0 -4.273460 2.501007 -0.324896 42 1 0 2.019139 -1.631043 -0.927088 43 6 0 3.237206 -0.551818 0.520592 44 1 0 3.094983 0.278847 1.219700 45 1 0 3.397753 -1.449999 1.130832 46 6 0 4.463867 -0.290642 -0.318154 47 6 0 4.913817 -1.429028 -1.188221 48 1 0 5.878281 -1.250823 -1.664108 49 1 0 5.002199 -2.345484 -0.593008 50 1 0 4.187572 -1.635192 -1.983226 51 6 0 5.076793 0.900714 -0.231226 52 1 0 4.672514 1.637901 0.459814 53 6 0 6.289659 1.345192 -0.966169 54 1 0 6.125171 2.302526 -1.462682 55 1 0 6.640876 0.625694 -1.702470 56 17 0 7.668899 1.631222 0.173715 57 1 0 -6.316384 4.536912 0.081766 58 1 0 -5.269634 4.811198 1.295280 59 1 0 -4.862735 5.192653 -0.231087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3615987 0.0752550 0.0686316 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8721478573 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000027 0.000019 0.000060 Rot= 1.000000 -0.000011 0.000005 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96670091 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11226165D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73408344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259431 -0.000067203 -0.000510551 2 6 -0.000320819 -0.000198254 -0.000409208 3 6 0.000155632 0.000054008 0.000078146 4 6 0.000006416 0.000065772 0.000336940 5 6 -0.002366730 -0.000643611 0.000558310 6 6 -0.000213475 -0.000253296 -0.000318072 7 1 -0.000022111 0.000006243 0.000010192 8 1 0.000196967 0.000008046 -0.000034437 9 1 -0.000066036 -0.000097112 -0.000195338 10 1 0.000344430 0.000540390 -0.000673703 11 1 0.002076824 0.000281000 0.000196021 12 1 0.000124582 0.000076299 0.000020676 13 6 0.000710223 0.000090889 0.000395720 14 1 -0.000301509 -0.000082381 -0.000072492 15 1 -0.000172535 0.000444812 0.000106849 16 1 -0.000030911 -0.000110575 0.000219978 17 6 -0.000656787 0.000072225 -0.000421350 18 1 -0.000048110 -0.000192841 0.000198605 19 1 0.000040309 -0.000116775 -0.000000260 20 1 0.000049795 0.000084526 0.000257320 21 6 0.000163524 0.000062770 -0.000457562 22 1 -0.000107196 0.000243112 0.000172286 23 1 -0.000061543 -0.000040183 0.000072722 24 1 0.000310619 -0.000047879 0.000200328 25 6 -0.000095566 0.000272723 0.000258591 26 1 0.000158040 -0.000128301 -0.000204129 27 1 -0.000100085 -0.000165085 -0.000045574 28 6 -0.000037351 -0.000052124 0.000099525 29 1 0.000039099 0.000037724 0.000043070 30 1 -0.000010647 0.000037682 -0.000006544 31 6 -0.000011382 -0.000203378 -0.000187285 32 1 0.000055092 0.000318481 0.000215814 33 6 0.000010070 -0.000020217 0.000010507 34 6 0.000032404 0.000016128 0.000047632 35 1 0.000002603 -0.000009097 0.000020795 36 1 0.000012836 -0.000007481 -0.000064654 37 1 -0.000011513 -0.000058131 0.000049806 38 6 -0.000013569 -0.000024422 0.000038669 39 1 -0.000005134 0.000028021 0.000006416 40 7 0.000008613 0.000289852 0.000448233 41 1 -0.000030585 -0.000095094 0.000009082 42 1 0.000002268 0.000055403 0.000031285 43 6 -0.000018504 0.000016026 0.000026999 44 1 0.000011195 -0.000021766 -0.000012913 45 1 -0.000010414 -0.000006071 -0.000003243 46 6 -0.000058439 0.000138176 0.000062075 47 6 0.000165322 -0.000507203 -0.000062957 48 1 -0.000340118 -0.000203654 0.000199033 49 1 -0.000057977 0.000493486 -0.000444504 50 1 0.000347979 0.000082108 0.000297813 51 6 -0.000035999 0.000004776 -0.000045429 52 1 0.000010719 -0.000024543 -0.000027419 53 6 -0.000011592 0.000035280 -0.000024988 54 1 0.000007767 0.000003646 0.000005232 55 1 -0.000007631 0.000028550 0.000023580 56 17 0.000005540 -0.000161461 -0.000161756 57 1 0.000082873 -0.000025469 0.000136292 58 1 -0.000106770 -0.000161299 -0.000690542 59 1 -0.000060135 -0.000163251 0.000220368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366730 RMS 0.000316950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15377 NET REACTION COORDINATE UP TO THIS POINT = 32.25479 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716857 0.655044 0.603572 2 6 0 -2.914228 -0.744930 0.142036 3 6 0 -3.721515 -1.172337 -0.971722 4 6 0 -3.661963 -0.384731 -2.203808 5 6 0 -4.361827 0.980156 -1.844107 6 6 0 -3.727120 1.587433 -0.609691 7 1 0 -1.965600 -0.334518 -0.225487 8 1 0 -2.628021 -0.159243 -2.477750 9 1 0 -4.178667 -0.863611 -3.037272 10 1 0 -4.246341 1.627296 -2.718446 11 1 0 -5.430305 0.814207 -1.706258 12 1 0 -2.697792 1.893468 -0.835168 13 6 0 -2.885917 1.270080 1.728617 14 1 0 -1.854176 1.451368 1.421988 15 1 0 -3.337563 2.232865 1.988129 16 1 0 -2.887610 0.653834 2.629325 17 6 0 -5.127298 0.365552 1.115848 18 1 0 -5.125497 -0.353313 1.938784 19 1 0 -5.550803 1.296365 1.501229 20 1 0 -5.809392 -0.004242 0.347228 21 6 0 -4.698805 -2.264196 -0.869825 22 1 0 -4.190246 -3.155887 -1.275482 23 1 0 -4.993909 -2.501861 0.151264 24 1 0 -5.566286 -2.100226 -1.513262 25 6 0 -2.652801 -1.755600 1.267555 26 1 0 -3.363322 -1.626788 2.088600 27 1 0 -2.817261 -2.769747 0.890350 28 6 0 -1.218737 -1.676563 1.825895 29 1 0 -1.080680 -0.739785 2.370524 30 1 0 -1.121144 -2.480054 2.566569 31 6 0 0.745486 -0.809914 0.606153 32 1 0 0.611319 0.075549 1.230885 33 6 0 -0.126069 -1.816448 0.790729 34 6 0 -0.081222 -3.129664 0.061188 35 1 0 -0.962803 -3.272477 -0.577039 36 1 0 0.796152 -3.229186 -0.576988 37 1 0 -0.074717 -3.963858 0.771501 38 6 0 1.941065 -0.741642 -0.293434 39 1 0 1.834119 0.118138 -0.967949 40 7 0 -5.337725 4.489892 0.338167 41 1 0 -4.274127 2.499814 -0.324650 42 1 0 2.016929 -1.627988 -0.927524 43 6 0 3.237385 -0.552068 0.520820 44 1 0 3.096547 0.277874 1.221171 45 1 0 3.397773 -1.451179 1.129797 46 6 0 4.463751 -0.290663 -0.318555 47 6 0 4.916699 -1.430925 -1.184451 48 1 0 5.871404 -1.244205 -1.676351 49 1 0 5.027218 -2.339688 -0.581460 50 1 0 4.181876 -1.655966 -1.966119 51 6 0 5.075307 0.901444 -0.233719 52 1 0 4.669606 1.639080 0.455668 53 6 0 6.288235 1.346532 -0.968213 54 1 0 6.124252 2.305355 -1.462032 55 1 0 6.638388 0.628700 -1.706584 56 17 0 7.668963 1.628524 0.171155 57 1 0 -6.318962 4.533627 0.084296 58 1 0 -5.276908 4.808685 1.298868 59 1 0 -4.863886 5.188927 -0.224053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3616894 0.0752511 0.0686382 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8222366473 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000015 0.000063 0.000198 Rot= 1.000000 -0.000013 0.000009 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96670504 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11253441D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73555126D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180664 0.000081716 0.000134935 2 6 0.000159863 0.000215058 0.000306510 3 6 0.000205062 0.000107030 -0.000096530 4 6 -0.000019089 0.000106216 -0.000079117 5 6 0.002714294 0.000835478 -0.000346486 6 6 0.000292454 0.000171125 0.000036977 7 1 -0.000033135 0.000002285 -0.000018102 8 1 0.000026521 0.000029451 0.000034077 9 1 0.000006885 -0.000013759 0.000039615 10 1 -0.000413175 -0.000580387 0.000728805 11 1 -0.002125744 -0.000276860 -0.000183581 12 1 -0.000409952 -0.000142872 -0.000032534 13 6 -0.000903554 -0.000106532 -0.000081729 14 1 0.000396926 0.000115727 -0.000055959 15 1 0.000230451 -0.000268531 -0.000135837 16 1 0.000035216 0.000057404 -0.000050001 17 6 0.000320327 -0.000157939 0.000015199 18 1 0.000016424 0.000025111 -0.000053047 19 1 -0.000008454 0.000101300 0.000019791 20 1 -0.000074638 0.000030321 -0.000105869 21 6 -0.000062093 -0.000161901 -0.000023359 22 1 0.000040551 0.000015132 0.000010519 23 1 -0.000051353 0.000015426 0.000000352 24 1 -0.000113546 -0.000073697 -0.000080057 25 6 0.000008299 -0.000249493 -0.000266740 26 1 -0.000106047 0.000078151 0.000149869 27 1 0.000100729 0.000149911 0.000056347 28 6 -0.000027499 0.000060190 0.000005749 29 1 -0.000013784 -0.000021663 -0.000026045 30 1 -0.000000276 -0.000025002 0.000003622 31 6 0.000038364 0.000207331 0.000193150 32 1 -0.000012458 -0.000183096 -0.000122460 33 6 -0.000034058 0.000029206 0.000072920 34 6 0.000049667 -0.000048476 0.000033154 35 1 0.000058986 0.000026601 0.000085540 36 1 -0.000064763 -0.000016615 0.000034658 37 1 0.000007034 0.000027154 -0.000083695 38 6 0.000053089 0.000069560 0.000055882 39 1 0.000038148 0.000000683 -0.000007052 40 7 -0.000088295 -0.000369225 -0.000147805 41 1 0.000057912 -0.000016736 -0.000079779 42 1 0.000001514 0.000003968 -0.000005442 43 6 -0.000061835 0.000019649 0.000033452 44 1 -0.000002829 -0.000057118 -0.000040346 45 1 -0.000018572 0.000023333 -0.000017292 46 6 -0.000095295 -0.000036181 0.000012806 47 6 0.000245499 -0.000445170 -0.000058644 48 1 -0.000334106 -0.000196306 0.000184991 49 1 -0.000097115 0.000359878 -0.000365312 50 1 0.000313067 0.000135201 0.000244202 51 6 0.000008840 0.000074756 -0.000071898 52 1 -0.000031132 0.000088797 0.000082571 53 6 -0.000014729 0.000064712 -0.000059275 54 1 0.000013365 -0.000018605 0.000008469 55 1 0.000001828 0.000012208 0.000017054 56 17 -0.000051687 -0.000181476 -0.000166625 57 1 -0.000114905 0.000016587 -0.000120196 58 1 0.000064262 0.000133773 0.000557044 59 1 0.000059204 0.000157209 -0.000177448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714294 RMS 0.000317619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14921 NET REACTION COORDINATE UP TO THIS POINT = 32.40400 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718817 0.655500 0.603338 2 6 0 -2.913800 -0.742669 0.143377 3 6 0 -3.718297 -1.171058 -0.972832 4 6 0 -3.656100 -0.382221 -2.204049 5 6 0 -4.357725 0.980983 -1.844098 6 6 0 -3.727645 1.588285 -0.609087 7 1 0 -1.965208 -0.331033 -0.222761 8 1 0 -2.620617 -0.154865 -2.473284 9 1 0 -4.168953 -0.860911 -3.040336 10 1 0 -4.245274 1.626886 -2.716152 11 1 0 -5.433674 0.812554 -1.716003 12 1 0 -2.699681 1.893918 -0.834706 13 6 0 -2.891386 1.270237 1.730082 14 1 0 -1.857992 1.454331 1.426513 15 1 0 -3.343712 2.231480 1.990087 16 1 0 -2.893608 0.653529 2.630241 17 6 0 -5.129837 0.363728 1.111634 18 1 0 -5.129723 -0.356053 1.933768 19 1 0 -5.555892 1.293965 1.495931 20 1 0 -5.809583 -0.005829 0.340187 21 6 0 -4.694943 -2.264876 -0.874438 22 1 0 -4.183699 -3.155302 -1.280050 23 1 0 -4.992549 -2.503453 0.145945 24 1 0 -5.561444 -2.101879 -1.520206 25 6 0 -2.653247 -1.754407 1.267818 26 1 0 -3.364362 -1.625157 2.088940 27 1 0 -2.816728 -2.768065 0.890354 28 6 0 -1.219516 -1.674920 1.827116 29 1 0 -1.082158 -0.737729 2.371161 30 1 0 -1.122584 -2.477888 2.568495 31 6 0 0.745212 -0.808556 0.607398 32 1 0 0.610039 0.076966 1.231135 33 6 0 -0.126100 -1.815352 0.792676 34 6 0 -0.080067 -3.129605 0.065001 35 1 0 -0.964594 -3.277388 -0.568127 36 1 0 0.794490 -3.226853 -0.577246 37 1 0 -0.066468 -3.962298 0.777062 38 6 0 1.940490 -0.739797 -0.292754 39 1 0 1.833721 0.121514 -0.965373 40 7 0 -5.340774 4.487150 0.343177 41 1 0 -4.275257 2.500677 -0.326174 42 1 0 2.015182 -1.624946 -0.928753 43 6 0 3.237516 -0.552440 0.520893 44 1 0 3.097567 0.276747 1.222211 45 1 0 3.397488 -1.452364 1.128779 46 6 0 4.463784 -0.291082 -0.318711 47 6 0 4.920080 -1.433491 -1.180017 48 1 0 5.870910 -1.244521 -1.676794 49 1 0 5.038986 -2.337207 -0.572500 50 1 0 4.184218 -1.668380 -1.956463 51 6 0 5.073403 0.902259 -0.236480 52 1 0 4.666095 1.640960 0.450960 53 6 0 6.286381 1.347572 -0.970806 54 1 0 6.123069 2.307743 -1.462221 55 1 0 6.635178 0.631149 -1.711162 56 17 0 7.668398 1.625622 0.168266 57 1 0 -6.321412 4.530922 0.086890 58 1 0 -5.282510 4.800862 1.307197 59 1 0 -4.866931 5.190739 -0.214615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3618458 0.0752560 0.0686507 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9106271636 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000032 0.000111 Rot= 1.000000 -0.000020 0.000017 -0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96671371 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10972323D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73514589D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110199 -0.000091257 0.000171322 2 6 -0.000137819 -0.000063776 -0.000262359 3 6 0.000046752 -0.000077311 -0.000021870 4 6 0.000533642 -0.000053339 -0.000166411 5 6 -0.002547963 -0.000952490 0.000122900 6 6 -0.000459131 0.000024197 0.000140951 7 1 0.000015425 -0.000043609 0.000014622 8 1 -0.000368867 -0.000101576 0.000021259 9 1 0.000066412 0.000111248 0.000202827 10 1 0.000378202 0.000628159 -0.000787147 11 1 0.002018798 0.000250547 0.000200539 12 1 0.000479995 0.000149934 0.000026775 13 6 0.000270880 -0.000119034 -0.000063587 14 1 -0.000324254 -0.000106967 0.000033625 15 1 -0.000118784 0.000275748 -0.000023432 16 1 0.000025072 -0.000071427 0.000041727 17 6 -0.000114490 -0.000096904 -0.000155370 18 1 0.000019016 0.000062142 -0.000041944 19 1 0.000032299 0.000013286 0.000083033 20 1 0.000129592 0.000080211 0.000108126 21 6 0.000099662 0.000117309 -0.000111919 22 1 -0.000026557 0.000095271 0.000118589 23 1 0.000023804 0.000000579 -0.000149568 24 1 0.000155871 -0.000033151 0.000082037 25 6 -0.000019903 0.000222367 0.000250579 26 1 0.000091688 -0.000068673 -0.000086533 27 1 -0.000038630 -0.000095948 -0.000047329 28 6 0.000001905 0.000016313 0.000035983 29 1 0.000006182 -0.000002061 -0.000013520 30 1 0.000026718 -0.000011396 -0.000015274 31 6 -0.000082713 -0.000062791 0.000023900 32 1 0.000003692 0.000040294 0.000024443 33 6 0.000012924 0.000067531 0.000029658 34 6 0.000012570 -0.000040692 0.000099974 35 1 0.000133570 0.000055723 0.000107668 36 1 -0.000042002 -0.000029947 -0.000014243 37 1 -0.000006856 0.000028187 -0.000110007 38 6 0.000008236 0.000061766 0.000049248 39 1 0.000036324 -0.000032999 -0.000010062 40 7 0.000255673 0.000339762 0.000543205 41 1 -0.000015990 0.000046873 0.000106558 42 1 0.000005380 0.000022486 0.000027380 43 6 -0.000061238 -0.000025515 0.000038330 44 1 0.000005692 -0.000019490 -0.000015323 45 1 -0.000026028 0.000037010 -0.000018164 46 6 -0.000038302 -0.000023947 0.000042774 47 6 0.000181958 -0.000098439 0.000239391 48 1 0.000130292 -0.000019405 -0.000039037 49 1 -0.000065435 -0.000062790 -0.000024216 50 1 -0.000137258 0.000080274 -0.000168742 51 6 -0.000023614 0.000100870 -0.000047044 52 1 -0.000019966 0.000035450 0.000058205 53 6 -0.000036170 0.000079504 -0.000059247 54 1 0.000015717 -0.000034208 0.000010393 55 1 0.000020437 -0.000013493 0.000028801 56 17 -0.000083724 -0.000194476 -0.000195552 57 1 -0.000137569 0.000007244 -0.000017871 58 1 -0.000045169 -0.000171433 -0.000659466 59 1 -0.000155753 -0.000231744 0.000240413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547963 RMS 0.000301457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15178 NET REACTION COORDINATE UP TO THIS POINT = 32.55578 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721442 0.655211 0.602975 2 6 0 -2.913158 -0.741668 0.143209 3 6 0 -3.714710 -1.170395 -0.974890 4 6 0 -3.651094 -0.380832 -2.205380 5 6 0 -4.357025 0.981328 -1.847514 6 6 0 -3.729710 1.589289 -0.608994 7 1 0 -1.964125 -0.328637 -0.220218 8 1 0 -2.616830 -0.151683 -2.473535 9 1 0 -4.161803 -0.859781 -3.042045 10 1 0 -4.238719 1.629946 -2.720565 11 1 0 -5.426465 0.811937 -1.716142 12 1 0 -2.699995 1.897440 -0.830139 13 6 0 -2.896401 1.270727 1.730593 14 1 0 -1.863389 1.454887 1.428895 15 1 0 -3.351275 2.232130 1.988727 16 1 0 -2.899994 0.654220 2.630885 17 6 0 -5.131957 0.361541 1.109291 18 1 0 -5.132609 -0.360341 1.929230 19 1 0 -5.558967 1.290509 1.495314 20 1 0 -5.810120 -0.006573 0.335940 21 6 0 -4.690134 -2.265262 -0.880000 22 1 0 -4.176315 -3.154205 -1.286244 23 1 0 -4.989582 -2.506233 0.138856 24 1 0 -5.555283 -2.102687 -1.527525 25 6 0 -2.653257 -1.752619 1.268841 26 1 0 -3.364710 -1.623421 2.089506 27 1 0 -2.816345 -2.766681 0.891694 28 6 0 -1.219714 -1.672479 1.828675 29 1 0 -1.082897 -0.734426 2.371428 30 1 0 -1.122916 -2.474370 2.571191 31 6 0 0.744585 -0.806630 0.608066 32 1 0 0.608522 0.079896 1.230324 33 6 0 -0.125827 -1.813831 0.794841 34 6 0 -0.077678 -3.129235 0.069890 35 1 0 -0.964357 -3.282463 -0.558633 36 1 0 0.794228 -3.223743 -0.576418 37 1 0 -0.056648 -3.960372 0.783730 38 6 0 1.940161 -0.738165 -0.291876 39 1 0 1.834257 0.124003 -0.963516 40 7 0 -5.343521 4.485877 0.350650 41 1 0 -4.278376 2.500837 -0.325321 42 1 0 2.014240 -1.622706 -0.928887 43 6 0 3.237604 -0.552633 0.521850 44 1 0 3.098537 0.276414 1.223687 45 1 0 3.396698 -1.453058 1.129247 46 6 0 4.464285 -0.291977 -0.317486 47 6 0 4.922535 -1.435935 -1.175803 48 1 0 5.879035 -1.252858 -1.663154 49 1 0 5.029703 -2.340856 -0.569161 50 1 0 4.192861 -1.664648 -1.959318 51 6 0 5.071737 0.902656 -0.238547 52 1 0 4.662606 1.642640 0.446246 53 6 0 6.284641 1.347288 -0.973346 54 1 0 6.122000 2.307862 -1.464109 55 1 0 6.631987 0.630866 -1.714425 56 17 0 7.667832 1.623019 0.165111 57 1 0 -6.324410 4.529948 0.093692 58 1 0 -5.286400 4.797806 1.314294 59 1 0 -4.870346 5.190553 -0.205064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3618773 0.0752566 0.0686616 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9092908972 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000051 0.000068 0.000158 Rot= 1.000000 -0.000026 0.000014 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96673066 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10996953D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73541670D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124687 0.000035382 -0.000275356 2 6 -0.000133640 -0.000052364 0.000021013 3 6 0.000152341 0.000073611 0.000106006 4 6 -0.000133452 0.000159739 0.000039329 5 6 0.002369236 0.001015061 -0.000202478 6 6 0.000473210 -0.000071925 -0.000371569 7 1 -0.000051416 0.000008769 -0.000050065 8 1 0.000256474 0.000066038 -0.000016857 9 1 -0.000110055 -0.000114305 -0.000134203 10 1 -0.000427921 -0.000631681 0.000798297 11 1 -0.001679249 -0.000197698 -0.000160865 12 1 -0.000425115 -0.000156550 -0.000039436 13 6 -0.000410128 0.000154669 0.000238743 14 1 0.000189526 0.000083126 -0.000083991 15 1 0.000207921 -0.000131009 -0.000045567 16 1 0.000019155 -0.000023920 0.000083665 17 6 -0.000332323 -0.000186638 -0.000295349 18 1 0.000025996 -0.000034357 0.000106062 19 1 -0.000011386 0.000055818 0.000093826 20 1 -0.000013579 0.000043907 0.000078614 21 6 0.000210322 -0.000072320 -0.000314369 22 1 -0.000107937 0.000173351 0.000169809 23 1 -0.000035408 -0.000038469 0.000109402 24 1 0.000102234 -0.000027562 0.000050728 25 6 -0.000007789 -0.000021833 -0.000043181 26 1 0.000040091 -0.000015488 -0.000057348 27 1 -0.000021441 0.000001785 0.000017326 28 6 -0.000031175 0.000071816 0.000010156 29 1 0.000016523 -0.000014880 -0.000000351 30 1 0.000016010 -0.000024328 -0.000011023 31 6 0.000027506 0.000083764 0.000030044 32 1 0.000011121 -0.000002212 -0.000001094 33 6 -0.000029067 0.000096234 0.000089767 34 6 0.000132993 -0.000153040 0.000079104 35 1 0.000048373 0.000042469 0.000083785 36 1 -0.000054694 -0.000057315 0.000012193 37 1 -0.000032373 0.000060823 -0.000149262 38 6 0.000058363 0.000051034 0.000030183 39 1 0.000030645 -0.000044673 -0.000014673 40 7 -0.000485830 -0.000209373 -0.000003786 41 1 -0.000134899 -0.000031849 -0.000014382 42 1 0.000016337 0.000038290 0.000042555 43 6 -0.000102017 0.000018039 0.000096498 44 1 -0.000005249 -0.000072894 -0.000066369 45 1 -0.000034971 0.000064580 -0.000022820 46 6 -0.000036916 -0.000033922 0.000046629 47 6 0.000032082 0.000183817 0.000259710 48 1 0.000323390 0.000134357 -0.000104286 49 1 -0.000016584 -0.000391787 0.000234363 50 1 -0.000343027 -0.000028402 -0.000398261 51 6 0.000014080 0.000068968 -0.000064178 52 1 -0.000015727 0.000089803 0.000122601 53 6 -0.000028619 0.000023079 -0.000049684 54 1 0.000018046 -0.000021039 0.000011426 55 1 0.000035377 -0.000010159 0.000042718 56 17 -0.000101720 -0.000178529 -0.000228190 57 1 0.000205460 -0.000060562 0.000062737 58 1 0.000020591 0.000050185 0.000183833 59 1 0.000175616 0.000162569 -0.000132129 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369236 RMS 0.000281927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15495 NET REACTION COORDINATE UP TO THIS POINT = 32.71073 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721879 0.655230 0.602346 2 6 0 -2.912849 -0.741428 0.143249 3 6 0 -3.713076 -1.169741 -0.975190 4 6 0 -3.648158 -0.379541 -2.205633 5 6 0 -4.353262 0.982243 -1.846835 6 6 0 -3.728574 1.589499 -0.609323 7 1 0 -1.964180 -0.327372 -0.219729 8 1 0 -2.611878 -0.149932 -2.470796 9 1 0 -4.156920 -0.858614 -3.044341 10 1 0 -4.239732 1.628616 -2.717661 11 1 0 -5.429084 0.811532 -1.722479 12 1 0 -2.700725 1.898657 -0.830733 13 6 0 -2.898948 1.271227 1.732640 14 1 0 -1.864650 1.453503 1.432750 15 1 0 -3.352145 2.233374 1.988517 16 1 0 -2.905986 0.655622 2.633814 17 6 0 -5.134473 0.360178 1.106231 18 1 0 -5.136000 -0.365295 1.923369 19 1 0 -5.560495 1.287383 1.496892 20 1 0 -5.812706 -0.004252 0.331505 21 6 0 -4.687630 -2.264962 -0.881202 22 1 0 -4.174801 -3.153537 -1.287609 23 1 0 -4.987340 -2.506636 0.137746 24 1 0 -5.552292 -2.101278 -1.528887 25 6 0 -2.652949 -1.752326 1.268656 26 1 0 -3.364568 -1.623233 2.088924 27 1 0 -2.816289 -2.766686 0.892028 28 6 0 -1.219722 -1.671035 1.828889 29 1 0 -1.083362 -0.732229 2.370521 30 1 0 -1.122508 -2.471763 2.572542 31 6 0 0.744388 -0.805409 0.607423 32 1 0 0.607807 0.082475 1.227808 33 6 0 -0.125454 -1.812884 0.795620 34 6 0 -0.076285 -3.129416 0.072323 35 1 0 -0.964209 -3.284926 -0.554151 36 1 0 0.794738 -3.223839 -0.575248 37 1 0 -0.052913 -3.959305 0.787306 38 6 0 1.940573 -0.738305 -0.291921 39 1 0 1.835490 0.122522 -0.965350 40 7 0 -5.345909 4.484229 0.353486 41 1 0 -4.280888 2.499676 -0.325606 42 1 0 2.015952 -1.624041 -0.927114 43 6 0 3.236970 -0.551367 0.522786 44 1 0 3.097167 0.279003 1.222795 45 1 0 3.395331 -1.450525 1.132141 46 6 0 4.464251 -0.292297 -0.315993 47 6 0 4.921691 -1.436501 -1.174596 48 1 0 5.896755 -1.268844 -1.631377 49 1 0 4.990160 -2.351768 -0.576565 50 1 0 4.209542 -1.637876 -1.982509 51 6 0 5.071026 0.902783 -0.239098 52 1 0 4.661770 1.643923 0.444433 53 6 0 6.283916 1.345657 -0.974748 54 1 0 6.121960 2.305205 -1.467699 55 1 0 6.630619 0.627273 -1.714256 56 17 0 7.667196 1.622002 0.163333 57 1 0 -6.326857 4.525132 0.099226 58 1 0 -5.287473 4.794973 1.318213 59 1 0 -4.875071 5.191186 -0.202329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3620124 0.0752669 0.0686760 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0110670309 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000088 -0.000014 0.000054 Rot= 1.000000 -0.000016 0.000009 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96673897 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10770780D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73575551D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271777 0.000029807 0.000318737 2 6 0.000078155 0.000205709 0.000178004 3 6 0.000199109 0.000007173 -0.000287820 4 6 0.000689691 0.000004712 -0.000128243 5 6 -0.002532013 -0.001290626 0.000240486 6 6 -0.000833596 0.000288965 0.000571302 7 1 0.000044674 -0.000024416 -0.000003742 8 1 -0.000509909 -0.000163477 0.000030689 9 1 0.000073378 0.000164758 0.000271245 10 1 0.000467823 0.000879181 -0.001084135 11 1 0.001880791 0.000240581 0.000253188 12 1 0.000424384 0.000159657 0.000036515 13 6 -0.000212211 -0.000414275 -0.000218061 14 1 -0.000039425 0.000013761 0.000047104 15 1 -0.000040541 0.000149939 -0.000029505 16 1 0.000067434 0.000014718 -0.000087367 17 6 0.000413835 -0.000193836 -0.000076220 18 1 0.000077986 0.000061235 -0.000028120 19 1 -0.000089760 0.000205693 0.000059741 20 1 0.000009338 0.000051760 -0.000083136 21 6 -0.000173990 0.000073132 -0.000028822 22 1 0.000127213 -0.000113717 -0.000004977 23 1 -0.000025170 0.000043555 -0.000098415 24 1 -0.000034083 -0.000083457 0.000041785 25 6 -0.000031689 -0.000095314 -0.000018393 26 1 -0.000038474 0.000033571 0.000067010 27 1 0.000074573 0.000091643 -0.000001209 28 6 0.000026802 0.000115184 0.000023631 29 1 -0.000024788 -0.000022141 -0.000006665 30 1 -0.000001439 -0.000062864 -0.000014818 31 6 0.000007793 0.000082079 -0.000020106 32 1 0.000001156 -0.000081788 -0.000008159 33 6 0.000033556 0.000012139 -0.000030385 34 6 0.000041070 -0.000037828 0.000066663 35 1 0.000166495 0.000062795 0.000108071 36 1 -0.000101412 -0.000024018 0.000012832 37 1 -0.000028921 -0.000016774 -0.000073404 38 6 0.000043453 -0.000020781 0.000034506 39 1 0.000002505 -0.000019927 -0.000008236 40 7 0.000448798 0.000180816 0.000597233 41 1 0.000323746 -0.000210845 -0.000098416 42 1 -0.000010342 0.000018605 0.000014083 43 6 -0.000084758 0.000105752 0.000095054 44 1 -0.000005021 -0.000022152 -0.000034516 45 1 -0.000009318 0.000038548 -0.000023788 46 6 -0.000078078 0.000009478 0.000165879 47 6 0.000021675 -0.000187148 0.000067375 48 1 -0.000083837 0.000025163 0.000045310 49 1 0.000008795 0.000102328 -0.000122746 50 1 0.000004299 -0.000051211 -0.000097842 51 6 0.000036640 0.000073012 0.000015763 52 1 -0.000002381 0.000062712 0.000097867 53 6 0.000022044 -0.000101693 -0.000058613 54 1 0.000016794 -0.000006062 0.000027181 55 1 0.000028026 0.000003262 0.000001264 56 17 -0.000060361 -0.000111424 -0.000218910 57 1 -0.000386515 0.000053255 -0.000169406 58 1 -0.000001081 -0.000133598 -0.000447976 59 1 -0.000151138 -0.000175305 0.000123631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532013 RMS 0.000326202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15867 NET REACTION COORDINATE UP TO THIS POINT = 32.86940 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723118 0.655127 0.602410 2 6 0 -2.912069 -0.739883 0.143585 3 6 0 -3.711337 -1.169677 -0.976550 4 6 0 -3.647377 -0.379665 -2.206531 5 6 0 -4.355363 0.981295 -1.848939 6 6 0 -3.731673 1.589548 -0.608971 7 1 0 -1.963114 -0.325846 -0.218972 8 1 0 -2.613383 -0.149982 -2.474364 9 1 0 -4.157649 -0.859239 -3.043144 10 1 0 -4.235812 1.630799 -2.721556 11 1 0 -5.425669 0.810394 -1.720447 12 1 0 -2.702711 1.899748 -0.828742 13 6 0 -2.899770 1.270709 1.730766 14 1 0 -1.864637 1.451665 1.431665 15 1 0 -3.351598 2.233988 1.985028 16 1 0 -2.906992 0.656838 2.632907 17 6 0 -5.133315 0.359542 1.107473 18 1 0 -5.134070 -0.366971 1.923438 19 1 0 -5.559718 1.286890 1.499915 20 1 0 -5.812333 -0.002469 0.331915 21 6 0 -4.685766 -2.266188 -0.883510 22 1 0 -4.170860 -3.154805 -1.289727 23 1 0 -4.985898 -2.507911 0.135307 24 1 0 -5.550925 -2.104030 -1.531066 25 6 0 -2.652593 -1.751309 1.268777 26 1 0 -3.364334 -1.621714 2.089296 27 1 0 -2.814814 -2.765129 0.891644 28 6 0 -1.219377 -1.670354 1.829486 29 1 0 -1.083236 -0.731875 2.371505 30 1 0 -1.122768 -2.471925 2.572495 31 6 0 0.744669 -0.805259 0.607560 32 1 0 0.607760 0.082666 1.227463 33 6 0 -0.124880 -1.812741 0.796606 34 6 0 -0.076422 -3.129348 0.073421 35 1 0 -0.961896 -3.280555 -0.556596 36 1 0 0.796284 -3.226716 -0.571221 37 1 0 -0.059328 -3.960238 0.786789 38 6 0 1.941265 -0.739410 -0.291069 39 1 0 1.835939 0.118757 -0.967826 40 7 0 -5.346736 4.483981 0.355847 41 1 0 -4.281744 2.499338 -0.326274 42 1 0 2.018693 -1.627287 -0.923024 43 6 0 3.235958 -0.548279 0.524701 44 1 0 3.094486 0.284663 1.221118 45 1 0 3.394223 -1.444958 1.137567 46 6 0 4.463516 -0.291537 -0.313875 47 6 0 4.918439 -1.434824 -1.175776 48 1 0 5.910049 -1.280311 -1.602892 49 1 0 4.951193 -2.360379 -0.588820 50 1 0 4.224451 -1.609341 -2.007259 51 6 0 5.072288 0.902605 -0.236949 52 1 0 4.666218 1.644177 0.448515 53 6 0 6.284551 1.343206 -0.974952 54 1 0 6.122509 2.301790 -1.469784 55 1 0 6.630311 0.623123 -1.713371 56 17 0 7.668151 1.621243 0.161798 57 1 0 -6.329083 4.525293 0.103170 58 1 0 -5.285863 4.795625 1.319357 59 1 0 -4.878067 5.190551 -0.201755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3620318 0.0752611 0.0686778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0469816717 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000002 0.000037 -0.000008 Rot= 1.000000 -0.000018 0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96674329 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11023753D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73329034D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227700 -0.000087304 -0.000235987 2 6 -0.000395539 -0.000320395 -0.000526235 3 6 0.000094285 -0.000077720 0.000462674 4 6 -0.000334567 -0.000005035 -0.000005874 5 6 0.001842953 0.001071535 -0.000410509 6 6 0.000678990 -0.000462133 -0.000578838 7 1 -0.000055849 0.000039310 0.000005508 8 1 0.000396524 0.000145510 -0.000016288 9 1 -0.000045429 -0.000074757 -0.000177857 10 1 -0.000475510 -0.000743196 0.000956192 11 1 -0.001199938 -0.000126846 -0.000198875 12 1 -0.000147195 -0.000092356 -0.000042284 13 6 0.000401028 0.000221655 0.000219208 14 1 -0.000274048 -0.000016820 -0.000000631 15 1 -0.000017444 0.000136613 0.000064169 16 1 -0.000017447 -0.000072214 0.000018989 17 6 -0.000660520 0.000169156 -0.000046403 18 1 -0.000027450 -0.000035666 0.000011759 19 1 0.000175815 -0.000283327 -0.000095854 20 1 0.000023425 -0.000055180 0.000138123 21 6 0.000358142 -0.000054197 -0.000040090 22 1 -0.000166405 0.000337172 0.000210417 23 1 0.000029157 -0.000000916 -0.000080314 24 1 0.000125870 -0.000006696 -0.000015758 25 6 0.000062312 0.000299777 0.000174957 26 1 0.000083997 -0.000103497 -0.000130090 27 1 -0.000099243 -0.000177504 -0.000047006 28 6 -0.000041865 -0.000060047 0.000028690 29 1 0.000032423 0.000023277 0.000035569 30 1 -0.000004680 0.000049423 -0.000009687 31 6 -0.000036995 -0.000058904 -0.000026921 32 1 0.000015972 0.000059616 0.000022827 33 6 0.000032281 -0.000026075 -0.000004094 34 6 0.000108491 0.000147124 -0.000006734 35 1 -0.000150973 -0.000041496 -0.000129888 36 1 0.000019136 0.000036471 0.000003361 37 1 0.000008231 -0.000120821 0.000179698 38 6 -0.000011473 -0.000061581 -0.000001022 39 1 -0.000005818 0.000016334 0.000006425 40 7 -0.000523666 -0.000058684 -0.000199762 41 1 -0.000451060 0.000453760 0.000188800 42 1 -0.000001305 0.000004059 -0.000003727 43 6 -0.000016462 0.000099909 0.000032366 44 1 0.000007747 0.000031438 0.000032364 45 1 0.000010386 -0.000015674 0.000009423 46 6 -0.000073970 0.000087487 0.000126739 47 6 0.000041932 -0.000531398 -0.000287433 48 1 -0.000622273 -0.000236008 0.000194988 49 1 0.000044088 0.000735101 -0.000547106 50 1 0.000492072 0.000040871 0.000575544 51 6 -0.000004251 0.000036123 0.000123036 52 1 0.000023385 -0.000080005 -0.000104634 53 6 0.000008872 -0.000096050 -0.000007258 54 1 0.000014868 -0.000012353 0.000008105 55 1 -0.000016405 0.000023985 0.000021880 56 17 0.000083279 -0.000071158 -0.000181453 57 1 0.000389642 -0.000044750 0.000147263 58 1 -0.000024498 0.000047626 0.000180787 59 1 0.000069274 -0.000002568 -0.000021250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842953 RMS 0.000293092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15298 NET REACTION COORDINATE UP TO THIS POINT = 33.02238 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722825 0.655184 0.601145 2 6 0 -2.911013 -0.740849 0.142369 3 6 0 -3.708684 -1.168801 -0.976995 4 6 0 -3.642427 -0.378197 -2.207321 5 6 0 -4.350295 0.982685 -1.849916 6 6 0 -3.729126 1.590673 -0.609874 7 1 0 -1.962078 -0.325365 -0.218468 8 1 0 -2.606682 -0.148114 -2.471985 9 1 0 -4.150412 -0.857292 -3.046043 10 1 0 -4.235815 1.630273 -2.720431 11 1 0 -5.423776 0.810602 -1.725118 12 1 0 -2.700633 1.903085 -0.827853 13 6 0 -2.901081 1.270972 1.732030 14 1 0 -1.867173 1.453167 1.432964 15 1 0 -3.354940 2.233646 1.987355 16 1 0 -2.908629 0.655108 2.632940 17 6 0 -5.135140 0.358338 1.103872 18 1 0 -5.135893 -0.369548 1.918571 19 1 0 -5.560595 1.284312 1.498240 20 1 0 -5.813377 -0.003257 0.328040 21 6 0 -4.682613 -2.264009 -0.883805 22 1 0 -4.169110 -3.153072 -1.288197 23 1 0 -4.983416 -2.504992 0.134864 24 1 0 -5.546698 -2.101028 -1.532753 25 6 0 -2.652576 -1.750972 1.268895 26 1 0 -3.365281 -1.622147 2.087808 27 1 0 -2.815472 -2.765504 0.892233 28 6 0 -1.220189 -1.669711 1.830825 29 1 0 -1.084249 -0.730929 2.372512 30 1 0 -1.123842 -2.470597 2.574431 31 6 0 0.743617 -0.804898 0.608444 32 1 0 0.606941 0.083806 1.227765 33 6 0 -0.125526 -1.812506 0.798174 34 6 0 -0.077300 -3.129402 0.075402 35 1 0 -0.962617 -3.279803 -0.555426 36 1 0 0.795961 -3.227792 -0.568116 37 1 0 -0.061908 -3.960046 0.789477 38 6 0 1.940564 -0.740099 -0.289655 39 1 0 1.834621 0.115364 -0.969810 40 7 0 -5.353457 4.479294 0.359874 41 1 0 -4.285239 2.499216 -0.326064 42 1 0 2.020309 -1.630194 -0.918085 43 6 0 3.233773 -0.543829 0.526711 44 1 0 3.091083 0.292205 1.219232 45 1 0 3.392288 -1.437547 1.143829 46 6 0 4.461420 -0.289889 -0.312226 47 6 0 4.913282 -1.433441 -1.175966 48 1 0 5.911254 -1.287649 -1.589745 49 1 0 4.929569 -2.362139 -0.595156 50 1 0 4.228428 -1.595746 -2.016540 51 6 0 5.073236 0.902715 -0.235440 52 1 0 4.669627 1.645484 0.449911 53 6 0 6.285373 1.339755 -0.975738 54 1 0 6.124111 2.296934 -1.473446 55 1 0 6.629413 0.616998 -1.712324 56 17 0 7.670174 1.619724 0.158622 57 1 0 -6.334970 4.516836 0.106335 58 1 0 -5.294867 4.790738 1.323701 59 1 0 -4.884828 5.186452 -0.197034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3623271 0.0752620 0.0686927 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2826437941 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000190 -0.000002 0.000101 Rot= 1.000000 -0.000015 0.000009 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96675576 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10802150D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73612847D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208490 0.000150670 0.000028488 2 6 0.000366116 0.000436171 0.000523455 3 6 0.000214152 0.000108013 -0.000477681 4 6 0.000253066 0.000087717 0.000062754 5 6 -0.000905889 -0.000767157 0.000521816 6 6 -0.000584495 0.000444441 0.000327831 7 1 -0.000004115 -0.000011891 0.000030084 8 1 -0.000198353 -0.000062849 0.000035345 9 1 0.000019744 0.000007988 0.000066847 10 1 0.000335860 0.000607621 -0.000776799 11 1 0.000587299 0.000033981 0.000126985 12 1 -0.000126822 0.000010207 0.000044014 13 6 -0.000645999 -0.000098726 0.000001763 14 1 0.000337008 0.000110201 -0.000038445 15 1 0.000129481 -0.000209689 -0.000069570 16 1 0.000037186 0.000043957 -0.000020600 17 6 0.000470658 -0.000048180 -0.000034834 18 1 -0.000004559 -0.000053904 0.000060363 19 1 -0.000120711 0.000163896 -0.000002822 20 1 -0.000062787 0.000006636 -0.000124110 21 6 -0.000505067 -0.000100615 -0.000195280 22 1 0.000133026 -0.000103197 -0.000063946 23 1 -0.000089198 0.000044911 -0.000026889 24 1 0.000064198 -0.000145283 0.000109658 25 6 -0.000011192 -0.000294818 -0.000315445 26 1 -0.000166952 0.000110926 0.000221823 27 1 0.000113960 0.000130358 0.000034149 28 6 0.000031906 0.000025323 -0.000033167 29 1 0.000013518 0.000005139 -0.000014533 30 1 -0.000007491 -0.000031204 0.000006492 31 6 0.000008543 0.000067572 0.000041457 32 1 -0.000008397 -0.000104295 -0.000069251 33 6 0.000000490 -0.000038761 0.000048151 34 6 -0.000072776 0.000069551 0.000150961 35 1 -0.000006094 -0.000045957 -0.000065413 36 1 0.000064189 0.000021682 -0.000053741 37 1 0.000010790 -0.000020798 0.000045385 38 6 -0.000069179 0.000012632 0.000008057 39 1 -0.000027440 0.000004254 0.000019828 40 7 0.000125228 -0.000172593 0.000167989 41 1 0.000569470 -0.000483029 -0.000183525 42 1 -0.000002009 -0.000021900 -0.000034769 43 6 0.000054859 0.000105146 0.000034023 44 1 -0.000005880 0.000008573 0.000012794 45 1 0.000032834 -0.000039072 0.000000656 46 6 0.000026125 0.000081408 0.000040063 47 6 0.000046534 -0.000116521 -0.000050777 48 1 -0.000274122 -0.000107025 0.000014571 49 1 0.000018554 0.000240326 -0.000159430 50 1 0.000137859 0.000045531 0.000272417 51 6 0.000001475 -0.000079922 -0.000024524 52 1 -0.000000980 -0.000014300 -0.000030075 53 6 0.000001226 -0.000086385 -0.000002902 54 1 -0.000016058 0.000021060 -0.000009959 55 1 -0.000012593 0.000018914 0.000010409 56 17 0.000153038 -0.000067533 -0.000119425 57 1 -0.000152965 0.000083845 -0.000118701 58 1 0.000017575 0.000022662 0.000061139 59 1 -0.000085352 -0.000005710 -0.000013153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905889 RMS 0.000207991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15050 NET REACTION COORDINATE UP TO THIS POINT = 33.17288 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724407 0.655907 0.600677 2 6 0 -2.910679 -0.737555 0.144332 3 6 0 -3.705237 -1.167825 -0.979040 4 6 0 -3.637578 -0.376514 -2.208152 5 6 0 -4.349403 0.982474 -1.851645 6 6 0 -3.731101 1.590543 -0.609890 7 1 0 -1.961267 -0.321628 -0.214860 8 1 0 -2.601971 -0.144235 -2.470206 9 1 0 -4.142375 -0.856386 -3.048461 10 1 0 -4.228790 1.632814 -2.723212 11 1 0 -5.421209 0.808895 -1.728646 12 1 0 -2.702946 1.903061 -0.826832 13 6 0 -2.905438 1.271713 1.732622 14 1 0 -1.869891 1.456279 1.436281 15 1 0 -3.359602 2.233107 1.988187 16 1 0 -2.913044 0.655482 2.633418 17 6 0 -5.136104 0.357454 1.101147 18 1 0 -5.138291 -0.370963 1.915770 19 1 0 -5.564971 1.283367 1.493776 20 1 0 -5.812281 -0.004328 0.322746 21 6 0 -4.679247 -2.265025 -0.889455 22 1 0 -4.161652 -3.153456 -1.292206 23 1 0 -4.983331 -2.505718 0.128583 24 1 0 -5.541602 -2.103889 -1.540583 25 6 0 -2.653581 -1.749484 1.269401 26 1 0 -3.366581 -1.619267 2.089015 27 1 0 -2.815640 -2.763258 0.892192 28 6 0 -1.221002 -1.668635 1.831753 29 1 0 -1.084761 -0.729208 2.372552 30 1 0 -1.125716 -2.469004 2.576190 31 6 0 0.743190 -0.805283 0.609197 32 1 0 0.605028 0.084175 1.226650 33 6 0 -0.125821 -1.812921 0.799861 34 6 0 -0.076834 -3.131119 0.079720 35 1 0 -0.963583 -3.285557 -0.548328 36 1 0 0.794895 -3.228818 -0.566335 37 1 0 -0.057462 -3.960034 0.796056 38 6 0 1.940624 -0.741252 -0.288071 39 1 0 1.833208 0.111004 -0.971981 40 7 0 -5.358080 4.476017 0.365782 41 1 0 -4.283025 2.498576 -0.327770 42 1 0 2.022716 -1.633912 -0.912525 43 6 0 3.232762 -0.538756 0.528391 44 1 0 3.088361 0.300969 1.215999 45 1 0 3.391901 -1.428762 1.150721 46 6 0 4.460615 -0.288033 -0.311164 47 6 0 4.907514 -1.433132 -1.175738 48 1 0 5.906057 -1.293621 -1.589294 49 1 0 4.917312 -2.362610 -0.597048 50 1 0 4.221722 -1.589687 -2.016330 51 6 0 5.075333 0.903077 -0.235655 52 1 0 4.674023 1.647708 0.449092 53 6 0 6.288024 1.336000 -0.977345 54 1 0 6.128209 2.291291 -1.479162 55 1 0 6.631058 0.609654 -1.710770 56 17 0 7.672916 1.618497 0.155994 57 1 0 -6.339387 4.511103 0.110050 58 1 0 -5.303169 4.784287 1.331358 59 1 0 -4.891732 5.187904 -0.187591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624064 0.0752401 0.0686863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2769691432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000123 -0.000020 0.000066 Rot= 1.000000 -0.000005 0.000011 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96676449 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10960425D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73313246D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005052 -0.000250192 0.000256215 2 6 -0.000302026 -0.000324432 -0.000752096 3 6 0.000008067 0.000030931 0.000423965 4 6 0.000150847 -0.000163951 -0.000202631 5 6 0.000729802 0.000723633 -0.000747034 6 6 0.000597466 -0.000492616 -0.000405354 7 1 -0.000016531 -0.000057536 0.000009072 8 1 -0.000028899 0.000041115 0.000008707 9 1 0.000024211 0.000061902 0.000086327 10 1 -0.000366572 -0.000646242 0.000822902 11 1 -0.000396685 0.000015299 -0.000105507 12 1 0.000292115 -0.000013423 -0.000076114 13 6 0.000585787 -0.000058544 0.000102382 14 1 -0.000397305 -0.000106224 0.000027932 15 1 -0.000206455 0.000323456 0.000072918 16 1 -0.000012970 0.000030297 -0.000102473 17 6 -0.000543437 0.000008849 -0.000071731 18 1 -0.000021577 0.000115584 -0.000095758 19 1 0.000132853 -0.000197624 -0.000044223 20 1 0.000109971 -0.000000838 0.000210435 21 6 0.000489060 0.000017509 0.000117461 22 1 -0.000166385 0.000242538 0.000162577 23 1 0.000035987 -0.000010852 -0.000173128 24 1 0.000015582 -0.000017429 -0.000112779 25 6 0.000002513 0.000407276 0.000383335 26 1 0.000195109 -0.000156272 -0.000219395 27 1 -0.000112679 -0.000176546 -0.000051614 28 6 -0.000064055 0.000052314 0.000082438 29 1 -0.000012468 -0.000087298 -0.000034011 30 1 0.000024056 0.000024752 -0.000022106 31 6 -0.000119628 -0.000085699 -0.000013338 32 1 0.000016153 0.000040131 0.000032795 33 6 -0.000040001 0.000027341 0.000039078 34 6 0.000033306 -0.000085926 0.000111167 35 1 0.000043805 0.000017170 0.000005954 36 1 -0.000035758 -0.000000612 0.000051098 37 1 0.000028640 0.000051513 -0.000083075 38 6 -0.000061818 -0.000041877 0.000013298 39 1 -0.000015781 0.000028297 0.000005193 40 7 0.000003215 0.000169165 0.000289063 41 1 -0.000698895 0.000784763 0.000285471 42 1 0.000011083 -0.000016224 -0.000043052 43 6 0.000037753 0.000128588 0.000004417 44 1 0.000009056 0.000025338 0.000046152 45 1 0.000042765 -0.000058622 -0.000022336 46 6 0.000033867 -0.000019093 -0.000005882 47 6 -0.000230376 0.000112281 -0.000034243 48 1 -0.000031668 0.000042700 -0.000020867 49 1 0.000046102 -0.000020595 0.000086536 50 1 0.000094562 -0.000000905 0.000086923 51 6 0.000009568 -0.000027784 -0.000005394 52 1 -0.000001027 -0.000052636 -0.000043529 53 6 0.000013592 -0.000102688 -0.000029576 54 1 -0.000029406 0.000027100 0.000011614 55 1 0.000015186 0.000006323 -0.000036775 56 17 0.000179978 -0.000053564 -0.000090893 57 1 0.000012777 0.000028431 -0.000026860 58 1 0.000013882 -0.000071440 -0.000339271 59 1 -0.000121261 -0.000186909 0.000175618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822902 RMS 0.000223566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15514 NET REACTION COORDINATE UP TO THIS POINT = 33.32802 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.726516 0.655669 0.600263 2 6 0 -2.910047 -0.738329 0.142616 3 6 0 -3.702451 -1.166775 -0.979986 4 6 0 -3.632444 -0.374912 -2.209028 5 6 0 -4.345284 0.984021 -1.853543 6 6 0 -3.729997 1.592312 -0.610195 7 1 0 -1.960426 -0.320870 -0.213896 8 1 0 -2.596673 -0.141604 -2.468705 9 1 0 -4.135210 -0.854131 -3.050292 10 1 0 -4.228301 1.632616 -2.723066 11 1 0 -5.418242 0.809785 -1.732820 12 1 0 -2.700534 1.905863 -0.823682 13 6 0 -2.909862 1.271832 1.734168 14 1 0 -1.875637 1.458064 1.438537 15 1 0 -3.368646 2.232681 1.989275 16 1 0 -2.917362 0.654531 2.633934 17 6 0 -5.139571 0.355747 1.097594 18 1 0 -5.142139 -0.371838 1.912439 19 1 0 -5.569391 1.281127 1.488978 20 1 0 -5.813583 -0.007761 0.319058 21 6 0 -4.674898 -2.264638 -0.893219 22 1 0 -4.156024 -3.151852 -1.295244 23 1 0 -4.981631 -2.506928 0.123237 24 1 0 -5.535519 -2.104094 -1.547899 25 6 0 -2.653999 -1.748473 1.269761 26 1 0 -3.367639 -1.619162 2.087814 27 1 0 -2.816773 -2.763069 0.893235 28 6 0 -1.222247 -1.667306 1.833290 29 1 0 -1.086553 -0.727351 2.372957 30 1 0 -1.127345 -2.466548 2.578846 31 6 0 0.741992 -0.804709 0.610483 32 1 0 0.603376 0.085794 1.226811 33 6 0 -0.126416 -1.812637 0.802278 34 6 0 -0.075023 -3.132310 0.085025 35 1 0 -0.964088 -3.292956 -0.537921 36 1 0 0.793944 -3.227255 -0.564949 37 1 0 -0.047318 -3.959335 0.803164 38 6 0 1.939748 -0.741175 -0.286559 39 1 0 1.831471 0.109524 -0.972336 40 7 0 -5.363002 4.473774 0.371861 41 1 0 -4.288110 2.500586 -0.327490 42 1 0 2.022905 -1.635034 -0.909081 43 6 0 3.231971 -0.535448 0.529123 44 1 0 3.087690 0.306228 1.214491 45 1 0 3.392039 -1.423694 1.153798 46 6 0 4.459587 -0.287051 -0.311669 47 6 0 4.903194 -1.434158 -1.174937 48 1 0 5.894100 -1.291011 -1.603908 49 1 0 4.927465 -2.359261 -0.590414 50 1 0 4.207137 -1.601108 -2.004077 51 6 0 5.076681 0.903020 -0.237451 52 1 0 4.676783 1.649221 0.446559 53 6 0 6.290162 1.333225 -0.979591 54 1 0 6.131503 2.287520 -1.483681 55 1 0 6.633346 0.605030 -1.711106 56 17 0 7.674616 1.617390 0.153880 57 1 0 -6.343867 4.510063 0.113425 58 1 0 -5.310841 4.779823 1.337544 59 1 0 -4.895436 5.186631 -0.178100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624232 0.0752270 0.0686843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2249318523 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000143 -0.000014 0.000113 Rot= 1.000000 0.000000 0.000007 -0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96677669 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10881792D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73675250D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031169 0.000190518 -0.000270259 2 6 0.000266304 0.000342397 0.000833349 3 6 -0.000053740 -0.000151235 -0.000597870 4 6 0.000065148 0.000261504 0.000180388 5 6 -0.000394940 -0.000587496 0.000703414 6 6 -0.000503443 0.000623557 0.000282980 7 1 -0.000023978 0.000022283 -0.000026042 8 1 0.000102501 -0.000025141 -0.000030213 9 1 -0.000114451 -0.000102802 -0.000138935 10 1 0.000303475 0.000579946 -0.000731772 11 1 0.000192673 -0.000046462 0.000128997 12 1 -0.000358820 -0.000010560 0.000035432 13 6 -0.000686216 0.000222065 0.000060852 14 1 0.000290360 0.000153559 -0.000069735 15 1 0.000334344 -0.000413237 -0.000045147 16 1 -0.000029887 0.000018360 0.000067373 17 6 0.000215875 -0.000001531 -0.000105933 18 1 0.000000125 -0.000055158 0.000120594 19 1 -0.000038780 0.000085621 0.000039893 20 1 -0.000103664 -0.000044932 -0.000157518 21 6 -0.000345705 0.000102558 -0.000420754 22 1 0.000082283 -0.000062131 0.000031143 23 1 -0.000069137 0.000004891 0.000063696 24 1 0.000254691 -0.000093642 0.000265563 25 6 -0.000006945 -0.000357463 -0.000356835 26 1 -0.000158272 0.000120797 0.000184145 27 1 0.000095164 0.000131839 0.000045310 28 6 -0.000010866 0.000012186 -0.000021549 29 1 0.000021493 0.000029989 0.000019338 30 1 -0.000003702 -0.000034700 -0.000003160 31 6 -0.000010392 0.000099068 0.000067844 32 1 -0.000008153 -0.000101940 -0.000076363 33 6 0.000030667 0.000015242 0.000072263 34 6 0.000079460 -0.000047054 0.000144199 35 1 -0.000003882 0.000022853 -0.000016370 36 1 0.000007059 -0.000004465 -0.000022431 37 1 -0.000028929 0.000023199 -0.000021033 38 6 -0.000067679 0.000026342 0.000045599 39 1 -0.000023573 0.000012009 0.000011291 40 7 -0.000559755 -0.000289275 -0.000079742 41 1 0.000688330 -0.000800264 -0.000245730 42 1 -0.000008426 -0.000018524 -0.000032838 43 6 0.000055342 0.000115383 0.000013494 44 1 -0.000003816 -0.000022592 0.000007281 45 1 0.000007640 -0.000043834 -0.000010696 46 6 0.000051949 0.000114270 -0.000016911 47 6 -0.000223572 0.000282128 0.000203500 48 1 0.000298615 0.000139677 -0.000075410 49 1 0.000048776 -0.000282505 0.000236263 50 1 -0.000181017 -0.000051564 -0.000247100 51 6 -0.000054129 -0.000079816 -0.000026586 52 1 0.000019414 -0.000107776 -0.000068996 53 6 0.000012489 -0.000078658 -0.000024823 54 1 -0.000042244 0.000027085 0.000017078 55 1 -0.000008934 -0.000002928 -0.000023945 56 17 0.000166742 -0.000068664 -0.000086041 57 1 0.000251687 -0.000024203 0.000035958 58 1 0.000050416 0.000068507 0.000294381 59 1 0.000165195 0.000162719 -0.000160880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833349 RMS 0.000223199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15643 NET REACTION COORDINATE UP TO THIS POINT = 33.48445 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.727013 0.656051 0.599861 2 6 0 -2.910633 -0.735675 0.145022 3 6 0 -3.700949 -1.166356 -0.982038 4 6 0 -3.629910 -0.373293 -2.209901 5 6 0 -4.345291 0.984044 -1.853754 6 6 0 -3.731273 1.592062 -0.609927 7 1 0 -1.960917 -0.318614 -0.211621 8 1 0 -2.593410 -0.138744 -2.467331 9 1 0 -4.130530 -0.852804 -3.053072 10 1 0 -4.222590 1.635513 -2.724464 11 1 0 -5.417389 0.808261 -1.734523 12 1 0 -2.703502 1.906147 -0.824339 13 6 0 -2.913135 1.272650 1.735419 14 1 0 -1.877911 1.462030 1.441679 15 1 0 -3.371129 2.230854 1.992908 16 1 0 -2.921030 0.653876 2.634573 17 6 0 -5.140512 0.354986 1.095005 18 1 0 -5.144440 -0.371242 1.911471 19 1 0 -5.573406 1.280363 1.483488 20 1 0 -5.812115 -0.011144 0.314651 21 6 0 -4.672949 -2.264158 -0.896360 22 1 0 -4.152253 -3.151877 -1.296183 23 1 0 -4.981337 -2.506020 0.120074 24 1 0 -5.531879 -2.104198 -1.551368 25 6 0 -2.654934 -1.748238 1.269663 26 1 0 -3.368572 -1.617916 2.088566 27 1 0 -2.817239 -2.761832 0.892251 28 6 0 -1.222995 -1.667192 1.833577 29 1 0 -1.087641 -0.727091 2.373251 30 1 0 -1.128727 -2.466504 2.579248 31 6 0 0.741077 -0.803714 0.611053 32 1 0 0.600043 0.087248 1.225391 33 6 0 -0.126213 -1.812443 0.803589 34 6 0 -0.072807 -3.133180 0.088362 35 1 0 -0.966054 -3.299544 -0.527436 36 1 0 0.792143 -3.225170 -0.567821 37 1 0 -0.035891 -3.958511 0.807952 38 6 0 1.938769 -0.739498 -0.285959 39 1 0 1.830336 0.112093 -0.970564 40 7 0 -5.365554 4.471889 0.374616 41 1 0 -4.285278 2.498194 -0.327848 42 1 0 2.020736 -1.632619 -0.909598 43 6 0 3.231892 -0.535426 0.528830 44 1 0 3.088623 0.305173 1.215448 45 1 0 3.391599 -1.424766 1.151995 46 6 0 4.459332 -0.287032 -0.312518 47 6 0 4.903697 -1.435477 -1.172898 48 1 0 5.880021 -1.277241 -1.630773 49 1 0 4.963331 -2.352451 -0.575982 50 1 0 4.188401 -1.628348 -1.981001 51 6 0 5.076704 0.902880 -0.238901 52 1 0 4.675894 1.649284 0.444135 53 6 0 6.290515 1.333375 -0.980552 54 1 0 6.131619 2.288482 -1.482987 55 1 0 6.633469 0.606320 -1.713371 56 17 0 7.676029 1.616058 0.152566 57 1 0 -6.344743 4.507179 0.112775 58 1 0 -5.317159 4.772672 1.343408 59 1 0 -4.895804 5.188685 -0.170090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624851 0.0752112 0.0686773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1809807264 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000004 -0.000008 0.000099 Rot= 1.000000 -0.000004 0.000004 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96677452 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10814771D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73336691D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116171 -0.000205304 0.000357063 2 6 -0.000413243 -0.000262535 -0.001096930 3 6 0.000572536 0.000580213 0.000757224 4 6 0.000292843 -0.000231518 -0.000181565 5 6 0.000648363 0.000779949 -0.000974977 6 6 0.000389652 -0.000945283 -0.000315220 7 1 0.000088950 -0.000028696 0.000021570 8 1 -0.000184934 -0.000001336 0.000017269 9 1 0.000043101 0.000107010 0.000161408 10 1 -0.000445531 -0.000733759 0.000912612 11 1 -0.000244079 0.000086780 -0.000097817 12 1 0.000539414 0.000053717 -0.000044406 13 6 0.000544110 -0.000642923 -0.000000188 14 1 -0.000258616 -0.000142028 0.000048193 15 1 -0.000445214 0.000756674 0.000090858 16 1 0.000087799 0.000053455 -0.000143439 17 6 -0.000286333 -0.000102263 -0.000179306 18 1 0.000033228 0.000046165 -0.000067690 19 1 0.000029311 0.000003137 -0.000005888 20 1 0.000097453 0.000071571 0.000220117 21 6 0.000307312 -0.000375659 0.000236538 22 1 -0.000109737 0.000137616 0.000048524 23 1 0.000038925 0.000063342 -0.000116149 24 1 -0.000311652 -0.000061440 -0.000312761 25 6 -0.000043863 0.000428066 0.000382452 26 1 0.000147129 -0.000154655 -0.000161852 27 1 -0.000079983 -0.000210125 -0.000055935 28 6 -0.000056044 -0.000006435 0.000104443 29 1 -0.000004953 -0.000024409 0.000010403 30 1 0.000017752 0.000012158 -0.000019593 31 6 -0.000048643 -0.000035218 -0.000074112 32 1 0.000029592 0.000128014 0.000116408 33 6 -0.000012199 -0.000076849 -0.000016965 34 6 0.000071545 -0.000014683 -0.000007745 35 1 0.000159401 0.000030167 0.000022500 36 1 -0.000153712 0.000015096 0.000086793 37 1 -0.000020350 -0.000022782 0.000003786 38 6 -0.000090105 0.000054761 -0.000011526 39 1 -0.000016496 0.000016908 -0.000006786 40 7 0.000633249 0.000406655 0.000695214 41 1 -0.000836725 0.001077834 0.000301337 42 1 0.000008128 -0.000025906 -0.000030687 43 6 0.000046639 -0.000035715 -0.000035741 44 1 0.000002131 0.000067561 0.000064792 45 1 0.000031765 -0.000036483 0.000030197 46 6 -0.000022113 0.000047843 -0.000037599 47 6 -0.000050313 -0.000286780 -0.000042632 48 1 -0.000188219 -0.000043367 0.000120066 49 1 -0.000021231 0.000246902 -0.000226409 50 1 0.000307403 0.000043959 0.000237091 51 6 -0.000020397 -0.000041858 -0.000076661 52 1 0.000035189 -0.000021608 0.000014424 53 6 -0.000001775 -0.000014816 -0.000019014 54 1 0.000002515 0.000038538 0.000003312 55 1 -0.000012734 0.000033239 0.000038578 56 17 0.000016400 -0.000128462 -0.000147280 57 1 -0.000358087 0.000110411 -0.000145406 58 1 -0.000040779 -0.000181393 -0.000762498 59 1 -0.000327601 -0.000403454 0.000311605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096930 RMS 0.000298350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 210 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15743 NET REACTION COORDINATE UP TO THIS POINT = 33.64188 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728686 0.656289 0.599789 2 6 0 -2.908953 -0.735924 0.142917 3 6 0 -3.697985 -1.164466 -0.982144 4 6 0 -3.626983 -0.371737 -2.210162 5 6 0 -4.342938 0.985622 -1.854836 6 6 0 -3.731173 1.593808 -0.609840 7 1 0 -1.958600 -0.317220 -0.210893 8 1 0 -2.591522 -0.136671 -2.468190 9 1 0 -4.127954 -0.851175 -3.052423 10 1 0 -4.224993 1.635250 -2.723665 11 1 0 -5.415745 0.809888 -1.735945 12 1 0 -2.701592 1.909346 -0.820803 13 6 0 -2.915838 1.272331 1.735794 14 1 0 -1.881395 1.463261 1.442587 15 1 0 -3.378447 2.231075 1.992364 16 1 0 -2.922501 0.653712 2.634520 17 6 0 -5.142185 0.353931 1.093111 18 1 0 -5.145986 -0.370505 1.910863 19 1 0 -5.576656 1.279923 1.479236 20 1 0 -5.812430 -0.014101 0.313324 21 6 0 -4.668423 -2.266137 -0.899905 22 1 0 -4.145370 -3.152061 -1.299902 23 1 0 -4.978504 -2.508844 0.115557 24 1 0 -5.527082 -2.108334 -1.557915 25 6 0 -2.654887 -1.746878 1.270008 26 1 0 -3.369548 -1.617028 2.087275 27 1 0 -2.817660 -2.761460 0.893453 28 6 0 -1.223633 -1.666438 1.835671 29 1 0 -1.088647 -0.726644 2.375934 30 1 0 -1.129884 -2.466253 2.580832 31 6 0 0.740172 -0.802127 0.612934 32 1 0 0.600061 0.088775 1.228398 33 6 0 -0.126433 -1.811437 0.805953 34 6 0 -0.072165 -3.132439 0.091212 35 1 0 -0.965860 -3.300593 -0.522231 36 1 0 0.790987 -3.223175 -0.566884 37 1 0 -0.031982 -3.957493 0.810617 38 6 0 1.937102 -0.737066 -0.285212 39 1 0 1.828704 0.116464 -0.967391 40 7 0 -5.369095 4.469560 0.378176 41 1 0 -4.291231 2.500731 -0.327612 42 1 0 2.017243 -1.628619 -0.911402 43 6 0 3.231736 -0.536540 0.528596 44 1 0 3.090295 0.302669 1.217511 45 1 0 3.391166 -1.427551 1.149497 46 6 0 4.458714 -0.287420 -0.313443 47 6 0 4.906104 -1.436902 -1.170455 48 1 0 5.870970 -1.265980 -1.648400 49 1 0 4.993630 -2.346392 -0.564504 50 1 0 4.179412 -1.651530 -1.962918 51 6 0 5.075381 0.902923 -0.240214 52 1 0 4.674514 1.648822 0.443626 53 6 0 6.288786 1.335074 -0.981636 54 1 0 6.129711 2.292215 -1.480221 55 1 0 6.630708 0.610629 -1.717424 56 17 0 7.676207 1.613267 0.150460 57 1 0 -6.348407 4.508992 0.113508 58 1 0 -5.322320 4.771044 1.344805 59 1 0 -4.896473 5.183524 -0.165404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625606 0.0752130 0.0686861 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1609197594 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 0.000072 0.000103 Rot= 1.000000 -0.000009 0.000008 -0.000020 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96677927 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10672733D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73786359D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093684 0.000098915 -0.000401809 2 6 0.000216138 0.000191132 0.000778178 3 6 -0.000377242 -0.000908254 -0.000601916 4 6 -0.000209379 0.000273339 0.000091048 5 6 -0.000280990 -0.000454942 0.000605114 6 6 -0.000222786 0.000632658 0.000210391 7 1 -0.000172632 0.000002693 0.000007962 8 1 0.000293976 0.000055675 -0.000049071 9 1 -0.000063480 -0.000086724 -0.000138321 10 1 0.000251374 0.000515624 -0.000646677 11 1 0.000135894 -0.000094282 0.000073080 12 1 -0.000470274 -0.000055526 0.000035507 13 6 -0.000426696 0.000582628 0.000202048 14 1 0.000061835 0.000071699 -0.000060831 15 1 0.000378241 -0.000434186 -0.000062752 16 1 -0.000044077 -0.000070278 0.000102640 17 6 -0.000190737 0.000186165 0.000049730 18 1 0.000011667 -0.000042342 0.000044180 19 1 0.000126760 -0.000162728 -0.000024886 20 1 -0.000074540 -0.000068594 -0.000099897 21 6 0.000059093 0.000506254 -0.000318654 22 1 0.000062493 0.000085520 0.000124327 23 1 -0.000057656 -0.000034169 -0.000012332 24 1 0.000322728 -0.000005130 0.000303736 25 6 0.000050262 -0.000285189 -0.000267496 26 1 -0.000089673 0.000083937 0.000112624 27 1 0.000076553 0.000175598 0.000021965 28 6 -0.000023446 -0.000006781 -0.000026005 29 1 0.000029149 -0.000000979 0.000006907 30 1 -0.000029648 0.000018635 -0.000005027 31 6 0.000015997 0.000138687 0.000108460 32 1 -0.000015032 -0.000115627 -0.000084050 33 6 0.000040682 -0.000001112 0.000045105 34 6 0.000174621 0.000168940 0.000153416 35 1 -0.000210134 -0.000033660 -0.000189485 36 1 0.000088795 0.000024748 -0.000036031 37 1 -0.000023152 -0.000086191 0.000139313 38 6 -0.000023217 0.000047855 0.000037716 39 1 0.000002814 0.000008695 -0.000000593 40 7 -0.000869045 -0.000617475 -0.000573830 41 1 0.000618153 -0.000691601 -0.000179733 42 1 -0.000008246 -0.000002821 0.000007632 43 6 0.000005526 -0.000018237 -0.000010173 44 1 -0.000003778 -0.000001046 0.000002273 45 1 0.000004315 -0.000018516 0.000012307 46 6 -0.000030801 0.000019242 0.000025815 47 6 0.000221623 -0.000467674 -0.000113552 48 1 -0.000409692 -0.000202817 0.000211706 49 1 -0.000100247 0.000502132 -0.000431386 50 1 0.000388780 0.000111874 0.000348802 51 6 -0.000061655 0.000080100 0.000047742 52 1 0.000025056 -0.000082306 -0.000092679 53 6 -0.000009610 0.000062919 -0.000025557 54 1 0.000011968 -0.000008012 -0.000002064 55 1 -0.000013965 0.000018115 0.000016753 56 17 -0.000029857 -0.000155889 -0.000135311 57 1 0.000457716 -0.000028203 0.000090944 58 1 0.000045889 0.000228372 0.000916474 59 1 0.000269903 0.000349139 -0.000343778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916474 RMS 0.000259346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 211 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14821 NET REACTION COORDINATE UP TO THIS POINT = 33.79009 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730172 0.656208 0.599369 2 6 0 -2.908810 -0.733736 0.144575 3 6 0 -3.694733 -1.164363 -0.984849 4 6 0 -3.621504 -0.369648 -2.211805 5 6 0 -4.340705 0.985957 -1.856199 6 6 0 -3.732087 1.594083 -0.609499 7 1 0 -1.958995 -0.313891 -0.208238 8 1 0 -2.584819 -0.132616 -2.466245 9 1 0 -4.119218 -0.848979 -3.056565 10 1 0 -4.219209 1.637964 -2.725259 11 1 0 -5.412976 0.807459 -1.739894 12 1 0 -2.703862 1.911038 -0.819707 13 6 0 -2.920757 1.273220 1.738259 14 1 0 -1.886225 1.467063 1.446809 15 1 0 -3.383798 2.229555 1.996950 16 1 0 -2.928369 0.652313 2.635569 17 6 0 -5.144928 0.352140 1.089715 18 1 0 -5.149473 -0.373199 1.906716 19 1 0 -5.580318 1.276843 1.476395 20 1 0 -5.813161 -0.016359 0.308266 21 6 0 -4.664536 -2.263623 -0.903196 22 1 0 -4.140353 -3.150214 -1.300630 23 1 0 -4.976879 -2.506354 0.111753 24 1 0 -5.521256 -2.105825 -1.562250 25 6 0 -2.654851 -1.745878 1.270070 26 1 0 -3.369905 -1.616395 2.087392 27 1 0 -2.816561 -2.759473 0.892169 28 6 0 -1.224050 -1.664993 1.836771 29 1 0 -1.089681 -0.725129 2.377003 30 1 0 -1.131237 -2.464477 2.582347 31 6 0 0.739726 -0.800022 0.614298 32 1 0 0.597992 0.091204 1.228199 33 6 0 -0.125862 -1.809962 0.808244 34 6 0 -0.070160 -3.131715 0.095253 35 1 0 -0.965444 -3.302233 -0.515867 36 1 0 0.791819 -3.221990 -0.564442 37 1 0 -0.027446 -3.955601 0.815978 38 6 0 1.936420 -0.734903 -0.284283 39 1 0 1.828414 0.119975 -0.964794 40 7 0 -5.374640 4.466006 0.382562 41 1 0 -4.291283 2.498981 -0.327783 42 1 0 2.014974 -1.625552 -0.912128 43 6 0 3.232159 -0.537265 0.528873 44 1 0 3.091867 0.301050 1.219196 45 1 0 3.391047 -1.429414 1.148326 46 6 0 4.459073 -0.287936 -0.313266 47 6 0 4.909894 -1.438571 -1.166805 48 1 0 5.873486 -1.266676 -1.645046 49 1 0 5.000506 -2.344988 -0.558491 50 1 0 4.184647 -1.658441 -1.957789 51 6 0 5.073542 0.903597 -0.242149 52 1 0 4.670847 1.649733 0.439906 53 6 0 6.286499 1.336638 -0.983692 54 1 0 6.127706 2.295668 -1.478734 55 1 0 6.626333 0.614289 -1.722575 56 17 0 7.676291 1.609302 0.147343 57 1 0 -6.352412 4.503696 0.115038 58 1 0 -5.331413 4.761879 1.353091 59 1 0 -4.901361 5.184932 -0.156113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627925 0.0752052 0.0686954 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2272590054 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000015 0.000090 0.000174 Rot= 1.000000 -0.000033 0.000014 -0.000023 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96679409 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10384131D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73533135D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090889 0.000023556 0.000090878 2 6 -0.000337778 -0.000007845 -0.000577554 3 6 0.000678528 0.000832322 0.000520365 4 6 0.000285569 -0.000096604 0.000005289 5 6 0.000270601 0.000284410 -0.000303924 6 6 -0.000009724 -0.000388013 -0.000147789 7 1 0.000104824 -0.000001862 0.000006015 8 1 -0.000191035 -0.000041370 0.000027511 9 1 0.000032367 0.000045605 0.000054077 10 1 -0.000169838 -0.000291564 0.000354568 11 1 -0.000082269 0.000055044 -0.000038476 12 1 0.000221008 0.000031876 0.000006203 13 6 -0.000088715 -0.000337787 -0.000121604 14 1 0.000037068 -0.000072051 0.000007762 15 1 -0.000182117 0.000324386 -0.000021909 16 1 0.000102146 -0.000022394 0.000040401 17 6 0.000172290 -0.000101189 -0.000034432 18 1 0.000026567 -0.000053468 0.000037755 19 1 -0.000078162 0.000110639 0.000006846 20 1 -0.000059513 0.000035780 -0.000041811 21 6 -0.000172476 -0.000553467 0.000015080 22 1 -0.000067564 0.000059804 0.000021315 23 1 0.000033261 0.000064241 -0.000059727 24 1 -0.000121738 -0.000085315 -0.000141078 25 6 -0.000007068 0.000169954 0.000084151 26 1 -0.000007192 -0.000052663 -0.000011449 27 1 -0.000028283 -0.000192179 -0.000012396 28 6 -0.000005038 0.000005420 0.000058536 29 1 0.000000790 0.000040931 0.000010317 30 1 0.000020473 -0.000014126 0.000000337 31 6 0.000043947 -0.000042964 -0.000059671 32 1 0.000018314 0.000106450 0.000068003 33 6 0.000021390 -0.000045930 0.000012786 34 6 -0.000057000 0.000071124 0.000083094 35 1 0.000017627 -0.000030806 -0.000115041 36 1 0.000066688 0.000019114 -0.000035286 37 1 0.000003703 -0.000064572 0.000089155 38 6 0.000042454 -0.000002888 0.000034896 39 1 0.000026518 0.000000582 -0.000010904 40 7 0.000422712 0.000362495 0.000608123 41 1 -0.000227588 0.000362749 0.000095322 42 1 0.000006098 0.000046911 0.000029588 43 6 -0.000080744 -0.000011554 0.000024370 44 1 0.000008228 -0.000027496 -0.000014988 45 1 -0.000018072 0.000009854 -0.000002070 46 6 -0.000046349 -0.000022170 0.000039092 47 6 0.000097479 -0.000074700 0.000155703 48 1 0.000097692 -0.000037777 -0.000022178 49 1 -0.000060888 -0.000014926 -0.000040048 50 1 -0.000086666 0.000035095 -0.000095256 51 6 0.000001472 0.000059884 -0.000030680 52 1 -0.000018523 0.000060270 0.000040776 53 6 0.000017595 0.000045531 -0.000044850 54 1 0.000040133 -0.000022612 0.000007528 55 1 0.000000631 0.000030701 0.000053121 56 17 -0.000101136 -0.000161536 -0.000193734 57 1 -0.000206525 0.000076016 -0.000053187 58 1 -0.000055559 -0.000152458 -0.000764253 59 1 -0.000259724 -0.000346458 0.000305333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832322 RMS 0.000179092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 212 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15057 NET REACTION COORDINATE UP TO THIS POINT = 33.94065 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732258 0.656804 0.599160 2 6 0 -2.907928 -0.732776 0.144169 3 6 0 -3.691591 -1.161679 -0.984361 4 6 0 -3.616650 -0.367618 -2.211213 5 6 0 -4.338067 0.987137 -1.857333 6 6 0 -3.732590 1.595235 -0.609508 7 1 0 -1.957384 -0.311238 -0.205761 8 1 0 -2.580352 -0.129215 -2.463527 9 1 0 -4.111474 -0.847284 -3.057247 10 1 0 -4.217459 1.638371 -2.725192 11 1 0 -5.411036 0.808148 -1.743564 12 1 0 -2.703043 1.913011 -0.816497 13 6 0 -2.924939 1.273473 1.739014 14 1 0 -1.889593 1.466618 1.449809 15 1 0 -3.389505 2.231107 1.994877 16 1 0 -2.933917 0.653800 2.637116 17 6 0 -5.146981 0.350019 1.086559 18 1 0 -5.152633 -0.378243 1.901149 19 1 0 -5.584968 1.273570 1.474815 20 1 0 -5.813611 -0.016092 0.301981 21 6 0 -4.660874 -2.265443 -0.907264 22 1 0 -4.134218 -3.150188 -1.304884 23 1 0 -4.974915 -2.508428 0.106783 24 1 0 -5.516449 -2.108705 -1.569187 25 6 0 -2.654787 -1.744548 1.270587 26 1 0 -3.370403 -1.615386 2.087369 27 1 0 -2.816241 -2.759159 0.893526 28 6 0 -1.224121 -1.662394 1.837692 29 1 0 -1.090285 -0.721202 2.376035 30 1 0 -1.130852 -2.460373 2.584826 31 6 0 0.739568 -0.798688 0.613688 32 1 0 0.597745 0.093938 1.226138 33 6 0 -0.125712 -1.808690 0.809294 34 6 0 -0.068352 -3.131925 0.099334 35 1 0 -0.963256 -3.306770 -0.510917 36 1 0 0.793459 -3.221285 -0.560787 37 1 0 -0.022441 -3.953786 0.822805 38 6 0 1.936740 -0.734184 -0.284296 39 1 0 1.829551 0.121131 -0.964382 40 7 0 -5.378239 4.463359 0.387920 41 1 0 -4.293985 2.500636 -0.327994 42 1 0 2.015763 -1.624423 -0.912532 43 6 0 3.232020 -0.537091 0.529722 44 1 0 3.091640 0.301383 1.219807 45 1 0 3.390261 -1.429234 1.149352 46 6 0 4.459502 -0.288533 -0.311692 47 6 0 4.910885 -1.440273 -1.163864 48 1 0 5.887752 -1.281735 -1.619548 49 1 0 4.972546 -2.352595 -0.561465 50 1 0 4.199314 -1.641143 -1.972188 51 6 0 5.072054 0.904154 -0.243649 52 1 0 4.667801 1.651926 0.435777 53 6 0 6.284967 1.336123 -0.985757 54 1 0 6.127037 2.295386 -1.480560 55 1 0 6.623261 0.613511 -1.725079 56 17 0 7.675625 1.606912 0.144769 57 1 0 -6.356645 4.498593 0.120297 58 1 0 -5.336717 4.760954 1.355897 59 1 0 -4.907718 5.182340 -0.150724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629470 0.0752122 0.0687086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3095452123 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000034 0.000031 0.000064 Rot= 1.000000 -0.000011 0.000017 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96680413 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10335012D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73783404D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007657 0.000050234 -0.000157114 2 6 0.000317694 0.000176060 0.000680181 3 6 -0.000555714 -0.001196524 -0.000751715 4 6 -0.000074170 0.000214256 -0.000071332 5 6 -0.000317649 -0.000297070 0.000231732 6 6 0.000038064 0.000471396 0.000224523 7 1 -0.000177608 -0.000042397 -0.000015599 8 1 0.000177062 0.000037901 -0.000020138 9 1 -0.000073176 -0.000043169 0.000028220 10 1 0.000148686 0.000334731 -0.000406711 11 1 0.000232881 -0.000026300 0.000068783 12 1 -0.000351314 -0.000062251 0.000008662 13 6 -0.000258168 0.000395259 0.000120290 14 1 -0.000032208 0.000019347 -0.000028774 15 1 0.000221733 -0.000290400 -0.000049840 16 1 -0.000018642 -0.000039414 0.000049508 17 6 -0.000400997 0.000096672 -0.000153409 18 1 0.000024794 0.000061736 -0.000035417 19 1 0.000177767 -0.000215519 -0.000046198 20 1 0.000116723 0.000036723 0.000203236 21 6 0.000429402 0.000797985 -0.000286322 22 1 0.000069028 0.000045869 0.000118730 23 1 -0.000120293 -0.000096510 0.000045129 24 1 0.000217480 0.000007689 0.000249714 25 6 0.000002951 -0.000203466 -0.000083874 26 1 -0.000015835 0.000043143 0.000024604 27 1 0.000064603 0.000201389 0.000023302 28 6 0.000003044 0.000084798 -0.000015255 29 1 0.000000354 -0.000046236 -0.000012081 30 1 -0.000002706 -0.000010613 -0.000016961 31 6 -0.000017118 0.000102246 0.000067736 32 1 -0.000007254 -0.000094036 -0.000028684 33 6 -0.000011852 0.000064004 0.000079450 34 6 0.000146000 -0.000108021 0.000244782 35 1 -0.000069283 0.000010424 -0.000065116 36 1 0.000055204 -0.000037030 -0.000008986 37 1 -0.000030809 0.000089297 -0.000139467 38 6 0.000062567 0.000037865 0.000029911 39 1 0.000023814 -0.000014261 -0.000024228 40 7 -0.000727319 -0.000669316 -0.000523469 41 1 0.000284743 -0.000373493 -0.000086868 42 1 -0.000006037 -0.000026772 -0.000004060 43 6 -0.000077824 0.000014697 0.000052197 44 1 0.000000668 -0.000012013 -0.000011925 45 1 -0.000032459 0.000031377 -0.000001143 46 6 0.000005518 -0.000000375 0.000022480 47 6 -0.000018335 0.000055370 0.000067257 48 1 0.000051905 0.000108394 0.000011539 49 1 -0.000014100 -0.000142648 0.000067407 50 1 -0.000085006 -0.000053830 -0.000155337 51 6 -0.000001144 0.000062468 0.000018454 52 1 0.000017394 0.000004960 0.000052804 53 6 0.000016394 0.000005457 -0.000039236 54 1 0.000027611 -0.000018794 0.000002334 55 1 0.000026249 -0.000005823 0.000048006 56 17 -0.000080743 -0.000143195 -0.000211818 57 1 0.000245527 -0.000012809 -0.000012603 58 1 0.000085362 0.000238428 0.001011024 59 1 0.000294195 0.000382110 -0.000388317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196524 RMS 0.000229361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 213 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16003 NET REACTION COORDINATE UP TO THIS POINT = 34.10069 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733205 0.656006 0.599297 2 6 0 -2.907690 -0.731848 0.144886 3 6 0 -3.690392 -1.163508 -0.986999 4 6 0 -3.615015 -0.367553 -2.212870 5 6 0 -4.337468 0.986706 -1.858159 6 6 0 -3.733245 1.595192 -0.609029 7 1 0 -1.958087 -0.310212 -0.205701 8 1 0 -2.578166 -0.128446 -2.463937 9 1 0 -4.109796 -0.847008 -3.058780 10 1 0 -4.214818 1.639448 -2.726280 11 1 0 -5.409460 0.806431 -1.744799 12 1 0 -2.705019 1.913627 -0.816462 13 6 0 -2.926732 1.273118 1.740131 14 1 0 -1.891233 1.466172 1.451282 15 1 0 -3.390205 2.230081 1.996494 16 1 0 -2.936809 0.652620 2.637564 17 6 0 -5.148105 0.349309 1.086539 18 1 0 -5.153360 -0.381464 1.898580 19 1 0 -5.582760 1.271480 1.479160 20 1 0 -5.816307 -0.013454 0.303563 21 6 0 -4.659578 -2.262450 -0.907552 22 1 0 -4.133968 -3.148900 -1.303549 23 1 0 -4.975264 -2.505936 0.106545 24 1 0 -5.514936 -2.105050 -1.568578 25 6 0 -2.654048 -1.743909 1.270643 26 1 0 -3.369546 -1.615317 2.087555 27 1 0 -2.814340 -2.757500 0.892495 28 6 0 -1.223542 -1.661437 1.837765 29 1 0 -1.089870 -0.720155 2.375509 30 1 0 -1.130511 -2.458993 2.585317 31 6 0 0.739753 -0.798263 0.613299 32 1 0 0.597160 0.094820 1.224325 33 6 0 -0.124842 -1.808431 0.810178 34 6 0 -0.067034 -3.132080 0.100730 35 1 0 -0.959091 -3.302934 -0.514475 36 1 0 0.798008 -3.225043 -0.554655 37 1 0 -0.028688 -3.954446 0.822494 38 6 0 1.937549 -0.735367 -0.284112 39 1 0 1.830698 0.117223 -0.967698 40 7 0 -5.380734 4.462612 0.388854 41 1 0 -4.295368 2.499293 -0.328039 42 1 0 2.018385 -1.628032 -0.909066 43 6 0 3.231236 -0.534480 0.530982 44 1 0 3.089365 0.306335 1.217943 45 1 0 3.389212 -1.424345 1.153882 46 6 0 4.459099 -0.287945 -0.310137 47 6 0 4.908171 -1.439158 -1.164513 48 1 0 5.902180 -1.295485 -1.589093 49 1 0 4.931468 -2.361721 -0.572817 50 1 0 4.215569 -1.612234 -1.997015 51 6 0 5.072818 0.904198 -0.242623 52 1 0 4.670569 1.652709 0.437500 53 6 0 6.285663 1.333451 -0.986347 54 1 0 6.128539 2.290983 -1.484677 55 1 0 6.623517 0.607875 -1.722994 56 17 0 7.676014 1.606282 0.143494 57 1 0 -6.359262 4.496732 0.122507 58 1 0 -5.337321 4.756296 1.360627 59 1 0 -4.912130 5.185609 -0.148921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630307 0.0752056 0.0687124 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3430210134 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 0.000019 0.000059 Rot= 1.000000 -0.000024 0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96680239 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10300715D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73442837D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180812 0.000067196 -0.000249525 2 6 -0.000615365 -0.000188851 -0.000697645 3 6 0.000941539 0.001440377 0.001033369 4 6 0.000291450 -0.000034601 0.000173779 5 6 0.000462089 0.000283737 -0.000035425 6 6 -0.000420248 -0.000336119 -0.000127585 7 1 0.000179070 0.000064254 -0.000008462 8 1 -0.000103098 -0.000047629 -0.000047521 9 1 -0.000047126 -0.000020661 -0.000202629 10 1 -0.000134663 -0.000228550 0.000261574 11 1 -0.000271248 0.000004417 -0.000025733 12 1 0.000252590 0.000095883 0.000055536 13 6 -0.000050851 -0.000176555 -0.000180829 14 1 -0.000029769 -0.000035299 0.000026916 15 1 -0.000109446 0.000201921 0.000015171 16 1 0.000074200 -0.000040758 0.000123773 17 6 0.000447673 -0.000078170 0.000307770 18 1 0.000042343 -0.000043517 0.000136834 19 1 -0.000192614 0.000268692 0.000091447 20 1 -0.000314870 -0.000150558 -0.000530918 21 6 -0.000571843 -0.000980626 0.000123321 22 1 -0.000111341 0.000050346 0.000012556 23 1 0.000202866 0.000159765 -0.000212783 24 1 -0.000061863 -0.000112118 -0.000176903 25 6 0.000095885 0.000171164 -0.000060182 26 1 -0.000056568 -0.000016324 0.000022390 27 1 -0.000063255 -0.000288046 -0.000029490 28 6 -0.000016365 -0.000022631 0.000039263 29 1 0.000016744 0.000086458 0.000068561 30 1 -0.000000522 -0.000027859 0.000017541 31 6 0.000082564 -0.000037514 -0.000112288 32 1 0.000007603 0.000105103 0.000054224 33 6 0.000094170 -0.000109050 -0.000041022 34 6 0.000041839 0.000293646 -0.000124483 35 1 -0.000165288 -0.000049512 -0.000223826 36 1 0.000048535 0.000085058 -0.000021509 37 1 0.000007167 -0.000299956 0.000417245 38 6 -0.000008485 -0.000097760 0.000002334 39 1 -0.000018835 0.000000300 0.000018503 40 7 0.000279558 0.000643819 0.000783826 41 1 0.000030686 0.000054871 0.000004742 42 1 -0.000007823 0.000087066 0.000057582 43 6 -0.000043399 0.000102282 0.000048850 44 1 0.000003915 -0.000019052 -0.000015214 45 1 0.000003309 0.000006542 0.000000573 46 6 -0.000078633 0.000099610 0.000149529 47 6 -0.000009350 -0.000509989 -0.000159144 48 1 -0.000443582 -0.000123416 0.000146393 49 1 0.000050888 0.000615919 -0.000471276 50 1 0.000379724 -0.000017663 0.000393154 51 6 -0.000000299 0.000054218 0.000090971 52 1 0.000042683 -0.000087722 -0.000083240 53 6 0.000033708 -0.000115964 -0.000008506 54 1 0.000004966 0.000010712 0.000009526 55 1 -0.000013912 0.000013220 -0.000003862 56 17 0.000048621 -0.000059891 -0.000146057 57 1 -0.000009076 0.000042506 0.000098379 58 1 -0.000109292 -0.000257677 -0.001244581 59 1 -0.000268171 -0.000495047 0.000455005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440377 RMS 0.000282299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 214 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15535 NET REACTION COORDINATE UP TO THIS POINT = 34.25604 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.733453 0.657246 0.597927 2 6 0 -2.906636 -0.731005 0.144330 3 6 0 -3.687260 -1.160655 -0.986287 4 6 0 -3.610982 -0.365695 -2.212599 5 6 0 -4.335366 0.987745 -1.859176 6 6 0 -3.733542 1.596242 -0.610011 7 1 0 -1.956286 -0.307866 -0.203907 8 1 0 -2.574538 -0.125883 -2.462944 9 1 0 -4.103828 -0.845701 -3.059862 10 1 0 -4.212967 1.640155 -2.726767 11 1 0 -5.408096 0.806862 -1.747833 12 1 0 -2.704656 1.916054 -0.815100 13 6 0 -2.929019 1.274158 1.739703 14 1 0 -1.893186 1.466391 1.452359 15 1 0 -3.392609 2.231854 1.994098 16 1 0 -2.939889 0.654485 2.638358 17 6 0 -5.148836 0.348238 1.082757 18 1 0 -5.154339 -0.381789 1.895728 19 1 0 -5.588075 1.270232 1.473477 20 1 0 -5.813838 -0.016591 0.295435 21 6 0 -4.655289 -2.265163 -0.910426 22 1 0 -4.127377 -3.150569 -1.304437 23 1 0 -4.970986 -2.506618 0.103247 24 1 0 -5.509532 -2.110050 -1.573867 25 6 0 -2.654269 -1.743157 1.270414 26 1 0 -3.370877 -1.614007 2.086551 27 1 0 -2.814897 -2.757754 0.892976 28 6 0 -1.224326 -1.660263 1.839013 29 1 0 -1.091013 -0.718440 2.376387 30 1 0 -1.131740 -2.457514 2.587077 31 6 0 0.738968 -0.797944 0.613702 32 1 0 0.596050 0.096185 1.223447 33 6 0 -0.125296 -1.808176 0.811764 34 6 0 -0.067633 -3.132662 0.103932 35 1 0 -0.957886 -3.302919 -0.514371 36 1 0 0.799530 -3.227403 -0.548174 37 1 0 -0.033012 -3.954036 0.828160 38 6 0 1.937079 -0.736176 -0.282953 39 1 0 1.829294 0.113592 -0.969965 40 7 0 -5.386693 4.458354 0.395097 41 1 0 -4.295837 2.499532 -0.328057 42 1 0 2.020318 -1.630935 -0.904236 43 6 0 3.229305 -0.530012 0.532666 44 1 0 3.085982 0.313956 1.215384 45 1 0 3.387493 -1.416761 1.159986 46 6 0 4.457367 -0.286416 -0.308650 47 6 0 4.904194 -1.437871 -1.164188 48 1 0 5.903354 -1.300569 -1.577061 49 1 0 4.914068 -2.362784 -0.577700 50 1 0 4.220179 -1.601299 -2.004706 51 6 0 5.074006 0.904212 -0.241575 52 1 0 4.674189 1.653838 0.438432 53 6 0 6.286776 1.330112 -0.987314 54 1 0 6.130298 2.286629 -1.487844 55 1 0 6.622883 0.602394 -1.722697 56 17 0 7.678178 1.604276 0.140575 57 1 0 -6.365158 4.488707 0.127876 58 1 0 -5.346286 4.755512 1.363326 59 1 0 -4.919197 5.179474 -0.143357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3632618 0.0751996 0.0687173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5204661236 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000120 -0.000004 0.000042 Rot= 1.000000 0.000006 0.000016 -0.000018 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96681559 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10372570D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73631798D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240468 -0.000060893 0.000132223 2 6 0.000280463 0.000176833 0.000385903 3 6 -0.000405705 -0.000968636 -0.000654773 4 6 -0.000200923 0.000077671 -0.000085002 5 6 -0.000134496 -0.000027877 -0.000216104 6 6 0.000380253 -0.000081183 0.000192656 7 1 -0.000092609 -0.000051072 0.000001270 8 1 0.000168602 0.000057969 -0.000006144 9 1 0.000001789 0.000026401 0.000122681 10 1 -0.000006730 0.000050481 -0.000071475 11 1 0.000132227 -0.000004970 0.000016609 12 1 -0.000086271 -0.000016948 -0.000031655 13 6 -0.000036990 -0.000126006 0.000205757 14 1 0.000124470 0.000054307 -0.000013348 15 1 -0.000055454 0.000062712 0.000043819 16 1 -0.000033363 0.000125143 -0.000217142 17 6 -0.000420009 0.000046071 -0.000376060 18 1 -0.000045593 -0.000017664 -0.000078495 19 1 0.000187233 -0.000225303 -0.000162272 20 1 0.000264836 0.000143650 0.000560910 21 6 0.000434848 0.000720635 -0.000206807 22 1 0.000130059 0.000021473 0.000009473 23 1 -0.000212013 -0.000126095 0.000194592 24 1 0.000065445 0.000004130 0.000078950 25 6 -0.000107320 -0.000107244 0.000077202 26 1 0.000052289 -0.000024117 -0.000047747 27 1 0.000066414 0.000208111 0.000041224 28 6 -0.000023366 0.000010857 0.000014906 29 1 -0.000003368 -0.000042325 -0.000019839 30 1 -0.000011018 0.000029841 -0.000021161 31 6 -0.000021690 0.000012679 0.000002943 32 1 0.000004387 -0.000008404 0.000012126 33 6 -0.000023107 -0.000014057 0.000032230 34 6 0.000005006 0.000019633 0.000252554 35 1 -0.000073828 -0.000034755 -0.000112122 36 1 0.000110427 0.000001274 -0.000065760 37 1 -0.000002937 -0.000009587 -0.000012798 38 6 -0.000018213 0.000011647 -0.000006440 39 1 -0.000005779 -0.000007485 0.000025238 40 7 -0.000521717 -0.000714085 -0.000388680 41 1 -0.000157154 0.000182137 -0.000004603 42 1 -0.000008784 -0.000020273 -0.000031404 43 6 0.000012616 0.000073109 0.000030993 44 1 0.000005943 -0.000006258 0.000011515 45 1 0.000015827 -0.000004479 -0.000014709 46 6 -0.000019798 0.000105578 0.000062462 47 6 0.000019522 -0.000077570 0.000040635 48 1 -0.000042435 -0.000066908 -0.000040156 49 1 0.000027431 0.000100024 -0.000074232 50 1 -0.000024660 -0.000014349 0.000072931 51 6 0.000008509 -0.000027238 -0.000014547 52 1 0.000002675 0.000009009 -0.000008319 53 6 0.000014076 -0.000061546 -0.000019553 54 1 -0.000002225 0.000004699 0.000003618 55 1 -0.000003725 0.000030546 0.000021970 56 17 0.000104186 -0.000069931 -0.000118403 57 1 0.000104941 0.000046846 -0.000090625 58 1 0.000094113 0.000229490 0.000935224 59 1 0.000223162 0.000374303 -0.000372238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968636 RMS 0.000194760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 215 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14868 NET REACTION COORDINATE UP TO THIS POINT = 34.40472 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.735549 0.656820 0.597827 2 6 0 -2.906370 -0.729209 0.145129 3 6 0 -3.683784 -1.160890 -0.989397 4 6 0 -3.605689 -0.363935 -2.214546 5 6 0 -4.332087 0.988605 -1.861568 6 6 0 -3.733407 1.596761 -0.609626 7 1 0 -1.955896 -0.305288 -0.201257 8 1 0 -2.568250 -0.122477 -2.461806 9 1 0 -4.096251 -0.843600 -3.062966 10 1 0 -4.209036 1.641928 -2.728389 11 1 0 -5.404283 0.806131 -1.751940 12 1 0 -2.704667 1.918276 -0.812335 13 6 0 -2.933821 1.274640 1.741467 14 1 0 -1.897529 1.471202 1.456279 15 1 0 -3.401681 2.230806 1.997149 16 1 0 -2.944439 0.653302 2.638105 17 6 0 -5.150950 0.346706 1.080508 18 1 0 -5.157151 -0.383732 1.893161 19 1 0 -5.589540 1.268473 1.470457 20 1 0 -5.815896 -0.018203 0.296174 21 6 0 -4.651172 -2.263022 -0.914920 22 1 0 -4.119862 -3.148570 -1.306224 23 1 0 -4.972791 -2.505335 0.097887 24 1 0 -5.503032 -2.109269 -1.581986 25 6 0 -2.654988 -1.741426 1.271349 26 1 0 -3.372175 -1.613237 2.086719 27 1 0 -2.813931 -2.755214 0.893122 28 6 0 -1.225367 -1.658238 1.840607 29 1 0 -1.092004 -0.715649 2.376621 30 1 0 -1.133732 -2.454175 2.590031 31 6 0 0.738612 -0.797910 0.614685 32 1 0 0.595499 0.097341 1.223076 33 6 0 -0.125633 -1.808035 0.814150 34 6 0 -0.067123 -3.134052 0.109108 35 1 0 -0.955304 -3.304795 -0.511915 36 1 0 0.802063 -3.231322 -0.540080 37 1 0 -0.035995 -3.954029 0.834853 38 6 0 1.937057 -0.737520 -0.281724 39 1 0 1.827950 0.109338 -0.972123 40 7 0 -5.393381 4.454285 0.400183 41 1 0 -4.299031 2.499836 -0.329556 42 1 0 2.021833 -1.634740 -0.899483 43 6 0 3.228691 -0.525925 0.533616 44 1 0 3.084089 0.321229 1.212229 45 1 0 3.387741 -1.409422 1.165387 46 6 0 4.456803 -0.284977 -0.308324 47 6 0 4.899674 -1.437959 -1.164189 48 1 0 5.898648 -1.305181 -1.578703 49 1 0 4.906311 -2.362869 -0.578453 50 1 0 4.213610 -1.598630 -2.003454 51 6 0 5.075797 0.904360 -0.242393 52 1 0 4.678058 1.655434 0.437161 53 6 0 6.288947 1.327091 -0.989157 54 1 0 6.133668 2.282362 -1.492431 55 1 0 6.624295 0.596952 -1.722339 56 17 0 7.680370 1.602720 0.138018 57 1 0 -6.371013 4.485124 0.129949 58 1 0 -5.355867 4.745226 1.372815 59 1 0 -4.925882 5.181018 -0.133194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633560 0.0751756 0.0687143 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4483472647 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000162 0.000024 0.000138 Rot= 1.000000 -0.000010 0.000009 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96682350 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10298428D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73492212D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225453 0.000021498 -0.000256811 2 6 -0.000192029 -0.000098952 -0.000397982 3 6 0.000386775 0.000862916 0.000555070 4 6 0.000398044 0.000019953 0.000038137 5 6 0.000265232 -0.000049021 0.000328325 6 6 -0.000421325 0.000332133 -0.000133199 7 1 0.000006020 -0.000034332 -0.000005907 8 1 -0.000220079 -0.000070545 -0.000001042 9 1 -0.000021088 -0.000023730 -0.000090916 10 1 0.000041090 0.000030658 -0.000044940 11 1 -0.000166649 -0.000028665 0.000030191 12 1 -0.000061413 -0.000024305 0.000018888 13 6 -0.000085228 0.000506497 -0.000127451 14 1 -0.000312520 -0.000067822 0.000021149 15 1 0.000223740 -0.000361968 -0.000072997 16 1 0.000014997 -0.000079736 0.000226548 17 6 0.000267709 0.000081383 0.000625357 18 1 0.000050517 0.000110659 0.000049459 19 1 -0.000100183 0.000102420 0.000112953 20 1 -0.000380389 -0.000235410 -0.000739990 21 6 -0.000408564 -0.000707852 0.000008508 22 1 -0.000228487 0.000200445 0.000149128 23 1 0.000273411 0.000121281 -0.000386459 24 1 0.000190891 -0.000093772 0.000027149 25 6 0.000163804 0.000153251 -0.000115705 26 1 -0.000064874 0.000014271 0.000069665 27 1 -0.000080034 -0.000263975 -0.000058050 28 6 0.000025878 0.000089700 0.000005104 29 1 -0.000001085 -0.000025671 -0.000022340 30 1 0.000029116 -0.000035982 0.000006116 31 6 -0.000063397 -0.000002217 0.000091161 32 1 -0.000012167 -0.000104612 -0.000077045 33 6 0.000023845 0.000053356 0.000095620 34 6 0.000044708 0.000070953 0.000165249 35 1 -0.000135853 -0.000009625 -0.000140732 36 1 0.000079240 0.000035198 -0.000017736 37 1 0.000022052 -0.000058078 0.000068555 38 6 -0.000025661 -0.000069232 0.000041841 39 1 0.000010022 -0.000003247 0.000015457 40 7 0.000089576 0.000515683 0.000701830 41 1 0.000276716 -0.000323931 -0.000036164 42 1 -0.000005036 0.000065510 0.000024973 43 6 -0.000039279 0.000106944 0.000046635 44 1 0.000010479 -0.000050406 -0.000010978 45 1 0.000001265 -0.000004915 -0.000050119 46 6 -0.000013044 -0.000058152 -0.000024114 47 6 -0.000141476 0.000110738 -0.000028654 48 1 0.000022896 0.000057950 -0.000018945 49 1 0.000048844 -0.000111974 0.000135812 50 1 -0.000008626 -0.000022311 -0.000032263 51 6 0.000047253 0.000032531 -0.000023470 52 1 -0.000033987 0.000013510 0.000012277 53 6 0.000029025 -0.000050763 -0.000035125 54 1 -0.000019891 0.000011991 0.000007994 55 1 0.000011863 -0.000011453 -0.000035531 56 17 0.000158312 -0.000055860 -0.000074223 57 1 0.000031077 0.000025292 0.000059913 58 1 -0.000034712 -0.000215232 -0.001056573 59 1 -0.000192772 -0.000392976 0.000376401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056573 RMS 0.000214428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 216 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15617 NET REACTION COORDINATE UP TO THIS POINT = 34.56089 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737364 0.657379 0.597061 2 6 0 -2.905511 -0.728180 0.144439 3 6 0 -3.680563 -1.158529 -0.990018 4 6 0 -3.600677 -0.361543 -2.214666 5 6 0 -4.330331 0.989180 -1.861985 6 6 0 -3.734974 1.597913 -0.609856 7 1 0 -1.955146 -0.302725 -0.200035 8 1 0 -2.563770 -0.118387 -2.460085 9 1 0 -4.088436 -0.841414 -3.064862 10 1 0 -4.205855 1.643272 -2.728580 11 1 0 -5.402949 0.804801 -1.755087 12 1 0 -2.706469 1.919851 -0.811221 13 6 0 -2.938761 1.275012 1.742763 14 1 0 -1.903335 1.471673 1.458506 15 1 0 -3.406118 2.229709 1.998159 16 1 0 -2.949946 0.653009 2.639775 17 6 0 -5.154301 0.345143 1.076369 18 1 0 -5.161343 -0.384114 1.889866 19 1 0 -5.596777 1.266188 1.464006 20 1 0 -5.814937 -0.022371 0.286105 21 6 0 -4.646795 -2.264035 -0.919370 22 1 0 -4.114119 -3.148254 -1.308608 23 1 0 -4.968536 -2.505623 0.092111 24 1 0 -5.496388 -2.111438 -1.588879 25 6 0 -2.654899 -1.740969 1.270181 26 1 0 -3.373175 -1.612770 2.085042 27 1 0 -2.814035 -2.755438 0.891899 28 6 0 -1.226296 -1.656716 1.841504 29 1 0 -1.094064 -0.713097 2.375937 30 1 0 -1.135564 -2.451314 2.592548 31 6 0 0.737751 -0.797095 0.616119 32 1 0 0.592186 0.099223 1.221601 33 6 0 -0.125282 -1.807740 0.817058 34 6 0 -0.065047 -3.135075 0.114889 35 1 0 -0.952004 -3.306645 -0.507679 36 1 0 0.805639 -3.233882 -0.531954 37 1 0 -0.035684 -3.953662 0.842142 38 6 0 1.936356 -0.737431 -0.279960 39 1 0 1.826488 0.107631 -0.972495 40 7 0 -5.398067 4.451924 0.406498 41 1 0 -4.299460 2.499474 -0.328700 42 1 0 2.021635 -1.636009 -0.895498 43 6 0 3.228229 -0.522932 0.534236 44 1 0 3.083871 0.325894 1.210808 45 1 0 3.388100 -1.404829 1.168039 46 6 0 4.456034 -0.284241 -0.309073 47 6 0 4.895934 -1.439466 -1.163150 48 1 0 5.887003 -1.302603 -1.593723 49 1 0 4.917894 -2.359731 -0.570926 50 1 0 4.199022 -1.611451 -1.990521 51 6 0 5.077072 0.904247 -0.244637 52 1 0 4.680275 1.656834 0.433849 53 6 0 6.291187 1.324440 -0.991486 54 1 0 6.137261 2.278775 -1.496973 55 1 0 6.626662 0.592444 -1.722746 56 17 0 7.682050 1.601434 0.136091 57 1 0 -6.375048 4.483395 0.133103 58 1 0 -5.364128 4.742933 1.377110 59 1 0 -4.928647 5.177312 -0.124392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634345 0.0751598 0.0687086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4964927970 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000105 -0.000045 0.000043 Rot= 1.000000 0.000011 0.000013 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96683407 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10323874D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73634291D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304595 0.000002175 0.000165617 2 6 0.000060049 0.000145254 0.000390327 3 6 -0.000225550 -0.000503486 -0.000488417 4 6 -0.000067265 0.000035776 -0.000124823 5 6 -0.000173696 0.000183930 -0.000451811 6 6 0.000335181 -0.000434062 0.000190436 7 1 0.000049295 0.000028090 -0.000009344 8 1 0.000125746 0.000034681 0.000011113 9 1 -0.000028469 0.000027828 0.000080948 10 1 -0.000109844 -0.000122335 0.000151175 11 1 0.000146200 0.000053164 -0.000012570 12 1 0.000194126 0.000052597 -0.000017276 13 6 -0.000068328 -0.000678788 0.000049328 14 1 0.000405397 0.000084633 -0.000029354 15 1 -0.000310079 0.000495451 0.000111965 16 1 0.000003989 0.000124596 -0.000194635 17 6 -0.000176587 -0.000314728 -0.000850752 18 1 -0.000036953 -0.000077375 -0.000029470 19 1 -0.000003939 0.000074774 -0.000038365 20 1 0.000367085 0.000255162 0.000765782 21 6 0.000362857 0.000620262 -0.000248449 22 1 0.000215226 -0.000218482 -0.000089844 23 1 -0.000262135 -0.000141275 0.000370309 24 1 -0.000095261 -0.000000232 0.000016328 25 6 -0.000182099 -0.000105739 0.000121478 26 1 0.000049783 -0.000024122 -0.000076441 27 1 0.000072913 0.000166142 0.000052030 28 6 -0.000037380 0.000025499 0.000079975 29 1 -0.000017588 -0.000015303 0.000009603 30 1 0.000020243 -0.000007451 -0.000028151 31 6 0.000031548 -0.000046492 -0.000080449 32 1 0.000030375 0.000124715 0.000095025 33 6 0.000006670 -0.000066883 0.000050933 34 6 0.000012116 0.000045340 0.000141535 35 1 -0.000100296 -0.000039273 -0.000157798 36 1 0.000092795 0.000047737 -0.000063774 37 1 0.000011369 -0.000089230 0.000115987 38 6 0.000006470 0.000003058 0.000011429 39 1 0.000002341 -0.000013438 0.000026654 40 7 -0.000759922 -0.000655231 -0.000296897 41 1 -0.000374232 0.000376067 0.000041986 42 1 -0.000002649 0.000035083 -0.000002220 43 6 -0.000002545 0.000092125 0.000026531 44 1 0.000005527 -0.000056453 -0.000019310 45 1 -0.000014742 -0.000001167 -0.000021569 46 6 -0.000000958 0.000062288 -0.000015754 47 6 -0.000202917 0.000226293 0.000156612 48 1 0.000314729 0.000127271 -0.000066918 49 1 0.000065043 -0.000287058 0.000227851 50 1 -0.000182308 -0.000049328 -0.000255444 51 6 -0.000000601 -0.000042417 -0.000061704 52 1 -0.000016682 -0.000012494 0.000016751 53 6 0.000005883 -0.000055572 -0.000038504 54 1 -0.000037546 0.000005873 0.000019871 55 1 0.000004712 -0.000013171 -0.000030973 56 17 0.000130157 -0.000072993 -0.000072927 57 1 0.000270122 -0.000015051 0.000021448 58 1 0.000068557 0.000179948 0.000719345 59 1 0.000328663 0.000423816 -0.000364427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850752 RMS 0.000218429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 217 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15697 NET REACTION COORDINATE UP TO THIS POINT = 34.71787 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738868 0.657300 0.597033 2 6 0 -2.906118 -0.726631 0.145736 3 6 0 -3.678845 -1.158161 -0.992025 4 6 0 -3.597606 -0.359816 -2.216055 5 6 0 -4.328632 0.990599 -1.863801 6 6 0 -3.734799 1.598581 -0.609453 7 1 0 -1.955036 -0.300540 -0.196978 8 1 0 -2.559827 -0.115438 -2.458749 9 1 0 -4.083616 -0.839286 -3.067258 10 1 0 -4.205158 1.645009 -2.729239 11 1 0 -5.400618 0.805624 -1.757200 12 1 0 -2.705466 1.922268 -0.808128 13 6 0 -2.942141 1.275487 1.743837 14 1 0 -1.905442 1.477216 1.462085 15 1 0 -3.415409 2.229672 2.000115 16 1 0 -2.952792 0.652492 2.639429 17 6 0 -5.154893 0.343580 1.074541 18 1 0 -5.162553 -0.384318 1.889547 19 1 0 -5.599298 1.265596 1.459191 20 1 0 -5.815531 -0.025806 0.288903 21 6 0 -4.643944 -2.263717 -0.923072 22 1 0 -4.107166 -3.148014 -1.310633 23 1 0 -4.970681 -2.506593 0.088101 24 1 0 -5.492264 -2.113185 -1.595271 25 6 0 -2.656106 -1.739891 1.271383 26 1 0 -3.374765 -1.612664 2.085667 27 1 0 -2.813664 -2.753654 0.892291 28 6 0 -1.227233 -1.655614 1.842918 29 1 0 -1.095262 -0.711894 2.377201 30 1 0 -1.136412 -2.450123 2.593930 31 6 0 0.737372 -0.796328 0.616939 32 1 0 0.592657 0.100734 1.222674 33 6 0 -0.125748 -1.807100 0.818486 34 6 0 -0.063615 -3.135541 0.118346 35 1 0 -0.951250 -3.312177 -0.501893 36 1 0 0.805998 -3.232087 -0.530136 37 1 0 -0.028980 -3.952291 0.848091 38 6 0 1.935734 -0.736368 -0.279570 39 1 0 1.825654 0.109455 -0.971037 40 7 0 -5.402083 4.449246 0.409532 41 1 0 -4.303476 2.500251 -0.329492 42 1 0 2.020123 -1.634090 -0.896109 43 6 0 3.228254 -0.523076 0.533726 44 1 0 3.084741 0.324955 1.211128 45 1 0 3.387897 -1.405662 1.166542 46 6 0 4.455813 -0.284326 -0.310123 47 6 0 4.896794 -1.440863 -1.161150 48 1 0 5.873960 -1.289662 -1.619358 49 1 0 4.952847 -2.353233 -0.556967 50 1 0 4.181664 -1.637618 -1.968254 51 6 0 5.076902 0.904185 -0.246461 52 1 0 4.679382 1.657185 0.431220 53 6 0 6.291470 1.324368 -0.992812 54 1 0 6.137720 2.279299 -1.497108 55 1 0 6.626870 0.593145 -1.724924 56 17 0 7.683053 1.599902 0.134675 57 1 0 -6.377453 4.482562 0.132856 58 1 0 -5.371074 4.734190 1.383952 59 1 0 -4.929427 5.178658 -0.115800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634578 0.0751431 0.0687043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3163080303 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 0.000034 0.000168 Rot= 1.000000 -0.000003 0.000002 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96683455 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10279787D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73579216D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325166 -0.000051212 -0.000269078 2 6 -0.000031299 -0.000085773 -0.000490926 3 6 0.000249183 0.000342794 0.000378126 4 6 0.000283483 0.000094178 0.000073407 5 6 0.000335417 -0.000176249 0.000527776 6 6 -0.000322180 0.000576823 -0.000027367 7 1 -0.000118965 -0.000108230 -0.000014794 8 1 -0.000195843 -0.000061014 -0.000007410 9 1 -0.000021504 -0.000036383 -0.000031663 10 1 0.000118785 0.000178487 -0.000258351 11 1 -0.000216060 -0.000075612 0.000047779 12 1 -0.000371448 -0.000076685 0.000002970 13 6 -0.000146151 0.001002932 0.000015608 14 1 -0.000601326 -0.000141277 0.000048220 15 1 0.000498587 -0.000735968 -0.000143745 16 1 0.000014901 -0.000056541 0.000168456 17 6 -0.000139084 0.000518605 0.000923798 18 1 0.000090257 0.000155133 0.000015678 19 1 0.000143319 -0.000252913 0.000051849 20 1 -0.000398073 -0.000315443 -0.000874084 21 6 -0.000041405 -0.000534570 0.000039843 22 1 -0.000304460 0.000379376 0.000226099 23 1 0.000296005 0.000133527 -0.000450120 24 1 0.000186664 -0.000043956 0.000039028 25 6 0.000189363 0.000150358 -0.000072308 26 1 -0.000032017 0.000000680 0.000057854 27 1 -0.000078813 -0.000201302 -0.000053013 28 6 -0.000020019 0.000050603 -0.000051510 29 1 0.000026183 0.000000544 0.000006024 30 1 -0.000007002 -0.000033020 0.000017552 31 6 -0.000101890 0.000166954 0.000208455 32 1 -0.000027326 -0.000233951 -0.000135181 33 6 0.000001928 0.000157218 0.000096877 34 6 0.000042403 -0.000037098 0.000382783 35 1 -0.000096648 0.000011273 -0.000074057 36 1 0.000131059 -0.000027439 -0.000101931 37 1 -0.000025151 0.000063430 -0.000130006 38 6 -0.000088432 0.000065235 0.000042299 39 1 -0.000011789 0.000012294 -0.000009793 40 7 0.000476307 0.000520882 0.000660373 41 1 0.000449702 -0.000507623 -0.000114182 42 1 -0.000015272 -0.000068793 -0.000048599 43 6 0.000039920 -0.000037708 -0.000009530 44 1 0.000002031 0.000056062 0.000057331 45 1 0.000018729 -0.000016649 0.000013486 46 6 -0.000022132 0.000057049 -0.000014722 47 6 -0.000017608 -0.000310402 -0.000036307 48 1 -0.000122901 -0.000032187 0.000108319 49 1 -0.000017118 0.000211503 -0.000216184 50 1 0.000241962 0.000019296 0.000167706 51 6 0.000002143 0.000012976 -0.000059241 52 1 0.000020905 -0.000019755 0.000010366 53 6 -0.000000785 -0.000019380 -0.000019996 54 1 -0.000011331 0.000037963 0.000002858 55 1 -0.000011038 0.000020935 0.000015310 56 17 0.000013962 -0.000113447 -0.000110860 57 1 -0.000236126 0.000076748 -0.000081524 58 1 -0.000027561 -0.000186772 -0.000869525 59 1 -0.000319604 -0.000476504 0.000369777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002932 RMS 0.000251390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 218 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15765 NET REACTION COORDINATE UP TO THIS POINT = 34.87552 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740315 0.657533 0.596470 2 6 0 -2.903890 -0.725362 0.143955 3 6 0 -3.675267 -1.156299 -0.993464 4 6 0 -3.594487 -0.357533 -2.216520 5 6 0 -4.328202 0.991062 -1.863547 6 6 0 -3.737138 1.599873 -0.609092 7 1 0 -1.953377 -0.298215 -0.197596 8 1 0 -2.557911 -0.111600 -2.459426 9 1 0 -4.079803 -0.837306 -3.067791 10 1 0 -4.203384 1.646382 -2.729286 11 1 0 -5.400494 0.803877 -1.758974 12 1 0 -2.709613 1.925254 -0.808244 13 6 0 -2.945755 1.275697 1.744391 14 1 0 -1.910743 1.477162 1.462233 15 1 0 -3.417022 2.227723 2.001672 16 1 0 -2.955450 0.651904 2.639839 17 6 0 -5.157658 0.342451 1.071940 18 1 0 -5.165255 -0.385447 1.886464 19 1 0 -5.602757 1.262815 1.457006 20 1 0 -5.815153 -0.028098 0.281236 21 6 0 -4.638956 -2.263222 -0.925749 22 1 0 -4.102797 -3.146671 -1.312081 23 1 0 -4.964529 -2.505589 0.084611 24 1 0 -5.486448 -2.113178 -1.598478 25 6 0 -2.655086 -1.738793 1.269856 26 1 0 -3.374947 -1.611526 2.083234 27 1 0 -2.813075 -2.753047 0.890792 28 6 0 -1.227597 -1.654750 1.844140 29 1 0 -1.096509 -0.711317 2.379064 30 1 0 -1.138330 -2.449767 2.594947 31 6 0 0.736654 -0.793999 0.619451 32 1 0 0.589696 0.102688 1.223833 33 6 0 -0.124851 -1.805723 0.821633 34 6 0 -0.061666 -3.134393 0.122052 35 1 0 -0.949545 -3.310558 -0.498185 36 1 0 0.807972 -3.231629 -0.527078 37 1 0 -0.027616 -3.951292 0.850673 38 6 0 1.934332 -0.733501 -0.278053 39 1 0 1.824634 0.114129 -0.967314 40 7 0 -5.408084 4.446160 0.413586 41 1 0 -4.306309 2.499031 -0.328144 42 1 0 2.016072 -1.630023 -0.897085 43 6 0 3.228664 -0.524282 0.533933 44 1 0 3.087380 0.322484 1.213629 45 1 0 3.387636 -1.408549 1.164497 46 6 0 4.455953 -0.285257 -0.310633 47 6 0 4.900695 -1.443246 -1.157791 48 1 0 5.870744 -1.283432 -1.628180 49 1 0 4.975484 -2.349782 -0.546732 50 1 0 4.179252 -1.656051 -1.954974 51 6 0 5.075570 0.904193 -0.248280 52 1 0 4.677138 1.657059 0.429212 53 6 0 6.289702 1.325948 -0.994452 54 1 0 6.135823 2.283081 -1.494579 55 1 0 6.623674 0.597482 -1.729909 56 17 0 7.683311 1.596287 0.132147 57 1 0 -6.383136 4.482061 0.133390 58 1 0 -5.379477 4.731481 1.386202 59 1 0 -4.932783 5.173275 -0.110343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636997 0.0751340 0.0687071 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4511785185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000043 0.000057 0.000071 Rot= 1.000000 -0.000013 0.000013 -0.000025 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96684505 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10017562D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73746662D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063230 0.000090316 -0.000081288 2 6 -0.000219323 -0.000002122 0.000365257 3 6 0.000093946 -0.000136240 0.000029669 4 6 -0.000134896 0.000085041 -0.000040042 5 6 -0.000090009 0.000230069 -0.000379793 6 6 -0.000177976 -0.000422365 0.000025456 7 1 0.000087078 0.000101074 0.000003991 8 1 0.000272746 0.000069727 -0.000041847 9 1 -0.000060284 -0.000031053 -0.000121349 10 1 -0.000127915 -0.000150036 0.000211892 11 1 0.000105757 0.000045526 -0.000033773 12 1 0.000360517 0.000113513 0.000047181 13 6 0.000024604 -0.000675435 0.000073457 14 1 0.000446148 0.000075405 -0.000075184 15 1 -0.000375846 0.000623510 0.000107145 16 1 -0.000013197 0.000004234 -0.000038924 17 6 0.000071664 -0.000484637 -0.000654686 18 1 -0.000010850 -0.000143680 0.000058244 19 1 -0.000160229 0.000292439 0.000038245 20 1 0.000168364 0.000201675 0.000465556 21 6 -0.000026357 0.000219479 -0.000170249 22 1 0.000204549 -0.000212144 -0.000108084 23 1 -0.000150889 -0.000059299 0.000247392 24 1 -0.000083229 -0.000011776 -0.000012640 25 6 -0.000075677 -0.000109284 -0.000057906 26 1 -0.000014910 0.000022022 -0.000010722 27 1 0.000062365 0.000111797 0.000027927 28 6 -0.000022560 -0.000029173 0.000084531 29 1 0.000005737 0.000032062 0.000027864 30 1 -0.000004802 0.000030981 -0.000011994 31 6 0.000082231 -0.000079540 -0.000135859 32 1 0.000032199 0.000198507 0.000127596 33 6 0.000028341 -0.000115811 -0.000029241 34 6 0.000111149 0.000142436 -0.000221969 35 1 -0.000029064 -0.000013490 -0.000083035 36 1 -0.000088355 0.000074519 0.000114307 37 1 0.000015826 -0.000171355 0.000223842 38 6 0.000012717 -0.000013808 0.000005169 39 1 -0.000002736 0.000017063 -0.000004989 40 7 -0.000668260 -0.000418575 -0.000450835 41 1 -0.000134141 0.000231501 0.000008802 42 1 0.000016133 0.000056631 0.000040245 43 6 0.000005501 0.000008864 -0.000007217 44 1 -0.000002521 -0.000020245 -0.000010982 45 1 0.000010877 -0.000026096 0.000022899 46 6 -0.000027900 0.000012181 0.000028051 47 6 0.000120599 -0.000225724 -0.000003123 48 1 -0.000180192 -0.000096368 0.000105613 49 1 -0.000067650 0.000239082 -0.000215900 50 1 0.000181650 0.000069710 0.000154229 51 6 -0.000060172 0.000033448 0.000028492 52 1 0.000020456 -0.000059510 -0.000060442 53 6 -0.000009438 0.000041475 -0.000016941 54 1 0.000015429 0.000000282 -0.000003883 55 1 -0.000002272 0.000005786 0.000013875 56 17 -0.000042697 -0.000135907 -0.000135269 57 1 0.000385441 -0.000020205 0.000128179 58 1 -0.000004718 0.000165297 0.000579583 59 1 0.000190271 0.000218225 -0.000176524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675435 RMS 0.000181853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 219 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15091 NET REACTION COORDINATE UP TO THIS POINT = 35.02643 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.742203 0.657972 0.596241 2 6 0 -2.904357 -0.723457 0.145721 3 6 0 -3.672218 -1.154926 -0.994637 4 6 0 -3.589045 -0.354856 -2.217607 5 6 0 -4.325624 0.992593 -1.865585 6 6 0 -3.737889 1.600776 -0.608829 7 1 0 -1.953492 -0.294092 -0.193533 8 1 0 -2.551141 -0.106918 -2.456676 9 1 0 -4.070811 -0.834688 -3.071453 10 1 0 -4.201493 1.648716 -2.729783 11 1 0 -5.397574 0.803819 -1.762733 12 1 0 -2.708892 1.928422 -0.803650 13 6 0 -2.950795 1.276752 1.746590 14 1 0 -1.914340 1.481571 1.467697 15 1 0 -3.426799 2.228998 2.003217 16 1 0 -2.962449 0.652113 2.641266 17 6 0 -5.159382 0.339635 1.068653 18 1 0 -5.167805 -0.389039 1.882872 19 1 0 -5.607915 1.260005 1.452841 20 1 0 -5.815711 -0.030782 0.278513 21 6 0 -4.634728 -2.263720 -0.930693 22 1 0 -4.094076 -3.146324 -1.315710 23 1 0 -4.964171 -2.506946 0.078969 24 1 0 -5.480392 -2.115468 -1.606491 25 6 0 -2.655459 -1.737386 1.270828 26 1 0 -3.376099 -1.611107 2.083656 27 1 0 -2.811516 -2.751170 0.890735 28 6 0 -1.228002 -1.652191 1.845834 29 1 0 -1.097559 -0.708019 2.379899 30 1 0 -1.138869 -2.446291 2.597524 31 6 0 0.736964 -0.792265 0.620598 32 1 0 0.591113 0.105332 1.225124 33 6 0 -0.124674 -1.803955 0.823561 34 6 0 -0.060270 -3.133269 0.125323 35 1 0 -0.945546 -3.309503 -0.498397 36 1 0 0.812023 -3.231083 -0.519160 37 1 0 -0.029195 -3.949316 0.855852 38 6 0 1.934427 -0.731810 -0.277249 39 1 0 1.825316 0.117542 -0.964425 40 7 0 -5.414146 4.442337 0.418141 41 1 0 -4.309347 2.499657 -0.328931 42 1 0 2.015129 -1.626733 -0.898293 43 6 0 3.229323 -0.525600 0.534520 44 1 0 3.089036 0.319951 1.215737 45 1 0 3.387635 -1.411121 1.163451 46 6 0 4.456567 -0.286261 -0.309957 47 6 0 4.904728 -1.445406 -1.153933 48 1 0 5.877283 -1.287414 -1.618512 49 1 0 4.975404 -2.350988 -0.542219 50 1 0 4.188123 -1.658383 -1.954583 51 6 0 5.073797 0.904553 -0.250109 52 1 0 4.673539 1.657980 0.425416 53 6 0 6.287477 1.326913 -0.996706 54 1 0 6.133984 2.285563 -1.493988 55 1 0 6.619500 0.600122 -1.734711 56 17 0 7.683041 1.592742 0.128712 57 1 0 -6.387864 4.476856 0.135997 58 1 0 -5.388976 4.724353 1.392979 59 1 0 -4.937925 5.172331 -0.102128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638704 0.0751245 0.0687140 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3726029120 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000005 0.000099 0.000176 Rot= 1.000000 -0.000026 0.000019 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96685684 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99450768D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73652379D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004970 -0.000048745 0.000011044 2 6 0.000130858 0.000114239 -0.000322458 3 6 0.000033701 -0.000035904 -0.000129124 4 6 0.000237728 0.000034663 0.000012390 5 6 0.000145454 -0.000165503 0.000285024 6 6 0.000265182 0.000311057 -0.000035407 7 1 -0.000111640 -0.000126970 0.000003933 8 1 -0.000271983 -0.000076393 0.000038903 9 1 0.000062128 0.000051062 0.000173337 10 1 0.000083354 0.000135928 -0.000204495 11 1 -0.000053142 -0.000029944 0.000023362 12 1 -0.000441009 -0.000142313 -0.000039585 13 6 -0.000250187 0.000608087 -0.000004719 14 1 -0.000322821 -0.000109853 0.000051160 15 1 0.000320971 -0.000519770 -0.000134174 16 1 0.000058302 0.000008782 0.000051151 17 6 -0.000270711 0.000439088 0.000389390 18 1 0.000049892 0.000074925 -0.000016897 19 1 0.000186222 -0.000315253 -0.000034539 20 1 -0.000096922 -0.000121480 -0.000271437 21 6 0.000251798 -0.000087627 -0.000061036 22 1 -0.000173022 0.000246248 0.000158929 23 1 0.000084100 -0.000001691 -0.000172090 24 1 0.000101517 -0.000001987 0.000039098 25 6 0.000059848 0.000090290 0.000060285 26 1 0.000015808 -0.000043425 0.000017094 27 1 -0.000039043 -0.000102271 -0.000005366 28 6 -0.000016516 0.000060420 -0.000025813 29 1 0.000004663 -0.000031767 -0.000030416 30 1 0.000008071 -0.000011390 -0.000001391 31 6 -0.000037050 0.000162515 0.000165277 32 1 -0.000016243 -0.000187278 -0.000112648 33 6 0.000010941 0.000131178 0.000086603 34 6 -0.000048329 0.000026863 0.000354875 35 1 -0.000075155 -0.000052875 -0.000099073 36 1 0.000178243 -0.000026644 -0.000168897 37 1 -0.000038359 0.000041702 -0.000072596 38 6 0.000003309 0.000080538 0.000059964 39 1 0.000005426 0.000012552 -0.000031280 40 7 0.000257514 0.000083617 0.000478740 41 1 0.000111408 -0.000133578 0.000000944 42 1 0.000002702 -0.000101878 -0.000059430 43 6 0.000017158 -0.000032952 -0.000002519 44 1 -0.000002198 0.000053102 0.000032969 45 1 0.000003512 -0.000021970 0.000025627 46 6 0.000044331 -0.000020872 0.000008498 47 6 0.000030439 0.000072414 0.000191404 48 1 0.000134616 0.000037221 -0.000065223 49 1 -0.000057438 -0.000106146 0.000063696 50 1 -0.000125183 0.000022788 -0.000132724 51 6 -0.000028599 -0.000005447 -0.000031488 52 1 0.000001570 0.000017849 0.000025354 53 6 -0.000031292 0.000025115 -0.000017792 54 1 0.000008009 -0.000005093 -0.000009513 55 1 0.000011741 -0.000009604 0.000028722 56 17 -0.000045408 -0.000134947 -0.000143990 57 1 -0.000241815 0.000074233 -0.000148210 58 1 0.000029775 -0.000061179 -0.000382440 59 1 -0.000151253 -0.000143725 0.000128994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608087 RMS 0.000150405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 220 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15660 NET REACTION COORDINATE UP TO THIS POINT = 35.18303 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.744199 0.657852 0.596032 2 6 0 -2.902860 -0.722346 0.144566 3 6 0 -3.668969 -1.154178 -0.996169 4 6 0 -3.585764 -0.353507 -2.217594 5 6 0 -4.323937 0.992861 -1.865776 6 6 0 -3.738871 1.601615 -0.608522 7 1 0 -1.952342 -0.292355 -0.193296 8 1 0 -2.549193 -0.104871 -2.456868 9 1 0 -4.066919 -0.833187 -3.070909 10 1 0 -4.197473 1.649494 -2.730517 11 1 0 -5.396208 0.802959 -1.765444 12 1 0 -2.712099 1.929620 -0.804141 13 6 0 -2.954830 1.276582 1.747103 14 1 0 -1.918877 1.479559 1.469079 15 1 0 -3.428322 2.227859 2.002445 16 1 0 -2.966743 0.652619 2.642222 17 6 0 -5.162212 0.338749 1.066691 18 1 0 -5.170582 -0.392191 1.878496 19 1 0 -5.609639 1.256820 1.453824 20 1 0 -5.817065 -0.030429 0.273483 21 6 0 -4.630195 -2.263348 -0.933310 22 1 0 -4.089513 -3.145172 -1.317016 23 1 0 -4.960675 -2.507111 0.075271 24 1 0 -5.474619 -2.115589 -1.610431 25 6 0 -2.654633 -1.735987 1.270526 26 1 0 -3.375513 -1.610243 2.083125 27 1 0 -2.810536 -2.750461 0.891120 28 6 0 -1.227772 -1.649450 1.846028 29 1 0 -1.097953 -0.704254 2.378273 30 1 0 -1.138447 -2.441970 2.599368 31 6 0 0.737203 -0.790895 0.620413 32 1 0 0.589624 0.107228 1.222325 33 6 0 -0.123999 -1.802487 0.824771 34 6 0 -0.059217 -3.133115 0.129021 35 1 0 -0.941863 -3.308540 -0.499329 36 1 0 0.816280 -3.234724 -0.511949 37 1 0 -0.034541 -3.948083 0.860686 38 6 0 1.935291 -0.732074 -0.276762 39 1 0 1.827107 0.116105 -0.965566 40 7 0 -5.418857 4.440057 0.422910 41 1 0 -4.311829 2.499083 -0.328339 42 1 0 2.016478 -1.628362 -0.896385 43 6 0 3.229412 -0.524657 0.535923 44 1 0 3.088504 0.322094 1.215697 45 1 0 3.387285 -1.409227 1.166322 46 6 0 4.457081 -0.286633 -0.308052 47 6 0 4.904251 -1.446307 -1.152109 48 1 0 5.891957 -1.303530 -1.590236 49 1 0 4.940407 -2.359519 -0.548662 50 1 0 4.203711 -1.635658 -1.973347 51 6 0 5.073315 0.904733 -0.250753 52 1 0 4.672914 1.659600 0.423212 53 6 0 6.286844 1.325103 -0.998490 54 1 0 6.134185 2.283001 -1.497429 55 1 0 6.617667 0.596602 -1.735386 56 17 0 7.682855 1.590852 0.126384 57 1 0 -6.393325 4.474208 0.140068 58 1 0 -5.393896 4.722356 1.396681 59 1 0 -4.944791 5.171179 -0.097138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3640681 0.0751231 0.0687221 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5495759623 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000077 -0.000001 0.000035 Rot= 1.000000 -0.000009 0.000014 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96686313 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97900165D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73704261D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012748 0.000066168 -0.000186795 2 6 -0.000241476 -0.000077684 0.000402889 3 6 0.000083150 -0.000004339 0.000261938 4 6 -0.000158911 0.000098050 -0.000073472 5 6 -0.000159207 0.000272434 -0.000451648 6 6 -0.000735947 -0.000338435 0.000117012 7 1 0.000083547 0.000104463 -0.000018756 8 1 0.000403570 0.000099454 -0.000033938 9 1 -0.000142190 -0.000110463 -0.000287589 10 1 -0.000140995 -0.000218640 0.000311421 11 1 0.000136025 0.000050900 -0.000031148 12 1 0.000692082 0.000234541 0.000076814 13 6 0.000189177 -0.000656008 -0.000015649 14 1 0.000368296 0.000084008 -0.000087718 15 1 -0.000414715 0.000694590 0.000169104 16 1 -0.000044471 -0.000054917 0.000049530 17 6 0.000217762 -0.000592493 -0.000605990 18 1 0.000011784 -0.000108732 0.000092284 19 1 -0.000244374 0.000416303 0.000087940 20 1 0.000098450 0.000174751 0.000302717 21 6 -0.000120785 0.000138121 -0.000167403 22 1 0.000194692 -0.000249274 -0.000099941 23 1 -0.000064782 -0.000016395 0.000196228 24 1 -0.000060580 -0.000007010 0.000000223 25 6 0.000006832 -0.000149874 -0.000152988 26 1 -0.000049862 0.000075636 0.000007738 27 1 0.000064499 0.000119961 0.000014944 28 6 0.000010107 0.000043400 0.000063196 29 1 -0.000002462 0.000015008 0.000015978 30 1 -0.000003959 -0.000019206 -0.000010669 31 6 0.000037092 -0.000180634 -0.000204154 32 1 0.000026611 0.000252038 0.000164799 33 6 0.000004246 -0.000095728 -0.000007846 34 6 0.000137102 -0.000052969 -0.000229080 35 1 0.000067860 0.000050267 0.000040018 36 1 -0.000221579 0.000059927 0.000223958 37 1 0.000045797 -0.000039025 0.000015451 38 6 0.000021685 -0.000070867 -0.000009806 39 1 -0.000012144 0.000000833 -0.000012967 40 7 -0.000638573 -0.000146738 -0.000516290 41 1 0.000037499 0.000049234 -0.000031874 42 1 0.000006277 0.000067473 0.000054963 43 6 -0.000017078 0.000054092 0.000040588 44 1 -0.000001698 -0.000001154 -0.000006726 45 1 -0.000003436 0.000000014 0.000020956 46 6 0.000009275 0.000011698 0.000033307 47 6 -0.000013805 -0.000015095 -0.000074225 48 1 -0.000164689 0.000060603 0.000083742 49 1 0.000014908 0.000001449 -0.000033512 50 1 0.000073932 -0.000031624 0.000033785 51 6 0.000011894 0.000038718 0.000041668 52 1 0.000024955 -0.000042186 -0.000004792 53 6 0.000007645 -0.000055399 -0.000013309 54 1 0.000007053 0.000008013 -0.000000255 55 1 0.000017233 -0.000010257 0.000013699 56 17 -0.000003899 -0.000086851 -0.000159287 57 1 0.000441707 -0.000049682 0.000179506 58 1 -0.000021970 0.000111874 0.000465050 59 1 0.000118097 0.000027659 -0.000053618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735947 RMS 0.000196185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 221 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16147 NET REACTION COORDINATE UP TO THIS POINT = 35.34450 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.745737 0.657798 0.595845 2 6 0 -2.903417 -0.721212 0.146023 3 6 0 -3.667166 -1.153316 -0.996712 4 6 0 -3.581547 -0.352016 -2.218832 5 6 0 -4.322383 0.993353 -1.867780 6 6 0 -3.739933 1.601696 -0.608482 7 1 0 -1.952872 -0.289637 -0.190677 8 1 0 -2.542957 -0.101539 -2.453488 9 1 0 -4.059076 -0.832289 -3.075159 10 1 0 -4.196953 1.650573 -2.730914 11 1 0 -5.394138 0.802033 -1.768441 12 1 0 -2.710212 1.931195 -0.799199 13 6 0 -2.958548 1.277623 1.748827 14 1 0 -1.921415 1.482055 1.473099 15 1 0 -3.435332 2.229876 2.003041 16 1 0 -2.973303 0.653065 2.643785 17 6 0 -5.163256 0.336062 1.064559 18 1 0 -5.171949 -0.395140 1.876452 19 1 0 -5.613656 1.254504 1.451003 20 1 0 -5.817465 -0.032681 0.271404 21 6 0 -4.627742 -2.263666 -0.936410 22 1 0 -4.084167 -3.145580 -1.318373 23 1 0 -4.960481 -2.507092 0.071920 24 1 0 -5.470792 -2.117105 -1.615552 25 6 0 -2.654906 -1.735537 1.270823 26 1 0 -3.376518 -1.609872 2.083122 27 1 0 -2.809334 -2.749448 0.890438 28 6 0 -1.228222 -1.648294 1.847095 29 1 0 -1.098907 -0.702533 2.378377 30 1 0 -1.139244 -2.440278 2.601065 31 6 0 0.737231 -0.791163 0.621132 32 1 0 0.590855 0.108421 1.222613 33 6 0 -0.124102 -1.802473 0.826457 34 6 0 -0.058850 -3.133070 0.130792 35 1 0 -0.936851 -3.304017 -0.504874 36 1 0 0.821334 -3.236950 -0.502187 37 1 0 -0.042367 -3.948739 0.861769 38 6 0 1.935942 -0.733981 -0.275196 39 1 0 1.826857 0.110647 -0.968317 40 7 0 -5.422649 4.437867 0.425787 41 1 0 -4.312515 2.499285 -0.329154 42 1 0 2.020091 -1.632827 -0.890409 43 6 0 3.228462 -0.520370 0.538081 44 1 0 3.085831 0.329826 1.213247 45 1 0 3.386904 -1.401452 1.173317 46 6 0 4.456121 -0.285315 -0.306407 47 6 0 4.899536 -1.444687 -1.153011 48 1 0 5.897855 -1.312353 -1.570293 49 1 0 4.909821 -2.364827 -0.557911 50 1 0 4.211946 -1.614467 -1.990034 51 6 0 5.075242 0.904570 -0.249477 52 1 0 4.677871 1.660395 0.425259 53 6 0 6.288440 1.321473 -0.999614 54 1 0 6.136181 2.277637 -1.502031 55 1 0 6.618177 0.589979 -1.734134 56 17 0 7.685046 1.589916 0.123522 57 1 0 -6.396381 4.469394 0.143031 58 1 0 -5.399053 4.719256 1.400590 59 1 0 -4.948749 5.169398 -0.093438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3641495 0.0751034 0.0687175 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4765853186 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000085 0.000031 0.000073 Rot= 1.000000 -0.000011 0.000015 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96686808 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99493970D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73521918D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059940 0.000049106 0.000046653 2 6 0.000036591 0.000067373 -0.000243520 3 6 0.000078107 0.000046505 -0.000261235 4 6 0.000359436 -0.000018346 -0.000040479 5 6 0.000236003 -0.000118974 0.000335649 6 6 0.000841846 0.000099714 -0.000104044 7 1 -0.000019080 -0.000054504 0.000002600 8 1 -0.000462622 -0.000106407 0.000021119 9 1 0.000128365 0.000144972 0.000326443 10 1 0.000075217 0.000156654 -0.000220114 11 1 -0.000104519 -0.000031681 0.000022650 12 1 -0.000741606 -0.000240605 -0.000086774 13 6 -0.000313055 0.000268822 -0.000027722 14 1 -0.000172303 -0.000046561 0.000062237 15 1 0.000237411 -0.000428000 -0.000095405 16 1 0.000091076 0.000105856 -0.000048513 17 6 -0.000352603 0.000351865 0.000158361 18 1 0.000013122 0.000036944 -0.000016207 19 1 0.000159174 -0.000280822 -0.000056448 20 1 -0.000000968 -0.000068891 -0.000063946 21 6 0.000237100 -0.000087129 -0.000050379 22 1 -0.000105872 0.000179712 0.000087999 23 1 0.000011647 -0.000021873 -0.000040722 24 1 0.000008674 -0.000010318 -0.000012513 25 6 -0.000045996 0.000142136 0.000185618 26 1 0.000081853 -0.000090489 -0.000078194 27 1 -0.000051405 -0.000108282 -0.000008007 28 6 -0.000078380 -0.000015066 0.000003602 29 1 0.000018209 0.000030235 0.000038136 30 1 -0.000012418 0.000007581 -0.000003592 31 6 0.000040821 0.000211402 0.000138852 32 1 -0.000024867 -0.000201246 -0.000119021 33 6 0.000058294 0.000089848 0.000030463 34 6 -0.000068791 0.000048846 0.000121235 35 1 -0.000021631 -0.000070084 -0.000049615 36 1 0.000076080 0.000001701 -0.000129281 37 1 -0.000046753 -0.000051757 0.000066895 38 6 -0.000002276 0.000016370 0.000034651 39 1 -0.000008055 -0.000002443 0.000021637 40 7 -0.000038989 -0.000264221 0.000479287 41 1 -0.000173521 0.000100617 0.000058391 42 1 -0.000005217 -0.000023840 -0.000023057 43 6 0.000000978 0.000074068 0.000032311 44 1 -0.000002101 -0.000024688 -0.000018407 45 1 0.000006300 0.000006269 -0.000014412 46 6 -0.000049299 0.000092002 0.000099283 47 6 -0.000061949 -0.000345474 -0.000057731 48 1 -0.000241522 -0.000092248 0.000046206 49 1 0.000042464 0.000425859 -0.000315732 50 1 0.000251442 -0.000012335 0.000299080 51 6 -0.000003565 -0.000005705 0.000037887 52 1 0.000028073 -0.000052088 -0.000053591 53 6 0.000030863 -0.000080674 -0.000006325 54 1 0.000005232 0.000011844 0.000005628 55 1 -0.000010360 0.000026721 0.000022386 56 17 0.000068513 -0.000056009 -0.000133142 57 1 -0.000168436 0.000063379 -0.000125350 58 1 0.000037649 -0.000019420 -0.000172495 59 1 0.000067678 0.000173778 -0.000109284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841846 RMS 0.000163543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 222 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15476 NET REACTION COORDINATE UP TO THIS POINT = 35.49926 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746219 0.658640 0.594543 2 6 0 -2.901997 -0.719803 0.145229 3 6 0 -3.663159 -1.152332 -0.998893 4 6 0 -3.577910 -0.350186 -2.219470 5 6 0 -4.320166 0.994302 -1.868437 6 6 0 -3.740029 1.603310 -0.609034 7 1 0 -1.950974 -0.287550 -0.189293 8 1 0 -2.541312 -0.099130 -2.455672 9 1 0 -4.055816 -0.829944 -3.074510 10 1 0 -4.193275 1.651991 -2.732038 11 1 0 -5.392073 0.801873 -1.770996 12 1 0 -2.713650 1.934496 -0.801345 13 6 0 -2.961165 1.277753 1.748257 14 1 0 -1.924704 1.484812 1.473371 15 1 0 -3.438992 2.227774 2.003984 16 1 0 -2.973531 0.652327 2.642200 17 6 0 -5.164921 0.336210 1.061187 18 1 0 -5.173592 -0.393871 1.873971 19 1 0 -5.616551 1.253913 1.446002 20 1 0 -5.816849 -0.035211 0.267246 21 6 0 -4.621621 -2.264486 -0.940063 22 1 0 -4.075739 -3.145723 -1.319062 23 1 0 -4.956844 -2.507570 0.067492 24 1 0 -5.463094 -2.120450 -1.621781 25 6 0 -2.655303 -1.733837 1.271049 26 1 0 -3.377805 -1.608794 2.082117 27 1 0 -2.809763 -2.748195 0.890914 28 6 0 -1.229402 -1.646626 1.848789 29 1 0 -1.100194 -0.700681 2.379990 30 1 0 -1.141241 -2.438296 2.603157 31 6 0 0.736846 -0.790554 0.623278 32 1 0 0.589151 0.108911 1.223420 33 6 0 -0.124602 -1.801656 0.828928 34 6 0 -0.059941 -3.133053 0.134407 35 1 0 -0.935336 -3.302439 -0.505591 36 1 0 0.823048 -3.240017 -0.494897 37 1 0 -0.049695 -3.948173 0.866381 38 6 0 1.935471 -0.734138 -0.273031 39 1 0 1.825290 0.108545 -0.968382 40 7 0 -5.431896 4.432765 0.432321 41 1 0 -4.317061 2.498879 -0.329291 42 1 0 2.020441 -1.634625 -0.885917 43 6 0 3.227757 -0.517018 0.539617 44 1 0 3.084578 0.335420 1.211842 45 1 0 3.386750 -1.395871 1.177884 46 6 0 4.455169 -0.284280 -0.305704 47 6 0 4.896496 -1.444790 -1.151810 48 1 0 5.892032 -1.312362 -1.573645 49 1 0 4.911105 -2.362754 -0.555734 50 1 0 4.206694 -1.617937 -1.984853 51 6 0 5.076573 0.904371 -0.249764 52 1 0 4.681053 1.661282 0.424582 53 6 0 6.289903 1.318613 -1.001195 54 1 0 6.138406 2.274085 -1.505231 55 1 0 6.618444 0.585486 -1.734611 56 17 0 7.687452 1.587644 0.120482 57 1 0 -6.404918 4.464788 0.145557 58 1 0 -5.411793 4.711927 1.407759 59 1 0 -4.956968 5.167201 -0.083424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3643858 0.0750830 0.0687149 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5985869348 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000188 -0.000001 0.000087 Rot= 1.000000 0.000002 0.000012 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96687881 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98726029D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73613635D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156215 -0.000059675 -0.000067188 2 6 -0.000031346 0.000029325 0.000031081 3 6 0.000072366 -0.000073232 0.000264152 4 6 -0.000284194 0.000074087 0.000085574 5 6 -0.000064992 0.000161554 -0.000343950 6 6 -0.000880571 -0.000077255 0.000127814 7 1 -0.000042681 -0.000021859 -0.000004227 8 1 0.000460946 0.000113891 -0.000016633 9 1 -0.000129335 -0.000138882 -0.000309100 10 1 -0.000090792 -0.000152451 0.000186753 11 1 0.000022678 0.000008983 -0.000018073 12 1 0.000672203 0.000253546 0.000060061 13 6 0.000098639 -0.000009402 0.000028788 14 1 0.000072329 0.000003857 -0.000060757 15 1 -0.000123497 0.000211326 0.000068732 16 1 -0.000033060 -0.000072332 0.000127163 17 6 0.000163406 -0.000163261 -0.000100840 18 1 -0.000006589 -0.000032711 0.000016203 19 1 -0.000025940 0.000107073 0.000002461 20 1 0.000002358 0.000033845 0.000018921 21 6 -0.000033360 0.000044051 -0.000098918 22 1 0.000045998 -0.000010187 -0.000007904 23 1 0.000010197 0.000003871 0.000000140 24 1 0.000028126 -0.000005437 0.000027650 25 6 0.000036305 -0.000120269 -0.000198946 26 1 -0.000086589 0.000070275 0.000094287 27 1 0.000059791 0.000083231 0.000012482 28 6 -0.000000301 0.000017617 0.000026805 29 1 0.000002608 -0.000012052 -0.000016611 30 1 -0.000004268 -0.000003613 0.000000575 31 6 -0.000029617 -0.000149752 -0.000089598 32 1 0.000023013 0.000175382 0.000108528 33 6 -0.000032071 -0.000053625 0.000031341 34 6 0.000083950 -0.000029908 -0.000009361 35 1 0.000032753 0.000014447 0.000034133 36 1 -0.000122860 0.000011135 0.000086751 37 1 0.000025565 0.000023112 -0.000047117 38 6 0.000012007 -0.000026495 0.000013225 39 1 0.000010413 -0.000009393 0.000020169 40 7 -0.000035175 0.000275836 -0.000154712 41 1 0.000260839 -0.000167253 -0.000076663 42 1 -0.000007553 0.000044742 0.000017041 43 6 -0.000019007 0.000049235 0.000032545 44 1 0.000012877 -0.000034388 -0.000010211 45 1 -0.000006041 0.000015691 -0.000034443 46 6 -0.000010715 0.000023983 0.000020503 47 6 -0.000018384 0.000184773 0.000152521 48 1 0.000248284 0.000035330 -0.000114925 49 1 0.000013766 -0.000243421 0.000202881 50 1 -0.000255159 -0.000032435 -0.000217170 51 6 0.000044360 0.000011904 -0.000030339 52 1 -0.000010280 0.000028364 0.000011588 53 6 0.000024251 -0.000038375 -0.000028848 54 1 0.000001553 -0.000004649 0.000012163 55 1 -0.000010907 0.000035387 0.000022290 56 17 0.000074729 -0.000065843 -0.000108190 57 1 0.000165047 0.000020896 0.000076597 58 1 -0.000040041 -0.000024491 -0.000074122 59 1 -0.000189818 -0.000334102 0.000216930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880571 RMS 0.000137335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 223 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15661 NET REACTION COORDINATE UP TO THIS POINT = 35.65587 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748645 0.658235 0.594555 2 6 0 -2.902035 -0.718086 0.145454 3 6 0 -3.660760 -1.151042 -0.999944 4 6 0 -3.573373 -0.347775 -2.220719 5 6 0 -4.319110 0.995139 -1.870603 6 6 0 -3.742034 1.603321 -0.608746 7 1 0 -1.951474 -0.284538 -0.187945 8 1 0 -2.533852 -0.093422 -2.450568 9 1 0 -4.045951 -0.828402 -3.080248 10 1 0 -4.193173 1.653488 -2.732593 11 1 0 -5.390771 0.800833 -1.774704 12 1 0 -2.712003 1.936740 -0.795186 13 6 0 -2.966423 1.279155 1.750484 14 1 0 -1.929900 1.487912 1.477315 15 1 0 -3.447372 2.228595 2.005465 16 1 0 -2.980121 0.652931 2.644510 17 6 0 -5.166664 0.333139 1.058865 18 1 0 -5.176313 -0.396645 1.871998 19 1 0 -5.620340 1.250822 1.441689 20 1 0 -5.816598 -0.039321 0.263564 21 6 0 -4.617955 -2.263846 -0.944150 22 1 0 -4.068553 -3.143944 -1.321680 23 1 0 -4.955920 -2.507843 0.062182 24 1 0 -5.457199 -2.121244 -1.628777 25 6 0 -2.655641 -1.732992 1.270246 26 1 0 -3.379326 -1.607592 2.081035 27 1 0 -2.808352 -2.746846 0.889347 28 6 0 -1.230391 -1.645041 1.849698 29 1 0 -1.101878 -0.698184 2.379510 30 1 0 -1.143373 -2.435565 2.605449 31 6 0 0.736692 -0.790178 0.624735 32 1 0 0.589548 0.110590 1.224485 33 6 0 -0.124632 -1.801338 0.831124 34 6 0 -0.059073 -3.133702 0.138492 35 1 0 -0.933030 -3.303398 -0.503349 36 1 0 0.825475 -3.242399 -0.487972 37 1 0 -0.051213 -3.947694 0.871679 38 6 0 1.935455 -0.734348 -0.271561 39 1 0 1.824662 0.107304 -0.968094 40 7 0 -5.435777 4.430799 0.436813 41 1 0 -4.316476 2.498595 -0.329502 42 1 0 2.020151 -1.635691 -0.883066 43 6 0 3.228160 -0.515365 0.540007 44 1 0 3.085357 0.338244 1.210820 45 1 0 3.387645 -1.392962 1.179843 46 6 0 4.455448 -0.283861 -0.306226 47 6 0 4.894913 -1.446963 -1.149703 48 1 0 5.878662 -1.306508 -1.597566 49 1 0 4.935570 -2.358064 -0.542985 50 1 0 4.186450 -1.639312 -1.963933 51 6 0 5.077570 0.904508 -0.251897 52 1 0 4.682268 1.662625 0.421287 53 6 0 6.291400 1.317452 -1.003250 54 1 0 6.140849 2.272624 -1.508061 55 1 0 6.619789 0.583593 -1.735863 56 17 0 7.688853 1.586468 0.118431 57 1 0 -6.407673 4.463909 0.147642 58 1 0 -5.419415 4.707930 1.412632 59 1 0 -4.958939 5.163918 -0.075840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644004 0.0750608 0.0687056 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4822977762 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000049 -0.000002 0.000125 Rot= 1.000000 0.000006 0.000011 -0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96687816 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99018244D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73571998D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114376 0.000051719 0.000094180 2 6 0.000009523 -0.000020705 0.000053195 3 6 0.000013457 0.000315745 -0.000464793 4 6 0.000777715 -0.000006112 -0.000373623 5 6 0.000161491 -0.000240832 0.000455297 6 6 0.001632725 0.000037690 -0.000209798 7 1 0.000098433 0.000014659 0.000006710 8 1 -0.000933458 -0.000244330 0.000045185 9 1 0.000262760 0.000290362 0.000621313 10 1 0.000128641 0.000228645 -0.000287968 11 1 -0.000027868 -0.000030505 0.000042820 12 1 -0.001143799 -0.000485765 -0.000146819 13 6 -0.000381461 -0.000125381 0.000003772 14 1 0.000093166 0.000024771 -0.000006044 15 1 0.000118234 -0.000175092 -0.000055911 16 1 0.000043657 0.000148194 -0.000159584 17 6 -0.000323793 -0.000055826 -0.000122114 18 1 0.000023035 0.000026003 -0.000013615 19 1 -0.000055234 -0.000008735 0.000052138 20 1 0.000030604 0.000037662 0.000098493 21 6 0.000071039 -0.000237135 -0.000189092 22 1 -0.000097118 0.000073214 0.000063349 23 1 0.000008707 -0.000026768 0.000055123 24 1 -0.000002145 -0.000006093 0.000007331 25 6 -0.000091334 0.000273077 0.000352916 26 1 0.000176379 -0.000149104 -0.000192720 27 1 -0.000090712 -0.000159957 -0.000020655 28 6 -0.000046462 0.000070740 0.000035039 29 1 -0.000001353 -0.000031219 -0.000008964 30 1 0.000017904 0.000003506 -0.000033082 31 6 0.000033214 0.000242592 0.000208095 32 1 -0.000021850 -0.000271888 -0.000165243 33 6 0.000041681 0.000070486 0.000055569 34 6 -0.000016314 0.000000482 0.000088920 35 1 0.000047819 0.000001688 0.000001483 36 1 -0.000035060 0.000024806 -0.000023787 37 1 0.000011640 0.000004627 -0.000018047 38 6 -0.000036481 0.000004806 0.000030264 39 1 -0.000000015 -0.000024948 0.000009288 40 7 -0.000556116 -0.000812179 0.000522918 41 1 -0.000589574 0.000491037 0.000162014 42 1 0.000008371 0.000025588 -0.000003176 43 6 0.000014882 0.000051914 0.000051663 44 1 -0.000012823 -0.000035687 -0.000013613 45 1 0.000001279 -0.000003271 -0.000024669 46 6 -0.000008790 -0.000078828 -0.000065068 47 6 -0.000129958 -0.000126600 -0.000168137 48 1 -0.000231453 0.000020422 0.000147283 49 1 0.000039335 0.000081561 -0.000080652 50 1 0.000297214 0.000049932 0.000195068 51 6 0.000022833 0.000024395 -0.000054991 52 1 -0.000015047 -0.000009294 0.000019009 53 6 0.000017785 -0.000028184 -0.000047033 54 1 -0.000022022 0.000014213 0.000010923 55 1 0.000005323 0.000000019 -0.000008968 56 17 0.000080086 -0.000076586 -0.000076635 57 1 -0.000097720 -0.000007659 -0.000139020 58 1 0.000116658 0.000068946 0.000116474 59 1 0.000447996 0.000705179 -0.000432011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632725 RMS 0.000255203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 224 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16132 NET REACTION COORDINATE UP TO THIS POINT = 35.81719 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.749432 0.659110 0.594334 2 6 0 -2.901796 -0.717702 0.146012 3 6 0 -3.658612 -1.150162 -1.001358 4 6 0 -3.571183 -0.346322 -2.220847 5 6 0 -4.317514 0.995840 -1.869929 6 6 0 -3.741587 1.604842 -0.608483 7 1 0 -1.950276 -0.283308 -0.185197 8 1 0 -2.535181 -0.093036 -2.454615 9 1 0 -4.045932 -0.825750 -3.077233 10 1 0 -4.189879 1.655028 -2.732601 11 1 0 -5.389209 0.800359 -1.775328 12 1 0 -2.716002 1.937042 -0.799052 13 6 0 -2.968931 1.278839 1.751069 14 1 0 -1.932457 1.491724 1.478524 15 1 0 -3.452219 2.226185 2.008451 16 1 0 -2.980723 0.651171 2.643304 17 6 0 -5.169272 0.333249 1.056367 18 1 0 -5.179184 -0.395322 1.870402 19 1 0 -5.625521 1.250899 1.437060 20 1 0 -5.817345 -0.041317 0.260826 21 6 0 -4.614721 -2.265463 -0.947643 22 1 0 -4.064091 -3.144837 -1.323871 23 1 0 -4.953496 -2.509465 0.058454 24 1 0 -5.453056 -2.124025 -1.633473 25 6 0 -2.655994 -1.732605 1.271032 26 1 0 -3.379698 -1.609480 2.081046 27 1 0 -2.809032 -2.746687 0.889514 28 6 0 -1.230909 -1.644624 1.850824 29 1 0 -1.102822 -0.698112 2.381124 30 1 0 -1.143774 -2.435397 2.606129 31 6 0 0.736503 -0.788904 0.627028 32 1 0 0.588005 0.110914 1.226455 33 6 0 -0.124619 -1.800326 0.832730 34 6 0 -0.057674 -3.132376 0.140050 35 1 0 -0.932306 -3.304196 -0.499917 36 1 0 0.825515 -3.238434 -0.488276 37 1 0 -0.045506 -3.946372 0.873015 38 6 0 1.934604 -0.732354 -0.269987 39 1 0 1.823852 0.110646 -0.964785 40 7 0 -5.439324 4.428726 0.438985 41 1 0 -4.321942 2.499828 -0.329991 42 1 0 2.017736 -1.632360 -0.883411 43 6 0 3.228673 -0.516336 0.540228 44 1 0 3.087595 0.335853 1.213060 45 1 0 3.388168 -1.395524 1.177793 46 6 0 4.455162 -0.284550 -0.307387 47 6 0 4.896413 -1.448728 -1.147726 48 1 0 5.865447 -1.292972 -1.621922 49 1 0 4.971875 -2.351409 -0.530092 50 1 0 4.172133 -1.666109 -1.941635 51 6 0 5.076934 0.904226 -0.253872 52 1 0 4.680959 1.662247 0.419183 53 6 0 6.290913 1.318235 -1.004674 54 1 0 6.140322 2.274628 -1.507126 55 1 0 6.619298 0.586137 -1.738991 56 17 0 7.689166 1.584694 0.117022 57 1 0 -6.410023 4.465998 0.144901 58 1 0 -5.425816 4.701628 1.416819 59 1 0 -4.958041 5.166197 -0.068125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644551 0.0750524 0.0687043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4036638332 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 0.000026 0.000051 Rot= 1.000000 -0.000004 0.000005 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96687554 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98983613D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73677096D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247104 -0.000073556 -0.000024180 2 6 0.000040260 0.000204489 -0.000196653 3 6 0.000051027 -0.000325529 0.000206981 4 6 -0.000571750 0.000005829 0.000444626 5 6 -0.000105060 0.000241678 -0.000434929 6 6 -0.001718192 0.000122509 0.000160985 7 1 -0.000192685 -0.000084474 -0.000006457 8 1 0.000832406 0.000210107 0.000003721 9 1 -0.000264075 -0.000289652 -0.000554185 10 1 -0.000147309 -0.000251643 0.000310315 11 1 0.000074546 0.000072303 -0.000030263 12 1 0.001101525 0.000476455 0.000126195 13 6 0.000080700 0.000274645 -0.000114101 14 1 -0.000270985 -0.000108879 0.000037773 15 1 0.000055681 -0.000022014 -0.000024272 16 1 0.000036832 -0.000113552 0.000192581 17 6 0.000159308 0.000208609 -0.000085832 18 1 0.000021962 -0.000031754 0.000056535 19 1 0.000138234 -0.000129633 -0.000009018 20 1 0.000031419 -0.000014745 -0.000048877 21 6 0.000349808 0.000382547 0.000004304 22 1 0.000076132 -0.000046965 -0.000014487 23 1 -0.000059107 -0.000029053 0.000012029 24 1 -0.000059426 0.000043994 0.000010003 25 6 0.000080432 -0.000232634 -0.000277162 26 1 -0.000172728 0.000129869 0.000194981 27 1 0.000081023 0.000085704 0.000030987 28 6 -0.000040454 -0.000016796 0.000001950 29 1 0.000008416 0.000048830 0.000020113 30 1 -0.000001194 -0.000048048 0.000031765 31 6 -0.000023598 -0.000089300 -0.000072232 32 1 0.000017514 0.000176534 0.000096201 33 6 0.000003166 0.000072274 0.000082343 34 6 -0.000001310 0.000024123 0.000135506 35 1 -0.000084208 -0.000034757 -0.000029837 36 1 0.000126045 -0.000023724 -0.000135387 37 1 -0.000043120 -0.000046859 0.000029373 38 6 0.000004515 0.000072199 0.000058305 39 1 -0.000004881 0.000018127 0.000000073 40 7 0.000339366 0.000928462 -0.000126062 41 1 0.000666875 -0.000629934 -0.000122878 42 1 -0.000012403 -0.000041285 -0.000025027 43 6 0.000043747 -0.000021184 -0.000021513 44 1 0.000006693 0.000010655 0.000009917 45 1 -0.000005251 -0.000011829 0.000015114 46 6 -0.000021899 0.000081578 0.000040241 47 6 0.000102475 -0.000489170 -0.000023422 48 1 -0.000281684 -0.000157231 0.000162083 49 1 -0.000078497 0.000503197 -0.000453943 50 1 0.000385110 0.000086695 0.000332561 51 6 -0.000046778 -0.000015767 -0.000029476 52 1 0.000017844 -0.000037085 -0.000020902 53 6 -0.000019918 0.000025431 -0.000006674 54 1 -0.000003141 0.000014902 0.000003837 55 1 -0.000004354 -0.000008715 -0.000004194 56 17 -0.000012540 -0.000109096 -0.000104898 57 1 0.000180000 0.000013296 0.000104980 58 1 -0.000087694 -0.000147295 -0.000461651 59 1 -0.000531717 -0.000852884 0.000542136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718192 RMS 0.000266793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 225 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15231 NET REACTION COORDINATE UP TO THIS POINT = 35.96950 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.751492 0.658384 0.593571 2 6 0 -2.900644 -0.715647 0.145075 3 6 0 -3.655875 -1.148899 -1.002823 4 6 0 -3.568028 -0.344230 -2.221840 5 6 0 -4.317768 0.996433 -1.871662 6 6 0 -3.744440 1.605128 -0.608670 7 1 0 -1.949970 -0.280551 -0.185491 8 1 0 -2.529407 -0.087317 -2.450185 9 1 0 -4.038438 -0.824898 -3.082021 10 1 0 -4.192039 1.655638 -2.733073 11 1 0 -5.388904 0.799648 -1.777390 12 1 0 -2.715615 1.941122 -0.793809 13 6 0 -2.972449 1.279398 1.750733 14 1 0 -1.936803 1.491957 1.478668 15 1 0 -3.456096 2.226234 2.007305 16 1 0 -2.983567 0.651956 2.643679 17 6 0 -5.169524 0.330866 1.055093 18 1 0 -5.178968 -0.397391 1.869486 19 1 0 -5.626203 1.247786 1.435855 20 1 0 -5.816699 -0.044620 0.259557 21 6 0 -4.610586 -2.263460 -0.949974 22 1 0 -4.057940 -3.142299 -1.325723 23 1 0 -4.951453 -2.509010 0.055239 24 1 0 -5.448168 -2.122857 -1.636985 25 6 0 -2.655873 -1.731084 1.270200 26 1 0 -3.380889 -1.606448 2.079774 27 1 0 -2.807907 -2.745159 0.889078 28 6 0 -1.231556 -1.643312 1.852063 29 1 0 -1.104054 -0.697023 2.383018 30 1 0 -1.145468 -2.434756 2.606965 31 6 0 0.736321 -0.786798 0.628886 32 1 0 0.588099 0.113526 1.228415 33 6 0 -0.124330 -1.798584 0.834996 34 6 0 -0.056985 -3.131068 0.142728 35 1 0 -0.932453 -3.304057 -0.496242 36 1 0 0.825718 -3.237177 -0.487120 37 1 0 -0.044062 -3.944746 0.876094 38 6 0 1.934152 -0.729881 -0.268708 39 1 0 1.824227 0.115516 -0.960680 40 7 0 -5.444958 4.425741 0.443270 41 1 0 -4.322321 2.497995 -0.328332 42 1 0 2.014771 -1.628231 -0.885044 43 6 0 3.229554 -0.518509 0.540818 44 1 0 3.090325 0.331898 1.216309 45 1 0 3.387981 -1.399760 1.175726 46 6 0 4.455904 -0.285659 -0.306877 47 6 0 4.902233 -1.450692 -1.143257 48 1 0 5.865448 -1.287914 -1.626044 49 1 0 4.992907 -2.347704 -0.520569 50 1 0 4.174779 -1.681984 -1.929418 51 6 0 5.075207 0.904497 -0.255110 52 1 0 4.677711 1.662469 0.417132 53 6 0 6.288572 1.320076 -1.006161 54 1 0 6.137879 2.278610 -1.504471 55 1 0 6.615024 0.590576 -1.743999 56 17 0 7.689316 1.581144 0.114022 57 1 0 -6.414793 4.461755 0.147364 58 1 0 -5.434132 4.699109 1.419801 59 1 0 -4.962850 5.159522 -0.063528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647292 0.0750387 0.0687061 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5341378532 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000041 0.000079 0.000173 Rot= 1.000000 -0.000013 0.000013 -0.000025 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96688395 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96056742D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73707280D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336847 0.000114690 -0.000139512 2 6 -0.000219709 -0.000229921 0.000097814 3 6 0.000159965 0.000331619 0.000109820 4 6 0.000532900 0.000103467 -0.000455588 5 6 0.000152813 -0.000118715 0.000322159 6 6 0.001240051 -0.000178888 -0.000032566 7 1 0.000143477 0.000100611 0.000010627 8 1 -0.000577963 -0.000142726 0.000007838 9 1 0.000177456 0.000203001 0.000362947 10 1 0.000107216 0.000216508 -0.000281100 11 1 -0.000159144 -0.000097857 0.000008101 12 1 -0.000813933 -0.000362528 -0.000063082 13 6 -0.000154918 -0.000280142 0.000164251 14 1 0.000344813 0.000088505 -0.000099498 15 1 -0.000093131 0.000223957 0.000046992 16 1 -0.000051846 0.000032470 -0.000057816 17 6 -0.000247144 -0.000158244 0.000081152 18 1 0.000019404 -0.000044782 0.000014326 19 1 -0.000064581 0.000084094 0.000030144 20 1 -0.000146334 -0.000029449 -0.000108860 21 6 -0.000178975 -0.000486807 -0.000096004 22 1 -0.000102076 0.000067231 0.000039071 23 1 0.000099111 0.000055000 -0.000045172 24 1 -0.000006610 -0.000010103 -0.000030129 25 6 -0.000056511 0.000158890 0.000157794 26 1 0.000143115 -0.000081082 -0.000153706 27 1 -0.000058435 -0.000025748 -0.000032608 28 6 -0.000008171 0.000021879 0.000040597 29 1 0.000006260 0.000017427 0.000008492 30 1 -0.000006398 0.000031832 -0.000007114 31 6 0.000035782 0.000104769 0.000086415 32 1 -0.000001844 -0.000081118 -0.000041616 33 6 0.000021153 -0.000003606 -0.000033995 34 6 0.000071733 0.000019036 -0.000126220 35 1 0.000043234 0.000029449 0.000049061 36 1 -0.000110388 0.000016410 0.000103364 37 1 0.000025098 -0.000018264 0.000016592 38 6 -0.000015522 0.000023461 0.000006601 39 1 0.000001194 0.000000922 -0.000017106 40 7 -0.000529197 -0.000883333 0.000123151 41 1 -0.000490157 0.000484063 0.000035998 42 1 0.000018450 0.000003342 -0.000002843 43 6 0.000013862 -0.000027622 0.000014580 44 1 -0.000003982 0.000009106 0.000003221 45 1 0.000015057 -0.000017395 0.000016195 46 6 0.000011015 0.000020650 0.000044578 47 6 0.000160987 -0.000191596 0.000048831 48 1 -0.000081952 -0.000118491 0.000054039 49 1 -0.000097026 0.000161155 -0.000160308 50 1 0.000071610 0.000086342 0.000077387 51 6 -0.000033328 0.000035608 0.000004455 52 1 0.000009075 -0.000028230 -0.000041047 53 6 -0.000038508 0.000036671 -0.000013871 54 1 0.000010237 -0.000003795 -0.000006183 55 1 -0.000001020 0.000024544 0.000038457 56 17 -0.000062746 -0.000129168 -0.000125547 57 1 -0.000023618 0.000009603 -0.000072729 58 1 0.000050384 0.000147662 0.000451909 59 1 0.000412866 0.000685638 -0.000432740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240051 RMS 0.000212508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 226 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14808 NET REACTION COORDINATE UP TO THIS POINT = 36.11759 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.752640 0.659633 0.593954 2 6 0 -2.900614 -0.714284 0.146056 3 6 0 -3.652915 -1.147082 -1.003702 4 6 0 -3.563157 -0.341327 -2.222271 5 6 0 -4.315535 0.997723 -1.871921 6 6 0 -3.744968 1.606586 -0.607600 7 1 0 -1.949503 -0.276842 -0.182072 8 1 0 -2.526123 -0.083507 -2.450177 9 1 0 -4.032050 -0.821174 -3.082454 10 1 0 -4.187941 1.658545 -2.733146 11 1 0 -5.386966 0.798180 -1.780757 12 1 0 -2.719162 1.943019 -0.793886 13 6 0 -2.976626 1.280801 1.753289 14 1 0 -1.940030 1.496202 1.483526 15 1 0 -3.463158 2.226981 2.010053 16 1 0 -2.989308 0.652168 2.645138 17 6 0 -5.172473 0.328814 1.052130 18 1 0 -5.182351 -0.402008 1.864176 19 1 0 -5.631323 1.244119 1.434351 20 1 0 -5.817535 -0.045653 0.253471 21 6 0 -4.606516 -2.264686 -0.954414 22 1 0 -4.052146 -3.142309 -1.328911 23 1 0 -4.948030 -2.509865 0.050243 24 1 0 -5.442531 -2.124892 -1.643490 25 6 0 -2.655593 -1.729679 1.270737 26 1 0 -3.380755 -1.606877 2.079725 27 1 0 -2.807131 -2.743572 0.888548 28 6 0 -1.231462 -1.640931 1.853054 29 1 0 -1.104575 -0.693999 2.383205 30 1 0 -1.145560 -2.431507 2.608816 31 6 0 0.737145 -0.785203 0.630089 32 1 0 0.589139 0.114941 1.229714 33 6 0 -0.123804 -1.796812 0.836240 34 6 0 -0.055981 -3.129643 0.144681 35 1 0 -0.930178 -3.302765 -0.495898 36 1 0 0.828008 -3.236007 -0.482731 37 1 0 -0.044362 -3.942780 0.878855 38 6 0 1.934692 -0.728053 -0.267986 39 1 0 1.825879 0.119766 -0.957113 40 7 0 -5.451414 4.421859 0.446153 41 1 0 -4.328080 2.499265 -0.329386 42 1 0 2.013740 -1.624421 -0.887364 43 6 0 3.230805 -0.520994 0.541648 44 1 0 3.092891 0.327538 1.219674 45 1 0 3.388295 -1.404325 1.173869 46 6 0 4.457317 -0.287380 -0.305615 47 6 0 4.907007 -1.453839 -1.138827 48 1 0 5.876132 -1.296649 -1.610793 49 1 0 4.986160 -2.351431 -0.516876 50 1 0 4.186901 -1.680503 -1.932451 51 6 0 5.073213 0.904657 -0.256901 52 1 0 4.673034 1.663270 0.412777 53 6 0 6.285842 1.321355 -1.008323 54 1 0 6.135216 2.281451 -1.503625 55 1 0 6.610534 0.593818 -1.748733 56 17 0 7.688341 1.578106 0.110717 57 1 0 -6.420570 4.458381 0.147356 58 1 0 -5.443738 4.692284 1.424663 59 1 0 -4.968657 5.160769 -0.056664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3648961 0.0750324 0.0687113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4441967064 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000056 0.000069 0.000093 Rot= 1.000000 -0.000025 0.000021 -0.000021 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96689571 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94868728D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73710747D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313877 -0.000086070 0.000091101 2 6 0.000208787 0.000293157 -0.000004671 3 6 -0.000000120 -0.000299191 -0.000294779 4 6 -0.000203521 -0.000041660 0.000319392 5 6 -0.000064394 0.000109115 -0.000234326 6 6 -0.001149926 0.000224459 -0.000076644 7 1 -0.000139606 -0.000117447 -0.000007735 8 1 0.000307063 0.000058635 0.000022473 9 1 -0.000115284 -0.000129176 -0.000162164 10 1 -0.000102093 -0.000185321 0.000242558 11 1 0.000186663 0.000114426 -0.000001060 12 1 0.000647632 0.000274643 0.000043570 13 6 -0.000099837 0.000179915 -0.000044411 14 1 -0.000220513 -0.000081464 0.000038352 15 1 0.000142006 -0.000192232 -0.000077179 16 1 0.000056366 -0.000004118 0.000073061 17 6 0.000107189 -0.000030252 -0.000320834 18 1 0.000018242 -0.000024670 0.000040216 19 1 -0.000034023 0.000029907 0.000018467 20 1 0.000144727 0.000127910 0.000216043 21 6 0.000378045 0.000488748 -0.000123411 22 1 0.000099411 -0.000108971 -0.000038370 23 1 -0.000152927 -0.000087336 0.000121893 24 1 -0.000039602 0.000031479 0.000062621 25 6 0.000055172 -0.000108505 -0.000107451 26 1 -0.000085104 0.000042032 0.000115237 27 1 0.000041230 0.000009329 0.000037083 28 6 0.000011710 0.000031953 -0.000027972 29 1 0.000001687 -0.000020759 -0.000027745 30 1 0.000017910 -0.000002966 -0.000004761 31 6 -0.000029825 -0.000005753 0.000017126 32 1 -0.000006636 -0.000003833 -0.000012721 33 6 -0.000012604 0.000065148 0.000049089 34 6 -0.000020458 0.000036915 0.000112908 35 1 0.000031612 0.000014161 0.000040888 36 1 0.000044836 -0.000032956 -0.000070327 37 1 -0.000009505 0.000022502 -0.000058570 38 6 0.000019557 0.000056581 0.000047792 39 1 -0.000003457 -0.000001886 -0.000030861 40 7 0.000220377 0.000662451 0.000036638 41 1 0.000446066 -0.000441697 -0.000036406 42 1 0.000010737 -0.000046471 -0.000003334 43 6 0.000031449 -0.000055571 0.000020358 44 1 -0.000013955 0.000048710 0.000011987 45 1 -0.000003503 0.000005849 0.000026582 46 6 0.000072667 -0.000082783 -0.000033949 47 6 0.000024357 0.000206831 0.000149841 48 1 0.000113082 0.000087176 -0.000059914 49 1 -0.000055046 -0.000233084 0.000171496 50 1 -0.000146035 0.000037478 -0.000170390 51 6 -0.000046534 -0.000039236 -0.000033215 52 1 0.000000373 0.000031189 0.000057156 53 6 -0.000051135 0.000064317 -0.000013095 54 1 0.000005116 -0.000022745 -0.000012550 55 1 0.000026529 -0.000054867 -0.000001537 56 17 -0.000026958 -0.000111739 -0.000116524 57 1 0.000084843 0.000005911 0.000026858 58 1 -0.000022772 -0.000113806 -0.000409265 59 1 -0.000386194 -0.000594361 0.000405385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149926 RMS 0.000181633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 227 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15505 NET REACTION COORDINATE UP TO THIS POINT = 36.27264 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755023 0.658808 0.593381 2 6 0 -2.899534 -0.713108 0.145930 3 6 0 -3.650720 -1.147313 -1.004590 4 6 0 -3.561724 -0.341121 -2.221958 5 6 0 -4.314883 0.997822 -1.872844 6 6 0 -3.746636 1.606771 -0.608194 7 1 0 -1.949054 -0.275758 -0.181986 8 1 0 -2.523503 -0.082045 -2.448038 9 1 0 -4.029298 -0.821850 -3.083153 10 1 0 -4.188112 1.657773 -2.733416 11 1 0 -5.385834 0.799297 -1.781750 12 1 0 -2.718027 1.945432 -0.790163 13 6 0 -2.979953 1.279898 1.753290 14 1 0 -1.943437 1.492676 1.484619 15 1 0 -3.464112 2.226411 2.008009 16 1 0 -2.993442 0.652785 2.646253 17 6 0 -5.173615 0.327924 1.050901 18 1 0 -5.184095 -0.404464 1.861805 19 1 0 -5.632633 1.242735 1.434570 20 1 0 -5.819300 -0.044083 0.253203 21 6 0 -4.603342 -2.263629 -0.955651 22 1 0 -4.047153 -3.140880 -1.330692 23 1 0 -4.948112 -2.511454 0.048102 24 1 0 -5.439037 -2.124388 -1.645228 25 6 0 -2.654901 -1.729013 1.270737 26 1 0 -3.380299 -1.605675 2.080095 27 1 0 -2.805464 -2.743201 0.889317 28 6 0 -1.230977 -1.639154 1.853016 29 1 0 -1.104273 -0.691240 2.381498 30 1 0 -1.144492 -2.428183 2.610214 31 6 0 0.737364 -0.784328 0.629761 32 1 0 0.588495 0.116559 1.227774 33 6 0 -0.123222 -1.795865 0.836808 34 6 0 -0.054726 -3.128924 0.146233 35 1 0 -0.925907 -3.300164 -0.498962 36 1 0 0.832184 -3.237436 -0.477174 37 1 0 -0.048593 -3.942065 0.880270 38 6 0 1.935629 -0.728147 -0.267299 39 1 0 1.827578 0.118917 -0.957495 40 7 0 -5.453663 4.421736 0.449461 41 1 0 -4.326615 2.497954 -0.328179 42 1 0 2.015762 -1.625237 -0.885646 43 6 0 3.230927 -0.520175 0.543291 44 1 0 3.092530 0.329343 1.220169 45 1 0 3.388044 -1.402696 1.176700 46 6 0 4.457663 -0.287842 -0.303807 47 6 0 4.905852 -1.454228 -1.137912 48 1 0 5.893347 -1.313466 -1.577379 49 1 0 4.943961 -2.361953 -0.525611 50 1 0 4.205263 -1.652533 -1.957196 51 6 0 5.073092 0.904485 -0.256853 52 1 0 4.673307 1.664158 0.412133 53 6 0 6.285512 1.319430 -1.009531 54 1 0 6.135331 2.278384 -1.507072 55 1 0 6.609308 0.589846 -1.748501 56 17 0 7.688276 1.577236 0.109016 57 1 0 -6.423290 4.454590 0.152270 58 1 0 -5.445318 4.693994 1.426287 59 1 0 -4.974276 5.158026 -0.055654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3650241 0.0750311 0.0687162 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6029248434 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000014 0.000009 0.000058 Rot= 1.000000 -0.000011 0.000010 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96689635 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97260377D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73642789D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423350 0.000077491 -0.000136420 2 6 -0.000417032 -0.000387512 -0.000038584 3 6 0.000106755 0.000499257 0.000604806 4 6 0.000459226 0.000209222 -0.000563122 5 6 0.000079225 -0.000115991 0.000223815 6 6 0.001542751 -0.000314131 0.000217839 7 1 0.000149202 0.000151562 0.000007946 8 1 -0.000357987 -0.000085745 -0.000014038 9 1 0.000084648 0.000119840 0.000115544 10 1 0.000132700 0.000245255 -0.000338308 11 1 -0.000243308 -0.000168657 0.000003440 12 1 -0.000839277 -0.000418869 -0.000035921 13 6 0.000035428 -0.000412015 -0.000030729 14 1 0.000328797 0.000094826 -0.000118851 15 1 -0.000271173 0.000483044 0.000128707 16 1 -0.000086456 -0.000068063 -0.000001268 17 6 -0.000214322 -0.000035776 0.000374269 18 1 0.000048357 0.000092430 -0.000015680 19 1 0.000095502 -0.000021946 0.000058475 20 1 -0.000249374 -0.000213322 -0.000435783 21 6 -0.000285331 -0.000780314 0.000042142 22 1 -0.000214320 0.000155957 0.000120856 23 1 0.000310622 0.000146324 -0.000233390 24 1 0.000028040 0.000013247 -0.000078829 25 6 -0.000008099 0.000190988 0.000133898 26 1 0.000102949 -0.000036795 -0.000151940 27 1 -0.000058048 -0.000019295 -0.000056569 28 6 0.000015141 0.000150183 0.000079465 29 1 -0.000027720 -0.000032437 -0.000004210 30 1 -0.000003139 -0.000062783 0.000011158 31 6 0.000056687 0.000027243 -0.000046827 32 1 0.000010899 0.000079774 0.000056155 33 6 0.000018566 0.000019599 0.000016540 34 6 0.000092270 -0.000076557 -0.000120789 35 1 -0.000003202 0.000000336 0.000048611 36 1 -0.000090717 -0.000000823 0.000057955 37 1 0.000001468 -0.000023657 0.000000847 38 6 0.000051302 0.000005240 -0.000000873 39 1 -0.000007244 -0.000010392 -0.000026731 40 7 -0.000754867 -0.001047336 0.000169064 41 1 -0.000651322 0.000632793 0.000060231 42 1 0.000002685 -0.000019924 -0.000001720 43 6 -0.000006477 0.000079938 0.000045635 44 1 -0.000006982 0.000000437 -0.000037490 45 1 -0.000006409 0.000005569 0.000025674 46 6 -0.000000705 0.000083339 0.000132787 47 6 0.000025220 -0.000201297 -0.000024057 48 1 -0.000227133 0.000005300 0.000079912 49 1 0.000018740 0.000210865 -0.000220041 50 1 0.000128454 -0.000007490 0.000120036 51 6 -0.000009437 0.000020913 0.000069602 52 1 0.000038980 -0.000064856 -0.000022005 53 6 -0.000019480 -0.000114158 -0.000008836 54 1 0.000003477 0.000012446 -0.000003093 55 1 0.000023909 -0.000009602 0.000022732 56 17 -0.000018319 -0.000068347 -0.000157438 57 1 0.000007471 -0.000023948 -0.000037535 58 1 0.000060340 0.000146993 0.000493948 59 1 0.000594721 0.000881628 -0.000561012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542751 RMS 0.000266346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 228 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16035 NET REACTION COORDINATE UP TO THIS POINT = 36.43299 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754000 0.659632 0.594288 2 6 0 -2.900296 -0.712609 0.146194 3 6 0 -3.650617 -1.145969 -1.004680 4 6 0 -3.559455 -0.339757 -2.223248 5 6 0 -4.313508 0.998424 -1.873186 6 6 0 -3.745811 1.607307 -0.606875 7 1 0 -1.949416 -0.274349 -0.180889 8 1 0 -2.521438 -0.081011 -2.448536 9 1 0 -4.026351 -0.819755 -3.085088 10 1 0 -4.184918 1.659947 -2.733591 11 1 0 -5.384724 0.797613 -1.783881 12 1 0 -2.719530 1.945200 -0.790942 13 6 0 -2.979643 1.281295 1.754390 14 1 0 -1.942723 1.495754 1.486127 15 1 0 -3.466492 2.228081 2.009827 16 1 0 -2.994240 0.652716 2.646510 17 6 0 -5.173465 0.327200 1.050845 18 1 0 -5.183174 -0.405981 1.860478 19 1 0 -5.632143 1.240993 1.436194 20 1 0 -5.817713 -0.044980 0.249834 21 6 0 -4.602855 -2.264584 -0.956751 22 1 0 -4.047557 -3.142439 -1.328882 23 1 0 -4.945071 -2.508903 0.047416 24 1 0 -5.437737 -2.125959 -1.647352 25 6 0 -2.655050 -1.728052 1.270932 26 1 0 -3.380283 -1.605251 2.080101 27 1 0 -2.806034 -2.742130 0.888969 28 6 0 -1.230949 -1.638474 1.853218 29 1 0 -1.104496 -0.691081 2.382038 30 1 0 -1.144598 -2.428342 2.609767 31 6 0 0.737995 -0.784902 0.629216 32 1 0 0.590657 0.117015 1.226957 33 6 0 -0.123376 -1.795781 0.836889 34 6 0 -0.056087 -3.129305 0.146349 35 1 0 -0.925374 -3.297991 -0.502462 36 1 0 0.833010 -3.240435 -0.473505 37 1 0 -0.055404 -3.942538 0.880491 38 6 0 1.937146 -0.731444 -0.266986 39 1 0 1.828689 0.110801 -0.963154 40 7 0 -5.460241 4.417858 0.449346 41 1 0 -4.331036 2.498791 -0.329269 42 1 0 2.020489 -1.632547 -0.879232 43 6 0 3.229878 -0.515773 0.544959 44 1 0 3.088471 0.338058 1.215581 45 1 0 3.387182 -1.393813 1.184611 46 6 0 4.457044 -0.286521 -0.301588 47 6 0 4.901411 -1.451801 -1.139403 48 1 0 5.899741 -1.321274 -1.557631 49 1 0 4.913034 -2.367421 -0.537243 50 1 0 4.213881 -1.628794 -1.975237 51 6 0 5.075300 0.904127 -0.254571 52 1 0 4.678776 1.664533 0.415395 53 6 0 6.287317 1.315382 -1.009664 54 1 0 6.137444 2.272259 -1.511375 55 1 0 6.610516 0.582384 -1.745568 56 17 0 7.690159 1.576802 0.107413 57 1 0 -6.429744 4.449157 0.151221 58 1 0 -5.452895 4.689506 1.427248 59 1 0 -4.981270 5.158563 -0.054607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651779 0.0750114 0.0687097 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5508674111 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000134 -0.000012 -0.000037 Rot= 1.000000 0.000006 0.000009 -0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96690093 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98209372D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73513501D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125171 0.000059122 -0.000112172 2 6 0.000167831 0.000186823 0.000101256 3 6 0.000137721 -0.000287699 -0.000571924 4 6 0.000053093 -0.000146890 0.000298477 5 6 0.000138549 0.000131885 0.000040610 6 6 -0.000987932 0.000206621 -0.000327235 7 1 -0.000044656 -0.000048530 -0.000036897 8 1 -0.000087095 -0.000023512 0.000040625 9 1 0.000029729 0.000010351 0.000137348 10 1 -0.000114222 -0.000134083 0.000201933 11 1 0.000092959 0.000133267 -0.000010075 12 1 0.000301082 0.000213440 0.000056058 13 6 -0.000333954 0.000188179 0.000152768 14 1 -0.000078613 -0.000006884 0.000029262 15 1 0.000263263 -0.000398205 -0.000114295 16 1 0.000086149 0.000110122 -0.000002882 17 6 -0.000055268 -0.000175368 -0.000642592 18 1 -0.000034639 -0.000155832 0.000114196 19 1 -0.000172836 0.000144377 -0.000001888 20 1 0.000228570 0.000232515 0.000517032 21 6 0.000391624 0.000580720 -0.000256456 22 1 0.000191601 -0.000115147 -0.000116331 23 1 -0.000347663 -0.000164282 0.000374597 24 1 -0.000081154 0.000010645 0.000070796 25 6 -0.000014047 -0.000142782 -0.000042951 26 1 -0.000012826 0.000009130 0.000012942 27 1 0.000029390 0.000020266 0.000036317 28 6 -0.000092324 -0.000133870 -0.000083582 29 1 0.000054063 0.000140460 0.000077426 30 1 -0.000030421 0.000048829 -0.000008391 31 6 0.000009285 0.000110574 0.000073451 32 1 -0.000025759 -0.000204429 -0.000125402 33 6 0.000044561 0.000038737 -0.000064799 34 6 -0.000018109 -0.000028003 -0.000041012 35 1 0.000116047 0.000042772 0.000126819 36 1 -0.000121203 0.000001426 0.000058847 37 1 0.000014973 0.000039157 -0.000057985 38 6 -0.000102443 -0.000057813 0.000000422 39 1 -0.000031495 -0.000025082 0.000034493 40 7 0.000316328 0.000661073 -0.000193748 41 1 0.000507451 -0.000431083 -0.000028776 42 1 -0.000010639 0.000050546 0.000019182 43 6 0.000008798 0.000039218 0.000052641 44 1 0.000004200 0.000033364 0.000048813 45 1 0.000026457 0.000003093 -0.000008111 46 6 -0.000059849 0.000029251 0.000080252 47 6 -0.000035289 -0.000414212 -0.000193533 48 1 -0.000346861 -0.000136902 0.000079136 49 1 0.000030554 0.000476482 -0.000354800 50 1 0.000324120 -0.000007633 0.000397636 51 6 0.000070926 0.000065398 0.000038141 52 1 0.000014188 -0.000011643 -0.000039873 53 6 0.000043369 -0.000078211 0.000005519 54 1 0.000005067 0.000005014 0.000007036 55 1 -0.000016754 0.000028546 0.000010662 56 17 0.000101408 -0.000018350 -0.000107731 57 1 0.000063534 0.000039629 0.000025570 58 1 -0.000048995 -0.000084076 -0.000179787 59 1 -0.000436675 -0.000660512 0.000402965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987932 RMS 0.000205791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 229 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15004 NET REACTION COORDINATE UP TO THIS POINT = 36.58303 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755903 0.659626 0.592534 2 6 0 -2.898550 -0.711569 0.146004 3 6 0 -3.646590 -1.145406 -1.006202 4 6 0 -3.556121 -0.338393 -2.222989 5 6 0 -4.312449 0.998955 -1.874100 6 6 0 -3.747503 1.608178 -0.608229 7 1 0 -1.947603 -0.272625 -0.179556 8 1 0 -2.518906 -0.078022 -2.448057 9 1 0 -4.021970 -0.818960 -3.084625 10 1 0 -4.184627 1.659897 -2.734328 11 1 0 -5.383521 0.798014 -1.785721 12 1 0 -2.720558 1.948731 -0.789490 13 6 0 -2.983471 1.281043 1.754125 14 1 0 -1.946446 1.496407 1.487002 15 1 0 -3.469787 2.226672 2.009383 16 1 0 -2.997030 0.652929 2.646348 17 6 0 -5.175261 0.326369 1.047628 18 1 0 -5.185541 -0.405213 1.859334 19 1 0 -5.636700 1.240977 1.429967 20 1 0 -5.819014 -0.047423 0.249345 21 6 0 -4.597822 -2.263727 -0.959902 22 1 0 -4.038923 -3.140641 -1.331310 23 1 0 -4.945645 -2.510338 0.043334 24 1 0 -5.431277 -2.126631 -1.652577 25 6 0 -2.655151 -1.727608 1.270674 26 1 0 -3.381721 -1.604890 2.078631 27 1 0 -2.805016 -2.741650 0.888597 28 6 0 -1.232145 -1.637318 1.854478 29 1 0 -1.105481 -0.688776 2.382149 30 1 0 -1.146740 -2.425756 2.612472 31 6 0 0.737510 -0.785276 0.631429 32 1 0 0.588435 0.116571 1.227632 33 6 0 -0.123823 -1.795935 0.839153 34 6 0 -0.056998 -3.129393 0.148876 35 1 0 -0.923203 -3.294240 -0.504691 36 1 0 0.834915 -3.243072 -0.466119 37 1 0 -0.063000 -3.943132 0.882192 38 6 0 1.936803 -0.732413 -0.263950 39 1 0 1.826397 0.106478 -0.963786 40 7 0 -5.466696 4.414729 0.454871 41 1 0 -4.331040 2.498063 -0.328854 42 1 0 2.022622 -1.635759 -0.872309 43 6 0 3.229047 -0.510602 0.547420 44 1 0 3.086780 0.346824 1.213646 45 1 0 3.387583 -1.385016 1.191829 46 6 0 4.455959 -0.284840 -0.300533 47 6 0 4.895914 -1.451396 -1.139375 48 1 0 5.895180 -1.325712 -1.555376 49 1 0 4.901937 -2.367331 -0.539433 50 1 0 4.210091 -1.624093 -1.976295 51 6 0 5.078045 0.903912 -0.254132 52 1 0 4.684653 1.665792 0.415930 53 6 0 6.290117 1.311411 -1.011114 54 1 0 6.140828 2.266651 -1.516146 55 1 0 6.612146 0.575547 -1.744691 56 17 0 7.693561 1.575654 0.104309 57 1 0 -6.435450 4.443525 0.154714 58 1 0 -5.462350 4.685721 1.432675 59 1 0 -4.988374 5.154181 -0.048059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3653682 0.0749830 0.0686975 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6614339920 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000204 0.000000 0.000091 Rot= 1.000000 0.000006 0.000012 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691068 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98394327D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73610067D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120524 0.000025980 0.000045289 2 6 -0.000092046 -0.000058431 -0.000048861 3 6 -0.000036587 0.000151702 0.000360701 4 6 -0.000069705 0.000143941 -0.000231821 5 6 -0.000077390 -0.000068953 -0.000113891 6 6 0.000676154 -0.000196538 0.000213766 7 1 -0.000013811 0.000048816 0.000034552 8 1 0.000176722 0.000065563 -0.000010762 9 1 -0.000037262 -0.000028095 -0.000132707 10 1 0.000036804 0.000079405 -0.000113848 11 1 -0.000020536 -0.000080063 0.000008268 12 1 -0.000195867 -0.000160976 -0.000008457 13 6 0.000251752 -0.000180541 -0.000110276 14 1 -0.000048700 -0.000011076 -0.000035987 15 1 -0.000198394 0.000297940 0.000061425 16 1 -0.000064192 -0.000068128 0.000016711 17 6 -0.000061017 0.000253589 0.000592207 18 1 0.000022094 0.000101703 -0.000058829 19 1 0.000212814 -0.000219704 -0.000033216 20 1 -0.000242441 -0.000233630 -0.000503441 21 6 -0.000201991 -0.000497360 0.000200047 22 1 -0.000172645 0.000128602 0.000102959 23 1 0.000315922 0.000135287 -0.000376392 24 1 0.000029359 0.000023220 -0.000060755 25 6 -0.000025003 0.000150474 -0.000000207 26 1 -0.000014321 -0.000004260 0.000026941 27 1 -0.000020863 -0.000034172 -0.000038028 28 6 0.000069498 0.000126551 0.000095036 29 1 -0.000046117 -0.000111790 -0.000058815 30 1 0.000024132 -0.000025537 0.000008294 31 6 -0.000014516 -0.000114442 -0.000049254 32 1 0.000024094 0.000180552 0.000107718 33 6 -0.000049179 -0.000041686 0.000084939 34 6 -0.000014542 -0.000008709 0.000003596 35 1 0.000021821 -0.000035872 0.000026737 36 1 -0.000023737 -0.000012259 -0.000034942 37 1 0.000003602 -0.000008283 0.000022805 38 6 0.000090166 -0.000004322 0.000031451 39 1 0.000019228 0.000025342 0.000012453 40 7 -0.000329722 -0.000559832 0.000350229 41 1 -0.000338822 0.000320759 0.000039667 42 1 -0.000008567 -0.000012410 -0.000028909 43 6 -0.000016252 0.000125525 0.000026724 44 1 0.000010083 -0.000089191 -0.000054758 45 1 -0.000008259 -0.000001178 -0.000043161 46 6 -0.000009562 0.000052706 0.000030410 47 6 0.000002566 0.000081639 0.000066623 48 1 0.000022500 -0.000021932 -0.000040754 49 1 0.000024949 -0.000036014 0.000071453 50 1 -0.000095531 -0.000012668 -0.000041044 51 6 0.000008651 -0.000032377 -0.000003764 52 1 -0.000013221 -0.000004655 -0.000021029 53 6 0.000042506 -0.000070356 -0.000026493 54 1 0.000003308 0.000008998 0.000007770 55 1 -0.000004530 0.000036555 0.000021705 56 17 0.000118845 -0.000033089 -0.000094283 57 1 -0.000052720 0.000036041 -0.000048972 58 1 0.000037162 0.000030672 -0.000009813 59 1 0.000252794 0.000446964 -0.000237004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676154 RMS 0.000152890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 230 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15208 NET REACTION COORDINATE UP TO THIS POINT = 36.73512 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757081 0.660144 0.593060 2 6 0 -2.899582 -0.709661 0.146409 3 6 0 -3.644702 -1.143984 -1.007926 4 6 0 -3.551413 -0.335774 -2.224938 5 6 0 -4.310684 0.999654 -1.875528 6 6 0 -3.747848 1.608642 -0.607334 7 1 0 -1.948588 -0.269088 -0.177087 8 1 0 -2.512746 -0.072697 -2.445047 9 1 0 -4.013189 -0.816045 -3.089674 10 1 0 -4.182585 1.662321 -2.734686 11 1 0 -5.381267 0.795865 -1.788745 12 1 0 -2.721492 1.949511 -0.787601 13 6 0 -2.987030 1.282287 1.755466 14 1 0 -1.950873 1.500502 1.489075 15 1 0 -3.477740 2.226809 2.011203 16 1 0 -3.000727 0.652577 2.646756 17 6 0 -5.177404 0.324812 1.045715 18 1 0 -5.187741 -0.406576 1.857055 19 1 0 -5.639856 1.238074 1.427093 20 1 0 -5.817695 -0.051378 0.242890 21 6 0 -4.594135 -2.264900 -0.964707 22 1 0 -4.033171 -3.141039 -1.332756 23 1 0 -4.941235 -2.509891 0.037347 24 1 0 -5.425172 -2.129564 -1.660742 25 6 0 -2.656311 -1.725861 1.270889 26 1 0 -3.383198 -1.603613 2.078781 27 1 0 -2.806073 -2.739892 0.888224 28 6 0 -1.233224 -1.635885 1.855652 29 1 0 -1.107365 -0.687396 2.382840 30 1 0 -1.148557 -2.424112 2.614063 31 6 0 0.737644 -0.785190 0.633280 32 1 0 0.589662 0.117662 1.229550 33 6 0 -0.124267 -1.795484 0.841228 34 6 0 -0.057304 -3.129958 0.152489 35 1 0 -0.922184 -3.295583 -0.502821 36 1 0 0.835944 -3.245633 -0.460563 37 1 0 -0.065794 -3.942457 0.887575 38 6 0 1.937050 -0.733100 -0.262387 39 1 0 1.825210 0.103830 -0.964430 40 7 0 -5.473915 4.410520 0.459623 41 1 0 -4.335202 2.498360 -0.330010 42 1 0 2.023481 -1.638155 -0.868256 43 6 0 3.229164 -0.506962 0.547789 44 1 0 3.086209 0.352752 1.210632 45 1 0 3.388634 -1.378726 1.195572 46 6 0 4.455933 -0.283647 -0.301031 47 6 0 4.892364 -1.452896 -1.137652 48 1 0 5.883747 -1.324878 -1.570767 49 1 0 4.913125 -2.363766 -0.530776 50 1 0 4.194327 -1.636693 -1.961732 51 6 0 5.080239 0.903930 -0.256295 52 1 0 4.688046 1.667606 0.412311 53 6 0 6.293443 1.308166 -1.013313 54 1 0 6.145874 2.261954 -1.521640 55 1 0 6.615716 0.569655 -1.743946 56 17 0 7.696025 1.574610 0.102391 57 1 0 -6.441696 4.441138 0.155461 58 1 0 -5.473859 4.678553 1.438419 59 1 0 -4.994114 5.154646 -0.038193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3654376 0.0749472 0.0686805 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4837180556 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000136 -0.000033 0.000076 Rot= 1.000000 0.000012 0.000013 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691590 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98634721D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73498353D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311758 -0.000112627 -0.000050575 2 6 0.000035695 0.000049091 -0.000049554 3 6 0.000151356 -0.000030126 -0.000403320 4 6 0.000428567 -0.000081671 0.000126509 5 6 0.000210882 0.000022588 0.000163748 6 6 -0.000596987 0.000303738 -0.000241432 7 1 -0.000014886 -0.000084188 -0.000042316 8 1 -0.000465710 -0.000163666 0.000027685 9 1 0.000102796 0.000098363 0.000259014 10 1 -0.000022629 -0.000013988 0.000013983 11 1 -0.000083274 0.000050341 0.000007810 12 1 0.000098782 0.000099720 -0.000006097 13 6 -0.000539042 0.000179408 0.000199642 14 1 0.000213645 0.000075540 -0.000007321 15 1 0.000259913 -0.000283322 -0.000060234 16 1 0.000052033 0.000077315 -0.000006782 17 6 0.000014844 -0.000451139 -0.000912765 18 1 -0.000039978 -0.000134141 0.000062998 19 1 -0.000232971 0.000277902 0.000046016 20 1 0.000328070 0.000331228 0.000722148 21 6 0.000458189 0.000506345 -0.000549762 22 1 0.000120109 -0.000115481 -0.000098674 23 1 -0.000407028 -0.000192915 0.000538061 24 1 -0.000026286 -0.000002934 0.000155515 25 6 -0.000000869 -0.000137340 0.000026624 26 1 0.000036798 -0.000004415 -0.000035752 27 1 0.000021653 0.000047269 0.000049338 28 6 -0.000150097 -0.000077831 -0.000056946 29 1 0.000050973 0.000105066 0.000047930 30 1 -0.000016659 0.000013141 -0.000025234 31 6 0.000020245 0.000177661 0.000154313 32 1 -0.000019511 -0.000228080 -0.000147428 33 6 0.000009521 0.000056652 -0.000000193 34 6 0.000027375 -0.000098020 0.000060894 35 1 0.000057307 0.000034633 0.000088953 36 1 -0.000118459 0.000015574 0.000071705 37 1 0.000038497 0.000094083 -0.000131826 38 6 -0.000065270 -0.000034073 0.000052147 39 1 0.000009557 -0.000013201 -0.000001422 40 7 0.000104399 0.000611275 -0.000294734 41 1 0.000335333 -0.000298646 -0.000003442 42 1 -0.000002808 0.000058789 0.000012727 43 6 -0.000019777 0.000050258 0.000028646 44 1 0.000007279 -0.000005537 0.000019163 45 1 -0.000006767 -0.000008922 -0.000038596 46 6 0.000006180 -0.000023259 -0.000028600 47 6 -0.000118814 0.000137941 0.000083306 48 1 0.000158073 0.000091857 -0.000022970 49 1 0.000057705 -0.000220071 0.000169671 50 1 -0.000102286 -0.000029090 -0.000181012 51 6 0.000054506 0.000015346 -0.000063161 52 1 -0.000036047 0.000015066 0.000026837 53 6 0.000025288 -0.000043678 -0.000048493 54 1 -0.000035398 -0.000005751 0.000023386 55 1 -0.000003217 -0.000004691 -0.000040139 56 17 0.000141944 -0.000034394 -0.000032373 57 1 0.000133558 -0.000017657 0.000046399 58 1 -0.000012756 -0.000070234 -0.000043880 59 1 -0.000321786 -0.000575100 0.000339865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912765 RMS 0.000200041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 231 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15844 NET REACTION COORDINATE UP TO THIS POINT = 36.89356 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759437 0.659610 0.592034 2 6 0 -2.898264 -0.709425 0.145963 3 6 0 -3.641986 -1.142736 -1.008623 4 6 0 -3.548928 -0.334183 -2.224146 5 6 0 -4.310326 1.000458 -1.875977 6 6 0 -3.750188 1.609943 -0.607697 7 1 0 -1.947151 -0.268800 -0.176541 8 1 0 -2.512516 -0.071129 -2.446008 9 1 0 -4.010411 -0.814416 -3.087895 10 1 0 -4.181506 1.662804 -2.735682 11 1 0 -5.381480 0.795683 -1.791083 12 1 0 -2.723846 1.952733 -0.786614 13 6 0 -2.991305 1.282648 1.756147 14 1 0 -1.953920 1.502582 1.491505 15 1 0 -3.481691 2.226011 2.011949 16 1 0 -3.004414 0.653230 2.647585 17 6 0 -5.178594 0.322622 1.043486 18 1 0 -5.189634 -0.408195 1.855834 19 1 0 -5.643481 1.236792 1.422838 20 1 0 -5.819735 -0.053336 0.244972 21 6 0 -4.590909 -2.263381 -0.967444 22 1 0 -4.027730 -3.138392 -1.336322 23 1 0 -4.943573 -2.511772 0.034166 24 1 0 -5.421185 -2.128527 -1.663808 25 6 0 -2.656142 -1.726044 1.270436 26 1 0 -3.383914 -1.604247 2.077380 27 1 0 -2.804844 -2.739924 0.887701 28 6 0 -1.234060 -1.635085 1.856312 29 1 0 -1.108426 -0.685920 2.383012 30 1 0 -1.149724 -2.422650 2.615310 31 6 0 0.737157 -0.784022 0.634743 32 1 0 0.587109 0.118311 1.229888 33 6 0 -0.124243 -1.794762 0.842712 34 6 0 -0.055739 -3.129737 0.155348 35 1 0 -0.922561 -3.299137 -0.496412 36 1 0 0.835564 -3.242837 -0.460398 37 1 0 -0.058285 -3.941215 0.891252 38 6 0 1.936157 -0.730995 -0.261253 39 1 0 1.824530 0.107286 -0.961725 40 7 0 -5.477234 4.409642 0.462639 41 1 0 -4.336718 2.498114 -0.328400 42 1 0 2.021163 -1.634725 -0.868977 43 6 0 3.229593 -0.507580 0.547692 44 1 0 3.088609 0.350968 1.212502 45 1 0 3.388707 -1.380960 1.193300 46 6 0 4.456161 -0.284360 -0.302010 47 6 0 4.893872 -1.455483 -1.134790 48 1 0 5.871022 -1.313665 -1.596191 49 1 0 4.949126 -2.357737 -0.515394 50 1 0 4.177425 -1.664531 -1.937808 51 6 0 5.080131 0.903608 -0.258642 52 1 0 4.686521 1.667926 0.408565 53 6 0 6.293898 1.308158 -1.014901 54 1 0 6.146408 2.262563 -1.521910 55 1 0 6.616325 0.570619 -1.746505 56 17 0 7.696961 1.573403 0.101121 57 1 0 -6.443604 4.440353 0.155738 58 1 0 -5.479882 4.675296 1.442145 59 1 0 -4.994553 5.150950 -0.032880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3655110 0.0749304 0.0686706 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4649659603 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000058 -0.000008 0.000110 Rot= 1.000000 0.000009 0.000003 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691559 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98252045D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73741320D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438107 0.000282178 -0.000007922 2 6 0.000041921 0.000067685 0.000278147 3 6 -0.000138875 -0.000111782 0.000081496 4 6 -0.000468323 0.000120496 -0.000087686 5 6 -0.000251926 0.000109884 -0.000265057 6 6 0.000320237 -0.000377967 0.000137372 7 1 0.000020567 0.000118513 0.000036310 8 1 0.000668594 0.000210852 -0.000001225 9 1 -0.000185010 -0.000160810 -0.000270806 10 1 -0.000065840 -0.000115262 0.000183877 11 1 0.000304459 0.000061085 0.000004460 12 1 -0.000059634 -0.000093558 0.000044670 13 6 0.000568255 -0.000316772 -0.000208023 14 1 -0.000456557 -0.000136033 0.000032622 15 1 -0.000214420 0.000300160 0.000012968 16 1 -0.000032929 -0.000042793 -0.000033539 17 6 -0.000174456 0.000490970 0.000898788 18 1 0.000077250 0.000151076 -0.000003429 19 1 0.000225238 -0.000270221 0.000072702 20 1 -0.000391915 -0.000393322 -0.000912870 21 6 -0.000226113 -0.000473761 0.000638631 22 1 -0.000116969 0.000024542 0.000078736 23 1 0.000481788 0.000226006 -0.000616322 24 1 -0.000116248 0.000091699 -0.000221823 25 6 -0.000018764 0.000150837 -0.000024901 26 1 -0.000030678 0.000016513 0.000036927 27 1 -0.000035129 -0.000077989 -0.000054956 28 6 0.000101211 0.000112221 0.000077239 29 1 -0.000033828 -0.000070259 -0.000033365 30 1 0.000018927 -0.000031539 0.000017685 31 6 -0.000062767 -0.000144445 -0.000088549 32 1 0.000022851 0.000209254 0.000121362 33 6 -0.000002886 0.000015324 0.000055284 34 6 -0.000049813 0.000017128 0.000059532 35 1 0.000083567 0.000031419 0.000094103 36 1 0.000044225 -0.000037126 -0.000102059 37 1 -0.000011433 -0.000020627 -0.000015004 38 6 0.000000351 0.000080150 0.000000429 39 1 -0.000017926 -0.000007326 0.000017889 40 7 -0.000256286 -0.000711543 0.000706642 41 1 -0.000254165 0.000213030 -0.000004567 42 1 -0.000007552 -0.000035619 -0.000017342 43 6 0.000051312 0.000016121 0.000012590 44 1 -0.000004531 -0.000023550 -0.000003699 45 1 0.000005827 0.000001835 0.000024312 46 6 -0.000035529 0.000051127 -0.000004769 47 6 -0.000022583 -0.000314151 -0.000055056 48 1 -0.000179320 -0.000038226 0.000126724 49 1 -0.000017360 0.000238932 -0.000262447 50 1 0.000305458 0.000046940 0.000232396 51 6 -0.000008553 -0.000022058 -0.000055331 52 1 0.000025682 -0.000025333 0.000012068 53 6 0.000000208 -0.000041054 -0.000010549 54 1 -0.000010403 0.000041273 0.000000736 55 1 -0.000004791 0.000017161 0.000019981 56 17 -0.000008341 -0.000087602 -0.000101420 57 1 -0.000194205 0.000062313 -0.000124359 58 1 0.000052749 0.000000125 -0.000219880 59 1 0.000307273 0.000603877 -0.000309724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912870 RMS 0.000225787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 232 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15664 NET REACTION COORDINATE UP TO THIS POINT = 37.05020 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760039 0.660701 0.592417 2 6 0 -2.899116 -0.707463 0.146900 3 6 0 -3.640853 -1.142689 -1.010590 4 6 0 -3.546702 -0.332709 -2.225859 5 6 0 -4.309867 1.000539 -1.876186 6 6 0 -3.750300 1.609678 -0.607430 7 1 0 -1.947958 -0.265251 -0.174020 8 1 0 -2.507692 -0.066407 -2.442432 9 1 0 -4.005449 -0.813106 -3.092063 10 1 0 -4.183584 1.663721 -2.734290 11 1 0 -5.379437 0.794992 -1.789836 12 1 0 -2.723903 1.952753 -0.785205 13 6 0 -2.992830 1.282701 1.756415 14 1 0 -1.957683 1.503933 1.490939 15 1 0 -3.486136 2.225239 2.013095 16 1 0 -3.005161 0.652077 2.646825 17 6 0 -5.181091 0.323157 1.042196 18 1 0 -5.191331 -0.406868 1.854760 19 1 0 -5.647452 1.235784 1.421297 20 1 0 -5.818209 -0.056240 0.238147 21 6 0 -4.588271 -2.264828 -0.970236 22 1 0 -4.024100 -3.140170 -1.336559 23 1 0 -4.937790 -2.510894 0.030718 24 1 0 -5.417556 -2.130857 -1.669059 25 6 0 -2.656954 -1.724344 1.271063 26 1 0 -3.384368 -1.601808 2.078559 27 1 0 -2.806878 -2.738428 0.888397 28 6 0 -1.234340 -1.634468 1.857068 29 1 0 -1.109004 -0.686001 2.384757 30 1 0 -1.150409 -2.422955 2.615209 31 6 0 0.736564 -0.781738 0.636133 32 1 0 0.586969 0.120861 1.231985 33 6 0 -0.124113 -1.793096 0.843884 34 6 0 -0.053578 -3.127902 0.156819 35 1 0 -0.923943 -3.302131 -0.488717 36 1 0 0.833924 -3.236874 -0.465464 37 1 0 -0.046747 -3.939058 0.893083 38 6 0 1.935340 -0.727686 -0.260332 39 1 0 1.824704 0.114002 -0.956728 40 7 0 -5.481053 4.406544 0.465142 41 1 0 -4.339112 2.497740 -0.330003 42 1 0 2.017541 -1.628888 -0.872189 43 6 0 3.230509 -0.510640 0.548010 44 1 0 3.092017 0.345220 1.216762 45 1 0 3.388538 -1.387030 1.189765 46 6 0 4.456644 -0.285931 -0.302237 47 6 0 4.899050 -1.457335 -1.131843 48 1 0 5.865783 -1.302705 -1.610901 49 1 0 4.981104 -2.352746 -0.504897 50 1 0 4.173256 -1.686716 -1.920644 51 6 0 5.078703 0.903117 -0.259439 52 1 0 4.684068 1.666625 0.408331 53 6 0 6.291629 1.310382 -1.015692 54 1 0 6.143215 2.267182 -1.517914 55 1 0 6.612969 0.576334 -1.751226 56 17 0 7.696918 1.570734 0.099009 57 1 0 -6.446882 4.440773 0.154459 58 1 0 -5.486567 4.670143 1.444909 59 1 0 -4.996595 5.152166 -0.026115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656706 0.0749181 0.0686704 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3810980883 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000063 0.000101 0.000113 Rot= 1.000000 -0.000013 0.000010 -0.000025 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691394 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95740678D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73592829D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435403 -0.000348130 0.000013745 2 6 -0.000324828 -0.000148706 -0.000574546 3 6 0.000452964 0.000371251 0.000395909 4 6 0.000703550 0.000048100 0.000014778 5 6 0.000368032 -0.000180499 0.000291971 6 6 -0.000003527 0.000319227 -0.000006194 7 1 -0.000067150 -0.000098668 -0.000043771 8 1 -0.000738672 -0.000238776 -0.000034973 9 1 0.000139256 0.000137337 0.000176931 10 1 0.000132930 0.000259000 -0.000373234 11 1 -0.000528565 -0.000176336 -0.000015687 12 1 -0.000076006 0.000021155 -0.000033252 13 6 -0.000763227 0.000189773 0.000186491 14 1 0.000593726 0.000164349 -0.000070613 15 1 0.000183221 -0.000080323 0.000003369 16 1 0.000010678 -0.000038464 0.000069877 17 6 0.000043437 -0.000445229 -0.000926953 18 1 -0.000070428 -0.000172994 0.000044372 19 1 -0.000052894 0.000144159 -0.000080179 20 1 0.000348913 0.000373765 0.000831580 21 6 0.000371650 0.000155937 -0.000778133 22 1 -0.000037484 0.000062347 -0.000047411 23 1 -0.000419322 -0.000173596 0.000539857 24 1 0.000109966 -0.000068169 0.000282663 25 6 -0.000045892 -0.000077236 0.000043672 26 1 0.000074697 -0.000031109 -0.000075642 27 1 0.000039318 0.000115561 0.000050437 28 6 -0.000086658 -0.000007824 0.000024305 29 1 0.000002327 0.000023566 0.000018671 30 1 -0.000000957 -0.000002342 0.000010332 31 6 0.000086306 0.000208547 0.000097439 32 1 -0.000018888 -0.000108675 -0.000058947 33 6 -0.000014393 0.000084295 0.000039933 34 6 0.000058322 -0.000066333 -0.000093091 35 1 0.000011772 0.000014079 0.000081738 36 1 -0.000039712 -0.000026430 0.000013827 37 1 -0.000024311 -0.000011157 -0.000010174 38 6 0.000008650 0.000056701 0.000018609 39 1 0.000008072 0.000003759 -0.000023697 40 7 0.000020666 0.000683916 -0.000622664 41 1 0.000126404 -0.000038235 0.000023321 42 1 0.000009290 -0.000017775 -0.000015561 43 6 0.000013107 -0.000043140 -0.000002270 44 1 -0.000005425 0.000002485 -0.000013495 45 1 0.000000242 -0.000006087 0.000007498 46 6 -0.000022593 0.000015757 0.000071407 47 6 0.000184155 -0.000398613 -0.000021685 48 1 -0.000251705 -0.000153710 0.000125748 49 1 -0.000120846 0.000397564 -0.000352254 50 1 0.000262252 0.000087880 0.000246621 51 6 -0.000053594 0.000062516 0.000046104 52 1 0.000032896 -0.000067019 -0.000074319 53 6 -0.000021255 0.000040979 0.000008837 54 1 0.000018114 0.000020111 -0.000011133 55 1 -0.000006296 0.000005949 0.000027448 56 17 -0.000070102 -0.000114279 -0.000118102 57 1 0.000306778 -0.000043565 0.000166066 58 1 -0.000074612 -0.000037472 0.000137933 59 1 -0.000346946 -0.000649177 0.000366491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926953 RMS 0.000244085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 233 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14918 NET REACTION COORDINATE UP TO THIS POINT = 37.19938 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.762306 0.660040 0.591820 2 6 0 -2.897591 -0.706548 0.146091 3 6 0 -3.637415 -1.140205 -1.010344 4 6 0 -3.542397 -0.330416 -2.225358 5 6 0 -4.308596 1.001641 -1.877575 6 6 0 -3.752912 1.611389 -0.606825 7 1 0 -1.947029 -0.263240 -0.173829 8 1 0 -2.505882 -0.064259 -2.443424 9 1 0 -3.999741 -0.810877 -3.091596 10 1 0 -4.179161 1.665706 -2.736377 11 1 0 -5.379669 0.792979 -1.795823 12 1 0 -2.727197 1.956932 -0.783241 13 6 0 -2.997873 1.283958 1.757798 14 1 0 -1.960823 1.508177 1.495068 15 1 0 -3.492267 2.225373 2.015005 16 1 0 -3.010441 0.652493 2.647768 17 6 0 -5.181605 0.319416 1.039988 18 1 0 -5.192598 -0.412629 1.851243 19 1 0 -5.648458 1.231678 1.420150 20 1 0 -5.820065 -0.056917 0.238956 21 6 0 -4.583831 -2.263652 -0.972986 22 1 0 -4.018698 -3.137173 -1.340898 23 1 0 -4.937613 -2.513011 0.027541 24 1 0 -5.412714 -2.129849 -1.670865 25 6 0 -2.655919 -1.723298 1.270654 26 1 0 -3.384175 -1.601590 2.077083 27 1 0 -2.804626 -2.737053 0.887710 28 6 0 -1.234152 -1.632913 1.858303 29 1 0 -1.109861 -0.684779 2.386693 30 1 0 -1.150494 -2.421844 2.616063 31 6 0 0.736941 -0.779039 0.637580 32 1 0 0.586741 0.123155 1.233455 33 6 0 -0.123308 -1.790851 0.845560 34 6 0 -0.052200 -3.126207 0.158852 35 1 0 -0.925456 -3.303575 -0.482098 36 1 0 0.832755 -3.233352 -0.467473 37 1 0 -0.039712 -3.936644 0.895962 38 6 0 1.935206 -0.724372 -0.259724 39 1 0 1.826250 0.120912 -0.952027 40 7 0 -5.486898 4.404381 0.467428 41 1 0 -4.343192 2.498043 -0.328436 42 1 0 2.014451 -1.623011 -0.875932 43 6 0 3.231603 -0.514213 0.548669 44 1 0 3.095240 0.338848 1.221389 45 1 0 3.387975 -1.393937 1.186255 46 6 0 4.457646 -0.288008 -0.301265 47 6 0 4.904164 -1.460019 -1.128071 48 1 0 5.869024 -1.302816 -1.609320 49 1 0 4.991802 -2.352220 -0.498628 50 1 0 4.178363 -1.696165 -1.914195 51 6 0 5.076504 0.902779 -0.260289 52 1 0 4.679749 1.665917 0.406384 53 6 0 6.288387 1.312196 -1.017050 54 1 0 6.139655 2.271155 -1.515114 55 1 0 6.607757 0.580868 -1.756156 56 17 0 7.696076 1.567305 0.095944 57 1 0 -6.451356 4.436653 0.154610 58 1 0 -5.495648 4.666377 1.447889 59 1 0 -5.000889 5.147477 -0.022273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3658914 0.0749158 0.0686789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4613453356 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000039 0.000049 0.000117 Rot= 1.000000 -0.000020 0.000014 -0.000025 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96692216 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94852847D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73786216D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353360 0.000394843 -0.000042957 2 6 0.000169285 0.000138927 0.000604960 3 6 -0.000172565 -0.000427764 -0.000496168 4 6 -0.000526119 0.000009766 0.000006225 5 6 -0.000296298 0.000214960 -0.000295479 6 6 -0.000121607 -0.000186559 -0.000142891 7 1 0.000124690 0.000112124 0.000015735 8 1 0.000608887 0.000185981 0.000015605 9 1 -0.000122329 -0.000097281 -0.000048530 10 1 -0.000145576 -0.000275993 0.000391837 11 1 0.000562960 0.000211027 0.000007104 12 1 -0.000007426 -0.000036166 0.000029964 13 6 0.000444152 -0.000153837 -0.000097089 14 1 -0.000510398 -0.000182072 0.000051091 15 1 -0.000076434 0.000045124 -0.000083625 16 1 0.000031650 0.000001127 0.000024757 17 6 -0.000108086 0.000162848 0.000676809 18 1 0.000059914 0.000119260 -0.000032091 19 1 0.000025729 -0.000028406 0.000104365 20 1 -0.000292709 -0.000270678 -0.000661902 21 6 -0.000070129 -0.000014001 0.000687711 22 1 0.000085601 -0.000137496 -0.000034659 23 1 0.000298369 0.000134645 -0.000391519 24 1 -0.000234644 0.000127083 -0.000297598 25 6 0.000064867 0.000061928 -0.000031740 26 1 -0.000056782 0.000016674 0.000058398 27 1 -0.000022085 -0.000091343 -0.000041270 28 6 0.000000035 -0.000040342 -0.000036934 29 1 0.000034442 0.000090028 0.000016885 30 1 -0.000018830 0.000016236 -0.000003449 31 6 -0.000022278 -0.000036538 -0.000024554 32 1 0.000010050 0.000030064 0.000014822 33 6 0.000039092 -0.000014616 -0.000058744 34 6 0.000036780 0.000048637 -0.000025951 35 1 0.000109315 0.000041423 0.000107104 36 1 -0.000083113 -0.000012017 0.000038900 37 1 -0.000014627 0.000019745 -0.000043540 38 6 0.000000231 0.000045102 0.000016572 39 1 0.000008725 -0.000027587 -0.000012494 40 7 -0.000262571 -0.000655618 0.000664025 41 1 -0.000012116 -0.000056792 -0.000020263 42 1 0.000014728 0.000027282 0.000037337 43 6 -0.000004684 -0.000083340 0.000026584 44 1 -0.000002500 0.000014467 -0.000004778 45 1 -0.000004598 0.000026067 0.000007703 46 6 0.000039587 -0.000050625 -0.000007443 47 6 0.000121551 -0.000024971 0.000033128 48 1 -0.000063891 -0.000057469 0.000029786 49 1 -0.000084387 0.000015738 -0.000035893 50 1 0.000024859 0.000081480 0.000021900 51 6 -0.000025437 0.000005566 -0.000013257 52 1 0.000009542 0.000017800 0.000001765 53 6 -0.000043904 0.000058531 -0.000011325 54 1 0.000014989 -0.000023655 -0.000007191 55 1 0.000007497 0.000002453 0.000038462 56 17 -0.000060931 -0.000114029 -0.000112686 57 1 -0.000168422 0.000055495 -0.000119869 58 1 0.000056079 -0.000000490 -0.000219230 59 1 0.000278512 0.000567254 -0.000274414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687711 RMS 0.000200212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 234 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14942 NET REACTION COORDINATE UP TO THIS POINT = 37.34879 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764039 0.661389 0.592198 2 6 0 -2.897365 -0.704178 0.148039 3 6 0 -3.634354 -1.139921 -1.012156 4 6 0 -3.538744 -0.328269 -2.225908 5 6 0 -4.307082 1.002460 -1.877792 6 6 0 -3.753768 1.611856 -0.606615 7 1 0 -1.946355 -0.258921 -0.169615 8 1 0 -2.500097 -0.058676 -2.439228 9 1 0 -3.993292 -0.809051 -3.093662 10 1 0 -4.179823 1.666579 -2.734890 11 1 0 -5.376283 0.794061 -1.795453 12 1 0 -2.728276 1.959116 -0.780798 13 6 0 -3.001708 1.284330 1.759260 14 1 0 -1.966192 1.507654 1.497178 15 1 0 -3.497487 2.225634 2.014860 16 1 0 -3.015228 0.653138 2.649225 17 6 0 -5.184965 0.318305 1.037919 18 1 0 -5.195203 -0.415460 1.847010 19 1 0 -5.654594 1.228413 1.419632 20 1 0 -5.819829 -0.059221 0.231491 21 6 0 -4.579811 -2.263384 -0.976243 22 1 0 -4.011709 -3.136341 -1.343383 23 1 0 -4.933084 -2.512936 0.022730 24 1 0 -5.406957 -2.129640 -1.678049 25 6 0 -2.655491 -1.721736 1.271576 26 1 0 -3.383656 -1.600135 2.078538 27 1 0 -2.804004 -2.735707 0.888376 28 6 0 -1.233526 -1.630316 1.858596 29 1 0 -1.109023 -0.680777 2.385309 30 1 0 -1.149714 -2.417658 2.617884 31 6 0 0.737139 -0.777002 0.637125 32 1 0 0.586560 0.125488 1.232564 33 6 0 -0.122610 -1.789058 0.845799 34 6 0 -0.049887 -3.124900 0.161030 35 1 0 -0.924680 -3.306661 -0.476497 36 1 0 0.833152 -3.229376 -0.467947 37 1 0 -0.031665 -3.933941 0.899823 38 6 0 1.935650 -0.721520 -0.259617 39 1 0 1.828730 0.127289 -0.947848 40 7 0 -5.492764 4.400753 0.470534 41 1 0 -4.345588 2.497408 -0.329148 42 1 0 2.013475 -1.617199 -0.880035 43 6 0 3.232591 -0.517504 0.549717 44 1 0 3.098073 0.332740 1.226416 45 1 0 3.387430 -1.400446 1.183174 46 6 0 4.458886 -0.290224 -0.299650 47 6 0 4.907963 -1.463046 -1.124248 48 1 0 5.882388 -1.314440 -1.587917 49 1 0 4.975732 -2.358293 -0.497608 50 1 0 4.193520 -1.688446 -1.923198 51 6 0 5.074716 0.902277 -0.261125 52 1 0 4.675629 1.666057 0.403451 53 6 0 6.285811 1.312665 -1.018567 54 1 0 6.136781 2.272655 -1.514432 55 1 0 6.603399 0.582729 -1.759759 56 17 0 7.695316 1.564817 0.093016 57 1 0 -6.457024 4.432204 0.155129 58 1 0 -5.504747 4.661839 1.451051 59 1 0 -5.008350 5.149283 -0.016195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661216 0.0749099 0.0686848 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4704853221 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000003 0.000080 0.000113 Rot= 1.000000 -0.000024 0.000019 -0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96692773 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95302731D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73700313D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287272 -0.000439898 0.000118356 2 6 -0.000195641 -0.000099044 -0.000707155 3 6 0.000362315 0.000640425 0.000669791 4 6 0.000724718 0.000191358 -0.000010805 5 6 0.000372483 -0.000237434 0.000317423 6 6 0.000146286 0.000156174 0.000116118 7 1 -0.000179015 -0.000119506 -0.000011329 8 1 -0.000627563 -0.000216093 -0.000037571 9 1 0.000041380 0.000048492 -0.000036083 10 1 0.000169698 0.000314563 -0.000415785 11 1 -0.000610015 -0.000249751 -0.000003185 12 1 0.000024896 -0.000034069 -0.000017684 13 6 -0.000720224 0.000034661 0.000045940 14 1 0.000616679 0.000190716 -0.000094849 15 1 0.000105572 0.000014778 0.000032656 16 1 -0.000016999 -0.000067797 0.000075997 17 6 -0.000044393 -0.000210286 -0.000892431 18 1 -0.000032408 -0.000130448 0.000138718 19 1 0.000016063 0.000015119 -0.000071496 20 1 0.000315695 0.000323533 0.000663316 21 6 0.000241303 -0.000204006 -0.001002077 22 1 -0.000233431 0.000150502 0.000071444 23 1 -0.000254436 -0.000113386 0.000445809 24 1 0.000228514 -0.000114972 0.000383335 25 6 -0.000084622 0.000081719 0.000120120 26 1 0.000080623 -0.000052558 -0.000074773 27 1 0.000000889 0.000071548 0.000028513 28 6 0.000075414 0.000171619 0.000062674 29 1 -0.000053009 -0.000157799 -0.000080087 30 1 0.000037919 -0.000035037 0.000002663 31 6 -0.000024372 0.000072666 0.000052031 32 1 -0.000006480 -0.000003093 0.000002151 33 6 -0.000069454 0.000113422 0.000090654 34 6 -0.000027682 -0.000099488 0.000099439 35 1 0.000082829 0.000047605 0.000118761 36 1 0.000065743 -0.000101791 -0.000081638 37 1 -0.000026038 0.000065709 -0.000154176 38 6 0.000080412 0.000144511 0.000008433 39 1 0.000004286 -0.000037631 -0.000037995 40 7 0.000048226 0.000652053 -0.000407078 41 1 -0.000082010 0.000132500 0.000031340 42 1 0.000014592 -0.000100014 -0.000020943 43 6 0.000004546 -0.000061536 0.000040608 44 1 -0.000022585 0.000021257 -0.000051438 45 1 -0.000020833 0.000055514 0.000027008 46 6 0.000072986 0.000002689 0.000027246 47 6 0.000052475 0.000170483 0.000226250 48 1 0.000146338 0.000126942 -0.000093119 49 1 -0.000040132 -0.000226990 0.000133258 50 1 -0.000211739 0.000008420 -0.000225469 51 6 -0.000067170 -0.000053489 0.000012918 52 1 0.000039494 -0.000015317 0.000034034 53 6 -0.000073089 0.000020185 0.000010700 54 1 0.000015795 -0.000005979 -0.000022004 55 1 0.000046934 -0.000053140 0.000026534 56 17 -0.000073779 -0.000109006 -0.000140544 57 1 0.000211546 -0.000023638 0.000078581 58 1 -0.000019912 -0.000060193 0.000032662 59 1 -0.000342347 -0.000605773 0.000344237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002077 RMS 0.000238866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 235 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15645 NET REACTION COORDINATE UP TO THIS POINT = 37.50525 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.764940 0.659988 0.592046 2 6 0 -2.897104 -0.704058 0.146712 3 6 0 -3.633465 -1.138308 -1.011527 4 6 0 -3.536572 -0.327268 -2.225740 5 6 0 -4.306373 1.002613 -1.878282 6 6 0 -3.754836 1.612355 -0.605840 7 1 0 -1.947326 -0.258103 -0.170908 8 1 0 -2.499893 -0.058553 -2.440312 9 1 0 -3.990155 -0.807796 -3.094345 10 1 0 -4.175777 1.668202 -2.735932 11 1 0 -5.377466 0.791262 -1.799907 12 1 0 -2.729113 1.959496 -0.779362 13 6 0 -3.004054 1.284188 1.759939 14 1 0 -1.965940 1.508477 1.500309 15 1 0 -3.499315 2.225723 2.014955 16 1 0 -3.019319 0.653047 2.650244 17 6 0 -5.184881 0.316825 1.036694 18 1 0 -5.196500 -0.418532 1.845410 19 1 0 -5.653385 1.226800 1.419896 20 1 0 -5.821696 -0.056900 0.233259 21 6 0 -4.577513 -2.264512 -0.977902 22 1 0 -4.010691 -3.136670 -1.344742 23 1 0 -4.932670 -2.514891 0.021857 24 1 0 -5.404912 -2.131781 -1.676854 25 6 0 -2.654899 -1.720809 1.271314 26 1 0 -3.383032 -1.600163 2.077984 27 1 0 -2.802783 -2.734797 0.888250 28 6 0 -1.232921 -1.628804 1.858560 29 1 0 -1.109460 -0.679398 2.384435 30 1 0 -1.148452 -2.415687 2.618293 31 6 0 0.737410 -0.775977 0.636526 32 1 0 0.586640 0.127560 1.230408 33 6 0 -0.121978 -1.788017 0.846379 34 6 0 -0.048627 -3.124564 0.162644 35 1 0 -0.920690 -3.304661 -0.478880 36 1 0 0.836974 -3.232032 -0.462817 37 1 0 -0.035559 -3.933474 0.901171 38 6 0 1.936742 -0.722483 -0.259585 39 1 0 1.830515 0.124068 -0.950643 40 7 0 -5.495052 4.401048 0.472346 41 1 0 -4.347608 2.498005 -0.328142 42 1 0 2.015865 -1.620391 -0.877138 43 6 0 3.232204 -0.515680 0.550971 44 1 0 3.096210 0.336924 1.224300 45 1 0 3.386330 -1.396280 1.187700 46 6 0 4.459068 -0.290450 -0.297655 47 6 0 4.905721 -1.462752 -1.124339 48 1 0 5.897678 -1.329723 -1.557043 49 1 0 4.933454 -2.368815 -0.508447 50 1 0 4.209281 -1.659130 -1.948363 51 6 0 5.075100 0.901783 -0.260438 52 1 0 4.677513 1.666433 0.404163 53 6 0 6.285923 1.309605 -1.019442 54 1 0 6.137542 2.267599 -1.519261 55 1 0 6.603377 0.576458 -1.757588 56 17 0 7.694966 1.564438 0.091722 57 1 0 -6.459503 4.429303 0.158636 58 1 0 -5.505942 4.661934 1.453139 59 1 0 -5.013015 5.147254 -0.016044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661934 0.0749124 0.0686913 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5680919509 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 -0.000039 0.000008 Rot= 1.000000 -0.000003 0.000008 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96692866 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98261900D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73632978D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106731 0.000496386 -0.000104250 2 6 0.000040695 0.000044363 0.000827289 3 6 -0.000179462 -0.000765129 -0.000823676 4 6 -0.000538515 -0.000131711 -0.000067920 5 6 -0.000428998 0.000289617 -0.000492687 6 6 -0.000219530 -0.000025037 -0.000006000 7 1 0.000279736 0.000122158 -0.000056061 8 1 0.000557549 0.000153302 0.000029842 9 1 -0.000066351 -0.000008675 0.000168421 10 1 -0.000208469 -0.000357153 0.000440647 11 1 0.000743618 0.000315729 0.000034013 12 1 -0.000065296 0.000015779 -0.000015353 13 6 0.000623791 -0.000108225 -0.000023378 14 1 -0.000691722 -0.000208914 0.000085139 15 1 -0.000073583 0.000049773 -0.000044234 16 1 0.000050679 0.000042591 -0.000033576 17 6 0.000013606 -0.000093704 0.000913652 18 1 0.000052629 0.000244063 -0.000199755 19 1 0.000040717 0.000080473 0.000100082 20 1 -0.000309697 -0.000324241 -0.000710879 21 6 0.000154658 0.000420567 0.001153500 22 1 0.000322053 -0.000323762 -0.000151999 23 1 0.000232974 0.000111940 -0.000377035 24 1 -0.000511697 0.000207049 -0.000538834 25 6 0.000143686 -0.000136727 -0.000139964 26 1 -0.000070882 0.000075205 0.000037656 27 1 0.000006365 -0.000015088 -0.000008470 28 6 -0.000147256 -0.000082799 -0.000075408 29 1 0.000063728 0.000204006 0.000115897 30 1 -0.000056343 -0.000023705 -0.000005102 31 6 0.000092887 0.000084134 -0.000069354 32 1 -0.000007721 -0.000036402 -0.000011468 33 6 0.000073137 0.000010898 -0.000083639 34 6 0.000123350 -0.000019638 -0.000139637 35 1 -0.000013647 0.000042198 0.000076647 36 1 -0.000092283 0.000025329 0.000077105 37 1 -0.000027407 -0.000049594 0.000046405 38 6 -0.000025200 -0.000080914 0.000003049 39 1 -0.000017748 -0.000015403 -0.000037180 40 7 -0.000531146 -0.000753523 0.000700311 41 1 0.000151913 -0.000232579 -0.000042626 42 1 0.000002133 0.000061117 0.000058981 43 6 -0.000030531 0.000060180 0.000042417 44 1 -0.000005340 0.000042282 0.000008930 45 1 0.000006064 0.000003717 0.000032799 46 6 -0.000044781 0.000019388 0.000120471 47 6 -0.000035453 -0.000385752 -0.000243074 48 1 -0.000458040 -0.000041396 0.000159298 49 1 0.000032966 0.000408927 -0.000374945 50 1 0.000373823 -0.000006120 0.000361665 51 6 0.000047164 0.000078511 0.000085539 52 1 0.000035073 -0.000051948 -0.000042839 53 6 0.000019142 -0.000130191 0.000015197 54 1 -0.000007386 0.000029868 -0.000004849 55 1 0.000007048 -0.000020776 -0.000011809 56 17 0.000035858 -0.000021250 -0.000102499 57 1 -0.000087927 0.000008004 -0.000036666 58 1 0.000055833 -0.000015657 -0.000258950 59 1 0.000462808 0.000718459 -0.000360834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153500 RMS 0.000276610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 236 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15628 NET REACTION COORDINATE UP TO THIS POINT = 37.66153 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765880 0.661046 0.592281 2 6 0 -2.896002 -0.703311 0.147710 3 6 0 -3.631395 -1.138611 -1.012880 4 6 0 -3.535355 -0.326740 -2.226348 5 6 0 -4.305785 1.003058 -1.878760 6 6 0 -3.754982 1.612719 -0.605893 7 1 0 -1.944994 -0.257502 -0.168958 8 1 0 -2.497590 -0.056971 -2.439669 9 1 0 -3.989351 -0.807571 -3.093903 10 1 0 -4.177806 1.667703 -2.735746 11 1 0 -5.374994 0.793027 -1.797899 12 1 0 -2.729660 1.961154 -0.778884 13 6 0 -3.004987 1.284692 1.760315 14 1 0 -1.968566 1.507337 1.499476 15 1 0 -3.500550 2.226571 2.014608 16 1 0 -3.019930 0.654055 2.650813 17 6 0 -5.186079 0.316304 1.036718 18 1 0 -5.196199 -0.417797 1.845209 19 1 0 -5.655749 1.226374 1.418921 20 1 0 -5.820775 -0.060040 0.230319 21 6 0 -4.576043 -2.262360 -0.977693 22 1 0 -4.006580 -3.135701 -1.342437 23 1 0 -4.931544 -2.511357 0.021187 24 1 0 -5.402361 -2.130136 -1.681066 25 6 0 -2.654428 -1.720864 1.271321 26 1 0 -3.383206 -1.599657 2.077765 27 1 0 -2.801650 -2.734820 0.888130 28 6 0 -1.233025 -1.628018 1.858860 29 1 0 -1.109019 -0.677926 2.384286 30 1 0 -1.148877 -2.414497 2.619023 31 6 0 0.737730 -0.776694 0.635729 32 1 0 0.586948 0.127654 1.228270 33 6 0 -0.122044 -1.788237 0.846618 34 6 0 -0.050647 -3.124945 0.162726 35 1 0 -0.919119 -3.298624 -0.485378 36 1 0 0.838930 -3.237054 -0.455842 37 1 0 -0.048560 -3.934533 0.900517 38 6 0 1.937965 -0.726186 -0.258960 39 1 0 1.830917 0.114108 -0.957696 40 7 0 -5.501169 4.396806 0.473182 41 1 0 -4.348417 2.497223 -0.328814 42 1 0 2.021213 -1.628970 -0.868558 43 6 0 3.230700 -0.509756 0.552652 44 1 0 3.091611 0.348234 1.218501 45 1 0 3.385452 -1.384765 1.197004 46 6 0 4.457953 -0.288612 -0.295929 47 6 0 4.900238 -1.460248 -1.126182 48 1 0 5.898799 -1.334418 -1.544020 49 1 0 4.909823 -2.371688 -0.518640 50 1 0 4.213684 -1.641361 -1.961311 51 6 0 5.078048 0.901445 -0.258214 52 1 0 4.683982 1.667063 0.407160 53 6 0 6.288652 1.305348 -1.019406 54 1 0 6.140372 2.261382 -1.523143 55 1 0 6.605228 0.568926 -1.754859 56 17 0 7.698020 1.563872 0.090326 57 1 0 -6.465593 4.423032 0.158581 58 1 0 -5.513168 4.658879 1.453230 59 1 0 -5.019991 5.146319 -0.014891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3664373 0.0748847 0.0686795 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6195637967 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000163 0.000023 -0.000022 Rot= 1.000000 0.000017 0.000008 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96693821 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98190522D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73677534D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263918 -0.000177825 -0.000044666 2 6 -0.000130901 -0.000005432 -0.000413384 3 6 0.000265514 0.000566882 0.000547750 4 6 0.000250563 0.000198978 0.000154479 5 6 0.000435518 -0.000103045 0.000431516 6 6 0.000039418 -0.000122847 -0.000188221 7 1 -0.000193777 0.000026189 0.000040726 8 1 -0.000145962 -0.000026806 -0.000057576 9 1 -0.000047492 -0.000077545 -0.000242657 10 1 0.000108373 0.000212911 -0.000224646 11 1 -0.000475641 -0.000196960 -0.000036869 12 1 -0.000003955 -0.000034362 0.000049020 13 6 -0.000460845 -0.000030302 -0.000002586 14 1 0.000337781 0.000154278 -0.000027050 15 1 0.000101835 -0.000057519 -0.000004074 16 1 -0.000014852 -0.000033392 0.000008014 17 6 -0.000135073 0.000118254 -0.000680522 18 1 -0.000052121 -0.000221968 0.000238703 19 1 0.000006303 -0.000091956 -0.000050237 20 1 0.000164547 0.000164665 0.000390958 21 6 -0.000131546 -0.000534593 -0.000852996 22 1 -0.000303928 0.000260341 0.000098532 23 1 -0.000101362 -0.000025048 0.000164975 24 1 0.000356982 -0.000131512 0.000438724 25 6 -0.000126578 0.000205510 0.000138287 26 1 0.000070789 -0.000065271 -0.000072797 27 1 -0.000037908 -0.000041129 -0.000020390 28 6 0.000090412 0.000053409 0.000031932 29 1 -0.000031880 -0.000042121 -0.000023663 30 1 0.000021615 -0.000008409 0.000017911 31 6 -0.000043760 -0.000078292 -0.000006850 32 1 0.000013719 0.000000912 0.000002150 33 6 0.000045294 0.000007896 0.000001272 34 6 -0.000049607 0.000095643 0.000042396 35 1 0.000013254 -0.000019570 -0.000008976 36 1 -0.000006785 0.000001495 -0.000033785 37 1 0.000014345 -0.000063821 0.000070448 38 6 -0.000073637 -0.000036977 -0.000030560 39 1 -0.000031623 -0.000025473 0.000048653 40 7 0.000217844 0.000452474 -0.000409118 41 1 -0.000085218 0.000152792 0.000054735 42 1 -0.000020548 0.000003255 -0.000028070 43 6 0.000032142 0.000079687 0.000051331 44 1 0.000009072 0.000006537 0.000034878 45 1 0.000029496 -0.000007573 -0.000007704 46 6 -0.000043602 0.000059444 0.000058344 47 6 -0.000109835 -0.000152392 -0.000031309 48 1 -0.000037574 -0.000085233 -0.000038847 49 1 0.000011558 0.000209355 -0.000137726 50 1 0.000093682 -0.000020699 0.000185089 51 6 0.000048923 0.000006937 0.000015927 52 1 0.000005413 0.000010113 -0.000016508 53 6 0.000085780 -0.000097611 -0.000014019 54 1 0.000027713 0.000015227 0.000009403 55 1 -0.000006699 0.000058499 0.000046263 56 17 0.000063986 -0.000015136 -0.000121881 57 1 0.000052158 0.000043785 0.000013945 58 1 -0.000041560 -0.000024687 0.000179415 59 1 -0.000333681 -0.000509962 0.000261910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852996 RMS 0.000186181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 237 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14925 NET REACTION COORDINATE UP TO THIS POINT = 37.81078 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765564 0.660728 0.591362 2 6 0 -2.896608 -0.701786 0.147113 3 6 0 -3.629651 -1.137092 -1.014099 4 6 0 -3.531954 -0.324447 -2.227058 5 6 0 -4.304660 1.003593 -1.878966 6 6 0 -3.755683 1.613385 -0.606083 7 1 0 -1.946381 -0.254316 -0.168257 8 1 0 -2.494468 -0.052824 -2.438566 9 1 0 -3.983149 -0.805057 -3.097109 10 1 0 -4.175804 1.669755 -2.735644 11 1 0 -5.374763 0.790703 -1.800765 12 1 0 -2.730604 1.962998 -0.777977 13 6 0 -3.006791 1.284801 1.760204 14 1 0 -1.969573 1.510318 1.500969 15 1 0 -3.503382 2.225456 2.015268 16 1 0 -3.021467 0.653392 2.650309 17 6 0 -5.186239 0.315532 1.034048 18 1 0 -5.198031 -0.418198 1.844219 19 1 0 -5.656831 1.225425 1.414781 20 1 0 -5.820476 -0.061350 0.229062 21 6 0 -4.572090 -2.264781 -0.982594 22 1 0 -4.001763 -3.136541 -1.345398 23 1 0 -4.929719 -2.513809 0.016103 24 1 0 -5.397021 -2.134689 -1.685313 25 6 0 -2.655574 -1.719063 1.271212 26 1 0 -3.384954 -1.598990 2.076712 27 1 0 -2.802562 -2.733124 0.887564 28 6 0 -1.234473 -1.626455 1.860020 29 1 0 -1.110855 -0.675832 2.384379 30 1 0 -1.151376 -2.412198 2.621206 31 6 0 0.737525 -0.777536 0.637899 32 1 0 0.586817 0.127490 1.229499 33 6 0 -0.122784 -1.788410 0.848976 34 6 0 -0.051944 -3.125678 0.166360 35 1 0 -0.917516 -3.297250 -0.486046 36 1 0 0.840164 -3.240837 -0.448063 37 1 0 -0.055857 -3.935001 0.904735 38 6 0 1.937826 -0.728186 -0.256443 39 1 0 1.828157 0.108053 -0.959495 40 7 0 -5.508396 4.393546 0.478040 41 1 0 -4.350802 2.497147 -0.328192 42 1 0 2.023480 -1.633841 -0.861426 43 6 0 3.230133 -0.503948 0.554171 44 1 0 3.089612 0.358048 1.214746 45 1 0 3.386835 -1.374532 1.204126 46 6 0 4.457099 -0.286397 -0.295795 47 6 0 4.893922 -1.460024 -1.126379 48 1 0 5.891053 -1.338221 -1.548639 49 1 0 4.902958 -2.370562 -0.518333 50 1 0 4.203809 -1.640393 -1.958153 51 6 0 5.081344 0.901507 -0.258904 52 1 0 4.690547 1.668978 0.406288 53 6 0 6.292783 1.301001 -1.021104 54 1 0 6.145974 2.255011 -1.529194 55 1 0 6.609300 0.561111 -1.752898 56 17 0 7.701208 1.563236 0.088297 57 1 0 -6.472067 4.419055 0.161130 58 1 0 -5.523217 4.653143 1.459181 59 1 0 -5.027157 5.142550 -0.007964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665325 0.0748528 0.0686636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6158006094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000192 -0.000054 0.000074 Rot= 1.000000 0.000017 0.000009 -0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694636 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98814604D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73457849D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295141 0.000110275 0.000011923 2 6 0.000028346 -0.000018451 0.000150539 3 6 -0.000072516 -0.000471610 -0.000319079 4 6 -0.000015735 -0.000114598 -0.000175079 5 6 -0.000298619 0.000098445 -0.000373057 6 6 -0.000076381 0.000095031 0.000212492 7 1 0.000123235 -0.000057514 -0.000055150 8 1 -0.000010256 -0.000030478 0.000032407 9 1 0.000047670 0.000102473 0.000231378 10 1 -0.000072566 -0.000128952 0.000110723 11 1 0.000306290 0.000133307 0.000017405 12 1 -0.000009627 0.000022004 -0.000032244 13 6 0.000294741 -0.000066091 0.000083743 14 1 -0.000235365 -0.000079251 0.000040564 15 1 -0.000100752 0.000143310 0.000008199 16 1 0.000015205 0.000014613 -0.000057816 17 6 0.000053080 -0.000145820 0.000525668 18 1 0.000055460 0.000205715 -0.000239634 19 1 -0.000025106 0.000087280 0.000049740 20 1 -0.000104921 -0.000121637 -0.000291441 21 6 0.000377388 0.000517090 0.000707956 22 1 0.000249116 -0.000280349 -0.000140666 23 1 0.000057133 0.000005556 -0.000108153 24 1 -0.000392615 0.000171745 -0.000392792 25 6 0.000096011 -0.000200619 -0.000159322 26 1 -0.000090539 0.000072425 0.000103325 27 1 0.000043045 0.000071775 0.000030511 28 6 -0.000074541 0.000000193 0.000008453 29 1 0.000020333 -0.000003406 0.000013242 30 1 -0.000012336 0.000036032 -0.000030133 31 6 0.000015827 0.000033455 0.000044668 32 1 -0.000004632 -0.000021881 -0.000012884 33 6 -0.000052183 0.000002099 0.000054959 34 6 0.000009945 -0.000055083 0.000079345 35 1 -0.000055441 -0.000023934 -0.000019984 36 1 -0.000001796 0.000008936 0.000005268 37 1 0.000028032 0.000038021 -0.000027509 38 6 0.000057460 -0.000054968 0.000062880 39 1 0.000019770 0.000042563 -0.000004866 40 7 -0.000419113 -0.000417593 0.000444025 41 1 0.000108688 -0.000111160 -0.000046964 42 1 -0.000006692 0.000013735 -0.000008538 43 6 -0.000034806 0.000114325 0.000002824 44 1 0.000005294 -0.000060418 -0.000029467 45 1 -0.000015256 -0.000020688 -0.000038812 46 6 0.000006012 0.000015395 -0.000011156 47 6 -0.000035953 0.000072327 0.000017814 48 1 0.000007512 0.000020414 0.000003234 49 1 0.000033827 -0.000048564 0.000088990 50 1 -0.000059727 -0.000020095 -0.000055937 51 6 0.000021787 0.000000778 -0.000008296 52 1 -0.000024697 -0.000015957 -0.000023631 53 6 0.000043426 -0.000026793 -0.000028883 54 1 -0.000011241 -0.000008875 0.000009063 55 1 -0.000007225 -0.000001572 -0.000025030 56 17 0.000165905 -0.000013835 -0.000029403 57 1 0.000052826 0.000016802 0.000030515 58 1 0.000037457 -0.000029056 -0.000299606 59 1 0.000234955 0.000383132 -0.000136320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707956 RMS 0.000155948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 238 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15451 NET REACTION COORDINATE UP TO THIS POINT = 37.96529 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768744 0.661453 0.591254 2 6 0 -2.895479 -0.701306 0.147185 3 6 0 -3.626265 -1.136338 -1.015410 4 6 0 -3.528032 -0.322894 -2.227806 5 6 0 -4.303201 1.004570 -1.881292 6 6 0 -3.757191 1.614180 -0.606050 7 1 0 -1.944452 -0.253739 -0.166470 8 1 0 -2.490825 -0.050440 -2.438016 9 1 0 -3.978018 -0.803464 -3.097367 10 1 0 -4.174265 1.670506 -2.737530 11 1 0 -5.372428 0.791184 -1.804046 12 1 0 -2.732242 1.965074 -0.776160 13 6 0 -3.011696 1.285978 1.761493 14 1 0 -1.975514 1.513537 1.502722 15 1 0 -3.511825 2.225688 2.016639 16 1 0 -3.025593 0.653727 2.650842 17 6 0 -5.189344 0.314040 1.032308 18 1 0 -5.199861 -0.418346 1.842176 19 1 0 -5.662551 1.223794 1.410828 20 1 0 -5.820631 -0.065723 0.224839 21 6 0 -4.568366 -2.262072 -0.984874 22 1 0 -3.994182 -3.133752 -1.346493 23 1 0 -4.928998 -2.512438 0.011943 24 1 0 -5.391137 -2.132294 -1.693157 25 6 0 -2.655789 -1.719273 1.270948 26 1 0 -3.386231 -1.598183 2.076111 27 1 0 -2.801831 -2.733101 0.887406 28 6 0 -1.235518 -1.625863 1.861065 29 1 0 -1.112345 -0.674871 2.384981 30 1 0 -1.153030 -2.410766 2.622973 31 6 0 0.737345 -0.777328 0.639725 32 1 0 0.585782 0.127849 1.230733 33 6 0 -0.123017 -1.788310 0.850951 34 6 0 -0.051387 -3.126556 0.169948 35 1 0 -0.918221 -3.301245 -0.480124 36 1 0 0.839646 -3.241193 -0.445997 37 1 0 -0.052025 -3.934370 0.909778 38 6 0 1.937465 -0.727724 -0.255116 39 1 0 1.826533 0.107773 -0.958984 40 7 0 -5.514419 4.390097 0.482443 41 1 0 -4.352762 2.497291 -0.329391 42 1 0 2.023038 -1.634017 -0.859126 43 6 0 3.230258 -0.501226 0.553775 44 1 0 3.089933 0.361876 1.212656 45 1 0 3.387633 -1.370529 1.205256 46 6 0 4.457026 -0.285497 -0.297208 47 6 0 4.891448 -1.461849 -1.124699 48 1 0 5.877404 -1.333502 -1.569763 49 1 0 4.923762 -2.365171 -0.506828 50 1 0 4.185712 -1.659543 -1.939104 51 6 0 5.083135 0.901513 -0.261706 52 1 0 4.692532 1.670503 0.401673 53 6 0 6.296022 1.298472 -1.023173 54 1 0 6.150847 2.251364 -1.533785 55 1 0 6.612975 0.556546 -1.752712 56 17 0 7.703627 1.562248 0.087121 57 1 0 -6.476804 4.416244 0.161728 58 1 0 -5.533704 4.647172 1.463734 59 1 0 -5.032117 5.143797 0.001698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665962 0.0748166 0.0686436 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4400511305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000141 -0.000007 0.000066 Rot= 1.000000 0.000018 0.000009 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694972 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99047409D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73778586D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256385 -0.000066009 -0.000058362 2 6 0.000042720 0.000113197 0.000083764 3 6 0.000085282 0.000544873 0.000129882 4 6 -0.000024447 0.000219647 0.000230749 5 6 0.000320807 -0.000100288 0.000405889 6 6 0.000058991 -0.000109969 -0.000318014 7 1 -0.000116081 0.000086766 0.000068344 8 1 0.000147494 0.000054197 -0.000040292 9 1 -0.000119935 -0.000173799 -0.000308511 10 1 0.000069657 0.000099635 -0.000050155 11 1 -0.000219633 -0.000096089 -0.000014633 12 1 0.000016373 -0.000050449 0.000025970 13 6 -0.000471050 0.000165327 -0.000044542 14 1 0.000153328 0.000081358 -0.000003819 15 1 0.000242473 -0.000276560 -0.000061179 16 1 -0.000008167 -0.000022514 0.000022140 17 6 -0.000116520 0.000084475 -0.000781481 18 1 -0.000072549 -0.000265308 0.000304796 19 1 0.000030094 -0.000083570 -0.000017986 20 1 0.000159698 0.000169126 0.000378772 21 6 -0.000333022 -0.000672205 -0.001006561 22 1 -0.000351797 0.000265562 0.000126040 23 1 -0.000030115 0.000018971 0.000126256 24 1 0.000448947 -0.000146889 0.000554823 25 6 -0.000158590 0.000337782 0.000237562 26 1 0.000142983 -0.000099856 -0.000154896 27 1 -0.000073448 -0.000119208 -0.000043854 28 6 0.000046685 0.000056775 0.000049230 29 1 -0.000014829 0.000000523 -0.000023522 30 1 0.000021243 -0.000053332 0.000018111 31 6 -0.000044184 -0.000070312 -0.000003333 32 1 0.000015692 0.000032331 0.000006822 33 6 0.000049445 -0.000008177 0.000006816 34 6 -0.000029205 0.000067779 0.000075313 35 1 0.000018844 0.000027349 0.000016268 36 1 0.000028050 0.000014065 -0.000043856 37 1 0.000018991 -0.000044619 0.000033290 38 6 -0.000080960 -0.000005525 0.000014974 39 1 -0.000006416 -0.000010255 -0.000001109 40 7 0.000272222 0.000596523 -0.000431736 41 1 -0.000151490 0.000129219 0.000070444 42 1 -0.000002219 0.000030972 0.000002575 43 6 0.000008480 0.000031312 0.000012037 44 1 0.000007747 0.000025093 0.000040647 45 1 0.000004362 -0.000019114 0.000002247 46 6 -0.000012537 0.000017332 -0.000032146 47 6 -0.000155567 0.000073458 0.000084467 48 1 0.000178662 0.000072469 -0.000020847 49 1 0.000050551 -0.000168738 0.000088175 50 1 -0.000024494 -0.000015778 -0.000108733 51 6 0.000035313 -0.000030505 -0.000086170 52 1 -0.000024684 0.000027871 0.000053319 53 6 0.000032592 -0.000066147 -0.000054300 54 1 -0.000030981 0.000006325 0.000024210 55 1 -0.000000859 0.000013655 -0.000017049 56 17 0.000077692 -0.000043248 -0.000039663 57 1 0.000003379 0.000005793 -0.000005422 58 1 -0.000026800 -0.000048118 0.000181344 59 1 -0.000344606 -0.000603177 0.000296898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006561 RMS 0.000194537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 20 Point Number: 239 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15968 NET REACTION COORDINATE UP TO THIS POINT = 38.12497 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769016 0.661311 0.591189 2 6 0 -2.896661 -0.698778 0.148179 3 6 0 -3.625744 -1.134968 -1.016761 4 6 0 -3.526351 -0.320517 -2.228147 5 6 0 -4.303198 1.004962 -1.880007 6 6 0 -3.758313 1.615105 -0.605587 7 1 0 -1.945980 -0.249735 -0.164130 8 1 0 -2.488190 -0.045540 -2.435295 9 1 0 -3.973450 -0.801214 -3.100500 10 1 0 -4.174475 1.672201 -2.735613 11 1 0 -5.372477 0.789577 -1.803779 12 1 0 -2.733733 1.967214 -0.775135 13 6 0 -3.013799 1.286066 1.761977 14 1 0 -1.977053 1.514405 1.504405 15 1 0 -3.512530 2.224519 2.017299 16 1 0 -3.027679 0.653778 2.651598 17 6 0 -5.189747 0.312786 1.030726 18 1 0 -5.202365 -0.421754 1.840340 19 1 0 -5.662713 1.221460 1.410710 20 1 0 -5.821764 -0.064583 0.224473 21 6 0 -4.566030 -2.265013 -0.989743 22 1 0 -3.992880 -3.135111 -1.351380 23 1 0 -4.925926 -2.515594 0.007493 24 1 0 -5.388629 -2.135894 -1.694501 25 6 0 -2.656612 -1.717127 1.271536 26 1 0 -3.386447 -1.598203 2.076524 27 1 0 -2.803553 -2.731003 0.886967 28 6 0 -1.235879 -1.625107 1.861766 29 1 0 -1.112705 -0.674303 2.385921 30 1 0 -1.154072 -2.410746 2.623177 31 6 0 0.736763 -0.775773 0.640709 32 1 0 0.585007 0.129497 1.231927 33 6 0 -0.122870 -1.787348 0.852052 34 6 0 -0.048814 -3.125781 0.172313 35 1 0 -0.920166 -3.307255 -0.469767 36 1 0 0.837528 -3.234990 -0.451515 37 1 0 -0.037062 -3.932647 0.913380 38 6 0 1.936557 -0.724718 -0.254517 39 1 0 1.826333 0.113595 -0.955126 40 7 0 -5.518679 4.388702 0.483684 41 1 0 -4.357130 2.496907 -0.328033 42 1 0 2.020317 -1.628590 -0.862052 43 6 0 3.230811 -0.503156 0.553638 44 1 0 3.093076 0.357960 1.215793 45 1 0 3.387146 -1.375081 1.201836 46 6 0 4.457439 -0.286824 -0.297973 47 6 0 4.894852 -1.464175 -1.121953 48 1 0 5.868251 -1.322054 -1.591254 49 1 0 4.959238 -2.359814 -0.493607 50 1 0 4.174274 -1.685222 -1.918058 51 6 0 5.082622 0.900813 -0.263332 52 1 0 4.690807 1.669812 0.399679 53 6 0 6.295537 1.299243 -1.024245 54 1 0 6.149754 2.253564 -1.531833 55 1 0 6.612366 0.559642 -1.756132 56 17 0 7.704180 1.560500 0.085847 57 1 0 -6.480083 4.416700 0.160261 58 1 0 -5.539966 4.643284 1.465964 59 1 0 -5.033125 5.138766 0.004619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3666738 0.0747983 0.0686336 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3389479892 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000026 0.000002 0.000117 Rot= 1.000000 -0.000002 0.000003 -0.000022 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694625 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97412754D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73461498D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125901 -0.000010885 0.000033533 2 6 -0.000257633 -0.000232074 -0.000456639 3 6 0.000156798 -0.000418636 0.000210478 4 6 0.000437018 -0.000115823 -0.000255965 5 6 -0.000107739 0.000170247 -0.000324038 6 6 -0.000343315 0.000134176 0.000352555 7 1 0.000004328 -0.000100539 -0.000091984 8 1 -0.000417516 -0.000148311 0.000025349 9 1 0.000107892 0.000198212 0.000321677 10 1 -0.000058268 -0.000053015 -0.000006258 11 1 0.000016714 0.000047131 0.000007940 12 1 -0.000018644 0.000056696 0.000018549 13 6 0.000433382 -0.000532436 0.000075725 14 1 -0.000054310 -0.000050662 0.000001348 15 1 -0.000377056 0.000617415 0.000128070 16 1 -0.000016612 0.000013554 -0.000131571 17 6 0.000052173 -0.000210531 0.000588720 18 1 0.000125699 0.000297306 -0.000290169 19 1 -0.000118194 0.000210199 0.000148417 20 1 -0.000147234 -0.000177319 -0.000431818 21 6 0.000801052 0.000782011 0.000953755 22 1 0.000340048 -0.000370436 -0.000193422 23 1 -0.000028312 -0.000042862 0.000036123 24 1 -0.000662694 0.000231232 -0.000631369 25 6 0.000183357 -0.000367631 -0.000287828 26 1 -0.000170542 0.000146397 0.000191769 27 1 0.000084132 0.000160460 0.000057040 28 6 -0.000078775 -0.000015171 -0.000020382 29 1 0.000020985 -0.000001492 0.000039207 30 1 -0.000004835 0.000040422 -0.000016524 31 6 0.000011398 0.000168801 0.000089402 32 1 -0.000020264 -0.000092386 -0.000062478 33 6 -0.000017386 0.000121681 0.000044144 34 6 0.000052422 -0.000076934 -0.000003475 35 1 0.000009690 0.000014202 0.000059643 36 1 -0.000024724 -0.000027892 0.000011553 37 1 -0.000021782 0.000032851 -0.000054449 38 6 -0.000034461 0.000109087 -0.000000243 39 1 -0.000022790 -0.000014678 0.000004386 40 7 -0.000596755 -0.000757856 0.000589800 41 1 0.000313173 -0.000233614 -0.000112498 42 1 -0.000008144 -0.000073022 -0.000038490 43 6 0.000079273 -0.000004404 0.000016437 44 1 -0.000013622 -0.000016798 -0.000011239 45 1 0.000020898 -0.000000139 0.000025617 46 6 -0.000038818 0.000041694 0.000035565 47 6 0.000059152 -0.000381017 -0.000084666 48 1 -0.000225226 -0.000079929 0.000142142 49 1 -0.000065426 0.000313980 -0.000316312 50 1 0.000313302 0.000062348 0.000270284 51 6 -0.000032590 0.000021997 0.000009367 52 1 0.000032400 -0.000055378 -0.000036013 53 6 -0.000015834 0.000008325 0.000023519 54 1 0.000006440 0.000045628 -0.000015783 55 1 0.000000085 -0.000008318 0.000006327 56 17 -0.000038243 -0.000091831 -0.000090355 57 1 0.000046621 0.000022454 0.000019458 58 1 0.000049767 0.000002278 -0.000280234 59 1 0.000405444 0.000691233 -0.000293698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953755 RMS 0.000241683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 20 Point Number: 240 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15431 NET REACTION COORDINATE UP TO THIS POINT = 38.27928 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770982 0.661644 0.590440 2 6 0 -2.895132 -0.699140 0.146920 3 6 0 -3.622764 -1.133937 -1.016567 4 6 0 -3.522957 -0.319507 -2.228229 5 6 0 -4.301833 1.005880 -1.882429 6 6 0 -3.759992 1.615572 -0.605849 7 1 0 -1.945089 -0.249242 -0.164888 8 1 0 -2.486349 -0.044960 -2.436187 9 1 0 -3.969828 -0.800213 -3.099491 10 1 0 -4.172123 1.672967 -2.737870 11 1 0 -5.371267 0.789688 -1.808444 12 1 0 -2.735359 1.969327 -0.773340 13 6 0 -3.017319 1.286877 1.762335 14 1 0 -1.981387 1.519068 1.505423 15 1 0 -3.521667 2.224671 2.019096 16 1 0 -3.030415 0.652641 2.650126 17 6 0 -5.191920 0.311453 1.028417 18 1 0 -5.202454 -0.421654 1.837989 19 1 0 -5.668159 1.219764 1.407273 20 1 0 -5.820862 -0.068882 0.219526 21 6 0 -4.562605 -2.261945 -0.989680 22 1 0 -3.986779 -3.131988 -1.351575 23 1 0 -4.925188 -2.514494 0.006224 24 1 0 -5.384404 -2.132781 -1.698747 25 6 0 -2.655661 -1.717125 1.270812 26 1 0 -3.386497 -1.595979 2.075592 27 1 0 -2.801884 -2.730950 0.887269 28 6 0 -1.235817 -1.624067 1.862364 29 1 0 -1.113616 -0.673677 2.387429 30 1 0 -1.153971 -2.409853 2.623492 31 6 0 0.736150 -0.772226 0.641831 32 1 0 0.582538 0.132843 1.232266 33 6 0 -0.122089 -1.784885 0.853425 34 6 0 -0.045733 -3.123979 0.174976 35 1 0 -0.921963 -3.311884 -0.458708 36 1 0 0.835782 -3.229021 -0.456436 37 1 0 -0.022650 -3.929523 0.917240 38 6 0 1.935692 -0.720224 -0.253866 39 1 0 1.827071 0.122049 -0.949813 40 7 0 -5.524186 4.385274 0.487515 41 1 0 -4.357770 2.496760 -0.328944 42 1 0 2.016056 -1.621379 -0.866264 43 6 0 3.231734 -0.506423 0.554167 44 1 0 3.096664 0.351727 1.220660 45 1 0 3.386409 -1.381846 1.198003 46 6 0 4.458091 -0.288882 -0.297602 47 6 0 4.899257 -1.466532 -1.119203 48 1 0 5.868546 -1.318743 -1.594587 49 1 0 4.974761 -2.358664 -0.487711 50 1 0 4.176300 -1.697157 -1.909724 51 6 0 5.081019 0.899969 -0.264067 52 1 0 4.687991 1.668348 0.398853 53 6 0 6.293041 1.300516 -1.025283 54 1 0 6.146847 2.256814 -1.529147 55 1 0 6.608520 0.563462 -1.760321 56 17 0 7.703568 1.557304 0.083547 57 1 0 -6.484416 4.412772 0.160088 58 1 0 -5.550060 4.637367 1.470226 59 1 0 -5.038400 5.141365 0.013656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669653 0.0747928 0.0686411 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4186440813 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000024 0.000109 0.000090 Rot= 1.000000 -0.000013 0.000012 -0.000025 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695145 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96834624D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73874192D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048866 0.000180616 -0.000050189 2 6 0.000206468 0.000197527 0.000635755 3 6 -0.000073399 0.000115818 -0.000447788 4 6 -0.000401530 0.000119400 0.000149308 5 6 -0.000000571 -0.000104691 0.000117154 6 6 0.000421189 -0.000148537 -0.000215940 7 1 0.000162968 0.000137594 0.000037263 8 1 0.000452636 0.000132479 -0.000023084 9 1 -0.000124214 -0.000157006 -0.000205440 10 1 0.000023832 0.000026557 0.000016484 11 1 0.000112564 0.000021363 0.000014729 12 1 -0.000106969 -0.000100049 -0.000029295 13 6 -0.000552055 0.000525191 0.000041077 14 1 -0.000033958 -0.000006679 0.000021161 15 1 0.000452370 -0.000640455 -0.000187840 16 1 0.000052369 -0.000018949 0.000131854 17 6 -0.000142859 0.000046317 -0.000415761 18 1 -0.000097759 -0.000193744 0.000161169 19 1 0.000157682 -0.000166940 -0.000118744 20 1 0.000133060 0.000135471 0.000338136 21 6 -0.000447054 -0.000533426 -0.000585507 22 1 -0.000205894 0.000155197 0.000077223 23 1 0.000079613 0.000073156 -0.000044892 24 1 0.000323632 -0.000077753 0.000390589 25 6 -0.000167515 0.000263879 0.000232804 26 1 0.000135827 -0.000105188 -0.000157927 27 1 -0.000058873 -0.000086649 -0.000032530 28 6 0.000026150 0.000008001 0.000044930 29 1 -0.000006417 0.000064456 0.000007355 30 1 -0.000003655 -0.000022803 0.000010297 31 6 0.000049673 -0.000018847 -0.000083436 32 1 0.000021034 0.000090420 0.000056578 33 6 0.000024693 -0.000049240 -0.000016938 34 6 0.000029445 -0.000027555 -0.000041898 35 1 0.000103370 0.000029285 0.000074276 36 1 -0.000062579 -0.000023490 0.000031791 37 1 -0.000022747 0.000035717 -0.000038268 38 6 0.000019820 0.000007693 0.000007164 39 1 0.000013050 -0.000004906 -0.000029369 40 7 0.000293201 0.000733486 -0.000343539 41 1 -0.000274873 0.000242687 0.000093277 42 1 0.000017369 0.000045915 0.000040734 43 6 -0.000029699 -0.000043828 -0.000006702 44 1 -0.000002677 0.000009168 -0.000011379 45 1 -0.000007184 0.000002226 0.000009840 46 6 -0.000017710 -0.000031591 0.000043150 47 6 0.000113687 -0.000160206 0.000027694 48 1 -0.000074286 -0.000076190 0.000045127 49 1 -0.000082955 0.000155876 -0.000130115 50 1 0.000073843 0.000053950 0.000056905 51 6 -0.000028410 0.000038128 0.000022632 52 1 0.000009080 -0.000008722 -0.000025351 53 6 -0.000024455 0.000044885 -0.000004533 54 1 0.000009931 -0.000009009 -0.000003367 55 1 0.000002298 -0.000004023 0.000011417 56 17 -0.000034704 -0.000092291 -0.000083358 57 1 0.000121636 0.000025475 0.000067649 58 1 -0.000058055 -0.000081919 -0.000073305 59 1 -0.000450572 -0.000723245 0.000390975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733486 RMS 0.000195209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 20 Point Number: 241 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14731 NET REACTION COORDINATE UP TO THIS POINT = 38.42659 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772984 0.662396 0.590664 2 6 0 -2.894963 -0.695763 0.149074 3 6 0 -3.619686 -1.132662 -1.018581 4 6 0 -3.519078 -0.316899 -2.229121 5 6 0 -4.300249 1.006679 -1.882579 6 6 0 -3.761173 1.616887 -0.605174 7 1 0 -1.944081 -0.244186 -0.160050 8 1 0 -2.480856 -0.039523 -2.433185 9 1 0 -3.962967 -0.797958 -3.102525 10 1 0 -4.170225 1.674878 -2.737223 11 1 0 -5.369036 0.788897 -1.810025 12 1 0 -2.737449 1.972294 -0.771425 13 6 0 -3.022139 1.287658 1.764124 14 1 0 -1.985567 1.518769 1.509214 15 1 0 -3.523675 2.224426 2.019309 16 1 0 -3.036085 0.654217 2.652900 17 6 0 -5.193700 0.309472 1.026518 18 1 0 -5.205210 -0.426425 1.834371 19 1 0 -5.670203 1.216199 1.407271 20 1 0 -5.822531 -0.068670 0.217917 21 6 0 -4.558222 -2.263281 -0.994179 22 1 0 -3.982257 -3.132503 -1.355150 23 1 0 -4.919810 -2.515183 0.001723 24 1 0 -5.379068 -2.134150 -1.701995 25 6 0 -2.655515 -1.714618 1.272216 26 1 0 -3.385892 -1.595502 2.076839 27 1 0 -2.801894 -2.728392 0.887685 28 6 0 -1.235108 -1.622012 1.863392 29 1 0 -1.112999 -0.671249 2.388129 30 1 0 -1.153328 -2.407792 2.624580 31 6 0 0.736243 -0.769835 0.641256 32 1 0 0.582720 0.135874 1.231435 33 6 0 -0.121243 -1.783065 0.854168 34 6 0 -0.042733 -3.122964 0.177692 35 1 0 -0.922812 -3.317667 -0.448704 36 1 0 0.834595 -3.223797 -0.460229 37 1 0 -0.008873 -3.926729 0.921906 38 6 0 1.935871 -0.717172 -0.254333 39 1 0 1.829394 0.128571 -0.946433 40 7 0 -5.531369 4.382244 0.489804 41 1 0 -4.363609 2.496722 -0.328635 42 1 0 2.014631 -1.615507 -0.870782 43 6 0 3.232243 -0.509627 0.554762 44 1 0 3.098968 0.345939 1.224912 45 1 0 3.384858 -1.388196 1.194809 46 6 0 4.458930 -0.291086 -0.296231 47 6 0 4.902799 -1.468915 -1.116453 48 1 0 5.878043 -1.325602 -1.580114 49 1 0 4.966332 -2.362560 -0.487032 50 1 0 4.187974 -1.693674 -1.915350 51 6 0 5.079508 0.899087 -0.264153 52 1 0 4.684894 1.667491 0.397676 53 6 0 6.290577 1.300804 -1.026293 54 1 0 6.143913 2.258348 -1.527616 55 1 0 6.604138 0.565305 -1.763748 56 17 0 7.703281 1.554354 0.080669 57 1 0 -6.490872 4.407463 0.161079 58 1 0 -5.559675 4.633577 1.472416 59 1 0 -5.046326 5.136064 0.016394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3671482 0.0747816 0.0686440 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3561878629 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000001 0.000034 0.000138 Rot= 1.000000 -0.000018 0.000013 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695762 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97065435D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73590024D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063419 -0.000204156 0.000108219 2 6 -0.000165573 -0.000162740 -0.000707601 3 6 0.000328400 0.000105259 0.000527762 4 6 0.000562143 0.000009534 -0.000033233 5 6 0.000128415 0.000121644 -0.000053758 6 6 -0.000577678 0.000231884 0.000075811 7 1 -0.000225080 -0.000122714 -0.000035151 8 1 -0.000486139 -0.000151149 0.000001840 9 1 0.000070362 0.000103784 0.000128328 10 1 -0.000029988 -0.000029788 0.000023266 11 1 -0.000147724 -0.000024179 0.000005094 12 1 0.000126845 0.000094292 0.000040570 13 6 0.000420809 -0.000655762 -0.000004041 14 1 0.000077203 -0.000004579 -0.000036331 15 1 -0.000446347 0.000717564 0.000164596 16 1 -0.000053876 -0.000000887 -0.000122236 17 6 0.000047807 -0.000083180 0.000292866 18 1 0.000049211 0.000134832 -0.000078410 19 1 -0.000055969 0.000104082 0.000075783 20 1 -0.000135149 -0.000105348 -0.000324247 21 6 0.000633267 0.000377866 0.000231559 22 1 0.000107380 -0.000154907 -0.000121021 23 1 -0.000167586 -0.000088139 0.000211060 24 1 -0.000400743 0.000052981 -0.000284873 25 6 0.000154825 -0.000134981 -0.000202640 26 1 -0.000109459 0.000085879 0.000150683 27 1 0.000033928 0.000085169 0.000018598 28 6 -0.000010701 0.000041667 -0.000027420 29 1 0.000014608 -0.000033775 -0.000011128 30 1 0.000000407 0.000015873 0.000003919 31 6 -0.000067348 0.000114702 0.000090921 32 1 -0.000009288 -0.000127455 -0.000067266 33 6 -0.000003079 0.000132349 0.000012171 34 6 0.000011080 -0.000128769 0.000042900 35 1 0.000158954 0.000052852 0.000141098 36 1 -0.000075833 -0.000067479 0.000043001 37 1 -0.000047505 0.000136817 -0.000188841 38 6 -0.000004002 0.000127736 0.000007200 39 1 -0.000004143 -0.000042246 -0.000013326 40 7 -0.000543380 -0.000852571 0.000450280 41 1 0.000382066 -0.000297721 -0.000115222 42 1 0.000013859 -0.000080815 -0.000010573 43 6 0.000019195 -0.000066673 0.000032662 44 1 -0.000017425 0.000024597 -0.000023038 45 1 0.000004339 0.000042247 0.000010752 46 6 0.000048476 -0.000009121 0.000014400 47 6 0.000051214 0.000151693 0.000150116 48 1 0.000140893 0.000042797 -0.000073361 49 1 -0.000037762 -0.000189741 0.000133357 50 1 -0.000186761 0.000017443 -0.000180394 51 6 -0.000031823 -0.000039961 0.000001581 52 1 0.000011577 0.000020715 0.000022166 53 6 -0.000049594 0.000016938 0.000003339 54 1 0.000013125 -0.000014794 -0.000011528 55 1 0.000022375 -0.000008289 0.000029047 56 17 -0.000046254 -0.000092654 -0.000099871 57 1 -0.000096453 0.000021608 -0.000067503 58 1 0.000072372 0.000037252 0.000021446 59 1 0.000464109 0.000752519 -0.000373379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852571 RMS 0.000209971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 20 Point Number: 242 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15426 NET REACTION COORDINATE UP TO THIS POINT = 38.58085 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773682 0.661859 0.590839 2 6 0 -2.894216 -0.696080 0.147480 3 6 0 -3.618162 -1.131410 -1.017277 4 6 0 -3.516897 -0.315650 -2.227800 5 6 0 -4.299655 1.007432 -1.882620 6 6 0 -3.762472 1.617247 -0.604676 7 1 0 -1.945395 -0.243074 -0.162222 8 1 0 -2.480532 -0.038223 -2.432693 9 1 0 -3.959789 -0.796444 -3.101398 10 1 0 -4.169465 1.675756 -2.736833 11 1 0 -5.368861 0.788679 -1.811728 12 1 0 -2.737989 1.974010 -0.768812 13 6 0 -3.023888 1.287663 1.764942 14 1 0 -1.987404 1.520710 1.511156 15 1 0 -3.530466 2.225389 2.020059 16 1 0 -3.039509 0.653344 2.652583 17 6 0 -5.195058 0.307867 1.025024 18 1 0 -5.207034 -0.430059 1.830757 19 1 0 -5.672133 1.213461 1.407709 20 1 0 -5.822423 -0.068459 0.212576 21 6 0 -4.555583 -2.262578 -0.995039 22 1 0 -3.976942 -3.130055 -1.357944 23 1 0 -4.920973 -2.518072 -0.000353 24 1 0 -5.376529 -2.134942 -1.705033 25 6 0 -2.654248 -1.713875 1.271431 26 1 0 -3.384958 -1.593100 2.076477 27 1 0 -2.800067 -2.727843 0.888013 28 6 0 -1.234391 -1.619667 1.862908 29 1 0 -1.112556 -0.667981 2.385958 30 1 0 -1.152396 -2.403778 2.625813 31 6 0 0.736367 -0.768433 0.640254 32 1 0 0.581740 0.137637 1.228761 33 6 0 -0.120455 -1.781715 0.854307 34 6 0 -0.041263 -3.122596 0.179889 35 1 0 -0.920469 -3.318285 -0.446872 36 1 0 0.836402 -3.224832 -0.457115 37 1 0 -0.008313 -3.925156 0.924823 38 6 0 1.936558 -0.716848 -0.254639 39 1 0 1.831242 0.128415 -0.947360 40 7 0 -5.535067 4.380579 0.491204 41 1 0 -4.361893 2.496753 -0.328347 42 1 0 2.015788 -1.615782 -0.870523 43 6 0 3.232201 -0.509377 0.555637 44 1 0 3.098519 0.346653 1.225137 45 1 0 3.383995 -1.387616 1.196199 46 6 0 4.459493 -0.291882 -0.294552 47 6 0 4.901955 -1.469906 -1.115598 48 1 0 5.895097 -1.343378 -1.547642 49 1 0 4.925135 -2.373196 -0.495558 50 1 0 4.205807 -1.667397 -1.939455 51 6 0 5.079403 0.898589 -0.263971 52 1 0 4.684728 1.667953 0.396784 53 6 0 6.290160 1.298868 -1.027089 54 1 0 6.143790 2.255478 -1.530208 55 1 0 6.603014 0.561851 -1.763260 56 17 0 7.702976 1.553377 0.079310 57 1 0 -6.494763 4.403291 0.161319 58 1 0 -5.565369 4.630401 1.474914 59 1 0 -5.052781 5.142066 0.020485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673574 0.0747825 0.0686494 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4958864139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000097 0.000030 -0.000007 Rot= 1.000000 -0.000011 0.000013 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695252 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98778747D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73781719D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256029 0.000307533 -0.000101276 2 6 0.000204645 0.000145456 0.001094840 3 6 -0.000508508 -0.000391810 -0.000898287 4 6 -0.000483236 0.000072994 -0.000131213 5 6 -0.000146239 -0.000128830 -0.000050697 6 6 0.000918986 -0.000316379 0.000038686 7 1 0.000391665 0.000155278 -0.000014954 8 1 0.000521176 0.000128450 0.000001641 9 1 -0.000106698 -0.000081953 -0.000014758 10 1 0.000033257 0.000061849 -0.000093546 11 1 0.000164698 0.000040042 0.000032116 12 1 -0.000270470 -0.000228407 -0.000076889 13 6 -0.000831611 0.000778808 0.000075175 14 1 -0.000038548 0.000022119 0.000030110 15 1 0.000665280 -0.000952934 -0.000254294 16 1 0.000100068 -0.000021746 0.000172218 17 6 -0.000058482 -0.000375263 -0.000531550 18 1 -0.000024333 0.000008511 -0.000030535 19 1 -0.000042140 0.000110211 0.000005487 20 1 0.000262543 0.000182821 0.000507271 21 6 -0.000386587 -0.000281861 -0.000060677 22 1 -0.000115776 0.000064486 0.000127159 23 1 0.000330267 0.000134777 -0.000307895 24 1 0.000295550 0.000102655 0.000215191 25 6 -0.000146524 0.000160273 0.000265678 26 1 0.000153210 -0.000093240 -0.000225867 27 1 -0.000049612 -0.000063293 -0.000007804 28 6 0.000027162 0.000067163 0.000043271 29 1 -0.000024123 0.000001018 0.000001666 30 1 -0.000005704 -0.000013610 -0.000033490 31 6 0.000073592 -0.000029671 -0.000153822 32 1 0.000010762 0.000132603 0.000074091 33 6 -0.000016882 -0.000066749 -0.000009898 34 6 0.000068937 0.000004745 -0.000011739 35 1 -0.000016070 0.000047274 0.000020846 36 1 0.000018235 -0.000022928 -0.000000797 37 1 -0.000024887 -0.000039458 0.000029375 38 6 0.000045427 -0.000006521 -0.000005605 39 1 -0.000019975 -0.000000672 -0.000039246 40 7 0.000496749 0.001416893 -0.000307747 41 1 -0.000561768 0.000474525 0.000201803 42 1 0.000006465 0.000006526 0.000047639 43 6 -0.000014900 0.000039427 0.000019273 44 1 -0.000013185 0.000025156 -0.000028597 45 1 0.000003396 0.000021220 0.000039152 46 6 -0.000023940 0.000014545 0.000097196 47 6 0.000050943 -0.000354265 -0.000185235 48 1 -0.000481980 -0.000008535 0.000167640 49 1 0.000037667 0.000381434 -0.000342702 50 1 0.000325572 0.000019355 0.000307070 51 6 -0.000008383 -0.000009427 0.000057132 52 1 0.000024198 -0.000025099 0.000007686 53 6 -0.000019519 -0.000053230 0.000013810 54 1 0.000003529 0.000006718 -0.000013093 55 1 0.000033790 -0.000057523 -0.000024497 56 17 0.000022593 -0.000044760 -0.000085959 57 1 0.000228722 0.000028091 0.000106939 58 1 -0.000037721 -0.000188552 -0.000489256 59 1 -0.000785252 -0.001306241 0.000731764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416893 RMS 0.000301588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 20 Point Number: 243 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15784 NET REACTION COORDINATE UP TO THIS POINT = 38.73869 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774638 0.661963 0.590989 2 6 0 -2.894005 -0.695048 0.149245 3 6 0 -3.616785 -1.132063 -1.019863 4 6 0 -3.515291 -0.315265 -2.229893 5 6 0 -4.298875 1.007200 -1.883371 6 6 0 -3.762340 1.617260 -0.604157 7 1 0 -1.943095 -0.242392 -0.158594 8 1 0 -2.477444 -0.036946 -2.432838 9 1 0 -3.958206 -0.795885 -3.103405 10 1 0 -4.168298 1.676233 -2.737593 11 1 0 -5.367597 0.787481 -1.812461 12 1 0 -2.739119 1.973573 -0.769339 13 6 0 -3.025427 1.287210 1.765596 14 1 0 -1.987762 1.516985 1.512404 15 1 0 -3.526374 2.225104 2.018445 16 1 0 -3.041903 0.654733 2.655223 17 6 0 -5.195203 0.307606 1.025377 18 1 0 -5.205912 -0.428184 1.832432 19 1 0 -5.673763 1.214290 1.406322 20 1 0 -5.823085 -0.070409 0.216320 21 6 0 -4.554307 -2.261952 -0.995484 22 1 0 -3.977408 -3.131642 -1.354510 23 1 0 -4.915857 -2.513422 -0.000201 24 1 0 -5.373976 -2.133083 -1.705586 25 6 0 -2.654333 -1.713964 1.272170 26 1 0 -3.385128 -1.595411 2.076545 27 1 0 -2.799261 -2.727807 0.887647 28 6 0 -1.234340 -1.619145 1.863432 29 1 0 -1.112992 -0.667395 2.386166 30 1 0 -1.151819 -2.403077 2.626260 31 6 0 0.736424 -0.768628 0.639433 32 1 0 0.582548 0.138914 1.226663 33 6 0 -0.120455 -1.781660 0.854864 34 6 0 -0.042027 -3.122642 0.180559 35 1 0 -0.915785 -3.311214 -0.455755 36 1 0 0.841546 -3.230503 -0.447103 37 1 0 -0.022750 -3.926035 0.924900 38 6 0 1.937432 -0.719823 -0.254436 39 1 0 1.831448 0.120455 -0.953223 40 7 0 -5.537648 4.379334 0.492321 41 1 0 -4.367021 2.496158 -0.327485 42 1 0 2.019765 -1.622872 -0.863865 43 6 0 3.230853 -0.504844 0.556798 44 1 0 3.094500 0.355814 1.219855 45 1 0 3.383002 -1.378258 1.203898 46 6 0 4.458453 -0.290687 -0.293122 47 6 0 4.897692 -1.467386 -1.117896 48 1 0 5.901495 -1.350673 -1.526405 49 1 0 4.893546 -2.378267 -0.508970 50 1 0 4.217056 -1.643202 -1.959481 51 6 0 5.081213 0.898169 -0.262174 52 1 0 4.689817 1.668222 0.399783 53 6 0 6.291785 1.295031 -1.027235 54 1 0 6.145825 2.249402 -1.534739 55 1 0 6.604353 0.554507 -1.760205 56 17 0 7.704234 1.553329 0.078386 57 1 0 -6.497830 4.401641 0.164849 58 1 0 -5.564463 4.632316 1.473714 59 1 0 -5.055512 5.132248 0.016530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674233 0.0747722 0.0686508 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5360443621 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 -0.000013 0.000006 Rot= 1.000000 0.000017 0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695286 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98437633D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73511029D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267964 -0.000197586 0.000021900 2 6 -0.000170311 -0.000047774 -0.000905788 3 6 0.000797692 0.000761164 0.000809251 4 6 0.000362126 0.000037624 0.000374934 5 6 0.000162254 0.000134116 0.000111219 6 6 -0.001039729 0.000269556 -0.000121470 7 1 -0.000319205 -0.000088254 0.000001524 8 1 -0.000306154 -0.000090407 -0.000012753 9 1 -0.000017200 -0.000056621 -0.000170235 10 1 -0.000073511 -0.000110046 0.000176255 11 1 -0.000013959 0.000038107 -0.000019005 12 1 0.000299512 0.000231865 0.000081625 13 6 0.000602345 -0.000525464 -0.000027633 14 1 -0.000150379 -0.000039080 0.000033801 15 1 -0.000408899 0.000621173 0.000185191 16 1 -0.000050177 0.000046072 -0.000229782 17 6 -0.000161456 0.000642765 0.000278893 18 1 -0.000041615 -0.000157977 0.000247200 19 1 0.000279817 -0.000373427 -0.000098592 20 1 -0.000211177 -0.000202894 -0.000449008 21 6 0.000305708 -0.000010203 -0.000618636 22 1 0.000032736 -0.000065165 -0.000171948 23 1 -0.000465740 -0.000149572 0.000584882 24 1 -0.000217548 -0.000145117 0.000057255 25 6 0.000068753 -0.000020529 -0.000163194 26 1 -0.000098999 0.000057042 0.000134610 27 1 0.000016800 -0.000003447 -0.000009802 28 6 -0.000035992 0.000005268 -0.000014621 29 1 0.000015937 0.000082532 0.000037362 30 1 -0.000007409 -0.000055437 0.000051304 31 6 0.000020106 0.000079835 0.000043569 32 1 -0.000015428 -0.000123742 -0.000060390 33 6 0.000078017 0.000073437 -0.000006207 34 6 -0.000052898 0.000031308 0.000074346 35 1 -0.000071778 -0.000045913 -0.000068831 36 1 0.000059952 0.000019990 -0.000044419 37 1 -0.000008840 -0.000071673 0.000071337 38 6 -0.000038234 -0.000096714 -0.000010095 39 1 -0.000007765 -0.000012808 0.000009455 40 7 -0.001064512 -0.001586973 0.000050298 41 1 0.000624430 -0.000512125 -0.000228593 42 1 -0.000005337 0.000032013 -0.000008344 43 6 -0.000031025 0.000131500 0.000051549 44 1 0.000012085 -0.000018112 0.000008382 45 1 0.000013900 -0.000008692 -0.000010097 46 6 -0.000081709 0.000099562 0.000108930 47 6 -0.000125551 -0.000292281 -0.000150374 48 1 -0.000189832 -0.000122994 -0.000007878 49 1 0.000034485 0.000368891 -0.000283515 50 1 0.000250434 -0.000026682 0.000360170 51 6 0.000054132 0.000063834 0.000059091 52 1 0.000010501 -0.000032767 -0.000059335 53 6 0.000050515 -0.000130270 0.000006459 54 1 -0.000001381 0.000022909 0.000007041 55 1 -0.000002423 0.000026534 0.000008201 56 17 0.000105908 -0.000000461 -0.000073326 57 1 0.000045743 -0.000006400 0.000043190 58 1 0.000022758 0.000195585 0.000685386 59 1 0.000891559 0.001354926 -0.000750738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586973 RMS 0.000312572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 20 Point Number: 244 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14815 NET REACTION COORDINATE UP TO THIS POINT = 38.88685 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774315 0.661876 0.590898 2 6 0 -2.893019 -0.694700 0.147796 3 6 0 -3.615763 -1.130085 -1.018301 4 6 0 -3.514969 -0.313963 -2.228160 5 6 0 -4.299577 1.007643 -1.882258 6 6 0 -3.763205 1.617589 -0.604295 7 1 0 -1.943708 -0.240930 -0.160556 8 1 0 -2.478111 -0.034921 -2.431678 9 1 0 -3.956460 -0.795521 -3.102805 10 1 0 -4.171153 1.676394 -2.736057 11 1 0 -5.367990 0.787823 -1.810453 12 1 0 -2.738777 1.975421 -0.767773 13 6 0 -3.025128 1.287595 1.765273 14 1 0 -1.988678 1.519164 1.511563 15 1 0 -3.528986 2.225369 2.019932 16 1 0 -3.041281 0.653967 2.653434 17 6 0 -5.195412 0.307020 1.024727 18 1 0 -5.207993 -0.430497 1.831578 19 1 0 -5.671145 1.212414 1.407468 20 1 0 -5.822723 -0.069719 0.212891 21 6 0 -4.552531 -2.263270 -0.997390 22 1 0 -3.973195 -3.130755 -1.358073 23 1 0 -4.919378 -2.517415 -0.002144 24 1 0 -5.372762 -2.136856 -1.706752 25 6 0 -2.653735 -1.713248 1.271116 26 1 0 -3.385544 -1.594591 2.075033 27 1 0 -2.797780 -2.727105 0.886347 28 6 0 -1.234485 -1.617976 1.863807 29 1 0 -1.113122 -0.665560 2.385608 30 1 0 -1.152825 -2.401394 2.627526 31 6 0 0.736822 -0.769846 0.639047 32 1 0 0.582761 0.138479 1.224512 33 6 0 -0.120342 -1.782217 0.855836 34 6 0 -0.044364 -3.123723 0.181897 35 1 0 -0.910405 -3.302707 -0.467693 36 1 0 0.847338 -3.240005 -0.433182 37 1 0 -0.044508 -3.928203 0.925460 38 6 0 1.938282 -0.723985 -0.253993 39 1 0 1.830764 0.109991 -0.960217 40 7 0 -5.541858 4.376627 0.492361 41 1 0 -4.364198 2.496144 -0.328027 42 1 0 2.024387 -1.631847 -0.855745 43 6 0 3.229523 -0.498917 0.557630 44 1 0 3.089982 0.366874 1.213374 45 1 0 3.383028 -1.366643 1.212177 46 6 0 4.457449 -0.288391 -0.292258 47 6 0 4.892320 -1.465191 -1.119709 48 1 0 5.902055 -1.357484 -1.516287 49 1 0 4.870825 -2.380159 -0.517956 50 1 0 4.219746 -1.627328 -1.970214 51 6 0 5.083875 0.898437 -0.261013 52 1 0 4.695499 1.669664 0.401132 53 6 0 6.294808 1.291141 -1.027342 54 1 0 6.149666 2.243401 -1.539128 55 1 0 6.607001 0.547096 -1.756971 56 17 0 7.706735 1.553066 0.077803 57 1 0 -6.501734 4.397525 0.164071 58 1 0 -5.570896 4.627276 1.476283 59 1 0 -5.060315 5.137698 0.019742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675949 0.0747536 0.0686389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6232036967 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000184 -0.000030 -0.000045 Rot= 1.000000 0.000007 0.000006 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695111 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99564814D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73587785D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122009 0.000189137 -0.000043768 2 6 0.000065384 0.000038168 0.000724902 3 6 -0.000731037 -0.000970498 -0.000645053 4 6 -0.000143257 0.000007342 -0.000538382 5 6 0.000033373 -0.000094956 -0.000013219 6 6 0.000972791 -0.000185237 0.000118817 7 1 0.000166289 0.000076627 0.000001249 8 1 0.000123381 0.000065738 0.000000098 9 1 0.000045528 0.000139637 0.000305833 10 1 0.000091745 0.000166782 -0.000237713 11 1 -0.000153576 -0.000090265 -0.000002983 12 1 -0.000405886 -0.000249011 -0.000057856 13 6 -0.000461378 0.000176153 0.000034491 14 1 0.000227875 0.000062415 0.000003741 15 1 0.000141704 -0.000267346 -0.000114911 16 1 0.000073372 -0.000070017 0.000118524 17 6 0.000202687 -0.000832736 -0.000165245 18 1 0.000084092 0.000198332 -0.000335142 19 1 -0.000389878 0.000493396 0.000100664 20 1 0.000136129 0.000157874 0.000338104 21 6 0.000119524 0.000150422 0.001055604 22 1 -0.000001468 -0.000027645 0.000080299 23 1 0.000522296 0.000168557 -0.000689002 24 1 -0.000142244 0.000244473 -0.000334490 25 6 0.000004803 0.000015899 0.000086697 26 1 0.000027068 -0.000002670 -0.000068181 27 1 -0.000012449 -0.000000098 0.000013037 28 6 -0.000022818 0.000024661 -0.000011144 29 1 0.000007076 -0.000003431 -0.000000910 30 1 -0.000003094 0.000050736 -0.000029455 31 6 -0.000012961 -0.000112000 -0.000021535 32 1 0.000010212 0.000035830 0.000024716 33 6 0.000010718 -0.000050090 0.000034495 34 6 0.000029211 -0.000018053 0.000042147 35 1 -0.000066609 -0.000072622 -0.000098858 36 1 -0.000093501 0.000075876 0.000082126 37 1 0.000051827 0.000023770 0.000021333 38 6 0.000009732 -0.000109860 -0.000025017 39 1 -0.000002669 -0.000010424 0.000073834 40 7 0.000910430 0.001521834 0.000041707 41 1 -0.000483259 0.000467032 0.000199504 42 1 -0.000031283 0.000052776 -0.000015866 43 6 -0.000027626 0.000145145 0.000040263 44 1 0.000022172 -0.000059058 0.000017742 45 1 0.000008055 -0.000010490 -0.000059894 46 6 -0.000016102 0.000052994 0.000008019 47 6 -0.000019012 -0.000140631 -0.000172009 48 1 -0.000240969 -0.000093423 0.000048973 49 1 0.000043704 0.000240106 -0.000100528 50 1 0.000127679 -0.000028876 0.000256134 51 6 0.000077555 0.000005907 -0.000009091 52 1 -0.000030918 0.000024249 -0.000021860 53 6 0.000113017 -0.000100163 -0.000031471 54 1 0.000014861 0.000016037 0.000015604 55 1 -0.000012487 0.000062900 0.000018286 56 17 0.000157722 0.000014086 -0.000060653 57 1 -0.000051341 0.000086025 -0.000027734 58 1 -0.000004443 -0.000228037 -0.000839982 59 1 -0.000949738 -0.001423278 0.000865008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521834 RMS 0.000309144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 20 Point Number: 245 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14814 NET REACTION COORDINATE UP TO THIS POINT = 39.03499 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774447 0.661806 0.590591 2 6 0 -2.893934 -0.694197 0.148437 3 6 0 -3.614774 -1.131329 -1.021153 4 6 0 -3.512697 -0.313219 -2.230469 5 6 0 -4.298208 1.007997 -1.883362 6 6 0 -3.763025 1.618040 -0.603968 7 1 0 -1.943814 -0.240515 -0.159076 8 1 0 -2.475588 -0.033286 -2.432754 9 1 0 -3.954647 -0.793159 -3.104357 10 1 0 -4.168492 1.677928 -2.737198 11 1 0 -5.366947 0.786448 -1.813180 12 1 0 -2.740256 1.975740 -0.768449 13 6 0 -3.026483 1.287391 1.765667 14 1 0 -1.989067 1.520083 1.513021 15 1 0 -3.530950 2.224901 2.019257 16 1 0 -3.042149 0.653863 2.654387 17 6 0 -5.195548 0.305911 1.023469 18 1 0 -5.207117 -0.429528 1.830700 19 1 0 -5.675368 1.212731 1.402785 20 1 0 -5.821928 -0.072676 0.212809 21 6 0 -4.550775 -2.262149 -0.998736 22 1 0 -3.970558 -3.130782 -1.355753 23 1 0 -4.915333 -2.514140 -0.004843 24 1 0 -5.368893 -2.135872 -1.712716 25 6 0 -2.654627 -1.712878 1.271477 26 1 0 -3.387353 -1.595161 2.074397 27 1 0 -2.797044 -2.726944 0.886530 28 6 0 -1.235926 -1.615966 1.864761 29 1 0 -1.114711 -0.661958 2.384017 30 1 0 -1.154820 -2.397118 2.630791 31 6 0 0.737248 -0.771826 0.640678 32 1 0 0.583808 0.137240 1.225256 33 6 0 -0.121237 -1.782979 0.857708 34 6 0 -0.047419 -3.124885 0.184148 35 1 0 -0.904733 -3.294729 -0.479737 36 1 0 0.853059 -3.249148 -0.416334 37 1 0 -0.067383 -3.929977 0.927126 38 6 0 1.938589 -0.727537 -0.252427 39 1 0 1.827868 0.101425 -0.963936 40 7 0 -5.546579 4.374423 0.496637 41 1 0 -4.367830 2.496117 -0.327258 42 1 0 2.027266 -1.638908 -0.848468 43 6 0 3.229112 -0.492930 0.557706 44 1 0 3.087226 0.376878 1.207616 45 1 0 3.385327 -1.355640 1.218232 46 6 0 4.456823 -0.285470 -0.293218 47 6 0 4.886447 -1.464641 -1.120223 48 1 0 5.894553 -1.361994 -1.520405 49 1 0 4.863151 -2.377963 -0.517340 50 1 0 4.210697 -1.626055 -1.967190 51 6 0 5.086974 0.899414 -0.262599 52 1 0 4.700776 1.672608 0.398479 53 6 0 6.299398 1.287854 -1.028743 54 1 0 6.156281 2.238102 -1.544922 55 1 0 6.612078 0.540348 -1.754505 56 17 0 7.709716 1.553194 0.077336 57 1 0 -6.506401 4.395811 0.167840 58 1 0 -5.575266 4.626261 1.478307 59 1 0 -5.065046 5.129119 0.022502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675954 0.0747211 0.0686213 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5512816359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000165 -0.000025 0.000001 Rot= 1.000000 0.000032 0.000008 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695571 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99359009D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73403376D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087634 -0.000136557 -0.000025313 2 6 -0.000023584 0.000008676 -0.000620418 3 6 0.000604573 0.000934349 0.000455169 4 6 0.000118852 0.000046522 0.000566811 5 6 -0.000108427 0.000102353 -0.000099911 6 6 -0.000761978 0.000034570 -0.000062439 7 1 -0.000030159 -0.000076783 0.000012160 8 1 -0.000044182 -0.000074503 -0.000006553 9 1 -0.000094247 -0.000179127 -0.000389442 10 1 -0.000069053 -0.000196146 0.000221669 11 1 0.000196391 0.000114925 -0.000009523 12 1 0.000385918 0.000195641 0.000039955 13 6 0.000152110 0.000276845 0.000100432 14 1 -0.000327707 -0.000078163 0.000059440 15 1 0.000097586 -0.000174124 0.000018294 16 1 -0.000026418 0.000067733 -0.000117684 17 6 -0.000213586 0.000812633 -0.000030874 18 1 -0.000035948 -0.000185020 0.000272123 19 1 0.000285881 -0.000454340 -0.000075669 20 1 -0.000020522 -0.000121974 -0.000156437 21 6 -0.000141479 -0.000157077 -0.001334361 22 1 -0.000053895 -0.000020541 -0.000088542 23 1 -0.000445196 -0.000157030 0.000692238 24 1 0.000305327 -0.000165752 0.000543974 25 6 -0.000035386 -0.000010520 -0.000080862 26 1 -0.000024976 0.000003919 0.000082442 27 1 -0.000003969 -0.000007929 0.000004726 28 6 0.000048506 0.000096998 0.000061145 29 1 -0.000015885 -0.000111008 -0.000050112 30 1 0.000031273 0.000006769 -0.000027917 31 6 -0.000021519 -0.000061830 0.000034551 32 1 0.000001908 0.000005186 0.000002280 33 6 -0.000057994 -0.000014997 0.000138349 34 6 -0.000116873 -0.000098127 0.000177001 35 1 0.000055298 -0.000081824 -0.000051433 36 1 -0.000090893 0.000056813 0.000014642 37 1 0.000079945 0.000150001 -0.000111747 38 6 0.000042554 -0.000153752 0.000068239 39 1 0.000028858 0.000050037 0.000021264 40 7 -0.000994071 -0.001393978 -0.000054291 41 1 0.000342089 -0.000321285 -0.000110068 42 1 -0.000011629 0.000055211 -0.000010252 43 6 -0.000065631 0.000175103 -0.000008149 44 1 0.000015002 -0.000057661 0.000005991 45 1 -0.000022993 -0.000043874 -0.000054737 46 6 0.000028913 0.000020059 -0.000038502 47 6 -0.000131308 0.000201325 0.000173344 48 1 0.000185780 0.000078397 -0.000063224 49 1 0.000084155 -0.000167786 0.000199001 50 1 -0.000180945 -0.000061304 -0.000233480 51 6 0.000049720 -0.000026852 -0.000062962 52 1 -0.000055355 0.000005185 0.000013455 53 6 0.000110872 -0.000081764 -0.000072504 54 1 -0.000019475 -0.000008999 0.000027974 55 1 -0.000012248 0.000022638 -0.000029520 56 17 0.000191239 0.000007830 -0.000010675 57 1 0.000090391 -0.000023159 0.000056953 58 1 0.000022225 0.000180964 0.000671827 59 1 0.000789798 0.001193102 -0.000647846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393978 RMS 0.000286496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 20 Point Number: 246 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14851 NET REACTION COORDINATE UP TO THIS POINT = 39.18349 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776404 0.662326 0.590260 2 6 0 -2.892778 -0.693572 0.147785 3 6 0 -3.612622 -1.128623 -1.020623 4 6 0 -3.510712 -0.311538 -2.229663 5 6 0 -4.298113 1.008547 -1.884211 6 6 0 -3.764240 1.618281 -0.604591 7 1 0 -1.942117 -0.239106 -0.157524 8 1 0 -2.473579 -0.030831 -2.430838 9 1 0 -3.949534 -0.793186 -3.106066 10 1 0 -4.169367 1.677965 -2.737573 11 1 0 -5.366246 0.787156 -1.813884 12 1 0 -2.739954 1.977210 -0.766500 13 6 0 -3.029437 1.288069 1.766272 14 1 0 -1.993487 1.522026 1.513188 15 1 0 -3.534054 2.223812 2.021393 16 1 0 -3.044207 0.653633 2.654104 17 6 0 -5.197409 0.306126 1.022382 18 1 0 -5.209593 -0.428653 1.831446 19 1 0 -5.676472 1.211848 1.401217 20 1 0 -5.822271 -0.074818 0.211324 21 6 0 -4.548152 -2.262602 -1.001795 22 1 0 -3.967096 -3.130123 -1.358706 23 1 0 -4.916979 -2.515904 -0.007308 24 1 0 -5.365348 -2.136748 -1.713190 25 6 0 -2.655156 -1.712947 1.270819 26 1 0 -3.388680 -1.596068 2.073277 27 1 0 -2.796906 -2.726691 0.884902 28 6 0 -1.236982 -1.615859 1.865588 29 1 0 -1.116492 -0.661622 2.384009 30 1 0 -1.156299 -2.396221 2.632284 31 6 0 0.737454 -0.773211 0.642744 32 1 0 0.584419 0.136068 1.227176 33 6 0 -0.121846 -1.783758 0.859615 34 6 0 -0.048925 -3.125602 0.185832 35 1 0 -0.899514 -3.289979 -0.487604 36 1 0 0.857013 -3.254677 -0.405522 37 1 0 -0.081043 -3.931155 0.927252 38 6 0 1.938560 -0.729490 -0.250842 39 1 0 1.825577 0.096556 -0.965616 40 7 0 -5.550710 4.371349 0.499008 41 1 0 -4.367890 2.495868 -0.328396 42 1 0 2.028521 -1.642955 -0.843379 43 6 0 3.229098 -0.488764 0.557151 44 1 0 3.086359 0.383743 1.203205 45 1 0 3.387066 -1.348354 1.221402 46 6 0 4.456663 -0.283692 -0.294947 47 6 0 4.883424 -1.465539 -1.118867 48 1 0 5.879879 -1.355590 -1.543895 49 1 0 4.885280 -2.371703 -0.505518 50 1 0 4.190408 -1.644800 -1.947730 51 6 0 5.089199 0.900005 -0.265817 52 1 0 4.703455 1.675114 0.393296 53 6 0 6.303641 1.285237 -1.030767 54 1 0 6.162626 2.233966 -1.550294 55 1 0 6.617620 0.535255 -1.753389 56 17 0 7.712018 1.553069 0.077195 57 1 0 -6.509501 4.394064 0.167489 58 1 0 -5.583144 4.618740 1.483470 59 1 0 -5.067823 5.133918 0.030827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676383 0.0746887 0.0685993 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4387563622 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000114 -0.000059 0.000066 Rot= 1.000000 0.000015 0.000001 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695883 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99860032D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73622427D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090189 0.000084710 0.000037493 2 6 0.000213542 0.000164291 0.000528331 3 6 -0.000512164 -0.000895555 -0.000401216 4 6 -0.000014241 -0.000049313 -0.000738278 5 6 0.000180389 -0.000051269 0.000170695 6 6 0.000588407 0.000139281 0.000048345 7 1 -0.000226013 -0.000005512 0.000024754 8 1 -0.000040462 0.000061688 0.000027536 9 1 0.000115407 0.000224755 0.000526215 10 1 0.000085532 0.000152345 -0.000149655 11 1 -0.000185818 -0.000112706 -0.000009140 12 1 -0.000444904 -0.000190426 -0.000026604 13 6 -0.000037951 -0.000465204 -0.000171445 14 1 0.000339832 0.000048439 -0.000003126 15 1 -0.000315934 0.000417459 0.000064880 16 1 0.000005886 -0.000049019 -0.000034343 17 6 0.000147005 -0.000603162 0.000020387 18 1 0.000062612 0.000117646 -0.000218680 19 1 -0.000213526 0.000325187 0.000038658 20 1 -0.000054816 0.000063734 0.000044152 21 6 0.000526533 0.000225181 0.001410242 22 1 0.000083901 -0.000134030 -0.000059621 23 1 0.000372007 0.000142810 -0.000561137 24 1 -0.000676123 0.000189661 -0.000726705 25 6 0.000067406 0.000033155 -0.000018112 26 1 -0.000013203 0.000046593 -0.000017875 27 1 -0.000002311 -0.000022869 0.000005005 28 6 -0.000111661 0.000038525 -0.000008501 29 1 0.000033764 0.000059822 0.000040681 30 1 -0.000006193 -0.000066675 0.000014416 31 6 0.000010066 -0.000004236 0.000063865 32 1 -0.000003797 -0.000010582 -0.000013727 33 6 0.000087871 0.000017152 0.000052305 34 6 0.000096049 0.000012999 -0.000015462 35 1 -0.000129447 -0.000085689 -0.000118718 36 1 -0.000098053 0.000097276 0.000052820 37 1 0.000066536 -0.000010989 0.000083500 38 6 -0.000041075 -0.000061076 0.000005074 39 1 0.000007681 -0.000016400 0.000049554 40 7 0.000719912 0.001362651 -0.000023896 41 1 -0.000159621 0.000199562 0.000072836 42 1 -0.000023963 0.000055395 -0.000011283 43 6 0.000012271 0.000130729 0.000020946 44 1 0.000011170 -0.000058624 0.000024439 45 1 -0.000011997 -0.000014646 -0.000030682 46 6 0.000001540 0.000082192 -0.000048890 47 6 -0.000286456 0.000313849 0.000199337 48 1 0.000519583 0.000173878 -0.000124282 49 1 0.000065200 -0.000475714 0.000334119 50 1 -0.000251278 -0.000092577 -0.000349837 51 6 0.000058834 -0.000010970 -0.000122312 52 1 -0.000031397 -0.000004846 0.000038921 53 6 0.000072359 -0.000088981 -0.000080258 54 1 -0.000052255 -0.000001854 0.000040286 55 1 -0.000036867 0.000028037 -0.000023522 56 17 0.000148928 -0.000012907 0.000010332 57 1 -0.000024972 0.000033209 -0.000002491 58 1 -0.000002828 -0.000207046 -0.000675836 59 1 -0.000781088 -0.001239334 0.000735510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410242 RMS 0.000294584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 20 Point Number: 247 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15319 NET REACTION COORDINATE UP TO THIS POINT = 39.33668 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776186 0.661977 0.590253 2 6 0 -2.894315 -0.692579 0.148574 3 6 0 -3.612951 -1.130298 -1.022391 4 6 0 -3.509704 -0.311245 -2.231019 5 6 0 -4.297264 1.008807 -1.883886 6 6 0 -3.764438 1.619022 -0.603973 7 1 0 -1.945067 -0.238190 -0.158190 8 1 0 -2.472617 -0.029600 -2.431236 9 1 0 -3.949929 -0.790880 -3.105320 10 1 0 -4.167082 1.679250 -2.737181 11 1 0 -5.365837 0.785897 -1.815430 12 1 0 -2.742026 1.977484 -0.767479 13 6 0 -3.030489 1.288352 1.766159 14 1 0 -1.993535 1.524750 1.514600 15 1 0 -3.539591 2.224428 2.020528 16 1 0 -3.045184 0.653755 2.653980 17 6 0 -5.197963 0.304539 1.020723 18 1 0 -5.210917 -0.431521 1.827769 19 1 0 -5.678532 1.210431 1.399077 20 1 0 -5.822436 -0.074418 0.208033 21 6 0 -4.547711 -2.262451 -1.003207 22 1 0 -3.964133 -3.129638 -1.359611 23 1 0 -4.915961 -2.515850 -0.010691 24 1 0 -5.364454 -2.138116 -1.721015 25 6 0 -2.655769 -1.711900 1.271127 26 1 0 -3.389349 -1.594367 2.073480 27 1 0 -2.797950 -2.725865 0.885678 28 6 0 -1.237805 -1.615520 1.866247 29 1 0 -1.116842 -0.661586 2.385513 30 1 0 -1.158048 -2.396886 2.632330 31 6 0 0.737354 -0.772702 0.644535 32 1 0 0.584262 0.135900 1.229979 33 6 0 -0.122220 -1.783266 0.860378 34 6 0 -0.048280 -3.125367 0.186972 35 1 0 -0.904493 -3.297420 -0.476993 36 1 0 0.851960 -3.248729 -0.412845 37 1 0 -0.066663 -3.929337 0.930274 38 6 0 1.937795 -0.727538 -0.249903 39 1 0 1.824362 0.100638 -0.961960 40 7 0 -5.552219 4.371605 0.501367 41 1 0 -4.369378 2.496428 -0.327840 42 1 0 2.026057 -1.639159 -0.845222 43 6 0 3.229806 -0.489462 0.556678 44 1 0 3.088837 0.381361 1.205191 45 1 0 3.387817 -1.350787 1.218610 46 6 0 4.456883 -0.283941 -0.296499 47 6 0 4.884960 -1.467412 -1.116973 48 1 0 5.867141 -1.341666 -1.573532 49 1 0 4.925065 -2.365542 -0.489649 50 1 0 4.170594 -1.674172 -1.923082 51 6 0 5.089362 0.899870 -0.267912 52 1 0 4.702553 1.675017 0.390665 53 6 0 6.304302 1.285909 -1.031778 54 1 0 6.162961 2.235534 -1.549398 55 1 0 6.618577 0.537476 -1.755825 56 17 0 7.712718 1.552543 0.076971 57 1 0 -6.510201 4.394769 0.168117 58 1 0 -5.585927 4.618065 1.484531 59 1 0 -5.067941 5.128289 0.033835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675970 0.0746725 0.0685878 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2981072148 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000028 -0.000001 0.000009 Rot= 1.000000 0.000009 0.000003 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695647 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99824702D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73486549D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201767 -0.000100217 -0.000120862 2 6 -0.000408307 -0.000267997 -0.000624969 3 6 0.000416374 0.000993270 0.000356200 4 6 0.000251173 0.000160319 0.000895489 5 6 -0.000210627 0.000078297 -0.000265456 6 6 -0.000590659 -0.000337148 -0.000008740 7 1 0.000382100 0.000059287 -0.000022365 8 1 -0.000072353 -0.000118302 -0.000037921 9 1 -0.000176891 -0.000289390 -0.000685501 10 1 -0.000086876 -0.000180098 0.000170239 11 1 0.000199741 0.000126759 -0.000003049 12 1 0.000556249 0.000218190 0.000054729 13 6 -0.000286698 0.000834384 0.000271234 14 1 -0.000419532 -0.000083837 0.000067087 15 1 0.000545396 -0.000726211 -0.000112233 16 1 0.000009231 0.000048565 -0.000020578 17 6 -0.000043795 0.000259160 -0.000345971 18 1 0.000015828 -0.000054430 0.000122339 19 1 0.000012670 -0.000065762 0.000086628 20 1 0.000154048 0.000008465 0.000134944 21 6 -0.000559625 -0.000243794 -0.001791476 22 1 -0.000200510 0.000112974 0.000086039 23 1 -0.000274919 -0.000129268 0.000515722 24 1 0.000932686 -0.000140364 0.001088121 25 6 -0.000104565 -0.000020978 0.000080020 26 1 0.000023916 -0.000024026 0.000014732 27 1 -0.000002195 0.000037903 0.000012168 28 6 0.000052723 -0.000029868 0.000034300 29 1 -0.000002499 -0.000058000 -0.000014560 30 1 0.000017379 0.000059324 -0.000048647 31 6 -0.000028153 0.000006680 0.000061090 32 1 0.000002130 0.000006839 -0.000023563 33 6 -0.000054920 0.000023704 0.000042203 34 6 -0.000064787 0.000265700 0.000316563 35 1 -0.000230248 -0.000012726 -0.000146538 36 1 0.000302396 -0.000015128 -0.000239165 37 1 0.000028527 -0.000175648 0.000153443 38 6 -0.000054766 0.000074124 0.000066173 39 1 -0.000007069 0.000024629 -0.000023139 40 7 -0.000923342 -0.001560800 0.000399163 41 1 0.000071743 -0.000098427 0.000000357 42 1 -0.000004251 -0.000020762 -0.000013680 43 6 0.000056341 -0.000053675 -0.000024724 44 1 -0.000003923 0.000021599 0.000020500 45 1 0.000006565 -0.000021635 0.000006293 46 6 -0.000036549 -0.000013052 -0.000055972 47 6 0.000099576 -0.000565936 -0.000181456 48 1 -0.000485247 -0.000075592 0.000272268 49 1 -0.000007383 0.000480701 -0.000447803 50 1 0.000527663 0.000099912 0.000441950 51 6 -0.000010961 -0.000016214 -0.000080259 52 1 0.000015484 -0.000021444 0.000019587 53 6 0.000029023 0.000007912 -0.000032549 54 1 -0.000003987 0.000049460 0.000002853 55 1 -0.000004276 0.000020839 0.000018913 56 17 0.000015532 -0.000077829 -0.000069170 57 1 -0.000088570 -0.000001719 -0.000051539 58 1 0.000052774 0.000139251 0.000421088 59 1 0.000872983 0.001382027 -0.000740549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791476 RMS 0.000352150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 20 Point Number: 248 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15544 NET REACTION COORDINATE UP TO THIS POINT = 39.49212 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778024 0.662846 0.589574 2 6 0 -2.893227 -0.692853 0.147604 3 6 0 -3.611983 -1.127885 -1.021796 4 6 0 -3.509070 -0.310333 -2.230353 5 6 0 -4.297610 1.009301 -1.885352 6 6 0 -3.765409 1.619076 -0.604739 7 1 0 -1.941916 -0.238128 -0.156193 8 1 0 -2.472212 -0.029251 -2.430693 9 1 0 -3.946859 -0.791827 -3.107503 10 1 0 -4.167964 1.678944 -2.738484 11 1 0 -5.365724 0.787018 -1.816448 12 1 0 -2.741247 1.979800 -0.765275 13 6 0 -3.032515 1.289332 1.766409 14 1 0 -1.996641 1.524921 1.513859 15 1 0 -3.538077 2.223643 2.022367 16 1 0 -3.046300 0.654213 2.653880 17 6 0 -5.198436 0.305581 1.020933 18 1 0 -5.209554 -0.428168 1.830146 19 1 0 -5.680280 1.211814 1.398267 20 1 0 -5.822877 -0.076379 0.210843 21 6 0 -4.546711 -2.261753 -1.003095 22 1 0 -3.966624 -3.129406 -1.359968 23 1 0 -4.913611 -2.515499 -0.009082 24 1 0 -5.363869 -2.135492 -1.713018 25 6 0 -2.656457 -1.712081 1.271277 26 1 0 -3.389525 -1.593356 2.073906 27 1 0 -2.800112 -2.725880 0.886453 28 6 0 -1.238153 -1.617281 1.866345 29 1 0 -1.117034 -0.664752 2.387980 30 1 0 -1.158372 -2.400276 2.630491 31 6 0 0.736464 -0.771324 0.645507 32 1 0 0.582377 0.136815 1.231434 33 6 0 -0.122393 -1.782787 0.860418 34 6 0 -0.045841 -3.124774 0.187712 35 1 0 -0.916265 -3.311039 -0.454733 36 1 0 0.841581 -3.236683 -0.434473 37 1 0 -0.034172 -3.927517 0.933374 38 6 0 1.936591 -0.723957 -0.249463 39 1 0 1.824170 0.108558 -0.956681 40 7 0 -5.554494 4.369063 0.500795 41 1 0 -4.371263 2.495968 -0.328448 42 1 0 2.022326 -1.632358 -0.850107 43 6 0 3.230487 -0.492998 0.556605 44 1 0 3.092373 0.374647 1.210148 45 1 0 3.387427 -1.358295 1.213639 46 6 0 4.456990 -0.285573 -0.297293 47 6 0 4.889913 -1.468192 -1.116158 48 1 0 5.864159 -1.330013 -1.583590 49 1 0 4.951438 -2.361536 -0.485037 50 1 0 4.171375 -1.690162 -1.912606 51 6 0 5.088548 0.898927 -0.267942 52 1 0 4.701466 1.672561 0.392481 53 6 0 6.302791 1.288272 -1.031571 54 1 0 6.160111 2.240470 -1.544244 55 1 0 6.616550 0.543657 -1.759591 56 17 0 7.712927 1.550912 0.076163 57 1 0 -6.511920 4.394117 0.163804 58 1 0 -5.591221 4.613573 1.485217 59 1 0 -5.068268 5.132573 0.037440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677054 0.0746595 0.0685808 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2177883222 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000088 0.000077 0.000156 Rot= 1.000000 -0.000008 -0.000006 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696075 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98909660D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73769366D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330054 0.000209504 0.000106651 2 6 0.000372590 0.000258661 0.000565230 3 6 -0.000029138 -0.000659557 -0.000163675 4 6 -0.000280538 -0.000144274 -0.000809257 5 6 0.000266346 -0.000017518 0.000226638 6 6 0.000365362 0.000481970 -0.000051291 7 1 -0.000410595 -0.000044188 0.000008782 8 1 0.000157803 0.000117902 0.000041721 9 1 0.000121229 0.000242649 0.000592457 10 1 0.000048555 0.000136737 -0.000107793 11 1 -0.000139458 -0.000066403 0.000010004 12 1 -0.000626543 -0.000272357 -0.000030485 13 6 0.000321451 -0.000908511 -0.000245869 14 1 0.000256183 0.000016404 0.000004480 15 1 -0.000530466 0.000730546 0.000086903 16 1 -0.000003334 -0.000037129 -0.000082598 17 6 -0.000275938 0.000281351 0.000268082 18 1 -0.000032816 -0.000086694 0.000101393 19 1 0.000227699 -0.000261400 -0.000091549 20 1 -0.000195526 -0.000150762 -0.000329350 21 6 0.000834532 0.000210286 0.001359374 22 1 0.000267474 -0.000261190 -0.000250199 23 1 0.000033059 0.000045562 0.000020778 24 1 -0.001164549 0.000204863 -0.001140611 25 6 0.000004010 0.000128499 -0.000055117 26 1 0.000001880 0.000020427 -0.000022628 27 1 -0.000019980 -0.000029829 -0.000027407 28 6 -0.000004555 0.000010624 0.000018247 29 1 -0.000007113 0.000027158 -0.000006414 30 1 -0.000006667 -0.000026344 0.000046718 31 6 -0.000030510 0.000059769 -0.000010283 32 1 0.000012667 -0.000011945 -0.000000210 33 6 0.000004396 0.000031206 -0.000024457 34 6 0.000075259 -0.000146890 -0.000122892 35 1 0.000162064 0.000067300 0.000178544 36 1 -0.000138149 0.000004618 0.000107582 37 1 -0.000024341 0.000057046 -0.000109170 38 6 -0.000027504 0.000147862 -0.000005975 39 1 -0.000001187 -0.000016257 0.000006640 40 7 0.000390512 0.001357898 -0.000751185 41 1 0.000113194 -0.000090628 -0.000044647 42 1 0.000021722 -0.000002765 0.000019229 43 6 0.000043450 -0.000116234 -0.000010900 44 1 -0.000004873 -0.000020849 -0.000045124 45 1 0.000010045 0.000010730 -0.000003221 46 6 0.000044195 0.000061487 0.000079141 47 6 0.000304751 -0.000069471 0.000225734 48 1 0.000110990 -0.000149160 -0.000077242 49 1 -0.000123242 0.000116687 -0.000080140 50 1 -0.000134015 0.000029573 -0.000081316 51 6 -0.000120623 -0.000017325 0.000065034 52 1 0.000007520 -0.000044137 -0.000080661 53 6 -0.000079358 0.000159640 0.000032714 54 1 0.000019886 -0.000023402 -0.000010193 55 1 0.000006471 -0.000025825 -0.000016686 56 17 -0.000039743 -0.000121647 -0.000067708 57 1 0.000430460 0.000022041 0.000238691 58 1 -0.000111162 -0.000117892 -0.000172234 59 1 -0.000803886 -0.001308415 0.000717719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359374 RMS 0.000317199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 20 Point Number: 249 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15086 NET REACTION COORDINATE UP TO THIS POINT = 39.64298 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777372 0.662979 0.589819 2 6 0 -2.894079 -0.691353 0.149308 3 6 0 -3.611484 -1.128874 -1.021896 4 6 0 -3.507914 -0.310322 -2.230817 5 6 0 -4.296642 1.009396 -1.884747 6 6 0 -3.765625 1.619792 -0.604286 7 1 0 -1.944673 -0.236734 -0.156542 8 1 0 -2.470407 -0.028071 -2.429622 9 1 0 -3.946662 -0.790574 -3.105949 10 1 0 -4.166006 1.679699 -2.737802 11 1 0 -5.365041 0.786467 -1.817393 12 1 0 -2.743675 1.978988 -0.767003 13 6 0 -3.032609 1.289198 1.766159 14 1 0 -1.996067 1.525510 1.515220 15 1 0 -3.542108 2.224900 2.020562 16 1 0 -3.047191 0.654726 2.653852 17 6 0 -5.199649 0.305264 1.019295 18 1 0 -5.212308 -0.431208 1.826680 19 1 0 -5.679676 1.209698 1.399184 20 1 0 -5.822979 -0.074833 0.205578 21 6 0 -4.546187 -2.261976 -1.004269 22 1 0 -3.961965 -3.128606 -1.362277 23 1 0 -4.916444 -2.516387 -0.011178 24 1 0 -5.363309 -2.137046 -1.721933 25 6 0 -2.656732 -1.710469 1.272394 26 1 0 -3.388969 -1.590371 2.075467 27 1 0 -2.802778 -2.724309 0.888110 28 6 0 -1.237909 -1.617638 1.866896 29 1 0 -1.116459 -0.666107 2.390330 30 1 0 -1.158604 -2.402253 2.629687 31 6 0 0.735943 -0.769553 0.645447 32 1 0 0.581523 0.138023 1.232294 33 6 0 -0.122257 -1.781784 0.860338 34 6 0 -0.043319 -3.123982 0.188503 35 1 0 -0.930071 -3.326423 -0.427324 36 1 0 0.828033 -3.221694 -0.459137 37 1 0 0.003981 -3.924949 0.936005 38 6 0 1.935996 -0.719944 -0.249936 39 1 0 1.825285 0.117728 -0.951251 40 7 0 -5.556810 4.369605 0.501124 41 1 0 -4.371137 2.496074 -0.328351 42 1 0 2.019314 -1.624505 -0.856659 43 6 0 3.231506 -0.497423 0.556475 44 1 0 3.095890 0.366224 1.215665 45 1 0 3.386815 -1.367345 1.207777 46 6 0 4.458213 -0.287265 -0.296712 47 6 0 4.894675 -1.469494 -1.114758 48 1 0 5.870288 -1.332047 -1.580311 49 1 0 4.954667 -2.362407 -0.483935 50 1 0 4.177683 -1.692256 -1.912542 51 6 0 5.086561 0.898810 -0.267807 52 1 0 4.696986 1.671471 0.391788 53 6 0 6.299986 1.290955 -1.031458 54 1 0 6.156725 2.245298 -1.540052 55 1 0 6.612290 0.549100 -1.763131 56 17 0 7.712117 1.549042 0.075079 57 1 0 -6.513166 4.390390 0.164861 58 1 0 -5.595144 4.613465 1.485551 59 1 0 -5.072232 5.128167 0.036789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677539 0.0746593 0.0685824 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1480337304 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 0.000022 -0.000024 Rot= 1.000000 -0.000020 0.000005 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695781 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10104541D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73656956D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388194 -0.000198238 -0.000038677 2 6 -0.000369080 -0.000258247 -0.000447251 3 6 -0.000012978 0.000484160 0.000083277 4 6 0.000424635 0.000250871 0.000775081 5 6 -0.000144589 -0.000013895 -0.000214457 6 6 -0.000396549 -0.000573248 -0.000095004 7 1 0.000370154 0.000097284 -0.000002763 8 1 -0.000259879 -0.000135763 -0.000055245 9 1 -0.000103547 -0.000207143 -0.000458382 10 1 -0.000038503 -0.000079376 0.000071474 11 1 0.000056025 0.000023178 -0.000006240 12 1 0.000749517 0.000303468 0.000036752 13 6 -0.000490950 0.000822989 0.000303891 14 1 -0.000080753 0.000039401 -0.000019163 15 1 0.000530289 -0.000635331 -0.000101115 16 1 -0.000033070 -0.000056594 0.000057924 17 6 0.000327963 -0.000720382 -0.000376273 18 1 0.000015412 0.000070332 -0.000170987 19 1 -0.000324406 0.000450537 0.000066226 20 1 0.000235147 0.000257782 0.000463228 21 6 -0.000791066 -0.000355705 -0.001097066 22 1 -0.000379683 0.000309271 0.000267874 23 1 0.000189801 0.000031969 -0.000351215 24 1 0.001109417 -0.000107837 0.001121985 25 6 -0.000021924 -0.000048555 0.000054517 26 1 -0.000008996 -0.000005627 0.000054153 27 1 0.000023574 0.000085083 0.000021883 28 6 0.000026098 -0.000086355 0.000022616 29 1 0.000027662 0.000014801 -0.000018686 30 1 0.000002675 0.000064621 -0.000022001 31 6 -0.000053708 0.000051372 0.000028664 32 1 0.000003156 -0.000043242 -0.000033363 33 6 0.000028282 0.000092493 -0.000036017 34 6 0.000067956 -0.000433480 -0.000212247 35 1 0.000656129 0.000105498 0.000422980 36 1 -0.000473444 -0.000120259 0.000292640 37 1 -0.000111868 0.000433342 -0.000494252 38 6 -0.000007410 0.000181386 0.000004569 39 1 0.000002867 -0.000035364 -0.000012119 40 7 -0.000479382 -0.001505319 0.001223963 41 1 -0.000141483 0.000226026 0.000061006 42 1 0.000024212 -0.000024089 0.000019017 43 6 0.000011192 -0.000187289 0.000022935 44 1 -0.000018242 0.000032650 -0.000022126 45 1 -0.000000952 0.000051024 -0.000003388 46 6 0.000052506 -0.000181982 -0.000050975 47 6 0.000218590 0.000152663 -0.000055450 48 1 -0.000092827 -0.000013415 0.000043142 49 1 -0.000069303 -0.000174872 0.000178166 50 1 -0.000084881 0.000068916 -0.000084458 51 6 0.000019625 -0.000010485 -0.000046971 52 1 -0.000024886 0.000109472 0.000070320 53 6 -0.000097326 0.000112458 -0.000024398 54 1 0.000018538 -0.000068557 -0.000000531 55 1 0.000003312 0.000027826 0.000064661 56 17 -0.000081649 -0.000136917 -0.000090255 57 1 -0.000539060 0.000065439 -0.000290608 58 1 0.000155864 0.000052313 -0.000266022 59 1 0.000769992 0.001348940 -0.000635240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505319 RMS 0.000343858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 20 Point Number: 250 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15211 NET REACTION COORDINATE UP TO THIS POINT = 39.79509 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779485 0.663485 0.589150 2 6 0 -2.893412 -0.691022 0.148807 3 6 0 -3.610011 -1.127447 -1.022057 4 6 0 -3.505974 -0.309046 -2.230058 5 6 0 -4.295795 1.010032 -1.886058 6 6 0 -3.766323 1.620145 -0.604761 7 1 0 -1.942872 -0.234869 -0.154500 8 1 0 -2.469311 -0.027205 -2.429313 9 1 0 -3.942938 -0.790537 -3.106882 10 1 0 -4.165107 1.680017 -2.738917 11 1 0 -5.364004 0.786732 -1.819342 12 1 0 -2.742167 1.982485 -0.763265 13 6 0 -3.036065 1.290501 1.767095 14 1 0 -1.999365 1.527364 1.516669 15 1 0 -3.543161 2.224564 2.022573 16 1 0 -3.051053 0.654765 2.654236 17 6 0 -5.200053 0.304003 1.018507 18 1 0 -5.212185 -0.433032 1.824675 19 1 0 -5.682816 1.209264 1.397873 20 1 0 -5.824147 -0.074312 0.206682 21 6 0 -4.544292 -2.261264 -1.005115 22 1 0 -3.964137 -3.127675 -1.363854 23 1 0 -4.910007 -2.516763 -0.012410 24 1 0 -5.361095 -2.133809 -1.716060 25 6 0 -2.656172 -1.709566 1.272968 26 1 0 -3.387631 -1.588335 2.076782 27 1 0 -2.802941 -2.723454 0.889826 28 6 0 -1.236777 -1.616947 1.866681 29 1 0 -1.114871 -0.664984 2.389525 30 1 0 -1.157374 -2.400957 2.629943 31 6 0 0.735893 -0.767485 0.644936 32 1 0 0.579862 0.139638 1.231626 33 6 0 -0.120957 -1.780725 0.859950 34 6 0 -0.039350 -3.123285 0.189359 35 1 0 -0.934034 -3.336528 -0.409709 36 1 0 0.821027 -3.213062 -0.473683 37 1 0 0.029634 -3.922248 0.936509 38 6 0 1.936110 -0.715668 -0.249971 39 1 0 1.827282 0.126490 -0.946052 40 7 0 -5.560413 4.366480 0.502332 41 1 0 -4.373692 2.496619 -0.329268 42 1 0 2.018071 -1.616664 -0.862113 43 6 0 3.232185 -0.500509 0.557720 44 1 0 3.098558 0.360146 1.221267 45 1 0 3.385627 -1.374107 1.204390 46 6 0 4.459105 -0.289191 -0.294949 47 6 0 4.896017 -1.471721 -1.112777 48 1 0 5.882123 -1.345206 -1.558046 49 1 0 4.930646 -2.369304 -0.487032 50 1 0 4.191554 -1.678801 -1.925481 51 6 0 5.085090 0.898300 -0.267474 52 1 0 4.694004 1.671320 0.391155 53 6 0 6.297642 1.291439 -1.031895 54 1 0 6.154122 2.246479 -1.538973 55 1 0 6.608629 0.550469 -1.764925 56 17 0 7.711438 1.547113 0.073275 57 1 0 -6.517321 4.388583 0.162887 58 1 0 -5.600569 4.610508 1.485943 59 1 0 -5.076983 5.132752 0.040947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679422 0.0746612 0.0685906 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1806138126 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 0.000111 0.000119 Rot= 1.000000 -0.000013 0.000004 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696218 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98947758D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73731518D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257583 0.000163588 0.000220621 2 6 0.000360734 0.000131933 0.000250195 3 6 0.000164637 -0.000170967 0.000102327 4 6 -0.000310558 -0.000126080 -0.000510768 5 6 0.000161667 -0.000005312 0.000055189 6 6 0.000390775 0.000676241 0.000068747 7 1 -0.000248065 -0.000083698 -0.000002009 8 1 0.000274208 0.000099666 0.000025821 9 1 0.000038660 0.000107351 0.000206808 10 1 0.000029625 0.000069584 -0.000068646 11 1 -0.000038516 -0.000012436 0.000034471 12 1 -0.000758796 -0.000350727 -0.000055029 13 6 0.000433714 -0.000707739 -0.000150424 14 1 -0.000112632 -0.000098510 0.000033079 15 1 -0.000400561 0.000509213 0.000043433 16 1 0.000040733 0.000048404 -0.000096548 17 6 -0.000405955 0.000705552 0.000309716 18 1 0.000000424 -0.000018625 0.000158302 19 1 0.000337231 -0.000453763 -0.000028960 20 1 -0.000187441 -0.000284525 -0.000476307 21 6 0.000866514 0.000445302 0.000494178 22 1 0.000393389 -0.000450218 -0.000337241 23 1 -0.000357645 -0.000121204 0.000678647 24 1 -0.000985337 0.000142930 -0.000817531 25 6 0.000004802 0.000147621 0.000031644 26 1 0.000041583 -0.000013776 -0.000047576 27 1 -0.000021870 -0.000053917 -0.000040633 28 6 0.000044019 0.000048144 -0.000026812 29 1 -0.000027808 -0.000061141 -0.000026205 30 1 0.000013403 -0.000000335 -0.000004424 31 6 -0.000039063 0.000036327 -0.000062139 32 1 0.000011716 0.000097941 0.000045638 33 6 -0.000077936 -0.000008834 0.000010875 34 6 0.000270073 -0.000156502 -0.000294870 35 1 0.000267182 0.000060939 0.000168994 36 1 -0.000332788 -0.000103935 0.000295344 37 1 -0.000099459 0.000204906 -0.000165314 38 6 0.000048782 0.000167806 -0.000005526 39 1 0.000015415 -0.000023324 -0.000046208 40 7 0.000090144 0.001260629 -0.001453157 41 1 0.000202963 -0.000263581 -0.000046623 42 1 0.000011332 -0.000082157 0.000013526 43 6 0.000008922 -0.000063395 0.000011054 44 1 -0.000013619 0.000027698 -0.000045386 45 1 -0.000020075 0.000053007 0.000029935 46 6 0.000051366 -0.000049733 0.000007103 47 6 -0.000018161 0.000251389 0.000206764 48 1 0.000166276 0.000128954 -0.000065087 49 1 0.000025360 -0.000242022 0.000172589 50 1 -0.000203218 -0.000005058 -0.000259216 51 6 -0.000061570 -0.000059296 0.000046339 52 1 0.000032211 -0.000030316 0.000023502 53 6 -0.000081018 0.000015375 0.000010346 54 1 0.000012084 -0.000044464 -0.000010458 55 1 0.000016474 -0.000038632 0.000008098 56 17 -0.000092846 -0.000106515 -0.000100544 57 1 0.000593358 -0.000047690 0.000337607 58 1 -0.000147211 -0.000020918 0.000536680 59 1 -0.000635213 -0.001241157 0.000606068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453157 RMS 0.000309209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 20 Point Number: 251 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15006 NET REACTION COORDINATE UP TO THIS POINT = 39.94516 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779716 0.663471 0.590042 2 6 0 -2.892739 -0.690470 0.149996 3 6 0 -3.608442 -1.127288 -1.021323 4 6 0 -3.503868 -0.308712 -2.230293 5 6 0 -4.294962 1.009885 -1.886074 6 6 0 -3.766930 1.620535 -0.604011 7 1 0 -1.943255 -0.233963 -0.153881 8 1 0 -2.465991 -0.025616 -2.427077 9 1 0 -3.939502 -0.789951 -3.107421 10 1 0 -4.163508 1.680631 -2.738720 11 1 0 -5.363218 0.785728 -1.820616 12 1 0 -2.745295 1.980348 -0.765245 13 6 0 -3.036810 1.289499 1.767770 14 1 0 -2.000526 1.525168 1.517911 15 1 0 -3.546074 2.225249 2.021128 16 1 0 -3.052796 0.654943 2.655250 17 6 0 -5.202124 0.303907 1.017390 18 1 0 -5.214416 -0.434171 1.823066 19 1 0 -5.683342 1.206963 1.399198 20 1 0 -5.823939 -0.075275 0.201912 21 6 0 -4.542650 -2.261054 -1.005535 22 1 0 -3.958171 -3.127000 -1.365213 23 1 0 -4.914016 -2.517820 -0.012580 24 1 0 -5.359682 -2.134830 -1.721572 25 6 0 -2.655160 -1.709302 1.273326 26 1 0 -3.386298 -1.588926 2.077366 27 1 0 -2.801911 -2.723112 0.889355 28 6 0 -1.235586 -1.616113 1.866190 29 1 0 -1.114299 -0.664119 2.388727 30 1 0 -1.154878 -2.399649 2.629641 31 6 0 0.735364 -0.765435 0.642819 32 1 0 0.579025 0.142887 1.228213 33 6 0 -0.120247 -1.779417 0.859194 34 6 0 -0.036689 -3.122953 0.190579 35 1 0 -0.927808 -3.336863 -0.411530 36 1 0 0.825609 -3.215798 -0.466951 37 1 0 0.027650 -3.919768 0.939134 38 6 0 1.936514 -0.714695 -0.251074 39 1 0 1.829714 0.127287 -0.947705 40 7 0 -5.563153 4.367429 0.502905 41 1 0 -4.373822 2.495829 -0.328337 42 1 0 2.018834 -1.616250 -0.862653 43 6 0 3.231411 -0.500376 0.558462 44 1 0 3.097575 0.360966 1.221128 45 1 0 3.383072 -1.373584 1.206028 46 6 0 4.458972 -0.290222 -0.293103 47 6 0 4.895313 -1.471439 -1.112904 48 1 0 5.897940 -1.358904 -1.525515 49 1 0 4.891959 -2.378574 -0.498522 50 1 0 4.211701 -1.651665 -1.950838 51 6 0 5.084796 0.897266 -0.266021 52 1 0 4.694780 1.670426 0.393108 53 6 0 6.296628 1.289059 -1.032026 54 1 0 6.153050 2.242764 -1.541447 55 1 0 6.606874 0.546239 -1.763543 56 17 0 7.710585 1.546408 0.072127 57 1 0 -6.519419 4.384366 0.166152 58 1 0 -5.603068 4.610061 1.488503 59 1 0 -5.081379 5.128392 0.039270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680538 0.0746693 0.0686010 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2631689337 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000003 -0.000064 -0.000028 Rot= 1.000000 -0.000010 0.000013 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696043 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99079546D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73691247D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312131 -0.000186587 -0.000131496 2 6 -0.000128466 0.000041701 -0.000046058 3 6 -0.000207511 0.000145381 -0.000256288 4 6 0.000445972 0.000146771 0.000333966 5 6 -0.000089983 0.000018289 -0.000042386 6 6 -0.000570375 -0.000769145 -0.000157796 7 1 0.000122248 0.000068083 0.000015045 8 1 -0.000382280 -0.000115343 -0.000011917 9 1 -0.000004057 -0.000014770 0.000031386 10 1 -0.000037884 -0.000086778 0.000122520 11 1 0.000050250 0.000012629 -0.000027586 12 1 0.000916232 0.000417411 0.000065429 13 6 -0.000708953 0.000586525 0.000134553 14 1 0.000320874 0.000155759 -0.000046745 15 1 0.000402053 -0.000485659 -0.000044911 16 1 -0.000030789 -0.000091230 0.000112955 17 6 0.000399821 -0.000768272 -0.000542669 18 1 -0.000022170 -0.000035577 -0.000086649 19 1 -0.000295820 0.000440571 -0.000007491 20 1 0.000232268 0.000311051 0.000577342 21 6 -0.000604288 -0.000609536 -0.000213876 22 1 -0.000453218 0.000407367 0.000292097 23 1 0.000492825 0.000198059 -0.000780922 24 1 0.000689210 -0.000057078 0.000600986 25 6 0.000045628 -0.000088204 -0.000006955 26 1 -0.000029934 0.000017791 0.000017710 27 1 0.000016029 0.000053263 0.000029593 28 6 -0.000023253 0.000032576 -0.000016090 29 1 0.000019538 0.000059588 0.000026051 30 1 -0.000025141 -0.000063996 0.000032428 31 6 0.000052571 0.000175712 -0.000038560 32 1 -0.000012117 -0.000123406 -0.000050438 33 6 0.000048729 0.000033273 -0.000068668 34 6 -0.000060684 0.000270446 0.000424588 35 1 -0.000342982 0.000011486 -0.000227909 36 1 0.000505484 -0.000044741 -0.000352679 37 1 -0.000051171 -0.000228867 0.000250005 38 6 -0.000006411 0.000047091 -0.000041301 39 1 -0.000026052 -0.000046970 -0.000026994 40 7 -0.000453275 -0.001339664 0.001886398 41 1 -0.000148482 0.000299645 0.000023800 42 1 0.000013245 -0.000003326 0.000029245 43 6 -0.000028137 0.000035739 0.000066026 44 1 -0.000023052 0.000010481 -0.000040362 45 1 0.000011627 0.000032471 0.000009679 46 6 -0.000032486 0.000105775 0.000175605 47 6 -0.000055968 -0.000298320 -0.000104080 48 1 -0.000205886 -0.000011776 0.000025655 49 1 0.000052594 0.000298874 -0.000276227 50 1 0.000190060 -0.000039073 0.000224899 51 6 -0.000022564 -0.000019760 0.000095876 52 1 0.000021681 -0.000029705 -0.000030846 53 6 -0.000038413 -0.000103167 0.000024661 54 1 -0.000007987 0.000014029 -0.000006600 55 1 0.000017669 -0.000031640 -0.000013139 56 17 0.000016349 -0.000045908 -0.000076001 57 1 -0.000538806 0.000091438 -0.000271934 58 1 0.000196905 -0.000073422 -0.001065199 59 1 0.000700865 0.001272648 -0.000517726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886398 RMS 0.000337250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 20 Point Number: 252 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15321 NET REACTION COORDINATE UP TO THIS POINT = 40.09836 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779980 0.662767 0.589592 2 6 0 -2.892779 -0.689546 0.149203 3 6 0 -3.608616 -1.126972 -1.022694 4 6 0 -3.504345 -0.307941 -2.230285 5 6 0 -4.294804 1.010467 -1.885591 6 6 0 -3.766537 1.620236 -0.603958 7 1 0 -1.943420 -0.232548 -0.154541 8 1 0 -2.467933 -0.025497 -2.429234 9 1 0 -3.941724 -0.788687 -3.106107 10 1 0 -4.164580 1.680949 -2.738063 11 1 0 -5.362844 0.786124 -1.819297 12 1 0 -2.742134 1.983525 -0.761258 13 6 0 -3.037760 1.289832 1.768184 14 1 0 -1.999884 1.526369 1.519020 15 1 0 -3.544656 2.224713 2.022398 16 1 0 -3.054052 0.654487 2.655729 17 6 0 -5.200585 0.302278 1.017730 18 1 0 -5.213431 -0.436393 1.822888 19 1 0 -5.683017 1.206720 1.398501 20 1 0 -5.824578 -0.074457 0.205326 21 6 0 -4.542130 -2.261414 -1.006172 22 1 0 -3.960998 -3.127464 -1.364253 23 1 0 -4.907636 -2.516306 -0.013716 24 1 0 -5.358902 -2.134952 -1.719155 25 6 0 -2.654282 -1.709093 1.272010 26 1 0 -3.386342 -1.590351 2.075565 27 1 0 -2.798508 -2.722838 0.887354 28 6 0 -1.235370 -1.614194 1.866012 29 1 0 -1.114674 -0.661626 2.387700 30 1 0 -1.154865 -2.397377 2.630098 31 6 0 0.735515 -0.764518 0.641236 32 1 0 0.578334 0.144743 1.224303 33 6 0 -0.119449 -1.778507 0.859791 34 6 0 -0.036837 -3.123203 0.193278 35 1 0 -0.916308 -3.324677 -0.430758 36 1 0 0.839952 -3.228875 -0.444286 37 1 0 -0.002326 -3.920504 0.943471 38 6 0 1.937252 -0.717189 -0.251697 39 1 0 1.830390 0.119475 -0.954652 40 7 0 -5.564917 4.364201 0.503842 41 1 0 -4.374347 2.496308 -0.328640 42 1 0 2.021831 -1.622907 -0.856837 43 6 0 3.229910 -0.496586 0.559188 44 1 0 3.093315 0.368836 1.215888 45 1 0 3.381178 -1.365524 1.212535 46 6 0 4.458241 -0.289448 -0.291350 47 6 0 4.892422 -1.469548 -1.114599 48 1 0 5.903581 -1.365254 -1.508669 49 1 0 4.867324 -2.382671 -0.510276 50 1 0 4.221620 -1.632552 -1.966543 51 6 0 5.085936 0.896848 -0.263957 52 1 0 4.697973 1.670538 0.395523 53 6 0 6.297369 1.285879 -1.031664 54 1 0 6.153818 2.237861 -1.544378 55 1 0 6.606934 0.540249 -1.760827 56 17 0 7.711577 1.545982 0.071408 57 1 0 -6.522582 4.384397 0.166677 58 1 0 -5.602871 4.610563 1.486050 59 1 0 -5.083505 5.130027 0.039933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682592 0.0746660 0.0686057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4412223277 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000062 0.000062 0.000014 Rot= 1.000000 0.000014 0.000004 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696361 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10062393D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73481441D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343811 0.000197775 0.000160397 2 6 -0.000133130 -0.000267850 -0.000196181 3 6 0.000318731 0.000055017 0.000318212 4 6 -0.000253369 -0.000020815 0.000040449 5 6 0.000062222 -0.000021313 0.000018099 6 6 0.000630333 0.000776223 0.000210622 7 1 0.000093736 0.000015114 -0.000027927 8 1 0.000352693 0.000083986 -0.000009955 9 1 -0.000111051 -0.000156329 -0.000369845 10 1 0.000047478 0.000084589 -0.000103228 11 1 -0.000036887 0.000020573 0.000033176 12 1 -0.000963430 -0.000459793 -0.000055005 13 6 0.000781538 -0.000387323 -0.000099851 14 1 -0.000586529 -0.000211852 0.000117348 15 1 -0.000316188 0.000320666 0.000040067 16 1 0.000030674 0.000096457 -0.000157773 17 6 -0.000327334 0.000492932 0.000547172 18 1 0.000058373 0.000138082 -0.000008004 19 1 0.000198860 -0.000287655 0.000045675 20 1 -0.000225394 -0.000323927 -0.000588176 21 6 0.000565253 0.000672705 -0.000285337 22 1 0.000404155 -0.000459870 -0.000313465 23 1 -0.000546654 -0.000236606 0.000895032 24 1 -0.000442897 0.000066720 -0.000228794 25 6 0.000011064 0.000107883 0.000040350 26 1 0.000004361 -0.000010019 -0.000016444 27 1 -0.000021706 -0.000042385 -0.000032884 28 6 0.000020130 0.000020208 -0.000006230 29 1 -0.000012197 0.000030196 0.000012871 30 1 -0.000010416 0.000056847 -0.000021826 31 6 -0.000039007 -0.000125748 -0.000104577 32 1 0.000016313 0.000085269 0.000034502 33 6 0.000033564 -0.000012654 -0.000031425 34 6 -0.000007036 0.000055668 0.000067609 35 1 -0.000152469 0.000010679 -0.000114139 36 1 0.000078385 0.000097365 0.000043958 37 1 0.000038336 -0.000171455 0.000101416 38 6 0.000003689 -0.000123270 -0.000031062 39 1 -0.000010567 0.000019855 0.000022637 40 7 0.000148594 0.001074057 -0.002072010 41 1 0.000138680 -0.000240853 -0.000013346 42 1 -0.000010012 0.000015511 -0.000005145 43 6 -0.000045919 0.000101074 0.000014386 44 1 0.000026435 -0.000003778 0.000036963 45 1 0.000025131 -0.000009104 -0.000012045 46 6 -0.000069657 0.000007440 0.000029023 47 6 -0.000032573 -0.000105399 -0.000257965 48 1 -0.000290489 -0.000089473 0.000044755 49 1 0.000042760 0.000217181 -0.000106801 50 1 0.000188710 -0.000017316 0.000334962 51 6 0.000086692 0.000004218 0.000019454 52 1 -0.000005308 0.000042375 -0.000002116 53 6 0.000066063 -0.000135785 -0.000004849 54 1 0.000021682 0.000017446 0.000012833 55 1 0.000000845 0.000068597 0.000033453 56 17 0.000052741 -0.000011977 -0.000095163 57 1 0.000539483 -0.000047334 0.000294202 58 1 -0.000194472 0.000095568 0.001325278 59 1 -0.000586827 -0.001168393 0.000476669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072010 RMS 0.000326443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 20 Point Number: 253 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15142 NET REACTION COORDINATE UP TO THIS POINT = 40.24978 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779604 0.663107 0.590318 2 6 0 -2.891719 -0.690779 0.148530 3 6 0 -3.607322 -1.126471 -1.022442 4 6 0 -3.503391 -0.307432 -2.230710 5 6 0 -4.295304 1.010412 -1.885599 6 6 0 -3.767356 1.620833 -0.603219 7 1 0 -1.941714 -0.233161 -0.154144 8 1 0 -2.465904 -0.023716 -2.427788 9 1 0 -3.938360 -0.788980 -3.109175 10 1 0 -4.164656 1.681891 -2.737821 11 1 0 -5.363362 0.785784 -1.819627 12 1 0 -2.746006 1.981397 -0.764336 13 6 0 -3.037126 1.289007 1.768526 14 1 0 -2.001552 1.524988 1.518220 15 1 0 -3.546207 2.224360 2.022610 16 1 0 -3.053012 0.653704 2.655557 17 6 0 -5.201650 0.302262 1.017446 18 1 0 -5.212756 -0.434012 1.824201 19 1 0 -5.684712 1.206003 1.397390 20 1 0 -5.822886 -0.078802 0.202503 21 6 0 -4.540620 -2.260895 -1.006274 22 1 0 -3.956254 -3.127242 -1.364036 23 1 0 -4.911630 -2.516923 -0.012961 24 1 0 -5.357386 -2.135736 -1.720496 25 6 0 -2.653736 -1.709828 1.271566 26 1 0 -3.387315 -1.592906 2.073943 27 1 0 -2.795358 -2.723719 0.885766 28 6 0 -1.235554 -1.612296 1.866301 29 1 0 -1.115682 -0.657818 2.385098 30 1 0 -1.154967 -2.392832 2.632883 31 6 0 0.735510 -0.765525 0.640265 32 1 0 0.578673 0.145584 1.221077 33 6 0 -0.119336 -1.779096 0.860799 34 6 0 -0.038289 -3.123915 0.194314 35 1 0 -0.900286 -3.306102 -0.460730 36 1 0 0.858423 -3.242691 -0.413471 37 1 0 -0.043112 -3.924644 0.942769 38 6 0 1.937609 -0.720691 -0.251852 39 1 0 1.829496 0.111492 -0.959891 40 7 0 -5.566993 4.364769 0.504276 41 1 0 -4.375467 2.495472 -0.327065 42 1 0 2.024344 -1.629667 -0.851560 43 6 0 3.228885 -0.493158 0.559198 44 1 0 3.090163 0.375448 1.211342 45 1 0 3.381700 -1.358200 1.217307 46 6 0 4.457196 -0.287851 -0.291497 47 6 0 4.888812 -1.468386 -1.115526 48 1 0 5.896932 -1.364354 -1.514275 49 1 0 4.867231 -2.380058 -0.510925 50 1 0 4.215199 -1.633292 -1.963026 51 6 0 5.087412 0.897073 -0.263552 52 1 0 4.701750 1.671581 0.396493 53 6 0 6.299119 1.284009 -1.031697 54 1 0 6.156148 2.234985 -1.546430 55 1 0 6.608973 0.536956 -1.759066 56 17 0 7.712634 1.546067 0.071274 57 1 0 -6.523660 4.383726 0.167975 58 1 0 -5.605451 4.607670 1.490455 59 1 0 -5.083373 5.124596 0.039740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682697 0.0746603 0.0686027 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4655461418 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000069 -0.000069 -0.000042 Rot= 1.000000 0.000013 0.000008 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696474 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10009853D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73656293D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329658 -0.000103928 -0.000219867 2 6 0.000304152 0.000466300 0.000343981 3 6 -0.000208456 -0.000137949 -0.000325008 4 6 0.000156818 -0.000030316 -0.000367618 5 6 -0.000046315 0.000109277 -0.000015326 6 6 -0.000716848 -0.000749551 -0.000174671 7 1 -0.000224244 -0.000062133 0.000026204 8 1 -0.000275715 -0.000053085 0.000029055 9 1 0.000143516 0.000263906 0.000569747 10 1 -0.000035207 -0.000109813 0.000124707 11 1 0.000015038 -0.000021143 -0.000049372 12 1 0.000921068 0.000442395 0.000065345 13 6 -0.000896713 0.000249431 0.000083435 14 1 0.000655369 0.000225088 -0.000044040 15 1 0.000260901 -0.000374564 -0.000052970 16 1 0.000006589 -0.000043948 0.000080081 17 6 0.000207499 -0.000174989 -0.000561269 18 1 -0.000097112 -0.000220381 0.000105538 19 1 -0.000050756 0.000053165 -0.000115786 20 1 0.000233816 0.000261557 0.000546547 21 6 -0.000210208 -0.000661751 0.000573779 22 1 -0.000319269 0.000303374 0.000153678 23 1 0.000504891 0.000220935 -0.000750637 24 1 0.000020243 0.000040938 -0.000117432 25 6 0.000019351 -0.000097815 -0.000136915 26 1 0.000003752 0.000018355 0.000006598 27 1 -0.000011176 0.000019091 0.000048449 28 6 0.000015066 0.000183005 0.000034525 29 1 -0.000006067 -0.000098476 -0.000047047 30 1 0.000030460 -0.000017323 0.000006186 31 6 -0.000008587 0.000054339 0.000099852 32 1 -0.000014769 -0.000109760 -0.000024390 33 6 0.000005040 0.000084255 0.000219975 34 6 -0.000107339 -0.000281012 0.000033253 35 1 0.000273826 -0.000109293 0.000115207 36 1 -0.000310094 0.000051854 0.000123168 37 1 0.000017118 0.000279201 -0.000304135 38 6 0.000051049 -0.000146108 0.000024775 39 1 0.000021035 0.000047594 0.000013920 40 7 -0.000438207 -0.001015045 0.002073595 41 1 -0.000029026 0.000186083 -0.000009422 42 1 -0.000015744 -0.000032090 -0.000074531 43 6 -0.000044413 0.000190271 -0.000009701 44 1 0.000014540 -0.000040514 0.000017941 45 1 -0.000010196 -0.000066177 -0.000025566 46 6 0.000041173 0.000035692 -0.000044427 47 6 -0.000146847 0.000409075 0.000249479 48 1 0.000422127 0.000057927 -0.000178468 49 1 0.000024173 -0.000395184 0.000386289 50 1 -0.000401339 -0.000065834 -0.000379292 51 6 0.000038290 0.000046518 0.000021172 52 1 -0.000035521 -0.000034057 -0.000051034 53 6 0.000088865 -0.000045906 -0.000001811 54 1 0.000000431 0.000026033 0.000000036 55 1 -0.000007592 0.000000732 -0.000034484 56 17 0.000151003 -0.000000931 -0.000019509 57 1 -0.000315596 0.000110577 -0.000161789 58 1 0.000182659 -0.000152077 -0.001575699 59 1 0.000483158 0.001014186 -0.000304300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073595 RMS 0.000331891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 20 Point Number: 254 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15340 NET REACTION COORDINATE UP TO THIS POINT = 40.40319 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.780390 0.662352 0.589413 2 6 0 -2.892401 -0.688645 0.149119 3 6 0 -3.607195 -1.126289 -1.023639 4 6 0 -3.502893 -0.306643 -2.231172 5 6 0 -4.294649 1.011109 -1.885833 6 6 0 -3.767352 1.620405 -0.603642 7 1 0 -1.943508 -0.231131 -0.154572 8 1 0 -2.466248 -0.022964 -2.428967 9 1 0 -3.939877 -0.786722 -3.106930 10 1 0 -4.164451 1.682209 -2.737881 11 1 0 -5.362700 0.786029 -1.820196 12 1 0 -2.743107 1.984277 -0.760423 13 6 0 -3.039318 1.288676 1.768673 14 1 0 -2.001709 1.528397 1.520133 15 1 0 -3.548200 2.222038 2.024414 16 1 0 -3.054071 0.652273 2.655208 17 6 0 -5.201252 0.300998 1.016665 18 1 0 -5.214531 -0.436886 1.823130 19 1 0 -5.684137 1.204837 1.396294 20 1 0 -5.823673 -0.077800 0.203805 21 6 0 -4.539996 -2.261521 -1.008199 22 1 0 -3.956423 -3.126775 -1.365349 23 1 0 -4.907967 -2.516612 -0.016292 24 1 0 -5.355626 -2.136188 -1.724470 25 6 0 -2.653655 -1.709089 1.270787 26 1 0 -3.388114 -1.594230 2.072463 27 1 0 -2.793426 -2.722798 0.883943 28 6 0 -1.236259 -1.610426 1.867265 29 1 0 -1.117207 -0.655465 2.384753 30 1 0 -1.156163 -2.389974 2.634969 31 6 0 0.736206 -0.765976 0.642405 32 1 0 0.579593 0.144733 1.223177 33 6 0 -0.119472 -1.778759 0.863135 34 6 0 -0.040187 -3.123148 0.194997 35 1 0 -0.888185 -3.293068 -0.481190 36 1 0 0.868854 -3.250242 -0.392716 37 1 0 -0.071594 -3.926492 0.939422 38 6 0 1.937578 -0.721625 -0.250874 39 1 0 1.828020 0.109801 -0.959564 40 7 0 -5.569058 4.361588 0.506683 41 1 0 -4.375818 2.495717 -0.328267 42 1 0 2.023434 -1.631156 -0.850063 43 6 0 3.229513 -0.491899 0.558623 44 1 0 3.090486 0.376722 1.210430 45 1 0 3.383573 -1.356568 1.216954 46 6 0 4.457682 -0.286797 -0.292607 47 6 0 4.887304 -1.470007 -1.113434 48 1 0 5.884761 -1.359301 -1.538066 49 1 0 4.890696 -2.374877 -0.497041 50 1 0 4.194590 -1.653454 -1.942417 51 6 0 5.088332 0.897924 -0.265751 52 1 0 4.701318 1.673265 0.392131 53 6 0 6.301120 1.283983 -1.032864 54 1 0 6.159353 2.235055 -1.547851 55 1 0 6.611130 0.536558 -1.759894 56 17 0 7.714263 1.545687 0.070863 57 1 0 -6.526038 4.384849 0.168580 58 1 0 -5.607774 4.606817 1.488784 59 1 0 -5.085354 5.126794 0.044655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683679 0.0746399 0.0685923 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4736562188 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000102 0.000037 0.000017 Rot= 1.000000 0.000004 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696845 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99763429D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73482109D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224259 0.000030115 0.000193486 2 6 -0.000322950 -0.000420707 -0.000537161 3 6 0.000160608 0.000122072 0.000237512 4 6 -0.000003807 0.000162684 0.000532563 5 6 0.000028549 -0.000099449 -0.000002764 6 6 0.000731730 0.000737385 0.000191869 7 1 0.000251367 0.000067054 0.000000006 8 1 0.000127391 0.000008801 -0.000040937 9 1 -0.000164083 -0.000324217 -0.000644680 10 1 0.000046366 0.000066415 -0.000079453 11 1 0.000046813 0.000017961 0.000028106 12 1 -0.000946184 -0.000429141 -0.000058919 13 6 0.000964604 -0.000029483 -0.000108926 14 1 -0.000764322 -0.000293049 0.000113132 15 1 -0.000318534 0.000355629 0.000064655 16 1 -0.000001623 -0.000004019 -0.000062047 17 6 -0.000089491 -0.000106010 0.000566758 18 1 0.000121944 0.000279343 -0.000243458 19 1 -0.000060968 0.000087724 0.000102792 20 1 -0.000230575 -0.000212084 -0.000470936 21 6 0.000175515 0.000679334 -0.000788419 22 1 0.000257522 -0.000364691 -0.000172901 23 1 -0.000404336 -0.000195533 0.000655176 24 1 0.000093169 -0.000021297 0.000329723 25 6 0.000071906 -0.000017841 -0.000016208 26 1 -0.000063885 0.000042411 0.000089763 27 1 0.000015942 -0.000001137 -0.000022268 28 6 -0.000069965 -0.000006655 0.000013075 29 1 0.000018867 0.000056286 0.000032892 30 1 -0.000010888 -0.000009638 -0.000016656 31 6 0.000018486 -0.000112600 0.000014258 32 1 0.000015373 0.000133384 0.000076645 33 6 0.000026929 -0.000017733 0.000058952 34 6 0.000069297 -0.000116027 -0.000202753 35 1 0.000136686 -0.000062682 0.000101998 36 1 -0.000353252 0.000013516 0.000152105 37 1 0.000069466 0.000214817 -0.000095840 38 6 -0.000004377 -0.000105198 0.000066348 39 1 0.000006981 0.000048875 -0.000024522 40 7 0.000264950 0.000920642 -0.002169517 41 1 0.000077722 -0.000140797 0.000036376 42 1 0.000002356 0.000035368 0.000016860 43 6 -0.000019107 0.000033572 -0.000049086 44 1 0.000002851 0.000042959 0.000050982 45 1 -0.000009550 -0.000033234 0.000028909 46 6 0.000026179 -0.000063314 -0.000115354 47 6 -0.000096926 0.000047947 0.000022638 48 1 -0.000025581 0.000124505 0.000052691 49 1 0.000071831 -0.000123960 0.000093305 50 1 0.000017523 -0.000021002 -0.000083920 51 6 0.000078158 -0.000051034 -0.000156636 52 1 -0.000025763 0.000075965 0.000098619 53 6 0.000060793 -0.000038486 -0.000069083 54 1 -0.000018678 -0.000012514 0.000014353 55 1 -0.000012339 0.000033337 0.000023128 56 17 0.000085359 -0.000042134 -0.000020072 57 1 0.000318758 -0.000084216 0.000182772 58 1 -0.000185305 0.000139310 0.001649788 59 1 -0.000483761 -0.001017533 0.000360285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169517 RMS 0.000329722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 20 Point Number: 255 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15260 NET REACTION COORDINATE UP TO THIS POINT = 40.55578 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.780877 0.662874 0.589981 2 6 0 -2.891673 -0.689819 0.147544 3 6 0 -3.605885 -1.125909 -1.024181 4 6 0 -3.502082 -0.305829 -2.231242 5 6 0 -4.295048 1.011072 -1.885932 6 6 0 -3.768388 1.621279 -0.603131 7 1 0 -1.941643 -0.231004 -0.153651 8 1 0 -2.465388 -0.021164 -2.428328 9 1 0 -3.936197 -0.787445 -3.110218 10 1 0 -4.164493 1.682919 -2.737681 11 1 0 -5.362814 0.785535 -1.820772 12 1 0 -2.746976 1.982926 -0.762994 13 6 0 -3.040249 1.289543 1.769373 14 1 0 -2.005453 1.529007 1.519848 15 1 0 -3.552661 2.222809 2.024942 16 1 0 -3.054902 0.652420 2.655301 17 6 0 -5.202686 0.300039 1.015781 18 1 0 -5.213994 -0.436083 1.822252 19 1 0 -5.687943 1.203901 1.394011 20 1 0 -5.822984 -0.081466 0.200710 21 6 0 -4.537827 -2.261346 -1.009485 22 1 0 -3.952703 -3.127063 -1.366150 23 1 0 -4.908479 -2.517846 -0.017073 24 1 0 -5.353376 -2.136839 -1.723745 25 6 0 -2.653877 -1.709368 1.270378 26 1 0 -3.389081 -1.593517 2.071796 27 1 0 -2.793074 -2.723193 0.883855 28 6 0 -1.236970 -1.610180 1.867773 29 1 0 -1.118079 -0.654898 2.385027 30 1 0 -1.157333 -2.389474 2.635736 31 6 0 0.736627 -0.766116 0.644810 32 1 0 0.581432 0.144123 1.227368 33 6 0 -0.119878 -1.778452 0.863964 34 6 0 -0.041036 -3.122534 0.194889 35 1 0 -0.888048 -3.293952 -0.480454 36 1 0 0.866593 -3.249517 -0.392805 37 1 0 -0.071372 -3.924820 0.939018 38 6 0 1.937313 -0.721127 -0.249278 39 1 0 1.827141 0.111244 -0.956976 40 7 0 -5.571001 4.362752 0.507450 41 1 0 -4.377156 2.495656 -0.327173 42 1 0 2.022170 -1.629966 -0.849388 43 6 0 3.230332 -0.492193 0.558570 44 1 0 3.092703 0.376114 1.211376 45 1 0 3.384970 -1.357472 1.216147 46 6 0 4.457729 -0.287053 -0.294263 47 6 0 4.887938 -1.471509 -1.112006 48 1 0 5.868862 -1.343694 -1.569760 49 1 0 4.931985 -2.367234 -0.481911 50 1 0 4.173326 -1.682952 -1.916489 51 6 0 5.088669 0.897657 -0.267939 52 1 0 4.701596 1.673244 0.390227 53 6 0 6.302015 1.284519 -1.033991 54 1 0 6.160371 2.236243 -1.547637 55 1 0 6.612902 0.538429 -1.761775 56 17 0 7.714681 1.545242 0.070702 57 1 0 -6.526321 4.384607 0.167448 58 1 0 -5.613318 4.601513 1.494755 59 1 0 -5.084937 5.124825 0.048453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682962 0.0746269 0.0685816 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3460036334 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000027 -0.000050 0.000064 Rot= 1.000000 0.000008 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696960 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99574176D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73700826D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221667 0.000028311 -0.000231715 2 6 0.000439626 0.000405184 0.000570629 3 6 -0.000094261 -0.000058572 -0.000161375 4 6 -0.000119708 -0.000179336 -0.000727310 5 6 -0.000046688 0.000126035 -0.000014276 6 6 -0.000649416 -0.000621899 -0.000061204 7 1 -0.000290089 -0.000116059 -0.000011662 8 1 0.000058396 0.000024571 0.000042513 9 1 0.000135985 0.000329148 0.000593309 10 1 -0.000020176 -0.000050338 0.000042133 11 1 -0.000081058 -0.000022900 -0.000023043 12 1 0.000788422 0.000354757 0.000049126 13 6 -0.001166336 0.000035297 0.000107347 14 1 0.000747469 0.000229835 -0.000069712 15 1 0.000326992 -0.000433227 -0.000100589 16 1 0.000045171 0.000049857 0.000030791 17 6 -0.000003261 0.000350014 -0.000577056 18 1 -0.000092888 -0.000276749 0.000293140 19 1 0.000132920 -0.000224930 -0.000082507 20 1 0.000200395 0.000130823 0.000341143 21 6 0.000305939 -0.000479145 0.000675935 22 1 -0.000138787 0.000129673 0.000007720 23 1 0.000235160 0.000111767 -0.000246523 24 1 -0.000454802 0.000100785 -0.000512898 25 6 -0.000090113 0.000077473 0.000073549 26 1 0.000098102 -0.000052125 -0.000135946 27 1 -0.000034884 -0.000054087 0.000025694 28 6 -0.000033154 0.000061696 0.000023122 29 1 -0.000013193 -0.000030620 -0.000000448 30 1 0.000008552 -0.000026770 -0.000002734 31 6 0.000086909 0.000146682 0.000109321 32 1 -0.000015767 -0.000068484 -0.000053712 33 6 -0.000067445 -0.000056789 0.000020177 34 6 0.000008004 0.000418595 0.000184888 35 1 -0.000458825 -0.000009917 -0.000236883 36 1 0.000384030 -0.000018197 -0.000235920 37 1 0.000053785 -0.000297447 0.000347621 38 6 -0.000022387 0.000069446 0.000034106 39 1 -0.000004615 -0.000031861 0.000000987 40 7 -0.000329226 -0.000718874 0.002151588 41 1 -0.000029685 0.000107052 0.000001008 42 1 -0.000017937 -0.000016761 -0.000011876 43 6 0.000077324 0.000003118 0.000038830 44 1 0.000000127 -0.000044830 -0.000029901 45 1 -0.000004642 0.000023219 0.000003654 46 6 -0.000061074 0.000057682 -0.000009523 47 6 -0.000027155 -0.000438920 -0.000130088 48 1 -0.000257553 -0.000084769 0.000136445 49 1 -0.000019834 0.000353014 -0.000391452 50 1 0.000456138 0.000071162 0.000393162 51 6 -0.000023011 0.000082939 -0.000013676 52 1 0.000032870 -0.000098383 -0.000046278 53 6 0.000003777 0.000037246 -0.000008799 54 1 -0.000019258 0.000032390 -0.000008460 55 1 0.000001058 -0.000034753 -0.000021727 56 17 0.000035580 -0.000073298 -0.000019983 57 1 -0.000322326 0.000083739 -0.000161368 58 1 0.000191081 -0.000209212 -0.001770646 59 1 0.000377409 0.000797745 -0.000188648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151588 RMS 0.000333003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 20 Point Number: 256 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15345 NET REACTION COORDINATE UP TO THIS POINT = 40.70923 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.782078 0.662586 0.589347 2 6 0 -2.892529 -0.687876 0.149117 3 6 0 -3.605806 -1.125255 -1.024424 4 6 0 -3.500826 -0.305054 -2.232018 5 6 0 -4.294517 1.011784 -1.886600 6 6 0 -3.768944 1.621157 -0.603290 7 1 0 -1.943566 -0.230403 -0.153683 8 1 0 -2.463586 -0.019997 -2.427619 9 1 0 -3.935933 -0.784883 -3.109105 10 1 0 -4.163633 1.683582 -2.738284 11 1 0 -5.362539 0.785271 -1.822397 12 1 0 -2.745427 1.985845 -0.759794 13 6 0 -3.042471 1.289012 1.769333 14 1 0 -2.005001 1.529956 1.521457 15 1 0 -3.552918 2.221377 2.024920 16 1 0 -3.056289 0.652720 2.655828 17 6 0 -5.203138 0.300342 1.015248 18 1 0 -5.216168 -0.437141 1.822035 19 1 0 -5.687034 1.203455 1.394466 20 1 0 -5.824106 -0.079883 0.201420 21 6 0 -4.537606 -2.261327 -1.010709 22 1 0 -3.951968 -3.126174 -1.367369 23 1 0 -4.908497 -2.517395 -0.019003 24 1 0 -5.352807 -2.137188 -1.728571 25 6 0 -2.654791 -1.708148 1.271136 26 1 0 -3.389186 -1.592554 2.072531 27 1 0 -2.795774 -2.721971 0.884826 28 6 0 -1.237633 -1.610667 1.868292 29 1 0 -1.118505 -0.657006 2.388187 30 1 0 -1.158100 -2.392122 2.634089 31 6 0 0.736654 -0.764766 0.646333 32 1 0 0.581374 0.144975 1.229460 33 6 0 -0.120456 -1.777095 0.864215 34 6 0 -0.040842 -3.121237 0.195783 35 1 0 -0.903659 -3.305938 -0.455582 36 1 0 0.852487 -3.239019 -0.415100 37 1 0 -0.041197 -3.921466 0.942916 38 6 0 1.937252 -0.719766 -0.248309 39 1 0 1.827724 0.113683 -0.954891 40 7 0 -5.573409 4.359119 0.508088 41 1 0 -4.378596 2.495522 -0.327819 42 1 0 2.020321 -1.628175 -0.849620 43 6 0 3.231573 -0.493744 0.558397 44 1 0 3.095391 0.373576 1.212671 45 1 0 3.385810 -1.360128 1.214587 46 6 0 4.458351 -0.287750 -0.295355 47 6 0 4.892382 -1.471645 -1.111547 48 1 0 5.862658 -1.330523 -1.587374 49 1 0 4.963467 -2.361594 -0.476052 50 1 0 4.168593 -1.701650 -1.901735 51 6 0 5.088476 0.897432 -0.268703 52 1 0 4.701122 1.671686 0.390658 53 6 0 6.301500 1.286238 -1.034413 54 1 0 6.159335 2.239605 -1.544908 55 1 0 6.611923 0.542365 -1.764771 56 17 0 7.715259 1.543366 0.070091 57 1 0 -6.528885 4.384321 0.165118 58 1 0 -5.616424 4.600839 1.490711 59 1 0 -5.086473 5.124671 0.050864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684756 0.0746040 0.0685720 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2899565226 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000041 0.000081 0.000053 Rot= 1.000000 0.000001 -0.000001 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697211 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10144333D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73634273D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261704 0.000015701 0.000118852 2 6 -0.000448980 -0.000381962 -0.000399777 3 6 0.000012491 0.000070561 -0.000063349 4 6 0.000300829 0.000232886 0.000733913 5 6 0.000037175 -0.000068733 -0.000003937 6 6 0.000460665 0.000500603 0.000005973 7 1 0.000336603 0.000200766 0.000019906 8 1 -0.000210866 -0.000076501 -0.000039807 9 1 -0.000111422 -0.000300037 -0.000476935 10 1 -0.000017921 -0.000012802 0.000043122 11 1 0.000165140 0.000078368 0.000018506 12 1 -0.000680528 -0.000324473 -0.000020657 13 6 0.001084474 -0.000035430 -0.000167401 14 1 -0.000761789 -0.000243395 0.000092726 15 1 -0.000316083 0.000468024 0.000108865 16 1 -0.000075463 -0.000094828 -0.000035511 17 6 -0.000029884 -0.000453119 0.000337712 18 1 0.000089558 0.000223095 -0.000247400 19 1 -0.000156393 0.000259950 0.000087657 20 1 -0.000142061 -0.000078076 -0.000234733 21 6 -0.000278601 0.000260763 -0.000586779 22 1 0.000036768 -0.000091398 -0.000007140 23 1 -0.000042237 -0.000036221 0.000063968 24 1 0.000432230 -0.000015565 0.000522328 25 6 0.000065396 -0.000100481 -0.000090600 26 1 -0.000140285 0.000080250 0.000161530 27 1 0.000041754 0.000073134 -0.000010162 28 6 0.000011454 -0.000047315 0.000013357 29 1 0.000002377 0.000070472 0.000008896 30 1 -0.000005966 -0.000004499 0.000026435 31 6 0.000006678 -0.000023874 -0.000008722 32 1 0.000003346 -0.000012785 -0.000023595 33 6 0.000101666 0.000034592 -0.000064030 34 6 -0.000063409 0.000303670 0.000247587 35 1 -0.000375362 -0.000015996 -0.000240826 36 1 0.000404637 0.000057337 -0.000257402 37 1 0.000010919 -0.000325324 0.000326868 38 6 -0.000072589 -0.000005494 -0.000033349 39 1 -0.000016809 -0.000046824 0.000034180 40 7 -0.000052348 0.000627988 -0.002254674 41 1 0.000062556 -0.000095575 0.000011456 42 1 -0.000002477 0.000108133 0.000046026 43 6 0.000031070 -0.000087548 0.000015637 44 1 0.000010578 -0.000000613 0.000008667 45 1 0.000024389 0.000003698 -0.000021207 46 6 -0.000010650 0.000015161 0.000053217 47 6 0.000267608 -0.000285778 -0.000059549 48 1 -0.000182717 -0.000188484 0.000102209 49 1 -0.000132183 0.000267337 -0.000231967 50 1 0.000141448 0.000067346 0.000183627 51 6 -0.000008877 0.000048967 -0.000008816 52 1 -0.000002649 0.000019127 -0.000047323 53 6 -0.000006931 0.000057150 -0.000001535 54 1 0.000026460 0.000018336 0.000002153 55 1 -0.000008769 0.000036558 0.000026255 56 17 -0.000040145 -0.000086429 -0.000068072 57 1 0.000549714 -0.000074576 0.000294057 58 1 -0.000228322 0.000189061 0.001757536 59 1 -0.000356970 -0.000774901 0.000232033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254674 RMS 0.000318331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 20 Point Number: 257 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15181 NET REACTION COORDINATE UP TO THIS POINT = 40.86104 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781879 0.663302 0.589470 2 6 0 -2.892351 -0.688387 0.147991 3 6 0 -3.604969 -1.125075 -1.025113 4 6 0 -3.500685 -0.304381 -2.231212 5 6 0 -4.294649 1.011881 -1.886134 6 6 0 -3.769219 1.621951 -0.603310 7 1 0 -1.942017 -0.229176 -0.151969 8 1 0 -2.464752 -0.019256 -2.428248 9 1 0 -3.934393 -0.785895 -3.109904 10 1 0 -4.164717 1.683573 -2.737590 11 1 0 -5.361985 0.785912 -1.821265 12 1 0 -2.747584 1.985023 -0.761693 13 6 0 -3.042249 1.290683 1.769217 14 1 0 -2.007155 1.529700 1.520504 15 1 0 -3.554845 2.224175 2.023948 16 1 0 -3.058021 0.654054 2.655708 17 6 0 -5.203572 0.299894 1.014539 18 1 0 -5.215181 -0.436800 1.820680 19 1 0 -5.689351 1.203546 1.393156 20 1 0 -5.823901 -0.080920 0.199751 21 6 0 -4.536199 -2.261226 -1.011613 22 1 0 -3.951209 -3.126552 -1.367690 23 1 0 -4.905722 -2.517366 -0.019768 24 1 0 -5.350919 -2.136538 -1.726327 25 6 0 -2.655398 -1.707725 1.271371 26 1 0 -3.389297 -1.588791 2.073623 27 1 0 -2.798170 -2.721530 0.886688 28 6 0 -1.237825 -1.611316 1.868271 29 1 0 -1.118411 -0.657830 2.388783 30 1 0 -1.158868 -2.393315 2.633765 31 6 0 0.736667 -0.764642 0.646533 32 1 0 0.580885 0.144666 1.230151 33 6 0 -0.120445 -1.777141 0.863872 34 6 0 -0.040159 -3.121814 0.197133 35 1 0 -0.925172 -3.325215 -0.420554 36 1 0 0.833035 -3.224882 -0.447247 37 1 0 0.002161 -3.919336 0.948334 38 6 0 1.937182 -0.718047 -0.248076 39 1 0 1.827867 0.117712 -0.951658 40 7 0 -5.575387 4.359564 0.508079 41 1 0 -4.378625 2.495843 -0.327476 42 1 0 2.019790 -1.624191 -0.852268 43 6 0 3.232462 -0.495495 0.558430 44 1 0 3.097566 0.369963 1.215286 45 1 0 3.386683 -1.363843 1.211835 46 6 0 4.459229 -0.288219 -0.295227 47 6 0 4.894525 -1.472564 -1.110958 48 1 0 5.867492 -1.335751 -1.581164 49 1 0 4.958029 -2.362954 -0.477622 50 1 0 4.174565 -1.698928 -1.904569 51 6 0 5.087619 0.897912 -0.269412 52 1 0 4.698663 1.672219 0.388704 53 6 0 6.300556 1.287925 -1.034611 54 1 0 6.158732 2.242697 -1.542660 55 1 0 6.610316 0.545654 -1.766834 56 17 0 7.714927 1.542175 0.069902 57 1 0 -6.529230 4.378301 0.164964 58 1 0 -5.622492 4.596101 1.496002 59 1 0 -5.089524 5.124049 0.052368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684570 0.0746016 0.0685683 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2403345642 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000049 -0.000007 0.000074 Rot= 1.000000 -0.000001 -0.000006 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697155 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10085649D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73688861D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223019 0.000116673 -0.000144686 2 6 0.000492177 0.000247536 0.000411724 3 6 0.000108738 -0.000049568 0.000219820 4 6 -0.000435449 -0.000205719 -0.000749025 5 6 0.000048210 0.000026407 0.000034918 6 6 -0.000294939 -0.000378660 0.000068722 7 1 -0.000340594 -0.000179167 -0.000053180 8 1 0.000443644 0.000131357 0.000035515 9 1 0.000046235 0.000226392 0.000310844 10 1 0.000063543 0.000108980 -0.000161466 11 1 -0.000304733 -0.000119495 -0.000008345 12 1 0.000524193 0.000207970 0.000012984 13 6 -0.001226594 -0.000013974 0.000247833 14 1 0.000746003 0.000235090 -0.000058430 15 1 0.000365274 -0.000473977 -0.000134469 16 1 0.000081365 0.000104256 -0.000066639 17 6 -0.000085835 0.000512450 -0.000204116 18 1 -0.000078856 -0.000200109 0.000236481 19 1 0.000208796 -0.000319897 -0.000090896 20 1 0.000097089 -0.000000620 0.000074231 21 6 0.000650840 -0.000020476 0.000421043 22 1 0.000081810 -0.000090124 -0.000146462 23 1 -0.000161565 -0.000066390 0.000288889 24 1 -0.000658656 0.000091979 -0.000570947 25 6 -0.000129459 0.000264940 0.000200399 26 1 0.000130705 -0.000088565 -0.000167677 27 1 -0.000050566 -0.000093303 -0.000004837 28 6 0.000052367 -0.000008081 0.000024920 29 1 0.000000860 -0.000025260 -0.000024649 30 1 0.000016859 0.000053931 -0.000033457 31 6 -0.000059201 -0.000027441 -0.000014922 32 1 0.000007740 0.000009706 -0.000006612 33 6 -0.000052403 0.000008011 -0.000004824 34 6 0.000020201 -0.000417866 -0.000191316 35 1 0.000576051 0.000081499 0.000312409 36 1 -0.000453410 0.000006753 0.000360378 37 1 -0.000028749 0.000306911 -0.000446516 38 6 0.000026837 0.000107025 0.000046300 39 1 0.000005888 0.000049208 -0.000037373 40 7 0.000056044 -0.000606638 0.002504212 41 1 -0.000076487 0.000128281 0.000025491 42 1 0.000006253 -0.000096260 -0.000047295 43 6 0.000026963 -0.000061963 -0.000021179 44 1 -0.000011146 0.000046489 0.000031897 45 1 -0.000009491 -0.000032551 0.000030438 46 6 0.000066371 -0.000137664 -0.000099406 47 6 0.000028746 0.000377913 0.000071213 48 1 0.000184933 0.000067318 -0.000037828 49 1 -0.000033926 -0.000382885 0.000354859 50 1 -0.000224128 0.000025139 -0.000259727 51 6 -0.000002232 -0.000015252 -0.000043197 52 1 -0.000026614 0.000062525 0.000058421 53 6 -0.000016034 0.000080117 -0.000029309 54 1 0.000005278 -0.000036753 -0.000008062 55 1 0.000003748 -0.000003840 0.000014443 56 17 -0.000039259 -0.000102079 -0.000059935 57 1 -0.000611932 0.000163339 -0.000360781 58 1 0.000269224 -0.000238168 -0.002021796 59 1 0.000192288 0.000644546 -0.000089023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504212 RMS 0.000347440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 20 Point Number: 258 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15494 NET REACTION COORDINATE UP TO THIS POINT = 41.01598 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783452 0.663667 0.589098 2 6 0 -2.892222 -0.687277 0.149892 3 6 0 -3.603893 -1.124319 -1.023969 4 6 0 -3.497866 -0.304004 -2.231773 5 6 0 -4.293680 1.011994 -1.887628 6 6 0 -3.770124 1.622101 -0.603456 7 1 0 -1.943304 -0.228891 -0.151889 8 1 0 -2.459827 -0.017548 -2.424660 9 1 0 -3.930042 -0.784769 -3.110748 10 1 0 -4.161699 1.684339 -2.739196 11 1 0 -5.361898 0.784392 -1.825231 12 1 0 -2.747270 1.986950 -0.759648 13 6 0 -3.044887 1.290129 1.769583 14 1 0 -2.007016 1.529796 1.522673 15 1 0 -3.554491 2.223262 2.023562 16 1 0 -3.060291 0.654720 2.656634 17 6 0 -5.204860 0.300293 1.013608 18 1 0 -5.217904 -0.438362 1.819072 19 1 0 -5.689206 1.202580 1.394155 20 1 0 -5.824627 -0.079108 0.197808 21 6 0 -4.535574 -2.260393 -1.012186 22 1 0 -3.948824 -3.124484 -1.370248 23 1 0 -4.909164 -2.518749 -0.020958 24 1 0 -5.350419 -2.135575 -1.730282 25 6 0 -2.655229 -1.706184 1.273281 26 1 0 -3.388084 -1.587549 2.075590 27 1 0 -2.799970 -2.720325 0.889099 28 6 0 -1.236831 -1.610910 1.868483 29 1 0 -1.116432 -0.657153 2.388377 30 1 0 -1.157550 -2.392421 2.634251 31 6 0 0.736330 -0.764194 0.645134 32 1 0 0.579679 0.145506 1.228007 33 6 0 -0.120052 -1.777233 0.863351 34 6 0 -0.037217 -3.121883 0.197252 35 1 0 -0.929033 -3.334808 -0.405010 36 1 0 0.825560 -3.215223 -0.461120 37 1 0 0.027005 -3.918894 0.946262 38 6 0 1.937585 -0.716339 -0.248660 39 1 0 1.829260 0.121329 -0.950251 40 7 0 -5.578106 4.356877 0.509885 41 1 0 -4.381137 2.495851 -0.328379 42 1 0 2.020835 -1.621225 -0.854955 43 6 0 3.232466 -0.495935 0.559112 44 1 0 3.097970 0.368656 1.217328 45 1 0 3.385724 -1.365531 1.211161 46 6 0 4.459643 -0.288718 -0.294017 47 6 0 4.894304 -1.473440 -1.109557 48 1 0 5.882198 -1.351133 -1.551818 49 1 0 4.923060 -2.370979 -0.483028 50 1 0 4.191311 -1.677674 -1.924457 51 6 0 5.087169 0.897971 -0.269545 52 1 0 4.697728 1.673180 0.387555 53 6 0 6.300107 1.287098 -1.035304 54 1 0 6.158705 2.241395 -1.544260 55 1 0 6.609164 0.543929 -1.766925 56 17 0 7.714814 1.541176 0.068885 57 1 0 -6.533504 4.379337 0.165377 58 1 0 -5.622969 4.598125 1.492204 59 1 0 -5.094225 5.124733 0.053530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685777 0.0745965 0.0685706 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1727392599 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 0.000077 -0.000031 Rot= 1.000000 -0.000008 0.000010 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697482 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10100758D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73741655D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110721 -0.000105417 0.000155932 2 6 -0.000284650 -0.000077903 -0.000150582 3 6 -0.000219986 0.000011367 -0.000336038 4 6 0.000620259 0.000219322 0.000516569 5 6 -0.000032675 0.000017518 -0.000140246 6 6 0.000063831 0.000291368 -0.000128793 7 1 0.000281791 0.000181992 0.000054840 8 1 -0.000614397 -0.000182559 -0.000037351 9 1 0.000028905 -0.000076734 -0.000013210 10 1 -0.000092017 -0.000172237 0.000224059 11 1 0.000370470 0.000134329 0.000007447 12 1 -0.000342438 -0.000123178 -0.000002735 13 6 0.001116949 -0.000061208 -0.000207934 14 1 -0.000684071 -0.000212295 0.000090945 15 1 -0.000375800 0.000520347 0.000138218 16 1 -0.000077574 -0.000123712 -0.000023476 17 6 0.000020734 -0.000509471 -0.000017564 18 1 0.000055051 0.000124016 -0.000179752 19 1 -0.000183512 0.000271300 0.000037978 20 1 -0.000021861 0.000053050 0.000084628 21 6 -0.000528786 -0.000212575 -0.000112825 22 1 -0.000160523 0.000078722 0.000122613 23 1 0.000374583 0.000160339 -0.000495369 24 1 0.000468497 0.000005475 0.000418797 25 6 0.000097511 -0.000217001 -0.000188115 26 1 -0.000126922 0.000109674 0.000180658 27 1 0.000056271 0.000127004 0.000012517 28 6 0.000040063 0.000032674 -0.000014864 29 1 0.000002158 -0.000058383 -0.000012973 30 1 0.000011778 -0.000020607 0.000013018 31 6 -0.000045534 0.000054416 0.000007779 32 1 -0.000003435 -0.000021991 -0.000006404 33 6 0.000046707 0.000116723 0.000049439 34 6 0.000227518 0.000044023 -0.000060468 35 1 -0.000058168 -0.000059870 -0.000074657 36 1 -0.000010733 -0.000086122 0.000020112 37 1 -0.000105833 0.000045245 0.000077454 38 6 -0.000030186 0.000063313 -0.000038142 39 1 -0.000004748 -0.000018591 -0.000017103 40 7 -0.000412299 0.000584047 -0.002704148 41 1 0.000167232 -0.000156998 -0.000027920 42 1 0.000009422 -0.000022304 -0.000002804 43 6 0.000022504 0.000019711 0.000028251 44 1 -0.000023412 0.000020560 -0.000019922 45 1 -0.000004764 0.000020126 0.000016037 46 6 0.000013851 0.000030904 0.000072207 47 6 -0.000134636 0.000075708 0.000214746 48 1 0.000227189 0.000112612 -0.000076703 49 1 0.000035745 -0.000119851 0.000054472 50 1 -0.000126806 -0.000034464 -0.000196591 51 6 -0.000027955 -0.000008383 0.000047298 52 1 0.000023465 -0.000059095 -0.000009532 53 6 -0.000041337 -0.000051487 0.000011279 54 1 -0.000001802 -0.000011210 -0.000008694 55 1 0.000000974 -0.000032544 -0.000009874 56 17 -0.000036680 -0.000068556 -0.000074065 57 1 0.000801552 -0.000142958 0.000488731 58 1 -0.000286822 0.000238091 0.002051290 59 1 -0.000195370 -0.000716272 0.000191540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704148 RMS 0.000337961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 20 Point Number: 259 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15279 NET REACTION COORDINATE UP TO THIS POINT = 41.16878 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783464 0.663357 0.589410 2 6 0 -2.892083 -0.686787 0.149523 3 6 0 -3.603184 -1.124430 -1.024881 4 6 0 -3.497417 -0.303585 -2.230781 5 6 0 -4.292707 1.012109 -1.887086 6 6 0 -3.769822 1.622262 -0.603366 7 1 0 -1.942267 -0.226703 -0.149984 8 1 0 -2.461923 -0.018441 -2.427184 9 1 0 -3.930615 -0.784823 -3.108640 10 1 0 -4.162464 1.683488 -2.738438 11 1 0 -5.359823 0.785193 -1.823615 12 1 0 -2.747535 1.986895 -0.759390 13 6 0 -3.045154 1.291139 1.769925 14 1 0 -2.009481 1.529897 1.522548 15 1 0 -3.557717 2.225167 2.023661 16 1 0 -3.062264 0.654692 2.656393 17 6 0 -5.205231 0.299045 1.012984 18 1 0 -5.218134 -0.440179 1.817243 19 1 0 -5.690791 1.201765 1.393488 20 1 0 -5.825485 -0.078923 0.197450 21 6 0 -4.534254 -2.261012 -1.012845 22 1 0 -3.949509 -3.125564 -1.369835 23 1 0 -4.902529 -2.517532 -0.021806 24 1 0 -5.348517 -2.135199 -1.728539 25 6 0 -2.654672 -1.706325 1.272684 26 1 0 -3.387181 -1.586382 2.076157 27 1 0 -2.798843 -2.720043 0.888612 28 6 0 -1.236120 -1.610695 1.867871 29 1 0 -1.116147 -0.657280 2.387918 30 1 0 -1.156244 -2.392058 2.633706 31 6 0 0.735957 -0.762929 0.644104 32 1 0 0.578453 0.147041 1.226083 33 6 0 -0.119357 -1.776448 0.863042 34 6 0 -0.035011 -3.122224 0.198751 35 1 0 -0.923443 -3.336398 -0.407145 36 1 0 0.830231 -3.219079 -0.454631 37 1 0 0.023505 -3.916878 0.949790 38 6 0 1.937590 -0.715674 -0.249372 39 1 0 1.830017 0.121515 -0.951677 40 7 0 -5.580264 4.358069 0.510275 41 1 0 -4.379781 2.495655 -0.328025 42 1 0 2.021597 -1.621146 -0.855072 43 6 0 3.231527 -0.494558 0.559688 44 1 0 3.096143 0.371286 1.216106 45 1 0 3.383546 -1.363117 1.213404 46 6 0 4.459444 -0.289014 -0.292312 47 6 0 4.893063 -1.472974 -1.109741 48 1 0 5.898680 -1.365903 -1.518430 49 1 0 4.881932 -2.380438 -0.494924 50 1 0 4.211328 -1.649286 -1.951027 51 6 0 5.087222 0.897397 -0.268533 52 1 0 4.698438 1.673111 0.388121 53 6 0 6.299868 1.284372 -1.035546 54 1 0 6.158802 2.237056 -1.547577 55 1 0 6.608214 0.538709 -1.765093 56 17 0 7.714386 1.540765 0.068112 57 1 0 -6.534387 4.373282 0.168830 58 1 0 -5.627168 4.594393 1.498764 59 1 0 -5.097807 5.124443 0.054011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686341 0.0746038 0.0685769 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2909357357 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000042 -0.000044 0.000066 Rot= 1.000000 -0.000009 0.000003 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696676 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99886470D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73524961D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060703 0.000160982 -0.000115582 2 6 0.000216752 -0.000067510 0.000022202 3 6 0.000314651 0.000028185 0.000416063 4 6 -0.000662037 -0.000140123 -0.000264152 5 6 0.000104234 -0.000048710 0.000214980 6 6 0.000213869 -0.000180623 0.000140254 7 1 -0.000232547 -0.000150266 -0.000065539 8 1 0.000762190 0.000223768 0.000023734 9 1 -0.000136309 -0.000077407 -0.000273879 10 1 0.000118177 0.000229908 -0.000253188 11 1 -0.000378912 -0.000134532 -0.000000145 12 1 0.000068846 -0.000018082 0.000004760 13 6 -0.001221628 0.000191704 0.000206516 14 1 0.000624099 0.000191293 -0.000049964 15 1 0.000407334 -0.000609020 -0.000147434 16 1 0.000091975 0.000083828 0.000009323 17 6 -0.000016593 0.000425936 0.000114476 18 1 0.000000870 -0.000025520 0.000107654 19 1 0.000148338 -0.000213324 -0.000001042 20 1 -0.000030034 -0.000144550 -0.000216620 21 6 0.000825921 0.000555187 -0.000247720 22 1 0.000254478 -0.000281025 -0.000238646 23 1 -0.000564763 -0.000263579 0.000861000 24 1 -0.000536721 0.000029536 -0.000283416 25 6 -0.000066885 0.000322977 0.000291438 26 1 0.000145033 -0.000106604 -0.000221279 27 1 -0.000067449 -0.000151590 -0.000041972 28 6 -0.000066360 -0.000041788 -0.000034539 29 1 0.000006213 0.000130544 0.000051760 30 1 -0.000033783 -0.000049883 0.000001817 31 6 0.000103559 0.000042400 -0.000194871 32 1 0.000019489 0.000055534 0.000025936 33 6 -0.000029341 -0.000164856 -0.000131433 34 6 0.000004282 0.000325391 0.000290432 35 1 -0.000389347 0.000053747 -0.000261608 36 1 0.000425857 -0.000019282 -0.000234336 37 1 0.000018866 -0.000303944 0.000340445 38 6 -0.000007222 -0.000008073 -0.000035879 39 1 -0.000023535 -0.000031808 -0.000002108 40 7 0.000316626 -0.000518737 0.003024087 41 1 -0.000196643 0.000204587 0.000037240 42 1 0.000001789 0.000065347 0.000060801 43 6 -0.000068219 0.000064596 0.000041169 44 1 0.000004264 0.000003900 -0.000001391 45 1 0.000012996 0.000021111 0.000004911 46 6 -0.000081099 0.000031706 0.000138053 47 6 0.000021187 -0.000557088 -0.000371202 48 1 -0.000652468 -0.000073063 0.000205379 49 1 0.000077489 0.000604821 -0.000508174 50 1 0.000526757 -0.000012740 0.000577254 51 6 0.000033554 0.000000725 0.000035447 52 1 0.000011878 0.000022741 0.000020054 53 6 0.000017900 -0.000150216 -0.000018965 54 1 -0.000012060 0.000014650 0.000008951 55 1 0.000009471 0.000014527 0.000015606 56 17 0.000033490 -0.000027238 -0.000081353 57 1 -0.000907048 0.000174677 -0.000508944 58 1 0.000335697 -0.000317043 -0.002431321 59 1 0.000163577 0.000613916 -0.000055036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024087 RMS 0.000402065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 20 Point Number: 260 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15373 NET REACTION COORDINATE UP TO THIS POINT = 41.32251 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783992 0.663912 0.589274 2 6 0 -2.891143 -0.686734 0.149372 3 6 0 -3.602394 -1.123724 -1.024228 4 6 0 -3.496674 -0.303233 -2.231635 5 6 0 -4.293196 1.012117 -1.887413 6 6 0 -3.770528 1.622472 -0.603094 7 1 0 -1.942390 -0.227121 -0.151478 8 1 0 -2.458628 -0.016107 -2.424125 9 1 0 -3.927713 -0.784714 -3.111720 10 1 0 -4.161392 1.684882 -2.738723 11 1 0 -5.361110 0.783785 -1.825331 12 1 0 -2.748561 1.987136 -0.759598 13 6 0 -3.046410 1.290788 1.770280 14 1 0 -2.008547 1.530206 1.523714 15 1 0 -3.556321 2.224184 2.023835 16 1 0 -3.062476 0.654812 2.657138 17 6 0 -5.205419 0.299371 1.012828 18 1 0 -5.217609 -0.439244 1.817742 19 1 0 -5.691014 1.201447 1.393328 20 1 0 -5.824442 -0.080526 0.196317 21 6 0 -4.533258 -2.260047 -1.012242 22 1 0 -3.946254 -3.124486 -1.370097 23 1 0 -4.907075 -2.518734 -0.020538 24 1 0 -5.348707 -2.135796 -1.728711 25 6 0 -2.653820 -1.705861 1.272457 26 1 0 -3.387111 -1.588181 2.074624 27 1 0 -2.797074 -2.719957 0.887412 28 6 0 -1.235778 -1.609479 1.867803 29 1 0 -1.115789 -0.655509 2.387380 30 1 0 -1.155903 -2.390891 2.633676 31 6 0 0.735497 -0.762333 0.641634 32 1 0 0.577827 0.149114 1.221807 33 6 0 -0.118966 -1.776206 0.862918 34 6 0 -0.034552 -3.123292 0.201163 35 1 0 -0.911447 -3.327315 -0.425430 36 1 0 0.844513 -3.231362 -0.432253 37 1 0 -0.002676 -3.917698 0.954511 38 6 0 1.937847 -0.716998 -0.250417 39 1 0 1.830273 0.116892 -0.956647 40 7 0 -5.582777 4.354600 0.511760 41 1 0 -4.382391 2.495773 -0.328312 42 1 0 2.024325 -1.624783 -0.852010 43 6 0 3.229657 -0.491465 0.560319 44 1 0 3.092553 0.377206 1.212793 45 1 0 3.381147 -1.357118 1.218058 46 6 0 4.458149 -0.288443 -0.290869 47 6 0 4.890804 -1.470591 -1.111893 48 1 0 5.905008 -1.370058 -1.498496 49 1 0 4.857850 -2.383834 -0.508118 50 1 0 4.225573 -1.629955 -1.968861 51 6 0 5.088646 0.896501 -0.265987 52 1 0 4.703034 1.672626 0.392345 53 6 0 6.300813 1.280910 -1.034916 54 1 0 6.159177 2.231982 -1.549792 55 1 0 6.608654 0.533082 -1.762412 56 17 0 7.715711 1.540398 0.067275 57 1 0 -6.538875 4.375369 0.168775 58 1 0 -5.625967 4.597299 1.493652 59 1 0 -5.099804 5.121447 0.053330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688310 0.0745941 0.0685766 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3320616661 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000031 -0.000059 Rot= 1.000000 0.000016 0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697152 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10173652D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73637828D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107942 -0.000031462 0.000086106 2 6 -0.000187738 0.000105527 0.000166924 3 6 -0.000187367 0.000028101 -0.000348108 4 6 0.000624787 0.000067438 -0.000046942 5 6 -0.000085293 0.000060775 -0.000257827 6 6 -0.000402854 0.000076438 -0.000138520 7 1 0.000187749 0.000140409 0.000034580 8 1 -0.000669000 -0.000195838 -0.000014751 9 1 0.000144157 0.000178847 0.000410082 10 1 -0.000105430 -0.000198863 0.000227491 11 1 0.000259812 0.000130791 -0.000006495 12 1 0.000151544 0.000105898 0.000025408 13 6 0.000968524 -0.000186877 -0.000171397 14 1 -0.000596980 -0.000166590 0.000119083 15 1 -0.000308173 0.000339575 0.000104451 16 1 -0.000049090 0.000003179 -0.000079158 17 6 -0.000060081 -0.000240309 -0.000287828 18 1 -0.000020227 -0.000062887 0.000038472 19 1 -0.000058071 0.000073187 -0.000035860 20 1 0.000074739 0.000115164 0.000243190 21 6 -0.000515774 -0.000710752 0.000504434 22 1 -0.000286043 0.000268035 0.000160685 23 1 0.000591860 0.000264518 -0.000795787 24 1 0.000221139 0.000060501 0.000014678 25 6 0.000051772 -0.000240439 -0.000215035 26 1 -0.000106124 0.000073313 0.000131623 27 1 0.000050426 0.000138722 0.000048201 28 6 0.000066295 0.000062038 0.000007114 29 1 -0.000012256 -0.000037784 -0.000021754 30 1 -0.000000983 0.000044869 0.000015834 31 6 -0.000077850 0.000011875 0.000067285 32 1 -0.000015374 -0.000121943 -0.000067409 33 6 0.000050978 0.000016000 -0.000029730 34 6 -0.000064497 0.000116941 0.000297143 35 1 -0.000227005 0.000040177 -0.000138865 36 1 0.000259375 0.000084737 -0.000119552 37 1 0.000023194 -0.000191411 0.000100830 38 6 0.000002436 -0.000021559 -0.000043599 39 1 0.000006085 -0.000011970 0.000022662 40 7 -0.000559960 0.000334437 -0.002726321 41 1 0.000209679 -0.000173707 -0.000020767 42 1 -0.000023838 -0.000041815 -0.000038856 43 6 -0.000016115 0.000095928 0.000036055 44 1 0.000017627 -0.000055285 -0.000020368 45 1 0.000014221 -0.000000349 -0.000032336 46 6 -0.000050615 0.000150711 0.000081249 47 6 -0.000020190 -0.000109418 -0.000201053 48 1 -0.000155823 -0.000181257 -0.000054419 49 1 0.000016817 0.000226339 -0.000137913 50 1 0.000132870 -0.000015836 0.000377048 51 6 0.000003426 0.000037738 0.000118289 52 1 0.000012861 -0.000057776 -0.000106218 53 6 0.000030693 -0.000082955 0.000053870 54 1 0.000026817 0.000038228 0.000002800 55 1 0.000000119 0.000019533 -0.000010862 56 17 0.000082089 -0.000002193 -0.000078006 57 1 0.000929080 -0.000097227 0.000514014 58 1 -0.000302686 0.000267959 0.002153355 59 1 -0.000153676 -0.000541429 0.000082779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726321 RMS 0.000346514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 20 Point Number: 261 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14886 NET REACTION COORDINATE UP TO THIS POINT = 41.47137 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783536 0.663184 0.589544 2 6 0 -2.891584 -0.686122 0.149499 3 6 0 -3.602384 -1.123564 -1.025210 4 6 0 -3.496379 -0.302661 -2.231505 5 6 0 -4.292302 1.012823 -1.887380 6 6 0 -3.770298 1.622710 -0.602807 7 1 0 -1.942207 -0.225959 -0.150513 8 1 0 -2.460593 -0.017075 -2.427194 9 1 0 -3.929790 -0.783037 -3.109181 10 1 0 -4.161648 1.684857 -2.738432 11 1 0 -5.359742 0.785417 -1.824663 12 1 0 -2.747688 1.989266 -0.757572 13 6 0 -3.045798 1.290280 1.770538 14 1 0 -2.010191 1.530177 1.523354 15 1 0 -3.558456 2.223413 2.025087 16 1 0 -3.061508 0.653433 2.656500 17 6 0 -5.205074 0.298285 1.012783 18 1 0 -5.217642 -0.439562 1.818841 19 1 0 -5.691394 1.200893 1.391929 20 1 0 -5.824541 -0.081902 0.197844 21 6 0 -4.533050 -2.260799 -1.012943 22 1 0 -3.947709 -3.125045 -1.369420 23 1 0 -4.901467 -2.516769 -0.021800 24 1 0 -5.347483 -2.135948 -1.729952 25 6 0 -2.653519 -1.706574 1.271502 26 1 0 -3.387891 -1.590458 2.073492 27 1 0 -2.793424 -2.720215 0.885270 28 6 0 -1.236120 -1.607891 1.868104 29 1 0 -1.117140 -0.652636 2.385433 30 1 0 -1.156545 -2.387147 2.636169 31 6 0 0.735412 -0.762814 0.641471 32 1 0 0.576706 0.149676 1.219065 33 6 0 -0.118573 -1.776591 0.864580 34 6 0 -0.034858 -3.123583 0.202903 35 1 0 -0.892412 -3.307769 -0.457297 36 1 0 0.865645 -3.244986 -0.398579 37 1 0 -0.044676 -3.921452 0.953950 38 6 0 1.937801 -0.719454 -0.250733 39 1 0 1.829457 0.111113 -0.960707 40 7 0 -5.585105 4.355089 0.511412 41 1 0 -4.381530 2.495109 -0.326999 42 1 0 2.024748 -1.629819 -0.848692 43 6 0 3.228876 -0.489247 0.559845 44 1 0 3.089867 0.381217 1.209243 45 1 0 3.381213 -1.352349 1.220624 46 6 0 4.457588 -0.287001 -0.290935 47 6 0 4.888251 -1.469612 -1.112662 48 1 0 5.900662 -1.371463 -1.502978 49 1 0 4.856341 -2.381941 -0.509227 50 1 0 4.220668 -1.629617 -1.966053 51 6 0 5.089635 0.896912 -0.265318 52 1 0 4.705168 1.673284 0.392912 53 6 0 6.301904 1.279687 -1.034686 54 1 0 6.160860 2.230137 -1.550992 55 1 0 6.609258 0.530503 -1.761098 56 17 0 7.716882 1.540236 0.066864 57 1 0 -6.539670 4.372891 0.170647 58 1 0 -5.630260 4.592758 1.499340 59 1 0 -5.101119 5.120126 0.053872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688430 0.0745874 0.0685725 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4027257742 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000093 -0.000023 0.000027 Rot= 1.000000 -0.000004 0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697274 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10111317D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73455545D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011524 0.000072141 -0.000113658 2 6 0.000063811 -0.000128901 -0.000241730 3 6 0.000206236 -0.000101471 0.000188963 4 6 -0.000528239 0.000041548 0.000264267 5 6 0.000076324 0.000016878 0.000265848 6 6 0.000549771 -0.000016061 0.000080338 7 1 -0.000085396 -0.000060821 -0.000020742 8 1 0.000576989 0.000166870 0.000005984 9 1 -0.000176941 -0.000264483 -0.000493289 10 1 0.000085425 0.000137679 -0.000142110 11 1 -0.000133761 -0.000073170 0.000005888 12 1 -0.000383767 -0.000228608 -0.000018795 13 6 -0.000847943 0.000182138 0.000080585 14 1 0.000545468 0.000179155 -0.000072261 15 1 0.000215586 -0.000323545 -0.000058347 16 1 -0.000000342 -0.000027905 0.000080967 17 6 0.000006750 0.000127803 0.000400036 18 1 0.000017124 0.000096588 -0.000106642 19 1 0.000062446 -0.000073724 -0.000004670 20 1 -0.000089078 -0.000129785 -0.000266646 21 6 0.000496234 0.000811088 -0.000694712 22 1 0.000293582 -0.000335842 -0.000219983 23 1 -0.000579524 -0.000283091 0.000825782 24 1 -0.000135798 -0.000012924 0.000136816 25 6 -0.000005223 0.000206706 0.000096611 26 1 0.000055717 -0.000049141 -0.000080095 27 1 -0.000059854 -0.000128027 -0.000049715 28 6 -0.000007272 0.000097755 0.000032584 29 1 -0.000007676 -0.000009038 -0.000018206 30 1 0.000015730 0.000007925 -0.000015267 31 6 -0.000009512 -0.000092273 -0.000077630 32 1 0.000020032 0.000065114 0.000061207 33 6 0.000062427 0.000117968 0.000151184 34 6 -0.000063679 -0.000220190 -0.000044053 35 1 0.000207357 -0.000077042 0.000131383 36 1 -0.000258119 0.000044173 0.000076325 37 1 0.000004750 0.000136899 -0.000206259 38 6 -0.000019541 -0.000176616 0.000004366 39 1 -0.000012950 0.000021425 0.000032218 40 7 0.000307678 -0.000318888 0.002556462 41 1 -0.000187331 0.000187703 0.000006202 42 1 0.000006313 0.000070335 0.000019259 43 6 -0.000062362 0.000076426 -0.000036112 44 1 0.000017949 0.000029408 0.000055896 45 1 0.000022716 -0.000055391 -0.000015469 46 6 0.000026039 -0.000084213 -0.000047114 47 6 0.000008765 0.000289357 0.000157796 48 1 0.000198054 0.000043752 -0.000106866 49 1 0.000012408 -0.000286567 0.000330461 50 1 -0.000356615 -0.000047966 -0.000303407 51 6 0.000090414 0.000018048 -0.000038294 52 1 -0.000059811 0.000073272 0.000015552 53 6 0.000091049 -0.000054106 -0.000039702 54 1 0.000009296 0.000004949 0.000009801 55 1 -0.000007525 0.000065635 0.000019701 56 17 0.000127404 -0.000009287 -0.000034130 57 1 -0.000735220 0.000136974 -0.000412982 58 1 0.000281977 -0.000286795 -0.002151145 59 1 0.000063183 0.000430159 0.000037553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556462 RMS 0.000334989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 20 Point Number: 262 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15287 NET REACTION COORDINATE UP TO THIS POINT = 41.62423 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.784051 0.663693 0.588885 2 6 0 -2.890641 -0.686307 0.148399 3 6 0 -3.601179 -1.123283 -1.025644 4 6 0 -3.496315 -0.302043 -2.231959 5 6 0 -4.293428 1.012705 -1.887174 6 6 0 -3.771013 1.622659 -0.603084 7 1 0 -1.941493 -0.225509 -0.151036 8 1 0 -2.458954 -0.014207 -2.425014 9 1 0 -3.926947 -0.783909 -3.112433 10 1 0 -4.162439 1.685563 -2.738028 11 1 0 -5.360824 0.784511 -1.824724 12 1 0 -2.749686 1.987189 -0.759788 13 6 0 -3.047698 1.290749 1.770563 14 1 0 -2.010569 1.533680 1.524476 15 1 0 -3.560603 2.222315 2.026200 16 1 0 -3.062704 0.652721 2.656153 17 6 0 -5.205531 0.297932 1.011908 18 1 0 -5.217362 -0.439609 1.817610 19 1 0 -5.692586 1.200046 1.390579 20 1 0 -5.823376 -0.083865 0.195379 21 6 0 -4.531254 -2.260053 -1.014091 22 1 0 -3.943446 -3.124182 -1.371059 23 1 0 -4.905138 -2.518936 -0.022643 24 1 0 -5.345810 -2.136242 -1.730434 25 6 0 -2.653081 -1.706227 1.270823 26 1 0 -3.388848 -1.591767 2.071416 27 1 0 -2.791688 -2.720282 0.883881 28 6 0 -1.236578 -1.606009 1.868910 29 1 0 -1.118480 -0.649668 2.384354 30 1 0 -1.157202 -2.383838 2.638415 31 6 0 0.736088 -0.763074 0.643237 32 1 0 0.578493 0.149375 1.221576 33 6 0 -0.118556 -1.776211 0.866334 34 6 0 -0.036844 -3.122989 0.202935 35 1 0 -0.882428 -3.296636 -0.475390 36 1 0 0.874024 -3.251891 -0.381246 37 1 0 -0.070000 -3.923049 0.950648 38 6 0 1.937768 -0.719751 -0.249542 39 1 0 1.828139 0.110846 -0.959171 40 7 0 -5.586865 4.352269 0.514197 41 1 0 -4.383327 2.495568 -0.328223 42 1 0 2.024057 -1.629708 -0.847672 43 6 0 3.229664 -0.488863 0.559661 44 1 0 3.091334 0.381077 1.209990 45 1 0 3.383371 -1.352449 1.219521 46 6 0 4.458093 -0.286575 -0.292022 47 6 0 4.886258 -1.471904 -1.110718 48 1 0 5.885941 -1.365507 -1.530510 49 1 0 4.882904 -2.376641 -0.494368 50 1 0 4.196802 -1.652331 -1.942855 51 6 0 5.090366 0.897413 -0.267501 52 1 0 4.704384 1.674672 0.388931 53 6 0 6.303495 1.280434 -1.035586 54 1 0 6.163101 2.231603 -1.550740 55 1 0 6.611379 0.532235 -1.762546 56 17 0 7.718318 1.539915 0.066695 57 1 0 -6.542090 4.374142 0.170112 58 1 0 -5.631774 4.593099 1.496796 59 1 0 -5.102528 5.119484 0.058072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3689271 0.0745714 0.0685638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3657257032 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000112 -0.000003 -0.000028 Rot= 1.000000 0.000016 0.000006 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697977 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99958310D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73641996D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021822 -0.000023996 0.000118644 2 6 0.000119414 0.000186130 0.000241915 3 6 -0.000164322 0.000098964 -0.000048602 4 6 0.000388554 -0.000055361 -0.000565784 5 6 -0.000009132 -0.000050974 -0.000245619 6 6 -0.000612796 0.000006077 -0.000000498 7 1 -0.000055039 -0.000016384 0.000004592 8 1 -0.000428787 -0.000117283 -0.000002342 9 1 0.000173336 0.000324252 0.000553519 10 1 -0.000028492 -0.000045332 0.000019402 11 1 -0.000058580 -0.000020254 -0.000012861 12 1 0.000514495 0.000281429 0.000024928 13 6 0.000725210 -0.000160599 -0.000021197 14 1 -0.000582350 -0.000203991 0.000121800 15 1 -0.000191074 0.000176603 0.000023780 16 1 0.000029435 0.000111639 -0.000126790 17 6 -0.000007698 -0.000136444 -0.000406530 18 1 -0.000028852 -0.000109814 0.000112899 19 1 -0.000039773 0.000037342 -0.000024554 20 1 0.000072510 0.000123198 0.000251172 21 6 -0.000154532 -0.000781942 0.000773657 22 1 -0.000260819 0.000212116 0.000110752 23 1 0.000546790 0.000250708 -0.000685617 24 1 -0.000164107 0.000084340 -0.000329060 25 6 0.000016322 -0.000186717 -0.000157938 26 1 -0.000035856 0.000049625 0.000056790 27 1 0.000041998 0.000111576 0.000048252 28 6 -0.000021928 0.000043602 0.000025970 29 1 0.000011345 -0.000008702 0.000010215 30 1 -0.000003877 -0.000001065 -0.000010113 31 6 0.000012442 0.000036935 0.000143255 32 1 -0.000000057 -0.000041888 -0.000018904 33 6 -0.000041633 -0.000037123 0.000049838 34 6 0.000005773 -0.000025507 -0.000145922 35 1 0.000130900 0.000010600 0.000156251 36 1 -0.000245456 0.000015696 0.000096581 37 1 0.000076307 0.000127940 -0.000084263 38 6 0.000029193 0.000014083 0.000083289 39 1 0.000015027 0.000051571 -0.000041594 40 7 -0.000299250 0.000295771 -0.002247401 41 1 0.000217931 -0.000153585 0.000020157 42 1 -0.000007437 -0.000088607 -0.000045294 43 6 0.000047528 0.000053376 -0.000026224 44 1 -0.000012609 0.000009632 0.000000598 45 1 -0.000021140 -0.000019661 0.000039997 46 6 0.000034042 -0.000029346 -0.000084755 47 6 -0.000180769 0.000141516 0.000112899 48 1 0.000153069 0.000150472 -0.000023956 49 1 0.000074115 -0.000177185 0.000142132 50 1 -0.000063926 -0.000044278 -0.000165357 51 6 -0.000001625 -0.000067029 -0.000070572 52 1 0.000000591 0.000006543 0.000055409 53 6 0.000040932 0.000028909 -0.000018949 54 1 -0.000003686 -0.000012184 -0.000003889 55 1 0.000004038 -0.000037436 -0.000026548 56 17 0.000048601 -0.000053564 -0.000026029 57 1 0.000598876 -0.000085857 0.000333508 58 1 -0.000241614 0.000213293 0.001880450 59 1 -0.000139732 -0.000461828 0.000054516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247401 RMS 0.000300118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 20 Point Number: 263 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15344 NET REACTION COORDINATE UP TO THIS POINT = 41.77767 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.784898 0.663076 0.589438 2 6 0 -2.891447 -0.685329 0.149008 3 6 0 -3.601217 -1.122842 -1.026056 4 6 0 -3.494980 -0.301348 -2.232631 5 6 0 -4.292100 1.013463 -1.888122 6 6 0 -3.771402 1.623155 -0.602505 7 1 0 -1.942882 -0.224808 -0.151057 8 1 0 -2.458682 -0.014496 -2.426656 9 1 0 -3.927540 -0.781150 -3.110756 10 1 0 -4.160366 1.686556 -2.738874 11 1 0 -5.360010 0.784562 -1.827079 12 1 0 -2.748427 1.990554 -0.756165 13 6 0 -3.048651 1.290111 1.771353 14 1 0 -2.013559 1.532231 1.524734 15 1 0 -3.563237 2.221605 2.026428 16 1 0 -3.062800 0.652978 2.656842 17 6 0 -5.206470 0.296690 1.011255 18 1 0 -5.219364 -0.440898 1.817580 19 1 0 -5.694193 1.198960 1.389235 20 1 0 -5.824606 -0.084483 0.195641 21 6 0 -4.530759 -2.261068 -1.015338 22 1 0 -3.943452 -3.124512 -1.371295 23 1 0 -4.901222 -2.518095 -0.024904 24 1 0 -5.344466 -2.137441 -1.734354 25 6 0 -2.653383 -1.706120 1.270561 26 1 0 -3.389155 -1.591736 2.071408 27 1 0 -2.791296 -2.719760 0.883394 28 6 0 -1.237126 -1.605829 1.869328 29 1 0 -1.119064 -0.649678 2.385140 30 1 0 -1.158208 -2.383827 2.638659 31 6 0 0.736598 -0.762843 0.645472 32 1 0 0.579621 0.148818 1.224998 33 6 0 -0.118885 -1.775636 0.867058 34 6 0 -0.036966 -3.121819 0.202819 35 1 0 -0.887195 -3.301120 -0.465940 36 1 0 0.867159 -3.246010 -0.389873 37 1 0 -0.057464 -3.921002 0.950392 38 6 0 1.937728 -0.719139 -0.248226 39 1 0 1.827986 0.112382 -0.957047 40 7 0 -5.588793 4.353067 0.513821 41 1 0 -4.383238 2.495207 -0.326716 42 1 0 2.022539 -1.628904 -0.847200 43 6 0 3.230612 -0.489457 0.559663 44 1 0 3.093320 0.380183 1.210717 45 1 0 3.384364 -1.353617 1.219030 46 6 0 4.458194 -0.286958 -0.293433 47 6 0 4.887329 -1.472755 -1.109641 48 1 0 5.870822 -1.348271 -1.562384 49 1 0 4.925178 -2.368828 -0.479876 50 1 0 4.176182 -1.681105 -1.917767 51 6 0 5.090620 0.897018 -0.268957 52 1 0 4.704921 1.673976 0.388453 53 6 0 6.304046 1.281045 -1.036507 54 1 0 6.163732 2.232871 -1.550377 55 1 0 6.612418 0.533980 -1.764516 56 17 0 7.718611 1.539263 0.066325 57 1 0 -6.542254 4.373465 0.168765 58 1 0 -5.637521 4.587313 1.501984 59 1 0 -5.103022 5.120242 0.061285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688907 0.0745573 0.0685547 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2638982632 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 0.000001 0.000081 Rot= 1.000000 -0.000005 -0.000003 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698283 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99508078D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73575211D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037005 -0.000024507 -0.000139885 2 6 -0.000205190 -0.000229907 -0.000159050 3 6 0.000047014 -0.000071157 -0.000259837 4 6 -0.000159144 0.000173039 0.000769423 5 6 -0.000105044 0.000138186 0.000113450 6 6 0.000672366 0.000027097 -0.000027873 7 1 0.000227455 0.000122513 -0.000000504 8 1 0.000241839 0.000038117 -0.000018751 9 1 -0.000175722 -0.000364870 -0.000587945 10 1 -0.000034721 -0.000085307 0.000130176 11 1 0.000292644 0.000124138 0.000021890 12 1 -0.000666014 -0.000340252 -0.000023344 13 6 -0.000777283 0.000115798 -0.000069441 14 1 0.000622112 0.000220860 -0.000118519 15 1 0.000133471 -0.000095086 0.000003901 16 1 -0.000077255 -0.000173670 0.000167009 17 6 -0.000029991 0.000076672 0.000320034 18 1 0.000036379 0.000117100 -0.000117207 19 1 0.000045933 -0.000048164 0.000026356 20 1 -0.000056220 -0.000106377 -0.000223502 21 6 0.000189284 0.000705643 -0.000889415 22 1 0.000216904 -0.000241700 -0.000140951 23 1 -0.000447308 -0.000220032 0.000667678 24 1 0.000181597 -0.000020938 0.000415045 25 6 -0.000033425 0.000150547 0.000150200 26 1 0.000013164 -0.000027059 -0.000040478 27 1 -0.000033735 -0.000090422 -0.000032046 28 6 -0.000009041 0.000034096 0.000005872 29 1 -0.000011955 -0.000010702 0.000006646 30 1 0.000002911 -0.000033223 0.000004082 31 6 0.000010536 0.000008596 0.000024857 32 1 -0.000004326 0.000033643 0.000005574 33 6 -0.000001149 0.000045563 -0.000011944 34 6 -0.000100658 0.000497624 0.000368213 35 1 -0.000584596 -0.000027624 -0.000312614 36 1 0.000667176 -0.000054741 -0.000437369 37 1 0.000012176 -0.000383653 0.000432775 38 6 -0.000052190 0.000019745 0.000010322 39 1 -0.000008095 -0.000056062 0.000020588 40 7 0.000074185 -0.000139614 0.001932462 41 1 -0.000184635 0.000148024 -0.000015099 42 1 0.000000829 0.000068330 0.000039081 43 6 0.000048203 -0.000057953 0.000050658 44 1 0.000005811 -0.000026923 -0.000025272 45 1 0.000003474 0.000054019 -0.000028616 46 6 -0.000047627 0.000129796 0.000032053 47 6 -0.000013773 -0.000420854 -0.000102161 48 1 -0.000148868 -0.000088194 0.000080851 49 1 -0.000025077 0.000291019 -0.000348034 50 1 0.000348420 0.000046865 0.000335208 51 6 -0.000002809 0.000092120 -0.000016195 52 1 0.000044585 -0.000105461 -0.000076473 53 6 -0.000031903 0.000010784 -0.000020328 54 1 -0.000017501 0.000016289 -0.000001532 55 1 -0.000012891 0.000013448 0.000028042 56 17 0.000036453 -0.000074357 -0.000017459 57 1 -0.000406761 0.000071443 -0.000200765 58 1 0.000193561 -0.000241283 -0.001783746 59 1 0.000059418 0.000268978 0.000083909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932462 RMS 0.000304549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 20 Point Number: 264 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15598 NET REACTION COORDINATE UP TO THIS POINT = 41.93365 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785108 0.663549 0.588267 2 6 0 -2.890823 -0.685366 0.148161 3 6 0 -3.599996 -1.122591 -1.027267 4 6 0 -3.495116 -0.300357 -2.232296 5 6 0 -4.293747 1.013413 -1.887425 6 6 0 -3.772186 1.623229 -0.603191 7 1 0 -1.941014 -0.224112 -0.149626 8 1 0 -2.458607 -0.011813 -2.425434 9 1 0 -3.924780 -0.782192 -3.113243 10 1 0 -4.164225 1.686002 -2.737910 11 1 0 -5.360241 0.784497 -1.824492 12 1 0 -2.751386 1.988605 -0.759582 13 6 0 -3.050045 1.291646 1.770418 14 1 0 -2.012640 1.535698 1.525168 15 1 0 -3.564421 2.222895 2.025882 16 1 0 -3.065650 0.653387 2.656126 17 6 0 -5.206403 0.296921 1.010547 18 1 0 -5.218399 -0.441309 1.815610 19 1 0 -5.693905 1.198470 1.389665 20 1 0 -5.823903 -0.084365 0.193711 21 6 0 -4.528915 -2.260358 -1.016920 22 1 0 -3.940337 -3.124050 -1.372912 23 1 0 -4.902777 -2.519130 -0.025943 24 1 0 -5.342638 -2.137167 -1.733820 25 6 0 -2.654255 -1.705255 1.271060 26 1 0 -3.389770 -1.589183 2.071797 27 1 0 -2.794268 -2.719289 0.885127 28 6 0 -1.237713 -1.606443 1.869761 29 1 0 -1.119771 -0.651819 2.388085 30 1 0 -1.158738 -2.386534 2.637033 31 6 0 0.736201 -0.761192 0.646466 32 1 0 0.579306 0.150401 1.226515 33 6 0 -0.119355 -1.774157 0.867198 34 6 0 -0.036682 -3.121079 0.204814 35 1 0 -0.907011 -3.316932 -0.434199 36 1 0 0.850186 -3.235376 -0.417375 37 1 0 -0.021202 -3.917121 0.957290 38 6 0 1.937438 -0.717682 -0.247372 39 1 0 1.828468 0.114614 -0.955333 40 7 0 -5.590840 4.350206 0.515912 41 1 0 -4.385013 2.495539 -0.327868 42 1 0 2.021056 -1.626961 -0.847136 43 6 0 3.231541 -0.490644 0.559579 44 1 0 3.095741 0.378412 1.211675 45 1 0 3.384938 -1.355557 1.217846 46 6 0 4.458783 -0.287738 -0.294221 47 6 0 4.890844 -1.473237 -1.109511 48 1 0 5.867201 -1.339562 -1.574813 49 1 0 4.947410 -2.365653 -0.476703 50 1 0 4.173437 -1.694246 -1.907756 51 6 0 5.090419 0.896651 -0.269631 52 1 0 4.704231 1.672470 0.388383 53 6 0 6.303527 1.282144 -1.036702 54 1 0 6.162894 2.235115 -1.548358 55 1 0 6.611653 0.536654 -1.766342 56 17 0 7.718872 1.537609 0.066127 57 1 0 -6.544303 4.371137 0.167879 58 1 0 -5.640687 4.587139 1.499638 59 1 0 -5.105107 5.118837 0.064452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690474 0.0745433 0.0685492 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2740481917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000002 0.000024 0.000055 Rot= 1.000000 0.000017 -0.000005 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698851 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10121963D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73678948D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107476 0.000188206 0.000131372 2 6 0.000189539 0.000123599 0.000159373 3 6 0.000041600 0.000104193 0.000435625 4 6 0.000018913 -0.000157455 -0.000892541 5 6 0.000231962 -0.000194970 0.000015882 6 6 -0.000667416 -0.000036006 0.000040880 7 1 -0.000256124 -0.000104216 -0.000027786 8 1 -0.000041187 0.000026887 0.000025953 9 1 0.000125404 0.000332042 0.000526504 10 1 0.000095954 0.000219040 -0.000283028 11 1 -0.000505182 -0.000192570 -0.000024601 12 1 0.000681983 0.000313073 0.000043847 13 6 0.000717420 -0.000114487 0.000126099 14 1 -0.000789050 -0.000274384 0.000176813 15 1 -0.000054703 -0.000027460 -0.000059675 16 1 0.000102074 0.000216489 -0.000230221 17 6 -0.000036705 -0.000170002 -0.000353591 18 1 -0.000019692 -0.000099717 0.000123695 19 1 -0.000074703 0.000093557 0.000011057 20 1 0.000029629 0.000072628 0.000162263 21 6 0.000069975 -0.000585529 0.000732689 22 1 -0.000159451 0.000127762 0.000037411 23 1 0.000364808 0.000161847 -0.000427649 24 1 -0.000334976 0.000096349 -0.000446080 25 6 -0.000007247 -0.000005786 -0.000053283 26 1 0.000007792 0.000017739 -0.000006776 27 1 0.000000790 0.000058991 0.000013561 28 6 -0.000040802 -0.000072468 0.000014118 29 1 0.000016937 0.000110207 0.000027615 30 1 -0.000016197 0.000010762 0.000018463 31 6 0.000057185 0.000055911 0.000007114 32 1 -0.000002675 -0.000089671 -0.000067534 33 6 0.000043271 -0.000053174 -0.000072733 34 6 -0.000000718 -0.000067995 0.000053127 35 1 -0.000013357 0.000050798 -0.000008227 36 1 -0.000011738 0.000108161 0.000068384 37 1 0.000032483 -0.000048956 -0.000018071 38 6 -0.000012073 0.000035112 -0.000012504 39 1 -0.000009951 -0.000023840 0.000025383 40 7 -0.000210327 0.000029862 -0.001627175 41 1 0.000166873 -0.000124752 0.000008379 42 1 -0.000006254 0.000052751 0.000019966 43 6 0.000002066 -0.000046626 0.000001671 44 1 0.000010316 -0.000020293 0.000000854 45 1 0.000012486 -0.000012911 -0.000009660 46 6 -0.000015131 -0.000039723 0.000013487 47 6 0.000253608 -0.000103461 -0.000047164 48 1 -0.000135137 -0.000122101 0.000082166 49 1 -0.000105458 0.000112437 -0.000062254 50 1 0.000021410 0.000038903 0.000063645 51 6 -0.000007137 -0.000003840 -0.000026812 52 1 -0.000015459 0.000075189 -0.000001613 53 6 0.000029989 0.000053599 -0.000009741 54 1 0.000023061 0.000017992 0.000005838 55 1 -0.000001284 0.000024864 0.000000236 56 17 -0.000029565 -0.000070379 -0.000055463 57 1 0.000377000 -0.000020438 0.000194555 58 1 -0.000180936 0.000180560 0.001484592 59 1 -0.000071368 -0.000226304 -0.000028436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627175 RMS 0.000259363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 20 Point Number: 265 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15331 NET REACTION COORDINATE UP TO THIS POINT = 42.08696 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786040 0.664099 0.589148 2 6 0 -2.891614 -0.684241 0.149230 3 6 0 -3.599926 -1.121572 -1.026284 4 6 0 -3.493134 -0.299750 -2.233105 5 6 0 -4.291925 1.014115 -1.888615 6 6 0 -3.772645 1.624095 -0.602512 7 1 0 -1.943362 -0.223335 -0.150325 8 1 0 -2.456211 -0.011312 -2.424910 9 1 0 -3.924069 -0.779688 -3.112085 10 1 0 -4.159505 1.688159 -2.739261 11 1 0 -5.360191 0.783684 -1.829047 12 1 0 -2.749875 1.992482 -0.755439 13 6 0 -3.050499 1.290864 1.771318 14 1 0 -2.015352 1.531101 1.525037 15 1 0 -3.563775 2.223111 2.024493 16 1 0 -3.065486 0.655217 2.657744 17 6 0 -5.207782 0.296786 1.009878 18 1 0 -5.220310 -0.440914 1.815956 19 1 0 -5.696560 1.198687 1.388354 20 1 0 -5.825164 -0.084527 0.193643 21 6 0 -4.528635 -2.260418 -1.017333 22 1 0 -3.939922 -3.123291 -1.373461 23 1 0 -4.900975 -2.518613 -0.027257 24 1 0 -5.341914 -2.137132 -1.737037 25 6 0 -2.654620 -1.703819 1.271971 26 1 0 -3.389057 -1.586259 2.073321 27 1 0 -2.796828 -2.717769 0.886911 28 6 0 -1.237589 -1.606596 1.869779 29 1 0 -1.118400 -0.651689 2.388244 30 1 0 -1.159596 -2.386924 2.637081 31 6 0 0.736346 -0.761550 0.645704 32 1 0 0.578352 0.149821 1.225362 33 6 0 -0.119179 -1.774759 0.866629 34 6 0 -0.035126 -3.122052 0.205879 35 1 0 -0.924626 -3.334985 -0.402094 36 1 0 0.832757 -3.221010 -0.445912 37 1 0 0.020770 -3.915764 0.960480 38 6 0 1.937725 -0.716202 -0.247704 39 1 0 1.828759 0.118009 -0.953133 40 7 0 -5.594280 4.349222 0.515191 41 1 0 -4.385881 2.495425 -0.327161 42 1 0 2.021776 -1.623525 -0.849870 43 6 0 3.232072 -0.491609 0.559611 44 1 0 3.097006 0.376047 1.213524 45 1 0 3.385266 -1.357946 1.215934 46 6 0 4.459383 -0.287907 -0.293937 47 6 0 4.892647 -1.473814 -1.108690 48 1 0 5.874789 -1.346500 -1.561424 49 1 0 4.934547 -2.368155 -0.479395 50 1 0 4.183584 -1.686790 -1.915397 51 6 0 5.089864 0.897204 -0.270285 52 1 0 4.702878 1.673628 0.386707 53 6 0 6.303011 1.283246 -1.037176 54 1 0 6.162695 2.237349 -1.546852 55 1 0 6.610368 0.538981 -1.768410 56 17 0 7.718965 1.536207 0.065630 57 1 0 -6.546848 4.367341 0.166703 58 1 0 -5.646895 4.582357 1.502832 59 1 0 -5.109146 5.119013 0.065377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690725 0.0745314 0.0685422 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1223306152 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000012 0.000049 0.000035 Rot= 1.000000 -0.000009 0.000000 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698587 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10182043D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73706415D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167517 -0.000189081 -0.000127621 2 6 -0.000233203 -0.000088082 0.000010182 3 6 -0.000078229 -0.000146246 -0.000639093 4 6 0.000248888 0.000269294 0.001046100 5 6 -0.000296073 0.000249618 -0.000243780 6 6 0.000621503 0.000087544 -0.000104776 7 1 0.000367497 0.000189461 0.000023703 8 1 -0.000152333 -0.000107154 -0.000047694 9 1 -0.000114003 -0.000340425 -0.000502121 10 1 -0.000150145 -0.000329887 0.000407174 11 1 0.000661383 0.000276656 0.000031127 12 1 -0.000701648 -0.000325741 -0.000043397 13 6 -0.000767242 0.000020201 -0.000113757 14 1 0.000913243 0.000335272 -0.000157212 15 1 -0.000000777 0.000129683 0.000105350 16 1 -0.000150516 -0.000262470 0.000169799 17 6 -0.000077369 0.000248786 0.000373054 18 1 -0.000009928 0.000043323 -0.000082724 19 1 0.000167642 -0.000203743 -0.000082756 20 1 -0.000026780 -0.000083566 -0.000161530 21 6 -0.000003443 0.000411963 -0.000633149 22 1 0.000078632 -0.000079992 -0.000051190 23 1 -0.000239163 -0.000131409 0.000330970 24 1 0.000263882 -0.000009843 0.000408712 25 6 -0.000029260 -0.000008995 0.000028679 26 1 -0.000040100 0.000013034 0.000059335 27 1 0.000013536 0.000020459 0.000010891 28 6 0.000150381 0.000079754 0.000027637 29 1 -0.000019309 -0.000165478 -0.000074971 30 1 0.000037422 0.000066903 -0.000035396 31 6 -0.000182110 -0.000105365 0.000016103 32 1 0.000000199 0.000051174 0.000033100 33 6 -0.000017603 0.000136586 0.000063730 34 6 -0.000087261 -0.000435960 -0.000076608 35 1 0.000654451 0.000050140 0.000319499 36 1 -0.000375612 -0.000070906 0.000249183 37 1 -0.000083469 0.000388774 -0.000500752 38 6 0.000017663 0.000067000 0.000032899 39 1 0.000017010 0.000061051 -0.000041185 40 7 0.000087314 0.000112421 0.001212935 41 1 -0.000108919 0.000117318 -0.000001895 42 1 0.000003973 -0.000126576 -0.000070103 43 6 0.000024901 -0.000021855 -0.000025454 44 1 -0.000011591 0.000050659 0.000030550 45 1 -0.000006265 -0.000033213 0.000016371 46 6 0.000090687 -0.000053162 -0.000055934 47 6 -0.000051732 0.000435122 0.000258352 48 1 0.000403082 0.000072140 -0.000164473 49 1 -0.000021880 -0.000421536 0.000387156 50 1 -0.000363413 -0.000006714 -0.000377023 51 6 -0.000024545 -0.000006452 0.000015042 52 1 -0.000019811 -0.000015426 0.000000611 53 6 -0.000012616 0.000037679 -0.000004074 54 1 0.000016548 -0.000019906 -0.000010596 55 1 0.000000801 -0.000003011 0.000010040 56 17 -0.000040323 -0.000085005 -0.000068665 57 1 -0.000174488 0.000085487 -0.000104103 58 1 0.000131861 -0.000175691 -0.001271389 59 1 -0.000133825 -0.000054614 0.000195139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271389 RMS 0.000275111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 20 Point Number: 266 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15430 NET REACTION COORDINATE UP TO THIS POINT = 42.24126 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786646 0.664369 0.587651 2 6 0 -2.890483 -0.683681 0.149571 3 6 0 -3.597565 -1.121533 -1.027162 4 6 0 -3.491324 -0.299093 -2.231799 5 6 0 -4.291962 1.013964 -1.889064 6 6 0 -3.773272 1.624372 -0.603748 7 1 0 -1.940673 -0.221238 -0.146944 8 1 0 -2.455200 -0.010124 -2.423832 9 1 0 -3.919087 -0.781556 -3.113205 10 1 0 -4.162181 1.686262 -2.739321 11 1 0 -5.358115 0.784541 -1.827513 12 1 0 -2.752451 1.991482 -0.758124 13 6 0 -3.053074 1.292995 1.770629 14 1 0 -2.015165 1.537701 1.526861 15 1 0 -3.567930 2.224385 2.025810 16 1 0 -3.069952 0.654341 2.656029 17 6 0 -5.208074 0.296464 1.008415 18 1 0 -5.220825 -0.443581 1.812169 19 1 0 -5.695755 1.196958 1.388979 20 1 0 -5.824642 -0.083320 0.190124 21 6 0 -4.526221 -2.259706 -1.018531 22 1 0 -3.937744 -3.122419 -1.375471 23 1 0 -4.900050 -2.519539 -0.028403 24 1 0 -5.339196 -2.135227 -1.736340 25 6 0 -2.654271 -1.702989 1.273115 26 1 0 -3.388086 -1.584059 2.075110 27 1 0 -2.797512 -2.716978 0.888890 28 6 0 -1.236488 -1.606226 1.869972 29 1 0 -1.117399 -0.651529 2.387954 30 1 0 -1.157830 -2.385947 2.637582 31 6 0 0.735636 -0.760250 0.644744 32 1 0 0.576687 0.151638 1.223552 33 6 0 -0.118481 -1.774240 0.866786 34 6 0 -0.031958 -3.121731 0.206854 35 1 0 -0.921842 -3.339220 -0.395530 36 1 0 0.831518 -3.217116 -0.449919 37 1 0 0.032286 -3.914852 0.959047 38 6 0 1.937718 -0.714450 -0.248177 39 1 0 1.830094 0.121300 -0.952172 40 7 0 -5.597978 4.347406 0.518938 41 1 0 -4.387710 2.495520 -0.328537 42 1 0 2.021772 -1.621120 -0.851962 43 6 0 3.231754 -0.491792 0.560393 44 1 0 3.096890 0.375271 1.215234 45 1 0 3.383835 -1.359160 1.215656 46 6 0 4.459729 -0.288535 -0.292219 47 6 0 4.891864 -1.475029 -1.106872 48 1 0 5.889730 -1.364122 -1.530979 49 1 0 4.896827 -2.376850 -0.485441 50 1 0 4.200254 -1.664280 -1.935719 51 6 0 5.089206 0.897037 -0.270231 52 1 0 4.701296 1.674276 0.385092 53 6 0 6.302265 1.281752 -1.037881 54 1 0 6.162628 2.235243 -1.548873 55 1 0 6.608629 0.536176 -1.768281 56 17 0 7.718578 1.534906 0.064355 57 1 0 -6.550882 4.364853 0.169770 58 1 0 -5.650488 4.582474 1.503765 59 1 0 -5.115003 5.118068 0.068928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3692136 0.0745355 0.0685501 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2188154641 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000034 0.000031 0.000035 Rot= 1.000000 -0.000006 0.000007 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699040 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99670391D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73616780D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163291 0.000269179 0.000201915 2 6 0.000264242 0.000107129 -0.000077295 3 6 0.000113901 0.000110078 0.000690041 4 6 -0.000285305 -0.000211151 -0.001000987 5 6 0.000406645 -0.000224356 0.000329035 6 6 -0.000460211 -0.000044349 0.000057727 7 1 -0.000350879 -0.000179666 -0.000025895 8 1 0.000237581 0.000138204 0.000043186 9 1 0.000077181 0.000298480 0.000454201 10 1 0.000187258 0.000354110 -0.000434407 11 1 -0.000693642 -0.000317536 -0.000031311 12 1 0.000487768 0.000235322 0.000041834 13 6 0.000725513 0.000060679 0.000145724 14 1 -0.000970814 -0.000366538 0.000195757 15 1 -0.000009334 -0.000199445 -0.000116722 16 1 0.000162612 0.000256735 -0.000195590 17 6 0.000041011 -0.000388074 -0.000325401 18 1 0.000022296 0.000012886 -0.000008428 19 1 -0.000188737 0.000239683 0.000050239 20 1 0.000018279 0.000079657 0.000197701 21 6 0.000099559 -0.000171928 0.000419334 22 1 0.000018546 -0.000109865 -0.000064992 23 1 0.000169379 0.000089603 -0.000151235 24 1 -0.000314941 0.000044996 -0.000302931 25 6 0.000034186 0.000119184 0.000020642 26 1 0.000049349 -0.000013314 -0.000056369 27 1 -0.000019641 -0.000045571 -0.000024006 28 6 -0.000090763 -0.000065653 -0.000029664 29 1 0.000024357 0.000107744 0.000051744 30 1 -0.000005789 -0.000043290 0.000012425 31 6 0.000068385 0.000085307 -0.000057497 32 1 0.000009263 -0.000015571 -0.000007569 33 6 0.000044975 0.000017757 -0.000002856 34 6 0.000317048 0.000304047 -0.000098037 35 1 -0.000413762 -0.000091717 -0.000272243 36 1 0.000158943 -0.000025291 -0.000036846 37 1 -0.000051333 -0.000228858 0.000387860 38 6 -0.000025372 0.000006262 -0.000041434 39 1 -0.000011994 -0.000030664 -0.000007297 40 7 -0.000333564 -0.000178952 -0.000805666 41 1 0.000153315 -0.000094461 -0.000033606 42 1 0.000012069 0.000056076 0.000041206 43 6 -0.000031285 0.000022667 0.000023902 44 1 -0.000015596 0.000027347 0.000000880 45 1 -0.000011080 0.000015816 0.000025707 46 6 -0.000020031 -0.000050032 0.000021986 47 6 -0.000024092 -0.000080205 -0.000029642 48 1 -0.000142076 0.000083457 0.000065885 49 1 0.000062192 0.000061905 -0.000063982 50 1 0.000074472 -0.000013369 0.000024672 51 6 0.000032748 -0.000021599 -0.000012562 52 1 0.000005903 0.000025623 0.000052604 53 6 -0.000009574 -0.000058003 -0.000013101 54 1 -0.000010131 -0.000022632 -0.000004133 55 1 0.000001759 -0.000012449 0.000014170 56 17 -0.000001755 -0.000058664 -0.000064495 57 1 0.000203018 -0.000027968 0.000131594 58 1 -0.000083222 0.000094789 0.000782935 59 1 0.000127879 0.000066447 -0.000088707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000987 RMS 0.000229103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 20 Point Number: 267 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15064 NET REACTION COORDINATE UP TO THIS POINT = 42.39191 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787706 0.664658 0.589178 2 6 0 -2.890578 -0.682811 0.149695 3 6 0 -3.597170 -1.120567 -1.026331 4 6 0 -3.489518 -0.298449 -2.233025 5 6 0 -4.290318 1.014237 -1.889131 6 6 0 -3.773652 1.624474 -0.602419 7 1 0 -1.942794 -0.220366 -0.148623 8 1 0 -2.452222 -0.008532 -2.422740 9 1 0 -3.918480 -0.778858 -3.112737 10 1 0 -4.156995 1.688826 -2.739476 11 1 0 -5.358629 0.781937 -1.831743 12 1 0 -2.751513 1.993257 -0.754473 13 6 0 -3.054138 1.291683 1.772394 14 1 0 -2.019122 1.532155 1.527155 15 1 0 -3.568253 2.223648 2.024794 16 1 0 -3.069515 0.655715 2.658528 17 6 0 -5.209513 0.295446 1.007986 18 1 0 -5.222040 -0.443244 1.812813 19 1 0 -5.699595 1.196766 1.386683 20 1 0 -5.825944 -0.085258 0.191036 21 6 0 -4.525175 -2.259872 -1.019019 22 1 0 -3.935164 -3.122193 -1.375889 23 1 0 -4.898406 -2.519531 -0.029338 24 1 0 -5.338277 -2.136551 -1.738435 25 6 0 -2.653145 -1.702454 1.272317 26 1 0 -3.387120 -1.585168 2.074179 27 1 0 -2.795205 -2.716532 0.887186 28 6 0 -1.235804 -1.604751 1.869262 29 1 0 -1.116641 -0.649491 2.386793 30 1 0 -1.156674 -2.384092 2.637251 31 6 0 0.735429 -0.759029 0.642547 32 1 0 0.575974 0.153651 1.219973 33 6 0 -0.117762 -1.773341 0.866092 34 6 0 -0.030128 -3.122781 0.209233 35 1 0 -0.910468 -3.335992 -0.409641 36 1 0 0.844813 -3.227623 -0.429565 37 1 0 0.012558 -3.913566 0.966203 38 6 0 1.937916 -0.714495 -0.249371 39 1 0 1.830491 0.119173 -0.955841 40 7 0 -5.600973 4.346183 0.519076 41 1 0 -4.387645 2.495502 -0.328310 42 1 0 2.023904 -1.622554 -0.850607 43 6 0 3.230100 -0.488813 0.560893 44 1 0 3.093878 0.380796 1.212324 45 1 0 3.380975 -1.353839 1.219659 46 6 0 4.458816 -0.288354 -0.290841 47 6 0 4.889565 -1.474064 -1.107504 48 1 0 5.899591 -1.373596 -1.505031 49 1 0 4.865225 -2.382885 -0.496106 50 1 0 4.215909 -1.642197 -1.956193 51 6 0 5.090202 0.896212 -0.268978 52 1 0 4.704462 1.674420 0.386786 53 6 0 6.303191 1.277807 -1.038116 54 1 0 6.163798 2.229041 -1.553302 55 1 0 6.609228 0.529026 -1.765390 56 17 0 7.719061 1.534521 0.063454 57 1 0 -6.553886 4.362684 0.171324 58 1 0 -5.653263 4.579741 1.505937 59 1 0 -5.118266 5.118163 0.069406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3693574 0.0745308 0.0685522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2437922656 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000013 -0.000026 0.000014 Rot= 1.000000 0.000005 0.000012 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698877 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10115468D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73648806D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182968 -0.000326032 -0.000153848 2 6 -0.000266552 -0.000081110 0.000191451 3 6 -0.000122561 -0.000066789 -0.000831325 4 6 0.000529279 0.000288135 0.001125838 5 6 -0.000544961 0.000190777 -0.000533377 6 6 0.000393207 0.000036157 -0.000073803 7 1 0.000388500 0.000204528 0.000004737 8 1 -0.000394164 -0.000199837 -0.000063069 9 1 -0.000095321 -0.000305178 -0.000498025 10 1 -0.000221960 -0.000405679 0.000508534 11 1 0.000850111 0.000394250 0.000044681 12 1 -0.000349328 -0.000182968 -0.000032894 13 6 -0.000885315 -0.000064663 -0.000173884 14 1 0.001106077 0.000425885 -0.000178852 15 1 -0.000003769 0.000126717 0.000140079 16 1 -0.000179793 -0.000258094 0.000208136 17 6 -0.000057063 0.000495067 0.000363408 18 1 -0.000021841 -0.000025522 0.000076689 19 1 0.000235617 -0.000311868 -0.000062926 20 1 -0.000057933 -0.000148206 -0.000307102 21 6 0.000157876 0.000044179 -0.000345043 22 1 -0.000117346 0.000145184 0.000048986 23 1 -0.000104334 -0.000086722 0.000177141 24 1 0.000162976 0.000023753 0.000205761 25 6 -0.000023307 -0.000130018 0.000015226 26 1 -0.000045254 0.000017049 0.000023712 27 1 0.000027962 0.000076724 0.000024509 28 6 0.000073339 0.000106435 -0.000014585 29 1 -0.000024200 -0.000054823 -0.000036381 30 1 -0.000021805 -0.000006800 0.000008169 31 6 -0.000009432 0.000014926 -0.000043748 32 1 -0.000004639 -0.000019008 -0.000015901 33 6 -0.000082049 -0.000131786 -0.000068881 34 6 -0.000334051 0.000101799 0.000608746 35 1 -0.000126283 0.000130515 -0.000082503 36 1 0.000491231 -0.000004201 -0.000330799 37 1 0.000024967 -0.000100510 0.000005954 38 6 0.000017505 0.000028220 -0.000021421 39 1 0.000003916 -0.000012650 -0.000001385 40 7 0.000298591 0.000415583 0.000493733 41 1 -0.000167780 0.000139935 0.000069354 42 1 -0.000014779 -0.000034578 -0.000017178 43 6 -0.000010543 0.000092686 0.000045510 44 1 0.000011589 -0.000058370 -0.000039278 45 1 0.000011440 0.000034919 -0.000028294 46 6 -0.000044903 0.000139525 0.000125523 47 6 -0.000068319 -0.000272023 -0.000114895 48 1 -0.000209242 -0.000083623 0.000002368 49 1 0.000053022 0.000335204 -0.000283642 50 1 0.000229044 -0.000039632 0.000338394 51 6 -0.000013662 0.000016347 0.000073439 52 1 0.000028660 -0.000062595 -0.000067639 53 6 0.000011895 -0.000116011 0.000008021 54 1 -0.000002631 0.000024252 0.000008641 55 1 0.000001665 0.000006801 -0.000009978 56 17 0.000078897 -0.000008970 -0.000048067 57 1 -0.000166561 0.000052215 -0.000095029 58 1 0.000057470 -0.000136688 -0.000624460 59 1 -0.000270189 -0.000372812 0.000251474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125838 RMS 0.000259435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 20 Point Number: 268 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15279 NET REACTION COORDINATE UP TO THIS POINT = 42.54470 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787564 0.663879 0.588178 2 6 0 -2.890071 -0.682492 0.149420 3 6 0 -3.596150 -1.120561 -1.027902 4 6 0 -3.489382 -0.297748 -2.232288 5 6 0 -4.290580 1.014947 -1.889558 6 6 0 -3.773698 1.625037 -0.602819 7 1 0 -1.940953 -0.219332 -0.147010 8 1 0 -2.453512 -0.008610 -2.423944 9 1 0 -3.916904 -0.779415 -3.113937 10 1 0 -4.160196 1.687953 -2.739287 11 1 0 -5.356604 0.785041 -1.829012 12 1 0 -2.752373 1.994256 -0.754950 13 6 0 -3.055608 1.292537 1.772224 14 1 0 -2.017633 1.538681 1.529425 15 1 0 -3.571802 2.223014 2.027714 16 1 0 -3.071955 0.653323 2.657139 17 6 0 -5.209209 0.294768 1.007409 18 1 0 -5.221962 -0.444617 1.812010 19 1 0 -5.698479 1.194906 1.386695 20 1 0 -5.824345 -0.086630 0.188328 21 6 0 -4.523706 -2.259683 -1.019420 22 1 0 -3.934855 -3.122128 -1.375324 23 1 0 -4.897323 -2.519051 -0.029336 24 1 0 -5.336617 -2.136357 -1.738212 25 6 0 -2.652872 -1.703229 1.271327 26 1 0 -3.388339 -1.588131 2.072248 27 1 0 -2.791695 -2.716875 0.884539 28 6 0 -1.236381 -1.603139 1.869786 29 1 0 -1.118608 -0.646837 2.385339 30 1 0 -1.157694 -2.381076 2.639335 31 6 0 0.735058 -0.758867 0.642053 32 1 0 0.574835 0.155333 1.216883 33 6 0 -0.117467 -1.773365 0.868127 34 6 0 -0.030284 -3.123097 0.212452 35 1 0 -0.892453 -3.317753 -0.438136 36 1 0 0.864976 -3.241801 -0.397581 37 1 0 -0.027066 -3.916646 0.967720 38 6 0 1.937767 -0.716462 -0.249696 39 1 0 1.829750 0.113934 -0.959951 40 7 0 -5.604192 4.344626 0.521152 41 1 0 -4.389842 2.494982 -0.327100 42 1 0 2.024515 -1.627015 -0.847231 43 6 0 3.229031 -0.486262 0.560634 44 1 0 3.091124 0.385473 1.208620 45 1 0 3.380349 -1.348543 1.222801 46 6 0 4.457991 -0.287308 -0.290671 47 6 0 4.887429 -1.472475 -1.108964 48 1 0 5.895569 -1.371245 -1.508456 49 1 0 4.865832 -2.381079 -0.499712 50 1 0 4.213584 -1.641108 -1.955694 51 6 0 5.091672 0.895872 -0.267807 52 1 0 4.708050 1.674263 0.388730 53 6 0 6.304606 1.275428 -1.037891 54 1 0 6.165221 2.225656 -1.554992 55 1 0 6.610270 0.525079 -1.763740 56 17 0 7.720779 1.534076 0.062730 57 1 0 -6.557189 4.363488 0.172025 58 1 0 -5.656055 4.578577 1.507050 59 1 0 -5.119448 5.113566 0.071077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694523 0.0745161 0.0685447 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3006323441 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 0.000009 0.000004 Rot= 1.000000 0.000006 0.000006 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699390 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10138477D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73458624D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222582 0.000383891 0.000072746 2 6 0.000073645 -0.000039719 -0.000165995 3 6 0.000126206 0.000068056 0.000605369 4 6 -0.000466466 -0.000199179 -0.000860262 5 6 0.000569027 -0.000042670 0.000559039 6 6 -0.000173027 0.000065809 0.000078566 7 1 -0.000156424 -0.000071402 -0.000018707 8 1 0.000405104 0.000181973 0.000050586 9 1 0.000031190 0.000177769 0.000332381 10 1 0.000181330 0.000305643 -0.000380596 11 1 -0.000743982 -0.000309527 -0.000035873 12 1 -0.000037897 -0.000002955 0.000029957 13 6 0.000848676 0.000057639 0.000064833 14 1 -0.001082752 -0.000371056 0.000195414 15 1 -0.000023743 -0.000157629 -0.000101948 16 1 0.000119069 0.000209092 -0.000162196 17 6 -0.000007906 -0.000554469 -0.000415349 18 1 0.000015097 0.000057452 -0.000114356 19 1 -0.000187437 0.000263452 0.000032016 20 1 0.000123609 0.000167874 0.000388100 21 6 -0.000143458 0.000089108 0.000109157 22 1 0.000170445 -0.000244924 -0.000138632 23 1 0.000056902 0.000049061 -0.000039421 24 1 -0.000114062 0.000025482 -0.000066471 25 6 0.000035706 0.000153770 -0.000016531 26 1 -0.000005690 -0.000012612 -0.000012835 27 1 -0.000026056 -0.000083137 -0.000013766 28 6 -0.000010509 0.000000421 0.000055398 29 1 -0.000004809 0.000030458 0.000019165 30 1 0.000016604 0.000046031 -0.000013965 31 6 -0.000094690 -0.000078935 0.000039799 32 1 0.000004128 -0.000035336 -0.000012063 33 6 0.000155391 0.000154304 0.000041443 34 6 0.000140161 -0.000123427 -0.000202806 35 1 0.000030315 -0.000037575 0.000060411 36 1 -0.000273738 0.000107037 0.000198591 37 1 0.000013956 -0.000007838 -0.000063044 38 6 -0.000021894 -0.000085478 -0.000004691 39 1 -0.000003065 -0.000003231 0.000025845 40 7 -0.000604862 -0.000472780 -0.000076925 41 1 0.000195623 -0.000144565 -0.000117196 42 1 -0.000002658 0.000023026 0.000011318 43 6 -0.000043835 0.000026887 -0.000010483 44 1 0.000020778 0.000009562 0.000032333 45 1 0.000013846 -0.000024249 -0.000020680 46 6 0.000007469 0.000014189 -0.000021351 47 6 -0.000047418 0.000350640 0.000141074 48 1 0.000398946 0.000022638 -0.000192616 49 1 -0.000034845 -0.000381974 0.000375496 50 1 -0.000379700 -0.000056187 -0.000284940 51 6 0.000051647 0.000025400 0.000003580 52 1 -0.000022230 0.000020996 -0.000033054 53 6 0.000061750 -0.000036674 0.000001106 54 1 0.000017831 0.000024212 0.000010402 55 1 -0.000006406 0.000048500 0.000006648 56 17 0.000083675 -0.000013456 -0.000042626 57 1 0.000317159 0.000001361 0.000180934 58 1 -0.000033025 0.000037568 0.000063268 59 1 0.000244718 0.000391681 -0.000145592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082752 RMS 0.000225776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 20 Point Number: 269 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15190 NET REACTION COORDINATE UP TO THIS POINT = 42.69660 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787931 0.664536 0.588686 2 6 0 -2.890099 -0.682472 0.148732 3 6 0 -3.595705 -1.119615 -1.028025 4 6 0 -3.488624 -0.296620 -2.233877 5 6 0 -4.290764 1.015147 -1.888703 6 6 0 -3.774664 1.624859 -0.602097 7 1 0 -1.941609 -0.218974 -0.147946 8 1 0 -2.451376 -0.005298 -2.422946 9 1 0 -3.916758 -0.777044 -3.114377 10 1 0 -4.158041 1.690264 -2.738452 11 1 0 -5.358980 0.782239 -1.831671 12 1 0 -2.753649 1.993470 -0.754800 13 6 0 -3.055751 1.291371 1.772631 14 1 0 -2.021665 1.534393 1.527714 15 1 0 -3.572149 2.221697 2.026442 16 1 0 -3.070236 0.654031 2.658020 17 6 0 -5.209340 0.294014 1.006946 18 1 0 -5.221230 -0.443237 1.812961 19 1 0 -5.700881 1.195298 1.384000 20 1 0 -5.824880 -0.088786 0.191123 21 6 0 -4.522726 -2.259760 -1.021554 22 1 0 -3.931028 -3.121712 -1.377417 23 1 0 -4.896770 -2.519587 -0.032042 24 1 0 -5.335001 -2.137464 -1.741471 25 6 0 -2.652700 -1.702735 1.270928 26 1 0 -3.389708 -1.589239 2.070574 27 1 0 -2.789418 -2.717009 0.883938 28 6 0 -1.237050 -1.600903 1.870864 29 1 0 -1.120014 -0.643250 2.384474 30 1 0 -1.158660 -2.376972 2.642228 31 6 0 0.735559 -0.759208 0.643741 32 1 0 0.575856 0.155292 1.218099 33 6 0 -0.117476 -1.773001 0.870080 34 6 0 -0.032028 -3.122348 0.212767 35 1 0 -0.881337 -3.303970 -0.458935 36 1 0 0.875954 -3.248573 -0.375910 37 1 0 -0.055583 -3.918792 0.965050 38 6 0 1.937759 -0.717736 -0.248665 39 1 0 1.828581 0.111162 -0.960415 40 7 0 -5.606333 4.342473 0.521842 41 1 0 -4.388992 2.495407 -0.328165 42 1 0 2.023949 -1.629245 -0.844567 43 6 0 3.229722 -0.485425 0.560013 44 1 0 3.092039 0.386613 1.207625 45 1 0 3.382523 -1.347046 1.222617 46 6 0 4.458511 -0.286584 -0.292143 47 6 0 4.885981 -1.474552 -1.107383 48 1 0 5.882910 -1.366299 -1.534697 49 1 0 4.890418 -2.376248 -0.485728 50 1 0 4.191553 -1.662710 -1.934098 51 6 0 5.092366 0.896581 -0.270085 52 1 0 4.707414 1.675563 0.384769 53 6 0 6.306025 1.276579 -1.038749 54 1 0 6.167362 2.227851 -1.554190 55 1 0 6.611986 0.527438 -1.765568 56 17 0 7.722010 1.533532 0.062689 57 1 0 -6.558554 4.359910 0.173112 58 1 0 -5.659901 4.575268 1.508054 59 1 0 -5.122682 5.115836 0.074315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695266 0.0745001 0.0685373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2776361749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000104 -0.000010 -0.000010 Rot= 1.000000 0.000010 0.000005 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699183 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10032273D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73706165D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276395 -0.000438335 -0.000064016 2 6 0.000121908 0.000145314 0.000204193 3 6 -0.000175790 -0.000161268 -0.000731767 4 6 0.000603865 0.000315776 0.000914250 5 6 -0.000725457 -0.000006785 -0.000736450 6 6 0.000099763 -0.000177918 -0.000087844 7 1 0.000056420 0.000028995 0.000007774 8 1 -0.000531390 -0.000227109 -0.000062133 9 1 -0.000032507 -0.000175382 -0.000327993 10 1 -0.000195188 -0.000318210 0.000388850 11 1 0.000867560 0.000338284 0.000048187 12 1 0.000267250 0.000086925 -0.000028407 13 6 -0.001123648 -0.000159954 0.000006960 14 1 0.001355341 0.000483615 -0.000193272 15 1 0.000019635 0.000146414 0.000119865 16 1 -0.000141049 -0.000182090 0.000104430 17 6 -0.000018801 0.000652837 0.000694276 18 1 -0.000026590 -0.000066657 0.000134358 19 1 0.000255530 -0.000333153 -0.000062521 20 1 -0.000247446 -0.000270819 -0.000646360 21 6 0.000397301 -0.000124897 -0.000146461 22 1 -0.000232264 0.000266170 0.000108527 23 1 -0.000042620 -0.000075366 0.000088986 24 1 -0.000009059 0.000042770 0.000022944 25 6 -0.000025427 -0.000201201 -0.000120410 26 1 -0.000001488 0.000039176 0.000041388 27 1 0.000009412 0.000124286 0.000014394 28 6 0.000032223 0.000136587 0.000008977 29 1 0.000010795 -0.000094026 -0.000040549 30 1 0.000005344 -0.000004311 -0.000015644 31 6 0.000051292 0.000032609 0.000054735 32 1 0.000006465 0.000000241 0.000019147 33 6 -0.000078949 0.000053606 0.000161275 34 6 -0.000206065 -0.000099593 0.000049394 35 1 0.000260680 -0.000041365 0.000182620 36 1 -0.000142507 -0.000048874 -0.000051993 37 1 0.000033167 0.000209482 -0.000206230 38 6 0.000003227 -0.000032735 0.000049410 39 1 -0.000004221 0.000028344 -0.000007044 40 7 0.000832934 0.000749448 -0.000153824 41 1 -0.000242451 0.000224300 0.000177648 42 1 0.000000201 -0.000028063 -0.000027184 43 6 0.000050713 0.000057307 -0.000030486 44 1 -0.000014687 0.000018829 0.000012792 45 1 -0.000003034 -0.000038026 0.000033543 46 6 0.000023177 -0.000120062 -0.000101580 47 6 0.000015540 -0.000060991 -0.000010957 48 1 -0.000224664 0.000074657 0.000143213 49 1 0.000079298 0.000067140 -0.000028562 50 1 0.000088007 0.000019289 0.000006524 51 6 0.000002423 -0.000066826 -0.000080979 52 1 -0.000029277 0.000053960 0.000082105 53 6 0.000062661 0.000043145 -0.000048658 54 1 0.000005018 -0.000019019 -0.000004447 55 1 0.000007775 -0.000020305 -0.000016699 56 17 0.000035505 -0.000058720 -0.000025650 57 1 -0.000406109 0.000054172 -0.000241078 58 1 0.000010275 -0.000080781 0.000077060 59 1 -0.000513618 -0.000760837 0.000341374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355341 RMS 0.000279284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 20 Point Number: 270 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15435 NET REACTION COORDINATE UP TO THIS POINT = 42.85095 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.788729 0.663649 0.588131 2 6 0 -2.889716 -0.681459 0.148872 3 6 0 -3.594701 -1.119776 -1.029020 4 6 0 -3.487859 -0.296122 -2.233150 5 6 0 -4.290066 1.015880 -1.890273 6 6 0 -3.774492 1.625569 -0.602395 7 1 0 -1.941576 -0.217682 -0.147645 8 1 0 -2.452169 -0.006103 -2.424173 9 1 0 -3.915017 -0.777290 -3.114873 10 1 0 -4.159173 1.689817 -2.739623 11 1 0 -5.356094 0.784960 -1.830676 12 1 0 -2.752402 1.996506 -0.752543 13 6 0 -3.058358 1.292275 1.773106 14 1 0 -2.020534 1.541204 1.531273 15 1 0 -3.576658 2.221252 2.029296 16 1 0 -3.073358 0.652674 2.657456 17 6 0 -5.210897 0.293111 1.005856 18 1 0 -5.224103 -0.446168 1.810606 19 1 0 -5.701541 1.192876 1.384072 20 1 0 -5.824231 -0.089155 0.184848 21 6 0 -4.521084 -2.259698 -1.022023 22 1 0 -3.930789 -3.121195 -1.377359 23 1 0 -4.895990 -2.520071 -0.032697 24 1 0 -5.333074 -2.137217 -1.742177 25 6 0 -2.652490 -1.702831 1.270027 26 1 0 -3.389818 -1.589963 2.069588 27 1 0 -2.788660 -2.716304 0.881737 28 6 0 -1.237342 -1.600682 1.871252 29 1 0 -1.120972 -0.643479 2.385241 30 1 0 -1.159258 -2.377024 2.642302 31 6 0 0.736536 -0.758897 0.646630 32 1 0 0.577843 0.154509 1.222857 33 6 0 -0.117543 -1.772118 0.871212 34 6 0 -0.033268 -3.120956 0.212366 35 1 0 -0.884013 -3.304701 -0.454966 36 1 0 0.871009 -3.246271 -0.380985 37 1 0 -0.051996 -3.917291 0.963308 38 6 0 1.937848 -0.717108 -0.246768 39 1 0 1.828038 0.112646 -0.957449 40 7 0 -5.609215 4.341974 0.523467 41 1 0 -4.392134 2.494701 -0.326127 42 1 0 2.022547 -1.628107 -0.843642 43 6 0 3.230966 -0.486020 0.560380 44 1 0 3.094448 0.385699 1.208795 45 1 0 3.384140 -1.348293 1.222290 46 6 0 4.458762 -0.287098 -0.293375 47 6 0 4.887024 -1.475827 -1.105866 48 1 0 5.867637 -1.350507 -1.564506 49 1 0 4.930944 -2.368648 -0.471716 50 1 0 4.171948 -1.690390 -1.908962 51 6 0 5.092594 0.896264 -0.271954 52 1 0 4.707679 1.675266 0.383477 53 6 0 6.306707 1.277291 -1.040013 54 1 0 6.168398 2.229396 -1.553937 55 1 0 6.613214 0.529480 -1.767933 56 17 0 7.722377 1.532571 0.062058 57 1 0 -6.560927 4.362133 0.170269 58 1 0 -5.665290 4.571744 1.510816 59 1 0 -5.122996 5.112059 0.077988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695520 0.0744843 0.0685275 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1855698806 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 0.000016 0.000068 Rot= 1.000000 -0.000004 0.000000 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699232 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10004670D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73506356D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174299 0.000327837 0.000045253 2 6 -0.000254387 -0.000234779 -0.000163726 3 6 0.000079878 0.000230167 0.000442268 4 6 -0.000460799 -0.000180758 -0.000589874 5 6 0.000666648 0.000139873 0.000614545 6 6 0.000094884 0.000377469 0.000087221 7 1 0.000181799 0.000101606 0.000009712 8 1 0.000433959 0.000163116 0.000034870 9 1 0.000007206 0.000067877 0.000161332 10 1 0.000126248 0.000157807 -0.000206731 11 1 -0.000634528 -0.000229722 -0.000037701 12 1 -0.000666504 -0.000246807 0.000010022 13 6 0.001029340 0.000196130 -0.000044243 14 1 -0.001251630 -0.000430970 0.000174063 15 1 -0.000046861 -0.000071702 -0.000083382 16 1 0.000064949 0.000067698 -0.000059941 17 6 0.000001639 -0.000711898 -0.000882949 18 1 0.000016185 0.000063386 -0.000169599 19 1 -0.000208465 0.000287420 0.000028810 20 1 0.000324782 0.000324953 0.000817037 21 6 -0.000277939 0.000104335 0.000053148 22 1 0.000227689 -0.000338999 -0.000165714 23 1 0.000079442 0.000068771 -0.000017967 24 1 -0.000062413 0.000029518 -0.000005345 25 6 0.000019322 0.000149046 0.000126016 26 1 -0.000003423 -0.000012845 -0.000019254 27 1 0.000001919 -0.000078428 0.000018289 28 6 -0.000088139 -0.000042010 0.000010105 29 1 0.000001728 0.000081335 0.000039297 30 1 -0.000010844 -0.000043303 0.000015671 31 6 0.000027012 -0.000006157 0.000035600 32 1 0.000003161 0.000063585 0.000009286 33 6 -0.000031326 -0.000121351 -0.000060590 34 6 0.000067611 0.000391243 0.000111141 35 1 -0.000429698 0.000000949 -0.000226752 36 1 0.000329885 0.000007756 -0.000194710 37 1 0.000045802 -0.000274168 0.000357189 38 6 0.000000486 0.000021154 0.000052952 39 1 0.000012523 0.000013122 -0.000021540 40 7 -0.001050206 -0.000718511 0.000507607 41 1 0.000330079 -0.000268546 -0.000219559 42 1 -0.000006244 -0.000000793 -0.000001120 43 6 0.000056112 -0.000020154 0.000024561 44 1 0.000005258 -0.000029024 -0.000014071 45 1 -0.000006245 0.000034018 -0.000016443 46 6 -0.000011011 0.000134672 0.000025452 47 6 -0.000066505 -0.000385391 -0.000080722 48 1 -0.000142962 -0.000120956 0.000068773 49 1 -0.000032058 0.000339185 -0.000370290 50 1 0.000407729 0.000059896 0.000353920 51 6 -0.000022746 0.000063716 -0.000019659 52 1 0.000030986 -0.000103197 -0.000068391 53 6 -0.000067043 0.000034809 -0.000009273 54 1 -0.000027562 -0.000005857 -0.000003860 55 1 -0.000009997 -0.000023483 -0.000006783 56 17 0.000045819 -0.000076135 0.000009508 57 1 0.000484227 -0.000029656 0.000294969 58 1 0.000018412 -0.000014709 -0.000567337 59 1 0.000472519 0.000717860 -0.000211089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251630 RMS 0.000283275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 20 Point Number: 271 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15282 NET REACTION COORDINATE UP TO THIS POINT = 43.00377 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.789369 0.664425 0.588136 2 6 0 -2.889993 -0.681407 0.148504 3 6 0 -3.594041 -1.118625 -1.029565 4 6 0 -3.486765 -0.294602 -2.234253 5 6 0 -4.291035 1.015840 -1.888982 6 6 0 -3.776292 1.625552 -0.602016 7 1 0 -1.940617 -0.216893 -0.145888 8 1 0 -2.449906 -0.002105 -2.422543 9 1 0 -3.912887 -0.775368 -3.116094 10 1 0 -4.159668 1.690897 -2.738271 11 1 0 -5.358548 0.781629 -1.832018 12 1 0 -2.756478 1.994267 -0.755117 13 6 0 -3.058890 1.292203 1.773173 14 1 0 -2.024818 1.536991 1.529035 15 1 0 -3.577157 2.221836 2.027388 16 1 0 -3.074163 0.653772 2.658158 17 6 0 -5.210319 0.292380 1.005313 18 1 0 -5.222422 -0.446093 1.810160 19 1 0 -5.702095 1.192923 1.383322 20 1 0 -5.825849 -0.089255 0.189843 21 6 0 -4.519864 -2.259916 -1.024641 22 1 0 -3.926939 -3.121311 -1.379807 23 1 0 -4.894551 -2.520076 -0.035615 24 1 0 -5.331293 -2.138090 -1.745681 25 6 0 -2.653620 -1.701526 1.271216 26 1 0 -3.390598 -1.586897 2.070797 27 1 0 -2.791108 -2.715735 0.884985 28 6 0 -1.238162 -1.600637 1.872024 29 1 0 -1.121253 -0.644136 2.387611 30 1 0 -1.160350 -2.378411 2.641789 31 6 0 0.736284 -0.757607 0.647659 32 1 0 0.578185 0.155961 1.224420 33 6 0 -0.118232 -1.770908 0.871410 34 6 0 -0.032934 -3.119775 0.213469 35 1 0 -0.900355 -3.317444 -0.427955 36 1 0 0.855723 -3.235102 -0.404830 37 1 0 -0.019568 -3.913679 0.967680 38 6 0 1.937748 -0.715744 -0.245995 39 1 0 1.828951 0.115452 -0.955316 40 7 0 -5.610754 4.339929 0.523652 41 1 0 -4.390760 2.495537 -0.328309 42 1 0 2.020908 -1.626043 -0.844222 43 6 0 3.232122 -0.487724 0.560251 44 1 0 3.097177 0.382928 1.210397 45 1 0 3.384964 -1.351220 1.220544 46 6 0 4.459457 -0.287822 -0.294229 47 6 0 4.891073 -1.476228 -1.105164 48 1 0 5.861976 -1.339842 -1.581582 49 1 0 4.959773 -2.363571 -0.465717 50 1 0 4.166764 -1.707949 -1.894524 51 6 0 5.092069 0.896132 -0.272877 52 1 0 4.706459 1.674139 0.382977 53 6 0 6.306000 1.278337 -1.040512 54 1 0 6.167691 2.231346 -1.552697 55 1 0 6.612174 0.531672 -1.769837 56 17 0 7.722307 1.530959 0.061730 57 1 0 -6.561318 4.357526 0.170258 58 1 0 -5.669343 4.570058 1.509578 59 1 0 -5.125790 5.115500 0.081017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3696790 0.0744711 0.0685240 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2004736869 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000040 0.000028 0.000049 Rot= 1.000000 0.000010 -0.000004 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698983 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10255348D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73763293D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088014 -0.000208025 -0.000008144 2 6 0.000352270 0.000254976 0.000210462 3 6 -0.000016997 -0.000221703 -0.000400348 4 6 0.000437923 0.000172284 0.000438396 5 6 -0.000709719 -0.000217832 -0.000551144 6 6 -0.000209930 -0.000587484 -0.000189983 7 1 -0.000304862 -0.000139780 -0.000027905 8 1 -0.000403778 -0.000145217 -0.000010442 9 1 -0.000007868 -0.000024735 -0.000079212 10 1 -0.000088757 -0.000075953 0.000125065 11 1 0.000601981 0.000219571 0.000032159 12 1 0.000909092 0.000318537 0.000019271 13 6 -0.001263129 -0.000225225 0.000067182 14 1 0.001228553 0.000410257 -0.000105112 15 1 0.000139001 -0.000073384 0.000014200 16 1 -0.000016818 -0.000013537 -0.000034166 17 6 0.000022319 0.000739904 0.001026129 18 1 0.000010131 -0.000041310 0.000192819 19 1 0.000178794 -0.000256160 0.000021517 20 1 -0.000426151 -0.000434112 -0.001061905 21 6 0.000466048 -0.000009061 -0.000244665 22 1 -0.000223008 0.000288174 0.000102077 23 1 -0.000120755 -0.000109633 0.000157339 24 1 0.000006381 0.000023173 0.000076392 25 6 -0.000037483 -0.000041676 -0.000050129 26 1 0.000011366 0.000018120 -0.000004963 27 1 -0.000036922 0.000033958 -0.000024008 28 6 0.000051941 0.000033616 0.000011969 29 1 0.000003566 -0.000028518 -0.000018839 30 1 0.000004042 0.000023868 -0.000001680 31 6 0.000018217 0.000088894 0.000076079 32 1 -0.000018351 -0.000142428 -0.000080384 33 6 0.000068469 0.000103075 -0.000004945 34 6 -0.000081996 0.000167755 0.000270121 35 1 -0.000309114 -0.000034853 -0.000205439 36 1 0.000342651 0.000047617 -0.000187642 37 1 0.000015858 -0.000189909 0.000181432 38 6 -0.000030503 0.000042629 -0.000020086 39 1 -0.000015678 -0.000052018 0.000031175 40 7 0.000895585 0.000822649 -0.000706355 41 1 -0.000424546 0.000383127 0.000268612 42 1 0.000005583 0.000056695 0.000006897 43 6 0.000013118 -0.000061811 0.000030810 44 1 -0.000000323 -0.000020034 -0.000006084 45 1 0.000012145 -0.000004525 -0.000018213 46 6 -0.000027603 0.000006538 0.000030279 47 6 0.000311962 -0.000327871 -0.000151253 48 1 -0.000310954 -0.000173238 0.000186902 49 1 -0.000127728 0.000280452 -0.000248865 50 1 0.000195458 0.000073388 0.000225215 51 6 0.000014563 0.000036751 -0.000047608 52 1 -0.000006331 0.000044966 -0.000019701 53 6 -0.000004432 0.000028298 -0.000023244 54 1 0.000003304 0.000019744 0.000012900 55 1 -0.000006058 0.000050008 0.000029678 56 17 -0.000026397 -0.000074144 -0.000043642 57 1 -0.000357099 0.000051877 -0.000230942 58 1 -0.000046130 -0.000015034 0.000633010 59 1 -0.000572887 -0.000891691 0.000328960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263129 RMS 0.000303995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 20 Point Number: 272 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15193 NET REACTION COORDINATE UP TO THIS POINT = 43.15570 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.789921 0.664353 0.587988 2 6 0 -2.889954 -0.680448 0.149228 3 6 0 -3.593402 -1.118698 -1.029472 4 6 0 -3.486096 -0.294519 -2.233527 5 6 0 -4.290094 1.016329 -1.890522 6 6 0 -3.775729 1.626189 -0.602436 7 1 0 -1.942378 -0.216472 -0.147016 8 1 0 -2.450328 -0.002811 -2.422872 9 1 0 -3.912182 -0.775395 -3.115409 10 1 0 -4.159059 1.691153 -2.739654 11 1 0 -5.356070 0.783841 -1.831824 12 1 0 -2.753236 1.998569 -0.751211 13 6 0 -3.060093 1.292536 1.772800 14 1 0 -2.021903 1.539770 1.531581 15 1 0 -3.576914 2.222249 2.027028 16 1 0 -3.075454 0.654589 2.658080 17 6 0 -5.212088 0.292950 1.005036 18 1 0 -5.224809 -0.446477 1.809478 19 1 0 -5.703961 1.192258 1.383697 20 1 0 -5.824474 -0.089781 0.182723 21 6 0 -4.519011 -2.259137 -1.024508 22 1 0 -3.927412 -3.119769 -1.380397 23 1 0 -4.895205 -2.521099 -0.035799 24 1 0 -5.330609 -2.136944 -1.744700 25 6 0 -2.653782 -1.700612 1.271665 26 1 0 -3.389660 -1.584128 2.071916 27 1 0 -2.794416 -2.714587 0.885933 28 6 0 -1.237749 -1.601442 1.871749 29 1 0 -1.120334 -0.645841 2.388774 30 1 0 -1.160138 -2.380286 2.640482 31 6 0 0.736507 -0.757384 0.647578 32 1 0 0.577481 0.155252 1.224822 33 6 0 -0.118093 -1.770745 0.870604 34 6 0 -0.032015 -3.120292 0.214416 35 1 0 -0.920674 -3.336943 -0.393833 36 1 0 0.836837 -3.221577 -0.436047 37 1 0 0.023323 -3.910846 0.972528 38 6 0 1.937925 -0.714213 -0.246066 39 1 0 1.829367 0.118688 -0.953186 40 7 0 -5.613694 4.339196 0.524380 41 1 0 -4.394688 2.495002 -0.326284 42 1 0 2.020944 -1.622888 -0.846567 43 6 0 3.232771 -0.488934 0.560302 44 1 0 3.098642 0.380350 1.212290 45 1 0 3.385290 -1.353985 1.218540 46 6 0 4.460133 -0.288307 -0.294103 47 6 0 4.892905 -1.477177 -1.104598 48 1 0 5.867080 -1.345069 -1.572832 49 1 0 4.952279 -2.365377 -0.467894 50 1 0 4.174261 -1.704127 -1.898896 51 6 0 5.091586 0.896349 -0.273501 52 1 0 4.704908 1.674572 0.381458 53 6 0 6.305354 1.279494 -1.040742 54 1 0 6.166912 2.233626 -1.550803 55 1 0 6.611146 0.534316 -1.771558 56 17 0 7.722264 1.529864 0.061483 57 1 0 -6.564045 4.356516 0.167936 58 1 0 -5.674201 4.566898 1.512242 59 1 0 -5.127742 5.111173 0.081923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697148 0.0744625 0.0685179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0811422696 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000023 0.000017 0.000055 Rot= 1.000000 -0.000006 -0.000003 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698753 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10268468D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73638140D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039247 0.000163817 -0.000054805 2 6 -0.000482889 -0.000292860 -0.000124179 3 6 -0.000001467 0.000217868 0.000284601 4 6 -0.000204427 -0.000023958 -0.000151415 5 6 0.000675831 0.000272365 0.000349292 6 6 0.000271453 0.000799018 0.000236292 7 1 0.000454210 0.000238156 0.000031318 8 1 0.000279166 0.000071734 -0.000010875 9 1 -0.000023777 -0.000069854 -0.000062236 10 1 0.000040104 -0.000020719 -0.000031613 11 1 -0.000487546 -0.000136959 -0.000031432 12 1 -0.001076745 -0.000404498 -0.000031456 13 6 0.001328363 0.000229333 -0.000040625 14 1 -0.001133647 -0.000356724 0.000112086 15 1 -0.000219520 0.000216720 0.000066950 16 1 -0.000056653 -0.000064917 0.000006391 17 6 -0.000217417 -0.000675906 -0.001173501 18 1 -0.000033957 -0.000022039 -0.000138622 19 1 -0.000087562 0.000131559 -0.000097902 20 1 0.000478150 0.000466728 0.001179783 21 6 -0.000244234 -0.000145854 0.000363958 22 1 0.000143473 -0.000257623 -0.000120799 23 1 0.000205138 0.000114120 -0.000148407 24 1 -0.000159035 0.000088048 -0.000196647 25 6 -0.000004590 0.000015637 0.000056511 26 1 -0.000015725 0.000005714 0.000028703 27 1 0.000046884 0.000065511 0.000040950 28 6 0.000016996 -0.000057642 0.000008772 29 1 0.000003078 0.000021608 -0.000016499 30 1 0.000003090 0.000016811 -0.000003734 31 6 -0.000057115 -0.000110990 -0.000101068 32 1 0.000013815 0.000102280 0.000029712 33 6 -0.000045067 -0.000042483 -0.000044397 34 6 -0.000096605 -0.000534806 -0.000127349 35 1 0.000747021 0.000135630 0.000392645 36 1 -0.000464137 -0.000022155 0.000352890 37 1 -0.000048813 0.000406119 -0.000575988 38 6 0.000002999 0.000070553 0.000011532 39 1 0.000005098 0.000035662 -0.000012398 40 7 -0.000925018 -0.000765015 0.000852105 41 1 0.000502948 -0.000470044 -0.000275142 42 1 0.000001305 -0.000035329 -0.000008277 43 6 0.000031907 -0.000062307 -0.000029807 44 1 0.000001048 0.000030393 0.000021409 45 1 -0.000001140 -0.000009770 0.000010436 46 6 0.000066712 -0.000087711 -0.000049325 47 6 -0.000034143 0.000416305 0.000245825 48 1 0.000397734 0.000067823 -0.000146551 49 1 -0.000040795 -0.000406607 0.000380901 50 1 -0.000342130 0.000002732 -0.000361314 51 6 -0.000060818 -0.000037678 0.000009517 52 1 -0.000016278 0.000021121 0.000020172 53 6 0.000002406 0.000081744 0.000002201 54 1 0.000023402 -0.000001994 -0.000013074 55 1 0.000008167 -0.000035149 -0.000032040 56 17 -0.000049847 -0.000078218 -0.000055498 57 1 0.000360239 0.000037209 0.000200374 58 1 0.000068905 -0.000041745 -0.000831192 59 1 0.000412209 0.000729240 -0.000197163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328363 RMS 0.000326041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 20 Point Number: 273 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15349 NET REACTION COORDINATE UP TO THIS POINT = 43.30920 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.790386 0.665183 0.587654 2 6 0 -2.889910 -0.680109 0.149553 3 6 0 -3.592556 -1.117809 -1.029151 4 6 0 -3.484275 -0.293753 -2.233513 5 6 0 -4.289921 1.016347 -1.890392 6 6 0 -3.777130 1.626667 -0.602445 7 1 0 -1.940290 -0.214745 -0.143693 8 1 0 -2.447639 -0.001187 -2.420895 9 1 0 -3.908298 -0.775544 -3.116456 10 1 0 -4.158271 1.690906 -2.739655 11 1 0 -5.357141 0.782259 -1.834368 12 1 0 -2.757732 1.996595 -0.754595 13 6 0 -3.060784 1.293722 1.773504 14 1 0 -2.026049 1.538662 1.530432 15 1 0 -3.579356 2.223849 2.027440 16 1 0 -3.077788 0.654725 2.658260 17 6 0 -5.211665 0.292315 1.003588 18 1 0 -5.224367 -0.447709 1.807432 19 1 0 -5.703305 1.191899 1.383070 20 1 0 -5.826687 -0.087907 0.187233 21 6 0 -4.518278 -2.259232 -1.025103 22 1 0 -3.926061 -3.120072 -1.381164 23 1 0 -4.893069 -2.520092 -0.036501 24 1 0 -5.329284 -2.135929 -1.746989 25 6 0 -2.653960 -1.699596 1.272913 26 1 0 -3.388818 -1.581627 2.073939 27 1 0 -2.795519 -2.713602 0.888494 28 6 0 -1.237263 -1.601231 1.871734 29 1 0 -1.118947 -0.644955 2.387612 30 1 0 -1.159900 -2.379326 2.641271 31 6 0 0.735863 -0.757211 0.645885 32 1 0 0.575749 0.156430 1.221787 33 6 0 -0.117693 -1.771341 0.870352 34 6 0 -0.029056 -3.120933 0.215128 35 1 0 -0.922623 -3.345106 -0.379848 36 1 0 0.830567 -3.214384 -0.447544 37 1 0 0.044820 -3.910912 0.970315 38 6 0 1.938106 -0.712607 -0.246779 39 1 0 1.830445 0.122445 -0.951512 40 7 0 -5.615583 4.337632 0.525394 41 1 0 -4.393244 2.495252 -0.328596 42 1 0 2.021874 -1.619664 -0.849645 43 6 0 3.232706 -0.489564 0.560867 44 1 0 3.098989 0.378673 1.214405 45 1 0 3.384434 -1.355917 1.217525 46 6 0 4.460610 -0.288735 -0.292708 47 6 0 4.892770 -1.477840 -1.103303 48 1 0 5.883407 -1.361778 -1.541825 49 1 0 4.914355 -2.373979 -0.474414 50 1 0 4.192032 -1.680646 -1.920809 51 6 0 5.090863 0.896555 -0.273440 52 1 0 4.703410 1.675490 0.380304 53 6 0 6.304576 1.279182 -1.041236 54 1 0 6.166648 2.233351 -1.551432 55 1 0 6.609340 0.533543 -1.772250 56 17 0 7.721844 1.528929 0.060724 57 1 0 -6.565990 4.354199 0.170325 58 1 0 -5.675606 4.567128 1.511338 59 1 0 -5.131897 5.114044 0.083469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697763 0.0744658 0.0685228 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1037383697 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000000 0.000059 -0.000004 Rot= 1.000000 -0.000006 0.000005 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699431 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10204613D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73713389D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068876 -0.000011171 0.000092366 2 6 0.000566736 0.000344539 0.000173777 3 6 0.000037084 -0.000236849 -0.000218624 4 6 0.000118883 -0.000019276 -0.000061550 5 6 -0.000496818 -0.000224318 -0.000189809 6 6 -0.000273067 -0.000822743 -0.000296524 7 1 -0.000467860 -0.000244102 -0.000045143 8 1 -0.000179855 -0.000033189 0.000024594 9 1 0.000032819 0.000129630 0.000208918 10 1 0.000005626 0.000052798 0.000000397 11 1 0.000387762 0.000073432 0.000027555 12 1 0.000958730 0.000356744 0.000043206 13 6 -0.001369194 -0.000132413 0.000029523 14 1 0.000953051 0.000293764 -0.000040361 15 1 0.000259193 -0.000372261 -0.000090834 16 1 0.000087310 0.000114741 -0.000076597 17 6 0.000243209 0.000524643 0.001215365 18 1 0.000044208 0.000080260 0.000039047 19 1 0.000058638 -0.000071174 0.000064325 20 1 -0.000460710 -0.000453426 -0.001124113 21 6 0.000226481 0.000334079 -0.000511817 22 1 -0.000036205 0.000055233 0.000003852 23 1 -0.000216929 -0.000118158 0.000229538 24 1 0.000124718 -0.000059984 0.000315991 25 6 -0.000003005 0.000143723 0.000026174 26 1 -0.000005818 -0.000011103 -0.000013339 27 1 -0.000039051 -0.000113229 -0.000052605 28 6 0.000078384 0.000031548 0.000012392 29 1 -0.000007252 -0.000074797 -0.000004483 30 1 0.000025874 0.000023029 -0.000025373 31 6 -0.000072142 0.000079201 0.000043733 32 1 -0.000002583 -0.000077244 -0.000017175 33 6 0.000086425 0.000136437 0.000031007 34 6 0.000372218 0.000142656 -0.000192736 35 1 -0.000189792 -0.000100789 -0.000165566 36 1 -0.000051071 -0.000041068 0.000094963 37 1 -0.000092536 -0.000061539 0.000207583 38 6 0.000005122 0.000065793 -0.000019321 39 1 -0.000001254 -0.000005542 -0.000031041 40 7 0.000435307 0.000667180 -0.000879352 41 1 -0.000431224 0.000489266 0.000231394 42 1 0.000002344 -0.000057897 -0.000018528 43 6 -0.000007767 0.000031627 0.000024895 44 1 -0.000025557 0.000023187 -0.000014386 45 1 -0.000012272 0.000001949 0.000026450 46 6 0.000004801 -0.000008175 0.000037735 47 6 -0.000085960 0.000032888 0.000053374 48 1 0.000052758 0.000112303 0.000008747 49 1 0.000039619 -0.000083623 0.000039796 50 1 -0.000031565 -0.000017526 -0.000098106 51 6 -0.000001359 -0.000001394 0.000027156 52 1 0.000009235 -0.000027549 0.000017018 53 6 -0.000036421 -0.000042536 -0.000014340 54 1 -0.000004967 -0.000037972 -0.000007013 55 1 0.000003769 -0.000005754 0.000030211 56 17 -0.000030207 -0.000073975 -0.000076746 57 1 -0.000056927 -0.000004610 -0.000016854 58 1 -0.000084658 0.000011572 0.000646815 59 1 -0.000377401 -0.000706839 0.000274434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369194 RMS 0.000283497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 20 Point Number: 274 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15112 NET REACTION COORDINATE UP TO THIS POINT = 43.46031 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791334 0.665136 0.588052 2 6 0 -2.889288 -0.679362 0.150157 3 6 0 -3.591463 -1.118048 -1.029148 4 6 0 -3.483392 -0.293943 -2.233381 5 6 0 -4.288754 1.016189 -1.890781 6 6 0 -3.776592 1.626404 -0.602510 7 1 0 -1.941961 -0.214478 -0.145420 8 1 0 -2.447240 -0.001322 -2.421199 9 1 0 -3.908661 -0.775020 -3.114966 10 1 0 -4.156717 1.691278 -2.739770 11 1 0 -5.354934 0.782280 -1.834018 12 1 0 -2.754369 1.998862 -0.750543 13 6 0 -3.062692 1.293282 1.773196 14 1 0 -2.024557 1.539847 1.532681 15 1 0 -3.579150 2.223005 2.026707 16 1 0 -3.078388 0.655622 2.658507 17 6 0 -5.213267 0.292553 1.004128 18 1 0 -5.226008 -0.447753 1.807336 19 1 0 -5.705840 1.191603 1.383044 20 1 0 -5.825164 -0.089281 0.181237 21 6 0 -4.517047 -2.258614 -1.025561 22 1 0 -3.924672 -3.118931 -1.382670 23 1 0 -4.893418 -2.521787 -0.037153 24 1 0 -5.328798 -2.135979 -1.744829 25 6 0 -2.652852 -1.699175 1.272977 26 1 0 -3.387815 -1.581968 2.074035 27 1 0 -2.794518 -2.713427 0.887906 28 6 0 -1.235880 -1.600704 1.871351 29 1 0 -1.117870 -0.644895 2.387629 30 1 0 -1.157428 -2.378766 2.640573 31 6 0 0.735667 -0.755926 0.644475 32 1 0 0.575072 0.157699 1.219856 33 6 0 -0.116826 -1.770402 0.869635 34 6 0 -0.026952 -3.121119 0.216033 35 1 0 -0.912573 -3.342383 -0.391392 36 1 0 0.840991 -3.221425 -0.432563 37 1 0 0.030483 -3.909397 0.973895 38 6 0 1.938279 -0.712448 -0.247831 39 1 0 1.831336 0.121234 -0.954409 40 7 0 -5.618184 4.337380 0.526509 41 1 0 -4.395719 2.495491 -0.327981 42 1 0 2.022905 -1.620911 -0.849031 43 6 0 3.231425 -0.487689 0.561322 44 1 0 3.096392 0.382216 1.212419 45 1 0 3.381902 -1.352553 1.220313 46 6 0 4.460088 -0.288851 -0.291092 47 6 0 4.890980 -1.477225 -1.103642 48 1 0 5.897493 -1.374515 -1.510656 49 1 0 4.876055 -2.382349 -0.485643 50 1 0 4.210466 -1.654509 -1.945471 51 6 0 5.091155 0.895903 -0.272173 52 1 0 4.704653 1.675390 0.381366 53 6 0 6.304648 1.276135 -1.041245 54 1 0 6.166993 2.228425 -1.554918 55 1 0 6.608955 0.527826 -1.769684 56 17 0 7.721811 1.528494 0.059905 57 1 0 -6.568834 4.352053 0.172538 58 1 0 -5.677708 4.565723 1.514184 59 1 0 -5.135019 5.111192 0.083257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3698989 0.0744674 0.0685282 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1565792023 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000009 -0.000030 0.000023 Rot= 1.000000 -0.000007 0.000008 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699468 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10086446D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73589048D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070933 -0.000043593 -0.000066536 2 6 -0.000558103 -0.000312237 -0.000159398 3 6 -0.000051135 0.000259302 0.000205779 4 6 0.000119190 0.000129233 0.000289799 5 6 0.000384066 0.000172343 0.000003850 6 6 0.000251188 0.000846578 0.000275611 7 1 0.000432460 0.000245088 0.000043707 8 1 0.000046264 -0.000015172 -0.000051693 9 1 -0.000067677 -0.000175443 -0.000342258 10 1 -0.000037234 -0.000078992 0.000046474 11 1 -0.000247415 -0.000017583 -0.000022036 12 1 -0.000866140 -0.000321076 -0.000029377 13 6 0.001387684 0.000131625 -0.000034467 14 1 -0.000907539 -0.000255718 0.000067469 15 1 -0.000333683 0.000388977 0.000128655 16 1 -0.000102411 -0.000128164 0.000079572 17 6 -0.000314391 -0.000424647 -0.001291138 18 1 -0.000043468 -0.000112090 0.000042568 19 1 -0.000022841 0.000010771 -0.000074178 20 1 0.000439421 0.000401761 0.001083907 21 6 0.000138391 -0.000446968 0.000636005 22 1 -0.000075154 0.000000159 -0.000007739 23 1 0.000271864 0.000107928 -0.000180000 24 1 -0.000316484 0.000143711 -0.000459105 25 6 0.000041768 -0.000163792 -0.000033138 26 1 0.000016956 0.000020680 -0.000001837 27 1 0.000046341 0.000147367 0.000043099 28 6 -0.000089392 -0.000010763 -0.000073502 29 1 0.000020091 0.000106095 0.000026506 30 1 -0.000036623 -0.000071175 0.000035298 31 6 0.000133022 0.000034717 -0.000184671 32 1 0.000013955 0.000059340 0.000012887 33 6 -0.000076864 -0.000159163 -0.000068062 34 6 -0.000213842 0.000329711 0.000521320 35 1 -0.000375324 0.000054471 -0.000271013 36 1 0.000613989 -0.000021790 -0.000423582 37 1 0.000011284 -0.000298011 0.000316227 38 6 -0.000036977 -0.000044562 -0.000065294 39 1 -0.000017711 -0.000038893 0.000015352 40 7 -0.000260042 -0.000464418 0.000913491 41 1 0.000435694 -0.000481878 -0.000173364 42 1 0.000001943 0.000099500 0.000066955 43 6 -0.000047366 0.000054242 0.000033001 44 1 0.000008738 0.000001521 -0.000000844 45 1 0.000013020 0.000027490 -0.000001989 46 6 -0.000078209 0.000041136 0.000120958 47 6 0.000003870 -0.000484003 -0.000254633 48 1 -0.000516082 -0.000090299 0.000143928 49 1 0.000079008 0.000551700 -0.000469615 50 1 0.000438530 -0.000009529 0.000501666 51 6 0.000029703 0.000001361 0.000029462 52 1 0.000016579 0.000017927 0.000011843 53 6 0.000006223 -0.000116031 0.000005158 54 1 -0.000010362 0.000011788 0.000004247 55 1 0.000003664 -0.000013486 -0.000018973 56 17 0.000045587 -0.000015471 -0.000049789 57 1 -0.000138239 0.000058443 -0.000086600 58 1 0.000107483 -0.000077756 -0.000690909 59 1 0.000211801 0.000437739 -0.000119051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387684 RMS 0.000303718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 20 Point Number: 275 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15414 NET REACTION COORDINATE UP TO THIS POINT = 43.61446 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.790971 0.664811 0.587839 2 6 0 -2.889225 -0.679174 0.149483 3 6 0 -3.591283 -1.117237 -1.029364 4 6 0 -3.482585 -0.293043 -2.233414 5 6 0 -4.288785 1.016798 -1.890931 6 6 0 -3.777261 1.627043 -0.602020 7 1 0 -1.940373 -0.213039 -0.143794 8 1 0 -2.446304 -0.000503 -2.420830 9 1 0 -3.905963 -0.774809 -3.117116 10 1 0 -4.156984 1.691625 -2.739779 11 1 0 -5.355542 0.782462 -1.835258 12 1 0 -2.757599 1.998449 -0.752546 13 6 0 -3.062723 1.293883 1.774516 14 1 0 -2.027640 1.540493 1.532297 15 1 0 -3.583043 2.223325 2.028806 16 1 0 -3.079394 0.654126 2.658821 17 6 0 -5.212588 0.291332 1.002655 18 1 0 -5.225451 -0.448227 1.807211 19 1 0 -5.705056 1.190661 1.381247 20 1 0 -5.826503 -0.090048 0.185519 21 6 0 -4.516185 -2.259051 -1.024872 22 1 0 -3.924346 -3.119712 -1.380506 23 1 0 -4.890719 -2.519688 -0.036132 24 1 0 -5.327486 -2.136376 -1.747060 25 6 0 -2.652157 -1.700026 1.271247 26 1 0 -3.388079 -1.585297 2.071790 27 1 0 -2.790129 -2.713635 0.884467 28 6 0 -1.236311 -1.599099 1.870924 29 1 0 -1.119063 -0.642182 2.385733 30 1 0 -1.158088 -2.376290 2.641259 31 6 0 0.735254 -0.755355 0.642680 32 1 0 0.574180 0.159970 1.215671 33 6 0 -0.116466 -1.770120 0.870360 34 6 0 -0.026856 -3.122000 0.219100 35 1 0 -0.895539 -3.327205 -0.419245 36 1 0 0.861421 -3.237072 -0.401433 37 1 0 -0.008267 -3.911635 0.978499 38 6 0 1.938313 -0.714022 -0.248457 39 1 0 1.831092 0.116165 -0.959060 40 7 0 -5.620554 4.335497 0.527923 41 1 0 -4.394905 2.494572 -0.327420 42 1 0 2.024947 -1.624788 -0.845379 43 6 0 3.229704 -0.484493 0.561794 44 1 0 3.093090 0.388443 1.208676 45 1 0 3.379907 -1.346143 1.225107 46 6 0 4.458801 -0.288092 -0.290090 47 6 0 4.888997 -1.475256 -1.104968 48 1 0 5.896763 -1.373043 -1.505188 49 1 0 4.869557 -2.382016 -0.492580 50 1 0 4.214929 -1.647547 -1.951047 51 6 0 5.092562 0.895202 -0.270373 52 1 0 4.709265 1.675296 0.384605 53 6 0 6.305849 1.272626 -1.041090 54 1 0 6.168068 2.223133 -1.558048 55 1 0 6.609838 0.521816 -1.767162 56 17 0 7.722878 1.528288 0.059057 57 1 0 -6.571816 4.353807 0.173412 58 1 0 -5.678548 4.565018 1.514103 59 1 0 -5.136130 5.109973 0.084736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700273 0.0744612 0.0685271 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2612482967 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 0.000013 -0.000006 Rot= 1.000000 0.000012 0.000009 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700186 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10157707D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73550292D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001826 0.000144403 0.000070474 2 6 0.000395938 0.000205648 0.000167978 3 6 0.000110477 -0.000179448 -0.000192840 4 6 -0.000211807 -0.000171081 -0.000447196 5 6 -0.000201939 -0.000116057 0.000116701 6 6 -0.000187898 -0.000716261 -0.000242974 7 1 -0.000276293 -0.000150625 -0.000050968 8 1 0.000042490 0.000043807 0.000067816 9 1 0.000068059 0.000198479 0.000412672 10 1 0.000040950 0.000089238 -0.000069243 11 1 0.000127523 0.000011397 0.000016062 12 1 0.000625152 0.000221522 0.000034119 13 6 -0.001226575 -0.000033172 0.000002948 14 1 0.000614450 0.000220196 0.000011855 15 1 0.000379482 -0.000552451 -0.000142459 16 1 0.000090641 0.000153076 -0.000096570 17 6 0.000286770 0.000262694 0.001098725 18 1 0.000045539 0.000134254 -0.000084052 19 1 0.000011959 0.000012037 0.000055535 20 1 -0.000356481 -0.000357121 -0.000909337 21 6 -0.000179222 0.000485995 -0.000666438 22 1 0.000154338 -0.000151648 -0.000092670 23 1 -0.000238145 -0.000105024 0.000234810 24 1 0.000268446 -0.000075658 0.000475717 25 6 -0.000020580 0.000204422 0.000085172 26 1 -0.000029836 -0.000027143 -0.000025896 27 1 -0.000050167 -0.000148794 -0.000036340 28 6 0.000083005 0.000061366 0.000046564 29 1 -0.000029889 -0.000023058 -0.000014584 30 1 0.000002528 0.000047202 -0.000002657 31 6 -0.000108635 -0.000025187 0.000078453 32 1 -0.000010507 -0.000089528 -0.000046761 33 6 0.000093845 0.000028605 -0.000012947 34 6 0.000089476 -0.000133850 0.000004727 35 1 -0.000006871 0.000028751 0.000035470 36 1 -0.000161884 0.000119369 0.000179357 37 1 0.000033444 0.000020288 -0.000141215 38 6 0.000022489 -0.000005739 -0.000012606 39 1 0.000003812 -0.000007473 0.000021706 40 7 -0.000280887 0.000266618 -0.000873722 41 1 -0.000340076 0.000416708 0.000108188 42 1 -0.000018736 -0.000062762 -0.000055621 43 6 0.000003627 0.000090207 0.000031704 44 1 0.000015984 -0.000070092 -0.000019134 45 1 0.000016033 0.000002368 -0.000046063 46 6 0.000005190 0.000132123 0.000044264 47 6 -0.000076897 0.000300833 0.000104722 48 1 0.000381714 -0.000054439 -0.000212743 49 1 -0.000051231 -0.000291460 0.000283326 50 1 -0.000308538 -0.000057624 -0.000157699 51 6 0.000011620 0.000052236 0.000070257 52 1 0.000000258 -0.000058464 -0.000110212 53 6 0.000020690 -0.000073120 0.000019002 54 1 0.000007706 0.000034184 0.000013798 55 1 -0.000008927 0.000047145 0.000004578 56 17 0.000116830 0.000004384 -0.000033149 57 1 0.000451041 -0.000043024 0.000272494 58 1 -0.000124882 0.000041154 0.000485767 59 1 -0.000116429 -0.000300405 0.000141133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226575 RMS 0.000249292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 20 Point Number: 276 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15223 NET REACTION COORDINATE UP TO THIS POINT = 43.76669 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791457 0.664974 0.588038 2 6 0 -2.888799 -0.678872 0.149403 3 6 0 -3.590330 -1.117136 -1.030384 4 6 0 -3.482782 -0.292577 -2.234259 5 6 0 -4.288678 1.017053 -1.890429 6 6 0 -3.777108 1.626799 -0.601941 7 1 0 -1.941008 -0.213162 -0.145042 8 1 0 -2.446499 0.000916 -2.421546 9 1 0 -3.908125 -0.773111 -3.115715 10 1 0 -4.156806 1.692699 -2.739038 11 1 0 -5.354970 0.782778 -1.834143 12 1 0 -2.755493 1.999567 -0.750014 13 6 0 -3.064129 1.292895 1.773864 14 1 0 -2.026679 1.541596 1.533717 15 1 0 -3.581929 2.220977 2.028598 16 1 0 -3.078789 0.654278 2.658591 17 6 0 -5.213111 0.291176 1.003442 18 1 0 -5.225274 -0.447835 1.807644 19 1 0 -5.707065 1.190259 1.380788 20 1 0 -5.824125 -0.092687 0.181150 21 6 0 -4.515062 -2.258583 -1.027001 22 1 0 -3.921130 -3.118940 -1.382799 23 1 0 -4.891672 -2.521309 -0.038477 24 1 0 -5.326311 -2.137169 -1.746615 25 6 0 -2.652016 -1.699661 1.271311 26 1 0 -3.389841 -1.587026 2.070252 27 1 0 -2.787993 -2.713896 0.883672 28 6 0 -1.236738 -1.597004 1.872264 29 1 0 -1.120551 -0.638517 2.384445 30 1 0 -1.159086 -2.371987 2.644874 31 6 0 0.735636 -0.756094 0.643763 32 1 0 0.574356 0.159912 1.215190 33 6 0 -0.116254 -1.770412 0.872713 34 6 0 -0.028205 -3.121525 0.219861 35 1 0 -0.879984 -3.308374 -0.447621 36 1 0 0.878105 -3.246599 -0.372226 37 1 0 -0.045745 -3.915452 0.975059 38 6 0 1.938314 -0.715932 -0.248272 39 1 0 1.829775 0.112273 -0.960880 40 7 0 -5.623050 4.334339 0.528618 41 1 0 -4.396619 2.495502 -0.327667 42 1 0 2.024292 -1.628150 -0.843382 43 6 0 3.230068 -0.483383 0.560756 44 1 0 3.092417 0.389786 1.206589 45 1 0 3.381745 -1.343856 1.225021 46 6 0 4.459180 -0.286909 -0.291172 47 6 0 4.886854 -1.476257 -1.104457 48 1 0 5.887240 -1.371952 -1.524204 49 1 0 4.883124 -2.378530 -0.484275 50 1 0 4.198114 -1.660612 -1.936336 51 6 0 5.093435 0.895968 -0.271473 52 1 0 4.709138 1.676291 0.381952 53 6 0 6.307135 1.273146 -1.041298 54 1 0 6.169866 2.224205 -1.557449 55 1 0 6.610956 0.522702 -1.767742 56 17 0 7.724560 1.527899 0.058937 57 1 0 -6.573240 4.349042 0.175036 58 1 0 -5.683035 4.561982 1.516369 59 1 0 -5.139179 5.109065 0.086539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700707 0.0744437 0.0685174 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2215568696 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000123 -0.000024 -0.000008 Rot= 1.000000 -0.000001 0.000003 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700105 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10013641D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73586379D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012946 -0.000119662 -0.000075764 2 6 -0.000298005 -0.000147149 -0.000175675 3 6 -0.000126342 0.000132299 0.000176010 4 6 0.000339020 0.000308205 0.000548839 5 6 0.000202835 0.000131808 -0.000151418 6 6 0.000136483 0.000737985 0.000236186 7 1 0.000191233 0.000124894 0.000045923 8 1 -0.000129505 -0.000071971 -0.000084525 9 1 -0.000098420 -0.000255197 -0.000519095 10 1 -0.000039641 -0.000081510 0.000058392 11 1 -0.000142096 -0.000017532 -0.000016809 12 1 -0.000582577 -0.000215909 -0.000025944 13 6 0.001445669 -0.000122286 0.000030369 14 1 -0.000742268 -0.000228653 0.000046429 15 1 -0.000495705 0.000661539 0.000166710 16 1 -0.000099549 -0.000127732 0.000022573 17 6 -0.000361270 -0.000282775 -0.001181931 18 1 -0.000057203 -0.000175705 0.000121547 19 1 0.000003138 -0.000047571 -0.000088046 20 1 0.000372527 0.000374262 0.000947306 21 6 0.000448122 -0.000591570 0.000732227 22 1 -0.000238007 0.000208214 0.000067148 23 1 0.000282576 0.000096926 -0.000230065 24 1 -0.000428904 0.000146533 -0.000587088 25 6 0.000065023 -0.000262350 -0.000252564 26 1 0.000003341 0.000065432 0.000071173 27 1 0.000034744 0.000184786 0.000056865 28 6 -0.000044425 0.000087709 0.000035844 29 1 0.000026665 -0.000066273 -0.000017360 30 1 0.000023447 0.000032040 -0.000037663 31 6 -0.000009677 -0.000060598 0.000016738 32 1 0.000015899 0.000024160 0.000039270 33 6 0.000031819 0.000203034 0.000183034 34 6 -0.000175233 -0.000228033 -0.000159248 35 1 0.000406481 -0.000069943 0.000254050 36 1 -0.000342788 -0.000020933 0.000060307 37 1 0.000013067 0.000229372 -0.000237886 38 6 -0.000037487 -0.000139447 0.000046202 39 1 -0.000003305 0.000040389 -0.000004038 40 7 0.000433745 -0.000139321 0.000973624 41 1 0.000376542 -0.000441186 -0.000092258 42 1 0.000017581 0.000043091 0.000026821 43 6 -0.000043265 -0.000001655 -0.000080290 44 1 0.000002672 0.000103138 0.000077008 45 1 0.000004276 -0.000071419 0.000034729 46 6 0.000019057 -0.000204545 -0.000130055 47 6 0.000053694 0.000077247 0.000039965 48 1 -0.000115124 0.000097274 0.000087896 49 1 0.000061991 -0.000080254 0.000140953 50 1 -0.000089589 0.000005475 -0.000148508 51 6 0.000065554 -0.000065603 -0.000105150 52 1 -0.000053850 0.000127921 0.000115168 53 6 0.000114521 0.000017787 -0.000048363 54 1 0.000021191 -0.000002212 0.000000199 55 1 0.000008043 0.000018363 -0.000003367 56 17 0.000028747 -0.000037687 -0.000047688 57 1 -0.000560555 0.000114211 -0.000362778 58 1 0.000142112 -0.000102771 -0.000602998 59 1 -0.000089969 0.000085355 0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445669 RMS 0.000281052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 20 Point Number: 277 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15378 NET REACTION COORDINATE UP TO THIS POINT = 43.92046 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791647 0.664725 0.587342 2 6 0 -2.888773 -0.678319 0.148857 3 6 0 -3.589782 -1.116435 -1.030657 4 6 0 -3.481356 -0.291392 -2.234163 5 6 0 -4.288684 1.017719 -1.891467 6 6 0 -3.778107 1.627665 -0.601983 7 1 0 -1.940639 -0.211622 -0.144377 8 1 0 -2.445507 0.002154 -2.421287 9 1 0 -3.903994 -0.773133 -3.118429 10 1 0 -4.156912 1.693218 -2.739915 11 1 0 -5.355217 0.782803 -1.836152 12 1 0 -2.758073 2.000566 -0.751082 13 6 0 -3.064779 1.293585 1.774658 14 1 0 -2.030083 1.543548 1.533257 15 1 0 -3.587626 2.221413 2.030101 16 1 0 -3.079781 0.652966 2.658161 17 6 0 -5.213428 0.289962 1.001122 18 1 0 -5.226426 -0.449147 1.806175 19 1 0 -5.707483 1.188877 1.378597 20 1 0 -5.825548 -0.092757 0.182526 21 6 0 -4.513686 -2.258829 -1.027372 22 1 0 -3.920722 -3.118508 -1.382602 23 1 0 -4.889466 -2.520571 -0.039274 24 1 0 -5.324212 -2.136927 -1.750447 25 6 0 -2.651802 -1.699584 1.270207 26 1 0 -3.389986 -1.587035 2.069090 27 1 0 -2.786559 -2.713338 0.882338 28 6 0 -1.237370 -1.595930 1.872676 29 1 0 -1.121752 -0.637561 2.384799 30 1 0 -1.159795 -2.370581 2.645420 31 6 0 0.736638 -0.755798 0.647027 32 1 0 0.576664 0.159249 1.220285 33 6 0 -0.116494 -1.769203 0.874060 34 6 0 -0.030222 -3.119769 0.219040 35 1 0 -0.879570 -3.305209 -0.449825 36 1 0 0.875695 -3.245839 -0.371959 37 1 0 -0.050121 -3.914462 0.971901 38 6 0 1.938513 -0.715609 -0.245801 39 1 0 1.829421 0.113034 -0.957929 40 7 0 -5.626702 4.331970 0.530993 41 1 0 -4.397432 2.494314 -0.326748 42 1 0 2.023451 -1.627480 -0.841251 43 6 0 3.231465 -0.483699 0.561346 44 1 0 3.095528 0.389411 1.208103 45 1 0 3.383928 -1.344799 1.224857 46 6 0 4.459743 -0.287426 -0.292496 47 6 0 4.887642 -1.478680 -1.101862 48 1 0 5.872516 -1.360072 -1.552355 49 1 0 4.920370 -2.371616 -0.468232 50 1 0 4.178160 -1.688485 -1.910456 51 6 0 5.093785 0.895898 -0.274371 52 1 0 4.708793 1.676877 0.378553 53 6 0 6.308237 1.274274 -1.043016 54 1 0 6.171539 2.226607 -1.556950 55 1 0 6.612802 0.525739 -1.770923 56 17 0 7.725049 1.526869 0.058356 57 1 0 -6.576874 4.350195 0.173091 58 1 0 -5.688304 4.558436 1.517821 59 1 0 -5.141966 5.107702 0.091427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3701744 0.0744261 0.0685083 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1965157745 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000071 0.000029 0.000036 Rot= 1.000000 0.000005 0.000004 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700860 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10002518D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73592284D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042906 0.000087744 0.000076895 2 6 0.000190053 0.000047081 0.000078192 3 6 0.000038428 -0.000068466 -0.000140926 4 6 -0.000347935 -0.000244740 -0.000570470 5 6 -0.000046506 -0.000028911 0.000121393 6 6 -0.000030399 -0.000423749 -0.000142013 7 1 -0.000019385 -0.000032075 -0.000016444 8 1 0.000168086 0.000073103 0.000070866 9 1 0.000094449 0.000242095 0.000498281 10 1 0.000028425 0.000031552 -0.000027397 11 1 0.000067018 -0.000012583 0.000004832 12 1 0.000203055 0.000083941 0.000011983 13 6 -0.001128038 0.000235190 0.000038210 14 1 0.000480264 0.000158236 -0.000015734 15 1 0.000428876 -0.000583657 -0.000139078 16 1 0.000051609 0.000076827 -0.000022320 17 6 0.000208150 0.000104868 0.000773444 18 1 0.000042732 0.000138766 -0.000152212 19 1 0.000019204 0.000022969 0.000022363 20 1 -0.000230031 -0.000233706 -0.000558750 21 6 -0.000335186 0.000475323 -0.000567870 22 1 0.000254298 -0.000321184 -0.000142166 23 1 -0.000158672 -0.000056229 0.000197663 24 1 0.000236382 -0.000047854 0.000435342 25 6 -0.000052768 0.000170230 0.000170158 26 1 0.000021120 -0.000033607 -0.000045970 27 1 -0.000029442 -0.000096998 -0.000033246 28 6 -0.000022425 0.000002149 -0.000005537 29 1 0.000001708 0.000057646 0.000025122 30 1 -0.000016427 -0.000059429 0.000026893 31 6 0.000098489 0.000053768 0.000000862 32 1 0.000009798 0.000060655 0.000023131 33 6 -0.000079363 -0.000141033 -0.000003142 34 6 0.000089102 0.000340524 0.000054750 35 1 -0.000337889 -0.000029631 -0.000178451 36 1 0.000208950 -0.000013092 -0.000153652 37 1 0.000032827 -0.000186196 0.000292432 38 6 0.000013127 0.000052521 0.000032272 39 1 -0.000009144 -0.000000028 0.000000905 40 7 -0.000637024 -0.000033819 -0.000683754 41 1 -0.000153675 0.000257742 0.000020331 42 1 -0.000012783 -0.000028140 -0.000018156 43 6 0.000104974 0.000051515 0.000022976 44 1 -0.000011825 -0.000054894 -0.000042134 45 1 -0.000003674 0.000020897 0.000011525 46 6 0.000005164 0.000098469 0.000012374 47 6 -0.000141027 -0.000100329 0.000040802 48 1 0.000070396 0.000010418 0.000003453 49 1 0.000018080 0.000064717 -0.000122904 50 1 0.000160394 0.000010468 0.000084197 51 6 -0.000066525 -0.000002019 0.000003413 52 1 0.000020298 -0.000084878 -0.000026042 53 6 -0.000048095 0.000051439 -0.000005127 54 1 -0.000018593 -0.000020949 -0.000012786 55 1 0.000003277 -0.000067017 -0.000037809 56 17 0.000044178 -0.000068793 0.000000762 57 1 0.000573317 -0.000067283 0.000364023 58 1 -0.000115882 0.000045244 0.000322027 59 1 0.000109391 0.000015193 0.000022220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128038 RMS 0.000211943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt278 Step number 1 out of a maximum of 20 Point Number: 278 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15278 NET REACTION COORDINATE UP TO THIS POINT = 44.07325 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793601 0.665039 0.587798 2 6 0 -2.888710 -0.677489 0.149042 3 6 0 -3.588292 -1.115985 -1.031930 4 6 0 -3.480322 -0.290276 -2.235052 5 6 0 -4.288517 1.017895 -1.890959 6 6 0 -3.779023 1.627463 -0.601614 7 1 0 -1.940460 -0.210394 -0.143145 8 1 0 -2.443983 0.004848 -2.420660 9 1 0 -3.904079 -0.770581 -3.117111 10 1 0 -4.157056 1.694075 -2.739048 11 1 0 -5.354605 0.781581 -1.835958 12 1 0 -2.758198 2.000716 -0.749252 13 6 0 -3.068495 1.293650 1.775113 14 1 0 -2.031138 1.543731 1.536083 15 1 0 -3.587751 2.220905 2.029655 16 1 0 -3.083746 0.654438 2.659554 17 6 0 -5.215218 0.289096 1.001267 18 1 0 -5.227650 -0.451251 1.804121 19 1 0 -5.709953 1.187265 1.379324 20 1 0 -5.825556 -0.093778 0.178663 21 6 0 -4.511495 -2.258916 -1.030883 22 1 0 -3.915389 -3.118434 -1.386023 23 1 0 -4.889153 -2.522438 -0.043165 24 1 0 -5.321588 -2.138207 -1.751992 25 6 0 -2.652669 -1.698187 1.271249 26 1 0 -3.390544 -1.584805 2.070046 27 1 0 -2.789192 -2.712271 0.884002 28 6 0 -1.237772 -1.596005 1.873446 29 1 0 -1.121878 -0.638302 2.387033 30 1 0 -1.160610 -2.372077 2.644996 31 6 0 0.737045 -0.754686 0.648594 32 1 0 0.577864 0.159996 1.223105 33 6 0 -0.116879 -1.768030 0.874295 34 6 0 -0.029900 -3.118640 0.220048 35 1 0 -0.896134 -3.318958 -0.422027 36 1 0 0.859723 -3.235042 -0.396523 37 1 0 -0.017029 -3.910269 0.976443 38 6 0 1.938700 -0.713934 -0.244755 39 1 0 1.829813 0.116384 -0.954945 40 7 0 -5.628854 4.331102 0.531343 41 1 0 -4.398748 2.495561 -0.327827 42 1 0 2.021995 -1.624872 -0.842020 43 6 0 3.232900 -0.484847 0.561444 44 1 0 3.098101 0.387351 1.209404 45 1 0 3.384992 -1.346878 1.223838 46 6 0 4.460519 -0.287975 -0.293175 47 6 0 4.890985 -1.479097 -1.100887 48 1 0 5.866395 -1.349545 -1.569528 49 1 0 4.948400 -2.366780 -0.461116 50 1 0 4.171204 -1.705850 -1.895727 51 6 0 5.093648 0.895721 -0.275360 52 1 0 4.708386 1.676033 0.377989 53 6 0 6.308137 1.274385 -1.043997 54 1 0 6.171889 2.226988 -1.557494 55 1 0 6.612309 0.525904 -1.772421 56 17 0 7.725353 1.525241 0.057469 57 1 0 -6.577220 4.345552 0.172993 58 1 0 -5.694516 4.554963 1.519567 59 1 0 -5.144392 5.109210 0.094991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3702460 0.0744043 0.0684976 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0799014564 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 0.000001 0.000104 Rot= 1.000000 -0.000003 -0.000004 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700721 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10291594D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73656688D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072388 -0.000073715 -0.000059672 2 6 -0.000144193 -0.000042976 -0.000022804 3 6 -0.000053375 0.000149432 0.000136023 4 6 0.000504468 0.000369284 0.000727549 5 6 0.000010293 -0.000002009 -0.000120707 6 6 -0.000000788 0.000447866 0.000105774 7 1 -0.000064269 0.000020638 0.000012744 8 1 -0.000264671 -0.000113935 -0.000088249 9 1 -0.000123643 -0.000309782 -0.000657110 10 1 -0.000021266 -0.000011659 0.000011810 11 1 -0.000044415 0.000031163 -0.000011904 12 1 -0.000183623 -0.000082356 0.000006239 13 6 0.001377698 -0.000335983 -0.000076785 14 1 -0.000723328 -0.000242516 0.000081129 15 1 -0.000524772 0.000681454 0.000142846 16 1 -0.000051899 -0.000073973 -0.000041302 17 6 -0.000214230 -0.000179566 -0.000997663 18 1 -0.000031629 -0.000169678 0.000202746 19 1 -0.000060726 0.000014961 -0.000005805 20 1 0.000268585 0.000259270 0.000636413 21 6 0.000663461 -0.000573906 0.000609111 22 1 -0.000343910 0.000362941 0.000122721 23 1 0.000203803 0.000047717 -0.000139580 24 1 -0.000404481 0.000131324 -0.000542038 25 6 0.000055252 -0.000130346 -0.000128650 26 1 -0.000020768 0.000046430 0.000039712 27 1 0.000021173 0.000091127 0.000048271 28 6 -0.000040130 0.000010751 0.000005607 29 1 0.000007627 -0.000016110 -0.000005042 30 1 0.000001655 0.000019363 -0.000012569 31 6 -0.000024262 0.000040052 0.000062011 32 1 -0.000015437 -0.000078791 -0.000053824 33 6 0.000059100 0.000073339 -0.000035136 34 6 -0.000076394 0.000242723 0.000274209 35 1 -0.000349578 -0.000017803 -0.000228269 36 1 0.000386295 0.000041374 -0.000221444 37 1 0.000024338 -0.000260873 0.000245657 38 6 -0.000026923 -0.000011755 0.000002848 39 1 0.000005592 -0.000010528 -0.000013514 40 7 0.000617596 0.000153330 0.000836121 41 1 0.000163576 -0.000255057 -0.000001473 42 1 0.000010867 0.000050399 0.000017950 43 6 -0.000028013 -0.000077533 0.000016769 44 1 0.000010155 0.000028436 0.000024902 45 1 0.000007315 0.000004260 -0.000025436 46 6 -0.000028484 -0.000010035 0.000024942 47 6 0.000179310 -0.000278385 -0.000092794 48 1 -0.000196888 -0.000096582 0.000129476 49 1 -0.000082781 0.000200322 -0.000193201 50 1 0.000168316 0.000053950 0.000162449 51 6 0.000071378 0.000062381 -0.000072631 52 1 0.000009425 0.000024582 -0.000020220 53 6 -0.000023146 -0.000034393 -0.000037034 54 1 -0.000013087 0.000006608 0.000018250 55 1 -0.000018288 0.000079656 0.000059122 56 17 -0.000004904 -0.000061259 -0.000038791 57 1 -0.000607402 0.000106730 -0.000390582 58 1 0.000140684 -0.000115992 -0.000546332 59 1 -0.000228646 -0.000184366 0.000117155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377698 RMS 0.000262333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 20 Point Number: 279 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15602 NET REACTION COORDINATE UP TO THIS POINT = 44.22927 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793596 0.665163 0.587021 2 6 0 -2.889108 -0.676773 0.149637 3 6 0 -3.587904 -1.115056 -1.031255 4 6 0 -3.478561 -0.289337 -2.234149 5 6 0 -4.288226 1.018470 -1.892136 6 6 0 -3.779797 1.628665 -0.601914 7 1 0 -1.941489 -0.209483 -0.142843 8 1 0 -2.443079 0.005566 -2.419778 9 1 0 -3.898808 -0.771327 -3.119863 10 1 0 -4.156385 1.694502 -2.740230 11 1 0 -5.354341 0.782215 -1.837907 12 1 0 -2.759801 2.003369 -0.749319 13 6 0 -3.068102 1.294225 1.774869 14 1 0 -2.033055 1.543025 1.534543 15 1 0 -3.590874 2.222826 2.028463 16 1 0 -3.084383 0.654568 2.659023 17 6 0 -5.215344 0.289046 0.999363 18 1 0 -5.228416 -0.450883 1.803720 19 1 0 -5.710868 1.187176 1.377466 20 1 0 -5.826384 -0.093418 0.179541 21 6 0 -4.510578 -2.258312 -1.030238 22 1 0 -3.916643 -3.116867 -1.385821 23 1 0 -4.887660 -2.521595 -0.042923 24 1 0 -5.320446 -2.136583 -1.754132 25 6 0 -2.653002 -1.697232 1.271882 26 1 0 -3.389647 -1.581480 2.071639 27 1 0 -2.791706 -2.711306 0.886262 28 6 0 -1.237654 -1.596258 1.873015 29 1 0 -1.121033 -0.639302 2.387817 30 1 0 -1.160479 -2.373202 2.643681 31 6 0 0.736636 -0.753902 0.647548 32 1 0 0.576330 0.160643 1.221609 33 6 0 -0.116923 -1.767571 0.873322 34 6 0 -0.028276 -3.119158 0.221772 35 1 0 -0.914340 -3.337744 -0.389033 36 1 0 0.842855 -3.222431 -0.424995 37 1 0 0.024557 -3.907342 0.982174 38 6 0 1.938885 -0.712619 -0.245201 39 1 0 1.831144 0.118698 -0.954460 40 7 0 -5.632980 4.328618 0.533227 41 1 0 -4.400997 2.494345 -0.326589 42 1 0 2.022611 -1.622733 -0.843521 43 6 0 3.233075 -0.485496 0.561599 44 1 0 3.099138 0.386170 1.210553 45 1 0 3.384516 -1.348436 1.222825 46 6 0 4.461076 -0.288687 -0.292701 47 6 0 4.892921 -1.479948 -1.100263 48 1 0 5.874623 -1.356073 -1.554893 49 1 0 4.935107 -2.370345 -0.465393 50 1 0 4.183000 -1.697508 -1.904887 51 6 0 5.093425 0.895530 -0.275840 52 1 0 4.707522 1.676194 0.376601 53 6 0 6.307641 1.274501 -1.044263 54 1 0 6.171144 2.227668 -1.556578 55 1 0 6.611595 0.526977 -1.773391 56 17 0 7.725260 1.524003 0.057208 57 1 0 -6.581840 4.345584 0.171501 58 1 0 -5.698698 4.552937 1.520094 59 1 0 -5.147731 5.105582 0.096960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3703912 0.0743965 0.0684943 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0863983854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000028 0.000039 0.000012 Rot= 1.000000 0.000007 0.000000 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700877 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10267335D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73663252D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041938 0.000127490 0.000069952 2 6 -0.000021403 -0.000050629 -0.000015278 3 6 0.000059814 -0.000139174 -0.000043380 4 6 -0.000516264 -0.000354121 -0.000818107 5 6 0.000126360 0.000058855 0.000090078 6 6 0.000002358 -0.000235328 -0.000048443 7 1 0.000205761 0.000075847 -0.000001846 8 1 0.000326341 0.000131749 0.000097628 9 1 0.000121907 0.000324741 0.000723435 10 1 0.000016526 -0.000002685 -0.000004356 11 1 -0.000036172 -0.000043525 -0.000002481 12 1 -0.000015807 -0.000007133 0.000000882 13 6 -0.001228951 0.000402153 0.000109343 14 1 0.000582763 0.000231591 -0.000028883 15 1 0.000511879 -0.000686630 -0.000114046 16 1 0.000016372 0.000058295 -0.000021972 17 6 0.000022018 0.000130771 0.000732589 18 1 0.000032875 0.000145525 -0.000186085 19 1 0.000120881 -0.000080820 -0.000049534 20 1 -0.000170986 -0.000196865 -0.000427230 21 6 -0.000544733 0.000492538 -0.000470410 22 1 0.000346081 -0.000427983 -0.000180182 23 1 -0.000110920 -0.000026585 0.000139923 24 1 0.000254065 -0.000026843 0.000433701 25 6 -0.000061167 0.000145107 0.000138605 26 1 0.000011992 -0.000024809 -0.000018576 27 1 -0.000019375 -0.000025862 -0.000039742 28 6 0.000089263 -0.000019694 0.000010876 29 1 -0.000002625 0.000006783 -0.000015711 30 1 0.000009175 0.000011888 0.000002876 31 6 -0.000030152 -0.000059367 -0.000093423 32 1 0.000007698 0.000039324 0.000002607 33 6 -0.000008158 0.000018254 0.000006598 34 6 -0.000077312 -0.000443222 -0.000092592 35 1 0.000584235 0.000092346 0.000298381 36 1 -0.000363751 -0.000004693 0.000261094 37 1 -0.000056814 0.000319408 -0.000445877 38 6 -0.000017570 0.000070673 -0.000031218 39 1 -0.000017814 -0.000020991 0.000031903 40 7 -0.000794052 -0.000247800 -0.000786219 41 1 -0.000024552 0.000119322 -0.000050844 42 1 -0.000001265 -0.000011414 -0.000005305 43 6 0.000043303 -0.000002957 -0.000006772 44 1 -0.000008119 -0.000006038 -0.000001688 45 1 0.000002836 -0.000013597 0.000013843 46 6 0.000049954 -0.000052449 -0.000019872 47 6 -0.000020606 0.000424248 0.000253071 48 1 0.000408629 0.000074900 -0.000148186 49 1 -0.000036091 -0.000410115 0.000387281 50 1 -0.000397636 -0.000038194 -0.000403828 51 6 -0.000077474 -0.000070608 0.000034264 52 1 -0.000023554 0.000039432 0.000028240 53 6 0.000034829 0.000061241 0.000019039 54 1 0.000022035 0.000019192 -0.000008423 55 1 0.000011888 -0.000058029 -0.000062721 56 17 -0.000015876 -0.000045001 -0.000054015 57 1 0.000673741 -0.000042258 0.000413503 58 1 -0.000138834 0.000084550 0.000457254 59 1 0.000184390 0.000169202 -0.000059719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228951 RMS 0.000257499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 20 Point Number: 280 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15577 NET REACTION COORDINATE UP TO THIS POINT = 44.38504 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794827 0.665978 0.587439 2 6 0 -2.888437 -0.676026 0.149766 3 6 0 -3.586343 -1.114737 -1.031721 4 6 0 -3.477229 -0.288880 -2.234773 5 6 0 -4.287287 1.018534 -1.892054 6 6 0 -3.780323 1.628621 -0.601758 7 1 0 -1.939858 -0.207628 -0.140741 8 1 0 -2.440579 0.007182 -2.418418 9 1 0 -3.899131 -0.769664 -3.117350 10 1 0 -4.155223 1.694781 -2.739922 11 1 0 -5.353410 0.781288 -1.838886 12 1 0 -2.760196 2.003080 -0.748515 13 6 0 -3.070882 1.295049 1.775490 14 1 0 -2.033402 1.544975 1.537312 15 1 0 -3.590349 2.222451 2.029734 16 1 0 -3.087343 0.655439 2.659711 17 6 0 -5.216528 0.288819 0.999429 18 1 0 -5.229035 -0.452288 1.801752 19 1 0 -5.711553 1.186267 1.378327 20 1 0 -5.826345 -0.093387 0.176812 21 6 0 -4.509205 -2.258066 -1.031863 22 1 0 -3.912940 -3.117166 -1.387557 23 1 0 -4.887010 -2.522112 -0.044552 24 1 0 -5.318782 -2.136349 -1.753869 25 6 0 -2.652666 -1.696112 1.272635 26 1 0 -3.388949 -1.580175 2.072543 27 1 0 -2.792270 -2.710159 0.886880 28 6 0 -1.236760 -1.595850 1.873127 29 1 0 -1.119783 -0.638223 2.386753 30 1 0 -1.159843 -2.371991 2.644657 31 6 0 0.736131 -0.753781 0.645625 32 1 0 0.574358 0.161881 1.217700 33 6 0 -0.116079 -1.768181 0.873507 34 6 0 -0.025326 -3.120177 0.223308 35 1 0 -0.911067 -3.341612 -0.383698 36 1 0 0.842759 -3.220193 -0.426582 37 1 0 0.033573 -3.907875 0.981459 38 6 0 1.939039 -0.711700 -0.246134 39 1 0 1.831518 0.120344 -0.954319 40 7 0 -5.635703 4.327636 0.533935 41 1 0 -4.401451 2.495306 -0.328304 42 1 0 2.024091 -1.621011 -0.845412 43 6 0 3.232381 -0.484856 0.562246 44 1 0 3.097819 0.386652 1.211157 45 1 0 3.382947 -1.347954 1.223436 46 6 0 4.461109 -0.288644 -0.290903 47 6 0 4.891489 -1.480073 -1.099400 48 1 0 5.890922 -1.373457 -1.521485 49 1 0 4.892526 -2.379379 -0.473818 50 1 0 4.201182 -1.671054 -1.929377 51 6 0 5.093223 0.895650 -0.274930 52 1 0 4.707422 1.677228 0.376653 53 6 0 6.307270 1.273339 -1.044567 54 1 0 6.171104 2.226244 -1.557572 55 1 0 6.609684 0.524737 -1.773633 56 17 0 7.725679 1.522994 0.055865 57 1 0 -6.583852 4.340968 0.174379 58 1 0 -5.702751 4.550773 1.522331 59 1 0 -5.152196 5.107188 0.098558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3704378 0.0743931 0.0684948 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0302018891 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000015 0.000035 0.000054 Rot= 1.000000 -0.000018 0.000006 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701223 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10211661D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73631050D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012137 -0.000031440 -0.000047572 2 6 0.000214350 0.000166590 0.000124462 3 6 -0.000030582 0.000104940 -0.000007659 4 6 0.000614004 0.000436355 0.000839058 5 6 -0.000087661 -0.000049834 -0.000045159 6 6 -0.000024932 0.000135512 -0.000037695 7 1 -0.000309978 -0.000124005 -0.000015475 8 1 -0.000410865 -0.000159000 -0.000101294 9 1 -0.000128646 -0.000324327 -0.000717451 10 1 -0.000000878 0.000021508 -0.000008190 11 1 0.000046218 0.000027986 0.000001928 12 1 0.000028718 0.000014070 0.000016491 13 6 0.001186702 -0.000403293 -0.000077759 14 1 -0.000662790 -0.000231732 0.000090541 15 1 -0.000498308 0.000577787 0.000095265 16 1 0.000006503 -0.000007702 -0.000047883 17 6 0.000003495 -0.000174084 -0.000592298 18 1 -0.000026175 -0.000128397 0.000152552 19 1 -0.000132770 0.000111009 0.000021339 20 1 0.000137207 0.000154850 0.000346635 21 6 0.000628580 -0.000403086 0.000338316 22 1 -0.000325402 0.000350096 0.000111610 23 1 0.000095827 0.000010291 -0.000068158 24 1 -0.000304622 0.000053494 -0.000350042 25 6 0.000048004 -0.000062579 -0.000120550 26 1 -0.000017759 0.000027549 0.000028626 27 1 0.000017904 0.000012474 0.000031199 28 6 -0.000021260 0.000025523 0.000004716 29 1 0.000010650 -0.000041409 0.000002040 30 1 0.000007590 0.000022719 -0.000022545 31 6 -0.000075363 0.000038428 0.000022883 32 1 0.000007973 -0.000033253 0.000008714 33 6 0.000054944 0.000092573 0.000015095 34 6 0.000296038 0.000372965 -0.000080761 35 1 -0.000404452 -0.000109762 -0.000283456 36 1 0.000170333 -0.000028251 -0.000075301 37 1 -0.000042556 -0.000281481 0.000411725 38 6 0.000001071 0.000013866 0.000014870 39 1 0.000006762 0.000040453 -0.000049444 40 7 0.000554564 0.000334673 0.000729335 41 1 0.000040053 -0.000060420 0.000037704 42 1 0.000001051 -0.000073544 -0.000026704 43 6 -0.000017500 0.000032379 -0.000006281 44 1 -0.000011016 0.000048272 0.000014398 45 1 0.000000815 -0.000009391 0.000018852 46 6 -0.000005113 -0.000015379 0.000020156 47 6 -0.000035285 -0.000190988 -0.000101713 48 1 -0.000286112 0.000021704 0.000112087 49 1 0.000066105 0.000213572 -0.000180575 50 1 0.000212952 0.000019323 0.000191123 51 6 0.000030754 0.000008796 0.000026503 52 1 0.000007323 -0.000040381 -0.000002238 53 6 -0.000022027 -0.000074424 -0.000014666 54 1 0.000002482 -0.000029844 -0.000008303 55 1 0.000002226 0.000029521 0.000054482 56 17 0.000000118 -0.000056891 -0.000080294 57 1 -0.000457471 0.000090148 -0.000295751 58 1 0.000124731 -0.000130541 -0.000628229 59 1 -0.000298663 -0.000333988 0.000210742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186702 RMS 0.000236561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 20 Point Number: 281 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15376 NET REACTION COORDINATE UP TO THIS POINT = 44.53881 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795098 0.665702 0.587078 2 6 0 -2.888020 -0.674928 0.150256 3 6 0 -3.585088 -1.113950 -1.031629 4 6 0 -3.475237 -0.287893 -2.234123 5 6 0 -4.286566 1.018979 -1.892710 6 6 0 -3.780682 1.629255 -0.601728 7 1 0 -1.941135 -0.206516 -0.141727 8 1 0 -2.440072 0.007887 -2.418854 9 1 0 -3.894162 -0.770211 -3.120319 10 1 0 -4.154078 1.695451 -2.740388 11 1 0 -5.352485 0.781481 -1.840150 12 1 0 -2.760770 2.005127 -0.747431 13 6 0 -3.071553 1.294938 1.775913 14 1 0 -2.036377 1.544886 1.536837 15 1 0 -3.595349 2.222808 2.029409 16 1 0 -3.087682 0.654948 2.659729 17 6 0 -5.216896 0.287876 0.997826 18 1 0 -5.230165 -0.452465 1.801656 19 1 0 -5.713858 1.185572 1.375268 20 1 0 -5.826395 -0.094998 0.176571 21 6 0 -4.507079 -2.257744 -1.031896 22 1 0 -3.912260 -3.115715 -1.387885 23 1 0 -4.884711 -2.522094 -0.044943 24 1 0 -5.316863 -2.136302 -1.755394 25 6 0 -2.651397 -1.695941 1.271855 26 1 0 -3.388272 -1.581466 2.071636 27 1 0 -2.788795 -2.709967 0.885386 28 6 0 -1.236047 -1.593819 1.872741 29 1 0 -1.119625 -0.635848 2.385560 30 1 0 -1.158276 -2.368957 2.644983 31 6 0 0.735534 -0.752032 0.643877 32 1 0 0.573439 0.164258 1.214686 33 6 0 -0.115461 -1.766746 0.873394 34 6 0 -0.023524 -3.120343 0.225799 35 1 0 -0.896220 -3.334131 -0.403672 36 1 0 0.859561 -3.231289 -0.401010 37 1 0 0.007256 -3.907117 0.987486 38 6 0 1.938911 -0.712118 -0.247249 39 1 0 1.832075 0.117380 -0.958819 40 7 0 -5.640949 4.324800 0.536897 41 1 0 -4.403203 2.494493 -0.327458 42 1 0 2.024999 -1.623913 -0.843186 43 6 0 3.230542 -0.481840 0.562546 44 1 0 3.094539 0.392274 1.207917 45 1 0 3.380253 -1.342524 1.227261 46 6 0 4.459999 -0.288451 -0.289617 47 6 0 4.888388 -1.479434 -1.099727 48 1 0 5.896164 -1.380636 -1.503055 49 1 0 4.868506 -2.383678 -0.481726 50 1 0 4.210931 -1.654906 -1.943594 51 6 0 5.094436 0.894523 -0.273571 52 1 0 4.710527 1.676884 0.378070 53 6 0 6.308533 1.268836 -1.044596 54 1 0 6.172940 2.219385 -1.562109 55 1 0 6.610794 0.516974 -1.770189 56 17 0 7.726525 1.522260 0.054829 57 1 0 -6.589879 4.340153 0.176288 58 1 0 -5.706549 4.548846 1.523720 59 1 0 -5.157583 5.102912 0.100747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3707040 0.0743877 0.0684988 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1968898283 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 -0.000024 -0.000013 Rot= 1.000000 0.000013 0.000013 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701620 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10150311D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73545100D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019269 0.000020549 0.000106135 2 6 -0.000295326 -0.000240212 -0.000181353 3 6 -0.000000956 -0.000040727 0.000093914 4 6 -0.000620904 -0.000436994 -0.000902212 5 6 0.000106909 0.000028971 0.000010754 6 6 0.000019779 -0.000033951 0.000022103 7 1 0.000357675 0.000165850 0.000018481 8 1 0.000464094 0.000179069 0.000096267 9 1 0.000119137 0.000346671 0.000727227 10 1 -0.000002430 -0.000015323 0.000006963 11 1 -0.000042052 -0.000021612 0.000000036 12 1 -0.000070391 -0.000031867 -0.000008399 13 6 -0.001051863 0.000410394 0.000064916 14 1 0.000514154 0.000234081 -0.000035433 15 1 0.000455625 -0.000606881 -0.000088650 16 1 -0.000019005 0.000011746 0.000016732 17 6 -0.000069553 0.000124203 0.000404076 18 1 0.000034225 0.000120115 -0.000126563 19 1 0.000140106 -0.000135897 -0.000042362 20 1 -0.000075349 -0.000121574 -0.000227660 21 6 -0.000382025 0.000324866 -0.000206176 22 1 0.000280959 -0.000364081 -0.000151195 23 1 -0.000027186 -0.000006835 0.000092587 24 1 0.000133124 0.000032616 0.000214927 25 6 -0.000025832 0.000080981 0.000140679 26 1 0.000023089 -0.000021728 -0.000041067 27 1 -0.000016082 0.000002475 -0.000026249 28 6 -0.000003353 0.000007916 -0.000033022 29 1 -0.000005411 0.000061157 0.000002994 30 1 -0.000018584 -0.000054364 0.000032419 31 6 0.000109975 0.000018897 -0.000103115 32 1 0.000005309 0.000026993 -0.000007046 33 6 -0.000078147 -0.000139984 -0.000021819 34 6 -0.000238309 0.000063077 0.000461041 35 1 -0.000122894 0.000078714 -0.000065082 36 1 0.000363320 -0.000004162 -0.000266986 37 1 0.000004353 -0.000062415 0.000008207 38 6 -0.000024817 -0.000040122 -0.000061037 39 1 -0.000011466 -0.000056270 0.000036978 40 7 -0.000559285 -0.000284394 -0.000697000 41 1 0.000017567 0.000026616 -0.000021670 42 1 0.000001569 0.000115044 0.000053787 43 6 -0.000016336 0.000049269 0.000049210 44 1 0.000011089 -0.000049187 -0.000024216 45 1 0.000000363 0.000036120 -0.000024399 46 6 -0.000031960 0.000084787 0.000068909 47 6 -0.000001801 -0.000197419 -0.000087315 48 1 -0.000157148 -0.000074759 -0.000000927 49 1 0.000030804 0.000232898 -0.000189929 50 1 0.000143165 -0.000035026 0.000230004 51 6 0.000024450 -0.000007529 -0.000017679 52 1 0.000011259 0.000017168 -0.000012926 53 6 -0.000007870 -0.000040218 0.000005675 54 1 -0.000022640 -0.000001618 0.000015724 55 1 -0.000005287 -0.000014995 -0.000028183 56 17 0.000120270 -0.000004201 0.000003811 57 1 0.000391893 -0.000047329 0.000248528 58 1 -0.000107390 0.000079992 0.000579793 59 1 0.000208123 0.000210438 -0.000113204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051863 RMS 0.000216090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 20 Point Number: 282 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15369 NET REACTION COORDINATE UP TO THIS POINT = 44.69250 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795727 0.665670 0.587246 2 6 0 -2.887755 -0.674886 0.149036 3 6 0 -3.584230 -1.113371 -1.033010 4 6 0 -3.474703 -0.286767 -2.235580 5 6 0 -4.286403 1.019605 -1.892513 6 6 0 -3.781344 1.629474 -0.601232 7 1 0 -1.939219 -0.204973 -0.139995 8 1 0 -2.437924 0.010613 -2.417874 9 1 0 -3.895411 -0.767060 -3.118971 10 1 0 -4.154459 1.696618 -2.739699 11 1 0 -5.352236 0.781127 -1.840312 12 1 0 -2.761724 2.005420 -0.746854 13 6 0 -3.074011 1.295134 1.776586 14 1 0 -2.037320 1.548612 1.539213 15 1 0 -3.596823 2.220575 2.032262 16 1 0 -3.089313 0.653728 2.659577 17 6 0 -5.217371 0.286726 0.997511 18 1 0 -5.229752 -0.453587 1.800672 19 1 0 -5.714141 1.183769 1.374995 20 1 0 -5.825871 -0.097005 0.175186 21 6 0 -4.505581 -2.257883 -1.033884 22 1 0 -3.908207 -3.116328 -1.388737 23 1 0 -4.883643 -2.522032 -0.046879 24 1 0 -5.314614 -2.137197 -1.757313 25 6 0 -2.651284 -1.696094 1.270744 26 1 0 -3.389793 -1.584166 2.069177 27 1 0 -2.785690 -2.710003 0.882670 28 6 0 -1.236946 -1.591894 1.873567 29 1 0 -1.121824 -0.632619 2.384476 30 1 0 -1.159885 -2.365829 2.647314 31 6 0 0.735602 -0.751709 0.644403 32 1 0 0.573093 0.166036 1.213092 33 6 0 -0.115151 -1.766450 0.875929 34 6 0 -0.024150 -3.120358 0.229094 35 1 0 -0.879589 -3.316570 -0.430545 36 1 0 0.878120 -3.244735 -0.370159 37 1 0 -0.031680 -3.909718 0.989188 38 6 0 1.938697 -0.713000 -0.246752 39 1 0 1.830628 0.114245 -0.960546 40 7 0 -5.644290 4.322918 0.538432 41 1 0 -4.403775 2.494803 -0.327180 42 1 0 2.025333 -1.625797 -0.840366 43 6 0 3.230162 -0.479556 0.562374 44 1 0 3.093612 0.396183 1.205329 45 1 0 3.380224 -1.338187 1.229564 46 6 0 4.459648 -0.287672 -0.290153 47 6 0 4.886795 -1.479298 -1.100066 48 1 0 5.887110 -1.375410 -1.517501 49 1 0 4.882727 -2.379684 -0.478486 50 1 0 4.200736 -1.665153 -1.932867 51 6 0 5.096073 0.894240 -0.273843 52 1 0 4.713858 1.677226 0.378198 53 6 0 6.310393 1.266947 -1.045168 54 1 0 6.174842 2.216720 -1.564011 55 1 0 6.612494 0.513902 -1.769681 56 17 0 7.728560 1.521679 0.053945 57 1 0 -6.592208 4.336924 0.176922 58 1 0 -5.712735 4.543997 1.527329 59 1 0 -5.160182 5.103330 0.105215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3707766 0.0743625 0.0684851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1258474533 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000075 0.000001 0.000065 Rot= 1.000000 -0.000005 0.000005 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701600 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10097487D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73583257D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012005 0.000078961 -0.000107805 2 6 0.000453370 0.000303914 0.000277725 3 6 0.000003561 0.000034034 -0.000212551 4 6 0.000706209 0.000520686 0.000895570 5 6 -0.000081733 -0.000018748 0.000033045 6 6 -0.000029537 -0.000058828 -0.000037496 7 1 -0.000425872 -0.000196803 -0.000034951 8 1 -0.000571719 -0.000220901 -0.000088391 9 1 -0.000120649 -0.000349096 -0.000715819 10 1 0.000007946 0.000042193 -0.000049083 11 1 0.000004207 0.000021106 -0.000002967 12 1 0.000100899 0.000024828 0.000017083 13 6 0.000960195 -0.000406735 -0.000052063 14 1 -0.000601093 -0.000230017 0.000096346 15 1 -0.000392000 0.000438414 0.000041753 16 1 0.000043774 0.000040452 -0.000045337 17 6 0.000076888 -0.000129840 -0.000286177 18 1 -0.000021609 -0.000105838 0.000121168 19 1 -0.000134766 0.000135997 0.000041999 20 1 0.000035361 0.000063056 0.000102847 21 6 0.000419232 -0.000240092 0.000004407 22 1 -0.000243208 0.000278250 0.000081750 23 1 0.000009068 -0.000019664 0.000004485 24 1 -0.000140465 0.000010668 -0.000116216 25 6 0.000023733 -0.000052316 -0.000137933 26 1 -0.000028392 0.000025556 0.000026616 27 1 -0.000005320 -0.000006833 0.000026666 28 6 -0.000013462 0.000055469 0.000056466 29 1 -0.000000956 -0.000030859 -0.000002965 30 1 -0.000002151 0.000059058 -0.000024907 31 6 -0.000133172 -0.000015484 0.000143159 32 1 -0.000006352 -0.000093112 -0.000030860 33 6 0.000129519 0.000141138 0.000027982 34 6 0.000153396 -0.000276522 -0.000324853 35 1 0.000238477 -0.000008826 0.000210910 36 1 -0.000523597 0.000112594 0.000345457 37 1 0.000048293 0.000160424 -0.000243687 38 6 0.000034541 0.000024494 0.000062238 39 1 0.000011738 0.000033870 -0.000011156 40 7 0.000219235 0.000348915 0.000621686 41 1 -0.000039052 0.000015707 0.000012077 42 1 -0.000010981 -0.000120299 -0.000063609 43 6 0.000006655 0.000047002 -0.000020658 44 1 0.000012901 -0.000022118 -0.000001862 45 1 0.000015553 -0.000019144 -0.000015236 46 6 0.000030619 0.000029089 -0.000018591 47 6 -0.000060549 0.000426347 0.000264439 48 1 0.000507559 0.000075524 -0.000201768 49 1 -0.000030269 -0.000467856 0.000435129 50 1 -0.000465457 -0.000060570 -0.000430540 51 6 -0.000005133 0.000017630 0.000026223 52 1 -0.000008334 -0.000036498 -0.000057638 53 6 0.000051672 -0.000051640 -0.000009416 54 1 0.000015331 0.000042934 0.000000906 55 1 -0.000000859 0.000043452 0.000008382 56 17 0.000050855 -0.000022322 -0.000036840 57 1 -0.000069277 0.000079044 -0.000084821 58 1 0.000083520 -0.000134321 -0.000760939 59 1 -0.000300348 -0.000335523 0.000240622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960195 RMS 0.000232248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 20 Point Number: 283 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15702 NET REACTION COORDINATE UP TO THIS POINT = 44.84952 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.796026 0.665692 0.586718 2 6 0 -2.887678 -0.673747 0.149626 3 6 0 -3.583486 -1.112614 -1.033289 4 6 0 -3.473985 -0.285605 -2.234945 5 6 0 -4.286649 1.020354 -1.893067 6 6 0 -3.781805 1.630062 -0.601392 7 1 0 -1.941045 -0.204717 -0.141666 8 1 0 -2.439435 0.011124 -2.419448 9 1 0 -3.891893 -0.767859 -3.121946 10 1 0 -4.154309 1.697461 -2.740342 11 1 0 -5.352467 0.782175 -1.841141 12 1 0 -2.762119 2.007000 -0.746292 13 6 0 -3.074193 1.294775 1.776473 14 1 0 -2.039534 1.546927 1.538197 15 1 0 -3.599795 2.221247 2.030253 16 1 0 -3.089203 0.654403 2.660063 17 6 0 -5.217824 0.286218 0.996217 18 1 0 -5.230862 -0.453569 1.800548 19 1 0 -5.716577 1.183393 1.372615 20 1 0 -5.825625 -0.098346 0.174141 21 6 0 -4.504181 -2.257438 -1.034941 22 1 0 -3.907585 -3.114685 -1.390044 23 1 0 -4.882808 -2.522520 -0.048418 24 1 0 -5.313090 -2.137070 -1.759119 25 6 0 -2.651316 -1.695513 1.270574 26 1 0 -3.390734 -1.584091 2.068350 27 1 0 -2.784672 -2.709518 0.882378 28 6 0 -1.237694 -1.590220 1.874567 29 1 0 -1.122995 -0.630142 2.384151 30 1 0 -1.161312 -2.362811 2.649634 31 6 0 0.736669 -0.752206 0.647169 32 1 0 0.574968 0.164897 1.216576 33 6 0 -0.115413 -1.765974 0.877562 34 6 0 -0.026228 -3.118947 0.228226 35 1 0 -0.877587 -3.310283 -0.436791 36 1 0 0.878289 -3.243539 -0.364596 37 1 0 -0.040274 -3.910363 0.984894 38 6 0 1.939179 -0.714038 -0.245318 39 1 0 1.830402 0.112881 -0.959529 40 7 0 -5.648263 4.320321 0.540121 41 1 0 -4.405721 2.494439 -0.326951 42 1 0 2.023956 -1.627565 -0.838661 43 6 0 3.232028 -0.480327 0.561587 44 1 0 3.096090 0.394698 1.205363 45 1 0 3.383694 -1.339273 1.227962 46 6 0 4.460939 -0.287592 -0.292003 47 6 0 4.887643 -1.481904 -1.097830 48 1 0 5.874010 -1.367282 -1.548345 49 1 0 4.917338 -2.373679 -0.461568 50 1 0 4.177748 -1.692537 -1.906673 51 6 0 5.096177 0.894967 -0.276925 52 1 0 4.711560 1.678015 0.373213 53 6 0 6.311222 1.269310 -1.046346 54 1 0 6.176450 2.221033 -1.561952 55 1 0 6.613783 0.518679 -1.772995 56 17 0 7.729248 1.520591 0.054073 57 1 0 -6.595885 4.334671 0.177378 58 1 0 -5.717072 4.541705 1.527061 59 1 0 -5.165160 5.100585 0.107548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3708891 0.0743426 0.0684740 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1031211915 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000129 -0.000000 -0.000044 Rot= 1.000000 0.000013 0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701562 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10110638D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73582370D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030158 -0.000068144 0.000137460 2 6 -0.000428561 -0.000346779 -0.000325032 3 6 -0.000052542 -0.000066662 0.000245410 4 6 -0.000857370 -0.000550517 -0.001136982 5 6 0.000121934 0.000031414 -0.000004722 6 6 -0.000045787 0.000077914 0.000013340 7 1 0.000457306 0.000223959 0.000039631 8 1 0.000701965 0.000273296 0.000107654 9 1 0.000131358 0.000412248 0.000863312 10 1 0.000005500 -0.000032926 0.000047630 11 1 -0.000019294 -0.000046323 0.000000395 12 1 -0.000111874 -0.000028808 -0.000005338 13 6 -0.001026453 0.000371842 0.000106403 14 1 0.000618791 0.000265138 -0.000073991 15 1 0.000393172 -0.000450580 -0.000028865 16 1 -0.000075984 -0.000020152 -0.000035582 17 6 -0.000126704 0.000058023 0.000254997 18 1 0.000027332 0.000103718 -0.000140853 19 1 0.000152801 -0.000145387 -0.000080324 20 1 -0.000025643 -0.000039634 -0.000062377 21 6 -0.000243131 0.000219079 -0.000005780 22 1 0.000236936 -0.000323938 -0.000136373 23 1 0.000028559 0.000016536 0.000031360 24 1 0.000005843 0.000058940 0.000062319 25 6 -0.000007471 0.000069088 0.000060201 26 1 0.000015147 -0.000000363 0.000005733 27 1 -0.000004468 0.000025134 -0.000018490 28 6 0.000054939 0.000043072 0.000028327 29 1 0.000000536 -0.000066351 -0.000016007 30 1 0.000032316 -0.000004077 -0.000025932 31 6 0.000050993 -0.000056549 -0.000038606 32 1 0.000019188 0.000078989 0.000044086 33 6 -0.000043074 0.000067259 0.000101177 34 6 -0.000183979 0.000316918 0.000189937 35 1 -0.000152615 -0.000067217 -0.000099123 36 1 0.000333204 -0.000102252 -0.000332596 37 1 -0.000004807 -0.000129463 0.000207513 38 6 -0.000059749 -0.000086024 -0.000001833 39 1 -0.000017222 -0.000015828 0.000019066 40 7 -0.000185467 -0.000309902 -0.000705641 41 1 0.000111549 -0.000032710 -0.000021205 42 1 0.000011286 0.000104399 0.000059961 43 6 0.000028456 -0.000038161 -0.000013177 44 1 -0.000010451 0.000070436 0.000044150 45 1 -0.000008440 -0.000020325 0.000030301 46 6 -0.000006213 -0.000138613 -0.000100585 47 6 0.000041681 -0.000345702 -0.000246623 48 1 -0.000501629 -0.000000120 0.000288549 49 1 0.000049579 0.000329815 -0.000296511 50 1 0.000445057 0.000092530 0.000331879 51 6 0.000022752 -0.000058506 -0.000101681 52 1 -0.000022888 0.000075970 0.000102591 53 6 0.000037045 0.000072130 -0.000040871 54 1 0.000002344 -0.000032133 -0.000003651 55 1 0.000006193 -0.000033436 -0.000018318 56 17 -0.000009415 -0.000069167 -0.000029270 57 1 0.000020382 -0.000033164 0.000048890 58 1 -0.000094684 0.000102581 0.000822885 59 1 0.000191929 0.000199482 -0.000148817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136982 RMS 0.000241092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 20 Point Number: 284 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15399 NET REACTION COORDINATE UP TO THIS POINT = 45.00350 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.797505 0.665879 0.586724 2 6 0 -2.887388 -0.673568 0.148708 3 6 0 -3.582208 -1.112109 -1.034313 4 6 0 -3.472465 -0.284453 -2.236364 5 6 0 -4.286468 1.020486 -1.893061 6 6 0 -3.783369 1.630369 -0.601084 7 1 0 -1.939044 -0.202366 -0.138947 8 1 0 -2.435588 0.014790 -2.416959 9 1 0 -3.891639 -0.764735 -3.120300 10 1 0 -4.154802 1.698267 -2.739728 11 1 0 -5.352046 0.780180 -1.841904 12 1 0 -2.764047 2.007720 -0.745632 13 6 0 -3.077604 1.295824 1.777042 14 1 0 -2.041166 1.551333 1.540576 15 1 0 -3.602562 2.220437 2.032993 16 1 0 -3.092971 0.653683 2.659464 17 6 0 -5.219071 0.285059 0.995443 18 1 0 -5.231664 -0.456037 1.797914 19 1 0 -5.717027 1.181435 1.373077 20 1 0 -5.826660 -0.098100 0.172483 21 6 0 -4.502216 -2.257669 -1.037220 22 1 0 -3.903570 -3.114942 -1.392086 23 1 0 -4.881258 -2.523109 -0.051033 24 1 0 -5.310426 -2.137290 -1.761977 25 6 0 -2.651512 -1.694507 1.270783 26 1 0 -3.390556 -1.582048 2.068788 27 1 0 -2.786040 -2.708481 0.883136 28 6 0 -1.237548 -1.590489 1.874960 29 1 0 -1.123086 -0.631981 2.386906 30 1 0 -1.160742 -2.364834 2.648023 31 6 0 0.737237 -0.750583 0.649678 32 1 0 0.576667 0.165617 1.221272 33 6 0 -0.115422 -1.764115 0.877826 34 6 0 -0.026348 -3.116927 0.228240 35 1 0 -0.890128 -3.319128 -0.416701 36 1 0 0.865842 -3.235946 -0.385073 37 1 0 -0.016729 -3.906311 0.987234 38 6 0 1.939242 -0.711852 -0.242994 39 1 0 1.830756 0.116643 -0.955328 40 7 0 -5.651443 4.318918 0.541438 41 1 0 -4.406946 2.494640 -0.326836 42 1 0 2.022912 -1.624086 -0.837869 43 6 0 3.233310 -0.481257 0.562876 44 1 0 3.099685 0.393518 1.208013 45 1 0 3.384470 -1.341354 1.228044 46 6 0 4.461280 -0.288798 -0.292525 47 6 0 4.890818 -1.483151 -1.095862 48 1 0 5.865229 -1.354267 -1.565523 49 1 0 4.949700 -2.368024 -0.452241 50 1 0 4.170435 -1.713440 -1.888899 51 6 0 5.096151 0.894244 -0.278585 52 1 0 4.711976 1.677436 0.372379 53 6 0 6.311379 1.269344 -1.047986 54 1 0 6.176955 2.221698 -1.562400 55 1 0 6.614055 0.519719 -1.775658 56 17 0 7.729245 1.518768 0.052802 57 1 0 -6.597731 4.332730 0.174465 58 1 0 -5.725605 4.536153 1.531006 59 1 0 -5.166551 5.101616 0.113475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3709990 0.0743227 0.0684654 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0044117409 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000049 0.000048 0.000163 Rot= 1.000000 -0.000015 -0.000002 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701728 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10306306D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73668491D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038491 0.000112371 -0.000085318 2 6 0.000444450 0.000363385 0.000334220 3 6 0.000063650 0.000100145 -0.000275192 4 6 0.000920990 0.000604700 0.001121579 5 6 -0.000134121 -0.000021698 -0.000039189 6 6 0.000082923 -0.000127498 -0.000069931 7 1 -0.000449007 -0.000208710 -0.000034370 8 1 -0.000777716 -0.000301604 -0.000103307 9 1 -0.000121691 -0.000376164 -0.000812034 10 1 -0.000011950 0.000021788 -0.000037436 11 1 0.000065094 0.000055731 -0.000008981 12 1 0.000065064 0.000010340 0.000015352 13 6 0.000780247 -0.000254495 -0.000044736 14 1 -0.000623036 -0.000259327 0.000121260 15 1 -0.000256280 0.000229409 -0.000024842 16 1 0.000094303 0.000056265 -0.000015852 17 6 0.000096825 -0.000042970 -0.000158944 18 1 -0.000014329 -0.000078460 0.000114939 19 1 -0.000110325 0.000111434 0.000070379 20 1 -0.000011458 -0.000024819 -0.000029754 21 6 0.000265590 -0.000120017 -0.000117595 22 1 -0.000161463 0.000174083 0.000049294 23 1 -0.000023782 -0.000026361 0.000051563 24 1 -0.000049825 -0.000003653 0.000014191 25 6 -0.000006110 -0.000026780 0.000004294 26 1 0.000016395 0.000002445 -0.000027922 27 1 -0.000014109 -0.000026590 0.000019745 28 6 -0.000132845 -0.000030070 -0.000066461 29 1 0.000027742 0.000146580 0.000039492 30 1 -0.000047964 -0.000073160 0.000062754 31 6 0.000106973 0.000151962 0.000034671 32 1 -0.000012940 -0.000039929 -0.000048022 33 6 -0.000056514 -0.000154070 -0.000050064 34 6 0.000150970 0.000128561 0.000055828 35 1 -0.000320994 0.000001815 -0.000184313 36 1 0.000111550 0.000100299 0.000008699 37 1 0.000042364 -0.000174401 0.000181264 38 6 0.000053156 0.000098443 0.000023676 39 1 0.000009077 0.000006659 -0.000017786 40 7 -0.000185232 0.000299250 0.000642346 41 1 -0.000099811 0.000072729 0.000011131 42 1 -0.000011295 -0.000050967 -0.000055257 43 6 0.000070525 0.000054926 0.000042938 44 1 -0.000001613 -0.000110793 -0.000066788 45 1 0.000000658 0.000031056 -0.000024031 46 6 0.000004690 0.000199113 0.000111982 47 6 0.000019840 -0.000224544 0.000161605 48 1 0.000115527 -0.000141158 -0.000062181 49 1 -0.000097238 0.000214894 -0.000238910 50 1 0.000105304 0.000023710 0.000101936 51 6 -0.000064548 0.000052881 0.000024406 52 1 0.000035865 -0.000120750 -0.000109734 53 6 -0.000100104 0.000005957 0.000006196 54 1 -0.000030622 0.000000715 0.000003758 55 1 -0.000011943 -0.000007551 0.000004058 56 17 0.000034221 -0.000064881 -0.000000175 57 1 0.000263609 0.000063008 0.000103477 58 1 0.000082329 -0.000139419 -0.000975042 59 1 -0.000229558 -0.000263814 0.000247133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121579 RMS 0.000225217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt285 Step number 1 out of a maximum of 20 Point Number: 285 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15149 NET REACTION COORDINATE UP TO THIS POINT = 45.15500 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798320 0.666285 0.586635 2 6 0 -2.887705 -0.671773 0.150138 3 6 0 -3.581136 -1.111110 -1.034095 4 6 0 -3.470855 -0.283262 -2.235076 5 6 0 -4.285937 1.021233 -1.893778 6 6 0 -3.783671 1.631046 -0.601124 7 1 0 -1.941101 -0.201420 -0.139389 8 1 0 -2.436585 0.014874 -2.418018 9 1 0 -3.886914 -0.765428 -3.122798 10 1 0 -4.153756 1.698867 -2.740531 11 1 0 -5.351314 0.781165 -1.843246 12 1 0 -2.764430 2.009316 -0.744604 13 6 0 -3.078524 1.295659 1.777431 14 1 0 -2.043147 1.547467 1.540742 15 1 0 -3.603601 2.222158 2.030071 16 1 0 -3.094774 0.655754 2.661345 17 6 0 -5.220142 0.284733 0.994267 18 1 0 -5.233232 -0.456719 1.796892 19 1 0 -5.719630 1.180700 1.372079 20 1 0 -5.826857 -0.098892 0.170616 21 6 0 -4.500465 -2.257164 -1.038183 22 1 0 -3.901823 -3.113503 -1.393508 23 1 0 -4.880149 -2.523653 -0.052421 24 1 0 -5.308633 -2.137125 -1.762911 25 6 0 -2.652113 -1.692961 1.271788 26 1 0 -3.390122 -1.578962 2.070350 27 1 0 -2.788883 -2.706996 0.885124 28 6 0 -1.237799 -1.590235 1.874964 29 1 0 -1.122147 -0.631524 2.387265 30 1 0 -1.161840 -2.365291 2.647858 31 6 0 0.737225 -0.749986 0.648461 32 1 0 0.576045 0.166392 1.219568 33 6 0 -0.115679 -1.763820 0.877115 34 6 0 -0.025003 -3.117256 0.229595 35 1 0 -0.908625 -3.337310 -0.383617 36 1 0 0.848068 -3.222096 -0.413622 37 1 0 0.025214 -3.903385 0.991921 38 6 0 1.939770 -0.710391 -0.244008 39 1 0 1.832280 0.120083 -0.954200 40 7 0 -5.655416 4.316500 0.542483 41 1 0 -4.409044 2.494659 -0.327434 42 1 0 2.023000 -1.621313 -0.841228 43 6 0 3.233990 -0.482629 0.562653 44 1 0 3.100455 0.390707 1.209153 45 1 0 3.384153 -1.343947 1.226325 46 6 0 4.462367 -0.289336 -0.291694 47 6 0 4.894006 -1.483564 -1.094694 48 1 0 5.873089 -1.359230 -1.555796 49 1 0 4.942779 -2.370148 -0.454755 50 1 0 4.180318 -1.708434 -1.894354 51 6 0 5.095443 0.894402 -0.278522 52 1 0 4.710100 1.677276 0.371473 53 6 0 6.310231 1.269443 -1.048200 54 1 0 6.175863 2.222080 -1.562064 55 1 0 6.611855 0.519796 -1.776409 56 17 0 7.729159 1.517173 0.052038 57 1 0 -6.601265 4.329361 0.176004 58 1 0 -5.729261 4.535352 1.529615 59 1 0 -5.171970 5.099120 0.114129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3711695 0.0743119 0.0684616 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0169217093 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000031 0.000008 -0.000019 Rot= 1.000000 0.000005 0.000001 -0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702024 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10358751D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73635252D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049509 -0.000076702 0.000098284 2 6 -0.000404419 -0.000340505 -0.000265293 3 6 -0.000040211 -0.000077515 0.000283100 4 6 -0.000896552 -0.000557725 -0.001101339 5 6 0.000154166 -0.000006065 0.000094534 6 6 -0.000171408 0.000129584 -0.000013794 7 1 0.000390600 0.000192103 0.000025707 8 1 0.000791608 0.000301341 0.000107435 9 1 0.000105470 0.000350300 0.000776345 10 1 0.000026040 0.000007628 0.000004410 11 1 -0.000079547 -0.000038714 0.000001340 12 1 -0.000023959 -0.000004689 0.000001348 13 6 -0.000626459 0.000192788 0.000032987 14 1 0.000471659 0.000225416 -0.000051009 15 1 0.000190981 -0.000203719 0.000023997 16 1 -0.000087471 -0.000046926 -0.000051383 17 6 -0.000105986 -0.000007523 0.000025751 18 1 0.000031049 0.000060468 -0.000070385 19 1 0.000066680 -0.000073349 -0.000064497 20 1 0.000045155 0.000037785 0.000066986 21 6 0.000030848 0.000042182 0.000092097 22 1 0.000056782 -0.000097750 -0.000050135 23 1 0.000048149 0.000006081 0.000019620 24 1 -0.000066395 0.000074777 -0.000067300 25 6 0.000007875 0.000080207 0.000043229 26 1 -0.000034295 0.000007553 0.000039753 27 1 0.000006592 0.000024553 -0.000005481 28 6 0.000146138 0.000032480 0.000083551 29 1 -0.000029331 -0.000145443 -0.000054153 30 1 0.000041019 0.000095086 -0.000062905 31 6 -0.000168468 -0.000118736 0.000027045 32 1 -0.000009066 -0.000031847 -0.000021584 33 6 0.000118924 0.000172625 -0.000030903 34 6 -0.000141862 -0.000271486 0.000050411 35 1 0.000404168 0.000048798 0.000187374 36 1 -0.000148943 -0.000034717 0.000099857 37 1 -0.000046769 0.000223105 -0.000315135 38 6 -0.000048670 0.000002082 -0.000014937 39 1 -0.000000974 -0.000009264 -0.000003600 40 7 0.000144329 -0.000194996 -0.000608786 41 1 0.000123972 -0.000066763 0.000009171 42 1 0.000011091 0.000013122 0.000012731 43 6 -0.000039635 -0.000122205 -0.000003717 44 1 0.000006523 0.000087301 0.000064234 45 1 0.000004935 -0.000011121 -0.000010704 46 6 0.000020445 -0.000123387 -0.000051779 47 6 0.000117965 0.000292460 -0.000008651 48 1 0.000146463 0.000047429 -0.000002433 49 1 -0.000049628 -0.000359103 0.000342082 50 1 -0.000272729 -0.000003177 -0.000253908 51 6 0.000066255 0.000009591 -0.000050930 52 1 -0.000023152 0.000093771 0.000038170 53 6 0.000027786 -0.000010233 -0.000020725 54 1 0.000009668 0.000014893 0.000007761 55 1 -0.000006369 0.000054606 0.000033718 56 17 -0.000024437 -0.000046090 -0.000062193 57 1 -0.000227815 0.000002998 -0.000116764 58 1 -0.000063376 0.000088606 0.000850243 59 1 0.000074101 0.000068032 -0.000108850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101339 RMS 0.000211628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 20 Point Number: 286 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15481 NET REACTION COORDINATE UP TO THIS POINT = 45.30981 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798861 0.666772 0.586240 2 6 0 -2.887226 -0.672075 0.149747 3 6 0 -3.580295 -1.110782 -1.033998 4 6 0 -3.469590 -0.283116 -2.236022 5 6 0 -4.285452 1.021073 -1.894025 6 6 0 -3.784779 1.631573 -0.601398 7 1 0 -1.939053 -0.200138 -0.137043 8 1 0 -2.432430 0.017234 -2.414676 9 1 0 -3.886797 -0.763929 -3.120698 10 1 0 -4.152995 1.698982 -2.740605 11 1 0 -5.350972 0.780142 -1.844480 12 1 0 -2.765737 2.010671 -0.744534 13 6 0 -3.079914 1.297024 1.777047 14 1 0 -2.043403 1.552239 1.541436 15 1 0 -3.605371 2.221959 2.032367 16 1 0 -3.096122 0.654776 2.659425 17 6 0 -5.220336 0.284982 0.993801 18 1 0 -5.232886 -0.456264 1.796275 19 1 0 -5.719661 1.180919 1.371501 20 1 0 -5.826995 -0.098282 0.170451 21 6 0 -4.499873 -2.256562 -1.038028 22 1 0 -3.901702 -3.113185 -1.393608 23 1 0 -4.879388 -2.522941 -0.052257 24 1 0 -5.307796 -2.135332 -1.763304 25 6 0 -2.651695 -1.692246 1.272631 26 1 0 -3.389053 -1.577041 2.071793 27 1 0 -2.789579 -2.706462 0.886913 28 6 0 -1.236544 -1.590142 1.874621 29 1 0 -1.120817 -0.631710 2.386622 30 1 0 -1.159926 -2.364605 2.647650 31 6 0 0.736534 -0.749580 0.646649 32 1 0 0.573516 0.167451 1.215993 33 6 0 -0.114763 -1.764049 0.876598 34 6 0 -0.022029 -3.118282 0.231174 35 1 0 -0.907464 -3.343397 -0.375710 36 1 0 0.846881 -3.220167 -0.417843 37 1 0 0.036987 -3.902992 0.992976 38 6 0 1.939898 -0.709723 -0.244711 39 1 0 1.833263 0.120786 -0.954997 40 7 0 -5.658739 4.315397 0.544078 41 1 0 -4.410210 2.494464 -0.326966 42 1 0 2.024590 -1.620522 -0.841923 43 6 0 3.233330 -0.481982 0.563293 44 1 0 3.099868 0.391628 1.209880 45 1 0 3.382952 -1.343466 1.226766 46 6 0 4.462437 -0.289570 -0.290428 47 6 0 4.892194 -1.484240 -1.094511 48 1 0 5.888807 -1.377146 -1.522061 49 1 0 4.899063 -2.379819 -0.463891 50 1 0 4.198412 -1.681941 -1.919580 51 6 0 5.095667 0.894250 -0.278161 52 1 0 4.710274 1.678206 0.370798 53 6 0 6.310235 1.268592 -1.048293 54 1 0 6.175761 2.221169 -1.562260 55 1 0 6.611233 0.518820 -1.776393 56 17 0 7.729500 1.516457 0.051477 57 1 0 -6.604699 4.328091 0.175397 58 1 0 -5.734402 4.531919 1.533736 59 1 0 -5.174413 5.098808 0.117027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3712134 0.0743081 0.0684600 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9498526750 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000025 0.000053 0.000080 Rot= 1.000000 -0.000016 0.000002 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702284 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10292328D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73682429D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079287 0.000202772 -0.000034307 2 6 0.000506541 0.000425100 0.000312762 3 6 0.000057665 0.000028589 -0.000307591 4 6 0.001056759 0.000677967 0.001150294 5 6 -0.000098682 0.000055639 -0.000131842 6 6 0.000196515 -0.000170223 0.000001370 7 1 -0.000425708 -0.000198791 -0.000027106 8 1 -0.000940855 -0.000349421 -0.000116409 9 1 -0.000100409 -0.000351201 -0.000761362 10 1 -0.000029796 -0.000018957 0.000011217 11 1 0.000078301 0.000017577 -0.000008539 12 1 -0.000037872 -0.000023215 0.000009909 13 6 0.000511245 -0.000122924 0.000034882 14 1 -0.000522616 -0.000207819 0.000097268 15 1 -0.000127709 0.000024723 -0.000055600 16 1 0.000103118 0.000106324 -0.000011956 17 6 0.000004350 0.000071135 0.000097968 18 1 -0.000028589 -0.000056724 0.000053300 19 1 0.000015671 -0.000011006 -0.000003901 20 1 -0.000072014 -0.000086342 -0.000117028 21 6 -0.000065104 0.000070219 -0.000161802 22 1 0.000035043 -0.000057618 -0.000047732 23 1 -0.000036040 -0.000001631 0.000026968 24 1 0.000011448 -0.000037649 0.000133222 25 6 -0.000003869 -0.000029505 -0.000053697 26 1 0.000028878 0.000005840 -0.000025751 27 1 -0.000006901 -0.000013176 -0.000001101 28 6 -0.000069306 -0.000030270 -0.000076337 29 1 0.000032839 0.000103856 0.000037157 30 1 -0.000015453 -0.000057036 0.000039666 31 6 0.000087669 0.000083044 -0.000115710 32 1 0.000022419 0.000024458 0.000023653 33 6 -0.000074246 -0.000064158 0.000037921 34 6 0.000236930 0.000150411 -0.000134508 35 1 -0.000170125 -0.000031596 -0.000130163 36 1 -0.000000207 -0.000001208 0.000062052 37 1 -0.000032432 -0.000128866 0.000203577 38 6 0.000017861 0.000044645 -0.000031299 39 1 -0.000015454 -0.000010154 0.000011177 40 7 -0.000438482 0.000223826 0.000564321 41 1 -0.000073303 0.000082059 -0.000049061 42 1 -0.000007579 -0.000017102 0.000001728 43 6 0.000030435 0.000113033 -0.000002547 44 1 -0.000017977 -0.000044607 -0.000049548 45 1 -0.000002365 -0.000008944 0.000036669 46 6 -0.000004264 0.000008424 0.000032149 47 6 -0.000132800 -0.000068050 0.000100655 48 1 -0.000048025 0.000045568 0.000011520 49 1 0.000053216 0.000123420 -0.000113875 50 1 0.000094237 -0.000000419 0.000043020 51 6 -0.000093401 -0.000062061 0.000085886 52 1 0.000003272 -0.000043561 0.000010950 53 6 0.000013927 0.000005979 0.000022205 54 1 0.000017198 -0.000005087 -0.000018229 55 1 0.000021644 -0.000082377 -0.000058626 56 17 0.000003059 -0.000036931 -0.000060460 57 1 0.000491514 0.000054738 0.000254555 58 1 0.000050492 -0.000133197 -0.001037124 59 1 -0.000169949 -0.000187519 0.000235186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150294 RMS 0.000224593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 20 Point Number: 287 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15510 NET REACTION COORDINATE UP TO THIS POINT = 45.46491 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799478 0.666743 0.587105 2 6 0 -2.886869 -0.670303 0.150437 3 6 0 -3.578971 -1.110185 -1.034396 4 6 0 -3.468020 -0.281965 -2.235017 5 6 0 -4.284464 1.021728 -1.894190 6 6 0 -3.784350 1.631513 -0.600584 7 1 0 -1.940537 -0.198673 -0.138146 8 1 0 -2.434066 0.016688 -2.417304 9 1 0 -3.883096 -0.764359 -3.122964 10 1 0 -4.151835 1.699741 -2.740475 11 1 0 -5.349715 0.780388 -1.845160 12 1 0 -2.765393 2.010513 -0.742949 13 6 0 -3.081310 1.296241 1.778655 14 1 0 -2.045763 1.549016 1.542913 15 1 0 -3.606948 2.221978 2.031347 16 1 0 -3.097403 0.655988 2.662217 17 6 0 -5.221480 0.283696 0.993272 18 1 0 -5.234847 -0.458601 1.795038 19 1 0 -5.721078 1.179022 1.371259 20 1 0 -5.827243 -0.099566 0.168535 21 6 0 -4.498045 -2.256577 -1.039552 22 1 0 -3.898259 -3.112756 -1.395124 23 1 0 -4.877934 -2.523507 -0.054014 24 1 0 -5.306004 -2.136569 -1.764190 25 6 0 -2.650629 -1.692070 1.271427 26 1 0 -3.388680 -1.579082 2.070158 27 1 0 -2.786398 -2.705929 0.883949 28 6 0 -1.236274 -1.588397 1.874326 29 1 0 -1.120937 -0.628922 2.384977 30 1 0 -1.159548 -2.361877 2.648498 31 6 0 0.736308 -0.748612 0.644987 32 1 0 0.573422 0.169286 1.213142 33 6 0 -0.114301 -1.763262 0.876909 34 6 0 -0.020805 -3.118377 0.233042 35 1 0 -0.893434 -3.334359 -0.395181 36 1 0 0.862056 -3.229826 -0.394111 37 1 0 0.011451 -3.903180 0.996176 38 6 0 1.939959 -0.710140 -0.245709 39 1 0 1.833167 0.118327 -0.958266 40 7 0 -5.661856 4.313239 0.545128 41 1 0 -4.410718 2.494710 -0.328150 42 1 0 2.026172 -1.622478 -0.840411 43 6 0 3.231516 -0.478930 0.563819 44 1 0 3.096078 0.396952 1.206699 45 1 0 3.380121 -1.337911 1.230970 46 6 0 4.461336 -0.289057 -0.288634 47 6 0 4.889696 -1.483196 -1.094044 48 1 0 5.897511 -1.385802 -1.498269 49 1 0 4.870295 -2.384984 -0.472058 50 1 0 4.211735 -1.662397 -1.937049 51 6 0 5.096368 0.893680 -0.276666 52 1 0 4.713001 1.678614 0.372361 53 6 0 6.311131 1.264438 -1.048697 54 1 0 6.177541 2.214818 -1.567079 55 1 0 6.611235 0.511004 -1.773824 56 17 0 7.730178 1.515840 0.049929 57 1 0 -6.607986 4.325114 0.180345 58 1 0 -5.734807 4.532087 1.532331 59 1 0 -5.180054 5.096716 0.116329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3714336 0.0743062 0.0684661 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1105201281 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000048 -0.000039 -0.000044 Rot= 1.000000 0.000003 0.000015 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702376 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10173116D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73490511D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093745 -0.000234368 -0.000007849 2 6 -0.000399878 -0.000399612 -0.000238907 3 6 -0.000086035 0.000037197 0.000287781 4 6 -0.001045204 -0.000656900 -0.001113823 5 6 0.000085521 -0.000098788 0.000192385 6 6 -0.000261552 0.000154861 -0.000118283 7 1 0.000329909 0.000166937 0.000013601 8 1 0.000957888 0.000355386 0.000112127 9 1 0.000079860 0.000345752 0.000703091 10 1 0.000029023 0.000043597 -0.000022504 11 1 -0.000033494 0.000011541 0.000010841 12 1 0.000072516 0.000036803 0.000008018 13 6 -0.000329796 0.000063095 -0.000045825 14 1 0.000363186 0.000205390 -0.000040335 15 1 0.000053845 -0.000014918 0.000063726 16 1 -0.000106684 -0.000093400 -0.000005876 17 6 0.000082258 -0.000184362 -0.000212418 18 1 0.000049051 0.000051112 -0.000030581 19 1 -0.000116125 0.000111305 0.000031297 20 1 0.000095119 0.000096135 0.000151514 21 6 0.000411148 -0.000170850 0.000148491 22 1 -0.000168931 0.000158096 0.000059570 23 1 0.000054719 -0.000026927 0.000029801 24 1 -0.000132009 0.000092910 -0.000194766 25 6 0.000017231 0.000060455 0.000085816 26 1 -0.000026981 -0.000006498 0.000014889 27 1 0.000002257 -0.000000229 0.000003676 28 6 0.000029643 0.000055770 0.000041384 29 1 -0.000018563 -0.000049093 -0.000016354 30 1 -0.000010116 0.000012054 -0.000014310 31 6 -0.000034184 0.000009672 0.000024973 32 1 -0.000011431 -0.000019132 -0.000021357 33 6 0.000058273 -0.000002332 -0.000046785 34 6 -0.000074865 0.000198601 0.000308286 35 1 -0.000273345 -0.000014884 -0.000197810 36 1 0.000330368 0.000012606 -0.000242959 37 1 -0.000004222 -0.000202863 0.000198117 38 6 -0.000028453 -0.000024312 -0.000002997 39 1 0.000004059 0.000009954 -0.000025669 40 7 0.000433308 -0.000118691 -0.000481594 41 1 0.000099470 -0.000059971 0.000087763 42 1 -0.000003667 -0.000012740 -0.000010158 43 6 -0.000007469 0.000019203 0.000036536 44 1 0.000014407 0.000019627 0.000020680 45 1 0.000014667 0.000029790 -0.000034827 46 6 -0.000012751 0.000119984 0.000087400 47 6 0.000034037 -0.000312925 -0.000192294 48 1 -0.000313856 -0.000096442 0.000060827 49 1 0.000035781 0.000341916 -0.000285392 50 1 0.000251859 -0.000017727 0.000353300 51 6 0.000080726 0.000041721 -0.000019699 52 1 0.000019324 -0.000039353 -0.000056585 53 6 -0.000058857 -0.000112552 -0.000018420 54 1 -0.000032771 -0.000028415 0.000019509 55 1 -0.000018424 0.000070482 0.000062343 56 17 0.000113853 -0.000016748 -0.000012886 57 1 -0.000521894 -0.000011548 -0.000278400 58 1 -0.000026456 0.000072144 0.000873001 59 1 0.000048453 0.000022485 -0.000101080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113823 RMS 0.000224807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 20 Point Number: 288 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15489 NET REACTION COORDINATE UP TO THIS POINT = 45.61980 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.799750 0.666425 0.586113 2 6 0 -2.886536 -0.670807 0.149450 3 6 0 -3.578478 -1.109626 -1.035047 4 6 0 -3.467874 -0.281452 -2.236536 5 6 0 -4.285008 1.021894 -1.894071 6 6 0 -3.785642 1.632137 -0.600974 7 1 0 -1.939108 -0.198101 -0.137260 8 1 0 -2.431004 0.019921 -2.414711 9 1 0 -3.884077 -0.762052 -3.122192 10 1 0 -4.152588 1.700486 -2.740190 11 1 0 -5.350254 0.780214 -1.845113 12 1 0 -2.766714 2.012319 -0.742965 13 6 0 -3.082634 1.296973 1.778145 14 1 0 -2.046745 1.554280 1.543190 15 1 0 -3.610721 2.220799 2.033688 16 1 0 -3.098141 0.654011 2.660128 17 6 0 -5.221138 0.283182 0.992393 18 1 0 -5.233595 -0.457043 1.795805 19 1 0 -5.722896 1.179105 1.368252 20 1 0 -5.826397 -0.101902 0.168878 21 6 0 -4.496653 -2.256432 -1.039636 22 1 0 -3.898109 -3.112249 -1.394847 23 1 0 -4.876440 -2.523405 -0.054095 24 1 0 -5.304514 -2.136284 -1.765294 25 6 0 -2.650289 -1.692214 1.270994 26 1 0 -3.389766 -1.581072 2.068723 27 1 0 -2.783208 -2.706299 0.882846 28 6 0 -1.236585 -1.586440 1.875012 29 1 0 -1.122254 -0.626142 2.384093 30 1 0 -1.160083 -2.358679 2.650391 31 6 0 0.736450 -0.748311 0.645319 32 1 0 0.573119 0.170595 1.211657 33 6 0 -0.113916 -1.762851 0.878571 34 6 0 -0.021609 -3.118438 0.235154 35 1 0 -0.876509 -3.317399 -0.424657 36 1 0 0.881311 -3.243523 -0.362609 37 1 0 -0.029049 -3.905789 0.997697 38 6 0 1.940084 -0.711845 -0.245452 39 1 0 1.832741 0.113598 -0.961631 40 7 0 -5.665941 4.311433 0.547697 41 1 0 -4.412109 2.494213 -0.326191 42 1 0 2.026591 -1.626554 -0.836647 43 6 0 3.231285 -0.476642 0.563554 44 1 0 3.094972 0.401237 1.203647 45 1 0 3.380600 -1.333235 1.233512 46 6 0 4.461188 -0.288300 -0.289008 47 6 0 4.887892 -1.482717 -1.095028 48 1 0 5.890449 -1.382623 -1.508352 49 1 0 4.878301 -2.382113 -0.472021 50 1 0 4.204672 -1.667648 -1.930517 51 6 0 5.098140 0.893256 -0.276428 52 1 0 4.715930 1.678348 0.372750 53 6 0 6.312845 1.262468 -1.048610 54 1 0 6.179095 2.211837 -1.568606 55 1 0 6.613060 0.507929 -1.772242 56 17 0 7.732241 1.515348 0.049493 57 1 0 -6.612062 4.323844 0.179208 58 1 0 -5.741320 4.527259 1.537202 59 1 0 -5.182266 5.095263 0.121111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715323 0.0742806 0.0684505 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0558855898 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000115 0.000020 0.000056 Rot= 1.000000 -0.000003 0.000003 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702449 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10137646D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73602554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146161 0.000294857 0.000086053 2 6 0.000275290 0.000286098 0.000164187 3 6 0.000041610 -0.000050573 -0.000249744 4 6 0.000946505 0.000632006 0.000907383 5 6 -0.000032925 0.000127640 -0.000233354 6 6 0.000262666 -0.000147605 0.000149983 7 1 -0.000210728 -0.000090897 0.000005244 8 1 -0.000887447 -0.000324383 -0.000089484 9 1 -0.000062016 -0.000277958 -0.000559805 10 1 -0.000043441 -0.000056183 0.000028273 11 1 0.000004621 -0.000013273 -0.000019088 12 1 -0.000111653 -0.000056973 -0.000003635 13 6 0.000177099 -0.000021095 0.000043386 14 1 -0.000380386 -0.000141292 0.000092645 15 1 0.000043668 -0.000164685 -0.000088832 16 1 0.000088803 0.000130453 -0.000075904 17 6 -0.000211389 0.000278033 0.000169188 18 1 -0.000032196 -0.000060060 0.000050435 19 1 0.000214751 -0.000238217 -0.000080034 20 1 -0.000065749 -0.000112630 -0.000131344 21 6 -0.000370531 0.000239040 -0.000130175 22 1 0.000254747 -0.000295354 -0.000145838 23 1 -0.000015200 0.000024720 0.000022365 24 1 0.000048497 -0.000003767 0.000165086 25 6 0.000009984 -0.000048304 -0.000108361 26 1 0.000008171 0.000021097 -0.000005694 27 1 -0.000015441 0.000016420 0.000011014 28 6 -0.000020490 0.000028952 -0.000015305 29 1 0.000003514 0.000015137 0.000002527 30 1 0.000008439 0.000013875 0.000002995 31 6 -0.000007502 -0.000032909 0.000000576 32 1 0.000010998 -0.000019405 -0.000002241 33 6 -0.000001254 0.000047125 0.000065828 34 6 -0.000008155 -0.000341292 -0.000123929 35 1 0.000346585 0.000037318 0.000279656 36 1 -0.000448434 0.000069159 0.000250689 37 1 0.000045475 0.000262250 -0.000367339 38 6 -0.000001239 -0.000058364 -0.000015859 39 1 -0.000009707 -0.000032533 0.000047110 40 7 -0.000536781 0.000072370 0.000339128 41 1 -0.000064425 0.000051742 -0.000077610 42 1 0.000004835 0.000052321 0.000015778 43 6 -0.000025721 0.000040058 -0.000000180 44 1 0.000009623 -0.000026880 -0.000001404 45 1 0.000007172 -0.000022247 -0.000008496 46 6 -0.000016772 -0.000053835 -0.000025464 47 6 -0.000027693 0.000400004 0.000186994 48 1 0.000429863 0.000061082 -0.000175242 49 1 -0.000024641 -0.000436058 0.000415371 50 1 -0.000416587 -0.000062809 -0.000384124 51 6 0.000034676 0.000001574 -0.000015592 52 1 -0.000020470 0.000072318 0.000020130 53 6 0.000101649 -0.000022609 0.000002350 54 1 0.000020557 0.000054870 0.000001974 55 1 0.000003718 0.000003864 -0.000030398 56 17 0.000040754 -0.000005904 -0.000038163 57 1 0.000557974 0.000043794 0.000287858 58 1 0.000012949 -0.000091852 -0.000764168 59 1 -0.000092381 -0.000068230 0.000152594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946505 RMS 0.000218589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 20 Point Number: 289 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15436 NET REACTION COORDINATE UP TO THIS POINT = 45.77416 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.800305 0.666738 0.586627 2 6 0 -2.886680 -0.669506 0.149432 3 6 0 -3.577477 -1.108746 -1.036132 4 6 0 -3.466440 -0.279430 -2.236074 5 6 0 -4.284461 1.023167 -1.894709 6 6 0 -3.785673 1.632502 -0.600216 7 1 0 -1.939839 -0.196646 -0.137188 8 1 0 -2.432495 0.020595 -2.417145 9 1 0 -3.880597 -0.761288 -3.124453 10 1 0 -4.152297 1.701849 -2.740423 11 1 0 -5.349506 0.780709 -1.846325 12 1 0 -2.767241 2.013057 -0.741878 13 6 0 -3.083875 1.296216 1.778828 14 1 0 -2.048939 1.552622 1.543838 15 1 0 -3.611711 2.219826 2.033243 16 1 0 -3.098420 0.654526 2.661266 17 6 0 -5.222145 0.282060 0.991603 18 1 0 -5.235095 -0.459669 1.793927 19 1 0 -5.722800 1.176698 1.368838 20 1 0 -5.826537 -0.102717 0.166727 21 6 0 -4.495307 -2.256104 -1.042628 22 1 0 -3.893443 -3.111730 -1.397340 23 1 0 -4.875931 -2.523495 -0.057530 24 1 0 -5.302237 -2.136817 -1.768606 25 6 0 -2.650752 -1.691708 1.270161 26 1 0 -3.391214 -1.581336 2.067015 27 1 0 -2.782637 -2.705662 0.881449 28 6 0 -1.238051 -1.584915 1.876038 29 1 0 -1.124574 -0.623870 2.384104 30 1 0 -1.162263 -2.356203 2.652518 31 6 0 0.737185 -0.748463 0.648415 32 1 0 0.574744 0.170356 1.215165 33 6 0 -0.114477 -1.762136 0.880993 34 6 0 -0.023471 -3.116971 0.235981 35 1 0 -0.875224 -3.312008 -0.427518 36 1 0 0.880751 -3.242421 -0.357851 37 1 0 -0.035600 -3.905861 0.995316 38 6 0 1.940107 -0.711963 -0.243379 39 1 0 1.831363 0.113564 -0.959020 40 7 0 -5.670159 4.307986 0.548826 41 1 0 -4.413527 2.494420 -0.327094 42 1 0 2.025589 -1.626137 -0.835063 43 6 0 3.232801 -0.476703 0.563367 44 1 0 3.097581 0.400729 1.204148 45 1 0 3.383361 -1.333562 1.232691 46 6 0 4.462088 -0.288185 -0.290750 47 6 0 4.888473 -1.485297 -1.092763 48 1 0 5.877476 -1.374573 -1.537001 49 1 0 4.911499 -2.376138 -0.455855 50 1 0 4.183551 -1.694309 -1.905498 51 6 0 5.098831 0.893756 -0.279627 52 1 0 4.715742 1.679658 0.368400 53 6 0 6.314394 1.263829 -1.050483 54 1 0 6.181419 2.214745 -1.568001 55 1 0 6.614907 0.511008 -1.775779 56 17 0 7.733344 1.514223 0.048835 57 1 0 -6.615095 4.319092 0.180500 58 1 0 -5.747133 4.523423 1.536861 59 1 0 -5.188017 5.093790 0.124171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3716637 0.0742552 0.0684384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0179543154 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000086 -0.000022 -0.000005 Rot= 1.000000 0.000002 0.000004 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702968 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10208643D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73547678D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158195 -0.000247266 -0.000144382 2 6 -0.000047323 -0.000193286 -0.000095707 3 6 -0.000058855 0.000015206 0.000179052 4 6 -0.000932755 -0.000551473 -0.000934158 5 6 0.000064910 -0.000111257 0.000303953 6 6 -0.000318938 0.000121839 -0.000216262 7 1 0.000075137 0.000031320 -0.000010751 8 1 0.000845847 0.000308455 0.000098542 9 1 0.000061408 0.000271241 0.000569750 10 1 0.000053594 0.000084105 -0.000054950 11 1 -0.000023391 0.000000563 0.000011526 12 1 0.000094976 0.000037694 0.000019621 13 6 -0.000114419 -0.000025029 0.000022562 14 1 0.000311069 0.000132319 -0.000053020 15 1 -0.000084099 0.000174635 0.000082681 16 1 -0.000087478 -0.000116585 0.000051162 17 6 0.000215362 -0.000355724 -0.000143337 18 1 0.000041560 0.000039669 -0.000050399 19 1 -0.000254614 0.000288307 0.000067211 20 1 0.000037489 0.000107731 0.000101454 21 6 0.000569262 -0.000298582 -0.000008079 22 1 -0.000330313 0.000341585 0.000134163 23 1 0.000021588 -0.000046009 0.000031089 24 1 -0.000120349 0.000043741 -0.000141632 25 6 -0.000012571 0.000046428 0.000028993 26 1 -0.000015434 0.000000865 0.000031327 27 1 0.000001172 0.000001968 -0.000010843 28 6 0.000040647 0.000041293 0.000082584 29 1 0.000003187 -0.000056252 -0.000012581 30 1 0.000002763 0.000023611 -0.000033466 31 6 -0.000038451 0.000002685 0.000082885 32 1 -0.000000793 -0.000020961 0.000000936 33 6 0.000067358 0.000096334 0.000024116 34 6 -0.000022729 0.000224987 -0.000043105 35 1 -0.000137064 -0.000064164 -0.000076259 36 1 0.000133444 -0.000042089 -0.000149432 37 1 0.000012591 -0.000137136 0.000203546 38 6 0.000006594 0.000033974 0.000083678 39 1 0.000004993 0.000047908 -0.000032119 40 7 0.000400226 0.000032797 -0.000297360 41 1 0.000117542 -0.000053469 0.000062215 42 1 -0.000006432 -0.000087241 -0.000030933 43 6 0.000050708 0.000004585 -0.000033283 44 1 -0.000006861 0.000027716 0.000010675 45 1 0.000000487 -0.000015948 0.000016914 46 6 0.000049523 -0.000005628 -0.000057147 47 6 -0.000018913 -0.000069478 -0.000011149 48 1 -0.000128556 0.000035512 0.000111455 49 1 0.000033764 0.000076265 -0.000068889 50 1 0.000115994 0.000042081 0.000057937 51 6 -0.000053688 -0.000035938 -0.000000329 52 1 -0.000001524 -0.000061985 -0.000014588 53 6 -0.000014890 0.000025316 -0.000024639 54 1 -0.000000410 -0.000025746 -0.000008288 55 1 0.000001568 -0.000014165 -0.000001275 56 17 0.000021206 -0.000059706 -0.000022407 57 1 -0.000386737 0.000016108 -0.000219670 58 1 -0.000013722 0.000029680 0.000532241 59 1 -0.000066470 -0.000113403 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934158 RMS 0.000186322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 20 Point Number: 290 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15284 NET REACTION COORDINATE UP TO THIS POINT = 45.92701 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802030 0.666835 0.585639 2 6 0 -2.886195 -0.668805 0.149493 3 6 0 -3.576081 -1.108071 -1.036384 4 6 0 -3.465375 -0.278808 -2.237106 5 6 0 -4.284875 1.023099 -1.894732 6 6 0 -3.787731 1.633128 -0.600884 7 1 0 -1.939537 -0.195117 -0.136419 8 1 0 -2.428766 0.024310 -2.413770 9 1 0 -3.879626 -0.759638 -3.123662 10 1 0 -4.152307 1.702487 -2.740387 11 1 0 -5.349919 0.779835 -1.847254 12 1 0 -2.769008 2.014369 -0.741496 13 6 0 -3.087028 1.297699 1.779246 14 1 0 -2.051134 1.555845 1.545600 15 1 0 -3.616696 2.221248 2.033890 16 1 0 -3.103210 0.654681 2.661286 17 6 0 -5.223548 0.281366 0.989900 18 1 0 -5.236268 -0.459825 1.792403 19 1 0 -5.727298 1.176531 1.365760 20 1 0 -5.827329 -0.103462 0.164971 21 6 0 -4.492693 -2.256100 -1.043459 22 1 0 -3.893151 -3.110408 -1.398880 23 1 0 -4.873716 -2.524909 -0.058833 24 1 0 -5.299762 -2.136292 -1.769851 25 6 0 -2.650679 -1.690246 1.271072 26 1 0 -3.390442 -1.578464 2.068492 27 1 0 -2.784274 -2.704228 0.883120 28 6 0 -1.237282 -1.585046 1.876291 29 1 0 -1.123195 -0.625010 2.385889 30 1 0 -1.161668 -2.357534 2.651421 31 6 0 0.738003 -0.747380 0.649972 32 1 0 0.575856 0.170119 1.218663 33 6 0 -0.114052 -1.761005 0.880392 34 6 0 -0.022866 -3.115800 0.235219 35 1 0 -0.890275 -3.324852 -0.402767 36 1 0 0.865716 -3.232275 -0.383402 37 1 0 -0.003719 -3.902215 0.997272 38 6 0 1.940712 -0.710130 -0.242084 39 1 0 1.832863 0.117261 -0.955921 40 7 0 -5.674044 4.306957 0.551054 41 1 0 -4.415302 2.494383 -0.326456 42 1 0 2.024447 -1.623675 -0.835453 43 6 0 3.234378 -0.478283 0.564021 44 1 0 3.100736 0.398162 1.206582 45 1 0 3.384506 -1.336643 1.231633 46 6 0 4.462985 -0.289253 -0.290981 47 6 0 4.891468 -1.486606 -1.090626 48 1 0 5.870719 -1.365033 -1.552881 49 1 0 4.938973 -2.371678 -0.446608 50 1 0 4.175488 -1.712240 -1.889231 51 6 0 5.098391 0.893332 -0.280837 52 1 0 4.714208 1.678742 0.366891 53 6 0 6.314022 1.264290 -1.051443 54 1 0 6.181551 2.215956 -1.567657 55 1 0 6.614325 0.512396 -1.777881 56 17 0 7.733459 1.512326 0.047963 57 1 0 -6.618210 4.318382 0.178121 58 1 0 -5.754964 4.519299 1.540562 59 1 0 -5.190657 5.093495 0.129686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3717619 0.0742345 0.0684260 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8897915271 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000058 0.000121 Rot= 1.000000 -0.000008 -0.000003 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703064 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10318781D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73666155D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173148 0.000281654 0.000264758 2 6 -0.000100973 0.000096937 0.000037159 3 6 0.000030579 0.000019423 -0.000134684 4 6 0.000966411 0.000587556 0.000863369 5 6 -0.000071296 0.000124289 -0.000394451 6 6 0.000332042 -0.000124197 0.000206006 7 1 0.000041367 0.000048077 0.000027883 8 1 -0.000877181 -0.000317846 -0.000099713 9 1 -0.000047406 -0.000234026 -0.000514659 10 1 -0.000066584 -0.000118493 0.000102513 11 1 0.000065120 0.000004800 -0.000017976 12 1 -0.000112853 -0.000041736 -0.000010282 13 6 -0.000063627 0.000078605 -0.000041995 14 1 -0.000336129 -0.000108764 0.000101074 15 1 0.000172077 -0.000332612 -0.000111555 16 1 0.000077581 0.000150306 -0.000147599 17 6 -0.000309190 0.000414782 0.000078498 18 1 -0.000031008 -0.000040882 0.000061238 19 1 0.000341605 -0.000391115 -0.000111773 20 1 -0.000001915 -0.000107489 -0.000055518 21 6 -0.000537916 0.000413810 0.000097688 22 1 0.000464104 -0.000552918 -0.000248019 23 1 0.000021994 0.000056544 0.000010032 24 1 -0.000014312 0.000042688 0.000093690 25 6 0.000030828 0.000010782 0.000011141 26 1 0.000022687 0.000006654 -0.000030092 27 1 -0.000006674 -0.000005271 0.000022549 28 6 -0.000052745 -0.000008213 -0.000074168 29 1 0.000002825 0.000033541 0.000010799 30 1 0.000006699 -0.000038393 0.000026819 31 6 0.000084506 0.000023961 -0.000072046 32 1 0.000007849 0.000078033 0.000015107 33 6 -0.000111369 -0.000101675 0.000009582 34 6 0.000027084 0.000149679 0.000189354 35 1 -0.000231005 0.000001930 -0.000139944 36 1 0.000196174 0.000043824 -0.000101025 37 1 0.000008096 -0.000138287 0.000136665 38 6 -0.000018982 -0.000031917 -0.000070046 39 1 -0.000005739 -0.000045348 0.000015271 40 7 -0.000488190 -0.000071977 0.000234958 41 1 -0.000101038 0.000086928 -0.000041028 42 1 0.000011336 0.000111057 0.000034825 43 6 0.000014746 -0.000031071 0.000050814 44 1 0.000002122 -0.000009202 -0.000002077 45 1 -0.000004313 0.000023987 -0.000016616 46 6 -0.000035024 0.000001540 0.000040238 47 6 0.000046426 -0.000214326 -0.000034024 48 1 -0.000074957 -0.000077285 0.000044839 49 1 -0.000058656 0.000158159 -0.000178911 50 1 0.000186536 0.000037391 0.000148744 51 6 0.000069330 0.000017089 -0.000089777 52 1 0.000007605 0.000052595 0.000025832 53 6 -0.000028930 -0.000008416 -0.000022404 54 1 -0.000020937 -0.000009948 0.000014976 55 1 -0.000013510 0.000035674 0.000037395 56 17 -0.000015738 -0.000060306 -0.000032772 57 1 0.000375371 0.000018733 0.000207082 58 1 0.000016417 -0.000055906 -0.000485625 59 1 0.000035529 0.000066590 0.000057882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966411 RMS 0.000200348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 20 Point Number: 291 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15656 NET REACTION COORDINATE UP TO THIS POINT = 46.08357 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802459 0.667416 0.586306 2 6 0 -2.886794 -0.667903 0.150020 3 6 0 -3.575353 -1.107292 -1.036584 4 6 0 -3.463205 -0.277360 -2.236166 5 6 0 -4.283646 1.023860 -1.895598 6 6 0 -3.787640 1.633650 -0.600165 7 1 0 -1.939691 -0.193489 -0.134504 8 1 0 -2.429233 0.024063 -2.415314 9 1 0 -3.875352 -0.759241 -3.125219 10 1 0 -4.151552 1.702968 -2.740788 11 1 0 -5.348261 0.779612 -1.848637 12 1 0 -2.769617 2.016048 -0.740250 13 6 0 -3.087754 1.297283 1.778999 14 1 0 -2.052353 1.553858 1.545335 15 1 0 -3.615607 2.220724 2.032963 16 1 0 -3.103188 0.655502 2.661263 17 6 0 -5.224077 0.281110 0.989742 18 1 0 -5.237106 -0.461940 1.790823 19 1 0 -5.725254 1.174721 1.368148 20 1 0 -5.827726 -0.102582 0.164044 21 6 0 -4.492104 -2.255556 -1.045184 22 1 0 -3.888333 -3.110430 -1.400389 23 1 0 -4.873511 -2.524190 -0.060842 24 1 0 -5.298394 -2.136240 -1.772186 25 6 0 -2.651388 -1.689130 1.271846 26 1 0 -3.389976 -1.575505 2.069957 27 1 0 -2.787287 -2.703328 0.885369 28 6 0 -1.237514 -1.585229 1.875987 29 1 0 -1.122907 -0.625929 2.387000 30 1 0 -1.161527 -2.358916 2.650078 31 6 0 0.737161 -0.745991 0.648342 32 1 0 0.574688 0.172335 1.216333 33 6 0 -0.114537 -1.760128 0.879643 34 6 0 -0.020755 -3.115853 0.237549 35 1 0 -0.906928 -3.343206 -0.370025 36 1 0 0.849704 -3.219265 -0.410272 37 1 0 0.037380 -3.898489 1.003591 38 6 0 1.940609 -0.708170 -0.242927 39 1 0 1.833830 0.120695 -0.955079 40 7 0 -5.677587 4.304196 0.551789 41 1 0 -4.417257 2.494423 -0.327108 42 1 0 2.025072 -1.620160 -0.838033 43 6 0 3.234116 -0.478632 0.564440 44 1 0 3.101153 0.397387 1.207783 45 1 0 3.382848 -1.337840 1.231186 46 6 0 4.463282 -0.290032 -0.289962 47 6 0 4.893369 -1.487240 -1.089609 48 1 0 5.879606 -1.371351 -1.536456 49 1 0 4.924719 -2.375430 -0.451107 50 1 0 4.188891 -1.703185 -1.899373 51 6 0 5.098268 0.892885 -0.280704 52 1 0 4.714337 1.678855 0.366799 53 6 0 6.313441 1.263527 -1.051863 54 1 0 6.180533 2.215157 -1.567887 55 1 0 6.613206 0.511744 -1.778450 56 17 0 7.733353 1.511119 0.047014 57 1 0 -6.621046 4.315094 0.178733 58 1 0 -5.759405 4.516591 1.540509 59 1 0 -5.194287 5.091845 0.131421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719456 0.0742285 0.0684276 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9368203856 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000058 -0.000002 0.000036 Rot= 1.000000 -0.000004 0.000000 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702870 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10431863D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73646367D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131346 -0.000199873 -0.000286752 2 6 0.000240021 0.000000215 0.000054430 3 6 0.000000499 -0.000026292 0.000089622 4 6 -0.000842026 -0.000479731 -0.000756474 5 6 0.000099322 -0.000110513 0.000409240 6 6 -0.000333283 0.000124634 -0.000229791 7 1 -0.000154493 -0.000092864 -0.000039113 8 1 0.000781115 0.000280987 0.000102971 9 1 0.000028996 0.000202172 0.000464421 10 1 0.000068185 0.000140499 -0.000135252 11 1 -0.000084932 0.000000205 0.000008923 12 1 0.000061759 0.000007028 0.000022835 13 6 0.000175044 -0.000093859 0.000076657 14 1 0.000195973 0.000092636 -0.000039809 15 1 -0.000195736 0.000286755 0.000097691 16 1 -0.000062393 -0.000124743 0.000122305 17 6 0.000248139 -0.000408054 -0.000074660 18 1 0.000047337 0.000033876 -0.000035892 19 1 -0.000337700 0.000388653 0.000108387 20 1 -0.000014250 0.000063323 0.000005766 21 6 0.000728044 -0.000479080 -0.000249987 22 1 -0.000560290 0.000623115 0.000252326 23 1 -0.000016610 -0.000079362 0.000071512 24 1 -0.000017942 0.000003560 -0.000045118 25 6 -0.000049978 0.000018208 0.000021938 26 1 -0.000020844 0.000000213 0.000024151 27 1 -0.000005725 0.000019923 -0.000020175 28 6 0.000056697 -0.000006152 0.000055518 29 1 0.000003451 0.000006918 -0.000011628 30 1 -0.000016810 0.000030561 -0.000009358 31 6 -0.000106394 0.000045481 0.000066495 32 1 -0.000022677 -0.000151599 -0.000081492 33 6 0.000124849 0.000122784 -0.000058533 34 6 -0.000081482 -0.000553885 -0.000126112 35 1 0.000634529 0.000108198 0.000348379 36 1 -0.000418859 -0.000037216 0.000321703 37 1 -0.000058181 0.000416352 -0.000550559 38 6 -0.000001717 0.000121257 0.000035074 39 1 0.000002280 0.000002436 -0.000001230 40 7 0.000209216 0.000176456 -0.000179692 41 1 0.000141078 -0.000101543 0.000011430 42 1 -0.000006620 -0.000094873 -0.000040407 43 6 0.000004979 -0.000002759 -0.000003829 44 1 -0.000001538 -0.000028095 -0.000022721 45 1 0.000005732 0.000008097 -0.000009813 46 6 0.000048401 0.000033867 0.000013134 47 6 0.000027692 0.000413676 0.000246888 48 1 0.000426144 0.000062921 -0.000156142 49 1 -0.000041327 -0.000419050 0.000384489 50 1 -0.000446829 -0.000050119 -0.000418240 51 6 -0.000082693 -0.000009511 0.000078692 52 1 0.000005208 -0.000049547 -0.000053075 53 6 -0.000001652 0.000003139 0.000029923 54 1 0.000013591 0.000034719 -0.000011451 55 1 0.000003251 -0.000032204 -0.000028255 56 17 0.000008899 -0.000032374 -0.000042620 57 1 -0.000106884 0.000032018 -0.000067956 58 1 -0.000013834 -0.000011162 0.000159957 59 1 -0.000155385 -0.000230423 0.000101276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842026 RMS 0.000221769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 20 Point Number: 292 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15669 NET REACTION COORDINATE UP TO THIS POINT = 46.24025 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803098 0.667789 0.585363 2 6 0 -2.885789 -0.666920 0.150426 3 6 0 -3.573997 -1.106617 -1.036229 4 6 0 -3.462469 -0.277248 -2.236693 5 6 0 -4.283682 1.023928 -1.895670 6 6 0 -3.788811 1.634271 -0.600998 7 1 0 -1.939631 -0.192603 -0.135066 8 1 0 -2.426072 0.026594 -2.412178 9 1 0 -3.874929 -0.758608 -3.124085 10 1 0 -4.150393 1.703431 -2.741209 11 1 0 -5.348616 0.779901 -1.849806 12 1 0 -2.770574 2.016923 -0.740449 13 6 0 -3.089206 1.298828 1.779613 14 1 0 -2.053322 1.556680 1.546720 15 1 0 -3.619187 2.222513 2.033576 16 1 0 -3.105905 0.655878 2.661722 17 6 0 -5.224719 0.281041 0.988330 18 1 0 -5.237297 -0.460482 1.790567 19 1 0 -5.729510 1.175574 1.364442 20 1 0 -5.827334 -0.104129 0.162550 21 6 0 -4.490214 -2.254886 -1.044378 22 1 0 -3.891086 -3.108607 -1.400484 23 1 0 -4.871581 -2.524571 -0.060041 24 1 0 -5.297099 -2.134355 -1.770643 25 6 0 -2.650544 -1.688025 1.272361 26 1 0 -3.388984 -1.574254 2.070629 27 1 0 -2.786796 -2.702073 0.885627 28 6 0 -1.236281 -1.584404 1.875953 29 1 0 -1.121084 -0.624099 2.385241 30 1 0 -1.161086 -2.356892 2.651342 31 6 0 0.736843 -0.746041 0.646087 32 1 0 0.571858 0.172735 1.211704 33 6 0 -0.113175 -1.760966 0.879585 34 6 0 -0.017955 -3.117357 0.238942 35 1 0 -0.900549 -3.344137 -0.370590 36 1 0 0.853232 -3.220895 -0.406005 37 1 0 0.038373 -3.899683 1.002598 38 6 0 1.940889 -0.707771 -0.244376 39 1 0 1.834667 0.121335 -0.956239 40 7 0 -5.682153 4.302795 0.553876 41 1 0 -4.418169 2.494353 -0.327138 42 1 0 2.026172 -1.619739 -0.839862 43 6 0 3.233516 -0.478284 0.564431 44 1 0 3.099665 0.397455 1.207650 45 1 0 3.381590 -1.337534 1.231106 46 6 0 4.463566 -0.290042 -0.288403 47 6 0 4.892215 -1.487293 -1.089390 48 1 0 5.895569 -1.388483 -1.504774 49 1 0 4.883390 -2.384357 -0.460482 50 1 0 4.206490 -1.677181 -1.923682 51 6 0 5.098207 0.892852 -0.279512 52 1 0 4.713822 1.679249 0.366748 53 6 0 6.313143 1.262211 -1.051543 54 1 0 6.180550 2.213489 -1.568462 55 1 0 6.611511 0.509228 -1.777720 56 17 0 7.733970 1.510089 0.046238 57 1 0 -6.625852 4.312268 0.180617 58 1 0 -5.764139 4.515099 1.542912 59 1 0 -5.199948 5.090256 0.133042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3720337 0.0742205 0.0684229 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8875029397 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000119 0.000055 0.000010 Rot= 1.000000 -0.000015 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703120 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10245940D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73609103D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100181 0.000267943 0.000331168 2 6 -0.000201436 0.000001047 -0.000053072 3 6 -0.000002959 -0.000005602 -0.000064382 4 6 0.000817713 0.000498847 0.000649646 5 6 -0.000027285 0.000125133 -0.000386020 6 6 0.000270944 -0.000139920 0.000167417 7 1 0.000199240 0.000110806 0.000045317 8 1 -0.000757271 -0.000265112 -0.000091077 9 1 -0.000022406 -0.000174053 -0.000379843 10 1 -0.000066671 -0.000138273 0.000147326 11 1 0.000066876 -0.000015771 -0.000009231 12 1 -0.000056319 -0.000006449 -0.000012293 13 6 -0.000255669 0.000118290 -0.000025799 14 1 -0.000193128 -0.000037665 0.000073053 15 1 0.000214147 -0.000396281 -0.000105178 16 1 0.000056116 0.000164216 -0.000159745 17 6 -0.000289867 0.000404398 0.000087029 18 1 -0.000042241 -0.000049318 0.000038492 19 1 0.000352506 -0.000408599 -0.000162527 20 1 0.000017634 -0.000058035 0.000024755 21 6 -0.000679949 0.000547767 0.000278674 22 1 0.000629042 -0.000753969 -0.000338487 23 1 0.000043887 0.000082106 -0.000037637 24 1 -0.000096972 0.000047603 0.000019302 25 6 0.000068104 0.000022738 -0.000058537 26 1 0.000005230 0.000011464 0.000003369 27 1 0.000011107 -0.000006417 0.000009544 28 6 0.000034236 0.000019028 -0.000011488 29 1 -0.000009580 -0.000088277 -0.000011528 30 1 0.000042966 0.000044588 -0.000037902 31 6 -0.000052640 -0.000113878 -0.000082526 32 1 0.000031058 0.000133027 0.000087558 33 6 -0.000022354 0.000041183 0.000055488 34 6 0.000226294 0.000469481 -0.000050574 35 1 -0.000421476 -0.000105035 -0.000299777 36 1 0.000231937 -0.000020488 -0.000141080 37 1 -0.000033189 -0.000336912 0.000492435 38 6 0.000006504 -0.000057470 -0.000031837 39 1 -0.000003928 0.000015867 -0.000025623 40 7 -0.000229218 -0.000150416 0.000096905 41 1 -0.000075988 0.000107231 -0.000014711 42 1 0.000005544 0.000013288 0.000025435 43 6 -0.000049458 -0.000003001 -0.000020664 44 1 -0.000006361 0.000085230 0.000042059 45 1 -0.000006870 -0.000029058 0.000037364 46 6 -0.000030040 -0.000116050 -0.000025953 47 6 0.000021271 -0.000264465 -0.000202533 48 1 -0.000462729 0.000022080 0.000174435 49 1 0.000070423 0.000284775 -0.000221888 50 1 0.000293315 0.000031291 0.000283051 51 6 0.000070644 -0.000022274 -0.000028337 52 1 -0.000015011 0.000068376 0.000071660 53 6 0.000037337 -0.000049079 -0.000026459 54 1 0.000010830 -0.000024381 -0.000003632 55 1 0.000007749 0.000027135 0.000033084 56 17 -0.000002520 -0.000037469 -0.000068031 57 1 0.000123214 0.000031457 0.000060625 58 1 0.000005519 -0.000024029 -0.000137321 59 1 0.000041970 0.000101352 -0.000009503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817713 RMS 0.000207980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 20 Point Number: 293 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15297 NET REACTION COORDINATE UP TO THIS POINT = 46.39323 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803848 0.667877 0.586419 2 6 0 -2.885678 -0.666438 0.150119 3 6 0 -3.572979 -1.106139 -1.037015 4 6 0 -3.460500 -0.275795 -2.236313 5 6 0 -4.282540 1.024467 -1.895919 6 6 0 -3.788691 1.634317 -0.599820 7 1 0 -1.938779 -0.190503 -0.133192 8 1 0 -2.426518 0.026731 -2.414264 9 1 0 -3.871585 -0.757846 -3.125617 10 1 0 -4.150197 1.704088 -2.740645 11 1 0 -5.347048 0.779007 -1.850311 12 1 0 -2.770815 2.017864 -0.738557 13 6 0 -3.091084 1.298110 1.780168 14 1 0 -2.055802 1.557052 1.547493 15 1 0 -3.620816 2.220216 2.034846 16 1 0 -3.105936 0.655311 2.661642 17 6 0 -5.225473 0.280010 0.988335 18 1 0 -5.238616 -0.462818 1.789664 19 1 0 -5.728065 1.173357 1.365530 20 1 0 -5.827868 -0.104495 0.162209 21 6 0 -4.489054 -2.255028 -1.046462 22 1 0 -3.884195 -3.109577 -1.401843 23 1 0 -4.870528 -2.524173 -0.062371 24 1 0 -5.295197 -2.135947 -1.773790 25 6 0 -2.649543 -1.688416 1.271068 26 1 0 -3.388863 -1.576790 2.068934 27 1 0 -2.783033 -2.702429 0.883218 28 6 0 -1.236051 -1.582505 1.875588 29 1 0 -1.122234 -0.622107 2.384354 30 1 0 -1.159351 -2.353964 2.651501 31 6 0 0.736503 -0.744485 0.645442 32 1 0 0.572541 0.175442 1.210302 33 6 0 -0.112993 -1.759225 0.879992 34 6 0 -0.017240 -3.116791 0.241370 35 1 0 -0.884798 -3.333064 -0.395017 36 1 0 0.871667 -3.232893 -0.376957 37 1 0 0.005480 -3.898993 1.008657 38 6 0 1.940872 -0.708814 -0.244434 39 1 0 1.834678 0.116907 -0.960465 40 7 0 -5.685492 4.300270 0.555281 41 1 0 -4.419409 2.494321 -0.327164 42 1 0 2.027615 -1.623525 -0.835570 43 6 0 3.231776 -0.474592 0.565242 44 1 0 3.096677 0.404467 1.204238 45 1 0 3.379429 -1.330792 1.236245 46 6 0 4.462206 -0.289568 -0.287461 47 6 0 4.888373 -1.486802 -1.089699 48 1 0 5.896698 -1.392915 -1.491757 49 1 0 4.865284 -2.386939 -0.466379 50 1 0 4.212100 -1.665830 -1.933338 51 6 0 5.099834 0.891893 -0.278822 52 1 0 4.718092 1.679626 0.367880 53 6 0 6.315016 1.258010 -1.052169 54 1 0 6.182883 2.207158 -1.573101 55 1 0 6.613480 0.502233 -1.775243 56 17 0 7.735170 1.509688 0.044983 57 1 0 -6.629232 4.310643 0.182298 58 1 0 -5.767393 4.511698 1.544542 59 1 0 -5.203439 5.088934 0.135363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3722456 0.0742126 0.0684253 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0056997047 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000011 -0.000051 0.000030 Rot= 1.000000 0.000000 0.000011 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703426 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10198550D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73555521D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050444 -0.000252963 -0.000288956 2 6 0.000270357 0.000045101 0.000077978 3 6 -0.000014117 0.000036235 0.000042982 4 6 -0.000765338 -0.000449099 -0.000648478 5 6 0.000001231 -0.000139166 0.000351267 6 6 -0.000234251 0.000161796 -0.000192878 7 1 -0.000282807 -0.000134348 -0.000049641 8 1 0.000696987 0.000247287 0.000085378 9 1 0.000024832 0.000191667 0.000378523 10 1 0.000059935 0.000143860 -0.000146177 11 1 -0.000019722 0.000027714 0.000013611 12 1 0.000006699 -0.000017251 0.000020346 13 6 0.000323718 -0.000132970 -0.000005713 14 1 0.000050816 0.000041771 -0.000015313 15 1 -0.000225274 0.000311390 0.000083925 16 1 -0.000046095 -0.000137130 0.000159721 17 6 0.000277761 -0.000411093 -0.000058707 18 1 0.000052574 0.000057873 -0.000041127 19 1 -0.000323023 0.000375738 0.000140674 20 1 -0.000022371 0.000029632 -0.000048082 21 6 0.000899786 -0.000596909 -0.000381044 22 1 -0.000709598 0.000804162 0.000329938 23 1 -0.000040953 -0.000107074 0.000106961 24 1 0.000029830 -0.000007924 -0.000012473 25 6 -0.000068976 0.000019871 0.000096238 26 1 0.000010199 -0.000019355 -0.000028582 27 1 -0.000018105 -0.000004470 -0.000007867 28 6 -0.000067222 0.000014261 -0.000030124 29 1 0.000015082 0.000127772 0.000016810 30 1 -0.000055457 -0.000091423 0.000062876 31 6 0.000136814 0.000181667 -0.000025164 32 1 -0.000013588 -0.000118908 -0.000075876 33 6 -0.000051245 -0.000120326 -0.000031304 34 6 -0.000220553 -0.000193110 0.000351647 35 1 0.000083936 0.000087892 0.000091060 36 1 0.000122379 0.000010189 -0.000099662 37 1 0.000008269 0.000116543 -0.000245372 38 6 -0.000024047 0.000013295 -0.000030875 39 1 -0.000004547 -0.000050410 0.000040728 40 7 0.000008756 0.000228372 -0.000028819 41 1 0.000103285 -0.000081062 0.000016629 42 1 -0.000002857 0.000052651 0.000012111 43 6 0.000041930 0.000103954 0.000056309 44 1 0.000008143 -0.000108061 -0.000065982 45 1 0.000007871 0.000053324 -0.000041991 46 6 0.000020486 0.000159065 0.000072048 47 6 -0.000086760 0.000000877 0.000063963 48 1 0.000090299 -0.000071480 -0.000102111 49 1 0.000029698 0.000079388 -0.000061122 50 1 -0.000000587 -0.000038755 0.000073410 51 6 -0.000050823 -0.000018944 0.000046091 52 1 0.000025691 -0.000082069 -0.000075505 53 6 -0.000028253 -0.000035799 0.000025677 54 1 -0.000015692 0.000001202 0.000008671 55 1 -0.000002881 -0.000030019 -0.000026269 56 17 0.000104650 -0.000008004 -0.000000001 57 1 0.000056273 0.000002069 0.000030215 58 1 0.000005422 -0.000046798 -0.000130892 59 1 -0.000128125 -0.000221699 0.000140321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899786 RMS 0.000196807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 20 Point Number: 294 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15296 NET REACTION COORDINATE UP TO THIS POINT = 46.54619 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.803749 0.667139 0.585540 2 6 0 -2.885391 -0.665835 0.149650 3 6 0 -3.572217 -1.105317 -1.037969 4 6 0 -3.460609 -0.274903 -2.237596 5 6 0 -4.283222 1.025141 -1.895688 6 6 0 -3.789584 1.634843 -0.600069 7 1 0 -1.939651 -0.190527 -0.135060 8 1 0 -2.424682 0.030034 -2.412583 9 1 0 -3.872101 -0.755618 -3.125863 10 1 0 -4.150411 1.705576 -2.740454 11 1 0 -5.347715 0.779873 -1.850263 12 1 0 -2.771753 2.018429 -0.738679 13 6 0 -3.091867 1.298128 1.780762 14 1 0 -2.056695 1.558603 1.548649 15 1 0 -3.624241 2.220231 2.035329 16 1 0 -3.107456 0.654376 2.662310 17 6 0 -5.225258 0.278521 0.987115 18 1 0 -5.237794 -0.462968 1.789313 19 1 0 -5.731171 1.172403 1.362562 20 1 0 -5.826617 -0.107594 0.160727 21 6 0 -4.486878 -2.254697 -1.047386 22 1 0 -3.886457 -3.107435 -1.402976 23 1 0 -4.868891 -2.525245 -0.063454 24 1 0 -5.293252 -2.135357 -1.774291 25 6 0 -2.649580 -1.688154 1.270358 26 1 0 -3.390620 -1.578907 2.066714 27 1 0 -2.780224 -2.702123 0.881117 28 6 0 -1.237162 -1.580309 1.876827 29 1 0 -1.124024 -0.618077 2.383038 30 1 0 -1.162102 -2.350426 2.654718 31 6 0 0.737016 -0.744690 0.646457 32 1 0 0.572411 0.175830 1.209643 33 6 0 -0.112796 -1.759274 0.882678 34 6 0 -0.018860 -3.116541 0.243289 35 1 0 -0.870638 -3.315373 -0.420410 36 1 0 0.886906 -3.243571 -0.350097 37 1 0 -0.030775 -3.902539 1.006642 38 6 0 1.940830 -0.709674 -0.243899 39 1 0 1.833120 0.114466 -0.961234 40 7 0 -5.689335 4.298278 0.557524 41 1 0 -4.419885 2.494251 -0.326130 42 1 0 2.027548 -1.624950 -0.833655 43 6 0 3.232169 -0.472948 0.564524 44 1 0 3.096468 0.406946 1.201707 45 1 0 3.380586 -1.327496 1.237254 46 6 0 4.462514 -0.288766 -0.288406 47 6 0 4.887954 -1.487089 -1.089163 48 1 0 5.886907 -1.386972 -1.511615 49 1 0 4.886638 -2.381818 -0.459163 50 1 0 4.198608 -1.681113 -1.917552 51 6 0 5.101042 0.891976 -0.279752 52 1 0 4.719696 1.679917 0.366519 53 6 0 6.316689 1.256838 -1.052790 54 1 0 6.185148 2.205485 -1.574741 55 1 0 6.615111 0.500004 -1.774949 56 17 0 7.736779 1.508957 0.044515 57 1 0 -6.632625 4.306904 0.183909 58 1 0 -5.772309 4.508885 1.546526 59 1 0 -5.207957 5.087209 0.138540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723523 0.0741877 0.0684119 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9896561385 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000152 0.000016 -0.000002 Rot= 1.000000 -0.000005 0.000004 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703452 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10117019D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73529089D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030734 0.000260409 0.000215728 2 6 -0.000236475 -0.000077352 -0.000076875 3 6 0.000007418 -0.000018455 -0.000055248 4 6 0.000669831 0.000450171 0.000545084 5 6 0.000054100 0.000145903 -0.000248483 6 6 0.000127444 -0.000184390 0.000139918 7 1 0.000309241 0.000143940 0.000044400 8 1 -0.000610894 -0.000222739 -0.000061798 9 1 -0.000034686 -0.000178866 -0.000328173 10 1 -0.000053140 -0.000115923 0.000107940 11 1 -0.000044371 -0.000025941 -0.000021222 12 1 0.000041692 0.000019519 -0.000009657 13 6 -0.000342816 0.000124765 0.000050353 14 1 -0.000053700 0.000003099 0.000052126 15 1 0.000230453 -0.000361081 -0.000085821 16 1 0.000033689 0.000145972 -0.000177234 17 6 -0.000273824 0.000315544 -0.000047429 18 1 -0.000025139 -0.000065386 0.000065742 19 1 0.000244046 -0.000299753 -0.000112131 20 1 0.000042621 -0.000011851 0.000071813 21 6 -0.000789731 0.000579363 0.000372433 22 1 0.000721951 -0.000863448 -0.000375757 23 1 0.000081030 0.000100164 -0.000067485 24 1 -0.000126680 0.000083215 -0.000027896 25 6 0.000088418 -0.000048237 -0.000151382 26 1 -0.000036814 0.000040710 0.000050638 27 1 0.000003344 0.000025156 0.000017223 28 6 0.000059877 0.000064178 0.000079997 29 1 -0.000018357 -0.000141510 -0.000022085 30 1 0.000040318 0.000117409 -0.000078663 31 6 -0.000221307 -0.000190824 0.000152871 32 1 0.000001053 0.000034758 0.000030786 33 6 0.000144192 0.000223539 0.000060557 34 6 0.000135412 -0.000214777 -0.000425809 35 1 0.000294070 -0.000032007 0.000227986 36 1 -0.000549582 0.000065557 0.000310787 37 1 0.000040824 0.000159513 -0.000169205 38 6 0.000043966 -0.000010414 0.000078881 39 1 0.000014558 0.000056698 -0.000040809 40 7 -0.000011466 -0.000185008 -0.000020438 41 1 -0.000071999 0.000061943 0.000005454 42 1 -0.000009300 -0.000119260 -0.000059272 43 6 -0.000034976 -0.000019960 -0.000035545 44 1 0.000014157 0.000058415 0.000051139 45 1 0.000002838 -0.000036409 0.000000578 46 6 0.000001353 -0.000067490 -0.000048943 47 6 0.000063556 0.000305991 0.000143581 48 1 0.000294255 0.000110192 -0.000087982 49 1 -0.000023374 -0.000398482 0.000376602 50 1 -0.000384424 -0.000050370 -0.000374425 51 6 0.000085226 0.000032565 -0.000065960 52 1 -0.000022331 0.000052728 0.000014321 53 6 0.000059108 -0.000053467 -0.000044269 54 1 0.000002658 0.000020241 0.000008693 55 1 -0.000012798 0.000066521 0.000032426 56 17 0.000048003 -0.000020105 -0.000018851 57 1 -0.000068977 0.000038775 -0.000059811 58 1 -0.000004047 0.000004159 0.000144289 59 1 0.000029772 0.000102394 -0.000053684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863448 RMS 0.000204672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 20 Point Number: 295 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15570 NET REACTION COORDINATE UP TO THIS POINT = 46.70189 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.804966 0.667979 0.585628 2 6 0 -2.885479 -0.665586 0.149471 3 6 0 -3.571594 -1.104838 -1.038395 4 6 0 -3.459390 -0.273550 -2.237084 5 6 0 -4.282957 1.025774 -1.896341 6 6 0 -3.790248 1.635256 -0.599833 7 1 0 -1.938495 -0.188784 -0.132620 8 1 0 -2.425314 0.030397 -2.413775 9 1 0 -3.869385 -0.755422 -3.126975 10 1 0 -4.150670 1.706000 -2.740766 11 1 0 -5.347483 0.779630 -1.851543 12 1 0 -2.772538 2.020105 -0.737685 13 6 0 -3.093734 1.298236 1.780458 14 1 0 -2.058817 1.559836 1.548643 15 1 0 -3.625470 2.218986 2.036025 16 1 0 -3.107941 0.654371 2.661262 17 6 0 -5.226524 0.278678 0.986398 18 1 0 -5.239270 -0.463523 1.788322 19 1 0 -5.731227 1.171648 1.362747 20 1 0 -5.827553 -0.107134 0.160030 21 6 0 -4.486363 -2.254808 -1.049227 22 1 0 -3.880027 -3.108568 -1.404097 23 1 0 -4.868458 -2.524746 -0.065660 24 1 0 -5.291658 -2.136191 -1.777743 25 6 0 -2.649911 -1.687809 1.270314 26 1 0 -3.391235 -1.577803 2.066594 27 1 0 -2.780773 -2.701877 0.881669 28 6 0 -1.237760 -1.579725 1.877481 29 1 0 -1.125307 -0.618021 2.384233 30 1 0 -1.162472 -2.349546 2.655221 31 6 0 0.737782 -0.744528 0.649789 32 1 0 0.574390 0.175465 1.214382 33 6 0 -0.113202 -1.758249 0.883787 34 6 0 -0.020360 -3.114872 0.242468 35 1 0 -0.875207 -3.316338 -0.414500 36 1 0 0.880175 -3.238273 -0.356349 37 1 0 -0.024006 -3.901026 1.004605 38 6 0 1.941161 -0.709825 -0.241824 39 1 0 1.833260 0.114711 -0.958990 40 7 0 -5.692360 4.295895 0.558605 41 1 0 -4.422231 2.494048 -0.326193 42 1 0 2.025634 -1.625464 -0.831984 43 6 0 3.234206 -0.474332 0.564373 44 1 0 3.100199 0.404740 1.203270 45 1 0 3.383802 -1.329948 1.235509 46 6 0 4.463780 -0.289304 -0.290186 47 6 0 4.889372 -1.489692 -1.087495 48 1 0 5.873533 -1.376445 -1.542776 49 1 0 4.923843 -2.375799 -0.443421 50 1 0 4.176657 -1.708977 -1.891624 51 6 0 5.101410 0.892153 -0.282647 52 1 0 4.718354 1.680175 0.362634 53 6 0 6.317439 1.259159 -1.054066 54 1 0 6.185946 2.209763 -1.572415 55 1 0 6.616456 0.505241 -1.778666 56 17 0 7.737592 1.508056 0.044320 57 1 0 -6.634799 4.305878 0.181656 58 1 0 -5.778356 4.503665 1.548553 59 1 0 -5.209941 5.086673 0.143063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3724155 0.0741638 0.0683966 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8537265542 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000033 -0.000008 0.000044 Rot= 1.000000 -0.000002 -0.000002 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703569 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10323026D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73661446D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049946 -0.000195274 -0.000151593 2 6 0.000348900 0.000141501 0.000083179 3 6 -0.000044552 -0.000050168 0.000004622 4 6 -0.000606238 -0.000352573 -0.000589254 5 6 -0.000053000 -0.000103977 0.000178873 6 6 -0.000098399 0.000195373 -0.000099551 7 1 -0.000350514 -0.000163144 -0.000038053 8 1 0.000514889 0.000194782 0.000063885 9 1 0.000045354 0.000191862 0.000373290 10 1 0.000048339 0.000092366 -0.000079511 11 1 0.000079206 0.000011340 0.000018103 12 1 -0.000117425 -0.000048117 0.000010949 13 6 0.000303053 -0.000120031 -0.000006303 14 1 -0.000008326 -0.000016622 -0.000011353 15 1 -0.000222611 0.000295811 0.000067382 16 1 -0.000026150 -0.000100522 0.000110881 17 6 0.000184319 -0.000249812 0.000104807 18 1 0.000024890 0.000041438 -0.000062851 19 1 -0.000157634 0.000207877 0.000044840 20 1 -0.000062314 -0.000008361 -0.000090252 21 6 0.000904658 -0.000551144 -0.000506555 22 1 -0.000722016 0.000820031 0.000329618 23 1 -0.000082544 -0.000111831 0.000131383 24 1 0.000060534 -0.000049205 0.000074759 25 6 -0.000085306 0.000065165 0.000087251 26 1 0.000045201 -0.000021881 -0.000030488 27 1 -0.000008908 -0.000007821 -0.000014914 28 6 -0.000033687 -0.000004782 -0.000017761 29 1 0.000022455 0.000061577 0.000008646 30 1 -0.000005885 -0.000071790 0.000032609 31 6 0.000172144 0.000115744 -0.000066918 32 1 0.000012252 -0.000030284 -0.000007972 33 6 -0.000087260 -0.000057839 0.000045003 34 6 -0.000126895 0.000389873 0.000257183 35 1 -0.000302924 -0.000058581 -0.000187904 36 1 0.000438601 -0.000090195 -0.000340107 37 1 0.000007121 -0.000184900 0.000259634 38 6 -0.000049279 -0.000049590 -0.000021700 39 1 -0.000014554 -0.000044237 0.000042926 40 7 -0.000175946 0.000238225 0.000052281 41 1 0.000130609 -0.000060840 -0.000038670 42 1 0.000014754 0.000133356 0.000073281 43 6 0.000033591 0.000003837 0.000003333 44 1 -0.000016655 -0.000011524 -0.000013233 45 1 -0.000008314 -0.000005621 0.000028130 46 6 0.000003043 -0.000063679 -0.000071630 47 6 -0.000038917 -0.000353564 -0.000192278 48 1 -0.000423012 -0.000049884 0.000235308 49 1 0.000029576 0.000366810 -0.000345132 50 1 0.000482585 0.000108721 0.000374358 51 6 -0.000062681 -0.000056352 -0.000015084 52 1 -0.000004137 -0.000000384 0.000041741 53 6 0.000028559 0.000072971 -0.000000310 54 1 0.000011821 0.000006827 -0.000018725 55 1 0.000017260 -0.000069043 -0.000044728 56 17 -0.000034359 -0.000064979 -0.000035510 57 1 0.000251849 0.000011255 0.000157214 58 1 -0.000003364 -0.000060388 -0.000373391 59 1 -0.000131812 -0.000227806 0.000176263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904658 RMS 0.000205431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 20 Point Number: 296 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15553 NET REACTION COORDINATE UP TO THIS POINT = 46.85742 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805988 0.667609 0.585573 2 6 0 -2.885097 -0.664011 0.149838 3 6 0 -3.570064 -1.104053 -1.038931 4 6 0 -3.458130 -0.272728 -2.237968 5 6 0 -4.282871 1.025958 -1.896314 6 6 0 -3.791518 1.635654 -0.599625 7 1 0 -1.939711 -0.187537 -0.133593 8 1 0 -2.422619 0.033454 -2.411930 9 1 0 -3.868139 -0.753646 -3.126696 10 1 0 -4.150180 1.706973 -2.740534 11 1 0 -5.346992 0.778813 -1.852162 12 1 0 -2.774099 2.020271 -0.737147 13 6 0 -3.095789 1.298884 1.781602 14 1 0 -2.060487 1.559391 1.550528 15 1 0 -3.628759 2.220921 2.035346 16 1 0 -3.112020 0.655327 2.663135 17 6 0 -5.227520 0.277029 0.985389 18 1 0 -5.240477 -0.466329 1.785914 19 1 0 -5.733603 1.169801 1.362147 20 1 0 -5.828070 -0.107624 0.157577 21 6 0 -4.483474 -2.254357 -1.050451 22 1 0 -3.881903 -3.106042 -1.406447 23 1 0 -4.866412 -2.526383 -0.067200 24 1 0 -5.289371 -2.135183 -1.777649 25 6 0 -2.649960 -1.686026 1.270958 26 1 0 -3.390235 -1.574885 2.067799 27 1 0 -2.782954 -2.699935 0.882695 28 6 0 -1.237176 -1.580221 1.877409 29 1 0 -1.123759 -0.619571 2.386166 30 1 0 -1.162108 -2.352071 2.653359 31 6 0 0.738142 -0.743076 0.650149 32 1 0 0.574899 0.175708 1.216541 33 6 0 -0.113036 -1.757038 0.882791 34 6 0 -0.019098 -3.113663 0.242348 35 1 0 -0.893184 -3.332301 -0.383878 36 1 0 0.863109 -3.226538 -0.387059 37 1 0 0.015152 -3.896572 1.008017 38 6 0 1.941357 -0.706859 -0.240938 39 1 0 1.834207 0.120140 -0.955076 40 7 0 -5.696013 4.294601 0.559670 41 1 0 -4.422957 2.494403 -0.326660 42 1 0 2.025732 -1.620238 -0.833729 43 6 0 3.234774 -0.475236 0.565641 44 1 0 3.102271 0.403042 1.206004 45 1 0 3.383070 -1.332273 1.235376 46 6 0 4.463939 -0.290341 -0.289615 47 6 0 4.892643 -1.490451 -1.085159 48 1 0 5.873327 -1.371151 -1.543410 49 1 0 4.936817 -2.373895 -0.439758 50 1 0 4.180583 -1.716750 -1.885886 51 6 0 5.100659 0.891721 -0.283376 52 1 0 4.717799 1.679839 0.362221 53 6 0 6.316766 1.258817 -1.055285 54 1 0 6.185976 2.209937 -1.573009 55 1 0 6.615211 0.505122 -1.780658 56 17 0 7.737001 1.505782 0.043113 57 1 0 -6.637468 4.302908 0.182097 58 1 0 -5.783956 4.502529 1.548581 59 1 0 -5.214092 5.085448 0.145143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3725918 0.0741544 0.0683963 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8779330422 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000007 0.000060 0.000087 Rot= 1.000000 -0.000013 -0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703900 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10387792D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73580420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062801 0.000170967 0.000129215 2 6 -0.000419021 -0.000180170 -0.000075056 3 6 0.000087890 0.000137167 0.000046648 4 6 0.000589331 0.000374717 0.000604715 5 6 0.000048683 0.000084037 -0.000119743 6 6 0.000034026 -0.000219062 -0.000044896 7 1 0.000352208 0.000187829 0.000036167 8 1 -0.000478933 -0.000182654 -0.000061229 9 1 -0.000055112 -0.000191238 -0.000395794 10 1 -0.000046676 -0.000079318 0.000081581 11 1 -0.000048382 0.000011867 -0.000023202 12 1 0.000140438 0.000057151 0.000007384 13 6 -0.000379862 0.000156444 0.000006401 14 1 -0.000001121 0.000046973 0.000049183 15 1 0.000252999 -0.000385540 -0.000082296 16 1 0.000019949 0.000095613 -0.000114142 17 6 -0.000140813 0.000125064 -0.000190218 18 1 0.000002737 -0.000023464 0.000057222 19 1 0.000080611 -0.000127589 -0.000024249 20 1 0.000086459 0.000019371 0.000125421 21 6 -0.000787514 0.000542007 0.000571124 22 1 0.000738290 -0.000886597 -0.000384699 23 1 0.000125593 0.000113482 -0.000099938 24 1 -0.000187528 0.000116685 -0.000137510 25 6 0.000091504 -0.000027301 -0.000030845 26 1 -0.000035120 0.000023886 0.000020548 27 1 0.000000332 -0.000002181 0.000021171 28 6 -0.000018895 0.000001365 -0.000012000 29 1 -0.000001825 0.000003404 0.000004334 30 1 -0.000011424 0.000016282 -0.000000582 31 6 -0.000065688 -0.000016830 0.000053123 32 1 -0.000013461 0.000058476 -0.000001620 33 6 0.000015126 -0.000019432 -0.000038172 34 6 0.000113418 -0.000150105 -0.000094690 35 1 0.000016472 0.000030890 0.000008609 36 1 -0.000139817 0.000090704 0.000165979 37 1 0.000003599 -0.000003904 -0.000036456 38 6 0.000058037 0.000119075 0.000030901 39 1 0.000014561 0.000037376 -0.000049224 40 7 0.000121743 -0.000237043 -0.000069783 41 1 -0.000112370 0.000086683 0.000075597 42 1 -0.000018307 -0.000132849 -0.000088572 43 6 0.000063558 0.000000471 0.000017826 44 1 0.000010266 -0.000033078 -0.000021199 45 1 0.000003112 0.000029433 -0.000036604 46 6 0.000036371 0.000132100 0.000085522 47 6 0.000070325 0.000133591 0.000249692 48 1 0.000339140 -0.000040194 -0.000146378 49 1 -0.000082910 -0.000137568 0.000105974 50 1 -0.000256300 -0.000034391 -0.000214613 51 6 -0.000012918 0.000024162 -0.000005942 52 1 0.000019852 -0.000066796 -0.000077567 53 6 -0.000094024 -0.000009803 -0.000017515 54 1 -0.000026790 -0.000040253 0.000020898 55 1 -0.000023242 0.000046743 0.000046835 56 17 0.000038568 -0.000050253 -0.000007266 57 1 -0.000263191 0.000028357 -0.000177296 58 1 0.000009873 0.000024598 0.000358538 59 1 0.000073369 0.000150643 -0.000101314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886597 RMS 0.000187717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 20 Point Number: 297 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15340 NET REACTION COORDINATE UP TO THIS POINT = 47.01083 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.806852 0.668802 0.585033 2 6 0 -2.885736 -0.663755 0.150541 3 6 0 -3.569518 -1.103166 -1.038343 4 6 0 -3.456025 -0.271507 -2.236690 5 6 0 -4.281977 1.026592 -1.897199 6 6 0 -3.791973 1.636513 -0.600192 7 1 0 -1.938950 -0.185723 -0.130316 8 1 0 -2.421841 0.033952 -2.411183 9 1 0 -3.863446 -0.753696 -3.127879 10 1 0 -4.149265 1.707186 -2.741294 11 1 0 -5.346201 0.779320 -1.854027 12 1 0 -2.774614 2.023280 -0.736258 13 6 0 -3.097450 1.299423 1.780935 14 1 0 -2.061896 1.560835 1.550670 15 1 0 -3.629191 2.220309 2.035526 16 1 0 -3.113078 0.655611 2.661888 17 6 0 -5.228330 0.277836 0.984154 18 1 0 -5.240767 -0.464562 1.785725 19 1 0 -5.735265 1.170235 1.360417 20 1 0 -5.828084 -0.108336 0.157141 21 6 0 -4.483537 -2.253880 -1.051219 22 1 0 -3.876115 -3.106697 -1.407014 23 1 0 -4.866188 -2.525223 -0.068417 24 1 0 -5.288292 -2.134841 -1.780653 25 6 0 -2.650466 -1.685101 1.272239 26 1 0 -3.389725 -1.571930 2.069865 27 1 0 -2.785502 -2.699396 0.885724 28 6 0 -1.237042 -1.579750 1.877256 29 1 0 -1.122993 -0.618840 2.385743 30 1 0 -1.162087 -2.351355 2.653592 31 6 0 0.737598 -0.742402 0.647978 32 1 0 0.573094 0.177683 1.212412 33 6 0 -0.112894 -1.757002 0.882278 34 6 0 -0.016644 -3.114936 0.244903 35 1 0 -0.904565 -3.347897 -0.357415 36 1 0 0.851080 -3.216613 -0.406313 37 1 0 0.048629 -3.894633 1.012962 38 6 0 1.941858 -0.705922 -0.242709 39 1 0 1.836017 0.122420 -0.955686 40 7 0 -5.700385 4.291802 0.561775 41 1 0 -4.425749 2.494034 -0.326409 42 1 0 2.025838 -1.618881 -0.837084 43 6 0 3.235214 -0.476311 0.565121 44 1 0 3.102564 0.400843 1.206674 45 1 0 3.382546 -1.334396 1.233479 46 6 0 4.465243 -0.290891 -0.288431 47 6 0 4.894199 -1.490931 -1.084669 48 1 0 5.886704 -1.383901 -1.521828 49 1 0 4.910691 -2.380196 -0.446422 50 1 0 4.195008 -1.700079 -1.901901 51 6 0 5.100535 0.891602 -0.282647 52 1 0 4.716326 1.679681 0.361540 53 6 0 6.315983 1.258334 -1.054970 54 1 0 6.184766 2.209172 -1.572825 55 1 0 6.613370 0.504303 -1.780289 56 17 0 7.737537 1.504885 0.042308 57 1 0 -6.641633 4.301357 0.180993 58 1 0 -5.790326 4.497364 1.552168 59 1 0 -5.217259 5.084068 0.149527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3727200 0.0741395 0.0683869 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7806476674 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000006 0.000039 Rot= 1.000000 -0.000010 -0.000000 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703696 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10443314D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73730678D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090513 -0.000065260 -0.000038606 2 6 0.000546637 0.000264528 0.000104076 3 6 -0.000127025 -0.000229977 -0.000105032 4 6 -0.000537421 -0.000348584 -0.000721395 5 6 0.000000720 -0.000056238 0.000034920 6 6 -0.000009317 0.000263740 0.000148487 7 1 -0.000370071 -0.000213979 -0.000027347 8 1 0.000407717 0.000156830 0.000080107 9 1 0.000077713 0.000241700 0.000523251 10 1 0.000042941 0.000069405 -0.000086458 11 1 0.000018347 -0.000031990 0.000019585 12 1 -0.000190912 -0.000095413 -0.000008921 13 6 0.000469516 -0.000172346 -0.000034100 14 1 -0.000146770 -0.000056210 0.000012663 15 1 -0.000284271 0.000337007 0.000076732 16 1 -0.000008405 -0.000051705 0.000058242 17 6 -0.000019662 0.000093989 0.000230932 18 1 -0.000005871 -0.000021274 -0.000003629 19 1 0.000061375 -0.000048353 -0.000064057 20 1 -0.000078136 -0.000050983 -0.000140626 21 6 0.000953485 -0.000520773 -0.000741712 22 1 -0.000782543 0.000893637 0.000370490 23 1 -0.000137659 -0.000138820 0.000191710 24 1 0.000163527 -0.000073895 0.000206629 25 6 -0.000100842 0.000049806 0.000028037 26 1 0.000013451 -0.000013307 0.000005814 27 1 0.000003215 0.000025668 -0.000019427 28 6 0.000103655 0.000017349 0.000056003 29 1 -0.000017612 -0.000084934 -0.000037602 30 1 0.000032477 0.000054618 -0.000043521 31 6 -0.000083384 -0.000020871 -0.000019820 32 1 0.000003556 -0.000120891 -0.000043226 33 6 0.000082784 0.000140663 -0.000014149 34 6 -0.000083101 -0.000276670 -0.000031430 35 1 0.000512939 0.000062740 0.000245432 36 1 -0.000264043 -0.000089835 0.000171238 37 1 -0.000080544 0.000326001 -0.000380312 38 6 -0.000069110 -0.000071798 -0.000041662 39 1 -0.000010202 -0.000041232 0.000023098 40 7 -0.000355918 0.000351660 0.000129872 41 1 0.000156293 -0.000094681 -0.000096594 42 1 0.000027062 0.000110326 0.000082775 43 6 -0.000113880 -0.000073530 -0.000005191 44 1 -0.000009435 0.000073982 0.000040397 45 1 -0.000005191 -0.000027084 0.000030524 46 6 -0.000030375 -0.000205813 -0.000077643 47 6 0.000031373 0.000120174 -0.000120894 48 1 -0.000095834 0.000092741 0.000081244 49 1 0.000016140 -0.000195796 0.000199023 50 1 -0.000049290 0.000014226 -0.000096780 51 6 0.000074895 0.000002079 -0.000033435 52 1 -0.000023431 0.000126119 0.000093999 53 6 0.000083363 -0.000023579 -0.000001242 54 1 0.000023272 0.000047498 -0.000014592 55 1 0.000014117 -0.000002676 -0.000008913 56 17 -0.000038629 -0.000027997 -0.000067704 57 1 0.000503009 0.000023603 0.000297547 58 1 -0.000000960 -0.000094268 -0.000669925 59 1 -0.000203221 -0.000319326 0.000253118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953485 RMS 0.000222807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 20 Point Number: 298 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15548 NET REACTION COORDINATE UP TO THIS POINT = 47.16630 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.807228 0.668651 0.585602 2 6 0 -2.884338 -0.662322 0.150448 3 6 0 -3.567772 -1.102680 -1.039024 4 6 0 -3.455044 -0.271140 -2.237796 5 6 0 -4.281491 1.026753 -1.897303 6 6 0 -3.792646 1.636774 -0.599405 7 1 0 -1.938835 -0.184811 -0.131525 8 1 0 -2.419846 0.035568 -2.410750 9 1 0 -3.863693 -0.752404 -3.126800 10 1 0 -4.148242 1.707902 -2.741266 11 1 0 -5.345573 0.778440 -1.854904 12 1 0 -2.775627 2.022909 -0.735674 13 6 0 -3.098189 1.300088 1.781792 14 1 0 -2.063265 1.561481 1.551304 15 1 0 -3.632147 2.221479 2.035752 16 1 0 -3.113977 0.656100 2.662845 17 6 0 -5.228747 0.277005 0.984238 18 1 0 -5.241948 -0.466886 1.784596 19 1 0 -5.734787 1.168981 1.361158 20 1 0 -5.828245 -0.107750 0.155741 21 6 0 -4.480888 -2.253116 -1.051464 22 1 0 -3.878804 -3.104683 -1.407846 23 1 0 -4.864116 -2.525684 -0.068397 24 1 0 -5.286521 -2.133337 -1.778652 25 6 0 -2.649413 -1.684240 1.271820 26 1 0 -3.388900 -1.571820 2.069313 27 1 0 -2.783799 -2.698211 0.884380 28 6 0 -1.235984 -1.578937 1.876989 29 1 0 -1.122191 -0.617883 2.384707 30 1 0 -1.160689 -2.349748 2.653797 31 6 0 0.736828 -0.741889 0.646073 32 1 0 0.570849 0.178666 1.208644 33 6 0 -0.112028 -1.756931 0.882264 34 6 0 -0.014187 -3.115398 0.246572 35 1 0 -0.893503 -3.344427 -0.366618 36 1 0 0.859982 -3.221450 -0.393579 37 1 0 0.038159 -3.894911 1.013338 38 6 0 1.941556 -0.705975 -0.243413 39 1 0 1.836058 0.120930 -0.957987 40 7 0 -5.704141 4.290290 0.562991 41 1 0 -4.425929 2.494425 -0.327048 42 1 0 2.027960 -1.619502 -0.836027 43 6 0 3.233303 -0.474153 0.565895 44 1 0 3.099982 0.404707 1.205359 45 1 0 3.379922 -1.330865 1.236280 46 6 0 4.464108 -0.290948 -0.287156 47 6 0 4.891282 -1.491227 -1.084585 48 1 0 5.899061 -1.398182 -1.489776 49 1 0 4.870719 -2.388426 -0.455866 50 1 0 4.212647 -1.675988 -1.925741 51 6 0 5.101110 0.890962 -0.282050 52 1 0 4.718520 1.680547 0.361922 53 6 0 6.316647 1.255722 -1.055351 54 1 0 6.185650 2.205724 -1.575003 55 1 0 6.613668 0.500320 -1.779331 56 17 0 7.737797 1.504194 0.041568 57 1 0 -6.645395 4.297226 0.185259 58 1 0 -5.792677 4.497787 1.551749 59 1 0 -5.223573 5.082109 0.148959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3728446 0.0741415 0.0683942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8815369174 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000067 0.000025 0.000006 Rot= 1.000000 -0.000011 0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703916 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10294614D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73518843D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072532 0.000035605 -0.000028035 2 6 -0.000355529 -0.000177722 -0.000054584 3 6 0.000141089 0.000234550 0.000138194 4 6 0.000423458 0.000341577 0.000635107 5 6 0.000000433 0.000045897 0.000067863 6 6 -0.000040009 -0.000207051 -0.000260437 7 1 0.000209395 0.000141413 0.000012351 8 1 -0.000292894 -0.000108995 -0.000069394 9 1 -0.000089390 -0.000226680 -0.000483564 10 1 -0.000031979 -0.000043216 0.000080211 11 1 0.000046604 0.000040909 -0.000006058 12 1 0.000126958 0.000062249 0.000016022 13 6 -0.000468891 0.000185188 0.000107617 14 1 0.000160776 0.000110430 0.000004707 15 1 0.000256098 -0.000376215 -0.000067753 16 1 0.000007046 0.000062815 -0.000014014 17 6 0.000096856 -0.000316119 -0.000173904 18 1 0.000027445 0.000065647 -0.000059709 19 1 -0.000160643 0.000184874 0.000069107 20 1 0.000050667 0.000051979 0.000132354 21 6 -0.000649231 0.000371115 0.000627083 22 1 0.000607490 -0.000736185 -0.000334143 23 1 0.000140301 0.000116648 -0.000151865 24 1 -0.000249036 0.000085490 -0.000212376 25 6 0.000091962 0.000021023 -0.000038102 26 1 0.000002194 0.000008011 -0.000013529 27 1 -0.000002916 -0.000029293 -0.000004578 28 6 -0.000056747 -0.000011931 -0.000055360 29 1 0.000030156 0.000074725 0.000033996 30 1 -0.000017424 -0.000045776 0.000030192 31 6 0.000045889 0.000012596 -0.000089167 32 1 0.000018143 0.000090890 0.000055666 33 6 -0.000040564 -0.000037713 0.000045505 34 6 0.000190734 0.000427141 0.000027624 35 1 -0.000516266 -0.000091840 -0.000327887 36 1 0.000345594 -0.000028950 -0.000207569 37 1 -0.000018526 -0.000362269 0.000487957 38 6 0.000034613 0.000081678 -0.000005785 39 1 -0.000009216 0.000007601 -0.000001577 40 7 0.000206169 -0.000294306 -0.000147954 41 1 -0.000067359 0.000065324 0.000073269 42 1 -0.000023332 -0.000088416 -0.000035445 43 6 0.000074471 0.000118868 -0.000001866 44 1 -0.000007093 -0.000047045 -0.000045286 45 1 0.000002921 0.000016561 0.000009175 46 6 0.000025382 0.000129815 0.000063294 47 6 -0.000062206 -0.000255161 -0.000008832 48 1 -0.000282446 -0.000044738 0.000059256 49 1 0.000077696 0.000378143 -0.000328539 50 1 0.000240967 0.000004343 0.000293762 51 6 -0.000130035 -0.000066564 0.000110686 52 1 0.000013290 -0.000113575 -0.000053402 53 6 -0.000019991 -0.000013569 0.000024892 54 1 0.000005649 -0.000020398 -0.000010827 55 1 0.000014162 -0.000070156 -0.000044388 56 17 0.000065010 -0.000019520 -0.000026157 57 1 -0.000377651 0.000013606 -0.000227866 58 1 -0.000002484 0.000040917 0.000527894 59 1 0.000119703 0.000205776 -0.000143832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736185 RMS 0.000199812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 20 Point Number: 299 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15435 NET REACTION COORDINATE UP TO THIS POINT = 47.32066 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.807613 0.668729 0.585093 2 6 0 -2.884898 -0.662444 0.150279 3 6 0 -3.567920 -1.102197 -1.038963 4 6 0 -3.454608 -0.270094 -2.236999 5 6 0 -4.281562 1.027260 -1.896968 6 6 0 -3.792600 1.636949 -0.599841 7 1 0 -1.939061 -0.183529 -0.130802 8 1 0 -2.420345 0.036466 -2.410683 9 1 0 -3.861279 -0.752270 -3.128698 10 1 0 -4.148892 1.708461 -2.740675 11 1 0 -5.345495 0.779263 -1.854243 12 1 0 -2.775379 2.023999 -0.735206 13 6 0 -3.099969 1.299720 1.782369 14 1 0 -2.064457 1.563283 1.552950 15 1 0 -3.633516 2.219493 2.037314 16 1 0 -3.115047 0.655220 2.662961 17 6 0 -5.229108 0.276148 0.982981 18 1 0 -5.241295 -0.465585 1.784807 19 1 0 -5.738106 1.168666 1.357763 20 1 0 -5.827805 -0.111095 0.155664 21 6 0 -4.480947 -2.253796 -1.052511 22 1 0 -3.873241 -3.105850 -1.408451 23 1 0 -4.863568 -2.525763 -0.069941 24 1 0 -5.285809 -2.135439 -1.782076 25 6 0 -2.648545 -1.684823 1.270630 26 1 0 -3.389241 -1.575110 2.067389 27 1 0 -2.779734 -2.698843 0.881802 28 6 0 -1.236061 -1.576724 1.877001 29 1 0 -1.123072 -0.614396 2.382986 30 1 0 -1.160756 -2.346216 2.655276 31 6 0 0.737482 -0.741215 0.646120 32 1 0 0.572340 0.180115 1.208119 33 6 0 -0.111500 -1.755971 0.883248 34 6 0 -0.014945 -3.115140 0.247916 35 1 0 -0.876907 -3.327981 -0.397439 36 1 0 0.880155 -3.236355 -0.361236 37 1 0 -0.003965 -3.896461 1.016205 38 6 0 1.942106 -0.707313 -0.243439 39 1 0 1.835865 0.116790 -0.961173 40 7 0 -5.706921 4.288357 0.564765 41 1 0 -4.426762 2.494030 -0.326313 42 1 0 2.028525 -1.623383 -0.832674 43 6 0 3.232890 -0.471369 0.565997 44 1 0 3.097705 0.409528 1.201970 45 1 0 3.379609 -1.325379 1.239863 46 6 0 4.463787 -0.289914 -0.286408 47 6 0 4.888978 -1.489933 -1.084832 48 1 0 5.895619 -1.397491 -1.491123 49 1 0 4.869166 -2.387177 -0.458200 50 1 0 4.210150 -1.673561 -1.924946 51 6 0 5.102443 0.890716 -0.280914 52 1 0 4.721169 1.680410 0.363136 53 6 0 6.318210 1.252608 -1.055378 54 1 0 6.188005 2.200782 -1.578602 55 1 0 6.614539 0.494131 -1.776861 56 17 0 7.739698 1.503762 0.040447 57 1 0 -6.648480 4.296375 0.184943 58 1 0 -5.796470 4.493200 1.555456 59 1 0 -5.225627 5.081856 0.152616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730203 0.0741217 0.0683832 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8939342770 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000074 -0.000038 0.000008 Rot= 1.000000 -0.000007 0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704199 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10207422D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73591184D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053993 0.000002534 0.000121936 2 6 0.000312124 0.000153560 0.000042210 3 6 -0.000209819 -0.000259640 -0.000198215 4 6 -0.000409981 -0.000346574 -0.000763535 5 6 0.000021456 -0.000041946 -0.000163347 6 6 0.000050785 0.000198671 0.000319874 7 1 -0.000139175 -0.000105799 -0.000005338 8 1 0.000249019 0.000097594 0.000074506 9 1 0.000112066 0.000296544 0.000595434 10 1 0.000018162 0.000028130 -0.000067559 11 1 -0.000068097 -0.000048175 0.000004360 12 1 -0.000123666 -0.000054576 -0.000012892 13 6 0.000568637 -0.000215644 -0.000183438 14 1 -0.000328793 -0.000114368 0.000049266 15 1 -0.000281133 0.000320460 0.000056383 16 1 -0.000011987 -0.000035601 -0.000020233 17 6 -0.000178995 0.000518191 0.000150921 18 1 -0.000028913 -0.000118899 0.000130916 19 1 0.000271105 -0.000337439 -0.000121959 20 1 -0.000033990 -0.000082034 -0.000143361 21 6 0.000818453 -0.000339713 -0.000735557 22 1 -0.000627719 0.000726560 0.000311889 23 1 -0.000145583 -0.000147446 0.000237132 24 1 0.000210177 -0.000031462 0.000241721 25 6 -0.000076311 -0.000024746 0.000056171 26 1 -0.000004120 -0.000008660 0.000011799 27 1 0.000003458 0.000032068 0.000018739 28 6 0.000023066 0.000063261 0.000036712 29 1 -0.000033554 -0.000071291 -0.000034002 30 1 0.000005180 0.000025842 -0.000018185 31 6 0.000011933 0.000024090 0.000028341 32 1 -0.000005970 -0.000047849 -0.000035002 33 6 -0.000008306 -0.000028643 -0.000027014 34 6 -0.000124483 -0.000169782 0.000119783 35 1 0.000159243 0.000059273 0.000118490 36 1 -0.000124112 0.000068554 0.000064077 37 1 0.000032675 0.000107799 -0.000199540 38 6 -0.000034540 -0.000129071 -0.000020803 39 1 0.000007239 -0.000010434 -0.000004928 40 7 -0.000280951 0.000394257 0.000245917 41 1 0.000085044 -0.000029346 -0.000048509 42 1 0.000018746 0.000103684 0.000039692 43 6 -0.000077752 -0.000023148 0.000023995 44 1 0.000017659 0.000041896 0.000038263 45 1 0.000005779 -0.000000193 -0.000021071 46 6 -0.000033779 -0.000066923 -0.000004375 47 6 -0.000005168 0.000153054 -0.000020434 48 1 0.000154513 0.000024188 -0.000091682 49 1 -0.000006844 -0.000196871 0.000206630 50 1 -0.000149833 -0.000048175 -0.000119891 51 6 0.000185136 0.000047733 -0.000110515 52 1 -0.000004204 0.000098582 0.000034449 53 6 0.000028911 -0.000097682 -0.000045818 54 1 -0.000013009 -0.000012005 0.000024053 55 1 -0.000018137 0.000115079 0.000083435 56 17 0.000041973 -0.000020880 -0.000031159 57 1 0.000439850 0.000027222 0.000251142 58 1 0.000020575 -0.000111648 -0.000758015 59 1 -0.000230049 -0.000352161 0.000268141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818453 RMS 0.000208699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 20 Point Number: 300 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15378 NET REACTION COORDINATE UP TO THIS POINT = 47.47444 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.808113 0.668240 0.585581 2 6 0 -2.884006 -0.661713 0.149526 3 6 0 -3.566322 -1.101541 -1.040817 4 6 0 -3.453833 -0.268981 -2.238876 5 6 0 -4.281499 1.027971 -1.897538 6 6 0 -3.793805 1.637391 -0.598557 7 1 0 -1.938049 -0.183102 -0.130649 8 1 0 -2.418940 0.038636 -2.411412 9 1 0 -3.862251 -0.749418 -3.127904 10 1 0 -4.148722 1.709847 -2.740888 11 1 0 -5.345487 0.778461 -1.855758 12 1 0 -2.777061 2.024946 -0.734008 13 6 0 -3.100669 1.299700 1.782291 14 1 0 -2.066753 1.563925 1.552195 15 1 0 -3.637275 2.219421 2.037385 16 1 0 -3.115148 0.654546 2.662466 17 6 0 -5.229531 0.275378 0.983112 18 1 0 -5.242972 -0.468682 1.783740 19 1 0 -5.735960 1.166498 1.359809 20 1 0 -5.827875 -0.110160 0.154068 21 6 0 -4.477849 -2.252948 -1.054069 22 1 0 -3.874420 -3.103882 -1.409599 23 1 0 -4.861689 -2.526157 -0.071237 24 1 0 -5.282902 -2.134167 -1.781741 25 6 0 -2.649004 -1.684625 1.270128 26 1 0 -3.391113 -1.576078 2.065723 27 1 0 -2.778028 -2.698623 0.880776 28 6 0 -1.237430 -1.575033 1.878164 29 1 0 -1.125706 -0.612021 2.382717 30 1 0 -1.162498 -2.343252 2.657674 31 6 0 0.737546 -0.741333 0.647731 32 1 0 0.572377 0.180790 1.208402 33 6 0 -0.112101 -1.755603 0.885599 34 6 0 -0.016643 -3.114641 0.249969 35 1 0 -0.868077 -3.317015 -0.412926 36 1 0 0.888909 -3.241151 -0.342641 37 1 0 -0.026603 -3.898448 1.015815 38 6 0 1.941845 -0.708516 -0.242340 39 1 0 1.834625 0.113945 -0.961901 40 7 0 -5.710535 4.286080 0.566566 41 1 0 -4.428123 2.494195 -0.325500 42 1 0 2.028341 -1.625244 -0.829909 43 6 0 3.233441 -0.470310 0.565331 44 1 0 3.098956 0.411698 1.200217 45 1 0 3.381445 -1.323183 1.240341 46 6 0 4.464067 -0.289703 -0.288467 47 6 0 4.888239 -1.491680 -1.084456 48 1 0 5.881635 -1.388833 -1.520039 49 1 0 4.899596 -2.381203 -0.445990 50 1 0 4.189473 -1.697257 -1.902837 51 6 0 5.104002 0.890522 -0.283372 52 1 0 4.723184 1.681028 0.360432 53 6 0 6.320227 1.252679 -1.056514 54 1 0 6.189992 2.201277 -1.578750 55 1 0 6.617853 0.495494 -1.778107 56 17 0 7.740708 1.503280 0.040576 57 1 0 -6.651243 4.293072 0.187144 58 1 0 -5.800706 4.491257 1.555386 59 1 0 -5.230079 5.079070 0.155062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730669 0.0741008 0.0683736 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8618133059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000108 0.000006 0.000028 Rot= 1.000000 0.000003 -0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704157 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10276526D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73544183D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067283 -0.000016941 -0.000169360 2 6 -0.000170934 -0.000079271 -0.000025468 3 6 0.000287235 0.000308919 0.000235123 4 6 0.000403203 0.000463499 0.000878587 5 6 -0.000069655 0.000049673 0.000269932 6 6 -0.000058295 -0.000161954 -0.000429384 7 1 -0.000031501 0.000042728 -0.000011645 8 1 -0.000236273 -0.000093290 -0.000075495 9 1 -0.000152871 -0.000371359 -0.000727477 10 1 -0.000009044 -0.000003366 0.000056682 11 1 0.000143043 0.000075467 -0.000000588 12 1 0.000049511 0.000002048 0.000021936 13 6 -0.000706280 0.000222598 0.000272966 14 1 0.000382444 0.000167259 -0.000020318 15 1 0.000337359 -0.000437868 -0.000084500 16 1 0.000019549 0.000063320 0.000019840 17 6 0.000240720 -0.000821861 -0.000160811 18 1 0.000066901 0.000182949 -0.000219055 19 1 -0.000387970 0.000494999 0.000147314 20 1 0.000035050 0.000106070 0.000179159 21 6 -0.000723107 0.000264335 0.000765291 22 1 0.000620064 -0.000746197 -0.000354366 23 1 0.000192771 0.000161235 -0.000232036 24 1 -0.000348157 0.000077450 -0.000316926 25 6 0.000072713 0.000063158 -0.000113780 26 1 -0.000000147 0.000026647 -0.000013385 27 1 -0.000025293 -0.000026278 -0.000024775 28 6 0.000008080 0.000011082 0.000015576 29 1 0.000030887 0.000030822 0.000016368 30 1 0.000005640 0.000000639 -0.000011527 31 6 -0.000104879 -0.000067503 0.000091049 32 1 0.000005140 -0.000059400 -0.000004966 33 6 0.000094533 0.000158837 0.000081648 34 6 -0.000051039 -0.000132666 -0.000091305 35 1 0.000253969 -0.000022332 0.000219645 36 1 -0.000213684 -0.000057879 0.000045034 37 1 0.000012080 0.000223841 -0.000243008 38 6 0.000023897 0.000081477 0.000057111 39 1 -0.000004232 -0.000008194 0.000031753 40 7 0.000074638 -0.000431319 -0.000372665 41 1 -0.000048774 0.000004868 0.000023088 42 1 -0.000018928 -0.000089908 -0.000034938 43 6 0.000062895 0.000064582 -0.000014029 44 1 -0.000010264 -0.000064221 -0.000037512 45 1 -0.000008990 -0.000003765 0.000002698 46 6 0.000048739 0.000030531 -0.000058170 47 6 -0.000015607 0.000065127 0.000114270 48 1 0.000053909 0.000055991 0.000033129 49 1 0.000029817 -0.000082595 0.000068201 50 1 -0.000088256 0.000005907 -0.000117001 51 6 -0.000151289 -0.000036873 0.000065177 52 1 -0.000008253 -0.000080064 -0.000037314 53 6 0.000051056 0.000078699 0.000028411 54 1 0.000015529 0.000051213 -0.000021653 55 1 0.000013022 -0.000126146 -0.000115511 56 17 0.000067600 -0.000013938 0.000015287 57 1 -0.000279418 0.000000366 -0.000164574 58 1 -0.000046482 0.000083093 0.000752000 59 1 0.000200347 0.000315761 -0.000203736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878587 RMS 0.000229608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 20 Point Number: 301 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15535 NET REACTION COORDINATE UP TO THIS POINT = 47.62979 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.808385 0.668626 0.584419 2 6 0 -2.884779 -0.661198 0.149663 3 6 0 -3.566653 -1.100863 -1.040290 4 6 0 -3.453540 -0.267744 -2.237691 5 6 0 -4.281952 1.028575 -1.897225 6 6 0 -3.793855 1.637853 -0.599825 7 1 0 -1.939879 -0.181885 -0.131605 8 1 0 -2.419320 0.040385 -2.410169 9 1 0 -3.858675 -0.749899 -3.130562 10 1 0 -4.149546 1.710513 -2.740474 11 1 0 -5.345454 0.779924 -1.854788 12 1 0 -2.777118 2.025396 -0.734812 13 6 0 -3.102189 1.299540 1.782727 14 1 0 -2.066572 1.564588 1.554414 15 1 0 -3.636703 2.218569 2.037613 16 1 0 -3.117137 0.654795 2.663202 17 6 0 -5.229635 0.274163 0.981272 18 1 0 -5.241058 -0.467531 1.782652 19 1 0 -5.740582 1.166293 1.355779 20 1 0 -5.827409 -0.113546 0.153643 21 6 0 -4.478494 -2.253439 -1.055595 22 1 0 -3.869662 -3.104197 -1.411627 23 1 0 -4.861690 -2.526611 -0.073711 24 1 0 -5.282688 -2.135511 -1.786324 25 6 0 -2.648918 -1.683608 1.269972 26 1 0 -3.391157 -1.574798 2.065384 27 1 0 -2.778729 -2.697631 0.880580 28 6 0 -1.237432 -1.574672 1.878742 29 1 0 -1.125566 -0.611859 2.383896 30 1 0 -1.163399 -2.343455 2.657800 31 6 0 0.738485 -0.740824 0.650814 32 1 0 0.573907 0.179821 1.213539 33 6 0 -0.111684 -1.754721 0.886640 34 6 0 -0.017266 -3.112544 0.248589 35 1 0 -0.873711 -3.317759 -0.404302 36 1 0 0.881146 -3.235938 -0.354110 37 1 0 -0.016280 -3.896883 1.011642 38 6 0 1.941920 -0.706980 -0.240423 39 1 0 1.834344 0.117407 -0.957518 40 7 0 -5.713284 4.284502 0.567525 41 1 0 -4.428945 2.494063 -0.326069 42 1 0 2.025837 -1.622611 -0.830320 43 6 0 3.235249 -0.472185 0.565453 44 1 0 3.102317 0.407953 1.202833 45 1 0 3.383420 -1.326916 1.237983 46 6 0 4.465052 -0.290422 -0.289484 47 6 0 4.891038 -1.493664 -1.081850 48 1 0 5.870132 -1.376588 -1.547142 49 1 0 4.938332 -2.374753 -0.431152 50 1 0 4.172382 -1.724056 -1.877766 51 6 0 5.103368 0.890675 -0.285460 52 1 0 4.720636 1.680719 0.357438 53 6 0 6.320190 1.254444 -1.057663 54 1 0 6.190706 2.204737 -1.577242 55 1 0 6.617387 0.498732 -1.781554 56 17 0 7.741197 1.501963 0.039983 57 1 0 -6.653181 4.291380 0.184598 58 1 0 -5.807281 4.485705 1.558776 59 1 0 -5.232230 5.080763 0.160029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3731923 0.0740816 0.0683617 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8011483686 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000014 0.000009 0.000019 Rot= 1.000000 -0.000019 -0.000000 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703538 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10304124D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73628137D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093864 0.000106600 0.000198076 2 6 0.000060721 0.000007768 -0.000000180 3 6 -0.000344161 -0.000336618 -0.000301688 4 6 -0.000308093 -0.000396607 -0.000948533 5 6 0.000152979 -0.000006360 -0.000299210 6 6 -0.000053026 0.000066486 0.000433145 7 1 0.000243035 0.000047598 0.000035177 8 1 0.000127073 0.000050116 0.000075266 9 1 0.000173141 0.000405604 0.000819294 10 1 0.000008047 -0.000015133 -0.000045567 11 1 -0.000239311 -0.000119423 -0.000016066 12 1 0.000055457 0.000054351 -0.000009015 13 6 0.000740872 -0.000200897 -0.000229910 14 1 -0.000462516 -0.000175960 0.000046238 15 1 -0.000349469 0.000409798 0.000086630 16 1 -0.000034402 -0.000040318 -0.000073145 17 6 -0.000339904 0.000988489 0.000140570 18 1 -0.000080607 -0.000255371 0.000306284 19 1 0.000457515 -0.000597729 -0.000191633 20 1 -0.000050427 -0.000130476 -0.000207290 21 6 0.000679454 -0.000132534 -0.000852038 22 1 -0.000497762 0.000548680 0.000260361 23 1 -0.000189083 -0.000167207 0.000295558 24 1 0.000301265 -0.000029150 0.000380390 25 6 -0.000037075 -0.000096367 0.000061442 26 1 0.000016382 -0.000009810 0.000038053 27 1 0.000025414 0.000044801 0.000032438 28 6 -0.000049546 0.000021153 0.000013314 29 1 -0.000003520 -0.000050282 -0.000004188 30 1 0.000006507 0.000006976 -0.000009358 31 6 0.000134055 0.000038701 -0.000031785 32 1 0.000010043 0.000127776 0.000046493 33 6 -0.000092702 -0.000048978 0.000042582 34 6 0.000200017 0.000505570 -0.000158783 35 1 -0.000567625 -0.000109827 -0.000382885 36 1 0.000281397 0.000031419 -0.000143542 37 1 0.000030326 -0.000444522 0.000633056 38 6 -0.000007127 -0.000042546 0.000019103 39 1 0.000002331 0.000034351 -0.000045042 40 7 0.000044835 0.000517747 0.000548680 41 1 0.000089103 0.000014474 -0.000009130 42 1 0.000008117 0.000034353 0.000012825 43 6 0.000016508 -0.000065859 -0.000026021 44 1 0.000000951 0.000075539 0.000045646 45 1 0.000002939 -0.000021877 0.000031304 46 6 -0.000026889 -0.000039049 -0.000022971 47 6 0.000058406 -0.000517024 -0.000224013 48 1 -0.000487270 -0.000131984 0.000245207 49 1 -0.000041260 0.000509559 -0.000484071 50 1 0.000572810 0.000129889 0.000484824 51 6 0.000064920 -0.000016611 -0.000109711 52 1 -0.000004589 0.000044110 0.000050784 53 6 -0.000035118 -0.000009662 -0.000070911 54 1 -0.000014161 -0.000050975 0.000010191 55 1 -0.000002648 0.000085917 0.000086372 56 17 -0.000053498 -0.000087752 -0.000040257 57 1 0.000144367 0.000054641 0.000074346 58 1 0.000082426 -0.000140851 -0.000933156 59 1 -0.000325762 -0.000474709 0.000316448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988489 RMS 0.000276547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 20 Point Number: 302 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15380 NET REACTION COORDINATE UP TO THIS POINT = 47.78359 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810302 0.669137 0.585590 2 6 0 -2.883669 -0.660279 0.149935 3 6 0 -3.564401 -1.100545 -1.041273 4 6 0 -3.451694 -0.267353 -2.238900 5 6 0 -4.281150 1.028507 -1.898073 6 6 0 -3.795598 1.638084 -0.598377 7 1 0 -1.937323 -0.180028 -0.128148 8 1 0 -2.417230 0.041048 -2.410793 9 1 0 -3.858983 -0.748190 -3.128059 10 1 0 -4.148095 1.710835 -2.741140 11 1 0 -5.345259 0.777363 -1.857950 12 1 0 -2.778725 2.027096 -0.732201 13 6 0 -3.104252 1.300702 1.783243 14 1 0 -2.070254 1.565064 1.554028 15 1 0 -3.641530 2.220377 2.037898 16 1 0 -3.119729 0.655261 2.663155 17 6 0 -5.231956 0.274759 0.981444 18 1 0 -5.245814 -0.470374 1.781393 19 1 0 -5.739356 1.165075 1.358631 20 1 0 -5.829221 -0.110285 0.151150 21 6 0 -4.474966 -2.252945 -1.056266 22 1 0 -3.869821 -3.103297 -1.412358 23 1 0 -4.859258 -2.527351 -0.073921 24 1 0 -5.279724 -2.134149 -1.783991 25 6 0 -2.649244 -1.682818 1.270976 26 1 0 -3.390273 -1.572083 2.067333 27 1 0 -2.781000 -2.696713 0.882681 28 6 0 -1.237191 -1.575524 1.878674 29 1 0 -1.124778 -0.614270 2.386344 30 1 0 -1.162345 -2.346059 2.655768 31 6 0 0.738947 -0.739637 0.651422 32 1 0 0.575665 0.180381 1.216200 33 6 0 -0.112252 -1.753378 0.885183 34 6 0 -0.017225 -3.111453 0.247408 35 1 0 -0.892682 -3.333730 -0.375905 36 1 0 0.863614 -3.223435 -0.383046 37 1 0 0.020853 -3.892127 1.015804 38 6 0 1.942444 -0.705279 -0.239814 39 1 0 1.836188 0.121053 -0.955096 40 7 0 -5.716032 4.283017 0.568000 41 1 0 -4.431105 2.494180 -0.325932 42 1 0 2.025509 -1.619763 -0.831569 43 6 0 3.236279 -0.473960 0.566265 44 1 0 3.104976 0.405411 1.205443 45 1 0 3.383716 -1.330187 1.237215 46 6 0 4.465635 -0.291637 -0.289292 47 6 0 4.894435 -1.494421 -1.080610 48 1 0 5.869450 -1.371909 -1.550633 49 1 0 4.951661 -2.372746 -0.428988 50 1 0 4.174990 -1.731831 -1.871769 51 6 0 5.102744 0.890178 -0.286099 52 1 0 4.719825 1.679991 0.357299 53 6 0 6.319076 1.255035 -1.058417 54 1 0 6.189319 2.206096 -1.576310 55 1 0 6.616316 0.500899 -1.783528 56 17 0 7.740454 1.500275 0.039161 57 1 0 -6.655165 4.290791 0.183448 58 1 0 -5.811118 4.485973 1.556692 59 1 0 -5.233934 5.076807 0.160551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3732873 0.0740738 0.0683610 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7302161000 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000018 0.000046 0.000101 Rot= 1.000000 -0.000001 -0.000004 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703848 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10445502D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73673981D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057934 -0.000169656 -0.000135301 2 6 -0.000016233 0.000058455 0.000007864 3 6 0.000359728 0.000375130 0.000334917 4 6 0.000263936 0.000386931 0.000947131 5 6 -0.000251778 0.000009303 0.000199017 6 6 0.000163960 0.000027160 -0.000475481 7 1 -0.000379356 -0.000106071 -0.000037604 8 1 -0.000060985 -0.000025628 -0.000075270 9 1 -0.000182587 -0.000389140 -0.000827528 10 1 -0.000030433 -0.000035356 0.000111025 11 1 0.000409240 0.000183879 0.000028937 12 1 -0.000209904 -0.000109810 -0.000004142 13 6 -0.000870873 0.000247228 0.000189724 14 1 0.000427216 0.000186383 0.000003523 15 1 0.000401621 -0.000539462 -0.000112757 16 1 0.000053730 0.000069931 0.000044255 17 6 0.000300560 -0.000992885 -0.000169088 18 1 0.000086980 0.000283208 -0.000334496 19 1 -0.000389557 0.000523933 0.000145726 20 1 0.000101972 0.000141012 0.000278747 21 6 -0.000354112 0.000042853 0.000825185 22 1 0.000358657 -0.000425008 -0.000231966 23 1 0.000207283 0.000149224 -0.000245977 24 1 -0.000399202 0.000078047 -0.000426233 25 6 0.000012881 0.000154878 0.000027993 26 1 -0.000007366 -0.000002794 -0.000051607 27 1 -0.000028508 -0.000065206 -0.000015030 28 6 0.000009389 -0.000032512 -0.000048647 29 1 0.000009168 0.000091561 0.000005320 30 1 -0.000013155 -0.000062341 0.000047327 31 6 0.000009410 0.000071703 -0.000009149 32 1 -0.000013545 -0.000074800 -0.000059876 33 6 0.000005181 -0.000058417 -0.000066365 34 6 -0.000201926 -0.000129655 0.000394628 35 1 0.000154516 0.000053860 0.000074561 36 1 0.000124511 -0.000018559 -0.000094116 37 1 -0.000026488 0.000144362 -0.000276316 38 6 -0.000022989 0.000061523 -0.000025447 39 1 -0.000007837 -0.000045470 0.000026125 40 7 -0.000377366 -0.000592769 -0.000610364 41 1 -0.000063523 0.000015915 0.000034979 42 1 0.000004731 0.000040475 0.000002279 43 6 0.000053581 -0.000014517 0.000054630 44 1 -0.000008899 -0.000055545 -0.000040434 45 1 -0.000002747 0.000028122 -0.000030393 46 6 0.000034794 0.000041285 0.000043758 47 6 0.000131414 0.000069448 0.000102191 48 1 0.000144295 -0.000068262 -0.000049026 49 1 -0.000087657 -0.000074579 0.000058293 50 1 -0.000116538 0.000003707 -0.000113584 51 6 -0.000048892 0.000026493 0.000023712 52 1 0.000012279 -0.000035377 -0.000049880 53 6 -0.000035767 0.000071378 0.000038040 54 1 -0.000004398 0.000016819 -0.000003496 55 1 -0.000002701 -0.000048957 -0.000033444 56 17 -0.000008061 -0.000048602 -0.000018336 57 1 0.000087130 -0.000021245 0.000041646 58 1 -0.000091149 0.000107228 0.000844860 59 1 0.000328434 0.000481187 -0.000265040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992885 RMS 0.000248038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 20 Point Number: 303 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14922 NET REACTION COORDINATE UP TO THIS POINT = 47.93281 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810033 0.668893 0.584287 2 6 0 -2.884867 -0.659565 0.150779 3 6 0 -3.564962 -1.099545 -1.040020 4 6 0 -3.450919 -0.266385 -2.237349 5 6 0 -4.281260 1.028996 -1.897814 6 6 0 -3.795270 1.638754 -0.599770 7 1 0 -1.940734 -0.179988 -0.130308 8 1 0 -2.416448 0.043097 -2.408008 9 1 0 -3.854122 -0.748746 -3.131178 10 1 0 -4.148955 1.710956 -2.740714 11 1 0 -5.343954 0.779489 -1.855994 12 1 0 -2.779405 2.027222 -0.734164 13 6 0 -3.105124 1.300349 1.783055 14 1 0 -2.068847 1.564742 1.555953 15 1 0 -3.639129 2.219579 2.037078 16 1 0 -3.120856 0.656076 2.663737 17 6 0 -5.230960 0.273308 0.980213 18 1 0 -5.242568 -0.469736 1.780042 19 1 0 -5.741815 1.164735 1.355985 20 1 0 -5.828622 -0.112790 0.152112 21 6 0 -4.476166 -2.252347 -1.056555 22 1 0 -3.868048 -3.102143 -1.413717 23 1 0 -4.859593 -2.526753 -0.075218 24 1 0 -5.280342 -2.133765 -1.787587 25 6 0 -2.649665 -1.681190 1.272027 26 1 0 -3.389719 -1.568890 2.068847 27 1 0 -2.784094 -2.695451 0.884969 28 6 0 -1.236782 -1.575636 1.878471 29 1 0 -1.123294 -0.614351 2.386421 30 1 0 -1.162597 -2.346973 2.655241 31 6 0 0.738476 -0.739280 0.649570 32 1 0 0.573466 0.181028 1.213049 33 6 0 -0.111927 -1.753644 0.884549 34 6 0 -0.015156 -3.112197 0.249208 35 1 0 -0.905823 -3.349111 -0.347220 36 1 0 0.848921 -3.213088 -0.408242 37 1 0 0.056953 -3.890380 1.017752 38 6 0 1.942634 -0.703589 -0.240813 39 1 0 1.837042 0.124594 -0.953812 40 7 0 -5.718310 4.281961 0.568486 41 1 0 -4.431561 2.494196 -0.326373 42 1 0 2.026406 -1.616246 -0.834947 43 6 0 3.236544 -0.474673 0.566308 44 1 0 3.105526 0.403626 1.206781 45 1 0 3.382948 -1.332135 1.235734 46 6 0 4.466548 -0.292104 -0.288413 47 6 0 4.896169 -1.495079 -1.079798 48 1 0 5.882062 -1.383262 -1.529004 49 1 0 4.927904 -2.378372 -0.434177 50 1 0 4.190090 -1.717443 -1.886819 51 6 0 5.102403 0.890335 -0.286004 52 1 0 4.718500 1.680405 0.356274 53 6 0 6.318510 1.255195 -1.058496 54 1 0 6.188736 2.206498 -1.576009 55 1 0 6.614854 0.500952 -1.784093 56 17 0 7.740359 1.499458 0.038842 57 1 0 -6.656902 4.288458 0.183376 58 1 0 -5.815442 4.482034 1.559924 59 1 0 -5.236381 5.079338 0.163322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3734058 0.0740682 0.0683574 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7709527535 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000025 0.000019 -0.000001 Rot= 1.000000 -0.000021 -0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703351 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10488047D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73663678D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049247 0.000324008 0.000150537 2 6 -0.000185983 -0.000138030 0.000015170 3 6 -0.000344085 -0.000403502 -0.000343267 4 6 -0.000116030 -0.000310016 -0.000985304 5 6 0.000440286 -0.000001106 -0.000122911 6 6 -0.000359512 -0.000144254 0.000447472 7 1 0.000581295 0.000216053 0.000060588 8 1 -0.000081424 -0.000022449 0.000082758 9 1 0.000205760 0.000425929 0.000930933 10 1 0.000044407 0.000092417 -0.000179684 11 1 -0.000630432 -0.000255797 -0.000053572 12 1 0.000394744 0.000168364 0.000037286 13 6 0.001059213 -0.000265358 -0.000258486 14 1 -0.000596816 -0.000189334 0.000035447 15 1 -0.000463688 0.000543821 0.000110815 16 1 -0.000060527 -0.000087561 -0.000008672 17 6 -0.000333779 0.001090249 0.000121083 18 1 -0.000063635 -0.000330112 0.000429453 19 1 0.000373522 -0.000520845 -0.000128468 20 1 -0.000130202 -0.000207468 -0.000371292 21 6 0.000223707 0.000113700 -0.000927262 22 1 -0.000201761 0.000210923 0.000127384 23 1 -0.000226577 -0.000161736 0.000344297 24 1 0.000381342 -0.000029957 0.000504750 25 6 -0.000000974 -0.000121312 0.000003549 26 1 -0.000015336 0.000012590 0.000072070 27 1 0.000034459 0.000083265 0.000008603 28 6 0.000042975 0.000015101 0.000049376 29 1 -0.000009896 -0.000095522 -0.000026884 30 1 0.000009189 0.000100208 -0.000057891 31 6 -0.000118599 -0.000073284 0.000007528 32 1 0.000001767 0.000025072 0.000013860 33 6 0.000055303 0.000128946 -0.000010343 34 6 0.000306580 -0.000366329 -0.000601113 35 1 0.000416410 0.000062858 0.000211772 36 1 -0.000599353 0.000009739 0.000551317 37 1 -0.000043064 0.000200160 -0.000213078 38 6 0.000045831 0.000103334 0.000009800 39 1 0.000005641 0.000028266 -0.000030982 40 7 0.000459132 0.000773498 0.000825734 41 1 0.000087057 -0.000011012 -0.000015410 42 1 -0.000008218 -0.000115822 -0.000037833 43 6 -0.000019974 -0.000031750 -0.000036161 44 1 -0.000003557 0.000022012 0.000002620 45 1 0.000002104 -0.000000333 0.000010186 46 6 0.000017909 -0.000054637 -0.000008269 47 6 -0.000040518 0.000290784 0.000188129 48 1 0.000273969 0.000110446 -0.000073371 49 1 -0.000009442 -0.000319136 0.000285888 50 1 -0.000295293 -0.000009785 -0.000306929 51 6 -0.000028042 -0.000023649 0.000020089 52 1 -0.000008203 0.000012171 0.000019983 53 6 -0.000003330 -0.000025133 -0.000029367 54 1 0.000017065 -0.000012207 -0.000000238 55 1 0.000002912 0.000011994 0.000022526 56 17 -0.000017284 -0.000038141 -0.000055205 57 1 -0.000147532 0.000085431 -0.000111282 58 1 0.000145694 -0.000182413 -0.001131822 59 1 -0.000514453 -0.000713348 0.000424092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131822 RMS 0.000305953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 20 Point Number: 304 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15376 NET REACTION COORDINATE UP TO THIS POINT = 48.08657 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810554 0.669993 0.585409 2 6 0 -2.884050 -0.659622 0.150767 3 6 0 -3.563508 -1.099876 -1.040854 4 6 0 -3.449586 -0.266474 -2.238199 5 6 0 -4.280046 1.028914 -1.898551 6 6 0 -3.796037 1.638720 -0.598674 7 1 0 -1.937228 -0.178456 -0.126078 8 1 0 -2.415337 0.042202 -2.409148 9 1 0 -3.855368 -0.747704 -3.128102 10 1 0 -4.146058 1.711485 -2.741590 11 1 0 -5.344541 0.777318 -1.860095 12 1 0 -2.779002 2.029098 -0.731109 13 6 0 -3.105129 1.301371 1.783364 14 1 0 -2.071166 1.565773 1.554599 15 1 0 -3.642594 2.221068 2.037632 16 1 0 -3.121119 0.655740 2.663321 17 6 0 -5.232382 0.274818 0.980325 18 1 0 -5.245811 -0.469490 1.780993 19 1 0 -5.741729 1.165106 1.356726 20 1 0 -5.828393 -0.111797 0.149572 21 6 0 -4.474495 -2.252318 -1.057026 22 1 0 -3.868141 -3.102714 -1.413690 23 1 0 -4.859241 -2.527121 -0.074933 24 1 0 -5.278759 -2.132816 -1.785171 25 6 0 -2.649434 -1.681512 1.272292 26 1 0 -3.389143 -1.568931 2.069639 27 1 0 -2.783517 -2.695580 0.885281 28 6 0 -1.236353 -1.575045 1.878073 29 1 0 -1.123134 -0.613190 2.384696 30 1 0 -1.161524 -2.344826 2.656006 31 6 0 0.737816 -0.738942 0.647941 32 1 0 0.571887 0.182159 1.209861 33 6 0 -0.111573 -1.753679 0.884202 34 6 0 -0.012801 -3.112917 0.250089 35 1 0 -0.900272 -3.350546 -0.348209 36 1 0 0.852353 -3.213374 -0.402459 37 1 0 0.058016 -3.890104 1.018340 38 6 0 1.942656 -0.703567 -0.241946 39 1 0 1.837720 0.124345 -0.955423 40 7 0 -5.720229 4.280710 0.570029 41 1 0 -4.432719 2.493963 -0.326152 42 1 0 2.027132 -1.616852 -0.835714 43 6 0 3.235525 -0.474047 0.566497 44 1 0 3.103538 0.404502 1.206312 45 1 0 3.381439 -1.331115 1.236434 46 6 0 4.466248 -0.292112 -0.286817 47 6 0 4.894279 -1.494753 -1.079853 48 1 0 5.897667 -1.398995 -1.495677 49 1 0 4.884964 -2.387643 -0.444746 50 1 0 4.208329 -1.689642 -1.912992 51 6 0 5.102223 0.890179 -0.284864 52 1 0 4.718548 1.680916 0.356656 53 6 0 6.318240 1.253170 -1.058379 54 1 0 6.188910 2.203312 -1.578154 55 1 0 6.613789 0.496936 -1.782272 56 17 0 7.740377 1.499313 0.038057 57 1 0 -6.659599 4.288433 0.185146 58 1 0 -5.814934 4.483635 1.558715 59 1 0 -5.238649 5.074485 0.162312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3734341 0.0740724 0.0683634 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7273825646 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000041 0.000011 0.000015 Rot= 1.000000 0.000000 0.000006 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703732 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10450094D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73609480D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223508 -0.000289216 -0.000109075 2 6 0.000473150 0.000286222 0.000034725 3 6 0.000236704 0.000266787 0.000261406 4 6 0.000058031 0.000228731 0.000728258 5 6 -0.000443411 0.000038319 -0.000037911 6 6 0.000455273 0.000219426 -0.000267965 7 1 -0.000649697 -0.000305091 -0.000075495 8 1 0.000112476 0.000025859 -0.000052069 9 1 -0.000171688 -0.000319092 -0.000708142 10 1 -0.000064665 -0.000144387 0.000217131 11 1 0.000677095 0.000256310 0.000069782 12 1 -0.000492147 -0.000217250 -0.000060323 13 6 -0.000983307 0.000250746 0.000270055 14 1 0.000506131 0.000202638 0.000000489 15 1 0.000408745 -0.000552931 -0.000086350 16 1 0.000066173 0.000151275 -0.000037228 17 6 0.000106312 -0.000702109 -0.000079585 18 1 0.000046483 0.000232697 -0.000336258 19 1 -0.000163866 0.000230546 -0.000025520 20 1 0.000161459 0.000206761 0.000413542 21 6 0.000128405 -0.000179724 0.000712350 22 1 0.000012333 -0.000037918 -0.000054587 23 1 0.000217057 0.000121985 -0.000291184 24 1 -0.000388447 0.000049440 -0.000430710 25 6 -0.000011588 0.000126446 -0.000000519 26 1 0.000015841 -0.000014881 -0.000049593 27 1 -0.000012333 -0.000063151 -0.000017604 28 6 0.000021085 -0.000018357 -0.000011000 29 1 0.000006414 0.000011180 0.000009034 30 1 0.000016664 -0.000038604 0.000006702 31 6 0.000066262 0.000051166 -0.000138546 32 1 0.000016059 0.000018028 0.000030260 33 6 -0.000021927 -0.000035011 0.000021611 34 6 -0.000031150 0.000370270 0.000362420 35 1 -0.000311979 -0.000088907 -0.000274326 36 1 0.000474374 -0.000093080 -0.000410641 37 1 -0.000088481 -0.000200062 0.000324417 38 6 -0.000044715 -0.000078423 -0.000045081 39 1 -0.000011053 -0.000008855 -0.000012096 40 7 -0.000671463 -0.000682558 -0.000794378 41 1 -0.000036252 0.000017054 0.000002398 42 1 0.000008651 0.000080736 0.000065997 43 6 -0.000061798 0.000025405 0.000003368 44 1 -0.000007524 0.000069003 0.000029815 45 1 -0.000009134 -0.000021150 0.000043353 46 6 -0.000023896 -0.000025883 0.000028721 47 6 -0.000064454 -0.000341380 -0.000211405 48 1 -0.000426310 -0.000001521 0.000145902 49 1 0.000072253 0.000361447 -0.000317053 50 1 0.000364296 0.000015931 0.000351443 51 6 0.000049475 -0.000022568 0.000004423 52 1 0.000003577 0.000023396 0.000034373 53 6 -0.000003350 -0.000073539 -0.000002598 54 1 -0.000012757 -0.000025677 -0.000004795 55 1 0.000009027 0.000012704 0.000006663 56 17 0.000017534 -0.000024873 -0.000040402 57 1 0.000337507 -0.000054286 0.000231104 58 1 -0.000146397 0.000120203 0.000865319 59 1 0.000432451 0.000589772 -0.000292620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983307 RMS 0.000269737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 20 Point Number: 305 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15257 NET REACTION COORDINATE UP TO THIS POINT = 48.23914 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811172 0.669004 0.584820 2 6 0 -2.883426 -0.658508 0.150878 3 6 0 -3.563415 -1.099071 -1.040086 4 6 0 -3.449749 -0.266024 -2.237517 5 6 0 -4.280723 1.029120 -1.897943 6 6 0 -3.795774 1.638924 -0.599092 7 1 0 -1.940025 -0.178715 -0.130574 8 1 0 -2.415205 0.043666 -2.407900 9 1 0 -3.853225 -0.748436 -3.130670 10 1 0 -4.148411 1.711095 -2.740691 11 1 0 -5.343178 0.778938 -1.856500 12 1 0 -2.780086 2.027092 -0.733314 13 6 0 -3.107036 1.300927 1.783977 14 1 0 -2.071073 1.566713 1.556953 15 1 0 -3.642474 2.219400 2.038540 16 1 0 -3.121783 0.656284 2.664199 17 6 0 -5.232127 0.273090 0.980183 18 1 0 -5.244393 -0.470711 1.779681 19 1 0 -5.741875 1.164138 1.355961 20 1 0 -5.829659 -0.112200 0.151833 21 6 0 -4.474243 -2.251832 -1.056372 22 1 0 -3.867452 -3.101498 -1.413767 23 1 0 -4.857303 -2.526472 -0.074955 24 1 0 -5.278935 -2.133062 -1.786602 25 6 0 -2.647691 -1.681159 1.271141 26 1 0 -3.388222 -1.570845 2.067890 27 1 0 -2.779959 -2.695071 0.882470 28 6 0 -1.234999 -1.574185 1.877560 29 1 0 -1.122024 -0.612249 2.383903 30 1 0 -1.159731 -2.343824 2.655471 31 6 0 0.737905 -0.738312 0.646066 32 1 0 0.571794 0.183315 1.207037 33 6 0 -0.110435 -1.753295 0.883841 34 6 0 -0.011888 -3.113455 0.251348 35 1 0 -0.884150 -3.339047 -0.373921 36 1 0 0.870701 -3.227603 -0.376714 37 1 0 0.023972 -3.891220 1.021452 38 6 0 1.943040 -0.704746 -0.242660 39 1 0 1.838248 0.119927 -0.960015 40 7 0 -5.721918 4.280297 0.570084 41 1 0 -4.432404 2.494388 -0.326675 42 1 0 2.029709 -1.620318 -0.832228 43 6 0 3.233816 -0.470740 0.567228 44 1 0 3.100356 0.410969 1.202881 45 1 0 3.378902 -1.324841 1.241408 46 6 0 4.465144 -0.291674 -0.285596 47 6 0 4.891409 -1.493749 -1.080612 48 1 0 5.902651 -1.404688 -1.477429 49 1 0 4.861864 -2.391433 -0.453595 50 1 0 4.219023 -1.673904 -1.927586 51 6 0 5.103414 0.889441 -0.283616 52 1 0 4.721959 1.681045 0.358430 53 6 0 6.319237 1.250187 -1.058292 54 1 0 6.189659 2.198751 -1.580805 55 1 0 6.614806 0.492208 -1.780216 56 17 0 7.741092 1.499011 0.037651 57 1 0 -6.661247 4.285392 0.187729 58 1 0 -5.816960 4.481094 1.561450 59 1 0 -5.241891 5.077925 0.163312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3735884 0.0740699 0.0683639 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8796345978 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 -0.000016 -0.000015 Rot= 1.000000 -0.000016 0.000006 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703950 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10238965D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73543935D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360142 0.000292852 0.000119010 2 6 -0.000750797 -0.000414473 -0.000071045 3 6 -0.000242677 -0.000176272 -0.000210231 4 6 -0.000008200 -0.000167010 -0.000668908 5 6 0.000509586 -0.000056957 0.000101816 6 6 -0.000573278 -0.000258004 0.000144646 7 1 0.000777840 0.000418760 0.000090223 8 1 -0.000151641 -0.000022142 0.000030770 9 1 0.000165727 0.000320689 0.000668505 10 1 0.000057929 0.000157954 -0.000205689 11 1 -0.000695467 -0.000261797 -0.000072471 12 1 0.000558475 0.000264308 0.000083108 13 6 0.001015806 -0.000191283 -0.000342297 14 1 -0.000623205 -0.000175737 0.000038541 15 1 -0.000387265 0.000446790 0.000070041 16 1 -0.000073732 -0.000164784 0.000085890 17 6 0.000020604 0.000547445 0.000075834 18 1 -0.000015063 -0.000194970 0.000312196 19 1 0.000071891 -0.000118685 0.000069496 20 1 -0.000184313 -0.000247783 -0.000463992 21 6 -0.000121555 0.000262623 -0.000701232 22 1 0.000087223 -0.000105332 -0.000027654 23 1 -0.000219842 -0.000136492 0.000366612 24 1 0.000311839 -0.000002682 0.000421399 25 6 0.000070736 -0.000077965 0.000028242 26 1 -0.000007376 0.000010363 0.000026719 27 1 0.000011616 0.000038681 0.000019772 28 6 -0.000070473 0.000067881 -0.000089542 29 1 0.000005827 0.000061890 0.000018728 30 1 -0.000036983 -0.000055553 0.000049740 31 6 0.000049456 0.000036773 -0.000040540 32 1 -0.000000005 0.000035144 0.000001201 33 6 -0.000045165 -0.000115992 -0.000030968 34 6 0.000145474 0.000107898 0.000025689 35 1 -0.000326234 0.000033338 -0.000179483 36 1 0.000073475 0.000108030 0.000068896 37 1 0.000061723 -0.000233341 0.000198169 38 6 0.000026944 0.000021079 -0.000063666 39 1 -0.000007196 -0.000028708 0.000029620 40 7 0.000708261 0.000730596 0.000917739 41 1 0.000087453 -0.000014573 0.000031204 42 1 -0.000013713 -0.000027999 -0.000041568 43 6 0.000060081 0.000145818 0.000052858 44 1 0.000008599 -0.000100250 -0.000056400 45 1 0.000022638 0.000045830 -0.000045744 46 6 -0.000030219 0.000134767 0.000106061 47 6 -0.000027171 -0.000113738 -0.000081943 48 1 -0.000135641 -0.000107122 -0.000026428 49 1 0.000045283 0.000226559 -0.000179726 50 1 0.000136496 -0.000020003 0.000251501 51 6 -0.000056495 -0.000015709 0.000091286 52 1 0.000011019 -0.000061973 -0.000051095 53 6 0.000017099 -0.000066707 0.000041609 54 1 0.000011798 0.000030425 0.000002181 55 1 0.000004425 -0.000053389 -0.000035733 56 17 0.000070617 0.000009723 -0.000040128 57 1 -0.000428449 0.000088223 -0.000288139 58 1 0.000170319 -0.000178149 -0.001004689 59 1 -0.000504244 -0.000678864 0.000380010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015806 RMS 0.000274278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 20 Point Number: 306 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15227 NET REACTION COORDINATE UP TO THIS POINT = 48.39141 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810197 0.669598 0.585400 2 6 0 -2.884042 -0.659359 0.150128 3 6 0 -3.563395 -1.099200 -1.041467 4 6 0 -3.449511 -0.265397 -2.238485 5 6 0 -4.280178 1.029472 -1.897904 6 6 0 -3.796018 1.638970 -0.598350 7 1 0 -1.937269 -0.177224 -0.126486 8 1 0 -2.415436 0.043770 -2.409567 9 1 0 -3.855001 -0.746253 -3.129169 10 1 0 -4.146875 1.712573 -2.740611 11 1 0 -5.344490 0.777498 -1.858954 12 1 0 -2.778937 2.029835 -0.730485 13 6 0 -3.105915 1.301185 1.783989 14 1 0 -2.072269 1.567321 1.555521 15 1 0 -3.644573 2.219831 2.038737 16 1 0 -3.121149 0.655023 2.663841 17 6 0 -5.231891 0.273285 0.979859 18 1 0 -5.244638 -0.469864 1.781154 19 1 0 -5.743344 1.163835 1.354828 20 1 0 -5.827236 -0.114912 0.149176 21 6 0 -4.473514 -2.252507 -1.057707 22 1 0 -3.865585 -3.102647 -1.414027 23 1 0 -4.858057 -2.527354 -0.075558 24 1 0 -5.277832 -2.134229 -1.786196 25 6 0 -2.648005 -1.682223 1.270370 26 1 0 -3.389761 -1.574124 2.066355 27 1 0 -2.776809 -2.696204 0.880789 28 6 0 -1.236252 -1.572203 1.877981 29 1 0 -1.124409 -0.608858 2.382250 30 1 0 -1.161289 -2.340364 2.657723 31 6 0 0.738041 -0.738364 0.646554 32 1 0 0.572390 0.184294 1.206261 33 6 0 -0.110730 -1.753012 0.885617 34 6 0 -0.013388 -3.113083 0.252650 35 1 0 -0.867993 -3.319880 -0.405591 36 1 0 0.890296 -3.239175 -0.343625 37 1 0 -0.017967 -3.894725 1.021454 38 6 0 1.943032 -0.706312 -0.242577 39 1 0 1.837062 0.116060 -0.962211 40 7 0 -5.724094 4.278528 0.572075 41 1 0 -4.432663 2.493875 -0.325127 42 1 0 2.029770 -1.623369 -0.829887 43 6 0 3.233542 -0.468747 0.566865 44 1 0 3.098605 0.414194 1.199957 45 1 0 3.379388 -1.320649 1.243450 46 6 0 4.464857 -0.290626 -0.285587 47 6 0 4.890000 -1.492944 -1.080753 48 1 0 5.895613 -1.401181 -1.488430 49 1 0 4.871912 -2.387898 -0.451772 50 1 0 4.211098 -1.680110 -1.919115 51 6 0 5.104464 0.889511 -0.283073 52 1 0 4.724211 1.681265 0.359166 53 6 0 6.320606 1.248097 -1.058385 54 1 0 6.191837 2.195489 -1.583405 55 1 0 6.615730 0.487721 -1.778369 56 17 0 7.742284 1.499068 0.036934 57 1 0 -6.664139 4.284920 0.188176 58 1 0 -5.817843 4.480967 1.561044 59 1 0 -5.244094 5.073138 0.163963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3736484 0.0740577 0.0683585 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8528920954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000077 -0.000019 0.000001 Rot= 1.000000 0.000007 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703969 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10205947D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73515819D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374003 -0.000224403 -0.000020355 2 6 0.000835381 0.000483623 0.000071277 3 6 0.000216604 0.000076801 0.000081195 4 6 -0.000040099 0.000124439 0.000471191 5 6 -0.000484254 0.000089800 -0.000197182 6 6 0.000635408 0.000224074 -0.000028062 7 1 -0.000780670 -0.000441366 -0.000076856 8 1 0.000128410 0.000013232 -0.000002362 9 1 -0.000131483 -0.000230939 -0.000479431 10 1 -0.000071201 -0.000163390 0.000184487 11 1 0.000628923 0.000256134 0.000056470 12 1 -0.000587151 -0.000280979 -0.000080309 13 6 -0.000878326 0.000071516 0.000312880 14 1 0.000483181 0.000177688 0.000017700 15 1 0.000338900 -0.000455576 -0.000077816 16 1 0.000068697 0.000209366 -0.000171124 17 6 -0.000205033 -0.000176015 -0.000161621 18 1 0.000009344 0.000091134 -0.000182081 19 1 0.000101075 -0.000130247 -0.000139719 20 1 0.000232201 0.000213080 0.000478181 21 6 0.000308563 -0.000316183 0.000528067 22 1 -0.000185883 0.000209594 0.000059934 23 1 0.000220184 0.000099320 -0.000291961 24 1 -0.000300629 0.000051494 -0.000372888 25 6 -0.000044734 -0.000020614 -0.000087650 26 1 -0.000006455 0.000005245 -0.000008231 27 1 -0.000031759 -0.000007055 0.000011437 28 6 0.000028586 0.000018235 0.000087286 29 1 -0.000013230 -0.000053914 -0.000019290 30 1 0.000011978 0.000080926 -0.000047526 31 6 -0.000078347 -0.000047991 0.000089002 32 1 -0.000012524 -0.000064808 -0.000032674 33 6 0.000098162 0.000159570 0.000070692 34 6 -0.000200026 -0.000450240 -0.000089543 35 1 0.000555303 0.000006170 0.000366178 36 1 -0.000469006 0.000025262 0.000186710 37 1 0.000021063 0.000380373 -0.000495961 38 6 -0.000014303 -0.000097067 0.000076433 39 1 0.000006459 0.000041713 -0.000020075 40 7 -0.000819907 -0.000654265 -0.000827667 41 1 -0.000102475 0.000054040 -0.000007052 42 1 0.000004334 -0.000014253 -0.000013442 43 6 -0.000083815 -0.000014926 -0.000041713 44 1 0.000017145 0.000065952 0.000063136 45 1 0.000005587 -0.000051877 -0.000001725 46 6 0.000013113 -0.000052322 -0.000054126 47 6 -0.000029803 0.000424477 0.000197822 48 1 0.000464753 0.000084342 -0.000184422 49 1 -0.000034203 -0.000473919 0.000468832 50 1 -0.000471196 -0.000075701 -0.000446820 51 6 0.000150533 0.000057902 -0.000084930 52 1 -0.000018643 0.000059067 -0.000006708 53 6 0.000030473 -0.000085769 -0.000068566 54 1 -0.000018885 -0.000025710 0.000022558 55 1 -0.000021080 0.000135357 0.000077519 56 17 0.000116362 -0.000003385 0.000004847 57 1 0.000536801 -0.000042767 0.000323581 58 1 -0.000152644 0.000114411 0.000779301 59 1 0.000394246 0.000551345 -0.000266827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878326 RMS 0.000276475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 20 Point Number: 307 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15435 NET REACTION COORDINATE UP TO THIS POINT = 48.54576 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811411 0.668662 0.584723 2 6 0 -2.883142 -0.658220 0.149865 3 6 0 -3.562614 -1.098316 -1.041686 4 6 0 -3.449604 -0.264424 -2.238508 5 6 0 -4.281237 1.030224 -1.898179 6 6 0 -3.796638 1.639366 -0.598475 7 1 0 -1.939327 -0.178046 -0.130395 8 1 0 -2.415256 0.045990 -2.408692 9 1 0 -3.853323 -0.746146 -3.131231 10 1 0 -4.149138 1.712719 -2.740604 11 1 0 -5.343854 0.779525 -1.857176 12 1 0 -2.781243 2.028591 -0.732461 13 6 0 -3.107892 1.300222 1.783989 14 1 0 -2.072799 1.568122 1.557027 15 1 0 -3.645324 2.217587 2.039505 16 1 0 -3.121604 0.654709 2.663447 17 6 0 -5.232231 0.272119 0.979598 18 1 0 -5.244399 -0.471601 1.779737 19 1 0 -5.741897 1.162353 1.355442 20 1 0 -5.828845 -0.114378 0.151114 21 6 0 -4.472452 -2.251551 -1.058249 22 1 0 -3.865299 -3.100724 -1.414798 23 1 0 -4.855941 -2.526536 -0.076876 24 1 0 -5.276598 -2.133252 -1.788776 25 6 0 -2.647866 -1.681610 1.269685 26 1 0 -3.390823 -1.574016 2.064566 27 1 0 -2.775985 -2.695600 0.879800 28 6 0 -1.237011 -1.570940 1.878971 29 1 0 -1.125814 -0.606857 2.381901 30 1 0 -1.162851 -2.337709 2.659947 31 6 0 0.738494 -0.738934 0.648638 32 1 0 0.572615 0.183867 1.207739 33 6 0 -0.110900 -1.752974 0.887571 34 6 0 -0.015296 -3.112774 0.253261 35 1 0 -0.862794 -3.313487 -0.414431 36 1 0 0.893045 -3.241725 -0.334086 37 1 0 -0.031500 -3.896227 1.018649 38 6 0 1.942903 -0.707117 -0.241340 39 1 0 1.835899 0.114913 -0.961384 40 7 0 -5.726341 4.277222 0.572492 41 1 0 -4.434066 2.494188 -0.325339 42 1 0 2.028597 -1.624420 -0.828394 43 6 0 3.234759 -0.468943 0.565959 44 1 0 3.100924 0.413815 1.199841 45 1 0 3.382117 -1.321145 1.241917 46 6 0 4.465663 -0.290393 -0.287920 47 6 0 4.889852 -1.494958 -1.079927 48 1 0 5.881248 -1.392136 -1.520635 49 1 0 4.905998 -2.381347 -0.436702 50 1 0 4.187415 -1.706387 -1.894084 51 6 0 5.105570 0.889833 -0.285766 52 1 0 4.724213 1.681993 0.355497 53 6 0 6.322324 1.249752 -1.059194 54 1 0 6.193512 2.198339 -1.581812 55 1 0 6.618589 0.491715 -1.780502 56 17 0 7.743768 1.498654 0.037406 57 1 0 -6.665139 4.282228 0.188611 58 1 0 -5.822830 4.475902 1.563872 59 1 0 -5.246736 5.076006 0.167951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3736927 0.0740330 0.0683416 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.8164673363 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000098 -0.000004 0.000011 Rot= 1.000000 -0.000011 -0.000005 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704605 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10291288D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73602957D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361039 0.000217470 -0.000053282 2 6 -0.000710189 -0.000437109 -0.000100828 3 6 -0.000141626 -0.000046360 -0.000028928 4 6 0.000061194 0.000008997 -0.000370260 5 6 0.000423021 -0.000047295 0.000268185 6 6 -0.000638521 -0.000190683 -0.000050114 7 1 0.000645071 0.000379427 0.000072980 8 1 -0.000152481 -0.000027626 -0.000003613 9 1 0.000095005 0.000154625 0.000336742 10 1 0.000072108 0.000152262 -0.000157697 11 1 -0.000525617 -0.000232099 -0.000056973 12 1 0.000517799 0.000232119 0.000084446 13 6 0.000719780 0.000010599 -0.000208036 14 1 -0.000430360 -0.000131667 0.000009218 15 1 -0.000262322 0.000325935 0.000061079 16 1 -0.000062779 -0.000186945 0.000155435 17 6 0.000234451 -0.000077350 0.000199367 18 1 0.000011077 -0.000050294 0.000100828 19 1 -0.000193114 0.000239374 0.000120295 20 1 -0.000229581 -0.000162890 -0.000420238 21 6 -0.000307079 0.000314827 -0.000467795 22 1 0.000248359 -0.000316862 -0.000132334 23 1 -0.000170728 -0.000074238 0.000262336 24 1 0.000172580 -0.000016489 0.000317326 25 6 0.000044511 0.000026601 -0.000024761 26 1 0.000000992 0.000018876 0.000025853 27 1 0.000017742 0.000020808 -0.000018596 28 6 0.000026172 0.000089515 0.000023994 29 1 0.000006629 -0.000046897 -0.000011498 30 1 0.000023965 -0.000018817 -0.000015788 31 6 -0.000006521 -0.000023442 0.000036911 32 1 0.000024110 0.000012117 0.000041777 33 6 -0.000031634 0.000014065 0.000074554 34 6 0.000049426 0.000116993 -0.000076554 35 1 -0.000001884 -0.000030599 0.000054965 36 1 -0.000051251 -0.000060042 -0.000036026 37 1 0.000025601 0.000045874 0.000018393 38 6 0.000011167 -0.000007668 0.000010804 39 1 0.000001314 -0.000006692 0.000014154 40 7 0.000592340 0.000592813 0.000702449 41 1 0.000135889 -0.000076409 -0.000005475 42 1 0.000000531 -0.000002652 0.000011684 43 6 0.000049083 0.000046065 -0.000017365 44 1 -0.000017103 -0.000029402 -0.000021752 45 1 -0.000010829 -0.000007392 0.000018058 46 6 0.000031499 -0.000026726 -0.000070969 47 6 -0.000031104 -0.000081987 0.000033354 48 1 -0.000107714 0.000063208 0.000107418 49 1 0.000043027 0.000049832 -0.000062648 50 1 0.000084759 0.000030099 0.000014716 51 6 -0.000092858 -0.000067061 0.000006128 52 1 -0.000010348 -0.000027444 0.000019988 53 6 0.000062983 0.000075595 0.000029248 54 1 0.000019991 0.000038764 -0.000016152 55 1 0.000016298 -0.000108875 -0.000094173 56 17 0.000001625 -0.000026519 -0.000016128 57 1 -0.000371618 0.000065762 -0.000228013 58 1 0.000126506 -0.000134168 -0.000786327 59 1 -0.000400387 -0.000561922 0.000319638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786327 RMS 0.000217051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 20 Point Number: 308 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15129 NET REACTION COORDINATE UP TO THIS POINT = 48.69705 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811507 0.669743 0.584878 2 6 0 -2.884067 -0.658384 0.149645 3 6 0 -3.562386 -1.098204 -1.042488 4 6 0 -3.448567 -0.263471 -2.238972 5 6 0 -4.280667 1.030398 -1.898133 6 6 0 -3.797521 1.639669 -0.598407 7 1 0 -1.937916 -0.175690 -0.126699 8 1 0 -2.414666 0.046921 -2.409105 9 1 0 -3.852540 -0.744528 -3.130784 10 1 0 -4.147612 1.714024 -2.740421 11 1 0 -5.344564 0.777578 -1.859622 12 1 0 -2.780743 2.031007 -0.730036 13 6 0 -3.108442 1.301382 1.784492 14 1 0 -2.074535 1.568244 1.557043 15 1 0 -3.647402 2.219542 2.039196 16 1 0 -3.124002 0.654898 2.664122 17 6 0 -5.233052 0.271781 0.978469 18 1 0 -5.245536 -0.471917 1.778848 19 1 0 -5.745958 1.162048 1.353386 20 1 0 -5.827868 -0.115866 0.147300 21 6 0 -4.471721 -2.252330 -1.060560 22 1 0 -3.862194 -3.101579 -1.417093 23 1 0 -4.856727 -2.528216 -0.079094 24 1 0 -5.275456 -2.134389 -1.789981 25 6 0 -2.648443 -1.680973 1.270091 26 1 0 -3.390760 -1.572438 2.065552 27 1 0 -2.777472 -2.694936 0.880708 28 6 0 -1.237122 -1.571110 1.879257 29 1 0 -1.125912 -0.608194 2.384002 30 1 0 -1.162767 -2.339377 2.658686 31 6 0 0.739390 -0.737939 0.651453 32 1 0 0.575206 0.183285 1.213625 33 6 0 -0.111074 -1.751517 0.887704 34 6 0 -0.015522 -3.110400 0.251989 35 1 0 -0.875990 -3.321952 -0.393538 36 1 0 0.878690 -3.232035 -0.356867 37 1 0 -0.005332 -3.892175 1.017861 38 6 0 1.943185 -0.705427 -0.239394 39 1 0 1.836499 0.118510 -0.957267 40 7 0 -5.729113 4.275532 0.574107 41 1 0 -4.434877 2.493924 -0.325129 42 1 0 2.027087 -1.621571 -0.828436 43 6 0 3.236309 -0.470642 0.566700 44 1 0 3.104117 0.410797 1.202623 45 1 0 3.383380 -1.324522 1.240698 46 6 0 4.466361 -0.291545 -0.288486 47 6 0 4.892525 -1.496755 -1.077643 48 1 0 5.871783 -1.380725 -1.541614 49 1 0 4.939132 -2.376097 -0.425388 50 1 0 4.175439 -1.728659 -1.873807 51 6 0 5.105055 0.889404 -0.287471 52 1 0 4.722692 1.681133 0.353748 53 6 0 6.322094 1.250945 -1.060443 54 1 0 6.193654 2.201021 -1.580630 55 1 0 6.618155 0.494441 -1.783920 56 17 0 7.743633 1.497395 0.036569 57 1 0 -6.667418 4.281769 0.186696 58 1 0 -5.827354 4.474658 1.563506 59 1 0 -5.248577 5.072338 0.170592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3737647 0.0740184 0.0683347 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6902638139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 0.000016 0.000059 Rot= 1.000000 -0.000007 -0.000001 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704605 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10371935D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73598337D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371742 -0.000172468 0.000103465 2 6 0.000681414 0.000435642 0.000125803 3 6 0.000066589 0.000024655 -0.000063212 4 6 -0.000050379 -0.000008663 0.000259605 5 6 -0.000397786 0.000057659 -0.000330831 6 6 0.000620009 0.000163728 0.000091316 7 1 -0.000567701 -0.000337180 -0.000063991 8 1 0.000113899 0.000010821 0.000007470 9 1 -0.000070658 -0.000090442 -0.000217431 10 1 -0.000076777 -0.000159063 0.000160096 11 1 0.000489602 0.000212421 0.000046273 12 1 -0.000493774 -0.000217159 -0.000074774 13 6 -0.000680207 -0.000065415 0.000173658 14 1 0.000358744 0.000123679 0.000024408 15 1 0.000220086 -0.000325462 -0.000061323 16 1 0.000065423 0.000208779 -0.000190540 17 6 -0.000326048 0.000259088 -0.000234547 18 1 -0.000014000 0.000002387 -0.000026804 19 1 0.000275887 -0.000362063 -0.000156636 20 1 0.000229703 0.000132519 0.000397442 21 6 0.000489837 -0.000310585 0.000361785 22 1 -0.000285651 0.000312584 0.000120478 23 1 0.000159894 0.000048432 -0.000191421 24 1 -0.000217911 0.000059059 -0.000285823 25 6 -0.000046886 -0.000018531 0.000058118 26 1 0.000017200 -0.000019702 -0.000027842 27 1 -0.000014218 -0.000030363 0.000021466 28 6 -0.000089444 -0.000075339 -0.000041830 29 1 0.000014472 0.000080772 0.000029410 30 1 -0.000027447 -0.000033542 0.000034525 31 6 0.000119894 0.000079688 -0.000026851 32 1 -0.000008678 0.000050090 -0.000013539 33 6 -0.000031101 -0.000056249 -0.000045618 34 6 0.000073747 0.000419870 0.000047864 35 1 -0.000560848 -0.000055199 -0.000355431 36 1 0.000406986 0.000052691 -0.000210522 37 1 0.000028483 -0.000426390 0.000535266 38 6 -0.000022583 0.000039537 0.000012682 39 1 -0.000008553 -0.000009336 -0.000008152 40 7 -0.000581366 -0.000539381 -0.000600601 41 1 -0.000116346 0.000096133 0.000019640 42 1 -0.000007576 0.000023074 0.000004434 43 6 0.000057080 -0.000061705 0.000020335 44 1 0.000006183 0.000015678 0.000003584 45 1 0.000005215 0.000027972 -0.000005672 46 6 -0.000016720 0.000038139 0.000032525 47 6 0.000026021 -0.000269073 -0.000089549 48 1 -0.000159710 -0.000103808 0.000083976 49 1 -0.000055744 0.000264273 -0.000273588 50 1 0.000315090 0.000070930 0.000263485 51 6 0.000019027 -0.000002779 -0.000058940 52 1 0.000012808 -0.000001785 0.000000687 53 6 -0.000074388 -0.000003315 -0.000054255 54 1 -0.000022215 -0.000043868 0.000001694 55 1 -0.000009784 0.000055597 0.000072734 56 17 -0.000003345 -0.000075818 -0.000013061 57 1 0.000317355 -0.000031732 0.000199800 58 1 -0.000111576 0.000083682 0.000628654 59 1 0.000330515 0.000456833 -0.000219892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681414 RMS 0.000225549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 20 Point Number: 309 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15501 NET REACTION COORDINATE UP TO THIS POINT = 48.85206 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813268 0.669310 0.584713 2 6 0 -2.883325 -0.656750 0.150379 3 6 0 -3.561085 -1.097419 -1.042221 4 6 0 -3.447560 -0.263040 -2.238672 5 6 0 -4.280675 1.030732 -1.898821 6 6 0 -3.798134 1.640006 -0.598319 7 1 0 -1.939283 -0.175420 -0.128228 8 1 0 -2.413351 0.048135 -2.407812 9 1 0 -3.850340 -0.744655 -3.131302 10 1 0 -4.148224 1.713634 -2.740941 11 1 0 -5.343298 0.778598 -1.859413 12 1 0 -2.782789 2.030388 -0.730934 13 6 0 -3.110875 1.301058 1.784511 14 1 0 -2.075600 1.568473 1.558390 15 1 0 -3.648811 2.218770 2.039232 16 1 0 -3.125608 0.655589 2.663965 17 6 0 -5.234271 0.271741 0.978113 18 1 0 -5.246920 -0.472981 1.777609 19 1 0 -5.744418 1.161166 1.354574 20 1 0 -5.829938 -0.114332 0.148446 21 6 0 -4.469869 -2.251402 -1.060264 22 1 0 -3.862246 -3.099856 -1.417401 23 1 0 -4.854145 -2.527680 -0.079370 24 1 0 -5.273801 -2.132945 -1.790701 25 6 0 -2.648597 -1.679679 1.270809 26 1 0 -3.389824 -1.569342 2.066865 27 1 0 -2.780384 -2.693661 0.882440 28 6 0 -1.236795 -1.572017 1.878804 29 1 0 -1.124365 -0.609768 2.385120 30 1 0 -1.162665 -2.341666 2.657076 31 6 0 0.739220 -0.737161 0.650345 32 1 0 0.574416 0.184062 1.212617 33 6 0 -0.111213 -1.751182 0.886049 34 6 0 -0.013985 -3.110980 0.252597 35 1 0 -0.895405 -3.341712 -0.360181 36 1 0 0.861167 -3.219425 -0.387179 37 1 0 0.037776 -3.888416 1.024321 38 6 0 1.943513 -0.703610 -0.239724 39 1 0 1.837723 0.121915 -0.955863 40 7 0 -5.731286 4.274559 0.574426 41 1 0 -4.436527 2.494197 -0.325677 42 1 0 2.027556 -1.618604 -0.830465 43 6 0 3.236711 -0.471261 0.567244 44 1 0 3.105278 0.409743 1.204070 45 1 0 3.382907 -1.325909 1.240405 46 6 0 4.466846 -0.292049 -0.287671 47 6 0 4.894885 -1.496660 -1.077039 48 1 0 5.879420 -1.384617 -1.528600 49 1 0 4.929268 -2.378387 -0.429723 50 1 0 4.187618 -1.721206 -1.881954 51 6 0 5.104709 0.889281 -0.287293 52 1 0 4.722398 1.681123 0.353876 53 6 0 6.321409 1.250380 -1.060767 54 1 0 6.193098 2.200201 -1.581362 55 1 0 6.617114 0.493572 -1.783880 56 17 0 7.743374 1.496078 0.035998 57 1 0 -6.668652 4.280432 0.186245 58 1 0 -5.831909 4.471624 1.565509 59 1 0 -5.249932 5.073829 0.173287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3738941 0.0740110 0.0683319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7202348250 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000030 0.000030 0.000074 Rot= 1.000000 -0.000013 -0.000006 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704917 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10462384D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73653391D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341900 0.000143198 -0.000101557 2 6 -0.000628290 -0.000404709 -0.000115622 3 6 0.000012721 0.000070156 0.000150456 4 6 0.000110551 0.000086234 -0.000098654 5 6 0.000296500 -0.000054808 0.000280067 6 6 -0.000536151 -0.000111772 -0.000126392 7 1 0.000451030 0.000283470 0.000045880 8 1 -0.000109266 -0.000018410 -0.000018481 9 1 0.000025153 0.000023803 0.000060803 10 1 0.000060876 0.000130850 -0.000123059 11 1 -0.000358353 -0.000145904 -0.000031313 12 1 0.000402948 0.000176364 0.000066252 13 6 0.000506320 0.000138961 -0.000170851 14 1 -0.000365421 -0.000078651 0.000011892 15 1 -0.000120586 0.000137721 0.000029819 16 1 -0.000051882 -0.000171570 0.000181151 17 6 0.000288643 -0.000353313 0.000160097 18 1 0.000032261 0.000031012 -0.000005426 19 1 -0.000275172 0.000361222 0.000135951 20 1 -0.000164107 -0.000096471 -0.000292837 21 6 -0.000376411 0.000274674 -0.000235199 22 1 0.000289588 -0.000343660 -0.000155664 23 1 -0.000094483 -0.000027714 0.000177582 24 1 0.000090359 0.000004676 0.000188757 25 6 0.000033854 0.000074358 0.000004584 26 1 -0.000034900 0.000012926 0.000024607 27 1 0.000007863 0.000017838 -0.000010725 28 6 0.000087216 0.000046494 0.000035411 29 1 -0.000023638 -0.000060546 -0.000031824 30 1 0.000017113 0.000025599 -0.000020977 31 6 -0.000085483 0.000004281 0.000015871 32 1 -0.000011601 -0.000046600 -0.000031995 33 6 -0.000006646 0.000002329 -0.000017555 34 6 -0.000204238 -0.000441166 0.000255543 35 1 0.000520396 0.000105186 0.000285568 36 1 -0.000167723 -0.000037855 0.000095792 37 1 -0.000062205 0.000367933 -0.000566885 38 6 0.000025185 0.000034296 -0.000016719 39 1 0.000011246 -0.000001994 -0.000011500 40 7 0.000317434 0.000486331 0.000451451 41 1 0.000103936 -0.000063160 -0.000001852 42 1 0.000015114 -0.000009157 -0.000018061 43 6 -0.000015502 0.000000621 0.000022881 44 1 -0.000001846 -0.000028967 -0.000025518 45 1 -0.000004792 0.000006321 -0.000025025 46 6 0.000038092 -0.000002626 0.000018590 47 6 0.000079208 0.000378262 0.000236649 48 1 0.000411317 0.000053314 -0.000148019 49 1 -0.000049596 -0.000410855 0.000373824 50 1 -0.000449857 -0.000059257 -0.000433428 51 6 0.000009140 0.000035062 0.000007865 52 1 0.000009014 -0.000009644 -0.000034999 53 6 -0.000008686 0.000009881 0.000016010 54 1 -0.000002358 -0.000003450 0.000015777 55 1 -0.000012639 0.000004801 -0.000002438 56 17 -0.000003379 -0.000027380 -0.000032761 57 1 -0.000122813 0.000056224 -0.000094854 58 1 0.000086207 -0.000109420 -0.000614627 59 1 -0.000333161 -0.000465337 0.000265688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628290 RMS 0.000203894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt310 Step number 1 out of a maximum of 20 Point Number: 310 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15563 NET REACTION COORDINATE UP TO THIS POINT = 49.00768 # OF POINTS ALONG THE PATH = 310 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812657 0.670283 0.584615 2 6 0 -2.884056 -0.657079 0.150448 3 6 0 -3.560902 -1.096755 -1.042243 4 6 0 -3.446083 -0.261867 -2.238548 5 6 0 -4.279902 1.031222 -1.898758 6 6 0 -3.798680 1.640852 -0.598383 7 1 0 -1.938268 -0.174014 -0.125516 8 1 0 -2.412074 0.049498 -2.407109 9 1 0 -3.848180 -0.743237 -3.131411 10 1 0 -4.146684 1.714911 -2.740790 11 1 0 -5.343310 0.777840 -1.861025 12 1 0 -2.782563 2.033572 -0.729189 13 6 0 -3.110682 1.302220 1.784625 14 1 0 -2.076517 1.569136 1.557987 15 1 0 -3.649506 2.220188 2.038901 16 1 0 -3.126461 0.655919 2.664414 17 6 0 -5.233930 0.271311 0.977383 18 1 0 -5.246259 -0.472635 1.777374 19 1 0 -5.747394 1.161156 1.352474 20 1 0 -5.828169 -0.116200 0.146080 21 6 0 -4.470043 -2.250987 -1.061565 22 1 0 -3.860454 -3.099689 -1.418924 23 1 0 -4.855219 -2.527702 -0.080565 24 1 0 -5.273501 -2.132318 -1.791516 25 6 0 -2.648686 -1.679184 1.271458 26 1 0 -3.389714 -1.568703 2.067815 27 1 0 -2.780290 -2.693343 0.883504 28 6 0 -1.236405 -1.570813 1.878844 29 1 0 -1.124275 -0.608037 2.383907 30 1 0 -1.162065 -2.339466 2.658053 31 6 0 0.738421 -0.736695 0.647658 32 1 0 0.571880 0.185971 1.206991 33 6 0 -0.110578 -1.751350 0.886564 34 6 0 -0.011682 -3.112046 0.255627 35 1 0 -0.890265 -3.342689 -0.358411 36 1 0 0.863697 -3.220476 -0.383423 37 1 0 0.039012 -3.889368 1.024695 38 6 0 1.943703 -0.703574 -0.241621 39 1 0 1.838669 0.121650 -0.958224 40 7 0 -5.735629 4.272033 0.576651 41 1 0 -4.437651 2.494047 -0.325101 42 1 0 2.029154 -1.618653 -0.832123 43 6 0 3.235875 -0.470496 0.566870 44 1 0 3.103559 0.410817 1.202868 45 1 0 3.381136 -1.324798 1.240535 46 6 0 4.467271 -0.292283 -0.286361 47 6 0 4.894245 -1.497204 -1.076682 48 1 0 5.896084 -1.402017 -1.495420 49 1 0 4.887692 -2.387764 -0.438989 50 1 0 4.206876 -1.695839 -1.907101 51 6 0 5.105170 0.888996 -0.286612 52 1 0 4.722609 1.681759 0.353081 53 6 0 6.321671 1.248655 -1.060678 54 1 0 6.193209 2.197679 -1.582599 55 1 0 6.616564 0.490653 -1.782844 56 17 0 7.743878 1.495736 0.035320 57 1 0 -6.673436 4.277322 0.188641 58 1 0 -5.834988 4.470463 1.566259 59 1 0 -5.255441 5.069665 0.173973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3739917 0.0740020 0.0683278 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6589889959 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000054 0.000005 -0.000022 Rot= 1.000000 -0.000019 0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705379 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10417343D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73585353D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307940 -0.000042780 0.000093211 2 6 0.000684072 0.000439438 0.000179212 3 6 -0.000024061 -0.000109932 -0.000195821 4 6 -0.000034650 -0.000006168 0.000096671 5 6 -0.000188216 0.000079345 -0.000223068 6 6 0.000452259 0.000073815 0.000116042 7 1 -0.000427550 -0.000267324 -0.000039290 8 1 0.000028113 -0.000009911 0.000019686 9 1 -0.000023168 -0.000019292 -0.000031141 10 1 -0.000054355 -0.000102791 0.000091983 11 1 0.000261390 0.000106481 0.000022108 12 1 -0.000364798 -0.000181752 -0.000048424 13 6 -0.000440469 -0.000184190 0.000205183 14 1 0.000306558 0.000114140 0.000013900 15 1 0.000088734 -0.000162614 -0.000023006 16 1 0.000045661 0.000204739 -0.000203547 17 6 -0.000333260 0.000366547 -0.000145989 18 1 -0.000017180 -0.000049619 0.000032637 19 1 0.000258417 -0.000352913 -0.000147433 20 1 0.000143262 0.000071835 0.000258918 21 6 0.000398195 -0.000226677 0.000175559 22 1 -0.000240317 0.000258900 0.000106946 23 1 0.000097211 0.000019503 -0.000127587 24 1 -0.000140028 0.000032293 -0.000161503 25 6 -0.000034003 -0.000034274 -0.000023078 26 1 0.000025663 -0.000002522 -0.000014334 27 1 -0.000009356 -0.000009853 -0.000003639 28 6 -0.000001313 -0.000046692 -0.000013209 29 1 0.000020359 0.000023847 0.000009524 30 1 -0.000004435 0.000027410 -0.000009218 31 6 -0.000063465 -0.000061822 -0.000007714 32 1 0.000012095 -0.000030198 -0.000002512 33 6 0.000112008 0.000113787 -0.000023612 34 6 0.000324784 0.000412435 -0.000345672 35 1 -0.000394270 -0.000080542 -0.000259456 36 1 0.000064630 0.000011878 0.000043747 37 1 0.000010360 -0.000333169 0.000514227 38 6 -0.000033182 0.000026239 0.000009023 39 1 -0.000014869 -0.000005761 0.000004233 40 7 -0.000343042 -0.000431986 -0.000407084 41 1 -0.000059363 0.000037438 -0.000012089 42 1 -0.000010312 -0.000034969 0.000012076 43 6 -0.000013117 0.000001476 -0.000021688 44 1 -0.000010411 0.000040034 0.000019529 45 1 0.000001849 -0.000008931 0.000030867 46 6 -0.000003829 -0.000034688 -0.000014558 47 6 -0.000065414 -0.000130162 -0.000041332 48 1 -0.000200882 0.000043462 0.000079904 49 1 0.000048636 0.000147930 -0.000115959 50 1 0.000133947 0.000014567 0.000125961 51 6 -0.000034669 -0.000059607 0.000025561 52 1 -0.000011162 0.000013246 0.000034665 53 6 0.000021432 -0.000026418 -0.000000041 54 1 0.000011781 0.000017411 -0.000020367 55 1 0.000014837 -0.000038336 -0.000026530 56 17 0.000037690 -0.000016057 -0.000026588 57 1 0.000137179 -0.000015153 0.000100154 58 1 -0.000080472 0.000060495 0.000476544 59 1 0.000242436 0.000358413 -0.000162584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684072 RMS 0.000174642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt311 Step number 1 out of a maximum of 20 Point Number: 311 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15424 NET REACTION COORDINATE UP TO THIS POINT = 49.16192 # OF POINTS ALONG THE PATH = 311 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814534 0.669755 0.584887 2 6 0 -2.882387 -0.655032 0.150513 3 6 0 -3.558455 -1.096139 -1.043111 4 6 0 -3.444598 -0.260967 -2.238922 5 6 0 -4.279426 1.031676 -1.899100 6 6 0 -3.799127 1.640586 -0.597775 7 1 0 -1.938566 -0.172041 -0.126635 8 1 0 -2.410652 0.051326 -2.406922 9 1 0 -3.846114 -0.742586 -3.131930 10 1 0 -4.146504 1.715372 -2.740719 11 1 0 -5.342210 0.778047 -1.861596 12 1 0 -2.783753 2.031921 -0.728784 13 6 0 -3.114317 1.301696 1.785984 14 1 0 -2.079556 1.571717 1.560770 15 1 0 -3.654794 2.218104 2.041254 16 1 0 -3.128636 0.655167 2.664663 17 6 0 -5.235827 0.270319 0.976270 18 1 0 -5.248505 -0.474222 1.776064 19 1 0 -5.747996 1.159230 1.351629 20 1 0 -5.829636 -0.117097 0.145567 21 6 0 -4.466127 -2.251017 -1.062455 22 1 0 -3.857475 -3.098872 -1.419521 23 1 0 -4.850970 -2.528129 -0.081853 24 1 0 -5.269652 -2.132802 -1.793090 25 6 0 -2.647107 -1.678833 1.269941 26 1 0 -3.389160 -1.570459 2.065598 27 1 0 -2.776585 -2.692628 0.880203 28 6 0 -1.235784 -1.569027 1.878496 29 1 0 -1.124207 -0.605180 2.381848 30 1 0 -1.161376 -2.336018 2.659172 31 6 0 0.738287 -0.735868 0.647664 32 1 0 0.571425 0.186885 1.206322 33 6 0 -0.109839 -1.750487 0.886863 34 6 0 -0.010303 -3.111754 0.256773 35 1 0 -0.874038 -3.331930 -0.383343 36 1 0 0.882249 -3.230679 -0.355004 37 1 0 0.008790 -3.889443 1.028705 38 6 0 1.943436 -0.703989 -0.240995 39 1 0 1.837703 0.118415 -0.960720 40 7 0 -5.739123 4.270034 0.578921 41 1 0 -4.438339 2.494056 -0.325659 42 1 0 2.030140 -1.621280 -0.828068 43 6 0 3.234220 -0.466654 0.568032 44 1 0 3.100629 0.417335 1.200350 45 1 0 3.379470 -1.318150 1.245483 46 6 0 4.465698 -0.291338 -0.285249 47 6 0 4.889345 -1.496715 -1.076572 48 1 0 5.895118 -1.406353 -1.486156 49 1 0 4.871477 -2.389710 -0.442800 50 1 0 4.207934 -1.686645 -1.913700 51 6 0 5.106388 0.888448 -0.285891 52 1 0 4.726225 1.682343 0.354029 53 6 0 6.323229 1.244672 -1.061440 54 1 0 6.195748 2.192052 -1.586849 55 1 0 6.617355 0.483689 -1.781116 56 17 0 7.745560 1.494502 0.033695 57 1 0 -6.676686 4.274932 0.190704 58 1 0 -5.839997 4.465709 1.570180 59 1 0 -5.259555 5.070857 0.178868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3742125 0.0739935 0.0683301 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7887195049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000103 -0.000003 0.000063 Rot= 1.000000 -0.000020 0.000007 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705705 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10309393D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73515417D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228429 -0.000009910 -0.000045106 2 6 -0.000635293 -0.000419464 -0.000220917 3 6 0.000068454 0.000199918 0.000271563 4 6 0.000075764 0.000043328 -0.000041028 5 6 0.000040104 -0.000097765 0.000128956 6 6 -0.000324473 -0.000017227 -0.000124915 7 1 0.000338824 0.000216905 0.000024601 8 1 -0.000047003 -0.000002536 -0.000028158 9 1 -0.000001193 0.000004235 -0.000046289 10 1 0.000035305 0.000064873 -0.000039285 11 1 -0.000087316 -0.000042558 -0.000003162 12 1 0.000299012 0.000153571 0.000032844 13 6 0.000302084 0.000248749 -0.000220926 14 1 -0.000342346 -0.000085160 0.000037637 15 1 -0.000012820 -0.000007911 -0.000011628 16 1 -0.000017969 -0.000163695 0.000183254 17 6 0.000297199 -0.000392017 0.000106066 18 1 0.000023718 0.000065365 -0.000051717 19 1 -0.000212774 0.000287755 0.000094526 20 1 -0.000080275 -0.000028639 -0.000156172 21 6 -0.000280070 0.000214430 -0.000059178 22 1 0.000252409 -0.000297558 -0.000144940 23 1 -0.000042847 -0.000003013 0.000095977 24 1 0.000014135 0.000011510 0.000079763 25 6 0.000031752 0.000065017 0.000054462 26 1 -0.000010913 -0.000004404 -0.000006385 27 1 0.000012268 0.000006323 0.000006774 28 6 -0.000024914 0.000066591 0.000017893 29 1 -0.000017272 -0.000026858 -0.000010226 30 1 0.000000825 -0.000047544 0.000007779 31 6 0.000144138 0.000102929 -0.000094678 32 1 0.000005648 0.000104699 0.000043877 33 6 -0.000206786 -0.000177901 0.000071332 34 6 -0.000349111 -0.000144051 0.000565825 35 1 0.000083071 0.000046375 0.000071372 36 1 0.000305585 -0.000054110 -0.000313121 37 1 -0.000038203 0.000113667 -0.000240801 38 6 0.000050635 -0.000041057 -0.000033745 39 1 0.000017516 0.000002593 -0.000009522 40 7 0.000158567 0.000473216 0.000322784 41 1 0.000014988 0.000021287 0.000042317 42 1 0.000009909 0.000048530 0.000006080 43 6 0.000017848 0.000065574 0.000027961 44 1 0.000014232 -0.000053020 -0.000040278 45 1 -0.000007748 0.000037665 -0.000038082 46 6 0.000013993 0.000071464 0.000042575 47 6 -0.000017310 -0.000020992 0.000013608 48 1 -0.000019783 -0.000038028 -0.000037305 49 1 0.000025553 0.000089630 -0.000060931 50 1 0.000043174 -0.000018637 0.000074087 51 6 0.000040065 -0.000015086 -0.000023283 52 1 0.000023391 -0.000038160 -0.000040595 53 6 -0.000019490 -0.000064536 -0.000025850 54 1 -0.000015498 -0.000051952 0.000026288 55 1 -0.000013946 0.000076996 0.000069963 56 17 0.000039962 -0.000030089 -0.000034000 57 1 0.000014143 0.000029782 -0.000014439 58 1 0.000063370 -0.000106838 -0.000544923 59 1 -0.000280712 -0.000432262 0.000241426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635293 RMS 0.000157021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt312 Step number 1 out of a maximum of 20 Point Number: 312 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15389 NET REACTION COORDINATE UP TO THIS POINT = 49.31580 # OF POINTS ALONG THE PATH = 312 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814540 0.669823 0.584586 2 6 0 -2.883233 -0.655560 0.149741 3 6 0 -3.558550 -1.094987 -1.043671 4 6 0 -3.443973 -0.259143 -2.239309 5 6 0 -4.279859 1.032568 -1.898935 6 6 0 -3.800462 1.641919 -0.597482 7 1 0 -1.938169 -0.171103 -0.125386 8 1 0 -2.410203 0.053865 -2.406801 9 1 0 -3.844747 -0.740174 -3.133083 10 1 0 -4.147210 1.717099 -2.740180 11 1 0 -5.342502 0.777946 -1.861549 12 1 0 -2.784897 2.036021 -0.727223 13 6 0 -3.115055 1.301897 1.785922 14 1 0 -2.081353 1.571872 1.560557 15 1 0 -3.656235 2.217969 2.040994 16 1 0 -3.129560 0.654615 2.664893 17 6 0 -5.235434 0.268432 0.975640 18 1 0 -5.247675 -0.475892 1.775176 19 1 0 -5.750189 1.157393 1.350416 20 1 0 -5.828488 -0.119248 0.143905 21 6 0 -4.465848 -2.250662 -1.064512 22 1 0 -3.854575 -3.098089 -1.421992 23 1 0 -4.851138 -2.528654 -0.084133 24 1 0 -5.269001 -2.133023 -1.795277 25 6 0 -2.647296 -1.678753 1.269659 26 1 0 -3.390645 -1.572231 2.064303 27 1 0 -2.773900 -2.692726 0.879407 28 6 0 -1.236739 -1.566848 1.879845 29 1 0 -1.126437 -0.602699 2.382539 30 1 0 -1.162552 -2.333567 2.660916 31 6 0 0.739252 -0.734986 0.648941 32 1 0 0.573527 0.188983 1.206794 33 6 0 -0.109830 -1.749207 0.889559 34 6 0 -0.012648 -3.110390 0.258555 35 1 0 -0.862970 -3.315348 -0.404543 36 1 0 0.893684 -3.240169 -0.333724 37 1 0 -0.024155 -3.891527 1.026399 38 6 0 1.944111 -0.704766 -0.240634 39 1 0 1.838030 0.116507 -0.961667 40 7 0 -5.744555 4.266940 0.580860 41 1 0 -4.441214 2.494071 -0.324026 42 1 0 2.029878 -1.622772 -0.826469 43 6 0 3.235505 -0.466233 0.567083 44 1 0 3.102161 0.418351 1.198388 45 1 0 3.380980 -1.316803 1.245477 46 6 0 4.466903 -0.291594 -0.286558 47 6 0 4.890982 -1.497928 -1.075647 48 1 0 5.885853 -1.398736 -1.507409 49 1 0 4.898652 -2.384439 -0.433958 50 1 0 4.195676 -1.705454 -1.895788 51 6 0 5.107981 0.887887 -0.287514 52 1 0 4.727654 1.681983 0.351880 53 6 0 6.325080 1.244118 -1.062212 54 1 0 6.197564 2.191433 -1.587417 55 1 0 6.620016 0.483731 -1.781638 56 17 0 7.746979 1.493703 0.033310 57 1 0 -6.681700 4.271027 0.191817 58 1 0 -5.845794 4.462412 1.570962 59 1 0 -5.265413 5.066537 0.181002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3743708 0.0739569 0.0683080 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6875042990 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000092 -0.000011 -0.000013 Rot= 1.000000 -0.000019 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705625 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10306407D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73598823D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130264 0.000067696 0.000007439 2 6 0.000576206 0.000397008 0.000267557 3 6 -0.000114132 -0.000226090 -0.000351897 4 6 -0.000033330 0.000056547 0.000060859 5 6 0.000089794 0.000152872 -0.000043452 6 6 0.000199691 0.000002735 0.000085023 7 1 -0.000299068 -0.000171510 -0.000008388 8 1 -0.000021813 -0.000019097 0.000021859 9 1 -0.000002762 -0.000006393 0.000046772 10 1 -0.000036130 -0.000047573 0.000016491 11 1 -0.000027767 0.000006226 -0.000018260 12 1 -0.000290082 -0.000156117 -0.000008820 13 6 -0.000265793 -0.000266158 0.000175441 14 1 0.000278098 0.000099557 -0.000005512 15 1 0.000002878 -0.000030867 0.000001316 16 1 0.000013196 0.000145775 -0.000160276 17 6 -0.000282657 0.000360286 -0.000141725 18 1 0.000004397 -0.000069609 0.000077583 19 1 0.000174098 -0.000250006 -0.000068400 20 1 0.000077196 0.000002166 0.000110231 21 6 0.000343356 -0.000175126 -0.000036966 22 1 -0.000226323 0.000251088 0.000115320 23 1 0.000040245 -0.000015519 -0.000019237 24 1 -0.000046102 0.000036747 -0.000055088 25 6 -0.000022464 -0.000050292 -0.000061804 26 1 -0.000010391 0.000010073 0.000013181 27 1 -0.000024417 -0.000018205 -0.000000526 28 6 -0.000009464 -0.000018395 -0.000015990 29 1 0.000014997 0.000058470 0.000023139 30 1 -0.000020199 0.000029003 0.000006842 31 6 -0.000150709 -0.000056667 0.000169727 32 1 -0.000011425 -0.000169584 -0.000080118 33 6 0.000264731 0.000190857 -0.000093475 34 6 0.000347344 -0.000081298 -0.000593710 35 1 0.000085484 -0.000010760 0.000106784 36 1 -0.000606031 0.000143796 0.000449402 37 1 0.000080999 0.000028872 0.000018252 38 6 -0.000051225 0.000017660 0.000054628 39 1 -0.000017291 -0.000014038 0.000011525 40 7 -0.000213154 -0.000489009 -0.000201144 41 1 0.000051962 -0.000097834 -0.000044576 42 1 -0.000009164 -0.000037709 -0.000011113 43 6 0.000004619 -0.000011508 -0.000003751 44 1 0.000001353 0.000011752 0.000012084 45 1 0.000018745 -0.000020920 0.000010845 46 6 0.000005308 0.000000322 -0.000014719 47 6 -0.000002660 0.000284728 0.000165192 48 1 0.000380180 0.000077254 -0.000125941 49 1 -0.000020879 -0.000363931 0.000314740 50 1 -0.000346306 -0.000056726 -0.000339534 51 6 -0.000021660 0.000014585 -0.000002181 52 1 -0.000012689 0.000021847 0.000007777 53 6 0.000027880 0.000048214 0.000025767 54 1 0.000002854 0.000052254 -0.000013704 55 1 0.000005290 -0.000090543 -0.000086604 56 17 0.000065298 -0.000007072 0.000023669 57 1 -0.000023566 0.000003678 -0.000006118 58 1 -0.000046910 0.000055688 0.000393548 59 1 0.000240628 0.000400799 -0.000179962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606031 RMS 0.000166313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt313 Step number 1 out of a maximum of 20 Point Number: 313 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15626 NET REACTION COORDINATE UP TO THIS POINT = 49.47206 # OF POINTS ALONG THE PATH = 313 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815706 0.669967 0.584171 2 6 0 -2.882855 -0.653775 0.150107 3 6 0 -3.556858 -1.094549 -1.044976 4 6 0 -3.442648 -0.257983 -2.239819 5 6 0 -4.279480 1.033263 -1.899659 6 6 0 -3.801017 1.641593 -0.597646 7 1 0 -1.938667 -0.169567 -0.125096 8 1 0 -2.409015 0.055857 -2.406542 9 1 0 -3.842587 -0.739225 -3.133708 10 1 0 -4.146653 1.717801 -2.740688 11 1 0 -5.342312 0.778041 -1.863692 12 1 0 -2.786016 2.034715 -0.727414 13 6 0 -3.117395 1.301906 1.786286 14 1 0 -2.083023 1.573864 1.562238 15 1 0 -3.659796 2.217245 2.041867 16 1 0 -3.131643 0.654416 2.664461 17 6 0 -5.236972 0.268645 0.974095 18 1 0 -5.249289 -0.475856 1.773981 19 1 0 -5.751290 1.156759 1.349125 20 1 0 -5.829080 -0.119930 0.142429 21 6 0 -4.462985 -2.250498 -1.066336 22 1 0 -3.852673 -3.097281 -1.422990 23 1 0 -4.848914 -2.528901 -0.086298 24 1 0 -5.265548 -2.132824 -1.797865 25 6 0 -2.648099 -1.677608 1.269673 26 1 0 -3.391528 -1.570217 2.064143 27 1 0 -2.775826 -2.691625 0.879812 28 6 0 -1.237741 -1.566144 1.880202 29 1 0 -1.127279 -0.601446 2.382452 30 1 0 -1.164372 -2.332285 2.662016 31 6 0 0.739598 -0.735153 0.651929 32 1 0 0.573654 0.187516 1.210861 33 6 0 -0.110464 -1.748658 0.890034 34 6 0 -0.013223 -3.109455 0.258500 35 1 0 -0.872774 -3.323407 -0.388381 36 1 0 0.882636 -3.230783 -0.346886 37 1 0 -0.003515 -3.888884 1.027855 38 6 0 1.943945 -0.704047 -0.238203 39 1 0 1.837067 0.118085 -0.958067 40 7 0 -5.747393 4.264480 0.583649 41 1 0 -4.441304 2.493670 -0.324748 42 1 0 2.028342 -1.621381 -0.825306 43 6 0 3.237158 -0.467109 0.567482 44 1 0 3.105411 0.416793 1.200169 45 1 0 3.383728 -1.318531 1.244652 46 6 0 4.467767 -0.291831 -0.287850 47 6 0 4.892727 -1.500006 -1.073628 48 1 0 5.875276 -1.389800 -1.533241 49 1 0 4.931361 -2.379060 -0.420057 50 1 0 4.178143 -1.729581 -1.873101 51 6 0 5.107823 0.888359 -0.290179 52 1 0 4.726459 1.682663 0.348476 53 6 0 6.325546 1.245400 -1.063989 54 1 0 6.198969 2.194019 -1.587302 55 1 0 6.620229 0.485848 -1.784882 56 17 0 7.747417 1.492356 0.032608 57 1 0 -6.683406 4.269054 0.191100 58 1 0 -5.852876 4.456193 1.575129 59 1 0 -5.267747 5.068013 0.188758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3744593 0.0739390 0.0683004 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6338879569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000048 0.000018 0.000103 Rot= 1.000000 -0.000015 -0.000006 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705630 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10384672D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73543279D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008641 -0.000064298 0.000051729 2 6 -0.000345295 -0.000287034 -0.000301933 3 6 0.000156090 0.000246643 0.000379659 4 6 0.000051974 0.000002618 -0.000032694 5 6 -0.000194306 -0.000160095 -0.000007678 6 6 -0.000077370 0.000003118 -0.000066627 7 1 0.000163300 0.000080032 0.000005157 8 1 -0.000011486 -0.000004290 -0.000009733 9 1 -0.000009286 -0.000004000 -0.000059168 10 1 0.000031692 0.000041526 -0.000011303 11 1 0.000141054 0.000028629 0.000028110 12 1 0.000224673 0.000107794 -0.000000835 13 6 0.000142199 0.000265302 -0.000095051 14 1 -0.000258567 -0.000076423 0.000025234 15 1 0.000042836 -0.000071111 -0.000019590 16 1 0.000000325 -0.000077826 0.000100952 17 6 0.000166611 -0.000339334 0.000107447 18 1 0.000003250 0.000062787 -0.000089856 19 1 -0.000113668 0.000175647 0.000000799 20 1 -0.000035814 0.000032975 -0.000018734 21 6 -0.000290965 0.000164944 0.000113603 22 1 0.000262570 -0.000323442 -0.000160891 23 1 0.000014839 0.000041996 -0.000019897 24 1 -0.000063300 0.000010060 0.000001287 25 6 0.000029418 0.000054965 -0.000001377 26 1 -0.000001844 0.000006841 0.000012665 27 1 0.000018947 0.000038015 -0.000007881 28 6 0.000055637 0.000051647 0.000074845 29 1 -0.000015837 -0.000118096 -0.000041437 30 1 0.000034499 0.000022468 -0.000053774 31 6 0.000085430 -0.000000649 -0.000087274 32 1 0.000014530 0.000140972 0.000072895 33 6 -0.000187205 -0.000073414 0.000127823 34 6 -0.000350050 0.000309436 0.000547575 35 1 -0.000210336 -0.000047396 -0.000146912 36 1 0.000649453 -0.000154429 -0.000533541 37 1 -0.000022428 -0.000126889 0.000114370 38 6 0.000067153 -0.000001587 0.000002938 39 1 0.000012162 0.000019885 -0.000008497 40 7 0.000071225 0.000575592 0.000115345 41 1 -0.000098471 0.000140303 0.000038372 42 1 0.000007527 0.000000481 0.000003826 43 6 0.000009928 0.000006819 -0.000001981 44 1 -0.000006405 -0.000018169 -0.000014216 45 1 -0.000017110 0.000006448 -0.000008169 46 6 -0.000008351 -0.000054170 -0.000030203 47 6 0.000044212 -0.000391880 -0.000173561 48 1 -0.000466071 -0.000069596 0.000258151 49 1 -0.000009743 0.000402638 -0.000362782 50 1 0.000438515 0.000116896 0.000359802 51 6 0.000010793 -0.000010914 -0.000041565 52 1 0.000003176 -0.000022868 -0.000008157 53 6 -0.000015901 -0.000038047 -0.000072143 54 1 -0.000008185 -0.000046100 0.000014823 55 1 -0.000009429 0.000092234 0.000072068 56 17 -0.000020147 -0.000056983 -0.000033178 57 1 0.000189750 0.000029207 0.000094873 58 1 0.000025801 -0.000097456 -0.000484794 59 1 -0.000330637 -0.000542421 0.000281083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649453 RMS 0.000172220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt314 Step number 1 out of a maximum of 20 Point Number: 314 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15451 NET REACTION COORDINATE UP TO THIS POINT = 49.62657 # OF POINTS ALONG THE PATH = 314 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817327 0.670647 0.584471 2 6 0 -2.882617 -0.653280 0.150039 3 6 0 -3.556082 -1.093254 -1.044096 4 6 0 -3.441198 -0.256850 -2.239335 5 6 0 -4.279371 1.033616 -1.899785 6 6 0 -3.802571 1.643177 -0.597241 7 1 0 -1.938307 -0.167652 -0.124143 8 1 0 -2.407525 0.057526 -2.405209 9 1 0 -3.840113 -0.738290 -3.133739 10 1 0 -4.146415 1.718660 -2.740610 11 1 0 -5.341528 0.777667 -1.863765 12 1 0 -2.787362 2.038448 -0.725524 13 6 0 -3.119664 1.303008 1.786957 14 1 0 -2.085529 1.572846 1.562885 15 1 0 -3.661189 2.219086 2.041086 16 1 0 -3.135115 0.655982 2.665978 17 6 0 -5.238249 0.267379 0.973581 18 1 0 -5.250732 -0.478160 1.771954 19 1 0 -5.753669 1.155499 1.348926 20 1 0 -5.830378 -0.119345 0.140953 21 6 0 -4.462223 -2.250021 -1.067061 22 1 0 -3.849681 -3.096476 -1.425270 23 1 0 -4.847998 -2.529353 -0.087450 24 1 0 -5.264930 -2.132212 -1.798461 25 6 0 -2.647358 -1.676223 1.270273 26 1 0 -3.389601 -1.567331 2.065730 27 1 0 -2.777110 -2.689998 0.880980 28 6 0 -1.236119 -1.566912 1.879804 29 1 0 -1.125104 -0.604095 2.384692 30 1 0 -1.162196 -2.335185 2.659184 31 6 0 0.740144 -0.733449 0.650754 32 1 0 0.574674 0.189263 1.210621 33 6 0 -0.109510 -1.747528 0.888839 34 6 0 -0.011031 -3.108587 0.258500 35 1 0 -0.889116 -3.338449 -0.358366 36 1 0 0.866990 -3.220986 -0.378307 37 1 0 0.035026 -3.885238 1.029980 38 6 0 1.945014 -0.702001 -0.238831 39 1 0 1.840036 0.122050 -0.956862 40 7 0 -5.752511 4.262775 0.583975 41 1 0 -4.445292 2.494412 -0.324604 42 1 0 2.029170 -1.618396 -0.827508 43 6 0 3.237612 -0.468389 0.568337 44 1 0 3.106567 0.414582 1.202389 45 1 0 3.382413 -1.321262 1.244016 46 6 0 4.468388 -0.293272 -0.286473 47 6 0 4.895540 -1.500930 -1.071695 48 1 0 5.882665 -1.392986 -1.517905 49 1 0 4.923291 -2.381673 -0.422779 50 1 0 4.191579 -1.723787 -1.880025 51 6 0 5.107360 0.887538 -0.290062 52 1 0 4.725361 1.681968 0.348022 53 6 0 6.324521 1.245085 -1.064362 54 1 0 6.197520 2.194234 -1.586358 55 1 0 6.618829 0.486900 -1.786358 56 17 0 7.747293 1.490361 0.031521 57 1 0 -6.687816 4.266943 0.190992 58 1 0 -5.858467 4.455526 1.574164 59 1 0 -5.272450 5.063611 0.188308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3746469 0.0739232 0.0682912 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5559236235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000012 0.000040 0.000029 Rot= 1.000000 -0.000026 -0.000000 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705817 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10480259D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73693380D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033565 0.000088857 -0.000031248 2 6 0.000259545 0.000263694 0.000393812 3 6 -0.000208762 -0.000266151 -0.000444649 4 6 0.000011008 0.000079355 0.000067356 5 6 0.000272770 0.000201299 0.000035115 6 6 -0.000011868 0.000046618 0.000008080 7 1 -0.000140706 -0.000036888 0.000009641 8 1 -0.000062134 -0.000016073 -0.000002220 9 1 0.000010467 0.000007531 0.000048210 10 1 -0.000043053 -0.000059163 0.000041283 11 1 -0.000155103 -0.000035710 -0.000035044 12 1 -0.000263967 -0.000115469 0.000017179 13 6 -0.000179952 -0.000281989 0.000037782 14 1 0.000203014 0.000108925 0.000010496 15 1 -0.000016626 -0.000013780 0.000001932 16 1 -0.000000668 0.000088813 -0.000115842 17 6 -0.000122956 0.000320063 -0.000140829 18 1 0.000013525 -0.000061175 0.000103480 19 1 0.000109893 -0.000169735 -0.000004149 20 1 0.000052887 -0.000046882 0.000006423 21 6 0.000462224 -0.000144839 -0.000151928 22 1 -0.000298309 0.000351000 0.000161436 23 1 -0.000019919 -0.000063258 0.000069693 24 1 0.000006729 0.000029422 0.000001020 25 6 -0.000024857 0.000019862 0.000074208 26 1 0.000019014 -0.000017169 -0.000031817 27 1 -0.000025420 -0.000064034 0.000016881 28 6 -0.000081657 -0.000049996 -0.000094262 29 1 0.000028016 0.000145238 0.000043764 30 1 -0.000041601 -0.000057152 0.000073189 31 6 -0.000009118 0.000074058 0.000020661 32 1 -0.000012032 -0.000110234 -0.000084136 33 6 0.000134941 0.000026833 -0.000130041 34 6 0.000383256 -0.000276235 -0.000555903 35 1 0.000149395 0.000051956 0.000085375 36 1 -0.000588671 0.000184593 0.000552797 37 1 0.000010463 0.000033021 -0.000029768 38 6 -0.000080229 0.000028085 -0.000038553 39 1 -0.000012761 -0.000037236 0.000008784 40 7 -0.000204668 -0.000644418 -0.000021144 41 1 0.000178310 -0.000200649 -0.000048039 42 1 0.000000188 0.000038440 0.000000796 43 6 0.000051740 -0.000026559 0.000013314 44 1 0.000006471 0.000010236 0.000000765 45 1 0.000013431 0.000011841 -0.000002607 46 6 0.000056723 0.000080992 0.000041769 47 6 -0.000048489 0.000430277 0.000305145 48 1 0.000586440 0.000039478 -0.000256742 49 1 -0.000055966 -0.000421561 0.000360545 50 1 -0.000431716 -0.000076466 -0.000414440 51 6 -0.000064192 -0.000053172 0.000030408 52 1 0.000007342 -0.000000488 -0.000003870 53 6 -0.000019179 0.000064792 0.000076424 54 1 0.000003320 0.000033062 -0.000012642 55 1 0.000005314 -0.000102773 -0.000065098 56 17 -0.000005056 -0.000028677 -0.000028414 57 1 -0.000163014 -0.000000708 -0.000088528 58 1 -0.000013216 0.000055870 0.000354581 59 1 0.000335873 0.000564429 -0.000240433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644418 RMS 0.000180632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt315 Step number 1 out of a maximum of 20 Point Number: 315 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15525 NET REACTION COORDINATE UP TO THIS POINT = 49.78183 # OF POINTS ALONG THE PATH = 315 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816497 0.670778 0.583879 2 6 0 -2.883094 -0.652187 0.151237 3 6 0 -3.555033 -1.093045 -1.045242 4 6 0 -3.439504 -0.255914 -2.239610 5 6 0 -4.278338 1.034149 -1.900108 6 6 0 -3.802293 1.642776 -0.597610 7 1 0 -1.938660 -0.166966 -0.122514 8 1 0 -2.406089 0.059034 -2.404817 9 1 0 -3.837509 -0.737114 -3.134351 10 1 0 -4.145472 1.719004 -2.740720 11 1 0 -5.341016 0.777369 -1.865687 12 1 0 -2.787813 2.037719 -0.726123 13 6 0 -3.119502 1.303136 1.786206 14 1 0 -2.085147 1.575692 1.563003 15 1 0 -3.662582 2.218174 2.041551 16 1 0 -3.133999 0.655448 2.664312 17 6 0 -5.237495 0.268115 0.972749 18 1 0 -5.249811 -0.476649 1.772455 19 1 0 -5.753246 1.155655 1.347652 20 1 0 -5.828382 -0.120893 0.140183 21 6 0 -4.460656 -2.249036 -1.068112 22 1 0 -3.850457 -3.095020 -1.425626 23 1 0 -4.847433 -2.528895 -0.088610 24 1 0 -5.262920 -2.130711 -1.799822 25 6 0 -2.648300 -1.675320 1.271481 26 1 0 -3.389937 -1.565857 2.067165 27 1 0 -2.778899 -2.689707 0.883408 28 6 0 -1.236709 -1.565404 1.879662 29 1 0 -1.124924 -0.600875 2.382261 30 1 0 -1.163002 -2.332095 2.661116 31 6 0 0.738644 -0.733479 0.647452 32 1 0 0.570968 0.190560 1.204065 33 6 0 -0.110062 -1.748000 0.888322 34 6 0 -0.008933 -3.110942 0.262095 35 1 0 -0.889459 -3.347881 -0.348346 36 1 0 0.865387 -3.217407 -0.377219 37 1 0 0.047489 -3.884618 1.036574 38 6 0 1.944518 -0.701718 -0.240793 39 1 0 1.839714 0.122172 -0.958850 40 7 0 -5.755319 4.259877 0.587328 41 1 0 -4.443621 2.493622 -0.324671 42 1 0 2.030712 -1.617605 -0.829668 43 6 0 3.236413 -0.467004 0.567987 44 1 0 3.104506 0.416727 1.200870 45 1 0 3.380553 -1.319098 1.244769 46 6 0 4.468406 -0.292897 -0.285163 47 6 0 4.894051 -1.500756 -1.071541 48 1 0 5.897639 -1.409498 -1.488680 49 1 0 4.883540 -2.390031 -0.431298 50 1 0 4.207629 -1.699687 -1.903247 51 6 0 5.107756 0.887448 -0.288924 52 1 0 4.726366 1.682794 0.348336 53 6 0 6.324996 1.242368 -1.064280 54 1 0 6.198598 2.189826 -1.589743 55 1 0 6.618231 0.480891 -1.783826 56 17 0 7.747506 1.490422 0.030834 57 1 0 -6.690664 4.263292 0.192652 58 1 0 -5.863203 4.450539 1.578796 59 1 0 -5.276007 5.065092 0.194371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3747674 0.0739252 0.0682984 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6533476933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000029 -0.000008 0.000066 Rot= 1.000000 -0.000012 -0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705669 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10439511D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73479986D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114525 -0.000066744 0.000088643 2 6 -0.000051036 -0.000137143 -0.000501427 3 6 0.000333100 0.000347737 0.000571369 4 6 0.000003716 -0.000034282 -0.000010424 5 6 -0.000366057 -0.000233004 -0.000069754 6 6 0.000156304 -0.000100321 -0.000012012 7 1 0.000012268 -0.000059159 -0.000025288 8 1 0.000065406 0.000006137 0.000021070 9 1 -0.000038909 -0.000022640 -0.000064807 10 1 0.000042282 0.000083887 -0.000083777 11 1 0.000234470 0.000068560 0.000045250 12 1 0.000235118 0.000069044 -0.000025077 13 6 0.000144902 0.000306196 0.000077290 14 1 -0.000229091 -0.000070909 0.000013212 15 1 0.000047303 -0.000092007 -0.000017282 16 1 0.000017429 -0.000029182 0.000088811 17 6 -0.000052603 -0.000292957 0.000107733 18 1 0.000007187 0.000072521 -0.000122071 19 1 -0.000061477 0.000095604 -0.000050807 20 1 -0.000007505 0.000073180 0.000094490 21 6 -0.000566154 0.000165156 0.000260224 22 1 0.000410809 -0.000509018 -0.000237220 23 1 0.000096723 0.000106172 -0.000120960 24 1 -0.000087403 0.000018124 -0.000036406 25 6 0.000034197 -0.000044770 -0.000136480 26 1 -0.000048697 0.000041191 0.000063335 27 1 0.000025365 0.000100538 -0.000028588 28 6 0.000162925 0.000052637 0.000098282 29 1 -0.000031771 -0.000190279 -0.000064782 30 1 0.000047486 0.000106627 -0.000104861 31 6 -0.000183163 -0.000120636 0.000040733 32 1 0.000004770 -0.000003158 0.000033989 33 6 -0.000011751 0.000081634 0.000060131 34 6 -0.000353800 0.000037918 0.000632748 35 1 0.000175385 0.000020977 0.000062891 36 1 0.000409497 -0.000229192 -0.000413460 37 1 -0.000088290 0.000224338 -0.000282274 38 6 0.000073958 0.000061504 0.000044292 39 1 0.000008842 0.000030734 -0.000027674 40 7 0.000124856 0.000866622 -0.000046767 41 1 -0.000260396 0.000261702 0.000057414 42 1 -0.000010044 -0.000126546 -0.000031702 43 6 -0.000087512 0.000034899 0.000018728 44 1 -0.000015397 -0.000012231 -0.000013785 45 1 -0.000016205 0.000007353 -0.000002141 46 6 -0.000067873 -0.000096404 0.000000190 47 6 0.000112790 -0.000438385 -0.000245806 48 1 -0.000609191 0.000012874 0.000262868 49 1 0.000072410 0.000384787 -0.000316911 50 1 0.000321716 0.000047260 0.000326154 51 6 0.000091024 0.000085244 -0.000023760 52 1 0.000001727 -0.000003357 -0.000003638 53 6 -0.000008021 -0.000103950 -0.000091228 54 1 -0.000014957 -0.000044638 0.000018411 55 1 -0.000011142 0.000099886 0.000071672 56 17 0.000082735 -0.000010007 -0.000000885 57 1 0.000351946 0.000049058 0.000169627 58 1 0.000004605 -0.000120287 -0.000509340 59 1 -0.000520280 -0.000828890 0.000391836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866622 RMS 0.000206744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt316 Step number 1 out of a maximum of 20 Point Number: 316 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15482 NET REACTION COORDINATE UP TO THIS POINT = 49.93665 # OF POINTS ALONG THE PATH = 316 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818352 0.671127 0.584415 2 6 0 -2.881444 -0.651363 0.149788 3 6 0 -3.553904 -1.091641 -1.044550 4 6 0 -3.439113 -0.254911 -2.239432 5 6 0 -4.278564 1.034840 -1.900343 6 6 0 -3.803329 1.643993 -0.596945 7 1 0 -1.937934 -0.164992 -0.124131 8 1 0 -2.405433 0.060414 -2.404172 9 1 0 -3.837015 -0.736472 -3.134147 10 1 0 -4.145199 1.720282 -2.740899 11 1 0 -5.340541 0.778312 -1.865451 12 1 0 -2.788489 2.040020 -0.724304 13 6 0 -3.122218 1.303638 1.787903 14 1 0 -2.088399 1.575747 1.564493 15 1 0 -3.665553 2.218489 2.042660 16 1 0 -3.136690 0.655861 2.666274 17 6 0 -5.239334 0.266680 0.972240 18 1 0 -5.251399 -0.478445 1.770990 19 1 0 -5.755574 1.154288 1.346829 20 1 0 -5.830286 -0.121242 0.139637 21 6 0 -4.459216 -2.249168 -1.068228 22 1 0 -3.845753 -3.095273 -1.426556 23 1 0 -4.844673 -2.528834 -0.088836 24 1 0 -5.261735 -2.131370 -1.799801 25 6 0 -2.646096 -1.675158 1.269255 26 1 0 -3.388895 -1.567040 2.064456 27 1 0 -2.774758 -2.688729 0.879158 28 6 0 -1.235262 -1.564761 1.879215 29 1 0 -1.124532 -0.600478 2.381502 30 1 0 -1.161808 -2.330828 2.660792 31 6 0 0.738737 -0.732561 0.647338 32 1 0 0.570340 0.191834 1.202919 33 6 0 -0.108118 -1.747653 0.889404 34 6 0 -0.006416 -3.110383 0.263469 35 1 0 -0.873067 -3.335720 -0.369353 36 1 0 0.881632 -3.227974 -0.356632 37 1 0 0.021360 -3.886020 1.035061 38 6 0 1.944686 -0.702358 -0.240780 39 1 0 1.839949 0.118982 -0.961988 40 7 0 -5.760846 4.258380 0.588143 41 1 0 -4.447644 2.494308 -0.324447 42 1 0 2.031504 -1.620798 -0.826394 43 6 0 3.234987 -0.464274 0.568704 44 1 0 3.101790 0.421380 1.198595 45 1 0 3.378617 -1.314219 1.248320 46 6 0 4.467381 -0.292796 -0.283997 47 6 0 4.890692 -1.500722 -1.071967 48 1 0 5.901653 -1.416513 -1.470382 49 1 0 4.859944 -2.394273 -0.439288 50 1 0 4.216854 -1.684933 -1.916923 51 6 0 5.109226 0.886405 -0.288056 52 1 0 4.729468 1.682709 0.348976 53 6 0 6.326332 1.238999 -1.064440 54 1 0 6.199708 2.185176 -1.591961 55 1 0 6.619315 0.476219 -1.782292 56 17 0 7.749510 1.489401 0.029652 57 1 0 -6.696227 4.261087 0.195654 58 1 0 -5.866757 4.449821 1.578630 59 1 0 -5.282921 5.060531 0.193066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3749354 0.0739034 0.0682850 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6120549897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000115 -0.000000 -0.000038 Rot= 1.000000 -0.000029 0.000008 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705866 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10356386D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73600243D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122929 0.000100351 -0.000049403 2 6 -0.000019961 0.000021889 0.000511115 3 6 -0.000352126 -0.000328372 -0.000553338 4 6 0.000088283 0.000125974 0.000031218 5 6 0.000339415 0.000206390 0.000064874 6 6 -0.000255504 0.000181860 -0.000003631 7 1 0.000078713 0.000103592 0.000029537 8 1 -0.000135507 -0.000032792 -0.000042240 9 1 0.000022303 -0.000005829 0.000001850 10 1 -0.000039703 -0.000083385 0.000108210 11 1 -0.000199070 -0.000067037 -0.000030452 12 1 -0.000186031 -0.000035663 0.000028335 13 6 -0.000133475 -0.000224764 -0.000081508 14 1 0.000122303 0.000078785 0.000015946 15 1 -0.000012847 -0.000021954 -0.000002825 16 1 -0.000014560 0.000044299 -0.000075469 17 6 0.000130821 0.000153461 -0.000057715 18 1 -0.000010065 -0.000077205 0.000116982 19 1 0.000010989 -0.000021011 0.000037752 20 1 -0.000021363 -0.000067385 -0.000118591 21 6 0.000686570 -0.000155881 -0.000297045 22 1 -0.000408418 0.000489386 0.000206464 23 1 -0.000109668 -0.000122537 0.000179052 24 1 -0.000011013 -0.000004138 0.000001203 25 6 -0.000024437 0.000116013 0.000137090 26 1 0.000067153 -0.000054786 -0.000079869 27 1 -0.000018479 -0.000096705 0.000010958 28 6 -0.000123778 -0.000015522 -0.000034396 29 1 0.000019282 0.000104174 0.000048909 30 1 -0.000024924 -0.000065816 0.000051923 31 6 0.000201783 0.000085934 -0.000156168 32 1 0.000019214 0.000078296 0.000021952 33 6 -0.000052013 -0.000064225 0.000016440 34 6 0.000338688 0.000287603 -0.000499099 35 1 -0.000432160 -0.000056114 -0.000240438 36 1 -0.000053444 0.000114062 0.000153087 37 1 0.000039214 -0.000439411 0.000577009 38 6 -0.000047001 -0.000085335 -0.000073782 39 1 -0.000009741 -0.000042409 0.000038015 40 7 -0.000204461 -0.000765373 0.000095575 41 1 0.000306433 -0.000253757 -0.000074059 42 1 0.000014710 0.000153559 0.000077505 43 6 0.000036326 0.000026368 -0.000014225 44 1 0.000017470 0.000004239 -0.000007790 45 1 0.000010003 0.000009078 0.000001368 46 6 0.000034035 0.000091345 0.000017005 47 6 -0.000083672 -0.000038215 -0.000069181 48 1 -0.000109670 -0.000074324 -0.000038102 49 1 0.000039225 0.000171533 -0.000133091 50 1 0.000169677 -0.000007089 0.000242460 51 6 -0.000075128 -0.000111758 0.000046045 52 1 0.000004494 -0.000007225 0.000000518 53 6 0.000038042 -0.000008020 0.000062296 54 1 0.000015933 0.000029757 -0.000012202 55 1 0.000016555 -0.000062171 -0.000047881 56 17 0.000011474 -0.000014072 -0.000043914 57 1 -0.000275887 -0.000027213 -0.000124221 58 1 -0.000001924 0.000057186 0.000317946 59 1 0.000443993 0.000702359 -0.000288003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765373 RMS 0.000184326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt317 Step number 1 out of a maximum of 20 Point Number: 317 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15051 NET REACTION COORDINATE UP TO THIS POINT = 50.08716 # OF POINTS ALONG THE PATH = 317 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817756 0.670793 0.584334 2 6 0 -2.882181 -0.651153 0.150840 3 6 0 -3.553213 -1.091908 -1.046445 4 6 0 -3.438193 -0.253781 -2.240193 5 6 0 -4.278464 1.035123 -1.899620 6 6 0 -3.803834 1.643689 -0.596533 7 1 0 -1.937879 -0.164139 -0.121640 8 1 0 -2.405297 0.062162 -2.405371 9 1 0 -3.835553 -0.734871 -3.135498 10 1 0 -4.146036 1.720903 -2.739565 11 1 0 -5.340925 0.776840 -1.865781 12 1 0 -2.789415 2.039673 -0.724066 13 6 0 -3.122599 1.303162 1.787680 14 1 0 -2.088916 1.578398 1.565115 15 1 0 -3.667867 2.216556 2.044003 16 1 0 -3.136039 0.654281 2.664973 17 6 0 -5.238585 0.265822 0.971760 18 1 0 -5.251058 -0.479092 1.771354 19 1 0 -5.756432 1.153000 1.345691 20 1 0 -5.828215 -0.123666 0.138201 21 6 0 -4.457389 -2.248981 -1.070138 22 1 0 -3.846444 -3.093967 -1.428036 23 1 0 -4.844294 -2.529977 -0.090801 24 1 0 -5.259902 -2.131478 -1.801947 25 6 0 -2.646431 -1.675505 1.269624 26 1 0 -3.390213 -1.570557 2.063823 27 1 0 -2.771996 -2.689496 0.878601 28 6 0 -1.236298 -1.562456 1.880256 29 1 0 -1.126366 -0.597195 2.381293 30 1 0 -1.162219 -2.327627 2.662834 31 6 0 0.739301 -0.732121 0.647925 32 1 0 0.572351 0.193071 1.203216 33 6 0 -0.108949 -1.746382 0.890527 34 6 0 -0.009250 -3.109739 0.264011 35 1 0 -0.858893 -3.319230 -0.399793 36 1 0 0.898710 -3.239452 -0.324051 37 1 0 -0.020293 -3.887444 1.037480 38 6 0 1.944912 -0.703320 -0.240181 39 1 0 1.839123 0.115993 -0.963346 40 7 0 -5.762592 4.255974 0.589657 41 1 0 -4.445709 2.493955 -0.323973 42 1 0 2.032446 -1.622531 -0.823503 43 6 0 3.235132 -0.462149 0.568534 44 1 0 3.101562 0.425341 1.195889 45 1 0 3.379375 -1.309971 1.250744 46 6 0 4.467293 -0.291969 -0.284647 47 6 0 4.889057 -1.500468 -1.072001 48 1 0 5.893183 -1.412484 -1.484764 49 1 0 4.873025 -2.390430 -0.435139 50 1 0 4.206278 -1.694289 -1.905968 51 6 0 5.110481 0.886267 -0.288531 52 1 0 4.732092 1.682977 0.348855 53 6 0 6.328106 1.237243 -1.065111 54 1 0 6.202357 2.182572 -1.594582 55 1 0 6.621144 0.472783 -1.781501 56 17 0 7.750423 1.489053 0.029159 57 1 0 -6.697915 4.257754 0.194929 58 1 0 -5.871178 4.445294 1.581312 59 1 0 -5.284691 5.062746 0.197854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3750709 0.0738918 0.0682840 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6717008528 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000072 -0.000023 0.000040 Rot= 1.000000 -0.000008 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705458 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10223201D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73408925D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127296 -0.000148880 0.000083545 2 6 0.000023915 0.000049222 -0.000648251 3 6 0.000449977 0.000454694 0.000690273 4 6 -0.000162420 -0.000134157 -0.000059004 5 6 -0.000437337 -0.000205978 -0.000123643 6 6 0.000405209 -0.000275057 -0.000071986 7 1 -0.000197308 -0.000162755 -0.000031191 8 1 0.000198522 0.000056685 0.000051775 9 1 -0.000034297 0.000045099 0.000036623 10 1 0.000016587 0.000064929 -0.000095824 11 1 0.000310426 0.000122446 0.000037151 12 1 0.000125075 0.000003603 -0.000034983 13 6 0.000100702 0.000198277 0.000088333 14 1 -0.000163518 -0.000067738 0.000016141 15 1 0.000028255 -0.000057458 -0.000016975 16 1 0.000028744 -0.000016734 0.000069174 17 6 -0.000257777 -0.000113263 -0.000018675 18 1 0.000030479 0.000103319 -0.000133700 19 1 0.000078990 -0.000096533 -0.000071473 20 1 0.000096292 0.000087731 0.000219391 21 6 -0.000809715 0.000203595 0.000319036 22 1 0.000505936 -0.000613276 -0.000264659 23 1 0.000174009 0.000148510 -0.000218904 24 1 -0.000000844 0.000048845 0.000017065 25 6 0.000035042 -0.000146988 -0.000161194 26 1 -0.000090962 0.000060752 0.000098566 27 1 0.000011871 0.000095473 0.000009902 28 6 0.000055785 0.000043670 -0.000017328 29 1 -0.000004949 -0.000024128 -0.000029520 30 1 -0.000002703 0.000014167 -0.000002675 31 6 -0.000173646 -0.000026215 0.000198537 32 1 -0.000016585 -0.000119666 -0.000045714 33 6 0.000062292 0.000059381 -0.000019297 34 6 -0.000369547 -0.000466824 0.000490640 35 1 0.000554433 0.000060830 0.000413240 36 1 -0.000220071 -0.000045535 -0.000018909 37 1 0.000024285 0.000562117 -0.000801299 38 6 0.000044744 0.000063335 0.000085193 39 1 0.000011481 0.000030665 -0.000029303 40 7 0.000180306 0.000934339 -0.000036706 41 1 -0.000386816 0.000312642 0.000133627 42 1 -0.000024095 -0.000159177 -0.000098482 43 6 -0.000001962 0.000074130 0.000038792 44 1 0.000003084 -0.000051231 -0.000015357 45 1 0.000002935 0.000005017 -0.000032612 46 6 -0.000011805 -0.000019103 0.000008957 47 6 0.000035141 0.000207053 0.000191247 48 1 0.000310486 0.000067953 -0.000112285 49 1 -0.000001707 -0.000272893 0.000274006 50 1 -0.000349685 -0.000058613 -0.000347118 51 6 0.000102135 0.000096713 -0.000054868 52 1 -0.000002580 -0.000012774 -0.000033496 53 6 -0.000006095 -0.000051175 -0.000069282 54 1 -0.000018891 -0.000030782 0.000025864 55 1 -0.000022095 0.000077926 0.000054304 56 17 0.000104534 -0.000011348 0.000022423 57 1 0.000366697 0.000075557 0.000134877 58 1 0.000018399 -0.000125192 -0.000503506 59 1 -0.000602059 -0.000915207 0.000409536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934339 RMS 0.000237651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt318 Step number 1 out of a maximum of 20 Point Number: 318 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15513 NET REACTION COORDINATE UP TO THIS POINT = 50.24229 # OF POINTS ALONG THE PATH = 318 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818617 0.670345 0.583906 2 6 0 -2.881967 -0.650972 0.148847 3 6 0 -3.553715 -1.090445 -1.045831 4 6 0 -3.438963 -0.252943 -2.240174 5 6 0 -4.279165 1.036104 -1.900440 6 6 0 -3.804142 1.644383 -0.596676 7 1 0 -1.938560 -0.164562 -0.124639 8 1 0 -2.405225 0.063425 -2.404153 9 1 0 -3.836550 -0.733628 -3.135124 10 1 0 -4.146515 1.721978 -2.740538 11 1 0 -5.340753 0.779290 -1.865307 12 1 0 -2.789949 2.041588 -0.723926 13 6 0 -3.123433 1.302649 1.787884 14 1 0 -2.089920 1.576334 1.565046 15 1 0 -3.668063 2.216596 2.043149 16 1 0 -3.137234 0.654312 2.665860 17 6 0 -5.239250 0.265106 0.971397 18 1 0 -5.250701 -0.479959 1.770125 19 1 0 -5.755576 1.151986 1.346374 20 1 0 -5.829730 -0.123411 0.139075 21 6 0 -4.458150 -2.248567 -1.070597 22 1 0 -3.843195 -3.093983 -1.428664 23 1 0 -4.843670 -2.529007 -0.091606 24 1 0 -5.260027 -2.131326 -1.802590 25 6 0 -2.646642 -1.675160 1.268110 26 1 0 -3.391430 -1.569546 2.061767 27 1 0 -2.771599 -2.688949 0.877176 28 6 0 -1.237292 -1.561619 1.880480 29 1 0 -1.127925 -0.595596 2.380336 30 1 0 -1.164779 -2.325904 2.664262 31 6 0 0.739997 -0.732438 0.650769 32 1 0 0.572774 0.192247 1.206245 33 6 0 -0.108768 -1.746361 0.892414 34 6 0 -0.010189 -3.108735 0.264615 35 1 0 -0.859281 -3.316353 -0.398201 36 1 0 0.895809 -3.237677 -0.326176 37 1 0 -0.020257 -3.888312 1.032960 38 6 0 1.945081 -0.703546 -0.238646 39 1 0 1.838569 0.116197 -0.961375 40 7 0 -5.766147 4.254831 0.590854 41 1 0 -4.449686 2.493554 -0.322656 42 1 0 2.030282 -1.622914 -0.822816 43 6 0 3.237095 -0.463381 0.567878 44 1 0 3.104561 0.422971 1.196785 45 1 0 3.382492 -1.312158 1.248559 46 6 0 4.468760 -0.292270 -0.286416 47 6 0 4.891524 -1.502588 -1.070239 48 1 0 5.880991 -1.401462 -1.516073 49 1 0 4.912297 -2.383636 -0.419495 50 1 0 4.185857 -1.722074 -1.879837 51 6 0 5.111149 0.886603 -0.291051 52 1 0 4.731025 1.683274 0.345265 53 6 0 6.329284 1.239077 -1.066032 54 1 0 6.203731 2.185672 -1.593088 55 1 0 6.623018 0.476582 -1.783876 56 17 0 7.751645 1.488495 0.029267 57 1 0 -6.700784 4.257471 0.196346 58 1 0 -5.873972 4.443786 1.581433 59 1 0 -5.288441 5.058194 0.198397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3751253 0.0738595 0.0682590 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5679879548 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000060 -0.000000 0.000008 Rot= 1.000000 -0.000011 -0.000005 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705839 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10378068D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73677400D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143409 0.000228287 -0.000103439 2 6 0.000104581 -0.000056455 0.000664350 3 6 -0.000453686 -0.000488077 -0.000762101 4 6 0.000260967 0.000292305 0.000177690 5 6 0.000451948 0.000193976 0.000177025 6 6 -0.000503164 0.000274852 0.000144179 7 1 0.000214950 0.000162403 0.000027422 8 1 -0.000285663 -0.000104613 -0.000053850 9 1 0.000000088 -0.000130355 -0.000160383 10 1 0.000005541 -0.000010957 0.000032319 11 1 -0.000388473 -0.000155635 -0.000046030 12 1 -0.000078264 -0.000006329 0.000059404 13 6 -0.000114181 -0.000153339 0.000000190 14 1 0.000129696 0.000077265 -0.000001953 15 1 0.000003457 -0.000015849 0.000006604 16 1 -0.000032956 0.000045944 -0.000086825 17 6 0.000247217 -0.000000232 0.000034694 18 1 -0.000018172 -0.000122465 0.000141776 19 1 -0.000162789 0.000191116 0.000076373 20 1 -0.000136025 -0.000080523 -0.000245790 21 6 0.000914487 -0.000243721 -0.000313451 22 1 -0.000493027 0.000570211 0.000235160 23 1 -0.000158583 -0.000149178 0.000258557 24 1 -0.000127832 -0.000004645 -0.000096665 25 6 -0.000025555 0.000124144 0.000069892 26 1 0.000071381 -0.000032637 -0.000076194 27 1 -0.000024596 -0.000068319 -0.000019856 28 6 0.000016941 0.000055120 0.000111829 29 1 -0.000013822 -0.000099547 -0.000009503 30 1 0.000030520 0.000064757 -0.000075341 31 6 0.000056720 -0.000049899 -0.000030379 32 1 0.000014084 0.000058495 0.000029050 33 6 -0.000020781 0.000060969 0.000085950 34 6 0.000156085 0.000301577 -0.000411347 35 1 -0.000225818 -0.000044593 -0.000113697 36 1 0.000034886 -0.000001041 -0.000027070 37 1 0.000027911 -0.000259863 0.000444539 38 6 -0.000014946 -0.000080984 -0.000005294 39 1 -0.000001130 -0.000014449 0.000018451 40 7 -0.000321105 -0.000896940 -0.000071468 41 1 0.000417531 -0.000305107 -0.000173876 42 1 0.000018912 0.000102651 0.000070795 43 6 -0.000002494 -0.000058734 -0.000034567 44 1 -0.000004514 0.000039405 0.000019317 45 1 -0.000012769 -0.000009580 0.000020124 46 6 0.000030332 -0.000024808 -0.000077111 47 6 0.000004021 -0.000175504 -0.000087644 48 1 -0.000229539 0.000013195 0.000151920 49 1 0.000010928 0.000139369 -0.000152448 50 1 0.000216944 0.000055385 0.000166773 51 6 -0.000034319 -0.000059151 -0.000044675 52 1 -0.000001698 0.000010193 0.000023781 53 6 0.000024073 0.000033979 -0.000002956 54 1 -0.000001447 0.000012728 -0.000006205 55 1 0.000003028 -0.000026373 -0.000029275 56 17 -0.000007846 -0.000038956 -0.000004471 57 1 -0.000206178 -0.000043685 -0.000052480 58 1 -0.000042661 0.000092947 0.000451605 59 1 0.000533397 0.000811263 -0.000323427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914487 RMS 0.000217487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt319 Step number 1 out of a maximum of 20 Point Number: 319 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15199 NET REACTION COORDINATE UP TO THIS POINT = 50.39428 # OF POINTS ALONG THE PATH = 319 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819766 0.671460 0.584582 2 6 0 -2.881829 -0.649990 0.150729 3 6 0 -3.551840 -1.091123 -1.047375 4 6 0 -3.437081 -0.251977 -2.240379 5 6 0 -4.279071 1.035836 -1.899764 6 6 0 -3.806074 1.644495 -0.595894 7 1 0 -1.937664 -0.161707 -0.120561 8 1 0 -2.404655 0.064840 -2.404992 9 1 0 -3.832931 -0.733736 -3.136676 10 1 0 -4.146178 1.722441 -2.739404 11 1 0 -5.341722 0.776026 -1.867426 12 1 0 -2.791512 2.041158 -0.722341 13 6 0 -3.125486 1.303659 1.788632 14 1 0 -2.091544 1.578481 1.566810 15 1 0 -3.670578 2.217210 2.044412 16 1 0 -3.140040 0.654789 2.665913 17 6 0 -5.240742 0.264825 0.970712 18 1 0 -5.253491 -0.481215 1.769307 19 1 0 -5.760024 1.151624 1.344995 20 1 0 -5.829635 -0.123737 0.135834 21 6 0 -4.455321 -2.248780 -1.072359 22 1 0 -3.844000 -3.093207 -1.430378 23 1 0 -4.843020 -2.530543 -0.093426 24 1 0 -5.257459 -2.131008 -1.805124 25 6 0 -2.646845 -1.674150 1.269704 26 1 0 -3.390604 -1.567809 2.063848 27 1 0 -2.774082 -2.687993 0.879120 28 6 0 -1.236681 -1.562429 1.881049 29 1 0 -1.127122 -0.598428 2.383882 30 1 0 -1.162972 -2.328713 2.662214 31 6 0 0.740564 -0.731218 0.652248 32 1 0 0.574897 0.192380 1.210335 33 6 0 -0.109121 -1.744800 0.891526 34 6 0 -0.010578 -3.106566 0.262256 35 1 0 -0.876243 -3.327119 -0.374213 36 1 0 0.879489 -3.226089 -0.353639 37 1 0 0.011297 -3.883721 1.033979 38 6 0 1.945217 -0.701528 -0.237501 39 1 0 1.839538 0.120453 -0.957724 40 7 0 -5.766984 4.253218 0.590442 41 1 0 -4.448566 2.494460 -0.324426 42 1 0 2.029307 -1.619197 -0.823884 43 6 0 3.238142 -0.465450 0.568521 44 1 0 3.107620 0.419638 1.199862 45 1 0 3.382917 -1.316222 1.246909 46 6 0 4.469128 -0.293625 -0.286922 47 6 0 4.894108 -1.504062 -1.068775 48 1 0 5.874524 -1.392166 -1.531023 49 1 0 4.937905 -2.379979 -0.411941 50 1 0 4.178581 -1.738926 -1.865171 51 6 0 5.110294 0.886004 -0.292421 52 1 0 4.729377 1.682258 0.344095 53 6 0 6.328262 1.240610 -1.066946 54 1 0 6.202373 2.188922 -1.590793 55 1 0 6.621978 0.480635 -1.787482 56 17 0 7.751056 1.486935 0.028686 57 1 0 -6.700523 4.255646 0.191994 58 1 0 -5.880099 4.440078 1.582333 59 1 0 -5.287470 5.061199 0.202714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3752088 0.0738553 0.0682615 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4613502600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000003 0.000044 0.000049 Rot= 1.000000 -0.000019 -0.000003 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705536 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10365324D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73486437D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211796 -0.000294990 0.000090789 2 6 -0.000151131 0.000100233 -0.000728929 3 6 0.000524554 0.000643187 0.000955259 4 6 -0.000365857 -0.000397988 -0.000393214 5 6 -0.000592889 -0.000169809 -0.000277514 6 6 0.000643404 -0.000317607 -0.000287812 7 1 -0.000319622 -0.000204581 -0.000028515 8 1 0.000372261 0.000145333 0.000065748 9 1 0.000026971 0.000253564 0.000332084 10 1 -0.000051947 -0.000076942 0.000070549 11 1 0.000627326 0.000251448 0.000059426 12 1 -0.000028305 -0.000032115 -0.000074190 13 6 0.000078854 0.000116588 0.000007821 14 1 -0.000156715 -0.000063195 0.000033654 15 1 -0.000013655 -0.000015855 -0.000009328 16 1 0.000051001 -0.000018291 0.000066927 17 6 -0.000382121 0.000079103 -0.000111804 18 1 0.000027571 0.000146490 -0.000148584 19 1 0.000281104 -0.000347034 -0.000128152 20 1 0.000218094 0.000104778 0.000359903 21 6 -0.001034246 0.000308889 0.000245997 22 1 0.000573306 -0.000690227 -0.000291702 23 1 0.000193971 0.000175032 -0.000294775 24 1 0.000167133 0.000017892 0.000211082 25 6 0.000018543 -0.000097878 -0.000023190 26 1 -0.000045334 0.000027866 0.000072216 27 1 0.000029658 0.000063306 0.000030704 28 6 -0.000083361 -0.000100168 -0.000147220 29 1 0.000046228 0.000185958 0.000039755 30 1 -0.000038289 -0.000130125 0.000119773 31 6 0.000055367 0.000108540 0.000014033 32 1 -0.000009788 -0.000037693 -0.000034657 33 6 0.000014775 -0.000030320 -0.000068845 34 6 -0.000021274 0.000077453 0.000266911 35 1 -0.000184787 -0.000046628 -0.000126463 36 1 0.000171125 0.000025827 -0.000091548 37 1 -0.000000255 -0.000067596 0.000011916 38 6 0.000002061 0.000108364 0.000020998 39 1 -0.000001526 -0.000000248 -0.000013555 40 7 0.000343533 0.001060515 0.000237294 41 1 -0.000455113 0.000338513 0.000241547 42 1 -0.000012875 -0.000047025 -0.000042706 43 6 0.000081709 0.000000471 0.000030165 44 1 -0.000000545 -0.000037223 -0.000028364 45 1 0.000002043 0.000022728 -0.000004170 46 6 0.000000655 0.000042649 0.000047490 47 6 0.000064689 -0.000186384 -0.000006987 48 1 -0.000088172 -0.000117879 0.000030460 49 1 -0.000067771 0.000216382 -0.000207476 50 1 0.000207596 0.000060695 0.000170166 51 6 -0.000057883 -0.000014053 0.000008361 52 1 0.000006761 -0.000023556 -0.000008936 53 6 -0.000036613 0.000047941 0.000009852 54 1 0.000003260 0.000011057 -0.000013877 55 1 0.000003143 -0.000034614 0.000003072 56 17 -0.000037541 -0.000063395 -0.000028788 57 1 0.000225660 0.000094438 0.000031871 58 1 0.000080449 -0.000156013 -0.000723153 59 1 -0.000693389 -0.001015805 0.000458635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060515 RMS 0.000264823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt320 Step number 1 out of a maximum of 20 Point Number: 320 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15404 NET REACTION COORDINATE UP TO THIS POINT = 50.54831 # OF POINTS ALONG THE PATH = 320 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820116 0.670725 0.583400 2 6 0 -2.882415 -0.649617 0.149933 3 6 0 -3.552391 -1.089406 -1.045542 4 6 0 -3.436668 -0.252050 -2.240135 5 6 0 -4.278189 1.036300 -1.901079 6 6 0 -3.804832 1.644740 -0.597171 7 1 0 -1.939383 -0.162675 -0.122969 8 1 0 -2.402805 0.065259 -2.402760 9 1 0 -3.833386 -0.732369 -3.134812 10 1 0 -4.145950 1.722017 -2.740857 11 1 0 -5.339068 0.778928 -1.866352 12 1 0 -2.791055 2.042509 -0.723557 13 6 0 -3.126214 1.303463 1.788180 14 1 0 -2.092323 1.576903 1.566303 15 1 0 -3.671150 2.217657 2.042896 16 1 0 -3.140992 0.655172 2.666078 17 6 0 -5.240722 0.264783 0.969752 18 1 0 -5.252325 -0.480774 1.767945 19 1 0 -5.757248 1.151008 1.345191 20 1 0 -5.830633 -0.123465 0.137155 21 6 0 -4.456075 -2.248267 -1.072220 22 1 0 -3.840170 -3.092978 -1.431136 23 1 0 -4.842070 -2.529949 -0.093885 24 1 0 -5.257647 -2.130875 -1.803796 25 6 0 -2.647379 -1.672890 1.270139 26 1 0 -3.389873 -1.563897 2.065370 27 1 0 -2.776780 -2.686816 0.881284 28 6 0 -1.236630 -1.562739 1.880349 29 1 0 -1.125537 -0.598437 2.383457 30 1 0 -1.163839 -2.329825 2.661523 31 6 0 0.740367 -0.730784 0.651266 32 1 0 0.573625 0.192355 1.209562 33 6 0 -0.109149 -1.744808 0.890225 34 6 0 -0.008782 -3.107431 0.263553 35 1 0 -0.894600 -3.347686 -0.340079 36 1 0 0.861622 -3.213291 -0.384176 37 1 0 0.055221 -3.880603 1.039211 38 6 0 1.945529 -0.699560 -0.237707 39 1 0 1.840567 0.124497 -0.955607 40 7 0 -5.769774 4.252472 0.592721 41 1 0 -4.451145 2.493284 -0.323329 42 1 0 2.029576 -1.615778 -0.826481 43 6 0 3.238691 -0.466200 0.569188 44 1 0 3.108765 0.418043 1.201810 45 1 0 3.382581 -1.318100 1.246371 46 6 0 4.469723 -0.293993 -0.285990 47 6 0 4.896018 -1.504155 -1.067815 48 1 0 5.879695 -1.395372 -1.522566 49 1 0 4.931839 -2.381290 -0.414047 50 1 0 4.186691 -1.734620 -1.869553 51 6 0 5.109845 0.886091 -0.292019 52 1 0 4.728718 1.682217 0.344505 53 6 0 6.327655 1.240443 -1.067120 54 1 0 6.202251 2.188805 -1.591236 55 1 0 6.620536 0.479809 -1.787629 56 17 0 7.750820 1.486007 0.028147 57 1 0 -6.702870 4.256285 0.193865 58 1 0 -5.881676 4.440230 1.582747 59 1 0 -5.290082 5.055973 0.203517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3753222 0.0738496 0.0682584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5483033204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000060 0.000016 0.000082 Rot= 1.000000 -0.000003 -0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704891 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10533860D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73773348D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231483 0.000349697 0.000014344 2 6 0.000118615 -0.000095488 0.000681293 3 6 -0.000487181 -0.000671307 -0.000988308 4 6 0.000465841 0.000555611 0.000711277 5 6 0.000656678 0.000112366 0.000271583 6 6 -0.000617549 0.000304380 0.000305111 7 1 0.000353188 0.000212815 0.000027084 8 1 -0.000408270 -0.000169380 -0.000074579 9 1 -0.000090888 -0.000373319 -0.000534068 10 1 0.000074830 0.000154430 -0.000166924 11 1 -0.000756058 -0.000289770 -0.000065454 12 1 0.000091918 0.000055179 0.000082399 13 6 -0.000151945 -0.000024597 -0.000080537 14 1 0.000065156 0.000074254 0.000017445 15 1 0.000078162 -0.000147818 -0.000045584 16 1 -0.000017861 0.000028157 -0.000036111 17 6 0.000331830 -0.000068703 0.000092668 18 1 -0.000005008 -0.000155753 0.000172028 19 1 -0.000271031 0.000338748 0.000114000 20 1 -0.000199913 -0.000112169 -0.000359410 21 6 0.001237368 -0.000330769 -0.000086415 22 1 -0.000588565 0.000710033 0.000287891 23 1 -0.000158643 -0.000183713 0.000327877 24 1 -0.000325469 0.000050695 -0.000361428 25 6 -0.000032622 0.000117024 0.000077004 26 1 0.000019571 -0.000029537 -0.000065054 27 1 -0.000032687 -0.000061797 -0.000017399 28 6 0.000085810 0.000064874 0.000093409 29 1 -0.000047437 -0.000157110 -0.000047344 30 1 0.000021797 0.000112380 -0.000099597 31 6 -0.000085482 -0.000033373 0.000004382 32 1 -0.000004880 0.000044323 -0.000003514 33 6 -0.000080097 -0.000034541 -0.000016431 34 6 -0.000104645 -0.000693385 -0.000092463 35 1 0.000818995 0.000191182 0.000483911 36 1 -0.000503637 -0.000066512 0.000383460 37 1 -0.000075736 0.000549832 -0.000742290 38 6 0.000046679 0.000056019 -0.000017294 39 1 0.000020240 0.000003010 -0.000027033 40 7 -0.000580392 -0.001047129 -0.000395690 41 1 0.000400307 -0.000260185 -0.000197266 42 1 0.000012762 -0.000024108 -0.000016499 43 6 -0.000042360 -0.000037325 0.000031095 44 1 0.000003220 -0.000027700 -0.000027771 45 1 -0.000008618 0.000025967 -0.000036351 46 6 0.000010749 -0.000035639 0.000013040 47 6 0.000114420 0.000304723 0.000142375 48 1 0.000269895 0.000028133 -0.000078585 49 1 -0.000043248 -0.000319877 0.000297037 50 1 -0.000335174 -0.000025361 -0.000324244 51 6 0.000064794 0.000058247 -0.000029514 52 1 0.000013176 0.000001457 -0.000028848 53 6 -0.000052035 -0.000019622 -0.000050031 54 1 -0.000014715 -0.000066649 0.000031719 55 1 -0.000015091 0.000095830 0.000083893 56 17 -0.000014667 -0.000050813 -0.000033349 57 1 0.000012851 -0.000057388 0.000075741 58 1 -0.000107607 0.000118455 0.000728996 59 1 0.000639174 0.000953015 -0.000405680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237368 RMS 0.000310018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt321 Step number 1 out of a maximum of 20 Point Number: 321 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15326 NET REACTION COORDINATE UP TO THIS POINT = 50.70157 # OF POINTS ALONG THE PATH = 321 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820459 0.672051 0.584577 2 6 0 -2.881683 -0.649095 0.151214 3 6 0 -3.550761 -1.090219 -1.046905 4 6 0 -3.435225 -0.250966 -2.239589 5 6 0 -4.278440 1.036341 -1.900450 6 6 0 -3.806962 1.645600 -0.595823 7 1 0 -1.937372 -0.160593 -0.119428 8 1 0 -2.402688 0.066395 -2.402946 9 1 0 -3.829314 -0.733397 -3.136989 10 1 0 -4.144660 1.723050 -2.740213 11 1 0 -5.341141 0.775972 -1.869278 12 1 0 -2.792730 2.044013 -0.721432 13 6 0 -3.126412 1.304329 1.788228 14 1 0 -2.092502 1.578738 1.566595 15 1 0 -3.671137 2.217912 2.043503 16 1 0 -3.140654 0.655782 2.665718 17 6 0 -5.241096 0.264720 0.970367 18 1 0 -5.253634 -0.481585 1.768644 19 1 0 -5.760244 1.151226 1.345019 20 1 0 -5.829671 -0.123578 0.135237 21 6 0 -4.454397 -2.247552 -1.072281 22 1 0 -3.843218 -3.091766 -1.431172 23 1 0 -4.842176 -2.529809 -0.093667 24 1 0 -5.256468 -2.128840 -1.805675 25 6 0 -2.647367 -1.672341 1.271305 26 1 0 -3.389278 -1.562626 2.066701 27 1 0 -2.778619 -2.686494 0.883083 28 6 0 -1.235973 -1.563144 1.880488 29 1 0 -1.124886 -0.599571 2.384171 30 1 0 -1.162627 -2.330403 2.660996 31 6 0 0.739321 -0.730161 0.648599 32 1 0 0.571490 0.194483 1.204615 33 6 0 -0.108821 -1.745052 0.890007 34 6 0 -0.006659 -3.107923 0.264488 35 1 0 -0.896748 -3.352849 -0.327803 36 1 0 0.856095 -3.209112 -0.393480 37 1 0 0.071172 -3.880305 1.037138 38 6 0 1.945384 -0.698842 -0.239981 39 1 0 1.841880 0.126179 -0.957039 40 7 0 -5.771270 4.251051 0.591548 41 1 0 -4.451496 2.494638 -0.324235 42 1 0 2.030069 -1.614426 -0.829888 43 6 0 3.237829 -0.467043 0.568524 44 1 0 3.107617 0.416282 1.202021 45 1 0 3.380529 -1.319876 1.244479 46 6 0 4.469955 -0.294651 -0.284862 47 6 0 4.896875 -1.504255 -1.067795 48 1 0 5.896371 -1.409712 -1.490713 49 1 0 4.895509 -2.389508 -0.423805 50 1 0 4.207714 -1.711200 -1.893790 51 6 0 5.109453 0.885754 -0.291089 52 1 0 4.727763 1.682326 0.344403 53 6 0 6.326765 1.239592 -1.066586 54 1 0 6.200767 2.187363 -1.591228 55 1 0 6.619331 0.478790 -1.786525 56 17 0 7.750512 1.485570 0.027809 57 1 0 -6.704199 4.253477 0.192526 58 1 0 -5.885233 4.437506 1.583588 59 1 0 -5.291463 5.058836 0.204232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3753788 0.0738522 0.0682619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4631763536 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000024 0.000029 -0.000050 Rot= 1.000000 -0.000026 0.000004 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705249 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10530144D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73522364D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141432 -0.000233366 -0.000161908 2 6 0.000022765 0.000155274 -0.000482183 3 6 0.000467281 0.000612683 0.000956088 4 6 -0.000383654 -0.000510706 -0.000845825 5 6 -0.000537319 -0.000011129 -0.000233665 6 6 0.000440184 -0.000243002 -0.000315740 7 1 -0.000381378 -0.000217989 -0.000019779 8 1 0.000326953 0.000139583 0.000078203 9 1 0.000110295 0.000420598 0.000641793 10 1 -0.000100916 -0.000187219 0.000208517 11 1 0.000726377 0.000282034 0.000063847 12 1 -0.000180280 -0.000114980 -0.000058024 13 6 0.000190354 0.000033393 0.000146629 14 1 -0.000052697 -0.000010714 -0.000017186 15 1 -0.000106667 0.000122030 0.000066513 16 1 0.000001857 -0.000017712 0.000095148 17 6 -0.000354782 0.000058613 -0.000118754 18 1 0.000020329 0.000118131 -0.000129484 19 1 0.000182406 -0.000271975 -0.000098529 20 1 0.000176742 0.000099529 0.000338348 21 6 -0.001217553 0.000297693 -0.000137869 22 1 0.000550127 -0.000684650 -0.000276042 23 1 0.000143732 0.000159403 -0.000246707 24 1 0.000347639 -0.000052612 0.000450808 25 6 0.000029092 -0.000066930 -0.000085229 26 1 -0.000033164 0.000030622 0.000073345 27 1 0.000039271 0.000062378 -0.000014004 28 6 0.000013299 -0.000087596 -0.000042969 29 1 0.000031503 0.000089835 0.000028144 30 1 0.000001873 -0.000034224 0.000045868 31 6 -0.000065336 0.000018470 -0.000015791 32 1 0.000000244 -0.000144914 -0.000032495 33 6 0.000217420 0.000181609 -0.000065959 34 6 0.000347833 0.000149178 -0.000433070 35 1 -0.000041505 -0.000088921 -0.000114550 36 1 -0.000244872 -0.000005616 0.000235054 37 1 -0.000052782 -0.000094192 0.000252271 38 6 -0.000076139 0.000010606 -0.000015326 39 1 -0.000027594 -0.000021504 0.000010121 40 7 0.000497203 0.000949980 0.000532531 41 1 -0.000239090 0.000116484 0.000144713 42 1 -0.000005446 -0.000000341 0.000034356 43 6 -0.000034438 -0.000033207 -0.000037503 44 1 -0.000012747 0.000085835 0.000042417 45 1 0.000005477 -0.000036107 0.000057265 46 6 0.000026193 -0.000009688 -0.000006743 47 6 -0.000076365 0.000133406 0.000101189 48 1 0.000161452 0.000096579 -0.000065075 49 1 -0.000000182 -0.000185219 0.000157111 50 1 -0.000174732 -0.000033721 -0.000174965 51 6 -0.000053336 -0.000037967 0.000058715 52 1 -0.000009618 0.000015633 0.000022835 53 6 0.000025984 0.000007167 0.000070824 54 1 0.000017226 0.000059453 -0.000029920 55 1 0.000013850 -0.000105360 -0.000094547 56 17 0.000010233 -0.000000860 -0.000015762 57 1 -0.000041109 0.000083119 -0.000088498 58 1 0.000124206 -0.000157356 -0.000880410 59 1 -0.000624269 -0.000889537 0.000441859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217553 RMS 0.000275968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt322 Step number 1 out of a maximum of 20 Point Number: 322 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14885 NET REACTION COORDINATE UP TO THIS POINT = 50.85042 # OF POINTS ALONG THE PATH = 322 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820430 0.671503 0.583695 2 6 0 -2.881795 -0.648677 0.151169 3 6 0 -3.551119 -1.088705 -1.044930 4 6 0 -3.434974 -0.251475 -2.239804 5 6 0 -4.277591 1.036347 -1.900951 6 6 0 -3.805367 1.644909 -0.597005 7 1 0 -1.939038 -0.161223 -0.121539 8 1 0 -2.401344 0.066182 -2.402126 9 1 0 -3.831413 -0.731910 -3.133999 10 1 0 -4.145633 1.722084 -2.740484 11 1 0 -5.338259 0.778225 -1.866733 12 1 0 -2.791787 2.042541 -0.723129 13 6 0 -3.127264 1.304574 1.789174 14 1 0 -2.093569 1.579368 1.567441 15 1 0 -3.673400 2.218169 2.044292 16 1 0 -3.141788 0.655678 2.666768 17 6 0 -5.241348 0.264914 0.969398 18 1 0 -5.253039 -0.480546 1.767804 19 1 0 -5.759180 1.151023 1.344264 20 1 0 -5.830446 -0.123915 0.136415 21 6 0 -4.455131 -2.247661 -1.072494 22 1 0 -3.839600 -3.092218 -1.432196 23 1 0 -4.840931 -2.529817 -0.094063 24 1 0 -5.256809 -2.129463 -1.803194 25 6 0 -2.646363 -1.672303 1.270817 26 1 0 -3.388260 -1.563461 2.066675 27 1 0 -2.776139 -2.686014 0.881471 28 6 0 -1.234914 -1.562170 1.879624 29 1 0 -1.123658 -0.597648 2.382001 30 1 0 -1.161093 -2.328308 2.661288 31 6 0 0.739265 -0.730002 0.647132 32 1 0 0.570444 0.194045 1.202736 33 6 0 -0.108056 -1.744812 0.888816 34 6 0 -0.005106 -3.108941 0.265432 35 1 0 -0.885289 -3.350319 -0.342421 36 1 0 0.867863 -3.217457 -0.374812 37 1 0 0.053434 -3.879534 1.042007 38 6 0 1.945524 -0.699260 -0.240396 39 1 0 1.841780 0.123954 -0.959398 40 7 0 -5.773138 4.250458 0.593787 41 1 0 -4.451302 2.493204 -0.323990 42 1 0 2.031792 -1.616080 -0.828167 43 6 0 3.236683 -0.464730 0.569220 44 1 0 3.105395 0.420666 1.200133 45 1 0 3.378897 -1.315714 1.247866 46 6 0 4.469456 -0.294225 -0.283516 47 6 0 4.893904 -1.503936 -1.068239 48 1 0 5.908244 -1.423480 -1.461645 49 1 0 4.856199 -2.397447 -0.434147 50 1 0 4.223060 -1.686718 -1.917101 51 6 0 5.109938 0.885623 -0.290111 52 1 0 4.729212 1.682954 0.345062 53 6 0 6.327310 1.237412 -1.066619 54 1 0 6.201824 2.184093 -1.593683 55 1 0 6.618858 0.474242 -1.785081 56 17 0 7.750969 1.485552 0.027377 57 1 0 -6.706910 4.252503 0.195803 58 1 0 -5.884125 4.438959 1.583628 59 1 0 -5.295191 5.054797 0.203581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3754687 0.0738533 0.0682647 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5837300521 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000030 -0.000032 0.000046 Rot= 1.000000 -0.000001 0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704670 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10452208D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73632988D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075130 0.000217023 0.000299675 2 6 -0.000054687 -0.000112235 0.000372585 3 6 -0.000496887 -0.000668343 -0.001016772 4 6 0.000394710 0.000612885 0.001109424 5 6 0.000609828 -0.000056750 0.000270969 6 6 -0.000337996 0.000164381 0.000253299 7 1 0.000384310 0.000217730 0.000022324 8 1 -0.000319879 -0.000129690 -0.000082816 9 1 -0.000164870 -0.000502258 -0.000789407 10 1 0.000107920 0.000244495 -0.000271997 11 1 -0.000788635 -0.000312813 -0.000070304 12 1 0.000261808 0.000152687 0.000061051 13 6 -0.000261551 0.000010083 -0.000186340 14 1 -0.000008592 0.000032146 0.000054389 15 1 0.000140971 -0.000248769 -0.000085586 16 1 0.000016894 0.000075712 -0.000101604 17 6 0.000320967 0.000026703 0.000161122 18 1 -0.000001691 -0.000118841 0.000130746 19 1 -0.000116695 0.000188790 0.000043861 20 1 -0.000172382 -0.000109699 -0.000325957 21 6 0.001494599 -0.000248315 0.000314269 22 1 -0.000570598 0.000694147 0.000276573 23 1 -0.000126855 -0.000179184 0.000241442 24 1 -0.000507197 0.000094881 -0.000574446 25 6 0.000006711 0.000087581 0.000089470 26 1 0.000037285 -0.000034510 -0.000078680 27 1 -0.000023612 -0.000072237 0.000004461 28 6 -0.000000641 0.000103324 -0.000049396 29 1 -0.000020980 -0.000054955 -0.000027994 30 1 -0.000002823 -0.000014838 -0.000020972 31 6 0.000120639 -0.000004640 -0.000171338 32 1 0.000024880 0.000214934 0.000096244 33 6 -0.000271880 -0.000285671 0.000034968 34 6 -0.000273797 0.000131592 0.000798539 35 1 -0.000261583 0.000048846 -0.000180675 36 1 0.000657698 -0.000064487 -0.000493910 37 1 -0.000030930 -0.000075713 -0.000000474 38 6 0.000087786 -0.000021573 -0.000056413 39 1 0.000011181 0.000016094 -0.000017700 40 7 -0.000652281 -0.000895046 -0.000677471 41 1 0.000154960 -0.000003798 -0.000071918 42 1 -0.000004017 -0.000013896 -0.000005595 43 6 -0.000013298 0.000161404 0.000047371 44 1 -0.000001778 -0.000082997 -0.000052153 45 1 0.000005699 0.000037825 -0.000021407 46 6 -0.000082909 -0.000006798 0.000088917 47 6 -0.000005132 -0.000538268 -0.000331055 48 1 -0.000752676 -0.000103336 0.000212866 49 1 0.000139396 0.000685129 -0.000568861 50 1 0.000577956 0.000041788 0.000663158 51 6 0.000028942 -0.000020730 0.000034682 52 1 0.000005221 -0.000014282 0.000003685 53 6 0.000010754 -0.000143012 -0.000063004 54 1 0.000000386 -0.000043767 0.000012025 55 1 0.000011118 0.000077441 0.000074067 56 17 0.000022124 -0.000020694 -0.000056953 57 1 0.000228797 -0.000046014 0.000182405 58 1 -0.000154520 0.000115525 0.000866797 59 1 0.000542704 0.000795015 -0.000370188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494599 RMS 0.000330953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt323 Step number 1 out of a maximum of 20 Point Number: 323 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15416 NET REACTION COORDINATE UP TO THIS POINT = 51.00458 # OF POINTS ALONG THE PATH = 323 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820757 0.671661 0.584789 2 6 0 -2.881002 -0.648495 0.150382 3 6 0 -3.550281 -1.089606 -1.047084 4 6 0 -3.435126 -0.250405 -2.239673 5 6 0 -4.278032 1.036798 -1.900255 6 6 0 -3.806487 1.645629 -0.595518 7 1 0 -1.937314 -0.159439 -0.120457 8 1 0 -2.402344 0.067206 -2.402873 9 1 0 -3.829498 -0.732534 -3.137074 10 1 0 -4.144414 1.723745 -2.739928 11 1 0 -5.340551 0.776533 -1.868841 12 1 0 -2.792095 2.044172 -0.720672 13 6 0 -3.127692 1.304319 1.788965 14 1 0 -2.094087 1.580044 1.567548 15 1 0 -3.673699 2.217113 2.044468 16 1 0 -3.141059 0.655589 2.666339 17 6 0 -5.241304 0.264015 0.970186 18 1 0 -5.253490 -0.481906 1.768649 19 1 0 -5.760210 1.150349 1.344344 20 1 0 -5.829744 -0.124752 0.135453 21 6 0 -4.453027 -2.247544 -1.072048 22 1 0 -3.840700 -3.091634 -1.431009 23 1 0 -4.839929 -2.530010 -0.093434 24 1 0 -5.255584 -2.129823 -1.805089 25 6 0 -2.645475 -1.672859 1.269267 26 1 0 -3.388721 -1.566654 2.063980 27 1 0 -2.772468 -2.686683 0.878666 28 6 0 -1.235035 -1.560945 1.879519 29 1 0 -1.124743 -0.595767 2.380553 30 1 0 -1.161345 -2.326186 2.662060 31 6 0 0.739411 -0.729720 0.646542 32 1 0 0.571384 0.195979 1.200825 33 6 0 -0.107517 -1.744791 0.890153 34 6 0 -0.004815 -3.108810 0.266860 35 1 0 -0.866482 -3.331653 -0.374864 36 1 0 0.889659 -3.231020 -0.343747 37 1 0 0.011762 -3.883415 1.041004 38 6 0 1.945795 -0.701103 -0.240811 39 1 0 1.841746 0.119190 -0.963233 40 7 0 -5.774244 4.249905 0.593510 41 1 0 -4.451964 2.494501 -0.323315 42 1 0 2.032911 -1.620241 -0.824903 43 6 0 3.235423 -0.462328 0.569403 44 1 0 3.102239 0.424893 1.196975 45 1 0 3.377824 -1.310709 1.251254 46 6 0 4.468166 -0.293581 -0.282867 47 6 0 4.891537 -1.502597 -1.068784 48 1 0 5.903144 -1.420197 -1.463190 49 1 0 4.857634 -2.395319 -0.437245 50 1 0 4.221889 -1.685972 -1.915707 51 6 0 5.110726 0.885084 -0.289156 52 1 0 4.731940 1.682905 0.346610 53 6 0 6.328168 1.234705 -1.066609 54 1 0 6.202920 2.179914 -1.596292 55 1 0 6.620128 0.469915 -1.782877 56 17 0 7.751541 1.485368 0.026795 57 1 0 -6.708075 4.250839 0.197292 58 1 0 -5.885757 4.436343 1.585580 59 1 0 -5.297238 5.057781 0.204584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3755452 0.0738528 0.0682667 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6295930206 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000029 0.000009 -0.000044 Rot= 1.000000 -0.000016 0.000007 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705827 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10270797D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73446086D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052525 -0.000116800 -0.000251951 2 6 -0.000018205 0.000058867 -0.000144618 3 6 0.000383854 0.000506293 0.000718531 4 6 -0.000210992 -0.000431797 -0.000933047 5 6 -0.000462213 0.000090577 -0.000241957 6 6 0.000122341 0.000042563 -0.000099943 7 1 -0.000257689 -0.000132387 -0.000020742 8 1 0.000154632 0.000062926 0.000057051 9 1 0.000136626 0.000400273 0.000622787 10 1 -0.000098558 -0.000211839 0.000242108 11 1 0.000599837 0.000258347 0.000057531 12 1 -0.000296056 -0.000137674 -0.000030977 13 6 0.000224047 -0.000023564 0.000110307 14 1 -0.000055350 0.000005726 -0.000013354 15 1 -0.000083653 0.000106527 0.000047808 16 1 -0.000022367 -0.000049783 0.000079967 17 6 -0.000158208 -0.000079823 -0.000184663 18 1 0.000008115 0.000059694 -0.000058836 19 1 0.000022754 -0.000068932 0.000002132 20 1 0.000118877 0.000060411 0.000218080 21 6 -0.001024444 0.000066316 -0.000385313 22 1 0.000346082 -0.000422976 -0.000179136 23 1 0.000079909 0.000110531 -0.000092583 24 1 0.000379920 -0.000053845 0.000441108 25 6 0.000037168 -0.000077317 -0.000084979 26 1 -0.000029883 0.000020612 0.000030835 27 1 0.000000150 0.000030172 0.000013139 28 6 -0.000009191 0.000019298 0.000037445 29 1 -0.000005590 0.000009310 0.000012786 30 1 -0.000013540 0.000014963 0.000009256 31 6 -0.000068574 0.000035435 0.000098088 32 1 -0.000021890 -0.000156517 -0.000094818 33 6 0.000182398 0.000164518 0.000007454 34 6 0.000167118 -0.000082737 -0.000378989 35 1 -0.000045385 -0.000003321 0.000004783 36 1 -0.000310978 0.000139609 0.000271317 37 1 0.000038970 -0.000104532 0.000111838 38 6 -0.000052086 -0.000072837 -0.000004241 39 1 0.000004293 -0.000024495 0.000018513 40 7 0.000418801 0.000513610 0.000606022 41 1 0.000026718 -0.000094790 0.000008143 42 1 0.000003323 0.000034199 -0.000013206 43 6 -0.000017163 0.000008605 0.000010780 44 1 0.000025607 0.000035678 0.000030838 45 1 0.000002146 -0.000001722 -0.000028430 46 6 0.000039150 0.000125629 0.000016946 47 6 -0.000088026 0.000441897 0.000131974 48 1 0.000541697 -0.000003889 -0.000266776 49 1 -0.000040037 -0.000434362 0.000402191 50 1 -0.000389241 -0.000084224 -0.000315224 51 6 0.000047636 0.000026127 -0.000001226 52 1 0.000008583 -0.000011046 -0.000040616 53 6 -0.000000465 -0.000030960 0.000043234 54 1 -0.000015249 0.000002293 0.000016167 55 1 -0.000014171 -0.000007194 -0.000014090 56 17 0.000092043 0.000008990 0.000002634 57 1 -0.000263595 0.000037794 -0.000188700 58 1 0.000131146 -0.000111042 -0.000676934 59 1 -0.000323666 -0.000467383 0.000263556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024444 RMS 0.000231440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt324 Step number 1 out of a maximum of 20 Point Number: 324 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15108 NET REACTION COORDINATE UP TO THIS POINT = 51.15566 # OF POINTS ALONG THE PATH = 324 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820310 0.671233 0.583739 2 6 0 -2.881744 -0.648701 0.150642 3 6 0 -3.550823 -1.088300 -1.046071 4 6 0 -3.435167 -0.250352 -2.240569 5 6 0 -4.278125 1.037237 -1.900754 6 6 0 -3.806093 1.645523 -0.596257 7 1 0 -1.938870 -0.160652 -0.121656 8 1 0 -2.401939 0.067388 -2.403382 9 1 0 -3.831758 -0.730404 -3.134980 10 1 0 -4.146473 1.723453 -2.739900 11 1 0 -5.338806 0.778852 -1.866522 12 1 0 -2.792794 2.043546 -0.722434 13 6 0 -3.127812 1.303884 1.789467 14 1 0 -2.094613 1.580377 1.568030 15 1 0 -3.675021 2.216395 2.045491 16 1 0 -3.141639 0.654208 2.666535 17 6 0 -5.241111 0.263653 0.968955 18 1 0 -5.252820 -0.481600 1.767736 19 1 0 -5.760330 1.149631 1.343226 20 1 0 -5.829553 -0.125979 0.135623 21 6 0 -4.453938 -2.247967 -1.073755 22 1 0 -3.838207 -3.091958 -1.432746 23 1 0 -4.839960 -2.530185 -0.095162 24 1 0 -5.255385 -2.130521 -1.804941 25 6 0 -2.645782 -1.673302 1.269201 26 1 0 -3.390195 -1.568436 2.063144 27 1 0 -2.770591 -2.687059 0.877861 28 6 0 -1.235998 -1.559308 1.880591 29 1 0 -1.126797 -0.593384 2.380428 30 1 0 -1.162473 -2.323336 2.664312 31 6 0 0.739721 -0.729966 0.647953 32 1 0 0.571439 0.195750 1.201365 33 6 0 -0.107966 -1.744292 0.891823 34 6 0 -0.007875 -3.108368 0.267118 35 1 0 -0.858219 -3.318706 -0.395412 36 1 0 0.899352 -3.237165 -0.322359 37 1 0 -0.017182 -3.885696 1.040481 38 6 0 1.945687 -0.702002 -0.240017 39 1 0 1.840504 0.117111 -0.963516 40 7 0 -5.776089 4.248340 0.595581 41 1 0 -4.451512 2.493551 -0.323042 42 1 0 2.032236 -1.621559 -0.823250 43 6 0 3.236459 -0.461560 0.568436 44 1 0 3.103787 0.426256 1.195489 45 1 0 3.379971 -1.309271 1.250796 46 6 0 4.469138 -0.292778 -0.284618 47 6 0 4.891104 -1.503533 -1.068609 48 1 0 5.890509 -1.413164 -1.493539 49 1 0 4.886844 -2.389308 -0.424941 50 1 0 4.199707 -1.707588 -1.893486 51 6 0 5.112270 0.885461 -0.290398 52 1 0 4.733304 1.683285 0.345105 53 6 0 6.330070 1.235162 -1.066885 54 1 0 6.204890 2.180585 -1.596106 55 1 0 6.622265 0.470556 -1.783313 56 17 0 7.753202 1.485464 0.026988 57 1 0 -6.709986 4.249483 0.197141 58 1 0 -5.887583 4.435121 1.585949 59 1 0 -5.298848 5.054526 0.206818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3755749 0.0738279 0.0682502 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5731043719 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000114 -0.000046 0.000015 Rot= 1.000000 0.000000 -0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705845 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10362136D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73611898D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085916 0.000135613 0.000292312 2 6 0.000035229 -0.000000993 0.000078939 3 6 -0.000416633 -0.000630919 -0.000890576 4 6 0.000153447 0.000565527 0.001146973 5 6 0.000589465 -0.000042537 0.000386457 6 6 -0.000104983 -0.000184186 -0.000006074 7 1 0.000274455 0.000132573 0.000028783 8 1 -0.000143858 -0.000050799 -0.000057292 9 1 -0.000178486 -0.000488449 -0.000744288 10 1 0.000116737 0.000254922 -0.000289692 11 1 -0.000733324 -0.000315655 -0.000081429 12 1 0.000358740 0.000152088 0.000046014 13 6 -0.000267289 -0.000032010 -0.000065202 14 1 0.000061262 0.000024701 0.000037902 15 1 0.000088023 -0.000152776 -0.000061977 16 1 0.000030567 0.000084455 -0.000119094 17 6 0.000096536 0.000116943 0.000208611 18 1 0.000010403 -0.000060442 0.000060981 19 1 0.000017589 0.000018092 -0.000025434 20 1 -0.000103765 -0.000070572 -0.000222956 21 6 0.001217633 -0.000024699 0.000456330 22 1 -0.000363034 0.000443701 0.000176604 23 1 -0.000073898 -0.000127637 0.000100390 24 1 -0.000489895 0.000096753 -0.000522074 25 6 -0.000024353 0.000027382 0.000007025 26 1 0.000026158 -0.000006149 -0.000012039 27 1 -0.000016816 -0.000005184 -0.000004127 28 6 -0.000004767 0.000052270 -0.000030177 29 1 0.000012973 0.000005367 -0.000014017 30 1 0.000012205 -0.000005554 -0.000009667 31 6 -0.000032406 -0.000107002 0.000044901 32 1 0.000016822 0.000058244 0.000056271 33 6 -0.000057974 -0.000013420 0.000055729 34 6 -0.000280099 -0.000285075 0.000209945 35 1 0.000535454 0.000021763 0.000377970 36 1 -0.000247617 -0.000107403 0.000004097 37 1 0.000031262 0.000466236 -0.000598276 38 6 0.000048921 0.000006934 0.000049002 39 1 -0.000000175 0.000028007 -0.000006869 40 7 -0.000607022 -0.000504393 -0.000738807 41 1 -0.000082424 0.000141302 0.000019436 42 1 -0.000006707 -0.000061528 -0.000021312 43 6 -0.000017875 0.000062069 -0.000017526 44 1 -0.000012871 -0.000047849 -0.000014032 45 1 0.000002082 -0.000020623 0.000018576 46 6 -0.000023045 -0.000146400 -0.000077540 47 6 0.000041196 0.000001738 0.000113912 48 1 -0.000047102 0.000118906 0.000084654 49 1 0.000041936 -0.000073197 0.000092246 50 1 -0.000133914 -0.000011259 -0.000189361 51 6 0.000044496 0.000031894 -0.000042986 52 1 -0.000018457 0.000023839 0.000017582 53 6 0.000079656 -0.000029051 -0.000055619 54 1 0.000017494 0.000030238 -0.000009145 55 1 -0.000003350 0.000038588 0.000017177 56 17 0.000045483 -0.000012038 -0.000003074 57 1 0.000468763 -0.000001246 0.000289789 58 1 -0.000162420 0.000079645 0.000649017 59 1 0.000265487 0.000399254 -0.000196962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217633 RMS 0.000262453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt325 Step number 1 out of a maximum of 20 Point Number: 325 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15562 NET REACTION COORDINATE UP TO THIS POINT = 51.31129 # OF POINTS ALONG THE PATH = 325 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821109 0.671135 0.584311 2 6 0 -2.881247 -0.648317 0.149418 3 6 0 -3.550089 -1.088849 -1.048153 4 6 0 -3.435224 -0.248956 -2.240239 5 6 0 -4.278619 1.037675 -1.900128 6 6 0 -3.807077 1.645696 -0.595472 7 1 0 -1.937429 -0.159357 -0.120886 8 1 0 -2.402349 0.069686 -2.402711 9 1 0 -3.829188 -0.730593 -3.137911 10 1 0 -4.145365 1.724998 -2.739456 11 1 0 -5.340942 0.777232 -1.868685 12 1 0 -2.793001 2.045188 -0.720352 13 6 0 -3.128513 1.303509 1.789071 14 1 0 -2.094915 1.579762 1.568115 15 1 0 -3.675063 2.216081 2.044702 16 1 0 -3.141991 0.654414 2.666144 17 6 0 -5.241454 0.262891 0.969491 18 1 0 -5.253174 -0.483414 1.767414 19 1 0 -5.760118 1.148623 1.344423 20 1 0 -5.829675 -0.125719 0.134813 21 6 0 -4.452486 -2.247015 -1.074128 22 1 0 -3.838737 -3.090804 -1.432667 23 1 0 -4.839820 -2.529900 -0.095954 24 1 0 -5.254232 -2.129512 -1.807832 25 6 0 -2.646135 -1.672555 1.268634 26 1 0 -3.390615 -1.567117 2.062363 27 1 0 -2.771506 -2.686496 0.878006 28 6 0 -1.236672 -1.558851 1.880834 29 1 0 -1.127377 -0.592573 2.380245 30 1 0 -1.163939 -2.322656 2.664965 31 6 0 0.740327 -0.730001 0.650436 32 1 0 0.572946 0.195044 1.205392 33 6 0 -0.108176 -1.743906 0.892731 34 6 0 -0.008566 -3.106964 0.266534 35 1 0 -0.864803 -3.322751 -0.383015 36 1 0 0.889302 -3.231232 -0.336300 37 1 0 -0.002109 -3.884379 1.036538 38 6 0 1.945589 -0.701202 -0.238591 39 1 0 1.839933 0.119505 -0.960244 40 7 0 -5.777897 4.247411 0.595258 41 1 0 -4.453818 2.493760 -0.322378 42 1 0 2.030378 -1.619853 -0.823636 43 6 0 3.237659 -0.463049 0.568324 44 1 0 3.106272 0.423297 1.197453 45 1 0 3.381813 -1.312262 1.248767 46 6 0 4.469566 -0.293475 -0.286070 47 6 0 4.892623 -1.505645 -1.066569 48 1 0 5.877221 -1.400080 -1.522582 49 1 0 4.925762 -2.382683 -0.409797 50 1 0 4.180022 -1.734918 -1.868163 51 6 0 5.112129 0.885415 -0.292822 52 1 0 4.731876 1.683248 0.342070 53 6 0 6.330611 1.236857 -1.067942 54 1 0 6.205944 2.183864 -1.594601 55 1 0 6.623549 0.474395 -1.786145 56 17 0 7.753460 1.484773 0.027047 57 1 0 -6.710558 4.249188 0.196750 58 1 0 -5.891785 4.431688 1.587170 59 1 0 -5.300174 5.055608 0.209127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3756416 0.0738155 0.0682425 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5347764580 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000006 0.000035 0.000030 Rot= 1.000000 -0.000015 -0.000006 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706070 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10367597D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73583692D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129107 -0.000042848 -0.000218914 2 6 0.000097861 0.000015552 0.000093645 3 6 0.000250907 0.000418126 0.000555051 4 6 0.000032833 -0.000325291 -0.000879892 5 6 -0.000423821 0.000027387 -0.000360243 6 6 -0.000065177 0.000325480 0.000153415 7 1 -0.000223629 -0.000087332 -0.000028311 8 1 -0.000017045 -0.000018158 0.000033223 9 1 0.000133080 0.000356023 0.000547283 10 1 -0.000087089 -0.000179589 0.000203530 11 1 0.000509826 0.000215133 0.000059127 12 1 -0.000323482 -0.000144051 -0.000018183 13 6 0.000174320 0.000056302 0.000055480 14 1 -0.000079627 -0.000000613 -0.000012442 15 1 -0.000039747 0.000045655 0.000037187 16 1 -0.000027677 -0.000047366 0.000087056 17 6 0.000001048 -0.000162379 -0.000177758 18 1 -0.000002195 -0.000001948 0.000007436 19 1 -0.000119055 0.000096809 0.000042179 20 1 0.000025319 0.000045063 0.000113021 21 6 -0.000729874 -0.000097945 -0.000450135 22 1 0.000176419 -0.000252515 -0.000105576 23 1 0.000037278 0.000075720 -0.000017355 24 1 0.000302046 -0.000069996 0.000382301 25 6 0.000026703 -0.000005224 -0.000044549 26 1 -0.000009326 0.000022208 -0.000003536 27 1 0.000009158 -0.000014803 -0.000011424 28 6 0.000022617 0.000026584 0.000067183 29 1 -0.000012292 -0.000090710 -0.000013712 30 1 0.000018756 0.000024604 -0.000043593 31 6 0.000057088 0.000052827 0.000012912 32 1 0.000003621 0.000024590 0.000015184 33 6 -0.000052509 -0.000015930 0.000042799 34 6 0.000170818 0.000563474 -0.000093912 35 1 -0.000621758 -0.000081951 -0.000382672 36 1 0.000432887 0.000001810 -0.000248915 37 1 0.000013470 -0.000455259 0.000681562 38 6 -0.000026958 -0.000013463 0.000018259 39 1 0.000003738 0.000003350 -0.000017406 40 7 0.000367155 0.000174154 0.000562143 41 1 0.000205845 -0.000190814 -0.000061071 42 1 -0.000002367 0.000020836 0.000025972 43 6 0.000060445 -0.000063181 -0.000018365 44 1 -0.000003157 0.000049367 0.000020405 45 1 -0.000014205 0.000010972 0.000009112 46 6 0.000032451 0.000060950 -0.000036487 47 6 -0.000021163 -0.000441255 -0.000173528 48 1 -0.000395310 -0.000106445 0.000193594 49 1 -0.000014818 0.000443403 -0.000456045 50 1 0.000530824 0.000113229 0.000462008 51 6 -0.000068681 -0.000079847 -0.000039564 52 1 0.000004516 -0.000026883 0.000008536 53 6 -0.000031758 0.000073969 -0.000016534 54 1 -0.000016415 -0.000039151 0.000006933 55 1 0.000006175 -0.000028662 -0.000020175 56 17 -0.000004286 -0.000055832 0.000011490 57 1 -0.000409418 0.000008950 -0.000238687 58 1 0.000111629 -0.000064358 -0.000443487 59 1 -0.000105100 -0.000148730 0.000124445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879892 RMS 0.000219455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt326 Step number 1 out of a maximum of 20 Point Number: 326 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15392 NET REACTION COORDINATE UP TO THIS POINT = 51.46521 # OF POINTS ALONG THE PATH = 326 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822051 0.672020 0.583563 2 6 0 -2.881571 -0.647218 0.150828 3 6 0 -3.549300 -1.087735 -1.046921 4 6 0 -3.433455 -0.248923 -2.240778 5 6 0 -4.277842 1.037843 -1.901592 6 6 0 -3.807785 1.646362 -0.596197 7 1 0 -1.939121 -0.157958 -0.120600 8 1 0 -2.400613 0.069372 -2.402934 9 1 0 -3.828610 -0.729461 -3.136007 10 1 0 -4.145544 1.724590 -2.740513 11 1 0 -5.338736 0.778020 -1.869175 12 1 0 -2.794415 2.044834 -0.721231 13 6 0 -3.130671 1.304802 1.789772 14 1 0 -2.097228 1.581189 1.569208 15 1 0 -3.677947 2.217275 2.045333 16 1 0 -3.145130 0.655063 2.666747 17 6 0 -5.242968 0.263105 0.967446 18 1 0 -5.254965 -0.482673 1.765950 19 1 0 -5.763741 1.148785 1.341412 20 1 0 -5.830364 -0.126424 0.132951 21 6 0 -4.451265 -2.248140 -1.075694 22 1 0 -3.835413 -3.091421 -1.434868 23 1 0 -4.838138 -2.531320 -0.097591 24 1 0 -5.252647 -2.130839 -1.807452 25 6 0 -2.646253 -1.671478 1.269663 26 1 0 -3.389672 -1.564158 2.064226 27 1 0 -2.774209 -2.685173 0.879371 28 6 0 -1.235930 -1.560141 1.880722 29 1 0 -1.126110 -0.595879 2.383319 30 1 0 -1.162645 -2.326342 2.662189 31 6 0 0.740564 -0.728499 0.651028 32 1 0 0.573491 0.195629 1.207638 33 6 0 -0.108125 -1.742662 0.891460 34 6 0 -0.006779 -3.105903 0.266118 35 1 0 -0.882852 -3.339448 -0.351930 36 1 0 0.872606 -3.218679 -0.366457 37 1 0 0.038645 -3.879150 1.041420 38 6 0 1.946056 -0.699221 -0.237685 39 1 0 1.841727 0.122917 -0.958019 40 7 0 -5.780550 4.245821 0.598120 41 1 0 -4.453621 2.493964 -0.323559 42 1 0 2.030301 -1.617135 -0.823972 43 6 0 3.238540 -0.464085 0.569471 44 1 0 3.108530 0.421880 1.199761 45 1 0 3.381601 -1.314348 1.248856 46 6 0 4.470149 -0.294517 -0.285367 47 6 0 4.895306 -1.506034 -1.065640 48 1 0 5.881785 -1.400868 -1.514689 49 1 0 4.923924 -2.383861 -0.412574 50 1 0 4.189387 -1.732495 -1.871490 51 6 0 5.111382 0.884936 -0.293138 52 1 0 4.730813 1.682486 0.341870 53 6 0 6.329353 1.237083 -1.068711 54 1 0 6.204389 2.184725 -1.593954 55 1 0 6.621628 0.475540 -1.788269 56 17 0 7.752972 1.482905 0.025999 57 1 0 -6.712737 4.247920 0.195847 58 1 0 -5.896606 4.429949 1.588875 59 1 0 -5.301811 5.053902 0.213764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757235 0.0738065 0.0682404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4495927343 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000021 0.000022 0.000068 Rot= 1.000000 -0.000025 -0.000004 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706577 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10469940D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73602851D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167924 0.000023327 0.000261102 2 6 -0.000207943 -0.000056699 -0.000124446 3 6 -0.000232811 -0.000353447 -0.000530588 4 6 -0.000060280 0.000324769 0.000882000 5 6 0.000354573 -0.000019004 0.000352819 6 6 0.000071683 -0.000311916 -0.000194389 7 1 0.000283609 0.000111777 0.000026056 8 1 0.000051824 0.000028577 -0.000036366 9 1 -0.000139697 -0.000355704 -0.000555767 10 1 0.000079125 0.000152990 -0.000168392 11 1 -0.000427415 -0.000181144 -0.000049326 12 1 0.000294652 0.000157771 0.000014282 13 6 -0.000197804 -0.000085461 -0.000075592 14 1 0.000046440 0.000027560 0.000035162 15 1 0.000040926 -0.000104686 -0.000043984 16 1 0.000032091 0.000083591 -0.000091141 17 6 -0.000056055 0.000194939 0.000173139 18 1 0.000003398 0.000015847 -0.000020634 19 1 0.000182520 -0.000176123 -0.000081277 20 1 0.000002878 -0.000043739 -0.000069822 21 6 0.000829385 0.000092004 0.000430823 22 1 -0.000196793 0.000273178 0.000098881 23 1 -0.000022111 -0.000080198 0.000051929 24 1 -0.000339690 0.000098248 -0.000398072 25 6 -0.000041845 0.000047712 0.000126857 26 1 0.000031476 -0.000043349 -0.000015472 27 1 -0.000003511 0.000003230 0.000020824 28 6 -0.000075563 -0.000031608 -0.000070023 29 1 0.000017246 0.000109388 0.000024952 30 1 -0.000022945 -0.000067069 0.000064065 31 6 0.000064687 0.000050786 -0.000062183 32 1 -0.000005059 0.000023441 -0.000017402 33 6 -0.000010103 -0.000063471 -0.000059460 34 6 -0.000132302 -0.000182226 0.000239466 35 1 0.000101715 0.000033561 0.000038633 36 1 0.000055171 0.000009922 -0.000019171 37 1 -0.000023916 0.000096728 -0.000196793 38 6 0.000005452 0.000044637 -0.000049165 39 1 -0.000006416 -0.000038042 0.000026804 40 7 -0.000377305 -0.000086073 -0.000533132 41 1 -0.000188498 0.000215099 0.000055493 42 1 0.000005806 0.000046370 -0.000001459 43 6 0.000019161 0.000017705 0.000039860 44 1 0.000001119 -0.000061277 -0.000042483 45 1 0.000009170 0.000023103 -0.000020395 46 6 -0.000015346 -0.000011697 0.000053030 47 6 0.000043714 0.000333370 0.000165490 48 1 0.000392410 0.000026527 -0.000153703 49 1 -0.000054853 -0.000342378 0.000320380 50 1 -0.000344096 -0.000054694 -0.000340974 51 6 0.000015166 0.000034364 0.000008666 52 1 0.000001483 0.000011708 -0.000004803 53 6 -0.000007610 -0.000006727 0.000012729 54 1 0.000009802 0.000022368 -0.000010169 55 1 -0.000003001 0.000000115 0.000017907 56 17 -0.000027919 -0.000039794 -0.000040391 57 1 0.000413349 0.000007779 0.000242984 58 1 -0.000111347 0.000015209 0.000322720 59 1 0.000040126 0.000038824 -0.000030076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882000 RMS 0.000188660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt327 Step number 1 out of a maximum of 20 Point Number: 327 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15182 NET REACTION COORDINATE UP TO THIS POINT = 51.61703 # OF POINTS ALONG THE PATH = 327 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823213 0.671615 0.584335 2 6 0 -2.881440 -0.646965 0.150299 3 6 0 -3.548335 -1.087315 -1.048067 4 6 0 -3.432565 -0.247105 -2.239714 5 6 0 -4.277947 1.038358 -1.900366 6 6 0 -3.808513 1.646563 -0.595272 7 1 0 -1.937192 -0.156968 -0.118131 8 1 0 -2.399504 0.072983 -2.400210 9 1 0 -3.824292 -0.729101 -3.138454 10 1 0 -4.144461 1.725946 -2.739414 11 1 0 -5.339865 0.776803 -1.870111 12 1 0 -2.794772 2.047781 -0.718722 13 6 0 -3.132195 1.304423 1.789842 14 1 0 -2.098354 1.580898 1.569948 15 1 0 -3.679360 2.216840 2.044734 16 1 0 -3.146097 0.655568 2.667004 17 6 0 -5.243466 0.262044 0.968051 18 1 0 -5.255344 -0.485097 1.765014 19 1 0 -5.762307 1.146954 1.343464 20 1 0 -5.830859 -0.126015 0.132674 21 6 0 -4.450072 -2.245744 -1.075700 22 1 0 -3.835969 -3.088600 -1.435610 23 1 0 -4.837839 -2.530236 -0.098203 24 1 0 -5.251514 -2.127411 -1.809920 25 6 0 -2.646555 -1.670616 1.270318 26 1 0 -3.389045 -1.563022 2.065454 27 1 0 -2.775179 -2.684663 0.881280 28 6 0 -1.235807 -1.559228 1.880287 29 1 0 -1.125190 -0.593980 2.381678 30 1 0 -1.162748 -2.324794 2.662887 31 6 0 0.740007 -0.728267 0.647619 32 1 0 0.571337 0.197195 1.201886 33 6 0 -0.107862 -1.743033 0.890656 34 6 0 -0.004976 -3.107992 0.269100 35 1 0 -0.888671 -3.350891 -0.334587 36 1 0 0.865849 -3.215087 -0.377166 37 1 0 0.058786 -3.878368 1.045848 38 6 0 1.946389 -0.698207 -0.240001 39 1 0 1.842327 0.124798 -0.959070 40 7 0 -5.783580 4.244195 0.597666 41 1 0 -4.456720 2.493978 -0.322700 42 1 0 2.032166 -1.614957 -0.827570 43 6 0 3.238063 -0.463312 0.568866 44 1 0 3.107290 0.422508 1.198817 45 1 0 3.380305 -1.313532 1.248344 46 6 0 4.470732 -0.294321 -0.284306 47 6 0 4.895597 -1.506219 -1.065169 48 1 0 5.897954 -1.416664 -1.484180 49 1 0 4.886827 -2.391650 -0.420307 50 1 0 4.208448 -1.710293 -1.894301 51 6 0 5.111923 0.885143 -0.292619 52 1 0 4.731374 1.683675 0.341207 53 6 0 6.330123 1.235012 -1.068789 54 1 0 6.206089 2.181454 -1.596688 55 1 0 6.621691 0.471089 -1.786248 56 17 0 7.753348 1.482372 0.025680 57 1 0 -6.715293 4.245990 0.197097 58 1 0 -5.899819 4.427325 1.589506 59 1 0 -5.305194 5.052479 0.213413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3758903 0.0737958 0.0682340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4579622969 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000016 0.000030 Rot= 1.000000 -0.000022 -0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706298 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10519132D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73645890D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260425 0.000030361 -0.000245431 2 6 0.000428247 0.000214674 0.000325557 3 6 0.000279089 0.000334086 0.000540136 4 6 0.000241243 -0.000277920 -0.001039329 5 6 -0.000316009 0.000039365 -0.000478796 6 6 -0.000133022 0.000504801 0.000304684 7 1 -0.000478298 -0.000182600 -0.000042424 8 1 -0.000209862 -0.000085396 0.000037429 9 1 0.000163007 0.000429716 0.000683761 10 1 -0.000099379 -0.000166113 0.000189706 11 1 0.000409972 0.000184087 0.000057210 12 1 -0.000402726 -0.000242291 -0.000005600 13 6 0.000247143 0.000068903 0.000018481 14 1 -0.000129655 0.000009957 -0.000013309 15 1 -0.000033985 0.000039526 0.000036432 16 1 -0.000045234 -0.000084907 0.000119780 17 6 0.000149510 -0.000273523 -0.000276056 18 1 0.000015100 -0.000052614 0.000080028 19 1 -0.000292647 0.000298540 0.000130589 20 1 -0.000011669 0.000035142 0.000052695 21 6 -0.000904634 -0.000135425 -0.000593871 22 1 0.000203692 -0.000288605 -0.000102966 23 1 0.000026968 0.000078974 -0.000012773 24 1 0.000366159 -0.000098546 0.000490002 25 6 0.000062470 -0.000016811 -0.000169819 26 1 -0.000071169 0.000069040 0.000024700 27 1 -0.000001467 -0.000026858 -0.000035364 28 6 0.000157181 0.000025664 0.000059486 29 1 -0.000025753 -0.000133066 -0.000052434 30 1 0.000028401 0.000106704 -0.000090377 31 6 -0.000224173 -0.000111466 0.000100360 32 1 -0.000000474 -0.000092194 -0.000028318 33 6 0.000063159 0.000087947 0.000004054 34 6 0.000141592 -0.000024430 -0.000203742 35 1 0.000214915 0.000068722 0.000109420 36 1 -0.000233737 -0.000028196 0.000225637 37 1 -0.000018710 0.000100768 -0.000112026 38 6 0.000009219 0.000029178 0.000052841 39 1 0.000017022 0.000051549 -0.000062061 40 7 0.000265426 -0.000065831 0.000682424 41 1 0.000277349 -0.000317821 -0.000073248 42 1 -0.000006121 -0.000125796 -0.000031380 43 6 -0.000052306 -0.000022338 -0.000031954 44 1 -0.000005856 0.000064037 0.000034415 45 1 -0.000015388 -0.000010317 0.000008918 46 6 0.000042430 -0.000036597 -0.000054936 47 6 0.000019107 -0.000169641 0.000018619 48 1 -0.000267505 0.000054273 0.000129565 49 1 0.000058870 0.000162488 -0.000139769 50 1 0.000079575 0.000030679 0.000079134 51 6 0.000012978 -0.000016992 -0.000014531 52 1 0.000011056 -0.000021118 -0.000013828 53 6 -0.000014205 -0.000031382 -0.000046697 54 1 -0.000013060 -0.000062341 0.000027762 55 1 -0.000012101 0.000044513 0.000022467 56 17 0.000068909 -0.000005078 0.000003659 57 1 -0.000445435 0.000010814 -0.000267808 58 1 0.000128302 -0.000053073 -0.000443810 59 1 0.000016060 0.000084782 0.000032706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039329 RMS 0.000218946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt328 Step number 1 out of a maximum of 20 Point Number: 328 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15572 NET REACTION COORDINATE UP TO THIS POINT = 51.77275 # OF POINTS ALONG THE PATH = 328 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822209 0.672377 0.583881 2 6 0 -2.881098 -0.645696 0.151090 3 6 0 -3.547928 -1.086574 -1.047397 4 6 0 -3.431757 -0.247038 -2.240628 5 6 0 -4.277476 1.038827 -1.901556 6 6 0 -3.808900 1.647464 -0.595440 7 1 0 -1.939244 -0.155956 -0.120312 8 1 0 -2.399360 0.071978 -2.402222 9 1 0 -3.825932 -0.727569 -3.136368 10 1 0 -4.145131 1.726157 -2.740115 11 1 0 -5.338479 0.777715 -1.870265 12 1 0 -2.795974 2.047185 -0.719919 13 6 0 -3.131575 1.305236 1.789864 14 1 0 -2.098645 1.583211 1.569479 15 1 0 -3.679999 2.216784 2.045936 16 1 0 -3.145197 0.654997 2.666549 17 6 0 -5.242620 0.262201 0.967289 18 1 0 -5.254358 -0.483443 1.766066 19 1 0 -5.764782 1.147624 1.340752 20 1 0 -5.829106 -0.128194 0.132351 21 6 0 -4.449589 -2.246903 -1.076661 22 1 0 -3.833742 -3.089712 -1.436446 23 1 0 -4.836455 -2.530948 -0.098711 24 1 0 -5.251055 -2.129230 -1.808407 25 6 0 -2.645495 -1.670300 1.269477 26 1 0 -3.388954 -1.563087 2.064120 27 1 0 -2.773282 -2.684112 0.879197 28 6 0 -1.235126 -1.558355 1.880139 29 1 0 -1.125210 -0.592784 2.380410 30 1 0 -1.162108 -2.322777 2.663445 31 6 0 0.739123 -0.727845 0.646710 32 1 0 0.569495 0.198392 1.198920 33 6 0 -0.107102 -1.742982 0.891551 34 6 0 -0.002754 -3.107592 0.270371 35 1 0 -0.873131 -3.340541 -0.353935 36 1 0 0.880639 -3.221406 -0.355071 37 1 0 0.036748 -3.879964 1.044878 38 6 0 1.945919 -0.699276 -0.240577 39 1 0 1.842352 0.121474 -0.962645 40 7 0 -5.787417 4.241954 0.600721 41 1 0 -4.456123 2.493929 -0.322544 42 1 0 2.032807 -1.618201 -0.825300 43 6 0 3.236192 -0.461331 0.569235 44 1 0 3.104308 0.426240 1.196776 45 1 0 3.377901 -1.309835 1.251027 46 6 0 4.469610 -0.294417 -0.283003 47 6 0 4.892635 -1.505898 -1.065488 48 1 0 5.906071 -1.426468 -1.458963 49 1 0 4.855426 -2.397762 -0.430452 50 1 0 4.222184 -1.689830 -1.913480 51 6 0 5.112590 0.884101 -0.291535 52 1 0 4.733205 1.683562 0.341717 53 6 0 6.330651 1.231920 -1.068578 54 1 0 6.206169 2.176818 -1.598819 55 1 0 6.622097 0.466532 -1.784212 56 17 0 7.754228 1.482287 0.024896 57 1 0 -6.719814 4.242197 0.199153 58 1 0 -5.903276 4.425393 1.591822 59 1 0 -5.310583 5.051875 0.216492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3759920 0.0737936 0.0682374 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5269238160 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 -0.000012 -0.000032 Rot= 1.000000 -0.000025 0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706304 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10374507D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73407293D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203631 0.000020836 0.000079078 2 6 -0.000386167 -0.000250721 -0.000350638 3 6 -0.000158979 -0.000126358 -0.000295175 4 6 -0.000239809 0.000190492 0.000759397 5 6 0.000135018 0.000000985 0.000404855 6 6 0.000043985 -0.000444631 -0.000275160 7 1 0.000475300 0.000171786 0.000021346 8 1 0.000239055 0.000083008 -0.000025362 9 1 -0.000144069 -0.000325898 -0.000537849 10 1 0.000065569 0.000101469 -0.000130422 11 1 -0.000194005 -0.000091525 -0.000030714 12 1 0.000295973 0.000180598 0.000010931 13 6 -0.000197226 -0.000051805 0.000162100 14 1 0.000125230 0.000032213 0.000016844 15 1 0.000021535 -0.000055452 -0.000010369 16 1 0.000048301 0.000120872 -0.000102199 17 6 -0.000325485 0.000244510 0.000218753 18 1 0.000001653 0.000059463 -0.000076509 19 1 0.000272630 -0.000324472 -0.000142395 20 1 0.000030132 -0.000005538 0.000029281 21 6 0.000676779 0.000056981 0.000419775 22 1 -0.000142667 0.000180655 0.000058002 23 1 0.000010616 -0.000043921 0.000002135 24 1 -0.000302924 0.000082374 -0.000367570 25 6 -0.000060322 0.000003087 0.000130073 26 1 0.000083707 -0.000064345 -0.000035907 27 1 0.000010141 0.000047525 0.000012398 28 6 -0.000079751 0.000009480 0.000014675 29 1 0.000016094 0.000037557 0.000030737 30 1 -0.000003653 -0.000034676 0.000027186 31 6 0.000151000 0.000076212 -0.000135701 32 1 0.000012049 0.000043437 0.000037913 33 6 -0.000007356 0.000052786 0.000038702 34 6 0.000036940 0.000405469 0.000085151 35 1 -0.000524523 -0.000135475 -0.000352875 36 1 0.000484812 -0.000045126 -0.000370171 37 1 -0.000042670 -0.000391398 0.000561747 38 6 -0.000032441 -0.000044682 -0.000064265 39 1 -0.000024198 -0.000056658 0.000052617 40 7 -0.000096879 0.000287248 -0.000496902 41 1 -0.000167098 0.000212313 0.000038231 42 1 0.000006518 0.000105218 0.000059953 43 6 0.000021065 0.000062488 0.000013230 44 1 -0.000002269 -0.000024234 -0.000023935 45 1 0.000003911 0.000015769 0.000014844 46 6 -0.000014882 0.000102251 0.000063999 47 6 -0.000113660 -0.000201780 -0.000156643 48 1 -0.000198787 -0.000066608 -0.000016207 49 1 0.000050171 0.000274127 -0.000226059 50 1 0.000264674 -0.000019103 0.000335842 51 6 -0.000063781 -0.000076498 0.000052505 52 1 -0.000003854 -0.000003696 0.000015175 53 6 0.000026189 -0.000015956 0.000062125 54 1 0.000006715 0.000046709 -0.000020352 55 1 0.000018429 -0.000090617 -0.000069005 56 17 0.000033748 -0.000003957 -0.000016940 57 1 0.000340574 0.000021738 0.000200055 58 1 -0.000094405 -0.000015317 0.000172094 59 1 -0.000183020 -0.000319205 0.000127579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759397 RMS 0.000196891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt329 Step number 1 out of a maximum of 20 Point Number: 329 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15181 NET REACTION COORDINATE UP TO THIS POINT = 51.92456 # OF POINTS ALONG THE PATH = 329 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823712 0.671913 0.584379 2 6 0 -2.880364 -0.646234 0.149599 3 6 0 -3.546973 -1.086362 -1.048659 4 6 0 -3.431950 -0.245897 -2.240267 5 6 0 -4.277885 1.039150 -1.900267 6 6 0 -3.808866 1.646757 -0.594981 7 1 0 -1.936352 -0.154956 -0.118168 8 1 0 -2.398905 0.074775 -2.400663 9 1 0 -3.823784 -0.727694 -3.138939 10 1 0 -4.144666 1.727135 -2.739005 11 1 0 -5.339486 0.777388 -1.870011 12 1 0 -2.795044 2.047876 -0.717863 13 6 0 -3.133999 1.304724 1.791310 14 1 0 -2.100526 1.583551 1.571859 15 1 0 -3.682955 2.215913 2.047154 16 1 0 -3.146996 0.654914 2.667776 17 6 0 -5.244380 0.261374 0.967117 18 1 0 -5.255815 -0.485113 1.764604 19 1 0 -5.764270 1.146041 1.341552 20 1 0 -5.830918 -0.127860 0.131853 21 6 0 -4.447622 -2.246128 -1.076729 22 1 0 -3.832563 -3.088612 -1.436371 23 1 0 -4.834857 -2.530680 -0.099128 24 1 0 -5.249212 -2.128628 -1.810689 25 6 0 -2.644631 -1.671131 1.268253 26 1 0 -3.388975 -1.567309 2.062183 27 1 0 -2.768758 -2.684691 0.876461 28 6 0 -1.235115 -1.556619 1.880135 29 1 0 -1.126084 -0.590242 2.379208 30 1 0 -1.161528 -2.319912 2.664517 31 6 0 0.740096 -0.727508 0.647079 32 1 0 0.571170 0.198742 1.199562 33 6 0 -0.106677 -1.742138 0.891993 34 6 0 -0.004056 -3.107816 0.271026 35 1 0 -0.857190 -3.325834 -0.385301 36 1 0 0.900053 -3.236417 -0.324458 37 1 0 -0.005458 -3.881792 1.047799 38 6 0 1.946432 -0.700339 -0.240021 39 1 0 1.841540 0.117753 -0.964655 40 7 0 -5.788841 4.241335 0.600730 41 1 0 -4.456899 2.493959 -0.322488 42 1 0 2.033962 -1.620785 -0.821749 43 6 0 3.236070 -0.458517 0.569415 44 1 0 3.103082 0.431155 1.193744 45 1 0 3.378202 -1.304416 1.254504 46 6 0 4.469246 -0.293325 -0.283269 47 6 0 4.889882 -1.505618 -1.065869 48 1 0 5.897531 -1.423586 -1.471685 49 1 0 4.864593 -2.394438 -0.427700 50 1 0 4.211898 -1.697163 -1.904397 51 6 0 5.113931 0.884106 -0.291486 52 1 0 4.736115 1.683796 0.342451 53 6 0 6.332304 1.230178 -1.069042 54 1 0 6.208559 2.174381 -1.601026 55 1 0 6.623304 0.462950 -1.783437 56 17 0 7.755543 1.481766 0.024366 57 1 0 -6.721066 4.240786 0.201110 58 1 0 -5.904567 4.423687 1.592563 59 1 0 -5.313330 5.050702 0.216406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3761001 0.0737798 0.0682296 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5166683209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000057 -0.000023 0.000040 Rot= 1.000000 -0.000012 0.000004 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706229 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10302244D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73613463D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166129 -0.000080255 -0.000012654 2 6 0.000484034 0.000341885 0.000460795 3 6 0.000142476 0.000128594 0.000265494 4 6 0.000283785 -0.000184841 -0.000903168 5 6 -0.000180180 0.000003727 -0.000537558 6 6 0.000064632 0.000571265 0.000335517 7 1 -0.000602957 -0.000233499 -0.000035246 8 1 -0.000305527 -0.000104966 0.000017795 9 1 0.000167943 0.000392116 0.000633158 10 1 -0.000089927 -0.000147782 0.000190818 11 1 0.000252145 0.000118898 0.000040772 12 1 -0.000390607 -0.000205864 -0.000033874 13 6 0.000222973 0.000041968 -0.000247842 14 1 -0.000222622 -0.000037839 0.000015126 15 1 -0.000017077 -0.000013382 -0.000011117 16 1 -0.000045699 -0.000114245 0.000091463 17 6 0.000414134 -0.000272325 -0.000246322 18 1 -0.000012531 -0.000092953 0.000114794 19 1 -0.000271542 0.000328959 0.000137560 20 1 -0.000022040 0.000007614 -0.000026649 21 6 -0.000653247 -0.000033073 -0.000519421 22 1 0.000148292 -0.000183760 -0.000071336 23 1 -0.000018557 0.000037074 0.000026499 24 1 0.000314645 -0.000075373 0.000419136 25 6 0.000071519 0.000015088 -0.000136439 26 1 -0.000082811 0.000056603 0.000017946 27 1 -0.000010441 -0.000079211 0.000001859 28 6 0.000006364 0.000033762 -0.000042987 29 1 -0.000013515 0.000009445 -0.000017770 30 1 -0.000018412 -0.000023771 0.000008287 31 6 -0.000026084 -0.000024818 0.000054846 32 1 0.000005623 0.000034306 -0.000006120 33 6 -0.000077046 -0.000174722 -0.000004376 34 6 -0.000030388 -0.000478167 -0.000005798 35 1 0.000439607 0.000146898 0.000398753 36 1 -0.000523079 0.000089026 0.000345638 37 1 0.000068491 0.000413047 -0.000600826 38 6 0.000045861 -0.000020602 0.000034051 39 1 0.000026694 0.000037915 -0.000031601 40 7 0.000000287 -0.000401590 0.000621862 41 1 0.000164877 -0.000187577 -0.000022705 42 1 -0.000006404 -0.000043361 -0.000033447 43 6 -0.000001557 0.000034429 0.000012848 44 1 0.000020104 -0.000028332 -0.000012978 45 1 0.000005518 0.000024041 -0.000050055 46 6 -0.000000273 -0.000052166 -0.000018712 47 6 0.000070801 0.000279109 0.000176364 48 1 0.000215997 0.000061215 -0.000076604 49 1 0.000015820 -0.000248690 0.000258621 50 1 -0.000315779 -0.000039168 -0.000301984 51 6 0.000085090 0.000028985 -0.000048878 52 1 0.000005370 0.000001204 -0.000021631 53 6 0.000016715 -0.000076028 -0.000082211 54 1 -0.000002384 -0.000051518 0.000025174 55 1 -0.000015729 0.000122750 0.000091067 56 17 0.000060286 -0.000020490 -0.000014226 57 1 -0.000368438 -0.000003877 -0.000234894 58 1 0.000115520 -0.000023700 -0.000268704 59 1 0.000223122 0.000398023 -0.000118111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903168 RMS 0.000224391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt330 Step number 1 out of a maximum of 20 Point Number: 330 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15437 NET REACTION COORDINATE UP TO THIS POINT = 52.07893 # OF POINTS ALONG THE PATH = 330 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822865 0.671632 0.583960 2 6 0 -2.881185 -0.645191 0.150487 3 6 0 -3.547425 -1.085683 -1.048743 4 6 0 -3.431317 -0.245269 -2.241373 5 6 0 -4.277862 1.039862 -1.901415 6 6 0 -3.809945 1.648251 -0.594548 7 1 0 -1.939554 -0.155292 -0.120710 8 1 0 -2.399180 0.074465 -2.402737 9 1 0 -3.825191 -0.725195 -3.137423 10 1 0 -4.146035 1.727782 -2.739417 11 1 0 -5.338652 0.777962 -1.870227 12 1 0 -2.797553 2.049150 -0.718881 13 6 0 -3.133040 1.304362 1.790053 14 1 0 -2.100627 1.583573 1.570014 15 1 0 -3.682607 2.215003 2.046679 16 1 0 -3.145965 0.653461 2.666194 17 6 0 -5.242735 0.260168 0.966958 18 1 0 -5.254683 -0.486178 1.765210 19 1 0 -5.765396 1.145137 1.340766 20 1 0 -5.828886 -0.129710 0.131439 21 6 0 -4.448309 -2.246335 -1.078723 22 1 0 -3.831524 -3.088557 -1.438239 23 1 0 -4.835649 -2.531042 -0.101059 24 1 0 -5.249399 -2.129310 -1.810902 25 6 0 -2.645405 -1.670493 1.268198 26 1 0 -3.390858 -1.566292 2.061274 27 1 0 -2.769260 -2.684415 0.876640 28 6 0 -1.236554 -1.555654 1.881353 29 1 0 -1.128046 -0.588733 2.379553 30 1 0 -1.164314 -2.318643 2.666388 31 6 0 0.740313 -0.727678 0.649232 32 1 0 0.572171 0.199430 1.201120 33 6 0 -0.107317 -1.741998 0.894480 34 6 0 -0.006190 -3.106369 0.271490 35 1 0 -0.856710 -3.318432 -0.388030 36 1 0 0.898654 -3.234468 -0.320596 37 1 0 -0.011954 -3.883065 1.042895 38 6 0 1.946291 -0.700647 -0.239086 39 1 0 1.841103 0.118159 -0.963019 40 7 0 -5.791587 4.239158 0.602348 41 1 0 -4.458264 2.494042 -0.321136 42 1 0 2.032141 -1.620649 -0.821778 43 6 0 3.237527 -0.459955 0.568485 44 1 0 3.105734 0.428644 1.194380 45 1 0 3.380728 -1.306797 1.251940 46 6 0 4.470236 -0.293747 -0.285083 47 6 0 4.892048 -1.506982 -1.064673 48 1 0 5.884580 -1.410773 -1.503578 49 1 0 4.904557 -2.387281 -0.413217 50 1 0 4.191187 -1.723823 -1.878719 51 6 0 5.114568 0.884036 -0.293602 52 1 0 4.735772 1.683771 0.339772 53 6 0 6.333421 1.231447 -1.069758 54 1 0 6.209758 2.176477 -1.600056 55 1 0 6.625733 0.466188 -1.784991 56 17 0 7.756205 1.481550 0.024539 57 1 0 -6.723460 4.239735 0.199256 58 1 0 -5.908876 4.420272 1.593846 59 1 0 -5.314528 5.050599 0.220581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3761392 0.0737583 0.0682169 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4747996788 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000081 0.000004 -0.000025 Rot= 1.000000 -0.000013 -0.000004 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706583 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10350486D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73437481D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059096 0.000154775 -0.000092362 2 6 -0.000487586 -0.000365036 -0.000509471 3 6 -0.000097994 -0.000033482 -0.000193393 4 6 -0.000269251 0.000212233 0.000844798 5 6 0.000142905 0.000054526 0.000598467 6 6 -0.000212074 -0.000596417 -0.000372766 7 1 0.000591673 0.000246441 0.000037242 8 1 0.000285902 0.000091005 -0.000009776 9 1 -0.000170484 -0.000366891 -0.000602742 10 1 0.000078912 0.000143638 -0.000195992 11 1 -0.000207166 -0.000092927 -0.000042482 12 1 0.000351669 0.000156153 0.000062851 13 6 -0.000272566 -0.000070940 0.000330852 14 1 0.000271607 0.000082096 -0.000016954 15 1 0.000022883 -0.000020813 0.000014504 16 1 0.000042442 0.000120235 -0.000051585 17 6 -0.000525640 0.000243190 0.000162405 18 1 0.000044766 0.000117849 -0.000128618 19 1 0.000244684 -0.000333937 -0.000121209 20 1 0.000041249 -0.000002420 0.000075779 21 6 0.000606651 -0.000036783 0.000454047 22 1 -0.000138610 0.000151884 0.000056727 23 1 0.000056807 -0.000020889 -0.000033576 24 1 -0.000321199 0.000094696 -0.000400798 25 6 -0.000054966 -0.000046073 0.000077401 26 1 0.000059777 -0.000034344 0.000001620 27 1 -0.000001654 0.000092890 -0.000012361 28 6 0.000026713 0.000023281 0.000100916 29 1 0.000006830 -0.000056173 0.000013588 30 1 0.000027941 0.000071215 -0.000051403 31 6 -0.000095734 0.000007213 0.000155821 32 1 -0.000017268 -0.000182922 -0.000048733 33 6 0.000190013 0.000305368 0.000006143 34 6 -0.000037463 0.000362364 -0.000198095 35 1 -0.000176040 -0.000114337 -0.000146054 36 1 0.000182072 -0.000060863 -0.000196066 37 1 0.000008942 -0.000239882 0.000403384 38 6 -0.000036676 0.000000553 0.000061668 39 1 -0.000015446 -0.000013458 0.000007052 40 7 -0.000008618 0.000560987 -0.000561437 41 1 -0.000081342 0.000075462 0.000000983 42 1 -0.000001152 -0.000024618 0.000002644 43 6 0.000005669 -0.000021012 -0.000030142 44 1 -0.000012187 0.000033372 0.000018320 45 1 -0.000010748 -0.000037371 0.000042376 46 6 0.000052794 0.000069547 -0.000047948 47 6 -0.000104633 -0.000100508 0.000017152 48 1 0.000063840 0.000026809 0.000003513 49 1 -0.000002771 0.000000611 -0.000035128 50 1 0.000060438 0.000000777 0.000022012 51 6 -0.000056744 -0.000015449 -0.000018138 52 1 -0.000001607 -0.000028648 -0.000010668 53 6 -0.000006913 0.000109506 0.000048180 54 1 -0.000011847 0.000020696 -0.000000185 55 1 0.000002442 -0.000116428 -0.000104654 56 17 0.000053064 -0.000014809 0.000045168 57 1 0.000431662 0.000032962 0.000265415 58 1 -0.000110675 -0.000029354 0.000051342 59 1 -0.000348195 -0.000585549 0.000250365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844798 RMS 0.000210849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt331 Step number 1 out of a maximum of 20 Point Number: 331 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15292 NET REACTION COORDINATE UP TO THIS POINT = 52.23186 # OF POINTS ALONG THE PATH = 331 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824678 0.672156 0.583884 2 6 0 -2.880788 -0.645669 0.149302 3 6 0 -3.546387 -1.085523 -1.049358 4 6 0 -3.431314 -0.244459 -2.240602 5 6 0 -4.278339 1.039903 -1.900560 6 6 0 -3.810128 1.646909 -0.595117 7 1 0 -1.936827 -0.153531 -0.117457 8 1 0 -2.398432 0.076957 -2.400348 9 1 0 -3.822418 -0.726054 -3.139607 10 1 0 -4.145116 1.728295 -2.739010 11 1 0 -5.339748 0.777656 -1.870890 12 1 0 -2.796337 2.048164 -0.717310 13 6 0 -3.135958 1.304620 1.791844 14 1 0 -2.101963 1.583330 1.573354 15 1 0 -3.684845 2.215967 2.047188 16 1 0 -3.150068 0.654707 2.668405 17 6 0 -5.245614 0.260745 0.965545 18 1 0 -5.256538 -0.485804 1.762761 19 1 0 -5.766573 1.144808 1.340297 20 1 0 -5.831369 -0.129012 0.130094 21 6 0 -4.446280 -2.246213 -1.079021 22 1 0 -3.830277 -3.088095 -1.438474 23 1 0 -4.834076 -2.531311 -0.101910 24 1 0 -5.247115 -2.128768 -1.813745 25 6 0 -2.645586 -1.670231 1.268377 26 1 0 -3.390280 -1.565589 2.061987 27 1 0 -2.770386 -2.683794 0.876970 28 6 0 -1.236238 -1.555976 1.881116 29 1 0 -1.127808 -0.590211 2.381314 30 1 0 -1.163033 -2.319859 2.664804 31 6 0 0.741140 -0.726632 0.651844 32 1 0 0.573190 0.197778 1.206853 33 6 0 -0.107380 -1.740341 0.893291 34 6 0 -0.006372 -3.104487 0.269538 35 1 0 -0.869500 -3.328589 -0.369075 36 1 0 0.885726 -3.225901 -0.342984 37 1 0 0.013645 -3.878563 1.044549 38 6 0 1.946501 -0.699006 -0.237066 39 1 0 1.841437 0.120860 -0.959880 40 7 0 -5.792697 4.238659 0.602859 41 1 0 -4.458180 2.493444 -0.322428 42 1 0 2.030382 -1.618656 -0.820923 43 6 0 3.239157 -0.461136 0.569015 44 1 0 3.109227 0.426837 1.196476 45 1 0 3.382184 -1.309267 1.251175 46 6 0 4.471190 -0.294544 -0.286140 47 6 0 4.894185 -1.508980 -1.063151 48 1 0 5.875393 -1.401268 -1.526798 49 1 0 4.936029 -2.382597 -0.402094 50 1 0 4.177178 -1.745848 -1.858635 51 6 0 5.114202 0.883990 -0.295611 52 1 0 4.734033 1.683136 0.337492 53 6 0 6.333173 1.233370 -1.070820 54 1 0 6.209570 2.180143 -1.597990 55 1 0 6.625091 0.469918 -1.788688 56 17 0 7.756395 1.480113 0.024276 57 1 0 -6.723327 4.238978 0.199743 58 1 0 -5.912202 4.418914 1.594346 59 1 0 -5.315662 5.048372 0.222138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3762361 0.0737435 0.0682079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3863280190 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000030 0.000015 0.000094 Rot= 1.000000 -0.000018 -0.000007 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706168 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10402080D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73719541D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079130 -0.000189833 0.000148001 2 6 0.000617988 0.000443987 0.000600775 3 6 0.000050057 -0.000054381 0.000090658 4 6 0.000252039 -0.000162164 -0.000849654 5 6 -0.000137545 -0.000065452 -0.000675372 6 6 0.000365194 0.000597813 0.000401645 7 1 -0.000642294 -0.000290096 -0.000049325 8 1 -0.000291098 -0.000091846 0.000013472 9 1 0.000162592 0.000355371 0.000596773 10 1 -0.000088543 -0.000156845 0.000213782 11 1 0.000203101 0.000085703 0.000038890 12 1 -0.000360668 -0.000143070 -0.000080317 13 6 0.000340116 0.000042848 -0.000346330 14 1 -0.000383906 -0.000090709 0.000055329 15 1 -0.000037778 -0.000007606 -0.000013194 16 1 -0.000037651 -0.000064002 -0.000015117 17 6 0.000515038 -0.000177930 -0.000143679 18 1 -0.000054904 -0.000178982 0.000193544 19 1 -0.000203317 0.000285025 0.000071664 20 1 -0.000040994 0.000014771 -0.000082850 21 6 -0.000494237 0.000115359 -0.000508091 22 1 0.000149803 -0.000166035 -0.000064231 23 1 -0.000071146 0.000002485 0.000071049 24 1 0.000283040 -0.000076087 0.000424268 25 6 0.000037417 0.000064708 -0.000069605 26 1 -0.000030593 0.000030333 -0.000014462 27 1 0.000004732 -0.000095620 0.000017946 28 6 -0.000073154 -0.000010764 -0.000087278 29 1 0.000006508 0.000069038 -0.000011856 30 1 -0.000024303 -0.000102481 0.000056542 31 6 0.000244231 -0.000010902 -0.000231849 32 1 0.000032196 0.000301463 0.000094059 33 6 -0.000254824 -0.000292833 0.000082983 34 6 0.000030004 0.000012684 0.000288038 35 1 -0.000230036 0.000000269 -0.000100833 36 1 0.000205204 0.000014970 -0.000094284 37 1 0.000003033 -0.000018305 -0.000043302 38 6 0.000022701 -0.000016026 -0.000077927 39 1 -0.000001670 -0.000024831 0.000031545 40 7 -0.000074107 -0.000681452 0.000555083 41 1 0.000004375 0.000032928 0.000036021 42 1 0.000012015 0.000132160 0.000056684 43 6 0.000060394 -0.000012227 0.000032204 44 1 0.000002127 -0.000061423 -0.000036172 45 1 0.000008158 0.000052948 -0.000033444 46 6 -0.000066030 -0.000082125 0.000009433 47 6 0.000187131 -0.000455522 -0.000266038 48 1 -0.000623585 -0.000154480 0.000314923 49 1 -0.000041175 0.000519629 -0.000480178 50 1 0.000552806 0.000144654 0.000489550 51 6 -0.000008793 -0.000050999 -0.000041206 52 1 -0.000007493 0.000044556 0.000042834 53 6 0.000013545 -0.000048310 -0.000072791 54 1 0.000011964 0.000004067 -0.000012566 55 1 0.000002220 0.000078558 0.000075894 56 17 -0.000066777 -0.000066563 -0.000047096 57 1 -0.000420789 -0.000003961 -0.000277114 58 1 0.000099189 0.000008309 -0.000033003 59 1 0.000367625 0.000649228 -0.000244428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849654 RMS 0.000242391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt332 Step number 1 out of a maximum of 20 Point Number: 332 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15291 NET REACTION COORDINATE UP TO THIS POINT = 52.38477 # OF POINTS ALONG THE PATH = 332 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825250 0.672165 0.584003 2 6 0 -2.880827 -0.643699 0.150977 3 6 0 -3.545712 -1.084847 -1.048958 4 6 0 -3.429528 -0.244013 -2.241170 5 6 0 -4.277481 1.040236 -1.901864 6 6 0 -3.811317 1.648753 -0.594430 7 1 0 -1.939369 -0.152723 -0.119012 8 1 0 -2.397325 0.076828 -2.401183 9 1 0 -3.821677 -0.724636 -3.138035 10 1 0 -4.145143 1.728519 -2.739686 11 1 0 -5.338247 0.777191 -1.872153 12 1 0 -2.798891 2.050585 -0.717386 13 6 0 -3.136674 1.305189 1.790930 14 1 0 -2.104004 1.584129 1.571834 15 1 0 -3.686636 2.215989 2.046958 16 1 0 -3.150490 0.654424 2.666919 17 6 0 -5.245269 0.259697 0.965547 18 1 0 -5.257749 -0.487805 1.762860 19 1 0 -5.768027 1.144100 1.339791 20 1 0 -5.830775 -0.128982 0.128985 21 6 0 -4.445684 -2.245899 -1.079917 22 1 0 -3.828398 -3.087589 -1.440190 23 1 0 -4.833381 -2.531744 -0.102749 24 1 0 -5.246755 -2.128548 -1.812290 25 6 0 -2.645671 -1.668516 1.269275 26 1 0 -3.389383 -1.561558 2.063556 27 1 0 -2.773358 -2.682319 0.879072 28 6 0 -1.235829 -1.556879 1.881100 29 1 0 -1.126091 -0.591732 2.382486 30 1 0 -1.163550 -2.322448 2.663588 31 6 0 0.741228 -0.726212 0.650780 32 1 0 0.573841 0.199234 1.205909 33 6 0 -0.107231 -1.740555 0.892761 34 6 0 -0.004664 -3.104796 0.269951 35 1 0 -0.887060 -3.345157 -0.337117 36 1 0 0.868400 -3.213887 -0.373188 37 1 0 0.054470 -3.876075 1.046355 38 6 0 1.946904 -0.697030 -0.237548 39 1 0 1.842632 0.125604 -0.957048 40 7 0 -5.795463 4.237116 0.603641 41 1 0 -4.461069 2.494256 -0.321802 42 1 0 2.031312 -1.614198 -0.824382 43 6 0 3.239432 -0.462579 0.569741 44 1 0 3.110201 0.423894 1.199186 45 1 0 3.381631 -1.312327 1.249849 46 6 0 4.471273 -0.295387 -0.285104 47 6 0 4.896809 -1.509068 -1.061827 48 1 0 5.881972 -1.403648 -1.512519 49 1 0 4.928357 -2.384224 -0.405737 50 1 0 4.190392 -1.739876 -1.865451 51 6 0 5.113260 0.883766 -0.295465 52 1 0 4.733010 1.683142 0.337654 53 6 0 6.331971 1.233393 -1.071260 54 1 0 6.208550 2.180720 -1.597592 55 1 0 6.623508 0.470740 -1.789853 56 17 0 7.755674 1.478681 0.023449 57 1 0 -6.725637 4.239238 0.196649 58 1 0 -5.917112 4.416345 1.595282 59 1 0 -5.316230 5.049012 0.225517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3763161 0.0737413 0.0682094 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3583480242 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 0.000059 0.000022 Rot= 1.000000 -0.000020 -0.000002 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706476 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10463966D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73550251D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140890 0.000163387 -0.000103565 2 6 -0.000633429 -0.000388180 -0.000449393 3 6 0.000013112 0.000132454 0.000026790 4 6 -0.000111719 0.000129639 0.000608037 5 6 0.000075001 0.000065635 0.000473648 6 6 -0.000396961 -0.000327235 -0.000326904 7 1 0.000510840 0.000251839 0.000041269 8 1 0.000173874 0.000052747 -0.000022848 9 1 -0.000113945 -0.000229429 -0.000415665 10 1 0.000047956 0.000085363 -0.000118627 11 1 -0.000077270 -0.000022057 -0.000014924 12 1 0.000205251 0.000096401 0.000064913 13 6 -0.000370628 0.000008885 0.000191118 14 1 0.000272476 0.000109269 -0.000011530 15 1 0.000091295 -0.000124391 -0.000026265 16 1 0.000047857 0.000045361 0.000056426 17 6 -0.000376480 0.000068289 0.000067549 18 1 0.000058020 0.000176418 -0.000176399 19 1 0.000152969 -0.000208474 -0.000039095 20 1 0.000060506 -0.000025605 0.000090463 21 6 0.000479698 -0.000184238 0.000345286 22 1 -0.000183973 0.000214303 0.000074892 23 1 0.000062747 -0.000008881 -0.000019342 24 1 -0.000254161 0.000066274 -0.000347588 25 6 -0.000036599 0.000004943 0.000124551 26 1 0.000021059 -0.000036248 0.000000434 27 1 -0.000001835 0.000053490 -0.000002716 28 6 0.000055912 -0.000022267 0.000042596 29 1 -0.000003006 -0.000030223 0.000006810 30 1 0.000011608 0.000052184 -0.000019241 31 6 -0.000173859 0.000101113 0.000170322 32 1 -0.000033251 -0.000228722 -0.000115345 33 6 0.000143562 0.000141911 -0.000106848 34 6 0.000013488 -0.000275233 -0.000227472 35 1 0.000366078 0.000069494 0.000166806 36 1 -0.000332315 0.000044678 0.000275751 37 1 -0.000032984 0.000136405 -0.000178311 38 6 0.000002078 0.000115138 0.000064715 39 1 0.000019397 0.000036418 -0.000061221 40 7 -0.000049383 0.000609189 -0.000305962 41 1 0.000101600 -0.000108804 -0.000036941 42 1 -0.000005086 -0.000150116 -0.000091339 43 6 0.000013897 -0.000039215 -0.000006358 44 1 0.000001094 0.000035932 0.000007488 45 1 -0.000010581 -0.000012984 -0.000000938 46 6 0.000086415 0.000085512 0.000036026 47 6 -0.000017562 0.000489123 0.000366426 48 1 0.000682884 0.000038197 -0.000307627 49 1 -0.000073547 -0.000469724 0.000435732 50 1 -0.000528738 -0.000082720 -0.000513712 51 6 -0.000026896 0.000024473 0.000028455 52 1 0.000017942 -0.000056366 -0.000054290 53 6 -0.000063644 0.000063983 0.000041311 54 1 -0.000012418 -0.000033303 0.000010334 55 1 -0.000004105 -0.000030655 -0.000005383 56 17 -0.000016870 -0.000046908 -0.000022477 57 1 0.000425543 0.000027415 0.000251565 58 1 -0.000054206 -0.000062659 -0.000217806 59 1 -0.000359601 -0.000591221 0.000276418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682884 RMS 0.000210859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt333 Step number 1 out of a maximum of 20 Point Number: 333 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15185 NET REACTION COORDINATE UP TO THIS POINT = 52.53661 # OF POINTS ALONG THE PATH = 333 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825303 0.672658 0.583755 2 6 0 -2.881219 -0.644874 0.150319 3 6 0 -3.545518 -1.084517 -1.048813 4 6 0 -3.429326 -0.243397 -2.240105 5 6 0 -4.277766 1.040336 -1.900951 6 6 0 -3.811202 1.647884 -0.595086 7 1 0 -1.937191 -0.152310 -0.115833 8 1 0 -2.396602 0.078506 -2.398942 9 1 0 -3.819359 -0.724858 -3.139336 10 1 0 -4.144690 1.728673 -2.739196 11 1 0 -5.338713 0.777524 -1.871688 12 1 0 -2.797975 2.050277 -0.716764 13 6 0 -3.137379 1.305375 1.791761 14 1 0 -2.103297 1.584295 1.573797 15 1 0 -3.686253 2.216487 2.046734 16 1 0 -3.151380 0.655635 2.668567 17 6 0 -5.245973 0.260188 0.964802 18 1 0 -5.256661 -0.486358 1.761819 19 1 0 -5.767798 1.143870 1.339602 20 1 0 -5.831046 -0.130010 0.129123 21 6 0 -4.445337 -2.245467 -1.079842 22 1 0 -3.829496 -3.086614 -1.440320 23 1 0 -4.833365 -2.531536 -0.103059 24 1 0 -5.246060 -2.127351 -1.814644 25 6 0 -2.645921 -1.668691 1.270078 26 1 0 -3.388939 -1.561928 2.064884 27 1 0 -2.773540 -2.682524 0.880334 28 6 0 -1.235349 -1.555997 1.880626 29 1 0 -1.125793 -0.590594 2.381447 30 1 0 -1.161791 -2.320546 2.663786 31 6 0 0.740076 -0.725355 0.647747 32 1 0 0.570327 0.200291 1.200451 33 6 0 -0.107130 -1.740095 0.891670 34 6 0 -0.002888 -3.105719 0.271995 35 1 0 -0.885556 -3.350221 -0.331641 36 1 0 0.867959 -3.212425 -0.373101 37 1 0 0.061710 -3.874972 1.049739 38 6 0 1.946994 -0.696921 -0.239715 39 1 0 1.844109 0.124994 -0.960597 40 7 0 -5.796780 4.236400 0.604879 41 1 0 -4.459750 2.493525 -0.322399 42 1 0 2.032071 -1.615301 -0.825758 43 6 0 3.238726 -0.461731 0.569060 44 1 0 3.108633 0.425483 1.197477 45 1 0 3.379767 -1.311012 1.250042 46 6 0 4.472040 -0.295208 -0.283871 47 6 0 4.896328 -1.508705 -1.062380 48 1 0 5.899588 -1.421486 -1.480301 49 1 0 4.885115 -2.393284 -0.416485 50 1 0 4.209773 -1.712605 -1.892335 51 6 0 5.113799 0.883787 -0.294183 52 1 0 4.733324 1.683574 0.337817 53 6 0 6.332266 1.231490 -1.070648 54 1 0 6.208873 2.177269 -1.599622 55 1 0 6.622956 0.466453 -1.787252 56 17 0 7.756056 1.478646 0.023318 57 1 0 -6.727038 4.236091 0.200990 58 1 0 -5.917025 4.416546 1.595987 59 1 0 -5.320037 5.046371 0.224598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3764234 0.0737368 0.0682068 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3960470256 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000013 -0.000025 0.000016 Rot= 1.000000 -0.000023 -0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706588 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10581062D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73680950D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186302 -0.000143933 0.000129245 2 6 0.000888990 0.000597236 0.000622384 3 6 -0.000016294 -0.000237170 -0.000123899 4 6 0.000137493 -0.000080534 -0.000639722 5 6 0.000015887 -0.000048754 -0.000512062 6 6 0.000532079 0.000297697 0.000352502 7 1 -0.000682468 -0.000338815 -0.000058741 8 1 -0.000213137 -0.000064492 0.000032320 9 1 0.000111262 0.000246988 0.000472532 10 1 -0.000056029 -0.000074672 0.000105427 11 1 0.000000735 -0.000008789 0.000006251 12 1 -0.000238421 -0.000136314 -0.000068511 13 6 0.000530456 -0.000056778 -0.000230646 14 1 -0.000396483 -0.000094880 0.000034028 15 1 -0.000149686 0.000138124 0.000036636 16 1 -0.000060041 -0.000033850 -0.000064251 17 6 0.000405333 -0.000006878 -0.000114556 18 1 -0.000049852 -0.000249971 0.000265742 19 1 -0.000180462 0.000222214 0.000030235 20 1 -0.000062150 0.000026881 -0.000100846 21 6 -0.000564713 0.000313692 -0.000424412 22 1 0.000270378 -0.000305063 -0.000107005 23 1 -0.000063476 0.000005463 0.000031868 24 1 0.000288655 -0.000055877 0.000446047 25 6 0.000043285 0.000021239 -0.000135510 26 1 -0.000047568 0.000048380 0.000010712 27 1 0.000006084 -0.000073612 -0.000006574 28 6 -0.000016604 0.000000985 -0.000068223 29 1 0.000001792 0.000037027 -0.000020752 30 1 -0.000012847 -0.000044784 0.000014453 31 6 0.000102439 -0.000140305 -0.000223771 32 1 0.000035316 0.000195597 0.000095353 33 6 -0.000078538 -0.000105314 0.000040407 34 6 0.000078230 0.000049175 0.000188800 35 1 -0.000039961 -0.000003333 -0.000035323 36 1 0.000125298 -0.000104054 -0.000073823 37 1 -0.000057217 0.000083979 -0.000089756 38 6 -0.000029689 -0.000081812 -0.000124882 39 1 -0.000029102 -0.000075602 0.000068377 40 7 -0.000043759 -0.000762680 0.000340910 41 1 -0.000180369 0.000171426 0.000073158 42 1 0.000011155 0.000180421 0.000116918 43 6 -0.000059990 0.000019301 0.000034350 44 1 -0.000010512 -0.000033324 -0.000017379 45 1 0.000008875 0.000029306 0.000001128 46 6 -0.000082161 -0.000132542 -0.000014511 47 6 0.000030284 -0.000209460 -0.000183273 48 1 -0.000400680 0.000068786 0.000195900 49 1 0.000063248 0.000135910 -0.000123746 50 1 0.000173947 0.000030949 0.000170853 51 6 0.000055944 0.000001958 -0.000017633 52 1 -0.000012602 0.000068868 0.000054045 53 6 0.000045808 -0.000084542 -0.000040715 54 1 0.000015684 0.000020126 -0.000006149 55 1 -0.000001814 0.000035400 0.000017106 56 17 0.000027764 0.000001291 -0.000021206 57 1 -0.000446721 -0.000008969 -0.000278013 58 1 0.000053842 0.000036541 0.000226611 59 1 0.000409381 0.000712140 -0.000288407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888990 RMS 0.000220422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt334 Step number 1 out of a maximum of 20 Point Number: 334 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15370 NET REACTION COORDINATE UP TO THIS POINT = 52.69031 # OF POINTS ALONG THE PATH = 334 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825803 0.672327 0.584439 2 6 0 -2.880086 -0.642604 0.151227 3 6 0 -3.544517 -1.084137 -1.049075 4 6 0 -3.428372 -0.243022 -2.240907 5 6 0 -4.277085 1.040709 -1.901645 6 6 0 -3.811748 1.648902 -0.593828 7 1 0 -1.939113 -0.151244 -0.118791 8 1 0 -2.396118 0.078450 -2.400198 9 1 0 -3.819805 -0.723904 -3.138173 10 1 0 -4.144395 1.729346 -2.739368 11 1 0 -5.338088 0.776918 -1.872962 12 1 0 -2.799379 2.051309 -0.716163 13 6 0 -3.138082 1.305636 1.791917 14 1 0 -2.105984 1.586377 1.572891 15 1 0 -3.689915 2.215523 2.048490 16 1 0 -3.151142 0.654194 2.667399 17 6 0 -5.245903 0.259210 0.965362 18 1 0 -5.258428 -0.488392 1.762815 19 1 0 -5.769209 1.143335 1.339297 20 1 0 -5.830790 -0.129749 0.128466 21 6 0 -4.444263 -2.245153 -1.080134 22 1 0 -3.826413 -3.086816 -1.440657 23 1 0 -4.831590 -2.531377 -0.102987 24 1 0 -5.245387 -2.127654 -1.812165 25 6 0 -2.644283 -1.668241 1.268636 26 1 0 -3.388306 -1.562717 2.062926 27 1 0 -2.770391 -2.681956 0.877508 28 6 0 -1.234522 -1.554917 1.880077 29 1 0 -1.125108 -0.588285 2.378731 30 1 0 -1.161782 -2.318143 2.664698 31 6 0 0.740324 -0.725767 0.646494 32 1 0 0.570753 0.201289 1.197831 33 6 0 -0.105841 -1.740734 0.892233 34 6 0 -0.001311 -3.106641 0.273229 35 1 0 -0.868028 -3.337889 -0.357553 36 1 0 0.886770 -3.225946 -0.345701 37 1 0 0.028433 -3.877612 1.049940 38 6 0 1.947022 -0.698008 -0.240237 39 1 0 1.843062 0.121793 -0.962948 40 7 0 -5.799391 4.234844 0.605729 41 1 0 -4.462642 2.494048 -0.321293 42 1 0 2.034467 -1.617015 -0.823850 43 6 0 3.236884 -0.458948 0.569662 44 1 0 3.105124 0.430032 1.195077 45 1 0 3.377978 -1.305893 1.253501 46 6 0 4.470431 -0.294702 -0.282837 47 6 0 4.892400 -1.508424 -1.062566 48 1 0 5.903451 -1.428128 -1.461421 49 1 0 4.860460 -2.397681 -0.423582 50 1 0 4.218364 -1.697559 -1.906303 51 6 0 5.114427 0.883325 -0.293579 52 1 0 4.735729 1.684299 0.338371 53 6 0 6.333095 1.228727 -1.070892 54 1 0 6.210115 2.173348 -1.602139 55 1 0 6.623576 0.462022 -1.785688 56 17 0 7.756725 1.478372 0.022702 57 1 0 -6.730354 4.235520 0.200408 58 1 0 -5.919526 4.413419 1.597954 59 1 0 -5.322400 5.048026 0.226988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3765062 0.0737383 0.0682114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4314360727 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000111 0.000008 -0.000026 Rot= 1.000000 -0.000019 0.000007 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706728 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10381227D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73417832D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204603 0.000103138 -0.000040649 2 6 -0.000887346 -0.000597827 -0.000564087 3 6 0.000021088 0.000292513 0.000197875 4 6 -0.000027282 0.000061305 0.000426666 5 6 -0.000112079 0.000026866 0.000347851 6 6 -0.000582588 -0.000041261 -0.000277163 7 1 0.000626657 0.000335736 0.000049118 8 1 0.000091674 0.000029588 -0.000040285 9 1 -0.000072133 -0.000147186 -0.000331467 10 1 0.000021423 0.000016710 -0.000014391 11 1 0.000161300 0.000065983 0.000013837 12 1 0.000131206 0.000099929 0.000061253 13 6 -0.000613354 0.000107537 0.000152032 14 1 0.000324678 0.000123141 0.000001161 15 1 0.000222835 -0.000276931 -0.000066088 16 1 0.000069841 0.000048088 0.000066402 17 6 -0.000300065 -0.000073577 0.000091515 18 1 0.000065273 0.000245038 -0.000258914 19 1 0.000140528 -0.000172145 -0.000028113 20 1 0.000064770 -0.000023717 0.000109859 21 6 0.000690776 -0.000407930 0.000334865 22 1 -0.000338580 0.000371631 0.000125590 23 1 0.000049116 -0.000015751 0.000010188 24 1 -0.000324918 0.000045492 -0.000441352 25 6 -0.000013388 0.000016930 0.000131814 26 1 0.000055116 -0.000043662 -0.000029962 27 1 0.000002562 0.000067056 -0.000000479 28 6 0.000025086 0.000030636 0.000042828 29 1 -0.000004230 -0.000048334 0.000011661 30 1 0.000018051 0.000013880 -0.000010139 31 6 -0.000028000 0.000136557 0.000076000 32 1 -0.000012131 -0.000100018 -0.000038505 33 6 -0.000009139 -0.000008452 0.000000170 34 6 0.000039906 0.000222711 -0.000046726 35 1 -0.000323381 -0.000026018 -0.000222867 36 1 0.000157870 0.000106320 -0.000060340 37 1 0.000035383 -0.000315863 0.000386825 38 6 0.000039665 0.000060767 0.000072209 39 1 0.000021802 0.000067718 -0.000063223 40 7 -0.000029283 0.000770617 -0.000180898 41 1 0.000284828 -0.000244510 -0.000089970 42 1 -0.000021336 -0.000179886 -0.000089813 43 6 0.000055369 0.000064453 -0.000032320 44 1 0.000012871 0.000027111 0.000007960 45 1 -0.000003787 -0.000005509 0.000001080 46 6 0.000042311 0.000130605 0.000046703 47 6 -0.000116092 -0.000108050 -0.000015179 48 1 -0.000080292 -0.000080826 -0.000045034 49 1 0.000049944 0.000268568 -0.000220265 50 1 0.000188454 -0.000014188 0.000252019 51 6 -0.000075578 -0.000083170 0.000062946 52 1 0.000012188 -0.000064459 -0.000034984 53 6 0.000005490 -0.000035261 0.000022196 54 1 -0.000002925 -0.000012405 -0.000000315 55 1 0.000013402 -0.000022021 -0.000018054 56 17 0.000038843 -0.000013749 -0.000024815 57 1 0.000454150 0.000022751 0.000283274 58 1 -0.000035128 -0.000087310 -0.000456056 59 1 -0.000426026 -0.000729356 0.000356554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887346 RMS 0.000218839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt335 Step number 1 out of a maximum of 20 Point Number: 335 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15358 NET REACTION COORDINATE UP TO THIS POINT = 52.84389 # OF POINTS ALONG THE PATH = 335 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825383 0.672393 0.583951 2 6 0 -2.880516 -0.644181 0.149486 3 6 0 -3.544668 -1.083706 -1.049750 4 6 0 -3.428984 -0.242170 -2.240978 5 6 0 -4.277832 1.041114 -1.900794 6 6 0 -3.811801 1.648608 -0.594372 7 1 0 -1.937061 -0.150666 -0.116674 8 1 0 -2.396778 0.079920 -2.400486 9 1 0 -3.819726 -0.722863 -3.139720 10 1 0 -4.145648 1.729970 -2.738413 11 1 0 -5.338216 0.777823 -1.870980 12 1 0 -2.798813 2.051036 -0.715992 13 6 0 -3.138415 1.305141 1.792173 14 1 0 -2.104757 1.585929 1.574457 15 1 0 -3.688339 2.215035 2.047972 16 1 0 -3.151163 0.654768 2.668573 17 6 0 -5.245643 0.258748 0.964660 18 1 0 -5.255935 -0.487381 1.762004 19 1 0 -5.768666 1.142319 1.338745 20 1 0 -5.830256 -0.132207 0.129006 21 6 0 -4.443298 -2.245802 -1.080989 22 1 0 -3.826954 -3.086423 -1.441069 23 1 0 -4.831220 -2.531985 -0.104088 24 1 0 -5.244270 -2.128829 -1.815807 25 6 0 -2.644220 -1.669184 1.267833 26 1 0 -3.389519 -1.566564 2.061047 27 1 0 -2.766656 -2.682687 0.875322 28 6 0 -1.235267 -1.553097 1.880807 29 1 0 -1.127339 -0.586144 2.378794 30 1 0 -1.161748 -2.315417 2.666090 31 6 0 0.740530 -0.724930 0.647830 32 1 0 0.571462 0.202051 1.198870 33 6 0 -0.106263 -1.739382 0.893772 34 6 0 -0.003253 -3.105161 0.273776 35 1 0 -0.852270 -3.319547 -0.389270 36 1 0 0.905120 -3.235348 -0.314241 37 1 0 -0.012357 -3.879662 1.050172 38 6 0 1.947182 -0.699628 -0.239465 39 1 0 1.843037 0.117154 -0.966046 40 7 0 -5.801338 4.233857 0.607569 41 1 0 -4.460196 2.493763 -0.321450 42 1 0 2.033686 -1.621791 -0.819395 43 6 0 3.237039 -0.457009 0.569388 44 1 0 3.104632 0.434010 1.192011 45 1 0 3.378553 -1.301665 1.256107 46 6 0 4.470467 -0.294069 -0.283333 47 6 0 4.891363 -1.507887 -1.062786 48 1 0 5.895094 -1.422602 -1.476381 49 1 0 4.875817 -2.393378 -0.420377 50 1 0 4.208410 -1.707073 -1.895097 51 6 0 5.115725 0.882990 -0.293728 52 1 0 4.738008 1.684087 0.338401 53 6 0 6.334725 1.227081 -1.071203 54 1 0 6.212088 2.170838 -1.604084 55 1 0 6.625506 0.459217 -1.784731 56 17 0 7.757955 1.478134 0.022331 57 1 0 -6.732235 4.231311 0.205081 58 1 0 -5.920536 4.413279 1.598662 59 1 0 -5.327169 5.045256 0.227111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3766213 0.0737221 0.0682035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5068354340 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 -0.000028 0.000017 Rot= 1.000000 -0.000014 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706360 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10330661D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73569044D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189803 -0.000072166 0.000010809 2 6 0.000833405 0.000612066 0.000558343 3 6 -0.000008556 -0.000314808 -0.000296107 4 6 -0.000080674 0.000012463 -0.000267722 5 6 0.000178555 0.000016724 -0.000219904 6 6 0.000649128 -0.000127783 0.000181889 7 1 -0.000617371 -0.000328203 -0.000051226 8 1 -0.000005568 0.000000956 0.000039049 9 1 0.000028483 0.000077769 0.000212300 10 1 -0.000014306 0.000014566 -0.000036610 11 1 -0.000266693 -0.000089721 -0.000034253 12 1 -0.000106403 -0.000071725 -0.000053472 13 6 0.000741115 -0.000192172 -0.000138789 14 1 -0.000403134 -0.000112306 0.000022930 15 1 -0.000267069 0.000291912 0.000068711 16 1 -0.000075721 -0.000035986 -0.000081383 17 6 0.000229360 0.000135657 -0.000110379 18 1 -0.000056291 -0.000267261 0.000286066 19 1 -0.000089427 0.000099382 0.000007606 20 1 -0.000049652 0.000004651 -0.000105544 21 6 -0.000702266 0.000490464 -0.000332960 22 1 0.000381186 -0.000396775 -0.000143796 23 1 -0.000032653 0.000013460 -0.000017583 24 1 0.000336813 -0.000019819 0.000466218 25 6 0.000015667 -0.000037678 -0.000143539 26 1 -0.000051704 0.000032048 0.000021114 27 1 -0.000016922 -0.000080340 0.000026901 28 6 -0.000083424 0.000035896 -0.000044448 29 1 0.000005487 0.000068058 0.000008761 30 1 -0.000037799 -0.000040977 0.000024054 31 6 0.000072734 -0.000067385 -0.000054869 32 1 0.000012199 0.000080017 0.000017878 33 6 0.000014837 0.000024967 0.000040417 34 6 -0.000187117 -0.000556401 0.000086319 35 1 0.000547988 0.000047017 0.000429222 36 1 -0.000423620 -0.000031721 0.000148069 37 1 0.000018867 0.000500568 -0.000677311 38 6 -0.000056753 -0.000146161 -0.000084651 39 1 -0.000017514 -0.000083207 0.000082020 40 7 -0.000034214 -0.000791529 0.000136032 41 1 -0.000359899 0.000315509 0.000123257 42 1 0.000026242 0.000222674 0.000081966 43 6 -0.000033281 0.000038393 0.000055603 44 1 0.000008530 -0.000063143 -0.000025171 45 1 0.000018211 0.000018808 -0.000034627 46 6 -0.000027150 -0.000008349 0.000007464 47 6 0.000018171 0.000390746 0.000154996 48 1 0.000469790 0.000064645 -0.000191937 49 1 -0.000037297 -0.000466955 0.000442714 50 1 -0.000434063 -0.000078397 -0.000426450 51 6 0.000105692 0.000070996 -0.000060445 52 1 -0.000006789 0.000031810 -0.000000291 53 6 0.000013584 -0.000021815 -0.000015986 54 1 -0.000007341 -0.000000554 0.000017207 55 1 -0.000016904 0.000032553 0.000020803 56 17 0.000061585 -0.000007264 0.000005727 57 1 -0.000409433 0.000003406 -0.000279972 58 1 0.000023016 0.000059987 0.000464718 59 1 0.000396168 0.000702432 -0.000319738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833405 RMS 0.000248409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt336 Step number 1 out of a maximum of 20 Point Number: 336 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15520 NET REACTION COORDINATE UP TO THIS POINT = 52.99908 # OF POINTS ALONG THE PATH = 336 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826236 0.671995 0.584121 2 6 0 -2.880370 -0.642505 0.150387 3 6 0 -3.544194 -1.083205 -1.050368 4 6 0 -3.428447 -0.241192 -2.241399 5 6 0 -4.277973 1.041832 -1.901335 6 6 0 -3.812658 1.649254 -0.593500 7 1 0 -1.938910 -0.150745 -0.118541 8 1 0 -2.396077 0.081455 -2.399992 9 1 0 -3.819002 -0.721895 -3.139719 10 1 0 -4.145407 1.730961 -2.738854 11 1 0 -5.339006 0.777613 -1.872962 12 1 0 -2.800574 2.053020 -0.715452 13 6 0 -3.139157 1.304954 1.792264 14 1 0 -2.107242 1.586733 1.573718 15 1 0 -3.691948 2.214295 2.049207 16 1 0 -3.151928 0.653024 2.667332 17 6 0 -5.246262 0.257903 0.964579 18 1 0 -5.258364 -0.489909 1.761709 19 1 0 -5.769689 1.141389 1.338979 20 1 0 -5.830687 -0.131318 0.127557 21 6 0 -4.443266 -2.244579 -1.082124 22 1 0 -3.824511 -3.085706 -1.442398 23 1 0 -4.830827 -2.531328 -0.105325 24 1 0 -5.243870 -2.127485 -1.814823 25 6 0 -2.644753 -1.668505 1.267681 26 1 0 -3.390656 -1.565518 2.060399 27 1 0 -2.767474 -2.682340 0.875659 28 6 0 -1.236415 -1.552597 1.881694 29 1 0 -1.128499 -0.585277 2.379353 30 1 0 -1.164361 -2.314947 2.667312 31 6 0 0.741694 -0.725879 0.650255 32 1 0 0.573643 0.201348 1.201815 33 6 0 -0.106565 -1.739573 0.895407 34 6 0 -0.005974 -3.104846 0.273485 35 1 0 -0.855465 -3.317221 -0.387177 36 1 0 0.899742 -3.235191 -0.317483 37 1 0 -0.014056 -3.880515 1.046004 38 6 0 1.947495 -0.699749 -0.238066 39 1 0 1.841931 0.118246 -0.962614 40 7 0 -5.803758 4.231736 0.607436 41 1 0 -4.464414 2.493796 -0.320222 42 1 0 2.033253 -1.619904 -0.819950 43 6 0 3.239140 -0.458427 0.568663 44 1 0 3.108011 0.431274 1.193059 45 1 0 3.382075 -1.304109 1.253620 46 6 0 4.471882 -0.294156 -0.285475 47 6 0 4.893932 -1.509564 -1.061783 48 1 0 5.883312 -1.411797 -1.508561 49 1 0 4.914649 -2.386424 -0.405426 50 1 0 4.188249 -1.734193 -1.869699 51 6 0 5.116274 0.883514 -0.296084 52 1 0 4.737371 1.684261 0.335876 53 6 0 6.335602 1.229329 -1.072120 54 1 0 6.213156 2.174544 -1.602352 55 1 0 6.626730 0.463355 -1.787399 56 17 0 7.758754 1.477558 0.022386 57 1 0 -6.734066 4.232153 0.200766 58 1 0 -5.925597 4.408360 1.599907 59 1 0 -5.326945 5.045755 0.230721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3766513 0.0736952 0.0681848 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3319666187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000113 0.000007 -0.000002 Rot= 1.000000 -0.000022 -0.000004 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706928 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10344670D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73531995D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180831 0.000071879 0.000031025 2 6 -0.000590210 -0.000466951 -0.000448681 3 6 -0.000020802 0.000221798 0.000239902 4 6 0.000145583 0.000038980 0.000084618 5 6 -0.000140466 0.000004476 0.000104478 6 6 -0.000600781 0.000219179 -0.000108689 7 1 0.000450833 0.000251585 0.000052398 8 1 -0.000123170 -0.000044111 -0.000024171 9 1 0.000010448 -0.000003754 -0.000059819 10 1 -0.000005508 -0.000028908 0.000058026 11 1 0.000249912 0.000078207 0.000030120 12 1 0.000027235 0.000007386 0.000051449 13 6 -0.000694600 0.000187867 0.000103516 14 1 0.000322662 0.000121914 -0.000008394 15 1 0.000272349 -0.000331723 -0.000074729 16 1 0.000055633 0.000029010 0.000077428 17 6 -0.000142446 -0.000156324 0.000061314 18 1 0.000064778 0.000197082 -0.000215491 19 1 0.000009329 -0.000024563 -0.000000752 20 1 0.000032920 0.000003444 0.000085706 21 6 0.000691287 -0.000450897 0.000206777 22 1 -0.000348484 0.000359123 0.000131434 23 1 0.000019854 -0.000027138 0.000060024 24 1 -0.000328308 0.000032658 -0.000407511 25 6 0.000002214 0.000020670 0.000041451 26 1 0.000011257 0.000004010 0.000015524 27 1 0.000006034 0.000078407 -0.000036165 28 6 0.000096893 0.000008914 0.000054659 29 1 0.000001273 -0.000058603 -0.000014723 30 1 0.000038020 0.000049453 -0.000033134 31 6 -0.000130763 -0.000020822 0.000165004 32 1 -0.000005151 -0.000126146 -0.000035695 33 6 0.000077702 0.000070793 -0.000010654 34 6 0.000170680 0.000385833 -0.000228598 35 1 -0.000231820 -0.000050748 -0.000146394 36 1 0.000015222 0.000023221 -0.000009977 37 1 0.000048214 -0.000226782 0.000354486 38 6 0.000041626 0.000098265 0.000146164 39 1 0.000005285 0.000078571 -0.000061729 40 7 -0.000074393 0.000648410 -0.000025094 41 1 0.000365126 -0.000337212 -0.000117269 42 1 -0.000024163 -0.000210230 -0.000081907 43 6 0.000018470 -0.000036060 -0.000050391 44 1 -0.000012788 0.000054436 0.000034330 45 1 -0.000008129 -0.000043845 0.000026453 46 6 0.000015585 -0.000072158 -0.000062397 47 6 0.000061259 -0.000183072 -0.000032761 48 1 -0.000228847 0.000028499 0.000171952 49 1 0.000007246 0.000132475 -0.000135473 50 1 0.000123678 0.000048651 0.000085288 51 6 -0.000011510 0.000005008 -0.000019196 52 1 -0.000008947 0.000000581 -0.000002468 53 6 0.000032077 0.000013952 -0.000032909 54 1 0.000008170 0.000012046 -0.000009098 55 1 0.000002744 0.000011473 -0.000008949 56 17 0.000010110 -0.000028624 0.000000724 57 1 0.000411181 0.000023248 0.000259367 58 1 -0.000008363 -0.000081533 -0.000555453 59 1 -0.000364075 -0.000611299 0.000325055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694600 RMS 0.000195624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt337 Step number 1 out of a maximum of 20 Point Number: 337 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15100 NET REACTION COORDINATE UP TO THIS POINT = 53.15008 # OF POINTS ALONG THE PATH = 337 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826888 0.672716 0.583895 2 6 0 -2.880661 -0.642867 0.149535 3 6 0 -3.543772 -1.082670 -1.050384 4 6 0 -3.427881 -0.240450 -2.241334 5 6 0 -4.278075 1.041956 -1.901273 6 6 0 -3.813640 1.649503 -0.593978 7 1 0 -1.937646 -0.148775 -0.116037 8 1 0 -2.396170 0.082186 -2.400383 9 1 0 -3.818034 -0.720889 -3.139894 10 1 0 -4.146166 1.731280 -2.738370 11 1 0 -5.338153 0.777584 -1.872145 12 1 0 -2.801026 2.052502 -0.715055 13 6 0 -3.140777 1.305442 1.792444 14 1 0 -2.106887 1.585926 1.575452 15 1 0 -3.690519 2.215336 2.047896 16 1 0 -3.154336 0.654945 2.668834 17 6 0 -5.246898 0.257891 0.963725 18 1 0 -5.257407 -0.489005 1.760478 19 1 0 -5.771148 1.141052 1.338026 20 1 0 -5.830869 -0.132554 0.127290 21 6 0 -4.441741 -2.245332 -1.083149 22 1 0 -3.824783 -3.085363 -1.443397 23 1 0 -4.830476 -2.532401 -0.106681 24 1 0 -5.242243 -2.128167 -1.818496 25 6 0 -2.645073 -1.667498 1.268237 26 1 0 -3.389992 -1.562885 2.061714 27 1 0 -2.769687 -2.681013 0.876665 28 6 0 -1.235859 -1.552965 1.881304 29 1 0 -1.127520 -0.586500 2.380370 30 1 0 -1.163169 -2.316159 2.665876 31 6 0 0.741920 -0.724641 0.651828 32 1 0 0.574068 0.200655 1.205801 33 6 0 -0.106668 -1.738252 0.894115 34 6 0 -0.004778 -3.102812 0.271991 35 1 0 -0.873382 -3.332454 -0.357327 36 1 0 0.881803 -3.220812 -0.348599 37 1 0 0.026679 -3.875290 1.048194 38 6 0 1.947661 -0.697591 -0.236747 39 1 0 1.843205 0.122447 -0.959565 40 7 0 -5.806352 4.230840 0.609219 41 1 0 -4.462888 2.493705 -0.321115 42 1 0 2.031357 -1.617499 -0.820523 43 6 0 3.240148 -0.460122 0.569619 44 1 0 3.110684 0.428426 1.196317 45 1 0 3.382413 -1.307827 1.252408 46 6 0 4.472390 -0.295466 -0.285411 47 6 0 4.896090 -1.511441 -1.059494 48 1 0 5.878953 -1.405685 -1.517183 49 1 0 4.932991 -2.384262 -0.398616 50 1 0 4.183608 -1.746932 -1.858195 51 6 0 5.115708 0.883043 -0.297728 52 1 0 4.735625 1.684055 0.333310 53 6 0 6.335313 1.230196 -1.073211 54 1 0 6.213116 2.176689 -1.601319 55 1 0 6.626801 0.466085 -1.790202 56 17 0 7.758528 1.476218 0.021977 57 1 0 -6.735454 4.229756 0.202476 58 1 0 -5.929812 4.408222 1.600030 59 1 0 -5.330071 5.043115 0.232744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3767579 0.0736855 0.0681804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3359377633 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000057 0.000032 0.000085 Rot= 1.000000 -0.000018 -0.000009 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706918 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10446112D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73604069D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188429 -0.000025019 -0.000070238 2 6 0.000608968 0.000497411 0.000490396 3 6 0.000033014 -0.000225509 -0.000308192 4 6 -0.000241846 0.000020636 0.000070521 5 6 0.000184447 0.000013031 0.000016940 6 6 0.000660874 -0.000380908 -0.000007212 7 1 -0.000481706 -0.000253600 -0.000064296 8 1 0.000222637 0.000079624 0.000026291 9 1 -0.000053958 -0.000066512 -0.000058436 10 1 0.000013193 0.000064443 -0.000105940 11 1 -0.000306709 -0.000097916 -0.000046925 12 1 0.000001456 0.000011015 -0.000036477 13 6 0.000828711 -0.000292795 -0.000060075 14 1 -0.000400092 -0.000106525 0.000029371 15 1 -0.000336793 0.000377605 0.000089720 16 1 -0.000056912 0.000008604 -0.000108233 17 6 0.000008995 0.000234433 -0.000071488 18 1 -0.000049389 -0.000211962 0.000242271 19 1 0.000050381 -0.000062253 -0.000035320 20 1 -0.000023643 -0.000011689 -0.000070619 21 6 -0.000744083 0.000535342 -0.000217401 22 1 0.000402514 -0.000411428 -0.000150654 23 1 0.000005475 0.000034902 -0.000094723 24 1 0.000353536 -0.000020158 0.000477510 25 6 -0.000014015 0.000008494 -0.000005270 26 1 0.000017784 -0.000012094 -0.000032116 27 1 -0.000008517 -0.000090518 0.000042652 28 6 -0.000090453 0.000010618 -0.000028838 29 1 -0.000000924 0.000005068 -0.000001447 30 1 -0.000021569 -0.000043131 0.000008290 31 6 0.000200818 0.000069093 -0.000179533 32 1 0.000005507 0.000166710 0.000049177 33 6 -0.000148023 -0.000088843 0.000038796 34 6 -0.000191987 -0.000045676 0.000344508 35 1 -0.000120135 -0.000003941 -0.000086932 36 1 0.000337287 -0.000027128 -0.000233777 37 1 -0.000016185 -0.000042034 -0.000008369 38 6 -0.000050096 -0.000087459 -0.000141950 39 1 -0.000004984 -0.000080714 0.000052504 40 7 0.000044919 -0.000640747 -0.000055036 41 1 -0.000436043 0.000422662 0.000147620 42 1 0.000030344 0.000229190 0.000095031 43 6 0.000056581 -0.000003437 0.000034120 44 1 0.000005311 -0.000041000 -0.000031940 45 1 0.000000444 0.000044676 -0.000013748 46 6 0.000043955 0.000102636 0.000031665 47 6 -0.000067236 -0.000022513 0.000063243 48 1 0.000116920 -0.000095821 -0.000072414 49 1 -0.000052515 0.000083152 -0.000094908 50 1 0.000127973 0.000034070 0.000083414 51 6 -0.000085807 -0.000078609 0.000002182 52 1 0.000012768 -0.000037211 -0.000003911 53 6 -0.000064888 0.000071786 0.000027788 54 1 -0.000014502 -0.000030782 0.000012098 55 1 -0.000001607 -0.000059375 -0.000024148 56 17 -0.000029860 -0.000050781 -0.000013728 57 1 -0.000376806 0.000001612 -0.000252845 58 1 -0.000014072 0.000059499 0.000580142 59 1 0.000318973 0.000561771 -0.000269110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828711 RMS 0.000210255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt338 Step number 1 out of a maximum of 20 Point Number: 338 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15518 NET REACTION COORDINATE UP TO THIS POINT = 53.30527 # OF POINTS ALONG THE PATH = 338 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827682 0.672796 0.583778 2 6 0 -2.880451 -0.641234 0.151015 3 6 0 -3.542992 -1.082318 -1.050289 4 6 0 -3.426858 -0.240051 -2.240978 5 6 0 -4.277643 1.042262 -1.901710 6 6 0 -3.813692 1.649776 -0.593862 7 1 0 -1.939231 -0.148522 -0.117115 8 1 0 -2.394217 0.083692 -2.398026 9 1 0 -3.815614 -0.721313 -3.140271 10 1 0 -4.144550 1.731567 -2.739248 11 1 0 -5.338621 0.777227 -1.874602 12 1 0 -2.801644 2.054461 -0.714643 13 6 0 -3.141510 1.305967 1.792588 14 1 0 -2.109386 1.587673 1.574742 15 1 0 -3.694769 2.215524 2.049033 16 1 0 -3.154908 0.654121 2.667619 17 6 0 -5.247921 0.257946 0.963141 18 1 0 -5.259935 -0.490130 1.759895 19 1 0 -5.771628 1.140943 1.337600 20 1 0 -5.831604 -0.131307 0.125677 21 6 0 -4.441425 -2.244129 -1.083104 22 1 0 -3.822201 -3.084664 -1.444398 23 1 0 -4.828890 -2.531979 -0.106804 24 1 0 -5.242075 -2.126623 -1.815492 25 6 0 -2.645085 -1.666524 1.269045 26 1 0 -3.388655 -1.560302 2.063394 27 1 0 -2.772429 -2.680370 0.878804 28 6 0 -1.235288 -1.554194 1.880822 29 1 0 -1.125984 -0.589032 2.381938 30 1 0 -1.162626 -2.319275 2.663569 31 6 0 0.741653 -0.723957 0.649391 32 1 0 0.573200 0.202338 1.202602 33 6 0 -0.106437 -1.738336 0.892860 34 6 0 -0.002382 -3.104036 0.273316 35 1 0 -0.887678 -3.349532 -0.328146 36 1 0 0.867757 -3.211361 -0.375056 37 1 0 0.064401 -3.873007 1.052233 38 6 0 1.948214 -0.696205 -0.238041 39 1 0 1.844877 0.125165 -0.959219 40 7 0 -5.808302 4.229650 0.609672 41 1 0 -4.466384 2.493937 -0.320854 42 1 0 2.033486 -1.614387 -0.823229 43 6 0 3.240150 -0.460453 0.570011 44 1 0 3.110808 0.427732 1.197159 45 1 0 3.381101 -1.308660 1.252385 46 6 0 4.472897 -0.295839 -0.284052 47 6 0 4.897548 -1.510998 -1.059157 48 1 0 5.890632 -1.415131 -1.496206 49 1 0 4.910266 -2.388889 -0.406090 50 1 0 4.199956 -1.731559 -1.873662 51 6 0 5.115095 0.882867 -0.296428 52 1 0 4.735016 1.683535 0.334804 53 6 0 6.334044 1.229420 -1.072953 54 1 0 6.211677 2.175473 -1.601682 55 1 0 6.624197 0.464221 -1.789757 56 17 0 7.758049 1.475238 0.021205 57 1 0 -6.737079 4.230414 0.199616 58 1 0 -5.934098 4.404941 1.602060 59 1 0 -5.330186 5.044060 0.235859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3768529 0.0736845 0.0681811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2808810684 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000000 0.000016 0.000023 Rot= 1.000000 -0.000024 -0.000002 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706621 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10607352D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73608545D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161315 0.000021884 0.000132941 2 6 -0.000538427 -0.000407084 -0.000389186 3 6 -0.000011866 0.000197412 0.000327447 4 6 0.000362980 0.000007512 -0.000193722 5 6 -0.000182171 -0.000003644 -0.000196479 6 6 -0.000585023 0.000499385 0.000100717 7 1 0.000423007 0.000210749 0.000053373 8 1 -0.000339612 -0.000123297 -0.000027975 9 1 0.000077736 0.000132389 0.000168544 10 1 -0.000042174 -0.000103786 0.000147765 11 1 0.000318732 0.000116886 0.000057836 12 1 -0.000080892 -0.000041666 0.000016817 13 6 -0.000820657 0.000339085 0.000012988 14 1 0.000294316 0.000126989 -0.000002262 15 1 0.000379385 -0.000490974 -0.000115287 16 1 0.000058284 0.000005019 0.000114256 17 6 0.000059655 -0.000226374 0.000022515 18 1 0.000049069 0.000148161 -0.000166338 19 1 -0.000082159 0.000097437 0.000039576 20 1 0.000022079 0.000005078 0.000061547 21 6 0.000823960 -0.000520412 0.000150928 22 1 -0.000405911 0.000434067 0.000152182 23 1 -0.000024212 -0.000056362 0.000171236 24 1 -0.000384943 0.000036249 -0.000486399 25 6 0.000007482 0.000010511 0.000034030 26 1 -0.000042884 0.000009808 0.000041283 27 1 0.000011611 0.000078164 -0.000029578 28 6 0.000057247 -0.000063526 -0.000030123 29 1 0.000013743 0.000093646 0.000026874 30 1 -0.000006420 -0.000011718 0.000044110 31 6 -0.000181924 -0.000013947 0.000101570 32 1 -0.000008081 -0.000168313 -0.000094546 33 6 0.000184784 0.000091899 -0.000125018 34 6 0.000174423 -0.000491406 -0.000350887 35 1 0.000586326 0.000107351 0.000337034 36 1 -0.000643580 0.000026573 0.000531218 37 1 -0.000067593 0.000373110 -0.000488789 38 6 0.000019940 0.000153185 0.000059759 39 1 -0.000000357 0.000012799 -0.000017367 40 7 -0.000135802 0.000553183 0.000185582 41 1 0.000442667 -0.000419688 -0.000147395 42 1 -0.000021045 -0.000144631 -0.000074658 43 6 -0.000040336 -0.000024792 0.000040126 44 1 -0.000003955 -0.000012780 -0.000017346 45 1 0.000003289 0.000015227 -0.000029169 46 6 -0.000058443 -0.000113131 0.000039481 47 6 0.000147861 0.000346036 0.000093583 48 1 0.000264655 0.000118095 -0.000050137 49 1 -0.000028692 -0.000443023 0.000410287 50 1 -0.000442917 -0.000062265 -0.000431289 51 6 0.000132131 0.000102963 -0.000028389 52 1 -0.000001837 0.000057968 0.000010753 53 6 0.000010744 -0.000093076 -0.000044577 54 1 0.000006625 0.000008166 -0.000004904 55 1 -0.000013571 0.000099851 0.000081866 56 17 -0.000003009 -0.000023563 -0.000040931 57 1 0.000384460 0.000028241 0.000225933 58 1 0.000037412 -0.000100297 -0.000697996 59 1 -0.000317425 -0.000505323 0.000286594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823960 RMS 0.000244119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt339 Step number 1 out of a maximum of 20 Point Number: 339 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15589 NET REACTION COORDINATE UP TO THIS POINT = 53.46116 # OF POINTS ALONG THE PATH = 339 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827725 0.673125 0.584159 2 6 0 -2.880498 -0.641743 0.150597 3 6 0 -3.542615 -1.081609 -1.049906 4 6 0 -3.425901 -0.239437 -2.240956 5 6 0 -4.277307 1.042469 -1.901745 6 6 0 -3.814464 1.650475 -0.593527 7 1 0 -1.937617 -0.147679 -0.114857 8 1 0 -2.394377 0.083485 -2.399289 9 1 0 -3.815269 -0.719933 -3.139504 10 1 0 -4.145355 1.731770 -2.738647 11 1 0 -5.337162 0.777512 -1.873263 12 1 0 -2.802413 2.054594 -0.714179 13 6 0 -3.142344 1.306239 1.792768 14 1 0 -2.108924 1.587587 1.575867 15 1 0 -3.692905 2.215455 2.048408 16 1 0 -3.155246 0.655507 2.668948 17 6 0 -5.247468 0.257389 0.963404 18 1 0 -5.258353 -0.489957 1.760031 19 1 0 -5.772303 1.140282 1.337707 20 1 0 -5.830916 -0.132815 0.126439 21 6 0 -4.440721 -2.244134 -1.083564 22 1 0 -3.823677 -3.083732 -1.444848 23 1 0 -4.829609 -2.532086 -0.107278 24 1 0 -5.241233 -2.126231 -1.818789 25 6 0 -2.644943 -1.666283 1.269447 26 1 0 -3.388678 -1.560313 2.063852 27 1 0 -2.771407 -2.680013 0.879021 28 6 0 -1.234840 -1.552721 1.880689 29 1 0 -1.125390 -0.585826 2.379249 30 1 0 -1.162237 -2.315831 2.665645 31 6 0 0.740690 -0.724065 0.646674 32 1 0 0.570362 0.203081 1.197107 33 6 0 -0.105915 -1.738866 0.892727 34 6 0 -0.000904 -3.105423 0.275227 35 1 0 -0.878996 -3.347461 -0.334888 36 1 0 0.874281 -3.215447 -0.362352 37 1 0 0.054988 -3.874095 1.052770 38 6 0 1.947933 -0.696245 -0.239996 39 1 0 1.844823 0.124698 -0.961629 40 7 0 -5.810280 4.228644 0.610820 41 1 0 -4.465072 2.493962 -0.321053 42 1 0 2.034226 -1.614856 -0.825006 43 6 0 3.238714 -0.459263 0.569567 44 1 0 3.108143 0.429383 1.195580 45 1 0 3.379090 -1.306783 1.252667 46 6 0 4.472563 -0.295652 -0.282815 47 6 0 4.896027 -1.510764 -1.059558 48 1 0 5.905761 -1.429833 -1.462595 49 1 0 4.868532 -2.397643 -0.416594 50 1 0 4.219146 -1.705489 -1.900050 51 6 0 5.115911 0.882677 -0.295419 52 1 0 4.736579 1.684609 0.334940 53 6 0 6.334843 1.227119 -1.072659 54 1 0 6.212577 2.171803 -1.603927 55 1 0 6.624866 0.460322 -1.787322 56 17 0 7.758695 1.475414 0.020903 57 1 0 -6.739474 4.227197 0.203734 58 1 0 -5.933710 4.405525 1.601807 59 1 0 -5.334556 5.041805 0.234640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3769035 0.0736809 0.0681796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3145069218 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 0.000005 -0.000007 Rot= 1.000000 -0.000020 0.000003 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706881 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10511448D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73535306D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089433 0.000055658 -0.000128570 2 6 0.000525906 0.000401979 0.000357683 3 6 -0.000001704 -0.000220389 -0.000335730 4 6 -0.000351918 0.000065790 0.000289300 5 6 0.000275446 0.000033916 0.000333820 6 6 0.000427020 -0.000519593 -0.000209803 7 1 -0.000406170 -0.000182267 -0.000041286 8 1 0.000335633 0.000129196 0.000023294 9 1 -0.000099929 -0.000161537 -0.000204877 10 1 0.000046854 0.000136582 -0.000172716 11 1 -0.000362479 -0.000141851 -0.000063558 12 1 0.000093994 0.000025359 0.000013429 13 6 0.000750625 -0.000360114 0.000015261 14 1 -0.000252751 -0.000059571 0.000003695 15 1 -0.000367165 0.000436082 0.000109863 16 1 -0.000059045 0.000003020 -0.000074945 17 6 -0.000126402 0.000212763 -0.000015331 18 1 -0.000009367 -0.000113710 0.000131711 19 1 0.000063534 -0.000099107 -0.000041065 20 1 -0.000020056 -0.000016725 -0.000043145 21 6 -0.000736634 0.000491015 -0.000144324 22 1 0.000371095 -0.000399453 -0.000130189 23 1 0.000049949 0.000053070 -0.000177788 24 1 0.000353979 -0.000021914 0.000467453 25 6 0.000006384 0.000022522 -0.000053198 26 1 0.000028351 0.000002169 -0.000031267 27 1 -0.000011730 -0.000062470 -0.000003393 28 6 0.000055199 0.000056267 0.000033473 29 1 -0.000021223 -0.000146672 -0.000045652 30 1 0.000025992 0.000075809 -0.000081290 31 6 -0.000029162 -0.000050418 -0.000057599 32 1 0.000008416 0.000052450 0.000066407 33 6 -0.000062614 0.000010206 0.000066017 34 6 -0.000004720 0.000502019 0.000205463 35 1 -0.000381376 -0.000075505 -0.000309196 36 1 0.000458935 -0.000086632 -0.000357635 37 1 -0.000009509 -0.000307410 0.000447330 38 6 -0.000014602 -0.000072511 -0.000023989 39 1 -0.000005526 0.000022736 -0.000029901 40 7 0.000044828 -0.000390008 -0.000212798 41 1 -0.000362748 0.000335332 0.000134037 42 1 0.000009089 -0.000001403 0.000033208 43 6 -0.000037029 0.000032088 -0.000055687 44 1 -0.000005865 0.000061785 0.000033259 45 1 -0.000002540 -0.000042120 0.000050442 46 6 0.000047635 0.000074317 -0.000016470 47 6 -0.000122243 -0.000323381 -0.000075319 48 1 -0.000325781 -0.000028929 0.000076845 49 1 0.000075415 0.000379767 -0.000338882 50 1 0.000306324 0.000019521 0.000347362 51 6 -0.000095236 -0.000054834 0.000080577 52 1 0.000009355 -0.000066223 -0.000032563 53 6 0.000003975 0.000023695 0.000055043 54 1 0.000003053 -0.000001919 0.000004363 55 1 0.000015967 -0.000092664 -0.000082590 56 17 0.000056368 0.000008287 -0.000004775 57 1 -0.000219396 -0.000002018 -0.000129276 58 1 -0.000049817 0.000047270 0.000503224 59 1 0.000194848 0.000330681 -0.000157749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750625 RMS 0.000212628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt340 Step number 1 out of a maximum of 20 Point Number: 340 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15395 NET REACTION COORDINATE UP TO THIS POINT = 53.61511 # OF POINTS ALONG THE PATH = 340 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827564 0.672794 0.584012 2 6 0 -2.879789 -0.640499 0.150376 3 6 0 -3.542194 -1.081665 -1.050949 4 6 0 -3.426555 -0.238860 -2.241131 5 6 0 -4.277752 1.042900 -1.901066 6 6 0 -3.814055 1.649924 -0.593391 7 1 0 -1.938887 -0.146877 -0.117388 8 1 0 -2.394013 0.085554 -2.398071 9 1 0 -3.815160 -0.719978 -3.140698 10 1 0 -4.144813 1.732773 -2.738344 11 1 0 -5.338763 0.777182 -1.874297 12 1 0 -2.801935 2.054790 -0.713766 13 6 0 -3.142110 1.305931 1.793220 14 1 0 -2.110201 1.589374 1.575574 15 1 0 -3.696613 2.214696 2.050159 16 1 0 -3.154769 0.653526 2.668007 17 6 0 -5.247708 0.257171 0.963045 18 1 0 -5.258894 -0.490249 1.760185 19 1 0 -5.772388 1.139969 1.336863 20 1 0 -5.830776 -0.133417 0.125786 21 6 0 -4.439963 -2.243894 -1.083633 22 1 0 -3.820479 -3.084285 -1.444740 23 1 0 -4.826972 -2.531822 -0.107264 24 1 0 -5.240716 -2.126738 -1.815904 25 6 0 -2.643469 -1.666747 1.267239 26 1 0 -3.388340 -1.563458 2.060824 27 1 0 -2.767425 -2.680270 0.874896 28 6 0 -1.234499 -1.551748 1.880069 29 1 0 -1.126410 -0.585211 2.378484 30 1 0 -1.161378 -2.314295 2.664983 31 6 0 0.740857 -0.723130 0.647230 32 1 0 0.571177 0.204211 1.197699 33 6 0 -0.105311 -1.737811 0.893414 34 6 0 -0.000193 -3.104356 0.275902 35 1 0 -0.859582 -3.331141 -0.367638 36 1 0 0.896153 -3.228368 -0.330846 37 1 0 0.015023 -3.875433 1.054330 38 6 0 1.947925 -0.697800 -0.239379 39 1 0 1.844429 0.119438 -0.965494 40 7 0 -5.813117 4.226996 0.612294 41 1 0 -4.466767 2.493658 -0.320043 42 1 0 2.035088 -1.619471 -0.819622 43 6 0 3.237507 -0.456011 0.570126 44 1 0 3.105788 0.435461 1.192359 45 1 0 3.377959 -1.300651 1.257202 46 6 0 4.471478 -0.294924 -0.282373 47 6 0 4.892302 -1.510416 -1.059728 48 1 0 5.901408 -1.430670 -1.462597 49 1 0 4.864072 -2.397268 -0.418795 50 1 0 4.216334 -1.703421 -1.899933 51 6 0 5.116877 0.882113 -0.294910 52 1 0 4.738890 1.684447 0.335387 53 6 0 6.336124 1.224424 -1.072785 54 1 0 6.214302 2.167964 -1.606223 55 1 0 6.625724 0.455594 -1.785959 56 17 0 7.759982 1.474878 0.020263 57 1 0 -6.742695 4.224872 0.204732 58 1 0 -5.937196 4.402059 1.604756 59 1 0 -5.338316 5.042577 0.237370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3771002 0.0736744 0.0681798 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.4241797063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000088 -0.000035 0.000005 Rot= 1.000000 -0.000027 0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707184 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10358964D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73464505D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082947 -0.000042277 0.000131789 2 6 -0.000507543 -0.000407334 -0.000358546 3 6 0.000029035 0.000271785 0.000366203 4 6 0.000409487 -0.000037174 -0.000343616 5 6 -0.000350726 -0.000036758 -0.000456287 6 6 -0.000369225 0.000548152 0.000275025 7 1 0.000399803 0.000172938 0.000026138 8 1 -0.000391954 -0.000155147 -0.000026460 9 1 0.000099363 0.000185844 0.000215793 10 1 -0.000073789 -0.000169832 0.000203347 11 1 0.000429804 0.000179719 0.000071408 12 1 -0.000139402 -0.000033664 -0.000020811 13 6 -0.000745051 0.000390808 0.000041336 14 1 0.000172391 0.000071438 0.000024538 15 1 0.000409208 -0.000533554 -0.000120087 16 1 0.000065364 0.000047581 0.000035853 17 6 0.000089574 -0.000170622 0.000007640 18 1 0.000006981 0.000065057 -0.000076347 19 1 -0.000044316 0.000054226 0.000010402 20 1 0.000019095 0.000025460 0.000055159 21 6 0.000842528 -0.000525018 0.000110550 22 1 -0.000394185 0.000429953 0.000133153 23 1 -0.000059360 -0.000066253 0.000216964 24 1 -0.000407961 0.000024421 -0.000501824 25 6 0.000000191 -0.000029157 0.000049279 26 1 -0.000026701 -0.000007093 0.000025149 27 1 0.000018977 0.000056834 0.000010793 28 6 -0.000093852 -0.000036547 -0.000040447 29 1 0.000023070 0.000176693 0.000057554 30 1 -0.000034999 -0.000108651 0.000096088 31 6 0.000155757 0.000088270 -0.000084301 32 1 0.000007520 0.000020739 -0.000028171 33 6 -0.000006566 -0.000083584 -0.000033556 34 6 0.000021607 -0.000276025 0.000029003 35 1 0.000000939 0.000033018 0.000084320 36 1 -0.000106503 0.000076799 0.000102569 37 1 0.000003372 0.000080671 -0.000176886 38 6 -0.000000922 -0.000002821 -0.000057944 39 1 -0.000006283 -0.000068670 0.000069207 40 7 -0.000023762 0.000389578 0.000236264 41 1 0.000357624 -0.000306436 -0.000125635 42 1 0.000000986 0.000106426 0.000025764 43 6 0.000037164 0.000057383 0.000068551 44 1 0.000009847 -0.000094499 -0.000056760 45 1 0.000010074 0.000069623 -0.000058946 46 6 -0.000040972 -0.000014315 0.000049008 47 6 0.000046431 0.000230147 0.000036074 48 1 0.000158753 0.000012510 -0.000094305 49 1 -0.000000779 -0.000189268 0.000207073 50 1 -0.000189168 -0.000039717 -0.000156463 51 6 0.000079642 -0.000025373 -0.000056766 52 1 -0.000004723 0.000058039 0.000031638 53 6 0.000016975 -0.000100931 -0.000050758 54 1 -0.000003231 -0.000010789 0.000003290 55 1 -0.000014394 0.000089161 0.000075480 56 17 0.000033301 -0.000019406 -0.000019642 57 1 0.000188060 0.000032697 0.000089741 58 1 0.000050249 -0.000080735 -0.000534589 59 1 -0.000239750 -0.000374323 0.000207006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842528 RMS 0.000205018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt341 Step number 1 out of a maximum of 20 Point Number: 341 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15281 NET REACTION COORDINATE UP TO THIS POINT = 53.76792 # OF POINTS ALONG THE PATH = 341 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828605 0.672847 0.584303 2 6 0 -2.879917 -0.641251 0.149731 3 6 0 -3.541583 -1.080489 -1.051043 4 6 0 -3.425423 -0.237634 -2.241801 5 6 0 -4.277640 1.043652 -1.901841 6 6 0 -3.815449 1.651140 -0.592650 7 1 0 -1.937330 -0.146191 -0.115121 8 1 0 -2.394240 0.085760 -2.400170 9 1 0 -3.814752 -0.717581 -3.140475 10 1 0 -4.146239 1.733532 -2.738128 11 1 0 -5.337100 0.778304 -1.873320 12 1 0 -2.803739 2.055966 -0.712917 13 6 0 -3.144462 1.305780 1.793857 14 1 0 -2.111572 1.588786 1.577413 15 1 0 -3.696153 2.213739 2.050426 16 1 0 -3.156609 0.654164 2.669268 17 6 0 -5.248302 0.255705 0.962621 18 1 0 -5.259403 -0.492143 1.759028 19 1 0 -5.773932 1.138108 1.336789 20 1 0 -5.831153 -0.134281 0.125116 21 6 0 -4.438458 -2.244142 -1.085433 22 1 0 -3.820465 -3.083042 -1.446412 23 1 0 -4.827630 -2.532616 -0.109275 24 1 0 -5.238878 -2.127219 -1.821131 25 6 0 -2.643817 -1.666983 1.267366 26 1 0 -3.390043 -1.565145 2.059996 27 1 0 -2.764973 -2.680510 0.874559 28 6 0 -1.235519 -1.549699 1.881519 29 1 0 -1.127897 -0.581220 2.377506 30 1 0 -1.163317 -2.310801 2.668518 31 6 0 0.741849 -0.723696 0.648129 32 1 0 0.572625 0.204702 1.197452 33 6 0 -0.105354 -1.737918 0.895545 34 6 0 -0.002892 -3.104674 0.276960 35 1 0 -0.851740 -3.318602 -0.385931 36 1 0 0.905297 -3.235893 -0.311027 37 1 0 -0.013165 -3.878707 1.052602 38 6 0 1.948337 -0.698396 -0.238928 39 1 0 1.843237 0.118555 -0.964616 40 7 0 -5.815082 4.225588 0.613527 41 1 0 -4.466696 2.494121 -0.319841 42 1 0 2.035216 -1.619330 -0.819391 43 6 0 3.238663 -0.455583 0.569287 44 1 0 3.106828 0.435827 1.191007 45 1 0 3.380207 -1.299505 1.256679 46 6 0 4.472129 -0.294456 -0.283881 47 6 0 4.892419 -1.510965 -1.059434 48 1 0 5.888186 -1.420558 -1.491996 49 1 0 4.896094 -2.390476 -0.407308 50 1 0 4.196133 -1.725129 -1.877649 51 6 0 5.118203 0.882223 -0.296319 52 1 0 4.740730 1.684842 0.334327 53 6 0 6.337798 1.224484 -1.073598 54 1 0 6.216277 2.168155 -1.606833 55 1 0 6.628100 0.456155 -1.786592 56 17 0 7.761169 1.474540 0.020067 57 1 0 -6.744300 4.223818 0.205770 58 1 0 -5.939114 4.400291 1.604979 59 1 0 -5.340362 5.040184 0.239063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3770732 0.0736493 0.0681633 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2672645877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000082 0.000008 0.000003 Rot= 1.000000 -0.000017 -0.000001 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706977 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10354056D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73581273D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074633 0.000044696 -0.000097982 2 6 0.000509483 0.000469253 0.000398394 3 6 -0.000075160 -0.000345045 -0.000501753 4 6 -0.000493910 0.000117814 0.000456022 5 6 0.000470752 0.000076944 0.000632640 6 6 0.000310632 -0.000596097 -0.000402390 7 1 -0.000427708 -0.000172039 -0.000020322 8 1 0.000440939 0.000183869 0.000021257 9 1 -0.000126907 -0.000235874 -0.000273611 10 1 0.000089205 0.000212755 -0.000244389 11 1 -0.000535392 -0.000222499 -0.000085913 12 1 0.000154811 0.000034706 0.000037870 13 6 0.000756926 -0.000549393 -0.000097058 14 1 -0.000146083 -0.000035210 -0.000007252 15 1 -0.000471684 0.000570084 0.000115712 16 1 -0.000062683 -0.000050592 -0.000028561 17 6 -0.000102089 0.000135351 -0.000015639 18 1 0.000021161 -0.000022369 0.000039135 19 1 0.000053718 -0.000067487 -0.000001349 20 1 0.000002938 -0.000037814 -0.000040976 21 6 -0.000862230 0.000582125 -0.000129507 22 1 0.000418915 -0.000435798 -0.000132150 23 1 0.000090732 0.000071247 -0.000244240 24 1 0.000429168 -0.000003155 0.000535479 25 6 -0.000009043 0.000048726 -0.000048288 26 1 0.000026742 0.000008784 -0.000032651 27 1 -0.000036545 -0.000062197 -0.000005627 28 6 0.000102972 0.000091976 0.000048242 29 1 -0.000026793 -0.000195999 -0.000062142 30 1 0.000033194 0.000118545 -0.000102416 31 6 -0.000308114 -0.000110924 0.000284198 32 1 -0.000016793 -0.000158863 -0.000033733 33 6 0.000108103 0.000186762 0.000026196 34 6 -0.000108667 -0.000057358 -0.000194779 35 1 0.000398285 0.000027954 0.000266263 36 1 -0.000360947 -0.000007651 0.000143787 37 1 0.000062944 0.000202486 -0.000212617 38 6 0.000024971 0.000038575 0.000142067 39 1 0.000030773 0.000099303 -0.000097420 40 7 -0.000162617 -0.000348815 -0.000240767 41 1 -0.000350365 0.000287897 0.000123442 42 1 -0.000018087 -0.000223111 -0.000100526 43 6 -0.000027676 -0.000032738 -0.000051822 44 1 0.000012148 0.000081937 0.000058097 45 1 -0.000013105 -0.000057759 0.000024320 46 6 0.000054227 0.000003654 -0.000076078 47 6 -0.000036125 0.000049894 0.000087382 48 1 0.000134799 0.000054091 -0.000005737 49 1 0.000012014 -0.000125891 0.000098311 50 1 -0.000111094 -0.000015238 -0.000140351 51 6 0.000012399 0.000083895 -0.000001991 52 1 0.000011881 -0.000066645 -0.000057623 53 6 0.000016183 0.000054506 0.000019590 54 1 -0.000000183 0.000011784 0.000008242 55 1 -0.000003211 -0.000035163 -0.000034916 56 17 0.000042870 -0.000013137 0.000010918 57 1 -0.000000637 -0.000010227 0.000006365 58 1 -0.000057781 0.000041217 0.000362333 59 1 0.000192381 0.000304259 -0.000123687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862230 RMS 0.000227920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt342 Step number 1 out of a maximum of 20 Point Number: 342 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15564 NET REACTION COORDINATE UP TO THIS POINT = 53.92356 # OF POINTS ALONG THE PATH = 342 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828323 0.672347 0.583660 2 6 0 -2.880345 -0.640084 0.149922 3 6 0 -3.541676 -1.080776 -1.052249 4 6 0 -3.425948 -0.236940 -2.241636 5 6 0 -4.278268 1.043895 -1.900943 6 6 0 -3.815380 1.650468 -0.593065 7 1 0 -1.939061 -0.146079 -0.116665 8 1 0 -2.393612 0.088587 -2.397879 9 1 0 -3.813609 -0.717680 -3.141913 10 1 0 -4.145602 1.734353 -2.737788 11 1 0 -5.339122 0.777389 -1.874616 12 1 0 -2.803565 2.056376 -0.712880 13 6 0 -3.143706 1.305101 1.793197 14 1 0 -2.111482 1.589136 1.576540 15 1 0 -3.698691 2.213624 2.050007 16 1 0 -3.156503 0.652516 2.667856 17 6 0 -5.248091 0.255639 0.962162 18 1 0 -5.258767 -0.492070 1.758678 19 1 0 -5.773388 1.137791 1.336590 20 1 0 -5.830622 -0.134996 0.124640 21 6 0 -4.438671 -2.243406 -1.086266 22 1 0 -3.818316 -3.083037 -1.447163 23 1 0 -4.826338 -2.532108 -0.110430 24 1 0 -5.238667 -2.126441 -1.819611 25 6 0 -2.644519 -1.666046 1.267296 26 1 0 -3.390486 -1.563503 2.059856 27 1 0 -2.767146 -2.679796 0.875073 28 6 0 -1.236271 -1.549853 1.881759 29 1 0 -1.129068 -0.582833 2.379568 30 1 0 -1.164024 -2.311902 2.667386 31 6 0 0.741913 -0.722898 0.651664 32 1 0 0.573373 0.203689 1.203279 33 6 0 -0.106190 -1.736472 0.896093 34 6 0 -0.004251 -3.101874 0.275506 35 1 0 -0.860376 -3.321791 -0.372959 36 1 0 0.893923 -3.226942 -0.326419 37 1 0 0.003700 -3.875741 1.049692 38 6 0 1.948017 -0.697661 -0.236876 39 1 0 1.843681 0.120330 -0.962096 40 7 0 -5.817141 4.224115 0.614137 41 1 0 -4.468647 2.493371 -0.319302 42 1 0 2.031864 -1.619039 -0.818379 43 6 0 3.240495 -0.457800 0.569092 44 1 0 3.111071 0.432525 1.193299 45 1 0 3.382456 -1.303544 1.254289 46 6 0 4.473361 -0.295494 -0.285638 47 6 0 4.895807 -1.513009 -1.057977 48 1 0 5.878129 -1.409121 -1.519266 49 1 0 4.934109 -2.384499 -0.394338 50 1 0 4.180588 -1.750752 -1.854388 51 6 0 5.118059 0.882111 -0.298731 52 1 0 4.738779 1.684107 0.331304 53 6 0 6.338024 1.226692 -1.074481 54 1 0 6.216642 2.172047 -1.604722 55 1 0 6.628856 0.460584 -1.789667 56 17 0 7.761248 1.473797 0.020241 57 1 0 -6.745335 4.222784 0.204272 58 1 0 -5.943975 4.397155 1.606307 59 1 0 -5.341292 5.040283 0.242320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3772267 0.0736339 0.0681554 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3207934467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000006 0.000002 0.000038 Rot= 1.000000 -0.000022 -0.000008 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706891 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10353429D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73527165D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074758 0.000028999 0.000047643 2 6 -0.000300503 -0.000347827 -0.000337621 3 6 0.000087783 0.000281328 0.000449001 4 6 0.000443469 -0.000050445 -0.000421171 5 6 -0.000403789 -0.000050828 -0.000588068 6 6 -0.000221231 0.000458881 0.000368082 7 1 0.000288407 0.000112872 0.000010370 8 1 -0.000407479 -0.000175226 -0.000005511 9 1 0.000104112 0.000212492 0.000265650 10 1 -0.000084107 -0.000177434 0.000193845 11 1 0.000447721 0.000180524 0.000068977 12 1 -0.000151162 -0.000065164 -0.000025456 13 6 -0.000554717 0.000542453 0.000153910 14 1 0.000010250 0.000028924 0.000016093 15 1 0.000421004 -0.000535841 -0.000095479 16 1 0.000040449 0.000056022 0.000031773 17 6 0.000025562 -0.000064115 -0.000035442 18 1 -0.000010223 -0.000052954 0.000045968 19 1 -0.000066898 0.000060384 -0.000011518 20 1 -0.000023990 0.000030962 0.000025605 21 6 0.000723305 -0.000478772 0.000013371 22 1 -0.000333796 0.000341181 0.000108281 23 1 -0.000081764 -0.000070928 0.000233521 24 1 -0.000361776 0.000007251 -0.000407922 25 6 0.000034361 -0.000075360 -0.000048177 26 1 -0.000034863 0.000024670 0.000054913 27 1 0.000024633 0.000063726 -0.000009312 28 6 -0.000072327 -0.000057827 -0.000003822 29 1 0.000030214 0.000123696 0.000041057 30 1 -0.000007709 -0.000067048 0.000044512 31 6 0.000271907 0.000025055 -0.000192306 32 1 0.000017375 0.000155737 0.000051618 33 6 -0.000076765 -0.000080735 0.000050421 34 6 0.000070635 0.000425204 0.000133085 35 1 -0.000523821 -0.000123775 -0.000338466 36 1 0.000474913 -0.000065067 -0.000319769 37 1 -0.000005144 -0.000303348 0.000425114 38 6 -0.000033985 -0.000082481 -0.000090003 39 1 -0.000041827 -0.000089632 0.000089310 40 7 0.000178527 0.000255621 0.000204500 41 1 0.000268900 -0.000231428 -0.000088331 42 1 0.000024213 0.000239342 0.000120237 43 6 0.000030800 -0.000003025 0.000016661 44 1 -0.000024187 -0.000057941 -0.000035853 45 1 0.000006273 0.000010794 0.000012461 46 6 -0.000029178 -0.000011934 -0.000007814 47 6 0.000077138 -0.000411964 -0.000156751 48 1 -0.000401799 -0.000087167 0.000219079 49 1 -0.000041742 0.000378974 -0.000376297 50 1 0.000408246 0.000101921 0.000349468 51 6 -0.000054883 -0.000067189 -0.000039302 52 1 -0.000018106 0.000038161 0.000036074 53 6 -0.000004568 0.000036916 -0.000033522 54 1 -0.000005270 -0.000000035 -0.000003786 55 1 0.000002357 -0.000013703 -0.000018648 56 17 -0.000005326 -0.000040794 0.000013646 57 1 -0.000069760 0.000028993 -0.000059951 58 1 0.000040905 -0.000054213 -0.000274897 59 1 -0.000175523 -0.000256884 0.000130951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723305 RMS 0.000214957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt343 Step number 1 out of a maximum of 20 Point Number: 343 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15340 NET REACTION COORDINATE UP TO THIS POINT = 54.07696 # OF POINTS ALONG THE PATH = 343 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829995 0.673561 0.584218 2 6 0 -2.879785 -0.639827 0.150110 3 6 0 -3.540522 -1.079666 -1.051085 4 6 0 -3.424205 -0.236481 -2.241619 5 6 0 -4.277567 1.044124 -1.902273 6 6 0 -3.816642 1.651586 -0.592652 7 1 0 -1.937869 -0.144083 -0.114502 8 1 0 -2.393032 0.087644 -2.399014 9 1 0 -3.812490 -0.716797 -3.140552 10 1 0 -4.145820 1.734312 -2.738431 11 1 0 -5.337038 0.777774 -1.874914 12 1 0 -2.805022 2.056859 -0.712127 13 6 0 -3.146608 1.306618 1.794406 14 1 0 -2.113759 1.589274 1.578380 15 1 0 -3.698563 2.214713 2.050608 16 1 0 -3.159662 0.654787 2.669723 17 6 0 -5.249855 0.255526 0.961481 18 1 0 -5.261133 -0.492915 1.757575 19 1 0 -5.776169 1.137536 1.335849 20 1 0 -5.832022 -0.134244 0.123310 21 6 0 -4.436910 -2.243683 -1.086519 22 1 0 -3.818269 -3.082232 -1.448085 23 1 0 -4.826223 -2.533035 -0.110721 24 1 0 -5.237194 -2.126330 -1.821880 25 6 0 -2.644267 -1.665230 1.268005 26 1 0 -3.389143 -1.560501 2.061623 27 1 0 -2.769192 -2.678652 0.876388 28 6 0 -1.235179 -1.550848 1.881201 29 1 0 -1.126701 -0.584090 2.380106 30 1 0 -1.162964 -2.314128 2.665900 31 6 0 0.742711 -0.722537 0.650488 32 1 0 0.574359 0.204004 1.203065 33 6 0 -0.105540 -1.736472 0.894231 34 6 0 -0.002175 -3.102328 0.274775 35 1 0 -0.878478 -3.340358 -0.341509 36 1 0 0.877094 -3.216563 -0.358403 37 1 0 0.045184 -3.872136 1.053267 38 6 0 1.948809 -0.695520 -0.237155 39 1 0 1.844663 0.124983 -0.959013 40 7 0 -5.819251 4.223184 0.615010 41 1 0 -4.469051 2.493990 -0.320069 42 1 0 2.033549 -1.614154 -0.821490 43 6 0 3.240877 -0.458866 0.570116 44 1 0 3.111812 0.430200 1.195866 45 1 0 3.381808 -1.306062 1.253725 46 6 0 4.473604 -0.296270 -0.284440 47 6 0 4.897757 -1.513722 -1.056245 48 1 0 5.883718 -1.412126 -1.507427 49 1 0 4.927045 -2.386582 -0.396257 50 1 0 4.190489 -1.746397 -1.859372 51 6 0 5.116901 0.882092 -0.298912 52 1 0 4.736945 1.684350 0.330629 53 6 0 6.336629 1.227079 -1.075099 54 1 0 6.215339 2.173202 -1.604001 55 1 0 6.626673 0.461743 -1.791554 56 17 0 7.760652 1.472205 0.019424 57 1 0 -6.746830 4.222384 0.202955 58 1 0 -5.947690 4.396168 1.606502 59 1 0 -5.342513 5.038506 0.244074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3772538 0.0736306 0.0681537 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1805226351 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000015 0.000045 0.000053 Rot= 1.000000 -0.000025 -0.000004 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707399 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10479682D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73650062D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106260 -0.000036464 -0.000026494 2 6 0.000255574 0.000335104 0.000364644 3 6 -0.000074940 -0.000248433 -0.000455844 4 6 -0.000420962 0.000077878 0.000441156 5 6 0.000378302 0.000045954 0.000562096 6 6 0.000183631 -0.000414776 -0.000387426 7 1 -0.000254596 -0.000099233 -0.000009462 8 1 0.000398371 0.000169248 -0.000000951 9 1 -0.000112562 -0.000216413 -0.000287080 10 1 0.000069241 0.000157719 -0.000171128 11 1 -0.000397592 -0.000152956 -0.000062844 12 1 0.000130757 0.000084111 0.000024062 13 6 0.000502345 -0.000587424 -0.000141141 14 1 -0.000016740 0.000011118 0.000005739 15 1 -0.000410957 0.000483294 0.000088078 16 1 -0.000028060 -0.000006005 -0.000054648 17 6 -0.000064616 0.000082300 0.000052986 18 1 0.000022543 0.000054959 -0.000045762 19 1 0.000089748 -0.000103279 -0.000021396 20 1 0.000032253 -0.000025705 -0.000003816 21 6 -0.000621702 0.000449142 -0.000020168 22 1 0.000299086 -0.000296034 -0.000093400 23 1 0.000087021 0.000064169 -0.000218390 24 1 0.000317363 -0.000003261 0.000383749 25 6 -0.000050912 0.000110096 0.000109566 26 1 0.000055101 -0.000038589 -0.000066591 27 1 -0.000016421 -0.000070020 0.000018247 28 6 0.000054874 0.000040157 -0.000000979 29 1 -0.000022877 -0.000102348 -0.000038682 30 1 0.000008165 0.000034103 -0.000028437 31 6 -0.000158112 0.000049177 0.000115435 32 1 -0.000013654 -0.000094317 -0.000048452 33 6 0.000017871 0.000017835 -0.000057487 34 6 -0.000029271 -0.000193649 -0.000009506 35 1 0.000192376 0.000072881 0.000090591 36 1 -0.000147863 0.000063941 0.000152973 37 1 -0.000004791 0.000073606 -0.000144995 38 6 0.000026031 0.000127993 0.000065204 39 1 0.000036707 0.000074035 -0.000081193 40 7 -0.000254082 -0.000177354 -0.000166074 41 1 -0.000229789 0.000238154 0.000087401 42 1 -0.000016401 -0.000201121 -0.000110189 43 6 0.000037257 -0.000048736 -0.000011726 44 1 0.000014228 0.000052226 0.000026430 45 1 -0.000008085 0.000008610 -0.000012791 46 6 0.000055541 0.000008183 0.000006151 47 6 -0.000000312 0.000301570 0.000181762 48 1 0.000336022 0.000016815 -0.000129560 49 1 -0.000042198 -0.000249550 0.000238116 50 1 -0.000249017 -0.000025138 -0.000264851 51 6 -0.000007390 -0.000002299 0.000012007 52 1 0.000018314 -0.000033041 -0.000020723 53 6 -0.000030604 0.000008935 0.000016874 54 1 0.000001428 -0.000014464 -0.000000413 55 1 -0.000002606 0.000009754 0.000026870 56 17 -0.000051458 -0.000047398 -0.000046585 57 1 0.000180926 0.000006509 0.000103166 58 1 -0.000041147 0.000006770 0.000108003 59 1 0.000084905 0.000151664 -0.000042122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621702 RMS 0.000181790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt344 Step number 1 out of a maximum of 20 Point Number: 344 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15323 NET REACTION COORDINATE UP TO THIS POINT = 54.23019 # OF POINTS ALONG THE PATH = 344 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829729 0.672907 0.583738 2 6 0 -2.880423 -0.638737 0.150999 3 6 0 -3.540409 -1.079719 -1.051990 4 6 0 -3.424004 -0.235731 -2.241142 5 6 0 -4.277789 1.044354 -1.901090 6 6 0 -3.816631 1.651392 -0.592905 7 1 0 -1.939131 -0.144140 -0.114807 8 1 0 -2.391604 0.090723 -2.396163 9 1 0 -3.810193 -0.716782 -3.142093 10 1 0 -4.144970 1.734872 -2.737837 11 1 0 -5.338433 0.777038 -1.875689 12 1 0 -2.805152 2.058648 -0.711812 13 6 0 -3.146094 1.306123 1.793591 14 1 0 -2.113606 1.590617 1.577645 15 1 0 -3.701843 2.214634 2.049818 16 1 0 -3.158929 0.653905 2.668414 17 6 0 -5.249380 0.255365 0.961467 18 1 0 -5.260045 -0.492632 1.757523 19 1 0 -5.775124 1.137114 1.335887 20 1 0 -5.831328 -0.135094 0.123508 21 6 0 -4.437079 -2.242605 -1.087032 22 1 0 -3.816577 -3.081697 -1.448937 23 1 0 -4.824666 -2.532246 -0.111547 24 1 0 -5.237152 -2.125158 -1.820181 25 6 0 -2.644467 -1.664240 1.268861 26 1 0 -3.388390 -1.559645 2.062909 27 1 0 -2.770230 -2.678133 0.878111 28 6 0 -1.234816 -1.550213 1.880804 29 1 0 -1.126153 -0.583809 2.379677 30 1 0 -1.162170 -2.313329 2.665496 31 6 0 0.741576 -0.721846 0.647768 32 1 0 0.571680 0.205414 1.198181 33 6 0 -0.105546 -1.736315 0.893635 34 6 0 -0.000455 -3.103371 0.277240 35 1 0 -0.879484 -3.346228 -0.332391 36 1 0 0.874798 -3.213595 -0.361421 37 1 0 0.056409 -3.871511 1.056374 38 6 0 1.949059 -0.695620 -0.239064 39 1 0 1.846734 0.124353 -0.962292 40 7 0 -5.821600 4.222035 0.616140 41 1 0 -4.470693 2.493776 -0.319502 42 1 0 2.034353 -1.615695 -0.822541 43 6 0 3.240332 -0.458232 0.569751 44 1 0 3.110689 0.431642 1.194560 45 1 0 3.380286 -1.304821 1.254224 46 6 0 4.474153 -0.296332 -0.283173 47 6 0 4.897847 -1.512965 -1.056810 48 1 0 5.901433 -1.427774 -1.473293 49 1 0 4.885318 -2.395096 -0.407849 50 1 0 4.212624 -1.719139 -1.886924 51 6 0 5.117541 0.881766 -0.297551 52 1 0 4.738184 1.684462 0.331610 53 6 0 6.336928 1.224854 -1.074681 54 1 0 6.215716 2.169443 -1.606333 55 1 0 6.626492 0.457451 -1.789018 56 17 0 7.760650 1.472080 0.019130 57 1 0 -6.749222 4.220275 0.205464 58 1 0 -5.949655 4.394637 1.608083 59 1 0 -5.346099 5.038657 0.245185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3774019 0.0736263 0.0681529 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2755486838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000011 0.000001 0.000012 Rot= 1.000000 -0.000028 -0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707408 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10607516D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73490346D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176312 0.000117933 0.000051973 2 6 -0.000257817 -0.000326316 -0.000426218 3 6 0.000115547 0.000251920 0.000561645 4 6 0.000525171 -0.000033366 -0.000506552 5 6 -0.000395579 -0.000033782 -0.000652530 6 6 -0.000152254 0.000428853 0.000431099 7 1 0.000216786 0.000091448 0.000005912 8 1 -0.000509137 -0.000208193 0.000006949 9 1 0.000125911 0.000269130 0.000365466 10 1 -0.000087972 -0.000166362 0.000178987 11 1 0.000431816 0.000161461 0.000066747 12 1 -0.000182156 -0.000141492 -0.000015697 13 6 -0.000490520 0.000757972 0.000155377 14 1 -0.000137830 0.000003116 0.000018586 15 1 0.000515290 -0.000659362 -0.000114514 16 1 0.000021119 0.000009772 0.000076168 17 6 0.000051730 -0.000044124 -0.000121754 18 1 -0.000008524 -0.000113280 0.000114929 19 1 -0.000110227 0.000113270 0.000022510 20 1 -0.000038095 0.000012112 0.000004751 21 6 0.000770241 -0.000468275 -0.000005107 22 1 -0.000332977 0.000348775 0.000111977 23 1 -0.000105023 -0.000088253 0.000280797 24 1 -0.000373729 0.000016793 -0.000431067 25 6 0.000080479 -0.000112078 -0.000141024 26 1 -0.000090423 0.000059305 0.000093630 27 1 0.000017803 0.000078128 -0.000029390 28 6 -0.000001384 -0.000061503 -0.000018867 29 1 0.000024638 0.000095181 0.000030836 30 1 -0.000000489 -0.000013592 0.000015056 31 6 0.000065822 -0.000097726 -0.000140301 32 1 0.000008572 0.000050808 0.000020865 33 6 0.000047044 0.000024383 0.000003966 34 6 0.000080446 0.000122749 0.000034488 35 1 -0.000021743 -0.000033833 -0.000051851 36 1 0.000063635 -0.000088740 -0.000056132 37 1 -0.000044376 0.000017048 0.000020845 38 6 -0.000051017 -0.000118567 -0.000114028 39 1 -0.000046608 -0.000103152 0.000081790 40 7 0.000276722 0.000188060 0.000193328 41 1 0.000225548 -0.000265946 -0.000086496 42 1 0.000023241 0.000228652 0.000129712 43 6 -0.000073655 0.000046298 0.000032102 44 1 -0.000022463 -0.000051991 -0.000037972 45 1 0.000006601 -0.000004448 0.000013464 46 6 -0.000047443 -0.000019647 0.000021641 47 6 -0.000020346 -0.000165339 -0.000050900 48 1 -0.000149417 0.000052806 0.000069719 49 1 0.000035314 0.000054802 -0.000072185 50 1 0.000042246 -0.000005978 0.000053171 51 6 0.000019508 0.000043643 0.000016615 52 1 -0.000008511 0.000013557 0.000001696 53 6 0.000009251 -0.000009242 -0.000005728 54 1 -0.000000909 0.000004146 0.000006919 55 1 -0.000003411 -0.000032985 -0.000038220 56 17 0.000088502 0.000017307 0.000016249 57 1 -0.000227119 0.000011588 -0.000143978 58 1 0.000042795 -0.000043354 -0.000143211 59 1 -0.000116938 -0.000180091 0.000093754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770241 RMS 0.000201327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt345 Step number 1 out of a maximum of 20 Point Number: 345 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15689 NET REACTION COORDINATE UP TO THIS POINT = 54.38708 # OF POINTS ALONG THE PATH = 345 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.830086 0.673708 0.584513 2 6 0 -2.879394 -0.638849 0.150066 3 6 0 -3.539430 -1.078614 -1.051412 4 6 0 -3.422972 -0.234971 -2.241550 5 6 0 -4.277156 1.044985 -1.902011 6 6 0 -3.817048 1.652035 -0.592004 7 1 0 -1.937895 -0.142560 -0.114363 8 1 0 -2.391873 0.089870 -2.398274 9 1 0 -3.810634 -0.715096 -3.140824 10 1 0 -4.145316 1.735681 -2.737871 11 1 0 -5.336602 0.777871 -1.875397 12 1 0 -2.805698 2.058067 -0.710931 13 6 0 -3.147579 1.306834 1.795057 14 1 0 -2.115571 1.591324 1.578990 15 1 0 -3.700970 2.213746 2.052145 16 1 0 -3.159722 0.654108 2.669790 17 6 0 -5.249799 0.254525 0.961068 18 1 0 -5.260878 -0.493913 1.757288 19 1 0 -5.777021 1.136113 1.335173 20 1 0 -5.831202 -0.136005 0.122666 21 6 0 -4.435447 -2.242668 -1.087315 22 1 0 -3.816339 -3.080868 -1.449291 23 1 0 -4.824757 -2.532687 -0.111690 24 1 0 -5.235616 -2.125159 -1.822648 25 6 0 -2.643321 -1.664928 1.267246 26 1 0 -3.388624 -1.561435 2.060689 27 1 0 -2.766900 -2.678297 0.874884 28 6 0 -1.234457 -1.549212 1.880454 29 1 0 -1.126438 -0.581509 2.377449 30 1 0 -1.161888 -2.310813 2.666654 31 6 0 0.741293 -0.721838 0.646703 32 1 0 0.570735 0.206416 1.195365 33 6 0 -0.104702 -1.736473 0.894223 34 6 0 0.001010 -3.103614 0.278387 35 1 0 -0.862947 -3.335219 -0.356165 36 1 0 0.891781 -3.223981 -0.336135 37 1 0 0.027118 -3.873248 1.056717 38 6 0 1.948601 -0.696280 -0.239450 39 1 0 1.844778 0.121148 -0.964922 40 7 0 -5.824608 4.219797 0.617858 41 1 0 -4.470652 2.493752 -0.319312 42 1 0 2.036518 -1.617084 -0.820249 43 6 0 3.238164 -0.454405 0.570194 44 1 0 3.106722 0.437614 1.191364 45 1 0 3.377987 -1.298356 1.258064 46 6 0 4.472672 -0.295399 -0.282032 47 6 0 4.893085 -1.512945 -1.056841 48 1 0 5.905186 -1.436777 -1.455179 49 1 0 4.858238 -2.400001 -0.414559 50 1 0 4.219307 -1.703761 -1.900745 51 6 0 5.118728 0.881415 -0.296827 52 1 0 4.740825 1.685436 0.331529 53 6 0 6.338508 1.221306 -1.074862 54 1 0 6.217788 2.164197 -1.609706 55 1 0 6.627379 0.451136 -1.786760 56 17 0 7.762469 1.471849 0.018174 57 1 0 -6.752828 4.217127 0.206859 58 1 0 -5.952118 4.391896 1.609863 59 1 0 -5.350021 5.036533 0.246717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3775201 0.0736191 0.0681518 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2884252721 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000123 -0.000030 -0.000016 Rot= 1.000000 -0.000038 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707524 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10456353D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73518252D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194544 -0.000101955 -0.000046657 2 6 0.000277979 0.000267617 0.000396781 3 6 -0.000103517 -0.000172066 -0.000485910 4 6 -0.000374230 0.000066449 0.000410970 5 6 0.000302604 0.000028683 0.000486445 6 6 0.000035944 -0.000257553 -0.000343263 7 1 -0.000148921 -0.000073162 -0.000007584 8 1 0.000368780 0.000147740 -0.000007458 9 1 -0.000109943 -0.000221087 -0.000308056 10 1 0.000052217 0.000114428 -0.000119208 11 1 -0.000310354 -0.000107845 -0.000048748 12 1 0.000129791 0.000114790 0.000016106 13 6 0.000311268 -0.000687809 -0.000073798 14 1 0.000184460 0.000045685 -0.000001677 15 1 -0.000427000 0.000511760 0.000089111 16 1 0.000003563 0.000029722 -0.000075182 17 6 -0.000093896 0.000048069 0.000110172 18 1 0.000032362 0.000091237 -0.000083044 19 1 0.000082033 -0.000110401 -0.000037431 20 1 0.000041644 0.000008940 0.000016558 21 6 -0.000579883 0.000306528 -0.000027930 22 1 0.000240627 -0.000254358 -0.000073107 23 1 0.000102942 0.000073197 -0.000232627 24 1 0.000275236 -0.000015591 0.000337516 25 6 -0.000068419 0.000087498 0.000105782 26 1 0.000081910 -0.000046804 -0.000079312 27 1 -0.000010372 -0.000049975 0.000012953 28 6 -0.000015792 0.000052641 0.000024842 29 1 -0.000011931 -0.000052480 -0.000014244 30 1 -0.000007976 0.000003260 -0.000011363 31 6 0.000021664 0.000085410 -0.000006652 32 1 0.000007608 0.000006158 0.000021472 33 6 -0.000052497 -0.000006508 0.000029638 34 6 0.000015096 0.000184225 0.000006581 35 1 -0.000284519 -0.000035432 -0.000169173 36 1 0.000232460 0.000011351 -0.000149092 37 1 0.000005297 -0.000264806 0.000308523 38 6 0.000042521 0.000079178 0.000056802 39 1 0.000018333 0.000058093 -0.000039114 40 7 -0.000295955 -0.000040038 -0.000101604 41 1 -0.000109337 0.000168533 0.000065987 42 1 -0.000017447 -0.000146885 -0.000061364 43 6 0.000043785 0.000029965 -0.000023141 44 1 0.000016008 0.000013247 0.000004784 45 1 -0.000000170 0.000018748 -0.000009571 46 6 0.000020067 0.000043276 0.000010001 47 6 0.000004133 -0.000231799 -0.000138807 48 1 -0.000385876 -0.000067530 0.000094954 49 1 0.000067677 0.000391388 -0.000300575 50 1 0.000302951 0.000019470 0.000366629 51 6 -0.000036299 -0.000117142 0.000006040 52 1 0.000010134 -0.000002425 0.000005235 53 6 0.000016531 -0.000076166 -0.000015972 54 1 0.000001332 -0.000017833 0.000004297 55 1 0.000006896 0.000046666 0.000035168 56 17 0.000014087 -0.000019415 -0.000034327 57 1 0.000308126 0.000022763 0.000174698 58 1 -0.000030936 -0.000012703 -0.000100758 59 1 -0.000008253 0.000013053 0.000028707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687809 RMS 0.000175312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt346 Step number 1 out of a maximum of 20 Point Number: 346 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15300 NET REACTION COORDINATE UP TO THIS POINT = 54.54007 # OF POINTS ALONG THE PATH = 346 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.830495 0.672800 0.583991 2 6 0 -2.879405 -0.637911 0.150168 3 6 0 -3.539084 -1.078673 -1.053028 4 6 0 -3.423496 -0.234070 -2.241843 5 6 0 -4.278034 1.045379 -1.900965 6 6 0 -3.817630 1.651968 -0.592088 7 1 0 -1.938385 -0.142154 -0.114930 8 1 0 -2.391574 0.092766 -2.397249 9 1 0 -3.809865 -0.714793 -3.142743 10 1 0 -4.145720 1.736512 -2.737126 11 1 0 -5.338381 0.777510 -1.875631 12 1 0 -2.806205 2.059405 -0.710479 13 6 0 -3.148029 1.305793 1.794745 14 1 0 -2.115603 1.592375 1.579464 15 1 0 -3.705094 2.213159 2.051762 16 1 0 -3.159851 0.652805 2.669019 17 6 0 -5.250008 0.254125 0.961024 18 1 0 -5.260213 -0.493507 1.757382 19 1 0 -5.776968 1.135598 1.334723 20 1 0 -5.831199 -0.137108 0.122939 21 6 0 -4.434501 -2.242811 -1.088502 22 1 0 -3.813359 -3.081429 -1.449895 23 1 0 -4.821972 -2.532557 -0.112978 24 1 0 -5.234607 -2.126242 -1.822017 25 6 0 -2.642858 -1.664703 1.266632 26 1 0 -3.389086 -1.564019 2.059113 27 1 0 -2.763668 -2.678182 0.873148 28 6 0 -1.234811 -1.547199 1.881034 29 1 0 -1.127662 -0.578934 2.376816 30 1 0 -1.162482 -2.307767 2.668181 31 6 0 0.742063 -0.721391 0.648099 32 1 0 0.572366 0.206808 1.197016 33 6 0 -0.104565 -1.735582 0.895641 34 6 0 -0.000805 -3.102966 0.278776 35 1 0 -0.848153 -3.318456 -0.385567 36 1 0 0.908630 -3.235385 -0.307251 37 1 0 -0.012253 -3.875812 1.056262 38 6 0 1.949035 -0.697511 -0.238641 39 1 0 1.844859 0.117860 -0.966689 40 7 0 -5.827301 4.218640 0.619210 41 1 0 -4.471681 2.493787 -0.318501 42 1 0 2.035827 -1.620623 -0.816822 43 6 0 3.238727 -0.453211 0.569904 44 1 0 3.107086 0.440132 1.189254 45 1 0 3.379170 -1.295512 1.259647 46 6 0 4.472723 -0.295069 -0.282933 47 6 0 4.892212 -1.512663 -1.057200 48 1 0 5.894125 -1.428577 -1.474627 49 1 0 4.879823 -2.394364 -0.409656 50 1 0 4.206637 -1.717305 -1.885860 51 6 0 5.120115 0.880840 -0.297304 52 1 0 4.743519 1.685029 0.331725 53 6 0 6.340121 1.220208 -1.075210 54 1 0 6.219505 2.162774 -1.610568 55 1 0 6.629770 0.450091 -1.786506 56 17 0 7.763596 1.471364 0.017980 57 1 0 -6.755293 4.214924 0.209725 58 1 0 -5.954721 4.390193 1.611117 59 1 0 -5.354335 5.036531 0.248504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3776338 0.0735991 0.0681405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3030425807 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000052 0.000006 0.000020 Rot= 1.000000 -0.000020 -0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707221 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10286165D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73448616D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245663 0.000117128 0.000067198 2 6 -0.000352203 -0.000298152 -0.000441469 3 6 0.000097649 0.000162733 0.000488054 4 6 0.000318883 -0.000031472 -0.000410218 5 6 -0.000328250 -0.000023995 -0.000485380 6 6 0.000050935 0.000210793 0.000295853 7 1 0.000132823 0.000081406 0.000009322 8 1 -0.000337660 -0.000128625 0.000006424 9 1 0.000103013 0.000224497 0.000298545 10 1 -0.000062004 -0.000118481 0.000123989 11 1 0.000336831 0.000117862 0.000047168 12 1 -0.000160347 -0.000110761 -0.000020587 13 6 -0.000224397 0.000760664 0.000066412 14 1 -0.000354391 -0.000070461 0.000035122 15 1 0.000468526 -0.000610839 -0.000110289 16 1 -0.000006062 -0.000012094 0.000054772 17 6 0.000053169 -0.000030265 -0.000131004 18 1 -0.000034661 -0.000131917 0.000125808 19 1 -0.000040173 0.000063301 0.000013015 20 1 -0.000038819 -0.000015286 -0.000010517 21 6 0.000677665 -0.000275748 -0.000019414 22 1 -0.000256224 0.000301923 0.000085406 23 1 -0.000122490 -0.000095459 0.000263725 24 1 -0.000292244 0.000017629 -0.000338531 25 6 0.000064412 -0.000073645 -0.000112610 26 1 -0.000068576 0.000037658 0.000070788 27 1 0.000005125 0.000043742 0.000004570 28 6 -0.000009387 0.000001221 -0.000012376 29 1 0.000006036 0.000022570 0.000011648 30 1 0.000011334 -0.000018270 0.000008153 31 6 0.000035361 -0.000048100 -0.000000167 32 1 0.000001122 0.000042369 0.000000452 33 6 -0.000025181 -0.000039427 0.000029507 34 6 -0.000058129 -0.000363626 -0.000012455 35 1 0.000385908 0.000050749 0.000315039 36 1 -0.000429887 0.000036441 0.000203981 37 1 0.000045894 0.000371963 -0.000469194 38 6 -0.000037679 -0.000134776 -0.000057722 39 1 -0.000007339 -0.000052713 0.000040785 40 7 0.000286963 -0.000003634 0.000104358 41 1 0.000059642 -0.000107042 -0.000037870 42 1 0.000019481 0.000161750 0.000056506 43 6 -0.000007494 0.000031632 0.000021686 44 1 0.000004057 -0.000031641 -0.000012057 45 1 0.000009409 -0.000008877 -0.000008143 46 6 0.000010273 0.000037342 0.000001237 47 6 -0.000088466 0.000458161 0.000247801 48 1 0.000649655 0.000066129 -0.000267218 49 1 -0.000035180 -0.000525281 0.000468735 50 1 -0.000474003 -0.000086411 -0.000478312 51 6 0.000028543 0.000073958 -0.000001952 52 1 -0.000006203 -0.000027525 -0.000027388 53 6 0.000007935 0.000046059 0.000029386 54 1 -0.000003828 0.000021933 -0.000000104 55 1 -0.000008641 -0.000059472 -0.000052036 56 17 0.000061999 -0.000005297 0.000025608 57 1 -0.000327329 0.000004567 -0.000217458 58 1 0.000027674 -0.000013913 0.000118707 59 1 -0.000008727 -0.000012974 -0.000005285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760664 RMS 0.000206728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt347 Step number 1 out of a maximum of 20 Point Number: 347 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15579 NET REACTION COORDINATE UP TO THIS POINT = 54.69586 # OF POINTS ALONG THE PATH = 347 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.830931 0.673362 0.584249 2 6 0 -2.879878 -0.638550 0.149429 3 6 0 -3.539069 -1.077665 -1.052662 4 6 0 -3.422505 -0.232960 -2.242088 5 6 0 -4.277732 1.046139 -1.901958 6 6 0 -3.818254 1.652707 -0.591550 7 1 0 -1.938381 -0.141646 -0.114182 8 1 0 -2.391328 0.093065 -2.397774 9 1 0 -3.809190 -0.712602 -3.142159 10 1 0 -4.146201 1.737416 -2.737392 11 1 0 -5.336942 0.778322 -1.875672 12 1 0 -2.807378 2.060128 -0.710025 13 6 0 -3.149338 1.306257 1.795371 14 1 0 -2.117813 1.591396 1.579746 15 1 0 -3.703499 2.212492 2.052787 16 1 0 -3.161339 0.652936 2.669598 17 6 0 -5.250546 0.252790 0.960000 18 1 0 -5.261665 -0.496412 1.755579 19 1 0 -5.778149 1.133700 1.334712 20 1 0 -5.831421 -0.137302 0.121031 21 6 0 -4.434271 -2.242150 -1.089794 22 1 0 -3.814133 -3.079539 -1.451869 23 1 0 -4.824129 -2.533257 -0.114642 24 1 0 -5.233990 -2.125028 -1.825580 25 6 0 -2.643807 -1.664859 1.266446 26 1 0 -3.390497 -1.563315 2.058722 27 1 0 -2.764846 -2.678313 0.873409 28 6 0 -1.236033 -1.547280 1.881790 29 1 0 -1.129427 -0.579395 2.378450 30 1 0 -1.163840 -2.308521 2.668357 31 6 0 0.742628 -0.721249 0.650566 32 1 0 0.573680 0.207100 1.199907 33 6 0 -0.105284 -1.734863 0.896971 34 6 0 -0.002463 -3.101364 0.278709 35 1 0 -0.855633 -3.320413 -0.374596 36 1 0 0.899167 -3.229111 -0.318021 37 1 0 -0.000733 -3.874161 1.054031 38 6 0 1.949131 -0.696925 -0.237125 39 1 0 1.844389 0.119831 -0.963343 40 7 0 -5.829101 4.216765 0.620229 41 1 0 -4.473039 2.493677 -0.318115 42 1 0 2.034675 -1.618322 -0.817304 43 6 0 3.240795 -0.454810 0.569438 44 1 0 3.110766 0.437319 1.190774 45 1 0 3.382058 -1.298465 1.257375 46 6 0 4.474335 -0.295424 -0.284741 47 6 0 4.895466 -1.514862 -1.055259 48 1 0 5.884168 -1.419238 -1.504989 49 1 0 4.917876 -2.388267 -0.393722 50 1 0 4.187710 -1.744333 -1.860503 51 6 0 5.120090 0.881496 -0.299939 52 1 0 4.741499 1.685235 0.328308 53 6 0 6.340594 1.222453 -1.076511 54 1 0 6.220627 2.166476 -1.609560 55 1 0 6.630089 0.453551 -1.789563 56 17 0 7.764019 1.470574 0.017765 57 1 0 -6.756390 4.214764 0.206719 58 1 0 -5.959138 4.386170 1.612644 59 1 0 -5.353955 5.034832 0.252259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3776706 0.0735770 0.0681263 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1662337459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000051 -0.000017 0.000023 Rot= 1.000000 -0.000031 -0.000007 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707508 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10418740D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73608045D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266990 -0.000108206 -0.000050593 2 6 0.000439446 0.000355158 0.000445784 3 6 -0.000101498 -0.000150939 -0.000511048 4 6 -0.000218902 0.000098081 0.000368946 5 6 0.000344751 0.000057054 0.000451283 6 6 -0.000128026 -0.000156835 -0.000252883 7 1 -0.000167712 -0.000105328 -0.000007113 8 1 0.000198252 0.000071212 0.000002236 9 1 -0.000087437 -0.000196023 -0.000246613 10 1 0.000049009 0.000111187 -0.000121335 11 1 -0.000347345 -0.000121139 -0.000050484 12 1 0.000120516 0.000068996 0.000034084 13 6 0.000119235 -0.000808295 -0.000055595 14 1 0.000416337 0.000123277 -0.000033785 15 1 -0.000450008 0.000563299 0.000103357 16 1 0.000001489 0.000022027 -0.000040843 17 6 -0.000040972 0.000033427 0.000103894 18 1 0.000061670 0.000123138 -0.000114796 19 1 0.000001214 -0.000040077 -0.000009801 20 1 0.000038108 0.000018044 0.000016655 21 6 -0.000609340 0.000226783 0.000000203 22 1 0.000239249 -0.000278377 -0.000068773 23 1 0.000142309 0.000095673 -0.000256631 24 1 0.000250052 0.000001749 0.000303503 25 6 -0.000047138 0.000047492 0.000067609 26 1 0.000045107 -0.000014463 -0.000045255 27 1 -0.000013622 -0.000035821 -0.000010870 28 6 -0.000010328 0.000018188 0.000011595 29 1 0.000006447 0.000022469 0.000002374 30 1 -0.000019466 0.000003173 0.000002510 31 6 -0.000035647 0.000040732 0.000079024 32 1 0.000000680 -0.000109175 -0.000024039 33 6 0.000115656 0.000105287 -0.000041820 34 6 0.000020945 0.000381329 -0.000042576 35 1 -0.000321399 -0.000077622 -0.000212732 36 1 0.000301487 -0.000033029 -0.000213326 37 1 0.000018554 -0.000299374 0.000393127 38 6 0.000022774 0.000102090 0.000087198 39 1 -0.000005819 0.000026555 -0.000011955 40 7 -0.000359972 0.000096857 -0.000023817 41 1 0.000004596 0.000028947 0.000007435 42 1 -0.000016837 -0.000119277 -0.000037621 43 6 0.000019637 -0.000023379 -0.000004697 44 1 -0.000008255 -0.000003681 -0.000001922 45 1 -0.000002927 0.000005276 -0.000007793 46 6 -0.000008565 -0.000086152 -0.000043901 47 6 0.000121548 -0.000350527 -0.000144841 48 1 -0.000485281 0.000002692 0.000294130 49 1 0.000012427 0.000317527 -0.000300209 50 1 0.000306533 0.000087495 0.000254163 51 6 0.000019496 -0.000042674 -0.000070160 52 1 -0.000000108 0.000034184 0.000017576 53 6 0.000004105 -0.000042340 -0.000087342 54 1 -0.000003974 -0.000036146 0.000016801 55 1 -0.000005928 0.000101219 0.000066724 56 17 -0.000011480 -0.000039310 -0.000010889 57 1 0.000426891 0.000021258 0.000261430 58 1 -0.000018638 -0.000030478 -0.000342198 59 1 -0.000074906 -0.000103205 0.000106614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808295 RMS 0.000189575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt348 Step number 1 out of a maximum of 20 Point Number: 348 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15358 NET REACTION COORDINATE UP TO THIS POINT = 54.84944 # OF POINTS ALONG THE PATH = 348 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832427 0.673185 0.583982 2 6 0 -2.879553 -0.636390 0.150519 3 6 0 -3.537896 -1.077433 -1.053438 4 6 0 -3.422024 -0.232365 -2.241872 5 6 0 -4.278187 1.046091 -1.901398 6 6 0 -3.819566 1.652550 -0.591792 7 1 0 -1.938749 -0.139940 -0.113640 8 1 0 -2.390612 0.095120 -2.396633 9 1 0 -3.807298 -0.713211 -3.142985 10 1 0 -4.145783 1.737666 -2.737181 11 1 0 -5.338387 0.776997 -1.877223 12 1 0 -2.808265 2.060391 -0.709244 13 6 0 -3.151055 1.306204 1.795337 14 1 0 -2.117897 1.592700 1.581162 15 1 0 -3.708170 2.213838 2.051664 16 1 0 -3.163988 0.653337 2.669782 17 6 0 -5.251753 0.253475 0.959940 18 1 0 -5.261811 -0.494667 1.755695 19 1 0 -5.779877 1.134442 1.333850 20 1 0 -5.832141 -0.137665 0.121199 21 6 0 -4.432751 -2.242119 -1.090547 22 1 0 -3.811036 -3.080123 -1.452379 23 1 0 -4.820683 -2.532764 -0.115554 24 1 0 -5.232343 -2.125001 -1.824679 25 6 0 -2.643683 -1.662788 1.267475 26 1 0 -3.388874 -1.559561 2.060710 27 1 0 -2.767618 -2.676284 0.875273 28 6 0 -1.234931 -1.547421 1.881059 29 1 0 -1.126951 -0.579825 2.378419 30 1 0 -1.163185 -2.309317 2.667139 31 6 0 0.743146 -0.720523 0.650666 32 1 0 0.574012 0.205829 1.202418 33 6 0 -0.104742 -1.734321 0.894851 34 6 0 -0.000726 -3.100940 0.277287 35 1 0 -0.874477 -3.338493 -0.342724 36 1 0 0.881157 -3.216721 -0.351793 37 1 0 0.042496 -3.870103 1.056903 38 6 0 1.949536 -0.694438 -0.236771 39 1 0 1.845721 0.124955 -0.960152 40 7 0 -5.832004 4.215785 0.621195 41 1 0 -4.474064 2.493674 -0.318732 42 1 0 2.033869 -1.614572 -0.819698 43 6 0 3.241512 -0.456711 0.570343 44 1 0 3.112858 0.433806 1.194250 45 1 0 3.381784 -1.302625 1.255629 46 6 0 4.474678 -0.296957 -0.284134 47 6 0 4.897841 -1.516109 -1.053629 48 1 0 5.885322 -1.416457 -1.501207 49 1 0 4.923220 -2.388583 -0.392779 50 1 0 4.192446 -1.747399 -1.859004 51 6 0 5.119561 0.880644 -0.300712 52 1 0 4.740399 1.684754 0.327051 53 6 0 6.339853 1.222986 -1.077099 54 1 0 6.219411 2.168119 -1.607828 55 1 0 6.629912 0.456508 -1.791877 56 17 0 7.763613 1.469151 0.017390 57 1 0 -6.758041 4.213199 0.207589 58 1 0 -5.963852 4.385666 1.612493 59 1 0 -5.356950 5.033972 0.254265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3778072 0.0735678 0.0681218 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1539940128 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000042 0.000070 0.000075 Rot= 1.000000 -0.000023 -0.000008 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707605 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10540273D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73506664D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302592 0.000164957 0.000036103 2 6 -0.000487772 -0.000394773 -0.000447359 3 6 0.000098082 0.000136982 0.000528919 4 6 0.000141507 -0.000079949 -0.000344362 5 6 -0.000394270 -0.000074413 -0.000443637 6 6 0.000219930 0.000087123 0.000172218 7 1 0.000156869 0.000122818 0.000003799 8 1 -0.000107745 -0.000029624 0.000000821 9 1 0.000062411 0.000179282 0.000205982 10 1 -0.000060826 -0.000115672 0.000131631 11 1 0.000413767 0.000148306 0.000050548 12 1 -0.000125120 -0.000060387 -0.000032478 13 6 0.000012104 0.000894087 0.000076305 14 1 -0.000635047 -0.000152345 0.000080292 15 1 0.000487536 -0.000659226 -0.000121095 16 1 0.000010405 0.000018241 0.000011693 17 6 -0.000075863 0.000030565 -0.000145450 18 1 -0.000059316 -0.000169122 0.000177372 19 1 0.000062885 -0.000043754 -0.000032177 20 1 -0.000027920 -0.000013196 0.000010758 21 6 0.000724118 -0.000185799 -0.000049528 22 1 -0.000255570 0.000313380 0.000085990 23 1 -0.000166997 -0.000118193 0.000288766 24 1 -0.000262580 -0.000004323 -0.000277671 25 6 0.000044677 -0.000006202 -0.000037334 26 1 -0.000021635 0.000007189 0.000033391 27 1 0.000016382 0.000033358 0.000015089 28 6 0.000043139 -0.000004386 0.000023498 29 1 -0.000012868 -0.000094095 -0.000025433 30 1 0.000040966 0.000015862 -0.000040119 31 6 0.000085644 -0.000013960 -0.000119296 32 1 -0.000002910 0.000195043 0.000050108 33 6 -0.000221722 -0.000139182 0.000092736 34 6 -0.000024876 -0.000258768 0.000100253 35 1 0.000161280 0.000060798 0.000093639 36 1 -0.000104444 0.000031127 0.000102439 37 1 -0.000021632 0.000156470 -0.000236403 38 6 0.000007516 -0.000059704 -0.000080452 39 1 0.000017600 -0.000001625 -0.000018179 40 7 0.000343742 -0.000126330 -0.000036873 41 1 -0.000083558 0.000056264 0.000039037 42 1 0.000022193 0.000089434 0.000025618 43 6 0.000043574 -0.000012477 -0.000020208 44 1 0.000010404 0.000010135 -0.000004311 45 1 -0.000008000 0.000005621 0.000016265 46 6 0.000074138 0.000150257 0.000039868 47 6 -0.000154201 0.000265596 0.000245535 48 1 0.000501408 -0.000043907 -0.000265118 49 1 -0.000062465 -0.000194852 0.000165419 50 1 -0.000168916 -0.000035504 -0.000190197 51 6 -0.000139313 -0.000059188 0.000073517 52 1 0.000014766 -0.000078047 -0.000031253 53 6 -0.000048167 0.000107416 0.000111940 54 1 -0.000002096 0.000032791 -0.000018484 55 1 0.000005496 -0.000161014 -0.000100551 56 17 -0.000021569 -0.000032179 -0.000009730 57 1 -0.000409986 0.000009249 -0.000278657 58 1 -0.000002075 0.000006437 0.000396012 59 1 0.000044330 0.000093408 -0.000079206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894087 RMS 0.000195073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt349 Step number 1 out of a maximum of 20 Point Number: 349 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15447 NET REACTION COORDINATE UP TO THIS POINT = 55.00392 # OF POINTS ALONG THE PATH = 349 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832248 0.674454 0.583999 2 6 0 -2.879681 -0.637068 0.150357 3 6 0 -3.537475 -1.076587 -1.052282 4 6 0 -3.420323 -0.231621 -2.241604 5 6 0 -4.277073 1.046691 -1.902401 6 6 0 -3.819336 1.653822 -0.591738 7 1 0 -1.938593 -0.139007 -0.112522 8 1 0 -2.388872 0.095647 -2.395597 9 1 0 -3.805315 -0.711601 -3.142394 10 1 0 -4.145442 1.738072 -2.737702 11 1 0 -5.335901 0.778124 -1.877001 12 1 0 -2.808826 2.062708 -0.709116 13 6 0 -3.151759 1.307784 1.795642 14 1 0 -2.120664 1.592894 1.580408 15 1 0 -3.706319 2.213744 2.052701 16 1 0 -3.163814 0.654504 2.669807 17 6 0 -5.251980 0.252610 0.958578 18 1 0 -5.263264 -0.497115 1.753850 19 1 0 -5.780023 1.132937 1.333388 20 1 0 -5.832114 -0.137253 0.119080 21 6 0 -4.431899 -2.241529 -1.090484 22 1 0 -3.811559 -3.078192 -1.453731 23 1 0 -4.822012 -2.533980 -0.115730 24 1 0 -5.231866 -2.124023 -1.825868 25 6 0 -2.643658 -1.662580 1.268079 26 1 0 -3.387993 -1.557833 2.062098 27 1 0 -2.769128 -2.676087 0.876841 28 6 0 -1.234271 -1.548320 1.880808 29 1 0 -1.126129 -0.582118 2.380004 30 1 0 -1.161405 -2.311578 2.665163 31 6 0 0.741915 -0.719350 0.647068 32 1 0 0.571698 0.209341 1.196042 33 6 0 -0.104714 -1.734171 0.894266 34 6 0 0.002179 -3.102021 0.279944 35 1 0 -0.882487 -3.351500 -0.320234 36 1 0 0.872029 -3.209025 -0.367980 37 1 0 0.071214 -3.868188 1.061054 38 6 0 1.949797 -0.693822 -0.239057 39 1 0 1.847944 0.126033 -0.962369 40 7 0 -5.834456 4.214227 0.622989 41 1 0 -4.475821 2.494009 -0.318346 42 1 0 2.035647 -1.613616 -0.822080 43 6 0 3.240692 -0.456670 0.570326 44 1 0 3.111494 0.434067 1.193909 45 1 0 3.379432 -1.302594 1.256040 46 6 0 4.474917 -0.296975 -0.282353 47 6 0 4.898292 -1.515526 -1.053163 48 1 0 5.899267 -1.429448 -1.475913 49 1 0 4.892167 -2.394758 -0.400867 50 1 0 4.209662 -1.727717 -1.878424 51 6 0 5.118735 0.880708 -0.298681 52 1 0 4.739434 1.684494 0.328906 53 6 0 6.338488 1.221578 -1.076521 54 1 0 6.218377 2.165889 -1.609048 55 1 0 6.626303 0.452568 -1.790520 56 17 0 7.763346 1.468260 0.016323 57 1 0 -6.760495 4.212528 0.206538 58 1 0 -5.967845 4.381963 1.615617 59 1 0 -5.358661 5.033329 0.257748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3778875 0.0735726 0.0681272 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1339332260 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000006 -0.000017 0.000024 Rot= 1.000000 -0.000040 -0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707356 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10678834D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73667195D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333524 -0.000185597 0.000036954 2 6 0.000492518 0.000479004 0.000456594 3 6 -0.000046949 -0.000107327 -0.000511710 4 6 -0.000009582 0.000156641 0.000358677 5 6 0.000466723 0.000105970 0.000397065 6 6 -0.000268730 0.000014392 -0.000115635 7 1 -0.000168522 -0.000149268 -0.000008556 8 1 -0.000043785 -0.000031853 -0.000005248 9 1 -0.000049857 -0.000153387 -0.000161022 10 1 0.000053768 0.000114520 -0.000144581 11 1 -0.000473964 -0.000170399 -0.000049611 12 1 0.000059645 0.000032408 0.000031594 13 6 -0.000126216 -0.000971275 -0.000096684 14 1 0.000724309 0.000232812 -0.000077743 15 1 -0.000489382 0.000615440 0.000113601 16 1 -0.000008749 -0.000005562 0.000000889 17 6 0.000126363 -0.000040748 0.000160019 18 1 0.000084846 0.000178865 -0.000182116 19 1 -0.000091582 0.000073179 0.000042082 20 1 0.000030947 -0.000001496 -0.000022738 21 6 -0.000715776 0.000159137 0.000082559 22 1 0.000257019 -0.000290007 -0.000076435 23 1 0.000200506 0.000129245 -0.000300446 24 1 0.000238475 0.000014956 0.000242886 25 6 -0.000052689 0.000027730 0.000073481 26 1 0.000021408 -0.000016687 -0.000041303 27 1 -0.000016269 -0.000042579 -0.000008883 28 6 -0.000062782 -0.000036743 -0.000093920 29 1 0.000029611 0.000168939 0.000043562 30 1 -0.000059013 -0.000062297 0.000086870 31 6 -0.000136558 0.000043257 0.000096506 32 1 0.000000541 -0.000282930 -0.000110936 33 6 0.000300711 0.000166981 -0.000182878 34 6 0.000081594 -0.000289833 -0.000221735 35 1 0.000437507 0.000059285 0.000235179 36 1 -0.000380716 -0.000053153 0.000304667 37 1 -0.000069562 0.000296035 -0.000335166 38 6 -0.000056608 0.000085422 -0.000009090 39 1 -0.000019424 -0.000069219 0.000045303 40 7 -0.000387710 0.000232449 0.000184419 41 1 0.000170049 -0.000140053 -0.000082846 42 1 -0.000013373 -0.000010002 -0.000001106 43 6 -0.000068842 -0.000018027 0.000089506 44 1 -0.000014619 -0.000026928 -0.000017337 45 1 0.000000465 0.000042121 -0.000039628 46 6 -0.000086939 -0.000192662 -0.000005632 47 6 0.000209777 0.000025560 -0.000122062 48 1 -0.000189503 0.000090642 0.000140748 49 1 0.000019455 -0.000140423 0.000138242 50 1 -0.000140153 0.000000852 -0.000117864 51 6 0.000217903 0.000114255 -0.000091026 52 1 -0.000004865 0.000094530 0.000038867 53 6 0.000021730 -0.000152054 -0.000129472 54 1 -0.000002807 -0.000049662 0.000021605 55 1 -0.000017737 0.000216339 0.000170714 56 17 -0.000003723 -0.000028363 -0.000043382 57 1 0.000459404 0.000012153 0.000290414 58 1 0.000030853 -0.000065195 -0.000655483 59 1 -0.000125620 -0.000199389 0.000179267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971275 RMS 0.000215077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt350 Step number 1 out of a maximum of 20 Point Number: 350 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15317 NET REACTION COORDINATE UP TO THIS POINT = 55.15708 # OF POINTS ALONG THE PATH = 350 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832839 0.673602 0.584150 2 6 0 -2.879069 -0.635365 0.151084 3 6 0 -3.536448 -1.076111 -1.053129 4 6 0 -3.419925 -0.230990 -2.241506 5 6 0 -4.277263 1.046870 -1.901789 6 6 0 -3.820163 1.653379 -0.591373 7 1 0 -1.938170 -0.138586 -0.112454 8 1 0 -2.388880 0.096630 -2.395846 9 1 0 -3.804377 -0.711862 -3.142783 10 1 0 -4.144698 1.738538 -2.737376 11 1 0 -5.337296 0.777023 -1.878418 12 1 0 -2.809309 2.062074 -0.708312 13 6 0 -3.152466 1.306961 1.795723 14 1 0 -2.119548 1.595277 1.581866 15 1 0 -3.710646 2.213520 2.052676 16 1 0 -3.164318 0.653560 2.669768 17 6 0 -5.251907 0.252827 0.959466 18 1 0 -5.261778 -0.495359 1.755144 19 1 0 -5.780937 1.133460 1.333111 20 1 0 -5.831522 -0.138742 0.120296 21 6 0 -4.431126 -2.240998 -1.091101 22 1 0 -3.809294 -3.078383 -1.453759 23 1 0 -4.819059 -2.532349 -0.116348 24 1 0 -5.230666 -2.123424 -1.825573 25 6 0 -2.643101 -1.661847 1.268054 26 1 0 -3.387622 -1.558275 2.061842 27 1 0 -2.767685 -2.675453 0.876333 28 6 0 -1.233834 -1.546671 1.880475 29 1 0 -1.125172 -0.578425 2.376791 30 1 0 -1.162031 -2.307897 2.667405 31 6 0 0.741511 -0.719853 0.645242 32 1 0 0.569657 0.208628 1.192598 33 6 0 -0.103815 -1.734847 0.894056 34 6 0 0.003669 -3.103413 0.281426 35 1 0 -0.870685 -3.346900 -0.333239 36 1 0 0.882379 -3.216558 -0.350794 37 1 0 0.054290 -3.869533 1.061650 38 6 0 1.949473 -0.694128 -0.240158 39 1 0 1.846947 0.124451 -0.964408 40 7 0 -5.836674 4.213166 0.623636 41 1 0 -4.475237 2.493780 -0.318688 42 1 0 2.037053 -1.614293 -0.822247 43 6 0 3.239096 -0.454567 0.570376 44 1 0 3.108599 0.437285 1.191904 45 1 0 3.377462 -1.299013 1.257700 46 6 0 4.474089 -0.296812 -0.281362 47 6 0 4.895371 -1.515062 -1.054541 48 1 0 5.910167 -1.441332 -1.446078 49 1 0 4.853849 -2.402427 -0.412913 50 1 0 4.226235 -1.703149 -1.902946 51 6 0 5.120222 0.879976 -0.297722 52 1 0 4.742696 1.685043 0.329781 53 6 0 6.339750 1.218822 -1.076289 54 1 0 6.219136 2.161578 -1.611185 55 1 0 6.628206 0.448925 -1.787968 56 17 0 7.764207 1.468428 0.016084 57 1 0 -6.762987 4.209365 0.210255 58 1 0 -5.968127 4.382507 1.614928 59 1 0 -5.363060 5.032055 0.256741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3779899 0.0735671 0.0681262 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2189497125 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 0.000022 -0.000018 Rot= 1.000000 -0.000019 0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707241 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10647094D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73417650D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306429 0.000229181 -0.000012157 2 6 -0.000335051 -0.000343041 -0.000329202 3 6 0.000019657 0.000001711 0.000362051 4 6 -0.000083127 -0.000106597 -0.000281310 5 6 -0.000378746 -0.000098416 -0.000262029 6 6 0.000252078 -0.000102415 -0.000021087 7 1 0.000099077 0.000119771 0.000010585 8 1 0.000112541 0.000068211 0.000013492 9 1 0.000019514 0.000111589 0.000134702 10 1 -0.000047334 -0.000073180 0.000115108 11 1 0.000415209 0.000142013 0.000039886 12 1 -0.000025776 -0.000040876 -0.000012240 13 6 0.000242343 0.000846588 0.000110985 14 1 -0.000743228 -0.000207604 0.000082295 15 1 0.000401439 -0.000559558 -0.000104233 16 1 0.000007486 0.000017327 0.000027550 17 6 -0.000172954 0.000068628 -0.000185753 18 1 -0.000060560 -0.000180426 0.000190168 19 1 0.000084627 -0.000088122 -0.000049993 20 1 -0.000018352 0.000006193 0.000056132 21 6 0.000621191 -0.000067488 -0.000163641 22 1 -0.000207148 0.000245723 0.000079690 23 1 -0.000185850 -0.000132016 0.000280212 24 1 -0.000172424 -0.000018080 -0.000151750 25 6 0.000071386 -0.000015727 -0.000102549 26 1 -0.000029601 0.000028112 0.000038138 27 1 0.000015124 0.000040733 -0.000021681 28 6 0.000110736 0.000036983 0.000088843 29 1 -0.000032650 -0.000186978 -0.000054842 30 1 0.000060646 0.000100360 -0.000110352 31 6 -0.000008464 -0.000097292 -0.000072705 32 1 0.000008758 0.000169185 0.000096461 33 6 -0.000174416 -0.000071534 0.000124101 34 6 0.000023202 0.000497865 0.000165946 35 1 -0.000484926 -0.000074058 -0.000336342 36 1 0.000468118 -0.000039742 -0.000321359 37 1 0.000005953 -0.000365112 0.000504030 38 6 0.000054286 -0.000018892 0.000032887 39 1 0.000007821 0.000077067 -0.000060086 40 7 0.000204930 -0.000220107 -0.000203365 41 1 -0.000208247 0.000165212 0.000101075 42 1 -0.000010190 -0.000095113 -0.000017125 43 6 -0.000000686 0.000055974 -0.000085051 44 1 0.000010052 0.000038041 0.000017790 45 1 0.000001637 -0.000042288 0.000043443 46 6 0.000042018 0.000152459 0.000019571 47 6 -0.000169065 -0.000320477 -0.000108890 48 1 -0.000309075 -0.000085156 0.000028723 49 1 0.000083262 0.000438041 -0.000380085 50 1 0.000361426 0.000008236 0.000443205 51 6 -0.000176112 -0.000084719 0.000134327 52 1 0.000007854 -0.000087806 -0.000054343 53 6 0.000016820 0.000072602 0.000130795 54 1 0.000016877 0.000055428 -0.000020189 55 1 0.000028486 -0.000199707 -0.000165542 56 17 0.000080413 0.000025578 0.000011377 57 1 -0.000283417 0.000004924 -0.000190278 58 1 -0.000045845 0.000022853 0.000513965 59 1 0.000101851 0.000175938 -0.000119355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846588 RMS 0.000204529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt351 Step number 1 out of a maximum of 20 Point Number: 351 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15323 NET REACTION COORDINATE UP TO THIS POINT = 55.31031 # OF POINTS ALONG THE PATH = 351 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832201 0.674219 0.584386 2 6 0 -2.878990 -0.636273 0.149731 3 6 0 -3.536639 -1.076066 -1.053294 4 6 0 -3.420232 -0.230467 -2.242067 5 6 0 -4.277119 1.047398 -1.901726 6 6 0 -3.819460 1.653934 -0.591059 7 1 0 -1.938318 -0.137615 -0.113059 8 1 0 -2.388794 0.097513 -2.395991 9 1 0 -3.805343 -0.710230 -3.142956 10 1 0 -4.145659 1.739465 -2.736634 11 1 0 -5.335980 0.778409 -1.876547 12 1 0 -2.808833 2.062883 -0.708023 13 6 0 -3.152375 1.307289 1.796624 14 1 0 -2.121636 1.593923 1.581615 15 1 0 -3.708426 2.212536 2.054122 16 1 0 -3.163886 0.653380 2.670432 17 6 0 -5.251857 0.251718 0.958572 18 1 0 -5.262665 -0.497496 1.754306 19 1 0 -5.780765 1.131902 1.332745 20 1 0 -5.831471 -0.139188 0.119259 21 6 0 -4.430284 -2.241485 -1.091433 22 1 0 -3.809194 -3.078081 -1.454116 23 1 0 -4.820146 -2.533966 -0.116586 24 1 0 -5.230196 -2.124664 -1.826639 25 6 0 -2.642253 -1.663039 1.266020 26 1 0 -3.388423 -1.561668 2.058812 27 1 0 -2.763650 -2.676205 0.872375 28 6 0 -1.234127 -1.545728 1.880502 29 1 0 -1.127360 -0.577834 2.376681 30 1 0 -1.161274 -2.306350 2.667293 31 6 0 0.741607 -0.718940 0.646509 32 1 0 0.570885 0.210326 1.193763 33 6 0 -0.103865 -1.733700 0.895491 34 6 0 0.002804 -3.102271 0.282285 35 1 0 -0.853758 -3.329680 -0.365076 36 1 0 0.902240 -3.228878 -0.319444 37 1 0 0.013110 -3.871309 1.062998 38 6 0 1.949308 -0.695648 -0.239446 39 1 0 1.846230 0.119839 -0.967606 40 7 0 -5.838415 4.211674 0.625103 41 1 0 -4.476264 2.493913 -0.317476 42 1 0 2.036412 -1.618877 -0.817438 43 6 0 3.238545 -0.452036 0.570103 44 1 0 3.107248 0.441866 1.188770 45 1 0 3.377641 -1.294129 1.260501 46 6 0 4.473340 -0.295718 -0.281886 47 6 0 4.892653 -1.514795 -1.054436 48 1 0 5.901481 -1.438192 -1.458340 49 1 0 4.863859 -2.398779 -0.409859 50 1 0 4.216130 -1.710798 -1.893183 51 6 0 5.120827 0.880069 -0.298075 52 1 0 4.743885 1.685403 0.328973 53 6 0 6.341234 1.217024 -1.076644 54 1 0 6.221887 2.159024 -1.613513 55 1 0 6.629144 0.444814 -1.787083 56 17 0 7.765478 1.468089 0.015762 57 1 0 -6.765195 4.207728 0.210998 58 1 0 -5.970165 4.378837 1.617971 59 1 0 -5.365441 5.032257 0.259239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3780822 0.0735597 0.0681241 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2420450241 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000091 -0.000059 0.000012 Rot= 1.000000 -0.000029 -0.000000 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707774 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10410931D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73523695D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309913 -0.000233520 0.000031170 2 6 0.000301924 0.000323787 0.000275125 3 6 0.000005260 0.000058290 -0.000326960 4 6 0.000136020 0.000145790 0.000292040 5 6 0.000342165 0.000107608 0.000225185 6 6 -0.000240127 0.000135595 0.000043770 7 1 -0.000104724 -0.000127108 -0.000016860 8 1 -0.000156600 -0.000089554 -0.000017085 9 1 -0.000029410 -0.000109864 -0.000165715 10 1 0.000032205 0.000055229 -0.000104239 11 1 -0.000395598 -0.000125285 -0.000036197 12 1 -0.000006422 0.000041085 0.000007495 13 6 -0.000270981 -0.000842615 -0.000094044 14 1 0.000709685 0.000227957 -0.000061648 15 1 -0.000371384 0.000483983 0.000096924 16 1 -0.000003881 0.000021273 -0.000054709 17 6 0.000136946 -0.000030328 0.000207100 18 1 0.000062774 0.000165256 -0.000171081 19 1 -0.000050161 0.000033178 0.000020247 20 1 0.000021340 -0.000002870 -0.000052398 21 6 -0.000561058 0.000032795 0.000163584 22 1 0.000184857 -0.000205423 -0.000062004 23 1 0.000197890 0.000130018 -0.000292162 24 1 0.000147097 0.000016981 0.000125014 25 6 -0.000062764 0.000009161 0.000093056 26 1 0.000039662 -0.000038379 -0.000047004 27 1 -0.000011976 -0.000045033 0.000032121 28 6 -0.000125566 -0.000003599 -0.000077348 29 1 0.000026495 0.000161351 0.000049297 30 1 -0.000059271 -0.000106543 0.000097405 31 6 0.000099806 0.000098665 -0.000014835 32 1 0.000005515 -0.000096064 -0.000062134 33 6 0.000096748 -0.000024813 -0.000082141 34 6 -0.000024865 -0.000256803 0.000057662 35 1 0.000103432 0.000038071 0.000131983 36 1 -0.000158661 0.000068948 0.000106571 37 1 0.000012874 0.000154180 -0.000247465 38 6 -0.000047804 -0.000085403 -0.000080426 39 1 -0.000005774 -0.000087016 0.000071814 40 7 -0.000144044 0.000298444 0.000237891 41 1 0.000218779 -0.000161863 -0.000088561 42 1 0.000019518 0.000179453 0.000061116 43 6 -0.000014148 0.000029885 0.000071052 44 1 0.000001426 -0.000045143 -0.000022507 45 1 0.000002314 0.000041353 -0.000039582 46 6 -0.000020966 -0.000071007 -0.000007323 47 6 0.000083764 0.000280905 0.000086129 48 1 0.000221032 0.000054644 -0.000097658 49 1 -0.000005650 -0.000278617 0.000288733 50 1 -0.000288826 -0.000048130 -0.000277549 51 6 0.000156616 0.000020469 -0.000111535 52 1 -0.000006343 0.000066619 0.000040179 53 6 0.000011382 -0.000128897 -0.000120887 54 1 -0.000018342 -0.000063822 0.000029734 55 1 -0.000025821 0.000181818 0.000140803 56 17 0.000019658 -0.000030923 -0.000010797 57 1 0.000253459 0.000021786 0.000147757 58 1 0.000046590 -0.000064980 -0.000573550 59 1 -0.000176152 -0.000280973 0.000185447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842615 RMS 0.000177214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt352 Step number 1 out of a maximum of 20 Point Number: 352 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15360 NET REACTION COORDINATE UP TO THIS POINT = 55.46391 # OF POINTS ALONG THE PATH = 352 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.833626 0.672954 0.584037 2 6 0 -2.878948 -0.635333 0.150215 3 6 0 -3.535987 -1.075190 -1.054332 4 6 0 -3.419704 -0.229280 -2.242145 5 6 0 -4.278007 1.047912 -1.901675 6 6 0 -3.821367 1.653838 -0.590678 7 1 0 -1.938133 -0.138062 -0.112740 8 1 0 -2.388989 0.098818 -2.396389 9 1 0 -3.803745 -0.709696 -3.144012 10 1 0 -4.145821 1.740049 -2.736866 11 1 0 -5.337984 0.777372 -1.878591 12 1 0 -2.810804 2.063257 -0.707422 13 6 0 -3.153994 1.306001 1.796114 14 1 0 -2.120929 1.595553 1.582938 15 1 0 -3.712993 2.211991 2.053701 16 1 0 -3.165595 0.651977 2.669617 17 6 0 -5.252491 0.251356 0.958948 18 1 0 -5.262259 -0.497264 1.754098 19 1 0 -5.781903 1.131559 1.332785 20 1 0 -5.831724 -0.139880 0.119273 21 6 0 -4.429912 -2.240792 -1.093097 22 1 0 -3.807229 -3.077692 -1.455448 23 1 0 -4.817748 -2.532466 -0.118617 24 1 0 -5.229134 -2.123782 -1.827988 25 6 0 -2.642774 -1.662621 1.266486 26 1 0 -3.389387 -1.562423 2.058695 27 1 0 -2.763117 -2.676156 0.873104 28 6 0 -1.235055 -1.544450 1.881672 29 1 0 -1.128208 -0.575331 2.376529 30 1 0 -1.163719 -2.304490 2.669797 31 6 0 0.742743 -0.719527 0.647901 32 1 0 0.572355 0.209824 1.195011 33 6 0 -0.103839 -1.733828 0.897043 34 6 0 0.000806 -3.102029 0.282411 35 1 0 -0.853008 -3.323902 -0.370253 36 1 0 0.902964 -3.229316 -0.314451 37 1 0 0.003964 -3.873183 1.060135 38 6 0 1.949777 -0.695520 -0.238559 39 1 0 1.845426 0.120751 -0.965139 40 7 0 -5.840073 4.210975 0.625839 41 1 0 -4.476483 2.493703 -0.317205 42 1 0 2.036710 -1.616894 -0.818053 43 6 0 3.240253 -0.452674 0.569539 44 1 0 3.109865 0.440683 1.188936 45 1 0 3.380142 -1.295176 1.259107 46 6 0 4.474499 -0.295981 -0.283759 47 6 0 4.894031 -1.516044 -1.053990 48 1 0 5.886837 -1.425157 -1.494201 49 1 0 4.905078 -2.391190 -0.395155 50 1 0 4.192280 -1.738414 -1.866117 51 6 0 5.122129 0.879849 -0.299946 52 1 0 4.745160 1.685055 0.327714 53 6 0 6.342511 1.218311 -1.077451 54 1 0 6.222578 2.161189 -1.612200 55 1 0 6.631783 0.448582 -1.788995 56 17 0 7.766272 1.467684 0.015976 57 1 0 -6.766023 4.207624 0.211125 58 1 0 -5.972609 4.378585 1.617171 59 1 0 -5.366338 5.030221 0.260703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3780995 0.0735333 0.0681060 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1367531959 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000037 -0.000006 Rot= 1.000000 -0.000013 -0.000004 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707682 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10321469D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73527967D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387063 0.000323109 -0.000020737 2 6 -0.000329981 -0.000304290 -0.000268452 3 6 -0.000032811 -0.000166059 0.000274409 4 6 -0.000265903 -0.000125228 -0.000353349 5 6 -0.000412363 -0.000127771 -0.000210158 6 6 0.000329740 -0.000261686 -0.000112838 7 1 0.000094555 0.000149424 0.000025807 8 1 0.000221109 0.000133912 0.000032918 9 1 0.000025759 0.000131895 0.000230737 10 1 -0.000039089 -0.000040028 0.000099782 11 1 0.000490560 0.000149044 0.000038858 12 1 0.000005455 -0.000069717 0.000004809 13 6 0.000426865 0.000967931 0.000123746 14 1 -0.000949654 -0.000278815 0.000098959 15 1 0.000425078 -0.000609884 -0.000129326 16 1 0.000008956 -0.000006246 0.000067001 17 6 -0.000190976 0.000022297 -0.000330254 18 1 -0.000061821 -0.000211985 0.000229305 19 1 0.000056839 -0.000044332 -0.000018147 20 1 -0.000008891 0.000006810 0.000100271 21 6 0.000719397 0.000026102 -0.000271173 22 1 -0.000203360 0.000256773 0.000082374 23 1 -0.000257139 -0.000175888 0.000388396 24 1 -0.000180876 -0.000011778 -0.000136581 25 6 0.000081859 -0.000014509 -0.000130580 26 1 -0.000051440 0.000060325 0.000051172 27 1 0.000001272 0.000050606 -0.000039451 28 6 0.000132517 0.000025312 0.000072963 29 1 -0.000018678 -0.000161747 -0.000051911 30 1 0.000063794 0.000119174 -0.000109233 31 6 -0.000279818 -0.000162418 0.000238203 32 1 -0.000013744 -0.000079459 -0.000008395 33 6 0.000049717 0.000194420 0.000073103 34 6 -0.000086239 0.000240953 -0.000134231 35 1 0.000061308 -0.000029432 0.000029601 36 1 0.000014563 -0.000067550 -0.000071785 37 1 0.000033572 -0.000042721 0.000121714 38 6 0.000056388 0.000150397 0.000165182 39 1 0.000024572 0.000095565 -0.000083245 40 7 -0.000055800 -0.000436330 -0.000311125 41 1 -0.000325093 0.000221946 0.000104221 42 1 -0.000044588 -0.000295879 -0.000126864 43 6 0.000028885 -0.000022479 -0.000041669 44 1 0.000011231 0.000020391 0.000022310 45 1 -0.000014897 -0.000016587 0.000008253 46 6 0.000022824 0.000031808 -0.000042986 47 6 -0.000072246 -0.000221980 -0.000044573 48 1 -0.000135637 0.000010949 0.000111288 49 1 0.000021019 0.000119655 -0.000154641 50 1 0.000181360 0.000042226 0.000137351 51 6 -0.000084962 0.000042766 0.000047915 52 1 0.000010459 -0.000070934 -0.000054501 53 6 0.000033182 0.000123734 0.000104096 54 1 0.000020847 0.000086262 -0.000027510 55 1 0.000014867 -0.000163452 -0.000126529 56 17 0.000024745 -0.000007047 0.000010723 57 1 -0.000120693 -0.000007896 -0.000084511 58 1 -0.000075774 0.000048758 0.000588657 59 1 0.000232112 0.000381583 -0.000189368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967931 RMS 0.000208080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt353 Step number 1 out of a maximum of 20 Point Number: 353 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15714 NET REACTION COORDINATE UP TO THIS POINT = 55.62104 # OF POINTS ALONG THE PATH = 353 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.833171 0.674208 0.584192 2 6 0 -2.879355 -0.635150 0.149787 3 6 0 -3.535759 -1.075164 -1.054277 4 6 0 -3.419474 -0.228702 -2.242387 5 6 0 -4.277235 1.048354 -1.901779 6 6 0 -3.820504 1.654368 -0.590752 7 1 0 -1.938701 -0.136008 -0.112131 8 1 0 -2.388114 0.100415 -2.395371 9 1 0 -3.803693 -0.708303 -3.143662 10 1 0 -4.145752 1.741030 -2.736307 11 1 0 -5.335934 0.778812 -1.877273 12 1 0 -2.810123 2.064271 -0.706860 13 6 0 -3.154272 1.306915 1.797118 14 1 0 -2.123424 1.593507 1.583015 15 1 0 -3.710814 2.212229 2.054162 16 1 0 -3.166594 0.652911 2.670819 17 6 0 -5.252749 0.250542 0.957318 18 1 0 -5.263454 -0.499346 1.752419 19 1 0 -5.782400 1.130038 1.332196 20 1 0 -5.831780 -0.140068 0.117578 21 6 0 -4.428573 -2.241000 -1.093768 22 1 0 -3.806431 -3.076933 -1.456549 23 1 0 -4.819244 -2.534507 -0.119441 24 1 0 -5.227914 -2.124175 -1.829620 25 6 0 -2.643193 -1.661621 1.266508 26 1 0 -3.389475 -1.559444 2.059031 27 1 0 -2.765439 -2.674965 0.873544 28 6 0 -1.235131 -1.544849 1.881493 29 1 0 -1.128397 -0.576993 2.378197 30 1 0 -1.163128 -2.305966 2.668090 31 6 0 0.742653 -0.718089 0.650945 32 1 0 0.572672 0.209111 1.200849 33 6 0 -0.104364 -1.732088 0.896613 34 6 0 0.000395 -3.099254 0.280463 35 1 0 -0.865929 -3.331831 -0.350059 36 1 0 0.888548 -3.219124 -0.337946 37 1 0 0.030591 -3.868805 1.058987 38 6 0 1.949262 -0.693345 -0.236801 39 1 0 1.846080 0.125118 -0.961486 40 7 0 -5.842581 4.208520 0.626999 41 1 0 -4.478666 2.493605 -0.317372 42 1 0 2.032336 -1.614663 -0.818680 43 6 0 3.241799 -0.455374 0.569680 44 1 0 3.113907 0.436019 1.192479 45 1 0 3.381448 -1.300402 1.256082 46 6 0 4.475385 -0.297354 -0.284728 47 6 0 4.897945 -1.518426 -1.051482 48 1 0 5.881274 -1.416559 -1.510800 49 1 0 4.934404 -2.387498 -0.384563 50 1 0 4.184354 -1.758446 -1.848629 51 6 0 5.120848 0.879848 -0.302505 52 1 0 4.741712 1.684712 0.323997 53 6 0 6.341783 1.220323 -1.078749 54 1 0 6.222727 2.165063 -1.610767 55 1 0 6.630933 0.452126 -1.792532 56 17 0 7.765463 1.466253 0.015702 57 1 0 -6.767504 4.205798 0.209579 58 1 0 -5.978414 4.373429 1.619710 59 1 0 -5.367906 5.030353 0.265235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3782515 0.0735290 0.0681081 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1478881945 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000006 0.000003 0.000077 Rot= 1.000000 -0.000049 -0.000010 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707588 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10456256D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73555031D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353533 -0.000277077 0.000036247 2 6 0.000288314 0.000211387 0.000128514 3 6 0.000059114 0.000188971 -0.000104934 4 6 0.000313824 0.000146959 0.000298001 5 6 0.000350473 0.000126281 0.000119678 6 6 -0.000342845 0.000337647 0.000118742 7 1 -0.000093389 -0.000142407 -0.000029180 8 1 -0.000231983 -0.000140222 -0.000034036 9 1 -0.000027749 -0.000114382 -0.000215072 10 1 0.000024996 0.000009838 -0.000060417 11 1 -0.000418054 -0.000131835 -0.000029872 12 1 -0.000041896 0.000044251 -0.000004674 13 6 -0.000444233 -0.000682948 -0.000071545 14 1 0.000756207 0.000258051 -0.000070268 15 1 -0.000281338 0.000388824 0.000092113 16 1 -0.000004779 0.000020224 -0.000051163 17 6 0.000120016 0.000031799 0.000319204 18 1 0.000063469 0.000162618 -0.000170794 19 1 -0.000038314 0.000014052 -0.000007746 20 1 0.000000123 -0.000010474 -0.000106614 21 6 -0.000577534 -0.000088615 0.000186084 22 1 0.000131330 -0.000166594 -0.000039136 23 1 0.000241479 0.000152939 -0.000344435 24 1 0.000157004 0.000001407 0.000127287 25 6 -0.000034969 -0.000025340 0.000047031 26 1 0.000044900 -0.000032251 -0.000022121 27 1 0.000003021 -0.000017284 0.000029146 28 6 -0.000087440 0.000008287 0.000003629 29 1 0.000010842 0.000030139 0.000017256 30 1 -0.000022381 -0.000052055 0.000029953 31 6 0.000343552 0.000072805 -0.000269338 32 1 0.000016369 0.000237895 0.000081192 33 6 -0.000165419 -0.000219114 0.000051401 34 6 0.000138437 0.000186244 0.000099410 35 1 -0.000388901 -0.000077583 -0.000254488 36 1 0.000240396 0.000019816 -0.000114532 37 1 0.000001314 -0.000176975 0.000241109 38 6 -0.000018765 -0.000183973 -0.000134248 39 1 -0.000030293 -0.000055862 0.000046729 40 7 0.000238925 0.000554247 0.000321443 41 1 0.000343610 -0.000227551 -0.000072880 42 1 0.000051767 0.000302034 0.000143550 43 6 -0.000006466 -0.000016082 -0.000026413 44 1 -0.000016679 0.000011500 -0.000001930 45 1 0.000006310 -0.000029202 0.000042986 46 6 0.000001671 0.000011711 -0.000005285 47 6 0.000081766 -0.000333339 -0.000125033 48 1 -0.000333227 -0.000135909 0.000155146 49 1 -0.000058698 0.000406188 -0.000380021 50 1 0.000386944 0.000089929 0.000349683 51 6 -0.000052277 -0.000080071 -0.000027400 52 1 -0.000013384 0.000023678 0.000028507 53 6 -0.000039230 0.000009168 -0.000073296 54 1 -0.000020312 -0.000061937 0.000019472 55 1 -0.000004730 0.000039489 0.000022844 56 17 -0.000004884 -0.000044035 0.000015098 57 1 -0.000010173 0.000030975 -0.000020971 58 1 0.000074742 -0.000088175 -0.000557445 59 1 -0.000327040 -0.000518060 0.000253832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756207 RMS 0.000199965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt354 Step number 1 out of a maximum of 20 Point Number: 354 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15093 NET REACTION COORDINATE UP TO THIS POINT = 55.77197 # OF POINTS ALONG THE PATH = 354 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834953 0.673896 0.584049 2 6 0 -2.878585 -0.634066 0.150610 3 6 0 -3.534559 -1.074101 -1.054004 4 6 0 -3.417786 -0.227938 -2.241836 5 6 0 -4.277537 1.048438 -1.902157 6 6 0 -3.822685 1.654764 -0.590586 7 1 0 -1.938252 -0.135638 -0.111669 8 1 0 -2.387230 0.100794 -2.395213 9 1 0 -3.800684 -0.708614 -3.143999 10 1 0 -4.145338 1.740859 -2.737024 11 1 0 -5.337183 0.776780 -1.879936 12 1 0 -2.812364 2.064869 -0.706437 13 6 0 -3.156224 1.307033 1.796567 14 1 0 -2.123254 1.596491 1.583821 15 1 0 -3.714883 2.212731 2.054109 16 1 0 -3.168118 0.652779 2.669940 17 6 0 -5.253748 0.251008 0.957897 18 1 0 -5.263508 -0.498381 1.752420 19 1 0 -5.783835 1.130639 1.332134 20 1 0 -5.832262 -0.139852 0.117481 21 6 0 -4.427997 -2.240105 -1.094037 22 1 0 -3.805378 -3.076305 -1.457507 23 1 0 -4.816028 -2.532950 -0.119977 24 1 0 -5.227258 -2.122303 -1.828858 25 6 0 -2.642975 -1.660646 1.267512 26 1 0 -3.387854 -1.556947 2.060991 27 1 0 -2.767751 -2.674017 0.875574 28 6 0 -1.234187 -1.545995 1.881281 29 1 0 -1.126337 -0.579332 2.380087 30 1 0 -1.162272 -2.309006 2.666167 31 6 0 0.743196 -0.717465 0.649019 32 1 0 0.573630 0.210635 1.199057 33 6 0 -0.103986 -1.731962 0.895150 34 6 0 0.002620 -3.099364 0.279993 35 1 0 -0.882493 -3.349172 -0.319564 36 1 0 0.872114 -3.206667 -0.367936 37 1 0 0.071924 -3.865346 1.061297 38 6 0 1.950210 -0.691572 -0.237674 39 1 0 1.847713 0.129142 -0.959607 40 7 0 -5.845184 4.207893 0.627653 41 1 0 -4.478777 2.493763 -0.317377 42 1 0 2.035119 -1.610134 -0.821897 43 6 0 3.241972 -0.456313 0.570628 44 1 0 3.114462 0.434419 1.194560 45 1 0 3.380230 -1.302610 1.256010 46 6 0 4.475816 -0.298200 -0.283256 47 6 0 4.900093 -1.518710 -1.050179 48 1 0 5.889518 -1.422114 -1.494360 49 1 0 4.921228 -2.390419 -0.389084 50 1 0 4.198062 -1.749867 -1.857809 51 6 0 5.120053 0.879538 -0.301833 52 1 0 4.740419 1.684551 0.324326 53 6 0 6.340454 1.220150 -1.078867 54 1 0 6.220987 2.165202 -1.609989 55 1 0 6.628730 0.452547 -1.793581 56 17 0 7.765224 1.464813 0.014883 57 1 0 -6.769382 4.204889 0.208112 58 1 0 -5.982514 4.374069 1.618760 59 1 0 -5.369540 5.027106 0.265721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783722 0.0735216 0.0681042 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1121973256 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000052 0.000054 0.000018 Rot= 1.000000 -0.000019 -0.000002 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707394 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10741481D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73643700D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319965 0.000275135 -0.000053903 2 6 -0.000299776 -0.000163802 -0.000060768 3 6 -0.000042123 -0.000175188 0.000048537 4 6 -0.000329167 -0.000136666 -0.000257324 5 6 -0.000372268 -0.000131866 -0.000117330 6 6 0.000380042 -0.000382454 -0.000171988 7 1 0.000114692 0.000137106 0.000039096 8 1 0.000267292 0.000149196 0.000033025 9 1 0.000017043 0.000112835 0.000210279 10 1 -0.000035546 -0.000021832 0.000062676 11 1 0.000444567 0.000154451 0.000030724 12 1 0.000027953 -0.000024125 -0.000001123 13 6 0.000513574 0.000675376 0.000092720 14 1 -0.000814071 -0.000251002 0.000088712 15 1 0.000241676 -0.000403767 -0.000093111 16 1 0.000017973 0.000016176 0.000054753 17 6 -0.000169370 -0.000004926 -0.000329482 18 1 -0.000060448 -0.000175324 0.000199624 19 1 0.000054131 -0.000046867 -0.000014115 20 1 0.000010771 0.000017646 0.000131581 21 6 0.000610665 0.000119193 -0.000234955 22 1 -0.000131439 0.000183656 0.000048458 23 1 -0.000257467 -0.000168416 0.000374835 24 1 -0.000160723 -0.000017455 -0.000111711 25 6 0.000012221 0.000048370 0.000010151 26 1 -0.000028476 0.000004019 0.000012806 27 1 0.000009591 -0.000003519 -0.000014777 28 6 0.000049031 -0.000053575 -0.000041843 29 1 0.000003858 0.000046657 0.000000310 30 1 0.000002693 -0.000002752 0.000012797 31 6 -0.000248071 0.000057339 0.000183610 32 1 -0.000015495 -0.000235868 -0.000105405 33 6 0.000161126 0.000174474 -0.000115367 34 6 -0.000121630 -0.000391432 -0.000048950 35 1 0.000502103 0.000098282 0.000248329 36 1 -0.000257968 -0.000030093 0.000196104 37 1 -0.000067038 0.000259061 -0.000362400 38 6 0.000008984 0.000239062 0.000091085 39 1 0.000029975 0.000038122 -0.000046525 40 7 -0.000468573 -0.000660929 -0.000242761 41 1 -0.000367122 0.000292286 0.000107819 42 1 -0.000036508 -0.000268929 -0.000139718 43 6 0.000047566 -0.000018828 0.000045227 44 1 0.000005587 -0.000025330 -0.000021907 45 1 -0.000004907 0.000055458 -0.000047392 46 6 0.000024558 -0.000002512 0.000039319 47 6 0.000023485 0.000447404 0.000228150 48 1 0.000469299 0.000067961 -0.000182645 49 1 -0.000044398 -0.000445732 0.000426172 50 1 -0.000449690 -0.000054831 -0.000447067 51 6 0.000016075 0.000019185 0.000011815 52 1 0.000020227 -0.000016047 -0.000011661 53 6 -0.000024655 0.000000439 0.000047208 54 1 0.000008996 0.000014830 -0.000011636 55 1 0.000004231 -0.000003371 0.000020911 56 17 -0.000060431 -0.000039553 -0.000056628 57 1 0.000191236 0.000013748 0.000084755 58 1 -0.000068774 0.000045933 0.000405044 59 1 0.000324948 0.000593591 -0.000244140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814071 RMS 0.000217246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt355 Step number 1 out of a maximum of 20 Point Number: 355 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15466 NET REACTION COORDINATE UP TO THIS POINT = 55.92663 # OF POINTS ALONG THE PATH = 355 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834163 0.674892 0.584256 2 6 0 -2.879220 -0.633876 0.150909 3 6 0 -3.534596 -1.074198 -1.053831 4 6 0 -3.417816 -0.227726 -2.241803 5 6 0 -4.276703 1.048831 -1.902004 6 6 0 -3.821312 1.655181 -0.590693 7 1 0 -1.938498 -0.134346 -0.110371 8 1 0 -2.386357 0.102016 -2.393803 9 1 0 -3.800948 -0.707613 -3.143413 10 1 0 -4.144990 1.741410 -2.736563 11 1 0 -5.335254 0.778845 -1.878281 12 1 0 -2.811277 2.066270 -0.706107 13 6 0 -3.156122 1.308200 1.797591 14 1 0 -2.125320 1.595286 1.583867 15 1 0 -3.713692 2.213342 2.054053 16 1 0 -3.168238 0.654433 2.671469 17 6 0 -5.253768 0.250525 0.956738 18 1 0 -5.264522 -0.499461 1.751801 19 1 0 -5.783974 1.129742 1.331377 20 1 0 -5.832236 -0.140190 0.116719 21 6 0 -4.427119 -2.240286 -1.093985 22 1 0 -3.804766 -3.075828 -1.457517 23 1 0 -4.817773 -2.534532 -0.119810 24 1 0 -5.226630 -2.123219 -1.829549 25 6 0 -2.642809 -1.660215 1.267743 26 1 0 -3.387376 -1.556760 2.061622 27 1 0 -2.767244 -2.673671 0.875795 28 6 0 -1.233538 -1.544806 1.880397 29 1 0 -1.125378 -0.576806 2.377071 30 1 0 -1.161389 -2.306194 2.666969 31 6 0 0.742022 -0.717515 0.645759 32 1 0 0.570194 0.210709 1.193411 33 6 0 -0.103409 -1.732540 0.894218 34 6 0 0.004340 -3.101789 0.282831 35 1 0 -0.876027 -3.351004 -0.321401 36 1 0 0.876687 -3.211969 -0.359816 37 1 0 0.067575 -3.866272 1.064541 38 6 0 1.950138 -0.692348 -0.239921 39 1 0 1.848813 0.126975 -0.963820 40 7 0 -5.846438 4.206755 0.629082 41 1 0 -4.480392 2.493986 -0.317414 42 1 0 2.035540 -1.613011 -0.822485 43 6 0 3.240710 -0.455033 0.569967 44 1 0 3.111588 0.436518 1.192175 45 1 0 3.378444 -1.300053 1.256700 46 6 0 4.475634 -0.297756 -0.282033 47 6 0 4.898399 -1.517826 -1.051042 48 1 0 5.904591 -1.437171 -1.462366 49 1 0 4.879120 -2.398630 -0.400064 50 1 0 4.216432 -1.723021 -1.884397 51 6 0 5.120605 0.879455 -0.300281 52 1 0 4.742006 1.685013 0.325730 53 6 0 6.340703 1.217925 -1.078256 54 1 0 6.221349 2.161349 -1.612401 55 1 0 6.628622 0.448064 -1.790571 56 17 0 7.765052 1.465135 0.014723 57 1 0 -6.771144 4.203464 0.211951 58 1 0 -5.982488 4.370982 1.621782 59 1 0 -5.373154 5.030197 0.268020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783804 0.0735280 0.0681085 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1207165656 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000049 -0.000024 0.000034 Rot= 1.000000 -0.000036 -0.000002 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707759 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10755623D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73501288D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282247 -0.000253649 0.000139013 2 6 0.000286807 0.000193834 -0.000014788 3 6 0.000077638 0.000174152 0.000031632 4 6 0.000392332 0.000185081 0.000266204 5 6 0.000391122 0.000144829 0.000109549 6 6 -0.000411783 0.000437902 0.000195231 7 1 -0.000166417 -0.000158125 -0.000041507 8 1 -0.000325166 -0.000162770 -0.000033312 9 1 -0.000020825 -0.000106043 -0.000205598 10 1 0.000031338 0.000023363 -0.000059138 11 1 -0.000444206 -0.000167416 -0.000028760 12 1 -0.000058933 -0.000010052 0.000008053 13 6 -0.000558036 -0.000581346 -0.000105406 14 1 0.000738544 0.000281664 -0.000074558 15 1 -0.000168874 0.000264180 0.000078205 16 1 -0.000027026 0.000008743 -0.000056384 17 6 0.000170349 0.000028986 0.000332368 18 1 0.000075499 0.000176361 -0.000191744 19 1 -0.000046369 0.000035005 0.000005358 20 1 -0.000011201 -0.000031357 -0.000132635 21 6 -0.000540819 -0.000127526 0.000245518 22 1 0.000104631 -0.000131152 -0.000023153 23 1 0.000268099 0.000165198 -0.000378468 24 1 0.000145974 0.000013974 0.000086171 25 6 0.000016822 -0.000022897 -0.000009515 26 1 0.000007883 0.000001947 -0.000006866 27 1 -0.000002094 0.000002935 0.000005041 28 6 0.000029672 0.000041316 0.000031370 29 1 -0.000016568 -0.000108533 -0.000029397 30 1 0.000019331 0.000047120 -0.000042804 31 6 0.000125143 -0.000150671 -0.000201836 32 1 0.000008165 0.000222412 0.000093124 33 6 -0.000138251 -0.000171098 0.000069582 34 6 0.000231562 0.000308022 -0.000017497 35 1 -0.000303670 -0.000038169 -0.000194410 36 1 0.000123038 -0.000008654 0.000000901 37 1 0.000000946 -0.000133374 0.000226097 38 6 -0.000018251 -0.000203477 -0.000136963 39 1 -0.000031832 -0.000051500 0.000029850 40 7 0.000639080 0.000888853 0.000239063 41 1 0.000400077 -0.000326745 -0.000122149 42 1 0.000029439 0.000234587 0.000131195 43 6 -0.000075504 0.000000967 -0.000031743 44 1 -0.000007522 0.000048252 0.000025740 45 1 -0.000001571 -0.000040002 0.000044726 46 6 -0.000005717 -0.000010844 -0.000020933 47 6 -0.000068758 -0.000217633 -0.000047978 48 1 -0.000210588 0.000026432 0.000069376 49 1 0.000047961 0.000177438 -0.000184421 50 1 0.000150967 0.000007055 0.000167806 51 6 -0.000018453 0.000015610 0.000036981 52 1 -0.000006499 -0.000008450 -0.000011539 53 6 0.000015537 0.000010010 -0.000001217 54 1 0.000002614 -0.000002214 0.000004338 55 1 -0.000002174 -0.000051287 -0.000052202 56 17 0.000099406 0.000022679 0.000027298 57 1 -0.000284111 -0.000004615 -0.000149195 58 1 0.000068168 -0.000100955 -0.000448572 59 1 -0.000444677 -0.000808352 0.000354898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888853 RMS 0.000209258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt356 Step number 1 out of a maximum of 20 Point Number: 356 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15379 NET REACTION COORDINATE UP TO THIS POINT = 56.08043 # OF POINTS ALONG THE PATH = 356 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834924 0.673697 0.584604 2 6 0 -2.878147 -0.633554 0.150157 3 6 0 -3.533868 -1.073339 -1.054374 4 6 0 -3.417006 -0.226787 -2.241921 5 6 0 -4.277415 1.049010 -1.901693 6 6 0 -3.823085 1.655022 -0.589707 7 1 0 -1.938268 -0.134570 -0.112109 8 1 0 -2.386689 0.102405 -2.395061 9 1 0 -3.799575 -0.707186 -3.144393 10 1 0 -4.145415 1.741941 -2.736164 11 1 0 -5.336938 0.776569 -1.879748 12 1 0 -2.812831 2.065138 -0.705370 13 6 0 -3.156941 1.306864 1.797184 14 1 0 -2.124435 1.597988 1.584467 15 1 0 -3.716445 2.211433 2.055597 16 1 0 -3.167873 0.652004 2.670131 17 6 0 -5.253505 0.250030 0.958064 18 1 0 -5.263041 -0.499306 1.752565 19 1 0 -5.784052 1.129420 1.332156 20 1 0 -5.831620 -0.141204 0.117489 21 6 0 -4.426898 -2.239547 -1.094617 22 1 0 -3.803997 -3.075463 -1.457966 23 1 0 -4.814828 -2.532548 -0.120611 24 1 0 -5.226012 -2.121995 -1.829789 25 6 0 -2.641626 -1.660929 1.266151 26 1 0 -3.387618 -1.559716 2.058982 27 1 0 -2.763404 -2.674174 0.872706 28 6 0 -1.233450 -1.543633 1.880420 29 1 0 -1.126641 -0.575433 2.376102 30 1 0 -1.160805 -2.303814 2.667745 31 6 0 0.742159 -0.717280 0.645407 32 1 0 0.570886 0.213003 1.191130 33 6 0 -0.103040 -1.732049 0.895488 34 6 0 0.005000 -3.100862 0.283928 35 1 0 -0.858004 -3.334991 -0.351785 36 1 0 0.897636 -3.222991 -0.327473 37 1 0 0.029594 -3.867915 1.065644 38 6 0 1.950182 -0.694130 -0.239986 39 1 0 1.847585 0.121826 -0.967374 40 7 0 -5.848651 4.206164 0.630036 41 1 0 -4.479314 2.493626 -0.316500 42 1 0 2.037978 -1.616224 -0.818659 43 6 0 3.239248 -0.451657 0.570206 44 1 0 3.108661 0.442579 1.188579 45 1 0 3.377133 -1.293762 1.260786 46 6 0 4.474594 -0.296921 -0.281585 47 6 0 4.894370 -1.517480 -1.051742 48 1 0 5.904865 -1.441992 -1.452685 49 1 0 4.862216 -2.401343 -0.405959 50 1 0 4.219359 -1.712814 -1.892900 51 6 0 5.121853 0.879156 -0.300027 52 1 0 4.744423 1.685668 0.325327 53 6 0 6.342578 1.214981 -1.078411 54 1 0 6.224031 2.156937 -1.615434 55 1 0 6.630013 0.442513 -1.788503 56 17 0 7.766830 1.465006 0.014386 57 1 0 -6.774052 4.201069 0.212160 58 1 0 -5.983921 4.371697 1.621677 59 1 0 -5.375094 5.025331 0.266809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785357 0.0735162 0.0681043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.2373778099 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000052 -0.000026 -0.000063 Rot= 1.000000 -0.000015 0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707811 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10417780D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73501970D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237708 0.000270421 -0.000196385 2 6 -0.000289749 -0.000171185 0.000091849 3 6 -0.000072441 -0.000175946 -0.000115195 4 6 -0.000427796 -0.000175151 -0.000273862 5 6 -0.000424647 -0.000150460 -0.000078530 6 6 0.000444598 -0.000527067 -0.000260832 7 1 0.000203422 0.000172502 0.000036025 8 1 0.000339948 0.000167369 0.000039105 9 1 0.000011015 0.000117467 0.000222242 10 1 -0.000046556 -0.000024292 0.000057821 11 1 0.000480280 0.000193591 0.000026046 12 1 0.000064438 0.000029173 -0.000003845 13 6 0.000679093 0.000537135 0.000166396 14 1 -0.000800245 -0.000273431 0.000096625 15 1 0.000123278 -0.000247521 -0.000073231 16 1 0.000037143 0.000014749 0.000053853 17 6 -0.000207800 -0.000017429 -0.000363588 18 1 -0.000063547 -0.000201628 0.000227934 19 1 0.000034049 -0.000043479 -0.000012355 20 1 0.000020950 0.000037000 0.000157830 21 6 0.000541263 0.000152892 -0.000318165 22 1 -0.000093547 0.000133772 0.000031726 23 1 -0.000284095 -0.000177373 0.000391900 24 1 -0.000126970 -0.000027647 -0.000048834 25 6 -0.000005726 -0.000011775 -0.000012808 26 1 0.000005142 -0.000001994 -0.000000348 27 1 0.000005766 0.000002637 -0.000000837 28 6 -0.000073761 -0.000010910 -0.000046853 29 1 0.000027521 0.000141954 0.000039834 30 1 -0.000037057 -0.000089368 0.000059947 31 6 -0.000010004 0.000221179 0.000076611 32 1 0.000009762 -0.000221027 -0.000077731 33 6 0.000124807 0.000144001 -0.000039154 34 6 -0.000247565 -0.000136196 0.000236431 35 1 0.000006633 -0.000015645 -0.000036195 36 1 0.000186161 0.000013297 -0.000208637 37 1 -0.000017036 -0.000061298 0.000011760 38 6 -0.000004994 0.000128217 0.000083800 39 1 0.000013605 0.000026554 -0.000001347 40 7 -0.001006493 -0.001119506 -0.000135399 41 1 -0.000443518 0.000384196 0.000152735 42 1 -0.000025398 -0.000160877 -0.000084058 43 6 0.000057062 0.000096080 0.000024504 44 1 0.000007246 -0.000059766 -0.000032184 45 1 0.000010831 0.000040060 -0.000031723 46 6 -0.000011994 0.000050043 0.000043272 47 6 -0.000048003 0.000039127 -0.000053950 48 1 -0.000018983 -0.000041094 -0.000031622 49 1 0.000031134 0.000091454 -0.000033458 50 1 0.000060422 -0.000021032 0.000103744 51 6 0.000008409 -0.000099995 -0.000018642 52 1 -0.000000074 0.000023258 0.000025265 53 6 0.000017440 -0.000108229 -0.000052217 54 1 -0.000010115 -0.000039737 0.000017218 55 1 0.000009099 0.000094548 0.000059892 56 17 0.000010748 -0.000020256 -0.000029630 57 1 0.000541925 0.000046040 0.000273757 58 1 -0.000066536 0.000073874 0.000234816 59 1 0.000513751 0.000988721 -0.000371321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119506 RMS 0.000232904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt357 Step number 1 out of a maximum of 20 Point Number: 357 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15601 NET REACTION COORDINATE UP TO THIS POINT = 56.23643 # OF POINTS ALONG THE PATH = 357 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834508 0.674460 0.584373 2 6 0 -2.878681 -0.633435 0.149939 3 6 0 -3.534084 -1.073503 -1.055105 4 6 0 -3.418394 -0.226422 -2.242562 5 6 0 -4.277485 1.049728 -1.901466 6 6 0 -3.821912 1.655351 -0.590010 7 1 0 -1.938078 -0.133319 -0.111093 8 1 0 -2.387229 0.103723 -2.395071 9 1 0 -3.802088 -0.705848 -3.144094 10 1 0 -4.146251 1.742871 -2.735669 11 1 0 -5.335991 0.779477 -1.877620 12 1 0 -2.811937 2.066861 -0.705224 13 6 0 -3.156995 1.307497 1.798430 14 1 0 -2.126229 1.595863 1.585144 15 1 0 -3.715855 2.212186 2.055185 16 1 0 -3.168692 0.653295 2.672041 17 6 0 -5.253966 0.249481 0.956715 18 1 0 -5.264284 -0.500180 1.752086 19 1 0 -5.784891 1.128506 1.330972 20 1 0 -5.832068 -0.141932 0.116821 21 6 0 -4.425737 -2.240328 -1.095212 22 1 0 -3.802500 -3.075785 -1.457893 23 1 0 -4.816155 -2.534368 -0.120939 24 1 0 -5.225150 -2.124240 -1.830831 25 6 0 -2.641516 -1.661264 1.265223 26 1 0 -3.388651 -1.562354 2.057264 27 1 0 -2.760226 -2.674366 0.870414 28 6 0 -1.234172 -1.541739 1.880817 29 1 0 -1.127891 -0.571836 2.374265 30 1 0 -1.162459 -2.300589 2.669909 31 6 0 0.743113 -0.717750 0.646906 32 1 0 0.572182 0.211348 1.193316 33 6 0 -0.102791 -1.731960 0.896810 34 6 0 0.002341 -3.101297 0.284344 35 1 0 -0.843617 -3.318559 -0.381826 36 1 0 0.913683 -3.235528 -0.299752 37 1 0 -0.011359 -3.872028 1.064331 38 6 0 1.950516 -0.695510 -0.239026 39 1 0 1.846853 0.118430 -0.968590 40 7 0 -5.850021 4.204104 0.631259 41 1 0 -4.481305 2.493875 -0.316161 42 1 0 2.037460 -1.619548 -0.815472 43 6 0 3.239834 -0.450121 0.569730 44 1 0 3.108680 0.445366 1.185930 45 1 0 3.378710 -1.290251 1.262426 46 6 0 4.474697 -0.296308 -0.282681 47 6 0 4.893952 -1.517205 -1.051901 48 1 0 5.895704 -1.434879 -1.471010 49 1 0 4.882452 -2.396122 -0.400041 50 1 0 4.207347 -1.725907 -1.878996 51 6 0 5.123086 0.878979 -0.300886 52 1 0 4.746783 1.685834 0.324992 53 6 0 6.344004 1.214388 -1.078996 54 1 0 6.225280 2.156033 -1.616225 55 1 0 6.632684 0.442500 -1.788583 56 17 0 7.767468 1.464941 0.014354 57 1 0 -6.775426 4.199361 0.216946 58 1 0 -5.984073 4.367807 1.623949 59 1 0 -5.379583 5.029711 0.269858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785406 0.0735020 0.0680952 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1350646517 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000095 0.000009 0.000048 Rot= 1.000000 -0.000030 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707180 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10326699D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73463873D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144083 -0.000256279 0.000250479 2 6 0.000220431 0.000125012 -0.000168586 3 6 0.000058292 0.000165516 0.000141757 4 6 0.000350502 0.000207230 0.000260265 5 6 0.000371386 0.000146135 0.000047399 6 6 -0.000423087 0.000561762 0.000260564 7 1 -0.000225785 -0.000160896 -0.000024572 8 1 -0.000274549 -0.000132934 -0.000042894 9 1 -0.000022776 -0.000124109 -0.000250411 10 1 0.000033759 0.000012630 -0.000045431 11 1 -0.000424002 -0.000171365 -0.000023270 12 1 -0.000108605 -0.000034330 0.000003332 13 6 -0.000608441 -0.000390227 -0.000158009 14 1 0.000592613 0.000247124 -0.000059898 15 1 -0.000027770 0.000086490 0.000044968 16 1 -0.000044454 0.000005163 -0.000097442 17 6 0.000175978 0.000008539 0.000343159 18 1 0.000064715 0.000170311 -0.000193980 19 1 -0.000004037 0.000009722 -0.000011237 20 1 -0.000026984 -0.000042333 -0.000153271 21 6 -0.000396185 -0.000162831 0.000262952 22 1 0.000048103 -0.000053279 -0.000005218 23 1 0.000244238 0.000146006 -0.000340867 24 1 0.000096392 0.000018439 0.000023398 25 6 0.000004159 0.000033231 -0.000011262 26 1 -0.000004819 -0.000003259 0.000002035 27 1 -0.000017313 -0.000012363 0.000021151 28 6 0.000062523 0.000077506 0.000059307 29 1 -0.000030693 -0.000159410 -0.000033463 30 1 0.000038302 0.000079184 -0.000062395 31 6 -0.000024640 -0.000229564 -0.000006029 32 1 -0.000005209 0.000235972 0.000075144 33 6 -0.000119702 -0.000119398 0.000093294 34 6 0.000149523 -0.000514859 -0.000329644 35 1 0.000568287 0.000082993 0.000471259 36 1 -0.000843694 0.000071818 0.000511830 37 1 0.000086761 0.000515172 -0.000640952 38 6 0.000007514 -0.000144824 -0.000045941 39 1 -0.000000065 -0.000001955 0.000004452 40 7 0.001268148 0.001312687 0.000019414 41 1 0.000444210 -0.000368561 -0.000145354 42 1 0.000016168 0.000086838 0.000019493 43 6 0.000004755 -0.000006971 -0.000000428 44 1 0.000013033 0.000012986 0.000020204 45 1 0.000007778 -0.000018530 -0.000015994 46 6 0.000019903 0.000036434 -0.000010424 47 6 -0.000009006 0.000308788 0.000180684 48 1 0.000419383 0.000062236 -0.000156441 49 1 -0.000027753 -0.000372274 0.000340688 50 1 -0.000370658 -0.000070463 -0.000367083 51 6 0.000015490 0.000095825 0.000011345 52 1 0.000000818 -0.000058802 -0.000049965 53 6 0.000016930 0.000074862 0.000092690 54 1 0.000005080 0.000072415 -0.000021759 55 1 -0.000011661 -0.000129183 -0.000097617 56 17 0.000079105 0.000012070 0.000030567 57 1 -0.000697462 -0.000026190 -0.000393404 58 1 0.000046635 -0.000101232 -0.000084360 59 1 -0.000637478 -0.001214673 0.000455770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312687 RMS 0.000277669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt358 Step number 1 out of a maximum of 20 Point Number: 358 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15497 NET REACTION COORDINATE UP TO THIS POINT = 56.39140 # OF POINTS ALONG THE PATH = 358 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.835685 0.673584 0.584232 2 6 0 -2.878646 -0.633438 0.149544 3 6 0 -3.533762 -1.072862 -1.055446 4 6 0 -3.417144 -0.225409 -2.242518 5 6 0 -4.278256 1.049841 -1.901771 6 6 0 -3.824247 1.655650 -0.589487 7 1 0 -1.938701 -0.133803 -0.111922 8 1 0 -2.386634 0.104881 -2.394839 9 1 0 -3.799105 -0.705371 -3.145602 10 1 0 -4.146715 1.743087 -2.735930 11 1 0 -5.337394 0.777337 -1.879609 12 1 0 -2.814415 2.066951 -0.704873 13 6 0 -3.158458 1.306638 1.797407 14 1 0 -2.126635 1.597934 1.584939 15 1 0 -3.718221 2.210467 2.056197 16 1 0 -3.169169 0.651265 2.669881 17 6 0 -5.254306 0.248701 0.956964 18 1 0 -5.264005 -0.501211 1.751113 19 1 0 -5.785082 1.127539 1.331577 20 1 0 -5.832095 -0.142095 0.116061 21 6 0 -4.425730 -2.239852 -1.096597 22 1 0 -3.802092 -3.075046 -1.459693 23 1 0 -4.814619 -2.533660 -0.122868 24 1 0 -5.224630 -2.123096 -1.832373 25 6 0 -2.642229 -1.660732 1.265693 26 1 0 -3.389711 -1.561145 2.057291 27 1 0 -2.761472 -2.674184 0.871887 28 6 0 -1.235153 -1.541592 1.882171 29 1 0 -1.129384 -0.572699 2.376880 30 1 0 -1.163501 -2.301046 2.670408 31 6 0 0.743876 -0.717825 0.649832 32 1 0 0.574491 0.212268 1.196544 33 6 0 -0.103676 -1.731254 0.898613 34 6 0 -0.000014 -3.099076 0.283117 35 1 0 -0.849166 -3.316657 -0.376039 36 1 0 0.905461 -3.229154 -0.306880 37 1 0 -0.005349 -3.871095 1.059162 38 6 0 1.950893 -0.695698 -0.237440 39 1 0 1.846948 0.119636 -0.965458 40 7 0 -5.851757 4.204218 0.631955 41 1 0 -4.481555 2.493561 -0.315527 42 1 0 2.036210 -1.618506 -0.815646 43 6 0 3.242170 -0.452535 0.569353 44 1 0 3.112565 0.441252 1.188244 45 1 0 3.382308 -1.294456 1.259522 46 6 0 4.476211 -0.296617 -0.284416 47 6 0 4.896928 -1.518436 -1.051106 48 1 0 5.884647 -1.423456 -1.502047 49 1 0 4.921110 -2.389201 -0.386808 50 1 0 4.188724 -1.751322 -1.854538 51 6 0 5.123243 0.879473 -0.302504 52 1 0 4.745382 1.685267 0.323441 53 6 0 6.344400 1.216824 -1.079608 54 1 0 6.226145 2.160183 -1.614215 55 1 0 6.632281 0.446134 -1.791495 56 17 0 7.768529 1.464189 0.014059 57 1 0 -6.776546 4.200120 0.212218 58 1 0 -5.988775 4.367403 1.624258 59 1 0 -5.377558 5.023965 0.271025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785733 0.0734746 0.0680761 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0549014551 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000017 -0.000009 -0.000033 Rot= 1.000000 -0.000022 -0.000003 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707751 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10333778D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73562498D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109430 0.000215365 -0.000133470 2 6 -0.000149276 -0.000048990 0.000130618 3 6 -0.000061730 -0.000170519 -0.000133431 4 6 -0.000234307 -0.000101060 -0.000259762 5 6 -0.000225404 -0.000075571 -0.000000656 6 6 0.000322070 -0.000463359 -0.000231777 7 1 0.000136833 0.000108455 0.000023120 8 1 0.000094974 0.000062771 0.000041965 9 1 0.000047257 0.000137025 0.000287896 10 1 -0.000023605 0.000012918 0.000009996 11 1 0.000272971 0.000091352 0.000004824 12 1 0.000053106 -0.000003793 0.000009209 13 6 0.000435073 0.000181779 0.000107654 14 1 -0.000400167 -0.000137555 0.000035157 15 1 -0.000014102 -0.000045925 -0.000037977 16 1 0.000023383 -0.000010164 0.000094400 17 6 -0.000098062 -0.000028497 -0.000271888 18 1 -0.000026541 -0.000141138 0.000149766 19 1 -0.000042789 0.000034806 0.000014688 20 1 0.000012403 0.000020584 0.000111752 21 6 0.000257382 0.000174777 -0.000212826 22 1 -0.000005706 0.000034241 0.000011483 23 1 -0.000158508 -0.000104231 0.000234195 24 1 -0.000036732 -0.000000512 0.000008937 25 6 0.000008810 -0.000036097 -0.000037519 26 1 -0.000003765 0.000024189 0.000007673 27 1 0.000001510 0.000017578 -0.000027756 28 6 -0.000019794 -0.000022191 -0.000039881 29 1 0.000030696 0.000086326 0.000014054 30 1 -0.000013534 -0.000039485 0.000027067 31 6 -0.000038876 0.000110036 0.000121620 32 1 0.000006889 -0.000257680 -0.000080304 33 6 0.000152335 0.000196282 -0.000044552 34 6 -0.000112721 0.000467240 0.000022814 35 1 -0.000265908 -0.000092936 -0.000192647 36 1 0.000387180 -0.000096979 -0.000316987 37 1 0.000010307 -0.000272627 0.000408872 38 6 -0.000049433 0.000050681 0.000084084 39 1 -0.000015643 -0.000014505 0.000014501 40 7 -0.001236675 -0.001138913 0.000160445 41 1 -0.000330588 0.000259162 0.000082877 42 1 -0.000012315 -0.000033770 -0.000004958 43 6 -0.000013303 -0.000047421 -0.000011403 44 1 -0.000023474 0.000041809 0.000026218 45 1 -0.000008674 -0.000034490 0.000025755 46 6 -0.000005291 -0.000108657 -0.000061657 47 6 0.000067714 -0.000197212 -0.000092110 48 1 -0.000221458 0.000000627 0.000156693 49 1 -0.000010990 0.000116831 -0.000130397 50 1 0.000164579 0.000058977 0.000117224 51 6 0.000073633 0.000013591 -0.000079239 52 1 -0.000016160 0.000070140 0.000035981 53 6 0.000023052 -0.000048698 -0.000119074 54 1 -0.000000155 -0.000040122 0.000017532 55 1 0.000001869 0.000148448 0.000105325 56 17 -0.000037752 -0.000051533 -0.000025802 57 1 0.000686708 0.000034305 0.000387230 58 1 -0.000013721 0.000053314 -0.000225159 59 1 0.000546993 0.001041024 -0.000320395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236675 RMS 0.000216758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt359 Step number 1 out of a maximum of 20 Point Number: 359 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15068 NET REACTION COORDINATE UP TO THIS POINT = 56.54209 # OF POINTS ALONG THE PATH = 359 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.835691 0.674589 0.584310 2 6 0 -2.878953 -0.632484 0.150089 3 6 0 -3.533525 -1.072658 -1.055406 4 6 0 -3.417623 -0.225226 -2.242561 5 6 0 -4.277652 1.050223 -1.901681 6 6 0 -3.823150 1.655598 -0.589846 7 1 0 -1.938438 -0.132138 -0.110331 8 1 0 -2.386896 0.105183 -2.394817 9 1 0 -3.800711 -0.704703 -3.143995 10 1 0 -4.146260 1.743730 -2.735673 11 1 0 -5.336189 0.778784 -1.878826 12 1 0 -2.813333 2.067404 -0.704548 13 6 0 -3.158692 1.307520 1.798547 14 1 0 -2.127390 1.596044 1.585884 15 1 0 -3.717860 2.212431 2.055001 16 1 0 -3.170997 0.653185 2.672085 17 6 0 -5.254875 0.248877 0.956080 18 1 0 -5.264938 -0.501060 1.751059 19 1 0 -5.786863 1.127602 1.330304 20 1 0 -5.832343 -0.142800 0.115733 21 6 0 -4.424986 -2.239454 -1.096579 22 1 0 -3.801268 -3.074549 -1.459797 23 1 0 -4.815456 -2.534220 -0.122773 24 1 0 -5.223939 -2.122653 -1.832420 25 6 0 -2.642542 -1.659915 1.265856 26 1 0 -3.388781 -1.558650 2.058468 27 1 0 -2.764233 -2.673000 0.872173 28 6 0 -1.234657 -1.542645 1.880996 29 1 0 -1.127854 -0.574245 2.377134 30 1 0 -1.163086 -2.303493 2.668130 31 6 0 0.744163 -0.716898 0.650860 32 1 0 0.574556 0.210039 1.201023 33 6 0 -0.103533 -1.730404 0.896270 34 6 0 0.001356 -3.098248 0.281449 35 1 0 -0.867785 -3.334803 -0.344819 36 1 0 0.887377 -3.218100 -0.341002 37 1 0 0.036507 -3.865993 1.062590 38 6 0 1.950691 -0.692625 -0.236282 39 1 0 1.847187 0.125385 -0.961217 40 7 0 -5.853235 4.201667 0.632058 41 1 0 -4.482946 2.493705 -0.316476 42 1 0 2.034685 -1.613681 -0.817594 43 6 0 3.242800 -0.453922 0.570377 44 1 0 3.115113 0.438748 1.191652 45 1 0 3.381840 -1.298023 1.258317 46 6 0 4.476565 -0.298041 -0.284370 47 6 0 4.898971 -1.520517 -1.049061 48 1 0 5.882648 -1.420072 -1.506393 49 1 0 4.933578 -2.388450 -0.381655 50 1 0 4.187206 -1.760829 -1.846790 51 6 0 5.122606 0.878925 -0.304306 52 1 0 4.743779 1.685347 0.320789 53 6 0 6.343827 1.217862 -1.080686 54 1 0 6.225277 2.162371 -1.612944 55 1 0 6.633164 0.449900 -1.793937 56 17 0 7.767425 1.463230 0.014065 57 1 0 -6.776669 4.198273 0.213879 58 1 0 -5.991475 4.364529 1.623800 59 1 0 -5.380429 5.027949 0.274205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3787020 0.0734766 0.0680806 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0545365773 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000021 0.000046 0.000109 Rot= 1.000000 -0.000026 -0.000011 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707595 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10589837D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73541611D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086075 -0.000202403 0.000171694 2 6 0.000170177 0.000042827 -0.000137036 3 6 0.000105578 0.000232377 0.000176421 4 6 0.000236604 0.000154254 0.000363470 5 6 0.000202237 0.000066910 -0.000025736 6 6 -0.000405724 0.000550655 0.000206398 7 1 -0.000179942 -0.000115632 -0.000030836 8 1 -0.000046727 -0.000045525 -0.000047897 9 1 -0.000084941 -0.000196207 -0.000413370 10 1 0.000010276 -0.000020831 0.000001991 11 1 -0.000247485 -0.000069824 -0.000002698 12 1 -0.000060035 0.000005392 -0.000002490 13 6 -0.000456413 -0.000141309 -0.000100162 14 1 0.000323519 0.000164723 -0.000016689 15 1 0.000070461 -0.000056484 0.000026070 16 1 -0.000026727 0.000042416 -0.000098753 17 6 -0.000013183 0.000091578 0.000294740 18 1 0.000040133 0.000141766 -0.000135373 19 1 0.000106706 -0.000123971 -0.000061590 20 1 -0.000004549 -0.000012766 -0.000096825 21 6 -0.000228163 -0.000234263 0.000194628 22 1 -0.000024797 0.000018078 0.000015285 23 1 0.000168051 0.000101784 -0.000241308 24 1 0.000027911 -0.000012038 -0.000011112 25 6 -0.000013749 0.000067754 0.000069555 26 1 0.000011568 -0.000030691 -0.000008147 27 1 0.000002599 -0.000027738 0.000030004 28 6 0.000025369 0.000005236 0.000057876 29 1 -0.000029434 -0.000102150 -0.000028003 30 1 0.000022580 0.000034245 -0.000037865 31 6 0.000126080 -0.000082404 -0.000159696 32 1 -0.000004379 0.000345758 0.000102076 33 6 -0.000237176 -0.000279572 0.000033777 34 6 0.000106105 -0.000231997 0.000102383 35 1 -0.000059988 0.000061513 0.000000548 36 1 -0.000052272 0.000097533 0.000132223 37 1 0.000009389 0.000064789 -0.000159564 38 6 0.000070043 0.000017185 -0.000067438 39 1 0.000018730 0.000023422 -0.000027360 40 7 0.001670016 0.001589892 -0.000360370 41 1 0.000387310 -0.000290966 -0.000077688 42 1 0.000012068 0.000030849 0.000008068 43 6 0.000099659 0.000009475 0.000009585 44 1 0.000014024 -0.000072881 -0.000053486 45 1 0.000003244 0.000058650 -0.000030652 46 6 0.000052104 0.000133127 0.000048872 47 6 -0.000000033 0.000006803 0.000111486 48 1 0.000073263 -0.000073123 -0.000035619 49 1 -0.000051809 0.000084954 -0.000088819 50 1 0.000064008 0.000030507 0.000029820 51 6 -0.000193670 -0.000082107 0.000079644 52 1 0.000024795 -0.000111987 -0.000049505 53 6 -0.000063588 0.000177202 0.000142842 54 1 -0.000003570 0.000030079 -0.000018863 55 1 0.000001921 -0.000236969 -0.000166768 56 17 0.000011773 -0.000017015 0.000023563 57 1 -0.000859051 -0.000010798 -0.000510026 58 1 -0.000024193 -0.000101234 0.000385941 59 1 -0.000810627 -0.001498848 0.000482783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670016 RMS 0.000270255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt360 Step number 1 out of a maximum of 20 Point Number: 360 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15494 NET REACTION COORDINATE UP TO THIS POINT = 56.69703 # OF POINTS ALONG THE PATH = 360 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836914 0.674462 0.584342 2 6 0 -2.878765 -0.632249 0.150457 3 6 0 -3.532852 -1.072158 -1.055019 4 6 0 -3.415787 -0.224641 -2.242060 5 6 0 -4.277853 1.050142 -1.902132 6 6 0 -3.825081 1.656331 -0.589581 7 1 0 -1.939131 -0.131796 -0.110503 8 1 0 -2.384993 0.106494 -2.393110 9 1 0 -3.796412 -0.705060 -3.145805 10 1 0 -4.146100 1.743481 -2.736125 11 1 0 -5.336664 0.777506 -1.880538 12 1 0 -2.815261 2.068142 -0.704071 13 6 0 -3.160413 1.307717 1.798088 14 1 0 -2.128749 1.598533 1.585912 15 1 0 -3.719943 2.211530 2.056459 16 1 0 -3.171627 0.652522 2.670668 17 6 0 -5.255759 0.248883 0.956113 18 1 0 -5.265642 -0.501380 1.750041 19 1 0 -5.786614 1.127341 1.330827 20 1 0 -5.833092 -0.141602 0.114874 21 6 0 -4.424485 -2.239634 -1.097244 22 1 0 -3.800940 -3.074192 -1.461463 23 1 0 -4.813749 -2.534531 -0.123808 24 1 0 -5.223584 -2.122365 -1.832836 25 6 0 -2.642621 -1.658950 1.267149 26 1 0 -3.387726 -1.555884 2.060528 27 1 0 -2.766680 -2.672401 0.875109 28 6 0 -1.233982 -1.543460 1.881094 29 1 0 -1.126427 -0.575964 2.378405 30 1 0 -1.162158 -2.305280 2.667133 31 6 0 0.743794 -0.716522 0.648353 32 1 0 0.573666 0.212539 1.196767 33 6 0 -0.103381 -1.730883 0.895658 34 6 0 0.003509 -3.099368 0.282822 35 1 0 -0.881455 -3.349364 -0.317108 36 1 0 0.873848 -3.207472 -0.364297 37 1 0 0.072058 -3.864366 1.065124 38 6 0 1.951446 -0.691792 -0.238060 39 1 0 1.849483 0.127768 -0.961600 40 7 0 -5.854511 4.202984 0.633050 41 1 0 -4.482987 2.493897 -0.315875 42 1 0 2.036120 -1.611921 -0.820744 43 6 0 3.242983 -0.454929 0.570318 44 1 0 3.114950 0.436610 1.192647 45 1 0 3.381094 -1.299843 1.257177 46 6 0 4.477116 -0.298223 -0.282971 47 6 0 4.900588 -1.519524 -1.048953 48 1 0 5.895237 -1.429099 -1.483211 49 1 0 4.908793 -2.393229 -0.390214 50 1 0 4.204798 -1.743242 -1.864271 51 6 0 5.121793 0.879002 -0.302645 52 1 0 4.742639 1.684770 0.322459 53 6 0 6.342608 1.217156 -1.080155 54 1 0 6.224313 2.161214 -1.613452 55 1 0 6.629684 0.447139 -1.793398 56 17 0 7.767413 1.462493 0.013287 57 1 0 -6.777930 4.199624 0.209627 58 1 0 -5.995286 4.364774 1.625638 59 1 0 -5.378629 5.021993 0.274352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3786808 0.0734713 0.0680751 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9630982939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000042 -0.000006 -0.000021 Rot= 1.000000 -0.000019 -0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707410 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10760762D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73587459D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042078 0.000157287 -0.000088631 2 6 -0.000197260 -0.000019052 0.000094102 3 6 -0.000101039 -0.000219863 -0.000103817 4 6 -0.000056987 -0.000089629 -0.000376837 5 6 -0.000063466 -0.000004013 0.000038913 6 6 0.000381036 -0.000430169 -0.000143228 7 1 0.000138086 0.000072780 0.000023323 8 1 -0.000117796 -0.000021107 0.000037781 9 1 0.000103235 0.000227071 0.000448228 10 1 -0.000008205 0.000021809 -0.000019880 11 1 0.000095145 0.000009098 -0.000004744 12 1 -0.000000909 -0.000020487 -0.000005851 13 6 0.000297496 -0.000017417 -0.000009518 14 1 -0.000186081 -0.000067951 0.000018917 15 1 -0.000105294 0.000070987 -0.000021227 16 1 0.000027376 -0.000030172 0.000091606 17 6 0.000096337 -0.000099985 -0.000217671 18 1 -0.000018414 -0.000114189 0.000107483 19 1 -0.000134106 0.000155206 0.000066041 20 1 0.000001446 -0.000006573 0.000056317 21 6 0.000164672 0.000277985 -0.000091754 22 1 0.000057913 -0.000026190 -0.000003237 23 1 -0.000090434 -0.000065089 0.000141164 24 1 0.000006038 0.000025050 0.000020365 25 6 -0.000002355 -0.000011948 -0.000005479 26 1 -0.000012790 0.000009599 0.000000915 27 1 -0.000000087 0.000018306 -0.000018827 28 6 0.000046368 -0.000017405 -0.000049048 29 1 0.000013604 0.000032187 0.000009803 30 1 -0.000010953 -0.000002602 0.000018649 31 6 -0.000184974 0.000061948 0.000102943 32 1 -0.000003026 -0.000289723 -0.000127311 33 6 0.000227188 0.000249982 -0.000087001 34 6 -0.000038569 -0.000309575 -0.000212996 35 1 0.000606770 0.000067249 0.000270961 36 1 -0.000431923 -0.000048861 0.000276476 37 1 -0.000075560 0.000272337 -0.000346771 38 6 -0.000076783 0.000019470 -0.000004116 39 1 -0.000013729 -0.000046817 0.000015648 40 7 -0.001790225 -0.001572412 0.000637909 41 1 -0.000323004 0.000243528 0.000053854 42 1 0.000015655 0.000008822 0.000000159 43 6 -0.000102677 -0.000083131 0.000016517 44 1 -0.000011089 0.000093070 0.000036679 45 1 -0.000000814 -0.000035250 0.000014178 46 6 -0.000040362 -0.000130501 0.000015285 47 6 0.000042242 0.000326693 0.000075356 48 1 0.000348734 0.000098894 -0.000112436 49 1 -0.000031815 -0.000433688 0.000400070 50 1 -0.000388659 -0.000064379 -0.000391879 51 6 0.000209867 0.000109588 -0.000073306 52 1 -0.000013165 0.000105768 0.000050554 53 6 0.000000262 -0.000180915 -0.000126131 54 1 0.000000161 -0.000032968 0.000013887 55 1 -0.000015794 0.000231479 0.000190526 56 17 -0.000046835 -0.000041033 -0.000066012 57 1 0.000902346 0.000029437 0.000524958 58 1 0.000079289 0.000047618 -0.000758095 59 1 0.000791838 0.001489848 -0.000403764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790225 RMS 0.000290009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt361 Step number 1 out of a maximum of 20 Point Number: 361 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15510 NET REACTION COORDINATE UP TO THIS POINT = 56.85212 # OF POINTS ALONG THE PATH = 361 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836387 0.674837 0.584328 2 6 0 -2.878833 -0.631905 0.150731 3 6 0 -3.532752 -1.071840 -1.054860 4 6 0 -3.416022 -0.224499 -2.242004 5 6 0 -4.277313 1.050505 -1.901820 6 6 0 -3.824119 1.656357 -0.589601 7 1 0 -1.938327 -0.131634 -0.109509 8 1 0 -2.385607 0.106014 -2.393859 9 1 0 -3.798255 -0.704106 -3.143801 10 1 0 -4.145676 1.743813 -2.735926 11 1 0 -5.335984 0.778037 -1.879916 12 1 0 -2.814691 2.069012 -0.704115 13 6 0 -3.159856 1.308216 1.798195 14 1 0 -2.128369 1.598296 1.585799 15 1 0 -3.720021 2.212593 2.055063 16 1 0 -3.171094 0.653808 2.671570 17 6 0 -5.255249 0.248847 0.956035 18 1 0 -5.265258 -0.501073 1.750793 19 1 0 -5.787549 1.127468 1.330088 20 1 0 -5.832312 -0.142864 0.115297 21 6 0 -4.424387 -2.238391 -1.096337 22 1 0 -3.800773 -3.073370 -1.460275 23 1 0 -4.814087 -2.533401 -0.122727 24 1 0 -5.223458 -2.121051 -1.831974 25 6 0 -2.642288 -1.658989 1.267010 26 1 0 -3.387218 -1.556600 2.060631 27 1 0 -2.765801 -2.672261 0.874434 28 6 0 -1.233398 -1.542890 1.880326 29 1 0 -1.125787 -0.575027 2.376944 30 1 0 -1.161237 -2.304060 2.666990 31 6 0 0.742818 -0.716441 0.645409 32 1 0 0.570908 0.212989 1.191332 33 6 0 -0.102944 -1.731018 0.894826 34 6 0 0.005182 -3.100431 0.284285 35 1 0 -0.873523 -3.349169 -0.322316 36 1 0 0.879102 -3.210812 -0.355560 37 1 0 0.066174 -3.864715 1.066135 38 6 0 1.951345 -0.692455 -0.239648 39 1 0 1.849804 0.125358 -0.965102 40 7 0 -5.855959 4.200343 0.633615 41 1 0 -4.484286 2.493987 -0.316340 42 1 0 2.038581 -1.613430 -0.820528 43 6 0 3.241245 -0.452864 0.570465 44 1 0 3.112016 0.440692 1.190110 45 1 0 3.378547 -1.296078 1.259679 46 6 0 4.476646 -0.297985 -0.281534 47 6 0 4.898496 -1.519177 -1.049646 48 1 0 5.910078 -1.444344 -1.450059 49 1 0 4.865828 -2.402077 -0.401357 50 1 0 4.223720 -1.716791 -1.891264 51 6 0 5.122643 0.878733 -0.301347 52 1 0 4.744717 1.685683 0.323476 53 6 0 6.343031 1.214856 -1.079732 54 1 0 6.224428 2.157418 -1.615431 55 1 0 6.630418 0.443731 -1.790596 56 17 0 7.767535 1.462664 0.013159 57 1 0 -6.779649 4.196262 0.215825 58 1 0 -5.993385 4.363390 1.624966 59 1 0 -5.384006 5.026862 0.275325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788327 0.0734766 0.0680818 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0853863365 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000026 0.000014 Rot= 1.000000 -0.000024 -0.000001 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707539 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10837993D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73522855D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040682 -0.000032309 0.000089827 2 6 0.000233711 0.000075925 0.000016534 3 6 0.000096566 0.000144242 0.000056335 4 6 -0.000026794 0.000120146 0.000343255 5 6 0.000040026 -0.000011157 -0.000032609 6 6 -0.000361630 0.000325025 0.000070799 7 1 -0.000157263 -0.000052252 -0.000015867 8 1 0.000141029 0.000046124 -0.000022994 9 1 -0.000100816 -0.000197632 -0.000368677 10 1 -0.000007746 0.000001560 0.000008955 11 1 -0.000019413 0.000004150 0.000005743 12 1 -0.000007832 -0.000016282 0.000028278 13 6 -0.000108880 0.000115551 0.000029606 14 1 -0.000009094 0.000052264 -0.000002846 15 1 0.000122584 -0.000144677 0.000004566 16 1 -0.000038338 0.000010568 -0.000028210 17 6 -0.000130356 0.000097932 0.000127318 18 1 0.000035635 0.000063844 -0.000054181 19 1 0.000110761 -0.000134453 -0.000062130 20 1 -0.000003628 0.000000046 -0.000024050 21 6 -0.000099885 -0.000229688 -0.000042416 22 1 -0.000056322 0.000062445 0.000022577 23 1 0.000028641 0.000023315 -0.000042805 24 1 0.000012113 -0.000030518 0.000007105 25 6 0.000021641 0.000033664 -0.000020963 26 1 -0.000014768 0.000012241 0.000004604 27 1 -0.000000864 -0.000021517 -0.000014482 28 6 0.000005924 -0.000028596 -0.000017720 29 1 0.000001903 0.000032528 0.000001468 30 1 0.000003203 0.000006860 0.000001495 31 6 0.000011384 -0.000081007 -0.000114434 32 1 0.000011734 0.000100370 0.000082498 33 6 -0.000052731 -0.000063726 0.000014229 34 6 0.000189004 0.000336488 0.000077361 35 1 -0.000368137 -0.000064045 -0.000236758 36 1 0.000291787 -0.000076815 -0.000178669 37 1 -0.000022276 -0.000208937 0.000303800 38 6 0.000019834 0.000046117 -0.000006936 39 1 -0.000016454 0.000012642 0.000004018 40 7 0.001671646 0.001539078 -0.000773457 41 1 0.000289868 -0.000258372 -0.000058625 42 1 -0.000033597 -0.000074151 -0.000005661 43 6 0.000019371 0.000109412 0.000007409 44 1 -0.000006533 -0.000068962 -0.000030073 45 1 0.000005802 0.000015814 -0.000004419 46 6 -0.000003841 0.000049823 0.000025153 47 6 -0.000020739 -0.000386021 -0.000148879 48 1 -0.000509075 -0.000011779 0.000173326 49 1 0.000088725 0.000409751 -0.000373954 50 1 0.000327035 0.000032387 0.000389128 51 6 -0.000108712 -0.000024787 0.000117039 52 1 0.000013363 -0.000077981 -0.000055146 53 6 0.000037733 0.000062644 0.000110248 54 1 0.000016407 0.000040743 -0.000013014 55 1 0.000024876 -0.000159153 -0.000140624 56 17 0.000067870 0.000029003 -0.000004987 57 1 -0.000802779 -0.000019736 -0.000452545 58 1 -0.000116114 -0.000064271 0.000782402 59 1 -0.000776243 -0.001473877 0.000443054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671646 RMS 0.000272543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt362 Step number 1 out of a maximum of 20 Point Number: 362 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15489 NET REACTION COORDINATE UP TO THIS POINT = 57.00702 # OF POINTS ALONG THE PATH = 362 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836631 0.674375 0.584909 2 6 0 -2.878290 -0.631546 0.150304 3 6 0 -3.532221 -1.071682 -1.055445 4 6 0 -3.415652 -0.223826 -2.242185 5 6 0 -4.277710 1.050602 -1.901578 6 6 0 -3.824946 1.656206 -0.588894 7 1 0 -1.938919 -0.130497 -0.110564 8 1 0 -2.384859 0.107768 -2.393156 9 1 0 -3.796477 -0.704011 -3.145779 10 1 0 -4.146193 1.744485 -2.735222 11 1 0 -5.336312 0.777849 -1.879857 12 1 0 -2.815095 2.068020 -0.703079 13 6 0 -3.160701 1.307561 1.799168 14 1 0 -2.129776 1.599386 1.586816 15 1 0 -3.721163 2.210594 2.058012 16 1 0 -3.171512 0.651729 2.671434 17 6 0 -5.255451 0.247938 0.956181 18 1 0 -5.265024 -0.502139 1.750389 19 1 0 -5.787057 1.126231 1.330669 20 1 0 -5.832411 -0.143271 0.115053 21 6 0 -4.423389 -2.239477 -1.097750 22 1 0 -3.799468 -3.073853 -1.461706 23 1 0 -4.813092 -2.534529 -0.124168 24 1 0 -5.222383 -2.122532 -1.833464 25 6 0 -2.641244 -1.659328 1.265648 26 1 0 -3.387541 -1.558914 2.058331 27 1 0 -2.762160 -2.672534 0.871721 28 6 0 -1.233283 -1.541189 1.880189 29 1 0 -1.126452 -0.571599 2.374018 30 1 0 -1.161355 -2.300118 2.669080 31 6 0 0.742795 -0.716288 0.645631 32 1 0 0.571113 0.213420 1.191399 33 6 0 -0.102276 -1.730973 0.895793 34 6 0 0.005705 -3.100587 0.285323 35 1 0 -0.854480 -3.333440 -0.354402 36 1 0 0.900729 -3.225201 -0.322523 37 1 0 0.024966 -3.867309 1.067244 38 6 0 1.950820 -0.693392 -0.239623 39 1 0 1.848082 0.122041 -0.967545 40 7 0 -5.857520 4.201390 0.634822 41 1 0 -4.483220 2.493525 -0.315337 42 1 0 2.037915 -1.616461 -0.817681 43 6 0 3.239978 -0.450214 0.570353 44 1 0 3.109306 0.444534 1.187595 45 1 0 3.377655 -1.291405 1.261895 46 6 0 4.475412 -0.297141 -0.281252 47 6 0 4.894608 -1.518576 -1.050333 48 1 0 5.907065 -1.445580 -1.446052 49 1 0 4.857024 -2.402671 -0.405609 50 1 0 4.223284 -1.711301 -1.894765 51 6 0 5.123765 0.878268 -0.300761 52 1 0 4.747104 1.685770 0.323728 53 6 0 6.344736 1.212216 -1.079701 54 1 0 6.226684 2.153554 -1.617907 55 1 0 6.631689 0.438783 -1.788993 56 17 0 7.769162 1.462775 0.012567 57 1 0 -6.782127 4.195735 0.214273 58 1 0 -5.995996 4.362641 1.628103 59 1 0 -5.384501 5.021632 0.274929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788340 0.0734678 0.0680765 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0830802755 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000075 -0.000064 -0.000029 Rot= 1.000000 -0.000029 0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707845 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10411558D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73385355D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055775 0.000020631 -0.000064159 2 6 -0.000233233 -0.000108831 -0.000081903 3 6 -0.000096400 -0.000114135 0.000000303 4 6 0.000088216 -0.000076294 -0.000345930 5 6 -0.000009431 0.000031584 0.000028873 6 6 0.000365237 -0.000281904 -0.000088448 7 1 0.000136507 0.000039381 0.000005539 8 1 -0.000194152 -0.000065665 0.000018214 9 1 0.000097146 0.000196340 0.000342928 10 1 -0.000007280 -0.000010207 0.000000320 11 1 -0.000016493 -0.000012008 -0.000012481 12 1 -0.000016148 0.000017503 -0.000027063 13 6 0.000010127 -0.000176659 -0.000025110 14 1 0.000062393 -0.000002323 0.000019762 15 1 -0.000115195 0.000106053 -0.000015178 16 1 0.000054944 0.000015929 0.000016522 17 6 0.000082474 -0.000025436 -0.000089434 18 1 -0.000018828 -0.000084531 0.000077083 19 1 -0.000089647 0.000074430 0.000025786 20 1 0.000011171 0.000007047 0.000030809 21 6 0.000089062 0.000218900 0.000096856 22 1 0.000054263 -0.000042105 0.000003577 23 1 0.000022441 -0.000006874 -0.000040024 24 1 0.000001935 0.000027736 -0.000006520 25 6 -0.000005585 -0.000041230 0.000006448 26 1 0.000025387 -0.000014840 -0.000007162 27 1 0.000003518 0.000027100 0.000013215 28 6 0.000005937 0.000073764 0.000057153 29 1 -0.000016790 -0.000108886 -0.000019548 30 1 0.000011265 0.000014472 -0.000041361 31 6 0.000092353 0.000070756 -0.000020791 32 1 0.000003562 0.000044429 -0.000001990 33 6 -0.000085785 -0.000071306 0.000044645 34 6 -0.000105471 0.000022926 0.000101338 35 1 -0.000125979 0.000007397 -0.000071536 36 1 0.000106649 0.000074131 -0.000064920 37 1 0.000021984 -0.000115117 0.000107888 38 6 0.000022853 -0.000137391 -0.000030839 39 1 0.000017522 0.000017586 -0.000025389 40 7 -0.001718642 -0.001528654 0.000917505 41 1 -0.000285379 0.000274854 0.000080038 42 1 0.000039046 0.000105342 0.000032844 43 6 -0.000046719 -0.000006608 -0.000048955 44 1 0.000011712 0.000067970 0.000030943 45 1 0.000000741 -0.000029298 0.000019669 46 6 0.000013776 0.000046969 -0.000000181 47 6 -0.000065850 0.000148550 0.000003128 48 1 0.000146851 -0.000049796 -0.000131341 49 1 0.000010730 -0.000028437 0.000075232 50 1 -0.000038188 -0.000029878 0.000007435 51 6 0.000041449 -0.000069434 -0.000049922 52 1 -0.000007493 0.000040967 0.000033111 53 6 -0.000013816 -0.000114142 -0.000060228 54 1 -0.000013221 -0.000032257 0.000014890 55 1 -0.000014272 0.000094287 0.000083950 56 17 0.000039609 -0.000017532 -0.000006676 57 1 0.000838321 0.000053590 0.000452479 58 1 0.000135543 0.000027910 -0.000990843 59 1 0.000731049 0.001433244 -0.000380551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718642 RMS 0.000261807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt363 Step number 1 out of a maximum of 20 Point Number: 363 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15297 NET REACTION COORDINATE UP TO THIS POINT = 57.15999 # OF POINTS ALONG THE PATH = 363 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836847 0.674168 0.584517 2 6 0 -2.878212 -0.632007 0.149567 3 6 0 -3.532191 -1.071225 -1.055930 4 6 0 -3.415944 -0.223153 -2.242650 5 6 0 -4.277791 1.051327 -1.901364 6 6 0 -3.824834 1.656694 -0.588736 7 1 0 -1.938065 -0.130929 -0.110380 8 1 0 -2.385855 0.107712 -2.394741 9 1 0 -3.798264 -0.702229 -3.144720 10 1 0 -4.146653 1.745205 -2.735028 11 1 0 -5.336485 0.778145 -1.879626 12 1 0 -2.815564 2.069760 -0.703061 13 6 0 -3.161015 1.307058 1.798971 14 1 0 -2.129352 1.598604 1.587202 15 1 0 -3.722079 2.210766 2.056474 16 1 0 -3.171618 0.652039 2.671808 17 6 0 -5.255572 0.247454 0.955929 18 1 0 -5.265329 -0.502664 1.750508 19 1 0 -5.788408 1.125697 1.329896 20 1 0 -5.832292 -0.144323 0.114945 21 6 0 -4.422882 -2.238432 -1.097531 22 1 0 -3.798494 -3.073180 -1.460907 23 1 0 -4.811977 -2.533483 -0.124069 24 1 0 -5.221868 -2.121935 -1.833331 25 6 0 -2.641011 -1.660185 1.264702 26 1 0 -3.388425 -1.562080 2.056534 27 1 0 -2.759077 -2.673160 0.869529 28 6 0 -1.233951 -1.540240 1.880959 29 1 0 -1.128558 -0.571325 2.375315 30 1 0 -1.161594 -2.299355 2.669284 31 6 0 0.743490 -0.715962 0.646490 32 1 0 0.572786 0.214986 1.191203 33 6 0 -0.102553 -1.730135 0.897519 34 6 0 0.003412 -3.099732 0.285994 35 1 0 -0.842368 -3.317793 -0.379984 36 1 0 0.914619 -3.233143 -0.297236 37 1 0 -0.009424 -3.869937 1.066270 38 6 0 1.951366 -0.694862 -0.239201 39 1 0 1.848234 0.118770 -0.969352 40 7 0 -5.858893 4.198645 0.635472 41 1 0 -4.485201 2.494061 -0.314860 42 1 0 2.038853 -1.618798 -0.815096 43 6 0 3.240518 -0.449272 0.569810 44 1 0 3.109785 0.446967 1.185330 45 1 0 3.378908 -1.289049 1.263205 46 6 0 4.475709 -0.296545 -0.282475 47 6 0 4.894155 -1.518508 -1.050465 48 1 0 5.894694 -1.437246 -1.473630 49 1 0 4.885046 -2.395885 -0.396283 50 1 0 4.204652 -1.729972 -1.874573 51 6 0 5.124634 0.878323 -0.301388 52 1 0 4.748652 1.685778 0.323808 53 6 0 6.345757 1.211942 -1.079966 54 1 0 6.227963 2.153147 -1.618350 55 1 0 6.633178 0.438507 -1.788743 56 17 0 7.769959 1.462434 0.012630 57 1 0 -6.783141 4.194286 0.219066 58 1 0 -5.994901 4.361220 1.626607 59 1 0 -5.388437 5.026346 0.277242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3789615 0.0734551 0.0680707 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1077667684 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000061 0.000028 0.000016 Rot= 1.000000 -0.000014 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707256 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10339014D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73605040D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121289 0.000029661 0.000060138 2 6 0.000201122 0.000154614 0.000154929 3 6 0.000115965 0.000102683 -0.000099599 4 6 -0.000198812 0.000113167 0.000367719 5 6 -0.000065352 -0.000042042 -0.000024576 6 6 -0.000393305 0.000243120 0.000061840 7 1 -0.000150316 -0.000026556 0.000005390 8 1 0.000243559 0.000091227 -0.000009426 9 1 -0.000109276 -0.000200615 -0.000345817 10 1 -0.000004979 0.000018322 -0.000009064 11 1 0.000102620 0.000048382 0.000014466 12 1 0.000002995 -0.000027661 0.000039691 13 6 0.000178209 0.000243262 -0.000018600 14 1 -0.000279597 -0.000031682 0.000017299 15 1 0.000135003 -0.000176755 -0.000000729 16 1 -0.000064219 -0.000028755 0.000003878 17 6 -0.000107368 0.000000446 0.000033346 18 1 0.000030625 0.000071472 -0.000055534 19 1 0.000108150 -0.000095349 -0.000033014 20 1 0.000003411 -0.000004525 -0.000004148 21 6 0.000002450 -0.000216093 -0.000244135 22 1 -0.000073059 0.000111498 0.000018467 23 1 -0.000092899 -0.000037338 0.000152705 24 1 -0.000010704 -0.000037318 0.000007276 25 6 0.000008134 0.000030130 -0.000025509 26 1 -0.000027666 0.000015339 0.000001389 27 1 -0.000015302 -0.000043774 0.000000903 28 6 -0.000067280 -0.000059859 -0.000114158 29 1 0.000035531 0.000209175 0.000054031 30 1 -0.000036889 -0.000080642 0.000093887 31 6 -0.000163616 -0.000037047 0.000159522 32 1 -0.000004973 -0.000212642 -0.000073783 33 6 0.000225109 0.000175566 -0.000070339 34 6 -0.000078163 -0.000403261 -0.000140530 35 1 0.000552315 0.000045872 0.000430138 36 1 -0.000512304 -0.000019650 0.000220547 37 1 0.000043120 0.000437881 -0.000554313 38 6 -0.000044044 0.000120519 0.000058496 39 1 -0.000003789 -0.000046361 0.000057605 40 7 0.001875407 0.001729980 -0.001211175 41 1 0.000289742 -0.000309818 -0.000083247 42 1 -0.000039014 -0.000113410 -0.000059056 43 6 0.000040323 0.000054830 0.000086615 44 1 0.000001853 -0.000098159 -0.000036687 45 1 -0.000000688 0.000044472 -0.000051344 46 6 -0.000020004 -0.000078703 -0.000030670 47 6 0.000071126 0.000175798 0.000106255 48 1 0.000182558 0.000119966 -0.000008097 49 1 0.000008714 -0.000333312 0.000291932 50 1 -0.000311855 -0.000043012 -0.000340269 51 6 0.000107423 0.000142809 -0.000032663 52 1 0.000006921 -0.000021049 -0.000035519 53 6 0.000055672 0.000021110 -0.000008418 54 1 0.000000911 0.000012052 0.000005176 55 1 -0.000008420 0.000024309 -0.000000039 56 17 0.000028198 -0.000009780 0.000005199 57 1 -0.000864052 -0.000047249 -0.000477595 58 1 -0.000193832 -0.000045759 0.001226034 59 1 -0.000836677 -0.001659486 0.000463178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875407 RMS 0.000318997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt364 Step number 1 out of a maximum of 20 Point Number: 364 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15699 NET REACTION COORDINATE UP TO THIS POINT = 57.31697 # OF POINTS ALONG THE PATH = 364 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.836994 0.674054 0.584452 2 6 0 -2.878718 -0.631464 0.149962 3 6 0 -3.532189 -1.071197 -1.056415 4 6 0 -3.416028 -0.222658 -2.242639 5 6 0 -4.278450 1.051386 -1.901616 6 6 0 -3.825721 1.656483 -0.588798 7 1 0 -1.939026 -0.130302 -0.110196 8 1 0 -2.385288 0.109504 -2.393304 9 1 0 -3.796632 -0.702431 -3.146369 10 1 0 -4.147187 1.745527 -2.735084 11 1 0 -5.336843 0.778660 -1.879809 12 1 0 -2.816226 2.069305 -0.702808 13 6 0 -3.161415 1.307061 1.798993 14 1 0 -2.130766 1.598621 1.586961 15 1 0 -3.722172 2.210014 2.057662 16 1 0 -3.172517 0.650982 2.671136 17 6 0 -5.255643 0.246821 0.955442 18 1 0 -5.265111 -0.503663 1.749328 19 1 0 -5.787676 1.124690 1.330320 20 1 0 -5.832371 -0.144229 0.114156 21 6 0 -4.422645 -2.239386 -1.099378 22 1 0 -3.797935 -3.073221 -1.463124 23 1 0 -4.813085 -2.535083 -0.125991 24 1 0 -5.221326 -2.122925 -1.835562 25 6 0 -2.641838 -1.659446 1.265236 26 1 0 -3.389302 -1.560578 2.056946 27 1 0 -2.760656 -2.672777 0.870906 28 6 0 -1.234775 -1.539781 1.881556 29 1 0 -1.128845 -0.569640 2.374844 30 1 0 -1.163785 -2.298421 2.671063 31 6 0 0.743990 -0.716488 0.649177 32 1 0 0.573403 0.212732 1.195703 33 6 0 -0.102774 -1.730214 0.898231 34 6 0 0.001822 -3.098819 0.284707 35 1 0 -0.848056 -3.318994 -0.372204 36 1 0 0.906197 -3.228682 -0.307410 37 1 0 -0.000675 -3.869517 1.061896 38 6 0 1.951103 -0.693940 -0.237496 39 1 0 1.847334 0.121490 -0.965234 40 7 0 -5.859691 4.199949 0.636370 41 1 0 -4.484820 2.493221 -0.314465 42 1 0 2.036204 -1.616741 -0.815912 43 6 0 3.242343 -0.451180 0.569542 44 1 0 3.113215 0.443235 1.187603 45 1 0 3.381500 -1.292676 1.260420 46 6 0 4.476794 -0.297277 -0.284255 47 6 0 4.896674 -1.520513 -1.049166 48 1 0 5.882307 -1.424283 -1.504773 49 1 0 4.925777 -2.389413 -0.381657 50 1 0 4.184862 -1.757298 -1.848943 51 6 0 5.124989 0.878351 -0.303734 52 1 0 4.747696 1.685362 0.321236 53 6 0 6.346329 1.214471 -1.080918 54 1 0 6.228159 2.157375 -1.616108 55 1 0 6.634684 0.443863 -1.792052 56 17 0 7.770128 1.462230 0.012844 57 1 0 -6.783395 4.195526 0.214489 58 1 0 -5.999880 4.359255 1.629931 59 1 0 -5.385945 5.021319 0.278993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788573 0.0734382 0.0680565 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9692764951 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000012 -0.000024 0.000009 Rot= 1.000000 -0.000021 -0.000005 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707575 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10308721D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73446592D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072959 -0.000016775 0.000005976 2 6 -0.000116596 -0.000107649 -0.000212497 3 6 -0.000069077 -0.000096449 0.000160684 4 6 0.000187847 -0.000012501 -0.000299906 5 6 0.000107249 0.000072214 0.000010176 6 6 0.000256021 -0.000127093 -0.000013836 7 1 0.000061536 -0.000000741 -0.000011971 8 1 -0.000241286 -0.000082833 0.000009141 9 1 0.000079584 0.000145029 0.000262602 10 1 0.000004586 -0.000006277 0.000003311 11 1 -0.000136798 -0.000077838 -0.000019030 12 1 -0.000030093 -0.000017051 -0.000019731 13 6 -0.000267412 -0.000246826 0.000053270 14 1 0.000297014 0.000093727 -0.000019290 15 1 -0.000076133 0.000088314 -0.000000448 16 1 0.000045379 0.000050960 -0.000005717 17 6 0.000049212 0.000012054 -0.000028822 18 1 -0.000002622 -0.000058592 0.000053274 19 1 -0.000095699 0.000074087 0.000023589 20 1 -0.000009139 -0.000002928 -0.000003515 21 6 -0.000059389 0.000142022 0.000197670 22 1 0.000062349 -0.000074992 0.000008314 23 1 0.000125593 0.000049629 -0.000178485 24 1 0.000025787 0.000033441 -0.000000232 25 6 0.000021075 -0.000032322 -0.000035179 26 1 0.000005592 0.000017629 0.000012366 27 1 0.000000625 0.000042787 -0.000019717 28 6 0.000082624 0.000078444 0.000133904 29 1 -0.000027896 -0.000217656 -0.000059439 30 1 0.000055954 0.000111751 -0.000114902 31 6 0.000049215 -0.000085709 0.000005378 32 1 -0.000001339 0.000158489 0.000072492 33 6 -0.000153009 -0.000018696 0.000143429 34 6 0.000095190 0.000517368 -0.000089682 35 1 -0.000422607 -0.000104540 -0.000271591 36 1 0.000312028 -0.000052637 -0.000206446 37 1 0.000026419 -0.000322992 0.000478415 38 6 0.000033515 -0.000063079 0.000026049 39 1 -0.000008632 0.000039852 -0.000044118 40 7 -0.001387844 -0.001233050 0.001072295 41 1 -0.000183480 0.000183842 0.000025457 42 1 0.000008688 0.000022303 0.000020653 43 6 0.000025655 -0.000066517 -0.000070633 44 1 -0.000001800 0.000049506 0.000026527 45 1 -0.000003607 -0.000033403 0.000028990 46 6 0.000039108 0.000041394 -0.000051745 47 6 -0.000020052 -0.000401246 -0.000087010 48 1 -0.000337275 -0.000071288 0.000186826 49 1 -0.000023852 0.000383740 -0.000400325 50 1 0.000419321 0.000096616 0.000356116 51 6 -0.000131653 -0.000087361 0.000000002 52 1 -0.000007353 -0.000016915 -0.000005947 53 6 -0.000005002 0.000092630 0.000033318 54 1 0.000012986 0.000043151 -0.000015691 55 1 0.000009394 -0.000098442 -0.000070268 56 17 0.000017539 -0.000022867 0.000019043 57 1 0.000608638 0.000038001 0.000339701 58 1 0.000170431 0.000001910 -0.001147371 59 1 0.000596447 0.001176375 -0.000265425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387844 RMS 0.000254821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt365 Step number 1 out of a maximum of 20 Point Number: 365 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15367 NET REACTION COORDINATE UP TO THIS POINT = 57.47065 # OF POINTS ALONG THE PATH = 365 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.837846 0.674410 0.584707 2 6 0 -2.878430 -0.631079 0.149657 3 6 0 -3.531570 -1.070529 -1.056134 4 6 0 -3.414977 -0.222058 -2.242647 5 6 0 -4.277755 1.051743 -1.901563 6 6 0 -3.825856 1.656967 -0.588425 7 1 0 -1.938650 -0.129515 -0.109907 8 1 0 -2.384985 0.109515 -2.393958 9 1 0 -3.796267 -0.701386 -3.145226 10 1 0 -4.146415 1.746068 -2.734888 11 1 0 -5.336370 0.777700 -1.880628 12 1 0 -2.816584 2.070013 -0.702177 13 6 0 -3.162633 1.307095 1.799551 14 1 0 -2.130736 1.598895 1.588278 15 1 0 -3.723633 2.210674 2.057277 16 1 0 -3.173768 0.651778 2.672075 17 6 0 -5.256555 0.246905 0.955266 18 1 0 -5.266231 -0.503678 1.749295 19 1 0 -5.789754 1.124766 1.329659 20 1 0 -5.832793 -0.144593 0.113747 21 6 0 -4.422124 -2.237964 -1.098998 22 1 0 -3.797431 -3.072253 -1.462905 23 1 0 -4.811482 -2.533720 -0.125962 24 1 0 -5.220727 -2.120849 -1.835125 25 6 0 -2.641937 -1.658555 1.265520 26 1 0 -3.388467 -1.557708 2.057884 27 1 0 -2.763259 -2.671649 0.871795 28 6 0 -1.234299 -1.540889 1.881203 29 1 0 -1.128206 -0.572980 2.377531 30 1 0 -1.162238 -2.301484 2.668153 31 6 0 0.744206 -0.714974 0.650102 32 1 0 0.574428 0.213806 1.198417 33 6 0 -0.103141 -1.728716 0.896999 34 6 0 0.002898 -3.096984 0.283334 35 1 0 -0.867655 -3.335507 -0.340046 36 1 0 0.887281 -3.215101 -0.341007 37 1 0 0.042033 -3.864046 1.064591 38 6 0 1.951240 -0.691693 -0.236940 39 1 0 1.848438 0.126156 -0.962283 40 7 0 -5.861464 4.196291 0.635962 41 1 0 -4.486402 2.493914 -0.315270 42 1 0 2.035164 -1.613020 -0.817852 43 6 0 3.243225 -0.453242 0.570132 44 1 0 3.115734 0.439594 1.191028 45 1 0 3.381707 -1.297072 1.258364 46 6 0 4.477272 -0.298238 -0.283959 47 6 0 4.899349 -1.521217 -1.047945 48 1 0 5.885425 -1.424052 -1.500465 49 1 0 4.927751 -2.389864 -0.382119 50 1 0 4.191108 -1.758183 -1.849244 51 6 0 5.123544 0.878350 -0.304437 52 1 0 4.744912 1.685120 0.319947 53 6 0 6.345053 1.215406 -1.081420 54 1 0 6.227678 2.159532 -1.614896 55 1 0 6.632480 0.445410 -1.794133 56 17 0 7.769692 1.460503 0.012357 57 1 0 -6.783907 4.193010 0.214366 58 1 0 -6.002313 4.357728 1.626727 59 1 0 -5.387736 5.022651 0.280793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3791254 0.0734357 0.0680618 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0401856687 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000035 0.000064 0.000047 Rot= 1.000000 -0.000030 -0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708120 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10587216D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73656761D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032726 0.000047439 -0.000049618 2 6 0.000125458 0.000108149 0.000282812 3 6 0.000062167 0.000096509 -0.000203955 4 6 -0.000175412 0.000024436 0.000304100 5 6 -0.000129653 -0.000075965 -0.000011152 6 6 -0.000258662 0.000103524 -0.000062145 7 1 -0.000049828 0.000006369 0.000007349 8 1 0.000238665 0.000075953 -0.000006814 9 1 -0.000084305 -0.000136263 -0.000254430 10 1 -0.000022077 -0.000006638 0.000014196 11 1 0.000171056 0.000101462 0.000018678 12 1 0.000033648 0.000027031 0.000023524 13 6 0.000314740 0.000276893 -0.000071360 14 1 -0.000389755 -0.000088276 0.000047167 15 1 0.000078616 -0.000135584 -0.000014703 16 1 -0.000028894 -0.000039556 0.000044057 17 6 -0.000099451 0.000035111 0.000009752 18 1 0.000011422 0.000033343 -0.000015448 19 1 0.000102562 -0.000106714 -0.000046443 20 1 0.000023655 0.000016747 0.000028573 21 6 0.000112057 -0.000136002 -0.000251628 22 1 -0.000076974 0.000112654 0.000019949 23 1 -0.000136233 -0.000063102 0.000193560 24 1 -0.000017588 -0.000043735 0.000023167 25 6 -0.000027787 0.000013431 0.000040078 26 1 0.000003363 -0.000016796 -0.000008208 27 1 0.000009661 -0.000036940 0.000017500 28 6 -0.000076885 -0.000083262 -0.000094920 29 1 0.000028580 0.000173796 0.000042996 30 1 -0.000044146 -0.000107737 0.000083323 31 6 0.000072571 0.000133116 -0.000051688 32 1 0.000007243 -0.000080329 -0.000048975 33 6 0.000067180 -0.000040140 -0.000106894 34 6 -0.000056193 -0.000061352 0.000187783 35 1 -0.000064617 0.000013452 -0.000056427 36 1 0.000139729 0.000035177 -0.000074238 37 1 -0.000016957 -0.000028289 -0.000005660 38 6 -0.000018951 0.000052028 -0.000009797 39 1 0.000009946 -0.000022078 0.000016427 40 7 0.001255143 0.001210928 -0.001109139 41 1 0.000158657 -0.000149183 0.000023915 42 1 0.000007190 0.000037363 0.000014338 43 6 -0.000001705 -0.000005598 0.000024949 44 1 -0.000009686 -0.000015932 -0.000017602 45 1 -0.000007961 0.000008749 0.000009512 46 6 -0.000004435 -0.000039547 0.000009727 47 6 0.000078458 0.000189185 0.000040495 48 1 0.000174329 -0.000008235 -0.000054918 49 1 -0.000044711 -0.000172502 0.000173085 50 1 -0.000146240 -0.000006077 -0.000169117 51 6 0.000066632 0.000020480 -0.000037562 52 1 0.000006168 0.000017691 0.000016029 53 6 -0.000026170 -0.000019345 -0.000061401 54 1 -0.000018619 -0.000068078 0.000020014 55 1 -0.000006371 0.000098324 0.000078225 56 17 -0.000070771 -0.000059638 -0.000031537 57 1 -0.000436816 0.000004625 -0.000270068 58 1 -0.000194656 -0.000027664 0.001076743 59 1 -0.000649113 -0.001193410 0.000303829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255143 RMS 0.000229839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt366 Step number 1 out of a maximum of 20 Point Number: 366 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15338 NET REACTION COORDINATE UP TO THIS POINT = 57.62402 # OF POINTS ALONG THE PATH = 366 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838294 0.674883 0.584435 2 6 0 -2.878697 -0.630244 0.151124 3 6 0 -3.531169 -1.070407 -1.055960 4 6 0 -3.414633 -0.221887 -2.242069 5 6 0 -4.278198 1.051658 -1.901812 6 6 0 -3.826763 1.657234 -0.588910 7 1 0 -1.939084 -0.128564 -0.108519 8 1 0 -2.383862 0.110788 -2.391973 9 1 0 -3.794339 -0.701970 -3.146037 10 1 0 -4.146907 1.745722 -2.735245 11 1 0 -5.336335 0.778511 -1.880573 12 1 0 -2.817432 2.070948 -0.702152 13 6 0 -3.163249 1.308291 1.799252 14 1 0 -2.132761 1.599587 1.587444 15 1 0 -3.724187 2.211296 2.057335 16 1 0 -3.174548 0.652479 2.671699 17 6 0 -5.256873 0.247132 0.954930 18 1 0 -5.266440 -0.503430 1.748793 19 1 0 -5.789385 1.124828 1.329523 20 1 0 -5.833132 -0.143981 0.113429 21 6 0 -4.421466 -2.238773 -1.099673 22 1 0 -3.797013 -3.072210 -1.464453 23 1 0 -4.812125 -2.535338 -0.126464 24 1 0 -5.220401 -2.121681 -1.835421 25 6 0 -2.642047 -1.658005 1.266606 26 1 0 -3.387244 -1.556263 2.060056 27 1 0 -2.765062 -2.671197 0.873601 28 6 0 -1.233489 -1.541596 1.880522 29 1 0 -1.126067 -0.573204 2.376773 30 1 0 -1.161971 -2.302789 2.667467 31 6 0 0.744109 -0.715268 0.647019 32 1 0 0.573144 0.213595 1.194465 33 6 0 -0.102490 -1.729677 0.895340 34 6 0 0.004998 -3.099101 0.284608 35 1 0 -0.877291 -3.349040 -0.318887 36 1 0 0.877674 -3.209207 -0.359074 37 1 0 0.069206 -3.863069 1.068236 38 6 0 1.952101 -0.691016 -0.238467 39 1 0 1.850275 0.127437 -0.963164 40 7 0 -5.862824 4.198122 0.637617 41 1 0 -4.486574 2.493485 -0.314402 42 1 0 2.038113 -1.611605 -0.819912 43 6 0 3.242853 -0.452550 0.570509 44 1 0 3.114756 0.441026 1.190306 45 1 0 3.379947 -1.295861 1.259796 46 6 0 4.477785 -0.298582 -0.282572 47 6 0 4.900193 -1.521149 -1.047705 48 1 0 5.901344 -1.437564 -1.469289 49 1 0 4.892615 -2.397333 -0.391100 50 1 0 4.212079 -1.736192 -1.872577 51 6 0 5.123862 0.878065 -0.303720 52 1 0 4.745618 1.685477 0.320269 53 6 0 6.344739 1.214247 -1.081473 54 1 0 6.226565 2.157388 -1.616085 55 1 0 6.632449 0.444034 -1.793160 56 17 0 7.768895 1.460376 0.012220 57 1 0 -6.785458 4.193798 0.213924 58 1 0 -6.005504 4.356555 1.631290 59 1 0 -5.388940 5.019812 0.281689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3790128 0.0734345 0.0680561 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9105501925 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000023 -0.000016 0.000031 Rot= 1.000000 -0.000025 -0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707808 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10865907D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73451676D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040998 -0.000033707 0.000110919 2 6 -0.000186687 -0.000123900 -0.000427314 3 6 -0.000035974 -0.000084836 0.000365915 4 6 0.000224833 0.000030159 -0.000333147 5 6 0.000187344 0.000098548 -0.000004116 6 6 0.000302517 -0.000069364 0.000121916 7 1 0.000013776 -0.000019019 -0.000001663 8 1 -0.000297839 -0.000084679 0.000008961 9 1 0.000089144 0.000153344 0.000271284 10 1 0.000020237 0.000019862 -0.000040020 11 1 -0.000227107 -0.000138433 -0.000025098 12 1 -0.000088508 -0.000062981 -0.000019346 13 6 -0.000438085 -0.000330284 0.000069662 14 1 0.000461879 0.000155536 -0.000042423 15 1 -0.000068476 0.000089643 0.000013051 16 1 0.000035735 0.000075406 -0.000056913 17 6 0.000057086 0.000003423 -0.000015196 18 1 0.000008243 -0.000041760 0.000036026 19 1 -0.000088833 0.000079737 0.000036594 20 1 -0.000028024 -0.000031421 -0.000035670 21 6 -0.000127189 0.000155735 0.000343276 22 1 0.000098569 -0.000110802 -0.000005050 23 1 0.000190051 0.000085218 -0.000264331 24 1 0.000014218 0.000049323 -0.000047919 25 6 0.000031151 0.000063288 0.000019690 26 1 -0.000016318 0.000006245 0.000008922 27 1 -0.000009504 0.000018798 -0.000021137 28 6 0.000114113 0.000047046 0.000063862 29 1 -0.000030131 -0.000149824 -0.000038010 30 1 0.000047477 0.000103977 -0.000065815 31 6 -0.000185332 -0.000158172 0.000050558 32 1 -0.000019292 0.000036638 0.000010027 33 6 0.000001700 0.000060749 0.000006303 34 6 0.000095203 -0.000280800 -0.000219703 35 1 0.000440053 0.000081023 0.000234806 36 1 -0.000402566 -0.000037787 0.000325016 37 1 -0.000037153 0.000254591 -0.000353453 38 6 0.000023945 0.000074310 -0.000028091 39 1 -0.000009884 -0.000001196 -0.000013523 40 7 -0.001392002 -0.001326661 0.001433688 41 1 -0.000163965 0.000141748 -0.000048764 42 1 -0.000013339 -0.000113987 -0.000056151 43 6 0.000039544 0.000014130 0.000034610 44 1 0.000009069 -0.000045295 -0.000029178 45 1 0.000013378 0.000051458 -0.000055192 46 6 0.000017890 0.000036979 0.000045812 47 6 -0.000055015 0.000044796 0.000164557 48 1 0.000094207 0.000076157 -0.000024649 49 1 0.000014042 -0.000089026 0.000054195 50 1 -0.000144704 -0.000021388 -0.000140659 51 6 -0.000104272 0.000000506 0.000087479 52 1 0.000010602 -0.000054282 -0.000035133 53 6 0.000000250 0.000053989 0.000119859 54 1 0.000025822 0.000089182 -0.000031657 55 1 0.000001421 -0.000182803 -0.000125333 56 17 0.000067315 0.000027991 0.000001146 57 1 0.000418048 0.000001356 0.000250678 58 1 0.000255501 -0.000008118 -0.001420246 59 1 0.000704838 0.001319634 -0.000263912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433688 RMS 0.000276673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt367 Step number 1 out of a maximum of 20 Point Number: 367 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15894 NET REACTION COORDINATE UP TO THIS POINT = 57.78296 # OF POINTS ALONG THE PATH = 367 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838232 0.674712 0.584917 2 6 0 -2.878458 -0.630379 0.150131 3 6 0 -3.530965 -1.069788 -1.055768 4 6 0 -3.413913 -0.221265 -2.242236 5 6 0 -4.277467 1.052154 -1.901635 6 6 0 -3.826441 1.657462 -0.588078 7 1 0 -1.938841 -0.128449 -0.109137 8 1 0 -2.383798 0.110876 -2.392667 9 1 0 -3.794219 -0.700736 -3.145443 10 1 0 -4.145903 1.746534 -2.734939 11 1 0 -5.335967 0.777737 -1.881239 12 1 0 -2.817425 2.071094 -0.701476 13 6 0 -3.163794 1.307843 1.799905 14 1 0 -2.132252 1.601024 1.588755 15 1 0 -3.725818 2.210566 2.058108 16 1 0 -3.174047 0.652241 2.672155 17 6 0 -5.256993 0.246589 0.954887 18 1 0 -5.266657 -0.504049 1.748815 19 1 0 -5.790250 1.124139 1.329320 20 1 0 -5.832820 -0.144944 0.113092 21 6 0 -4.421247 -2.237520 -1.099113 22 1 0 -3.796366 -3.071455 -1.463525 23 1 0 -4.810521 -2.533674 -0.126215 24 1 0 -5.219934 -2.120347 -1.835285 25 6 0 -2.641481 -1.657707 1.266167 26 1 0 -3.387249 -1.556689 2.059185 27 1 0 -2.763381 -2.671047 0.873015 28 6 0 -1.233174 -1.540213 1.880370 29 1 0 -1.126227 -0.571346 2.375235 30 1 0 -1.161161 -2.299874 2.668507 31 6 0 0.743123 -0.715168 0.645090 32 1 0 0.570975 0.215219 1.189690 33 6 0 -0.102221 -1.729763 0.895776 34 6 0 0.006248 -3.099623 0.286245 35 1 0 -0.864885 -3.342157 -0.333243 36 1 0 0.888389 -3.215256 -0.340668 37 1 0 0.051207 -3.864707 1.067630 38 6 0 1.951780 -0.692320 -0.239990 39 1 0 1.850004 0.124108 -0.966967 40 7 0 -5.864334 4.195155 0.637944 41 1 0 -4.487337 2.494014 -0.315105 42 1 0 2.038899 -1.614684 -0.819211 43 6 0 3.241285 -0.450805 0.570238 44 1 0 3.111249 0.443405 1.188241 45 1 0 3.378618 -1.292634 1.260869 46 6 0 4.476914 -0.297597 -0.281029 47 6 0 4.897159 -1.519539 -1.048759 48 1 0 5.912392 -1.449258 -1.440898 49 1 0 4.854410 -2.404107 -0.403359 50 1 0 4.227693 -1.710643 -1.896451 51 6 0 5.124266 0.878211 -0.301476 52 1 0 4.747182 1.685970 0.322404 53 6 0 6.345240 1.211355 -1.080637 54 1 0 6.228014 2.152853 -1.618832 55 1 0 6.630873 0.437284 -1.789996 56 17 0 7.770372 1.460318 0.011310 57 1 0 -6.787541 4.190422 0.217055 58 1 0 -6.004069 4.356009 1.629138 59 1 0 -5.392245 5.021771 0.282138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3792236 0.0734324 0.0680601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0473233283 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000063 0.000013 -0.000038 Rot= 1.000000 -0.000029 0.000003 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707819 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10699215D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73528805D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070573 0.000066865 -0.000068494 2 6 0.000216289 0.000143068 0.000428205 3 6 -0.000005362 -0.000021018 -0.000347066 4 6 -0.000126002 0.000011187 0.000189585 5 6 -0.000094726 -0.000050621 0.000019217 6 6 -0.000227788 0.000029005 -0.000162522 7 1 -0.000025724 0.000006931 -0.000008590 8 1 0.000135227 0.000036291 0.000000772 9 1 -0.000045264 -0.000076015 -0.000107523 10 1 -0.000028464 -0.000014883 0.000047809 11 1 0.000155499 0.000091995 0.000013772 12 1 0.000072223 0.000029414 0.000022501 13 6 0.000357243 0.000239451 -0.000063884 14 1 -0.000392813 -0.000098323 0.000040513 15 1 0.000052427 -0.000098941 -0.000024539 16 1 -0.000024844 -0.000065493 0.000079055 17 6 0.000007288 -0.000015874 -0.000009634 18 1 0.000014427 0.000003683 -0.000005175 19 1 0.000007772 -0.000006939 -0.000016783 20 1 0.000027496 0.000026042 0.000038401 21 6 0.000109109 -0.000086231 -0.000323609 22 1 -0.000074922 0.000117905 0.000034167 23 1 -0.000147242 -0.000078574 0.000211735 24 1 0.000025206 -0.000038708 0.000066302 25 6 0.000003314 -0.000083610 -0.000074192 26 1 -0.000004245 0.000024317 0.000001305 27 1 0.000007738 0.000014060 -0.000004979 28 6 -0.000001553 -0.000012737 -0.000022261 29 1 0.000012336 0.000012939 -0.000003378 30 1 -0.000012356 0.000000080 -0.000014047 31 6 0.000070646 0.000017998 -0.000098872 32 1 0.000018530 -0.000015574 0.000021837 33 6 -0.000001237 0.000029290 0.000048928 34 6 0.000064022 0.000548520 0.000085662 35 1 -0.000509136 -0.000119915 -0.000358689 36 1 0.000469285 -0.000052685 -0.000346563 37 1 -0.000019254 -0.000398431 0.000581225 38 6 -0.000027129 -0.000117294 0.000001167 39 1 -0.000010576 0.000004010 -0.000002518 40 7 0.000810099 0.000954831 -0.001062364 41 1 0.000096491 -0.000105728 0.000049549 42 1 0.000006672 0.000098671 0.000069046 43 6 -0.000118393 0.000003838 -0.000057767 44 1 -0.000008838 0.000110515 0.000063038 45 1 -0.000015315 -0.000081402 0.000073905 46 6 -0.000028215 -0.000036060 -0.000022465 47 6 -0.000006169 -0.000411371 -0.000336907 48 1 -0.000556512 -0.000062696 0.000148075 49 1 0.000085584 0.000440356 -0.000368426 50 1 0.000432319 0.000032059 0.000515867 51 6 0.000129542 0.000008564 -0.000034420 52 1 -0.000006097 0.000054584 0.000019503 53 6 0.000030840 -0.000157411 -0.000112517 54 1 -0.000007272 -0.000068009 0.000032241 55 1 0.000002660 0.000199715 0.000135522 56 17 0.000009133 -0.000018469 -0.000043453 57 1 -0.000114955 0.000013543 -0.000071089 58 1 -0.000200467 -0.000019726 0.000892414 59 1 -0.000517972 -0.000956990 0.000241408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062364 RMS 0.000228448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt368 Step number 1 out of a maximum of 20 Point Number: 368 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15517 NET REACTION COORDINATE UP TO THIS POINT = 57.93813 # OF POINTS ALONG THE PATH = 368 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838096 0.674557 0.584857 2 6 0 -2.877958 -0.629803 0.150369 3 6 0 -3.530503 -1.069866 -1.056660 4 6 0 -3.414622 -0.220886 -2.242464 5 6 0 -4.278263 1.052264 -1.901180 6 6 0 -3.826895 1.657347 -0.588097 7 1 0 -1.938651 -0.127650 -0.109275 8 1 0 -2.384337 0.111879 -2.392998 9 1 0 -3.794957 -0.700549 -3.145951 10 1 0 -4.147357 1.746900 -2.734216 11 1 0 -5.336407 0.778427 -1.880024 12 1 0 -2.817604 2.071119 -0.701209 13 6 0 -3.163483 1.307595 1.799927 14 1 0 -2.133166 1.600457 1.588239 15 1 0 -3.725420 2.209859 2.058770 16 1 0 -3.173965 0.651103 2.671892 17 6 0 -5.256340 0.246059 0.955221 18 1 0 -5.265400 -0.504161 1.749402 19 1 0 -5.790013 1.123666 1.329249 20 1 0 -5.832162 -0.146054 0.113836 21 6 0 -4.420258 -2.238368 -1.100147 22 1 0 -3.795344 -3.071808 -1.464377 23 1 0 -4.810639 -2.534811 -0.126892 24 1 0 -5.219048 -2.121680 -1.836094 25 6 0 -2.640658 -1.658581 1.264697 26 1 0 -3.387626 -1.559766 2.056945 27 1 0 -2.759887 -2.671456 0.869580 28 6 0 -1.233256 -1.539267 1.880200 29 1 0 -1.127285 -0.569698 2.373917 30 1 0 -1.161232 -2.297987 2.669143 31 6 0 0.743462 -0.714791 0.646011 32 1 0 0.571897 0.215267 1.191095 33 6 0 -0.101870 -1.729159 0.896537 34 6 0 0.005710 -3.099003 0.286379 35 1 0 -0.847658 -3.326408 -0.365237 36 1 0 0.908182 -3.227902 -0.310241 37 1 0 0.010657 -3.866581 1.068570 38 6 0 1.951465 -0.692930 -0.239108 39 1 0 1.848546 0.121208 -0.968525 40 7 0 -5.866601 4.195805 0.639487 41 1 0 -4.487275 2.493329 -0.313769 42 1 0 2.039083 -1.616552 -0.815676 43 6 0 3.240532 -0.448158 0.570343 44 1 0 3.110488 0.448538 1.185499 45 1 0 3.377764 -1.287909 1.264038 46 6 0 4.476199 -0.297439 -0.281915 47 6 0 4.894202 -1.520322 -1.049286 48 1 0 5.902038 -1.445148 -1.454897 49 1 0 4.866610 -2.401067 -0.400291 50 1 0 4.216554 -1.720399 -1.885934 51 6 0 5.126090 0.877209 -0.302529 52 1 0 4.750352 1.685934 0.321275 53 6 0 6.347415 1.209625 -1.081171 54 1 0 6.229785 2.150430 -1.620144 55 1 0 6.635116 0.436202 -1.789259 56 17 0 7.771194 1.460519 0.011670 57 1 0 -6.790124 4.189339 0.218636 58 1 0 -6.006979 4.354388 1.632902 59 1 0 -5.395355 5.019382 0.282748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3792190 0.0734229 0.0680535 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0562881383 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000065 -0.000048 0.000009 Rot= 1.000000 -0.000031 -0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708290 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10364386D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73369577D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081389 -0.000035654 0.000038403 2 6 -0.000224995 -0.000173088 -0.000424320 3 6 0.000014959 0.000055624 0.000355885 4 6 0.000092577 0.000014568 -0.000159435 5 6 0.000059738 0.000046610 -0.000035337 6 6 0.000219295 -0.000023317 0.000114235 7 1 0.000041347 0.000004335 0.000003540 8 1 -0.000084273 -0.000018407 -0.000002673 9 1 0.000025090 0.000057124 0.000052555 10 1 0.000011205 0.000005607 -0.000040194 11 1 -0.000127426 -0.000066737 -0.000012566 12 1 -0.000091519 -0.000020572 -0.000022028 13 6 -0.000308955 -0.000211473 0.000100589 14 1 0.000320176 0.000099121 -0.000018346 15 1 -0.000041590 0.000048369 0.000010597 16 1 0.000036655 0.000082724 -0.000065352 17 6 -0.000116325 0.000082691 0.000012515 18 1 -0.000007866 -0.000035554 0.000049836 19 1 0.000036772 -0.000072004 -0.000018215 20 1 -0.000017447 -0.000015174 -0.000021902 21 6 -0.000118389 0.000061188 0.000257894 22 1 0.000065708 -0.000079249 -0.000008462 23 1 0.000145132 0.000068313 -0.000214630 24 1 -0.000001329 0.000018059 -0.000041303 25 6 0.000000863 0.000056176 0.000050407 26 1 0.000020500 -0.000028679 -0.000006660 27 1 -0.000006915 -0.000010737 0.000006893 28 6 -0.000034883 0.000035700 0.000031283 29 1 -0.000009048 -0.000005256 0.000006829 30 1 0.000004210 -0.000022949 0.000014663 31 6 0.000045220 0.000024850 0.000008277 32 1 -0.000001518 0.000075823 0.000023553 33 6 -0.000071116 -0.000093875 0.000005958 34 6 -0.000049644 -0.000276685 0.000070940 35 1 0.000110337 0.000052530 0.000141370 36 1 -0.000142116 0.000047007 0.000087796 37 1 0.000033120 0.000148206 -0.000259817 38 6 0.000056915 0.000049666 -0.000007996 39 1 0.000011312 0.000012573 -0.000001614 40 7 -0.000787075 -0.000920188 0.001038859 41 1 -0.000086781 0.000110715 -0.000011312 42 1 -0.000000479 -0.000058627 -0.000040955 43 6 0.000101049 0.000094714 0.000029597 44 1 0.000014911 -0.000137957 -0.000079290 45 1 0.000018425 0.000072107 -0.000058270 46 6 0.000032561 0.000115362 0.000039603 47 6 -0.000077928 0.000389761 0.000274168 48 1 0.000456594 0.000037932 -0.000197218 49 1 -0.000007174 -0.000304005 0.000295518 50 1 -0.000356810 -0.000071040 -0.000349761 51 6 -0.000170952 -0.000087027 0.000074594 52 1 0.000007576 -0.000070725 -0.000032384 53 6 0.000000168 0.000118685 0.000125934 54 1 0.000005516 0.000059138 -0.000022485 55 1 0.000008321 -0.000223486 -0.000169528 56 17 0.000089262 0.000017787 0.000040938 57 1 0.000152568 0.000028012 0.000056079 58 1 0.000182767 -0.000008684 -0.000900616 59 1 0.000440313 0.000880075 -0.000196638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038859 RMS 0.000197711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt369 Step number 1 out of a maximum of 20 Point Number: 369 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15280 NET REACTION COORDINATE UP TO THIS POINT = 58.09094 # OF POINTS ALONG THE PATH = 369 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.839197 0.674365 0.584860 2 6 0 -2.878541 -0.630316 0.149273 3 6 0 -3.530772 -1.069065 -1.056803 4 6 0 -3.414002 -0.219670 -2.242780 5 6 0 -4.278365 1.053158 -1.901557 6 6 0 -3.827721 1.657951 -0.587507 7 1 0 -1.939037 -0.127559 -0.109306 8 1 0 -2.383826 0.113288 -2.392596 9 1 0 -3.793709 -0.698768 -3.146687 10 1 0 -4.147058 1.748030 -2.734481 11 1 0 -5.336759 0.778353 -1.881394 12 1 0 -2.819026 2.072374 -0.700657 13 6 0 -3.165475 1.307213 1.800617 14 1 0 -2.133819 1.600750 1.590119 15 1 0 -3.727953 2.209656 2.058818 16 1 0 -3.175809 0.651295 2.672580 17 6 0 -5.258044 0.245277 0.954205 18 1 0 -5.267646 -0.505958 1.747665 19 1 0 -5.791466 1.122215 1.329123 20 1 0 -5.833458 -0.145837 0.111918 21 6 0 -4.420097 -2.237696 -1.100985 22 1 0 -3.794265 -3.071066 -1.465200 23 1 0 -4.809283 -2.534416 -0.128351 24 1 0 -5.218602 -2.121214 -1.837290 25 6 0 -2.641174 -1.658299 1.264617 26 1 0 -3.388530 -1.560077 2.056449 27 1 0 -2.759618 -2.671515 0.870003 28 6 0 -1.234205 -1.538259 1.881159 29 1 0 -1.128656 -0.568445 2.374591 30 1 0 -1.162816 -2.296861 2.670468 31 6 0 0.744421 -0.714863 0.647634 32 1 0 0.573597 0.215739 1.192689 33 6 0 -0.102101 -1.728861 0.898103 34 6 0 0.003776 -3.098613 0.286918 35 1 0 -0.850330 -3.323696 -0.363737 36 1 0 0.905128 -3.226689 -0.310757 37 1 0 0.009216 -3.867442 1.066555 38 6 0 1.952118 -0.693209 -0.238643 39 1 0 1.848914 0.121706 -0.967216 40 7 0 -5.867617 4.193414 0.640364 41 1 0 -4.488841 2.493997 -0.313626 42 1 0 2.037768 -1.616653 -0.816124 43 6 0 3.242612 -0.449735 0.569274 44 1 0 3.112799 0.445119 1.186167 45 1 0 3.381217 -1.290371 1.261223 46 6 0 4.477461 -0.296967 -0.283400 47 6 0 4.896639 -1.520708 -1.047867 48 1 0 5.889082 -1.432224 -1.490297 49 1 0 4.909061 -2.392435 -0.384306 50 1 0 4.193532 -1.747908 -1.857727 51 6 0 5.125910 0.878128 -0.303493 52 1 0 4.749020 1.685806 0.320565 53 6 0 6.347761 1.211424 -1.081580 54 1 0 6.231154 2.153427 -1.619077 55 1 0 6.633982 0.437714 -1.791402 56 17 0 7.772512 1.459587 0.011167 57 1 0 -6.790391 4.189919 0.218269 58 1 0 -6.008382 4.352470 1.631649 59 1 0 -5.395374 5.021076 0.286627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3792853 0.0733961 0.0680352 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8873848995 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000055 0.000027 0.000024 Rot= 1.000000 -0.000024 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708227 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10375779D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73648128D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086572 0.000046926 -0.000004189 2 6 0.000274840 0.000250119 0.000521855 3 6 -0.000041824 -0.000116758 -0.000492638 4 6 -0.000084723 0.000034436 0.000129577 5 6 -0.000068581 -0.000032786 0.000050619 6 6 -0.000218848 -0.000027949 -0.000163810 7 1 -0.000091129 -0.000020480 -0.000009567 8 1 -0.000003396 -0.000008822 0.000008256 9 1 -0.000006361 -0.000024255 0.000020829 10 1 -0.000022789 -0.000005430 0.000051257 11 1 0.000158205 0.000070433 0.000009928 12 1 0.000101728 0.000002501 0.000033534 13 6 0.000393821 0.000205559 -0.000172402 14 1 -0.000448764 -0.000094750 0.000037170 15 1 0.000056016 -0.000102235 -0.000021694 16 1 -0.000050205 -0.000091258 0.000091350 17 6 0.000180348 -0.000142562 -0.000053482 18 1 0.000026937 0.000030395 -0.000046791 19 1 -0.000081606 0.000118561 0.000027984 20 1 0.000030507 0.000028336 0.000051081 21 6 0.000239721 -0.000030911 -0.000330164 22 1 -0.000084506 0.000151060 0.000040421 23 1 -0.000183623 -0.000098908 0.000285208 24 1 -0.000018095 -0.000014361 0.000016604 25 6 -0.000000794 -0.000060665 -0.000067710 26 1 -0.000038109 0.000043203 0.000008349 27 1 0.000004393 0.000010661 -0.000006562 28 6 0.000067482 -0.000004857 -0.000016694 29 1 0.000000299 -0.000037787 -0.000016044 30 1 0.000007423 0.000049560 -0.000041298 31 6 -0.000125639 -0.000081714 0.000099908 32 1 -0.000001746 -0.000139947 -0.000050751 33 6 0.000130773 0.000161989 -0.000007480 34 6 -0.000012303 0.000371154 -0.000122039 35 1 -0.000088465 -0.000046189 -0.000075244 36 1 0.000093928 -0.000030097 -0.000108411 37 1 0.000019587 -0.000155509 0.000269590 38 6 -0.000074341 -0.000089193 0.000033929 39 1 -0.000007911 -0.000024249 0.000008995 40 7 0.000827828 0.001133670 -0.001241747 41 1 0.000045831 -0.000106574 0.000006552 42 1 0.000000516 0.000072314 0.000043456 43 6 -0.000108827 -0.000141680 -0.000030496 44 1 -0.000003574 0.000179070 0.000102898 45 1 -0.000022873 -0.000073547 0.000043169 46 6 -0.000013698 -0.000176614 -0.000098338 47 6 0.000084727 -0.000350747 -0.000207480 48 1 -0.000374159 0.000021277 0.000219769 49 1 0.000011625 0.000187400 -0.000199315 50 1 0.000270341 0.000076109 0.000217382 51 6 0.000277522 0.000131223 -0.000167042 52 1 -0.000006387 0.000084913 0.000030929 53 6 0.000014736 -0.000176770 -0.000204658 54 1 -0.000007747 -0.000085877 0.000041337 55 1 -0.000030694 0.000339604 0.000253837 56 17 -0.000065294 -0.000062296 -0.000043850 57 1 -0.000064395 -0.000029166 -0.000004363 58 1 -0.000232783 -0.000019576 0.000942831 59 1 -0.000548372 -0.001095954 0.000305656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241747 RMS 0.000229408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt370 Step number 1 out of a maximum of 20 Point Number: 370 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15766 NET REACTION COORDINATE UP TO THIS POINT = 58.24859 # OF POINTS ALONG THE PATH = 370 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.839008 0.674608 0.584732 2 6 0 -2.878136 -0.628847 0.150440 3 6 0 -3.529612 -1.068731 -1.057290 4 6 0 -3.413583 -0.219140 -2.242636 5 6 0 -4.278282 1.053155 -1.901224 6 6 0 -3.827991 1.657934 -0.587706 7 1 0 -1.938920 -0.126349 -0.108481 8 1 0 -2.383764 0.114202 -2.392778 9 1 0 -3.793264 -0.698551 -3.146200 10 1 0 -4.147516 1.748268 -2.733880 11 1 0 -5.336230 0.778303 -1.880756 12 1 0 -2.818980 2.072552 -0.700135 13 6 0 -3.165126 1.307402 1.800053 14 1 0 -2.134667 1.600542 1.589018 15 1 0 -3.727359 2.209559 2.058943 16 1 0 -3.176029 0.650625 2.671789 17 6 0 -5.256967 0.245150 0.954433 18 1 0 -5.265947 -0.505656 1.748009 19 1 0 -5.791499 1.122322 1.328807 20 1 0 -5.832342 -0.146592 0.112629 21 6 0 -4.418876 -2.237261 -1.102006 22 1 0 -3.793425 -3.070036 -1.466878 23 1 0 -4.809741 -2.534860 -0.129284 24 1 0 -5.217327 -2.120128 -1.838576 25 6 0 -2.641523 -1.657134 1.265469 26 1 0 -3.388110 -1.556832 2.057866 27 1 0 -2.762607 -2.670145 0.871350 28 6 0 -1.233726 -1.539384 1.880857 29 1 0 -1.127666 -0.570985 2.376636 30 1 0 -1.161906 -2.299632 2.668293 31 6 0 0.744066 -0.713418 0.649019 32 1 0 0.573186 0.215327 1.196374 33 6 0 -0.102370 -1.727517 0.896727 34 6 0 0.004807 -3.096209 0.284751 35 1 0 -0.866052 -3.336378 -0.337142 36 1 0 0.888402 -3.213198 -0.340774 37 1 0 0.046323 -3.862460 1.066577 38 6 0 1.951430 -0.689989 -0.237320 39 1 0 1.849057 0.127837 -0.962591 40 7 0 -5.870899 4.192565 0.641327 41 1 0 -4.489734 2.493226 -0.313601 42 1 0 2.035758 -1.611074 -0.818299 43 6 0 3.243369 -0.451828 0.570055 44 1 0 3.116844 0.442382 1.189626 45 1 0 3.380574 -1.294964 1.259457 46 6 0 4.478121 -0.299382 -0.284094 47 6 0 4.899575 -1.523736 -1.046390 48 1 0 5.886668 -1.427700 -1.497209 49 1 0 4.925774 -2.392052 -0.379146 50 1 0 4.191880 -1.760228 -1.848919 51 6 0 5.125641 0.876769 -0.306181 52 1 0 4.747567 1.684894 0.317083 53 6 0 6.347280 1.212593 -1.082907 54 1 0 6.229873 2.155988 -1.617309 55 1 0 6.635834 0.442872 -1.794326 56 17 0 7.770785 1.458605 0.011618 57 1 0 -6.792301 4.187212 0.216203 58 1 0 -6.016031 4.349610 1.634126 59 1 0 -5.397235 5.016751 0.288568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3794246 0.0733988 0.0680425 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0050658851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000056 0.000017 0.000044 Rot= 1.000000 -0.000053 -0.000013 -0.000012 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708488 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10683146D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73462998D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074375 0.000022246 -0.000030725 2 6 -0.000211142 -0.000203568 -0.000386239 3 6 0.000066256 0.000117131 0.000438810 4 6 0.000008218 0.000001414 -0.000024504 5 6 0.000036066 0.000013499 -0.000059309 6 6 0.000072610 0.000099694 0.000110371 7 1 0.000094048 0.000031954 0.000005263 8 1 0.000113229 0.000048610 -0.000005835 9 1 -0.000033754 -0.000029550 -0.000102790 10 1 0.000006210 0.000005610 -0.000045295 11 1 -0.000101425 -0.000035601 -0.000004370 12 1 -0.000101597 -0.000000086 -0.000019702 13 6 -0.000261531 -0.000094774 0.000210498 14 1 0.000270882 0.000078573 -0.000010529 15 1 -0.000019109 0.000009796 0.000001703 16 1 0.000054014 0.000099673 -0.000049283 17 6 -0.000266453 0.000194100 0.000049583 18 1 -0.000011702 -0.000040659 0.000071896 19 1 0.000115775 -0.000164329 -0.000043954 20 1 -0.000030344 -0.000039382 -0.000050091 21 6 -0.000278294 -0.000032398 0.000140026 22 1 0.000057856 -0.000091538 -0.000004066 23 1 0.000150186 0.000078892 -0.000228821 24 1 0.000083536 -0.000013961 0.000067597 25 6 0.000030844 0.000005808 0.000007873 26 1 0.000038446 -0.000020087 -0.000000075 27 1 -0.000004291 0.000001500 -0.000000669 28 6 -0.000084185 -0.000015565 -0.000005742 29 1 0.000020151 0.000063833 0.000018002 30 1 -0.000006181 -0.000058363 0.000038892 31 6 0.000168106 0.000091223 -0.000101166 32 1 -0.000000273 0.000126526 0.000051603 33 6 -0.000126435 -0.000096842 0.000067656 34 6 0.000035464 -0.000029139 0.000155852 35 1 -0.000186951 -0.000053457 -0.000128708 36 1 0.000189019 -0.000016135 -0.000104367 37 1 -0.000021110 -0.000047291 0.000029102 38 6 0.000084622 0.000088497 -0.000010080 39 1 0.000004030 0.000028188 -0.000023619 40 7 -0.000548641 -0.000768447 0.000932292 41 1 0.000052848 0.000009179 0.000000232 42 1 -0.000001273 -0.000053681 -0.000028708 43 6 0.000106083 0.000124028 0.000004251 44 1 -0.000005808 -0.000174057 -0.000095379 45 1 0.000005011 0.000044931 -0.000003153 46 6 0.000021244 0.000170281 0.000060319 47 6 -0.000060112 0.000015080 0.000108764 48 1 0.000096040 -0.000069780 -0.000051350 49 1 -0.000048150 0.000083836 -0.000092487 50 1 0.000067695 0.000010810 0.000042749 51 6 -0.000308974 -0.000146748 0.000130749 52 1 0.000007490 -0.000083502 -0.000033915 53 6 -0.000031823 0.000219905 0.000162110 54 1 -0.000002098 0.000060994 -0.000027050 55 1 0.000029730 -0.000324000 -0.000245567 56 17 0.000058342 0.000002268 0.000047435 57 1 0.000050371 0.000059274 -0.000033978 58 1 0.000171644 -0.000018849 -0.000730135 59 1 0.000311214 0.000714440 -0.000171964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932292 RMS 0.000166772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt371 Step number 1 out of a maximum of 20 Point Number: 371 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15086 NET REACTION COORDINATE UP TO THIS POINT = 58.39945 # OF POINTS ALONG THE PATH = 371 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840342 0.675322 0.585058 2 6 0 -2.878121 -0.628745 0.150255 3 6 0 -3.529343 -1.068003 -1.056323 4 6 0 -3.412260 -0.218371 -2.242170 5 6 0 -4.277982 1.053735 -1.901762 6 6 0 -3.828883 1.658787 -0.587324 7 1 0 -1.938988 -0.125027 -0.107740 8 1 0 -2.381937 0.115515 -2.390800 9 1 0 -3.790647 -0.697974 -3.146615 10 1 0 -4.146512 1.748847 -2.734482 11 1 0 -5.336175 0.778275 -1.882475 12 1 0 -2.820337 2.073829 -0.699593 13 6 0 -3.167382 1.308305 1.801347 14 1 0 -2.135841 1.601885 1.591230 15 1 0 -3.730048 2.210597 2.059242 16 1 0 -3.177931 0.652362 2.673371 17 6 0 -5.259122 0.245128 0.953498 18 1 0 -5.268483 -0.506383 1.746702 19 1 0 -5.793114 1.121590 1.328540 20 1 0 -5.833762 -0.146259 0.110704 21 6 0 -4.418312 -2.237139 -1.101671 22 1 0 -3.792452 -3.069962 -1.466985 23 1 0 -4.807462 -2.534808 -0.129282 24 1 0 -5.216913 -2.119831 -1.837362 25 6 0 -2.641001 -1.656417 1.265736 26 1 0 -3.386329 -1.555031 2.059158 27 1 0 -2.763806 -2.669481 0.872420 28 6 0 -1.232717 -1.539533 1.880084 29 1 0 -1.125627 -0.570985 2.375937 30 1 0 -1.161051 -2.300162 2.667456 31 6 0 0.744213 -0.712908 0.646028 32 1 0 0.572675 0.216585 1.192692 33 6 0 -0.101596 -1.727787 0.895250 34 6 0 0.007430 -3.097793 0.285728 35 1 0 -0.877821 -3.352331 -0.311822 36 1 0 0.876513 -3.205949 -0.363231 37 1 0 0.079350 -3.860547 1.070023 38 6 0 1.952377 -0.689009 -0.239468 39 1 0 1.851232 0.130028 -0.963666 40 7 0 -5.872440 4.190729 0.642196 41 1 0 -4.490392 2.494030 -0.313585 42 1 0 2.037301 -1.609719 -0.821388 43 6 0 3.243025 -0.452215 0.570180 44 1 0 3.115077 0.440515 1.190526 45 1 0 3.379193 -1.296057 1.258833 46 6 0 4.478187 -0.299020 -0.281974 47 6 0 4.900499 -1.522715 -1.045240 48 1 0 5.899340 -1.437725 -1.471644 49 1 0 4.898431 -2.396889 -0.386684 50 1 0 4.209714 -1.742282 -1.866297 51 6 0 5.124380 0.877351 -0.303992 52 1 0 4.745952 1.685277 0.318838 53 6 0 6.345939 1.211643 -1.082299 54 1 0 6.229277 2.154717 -1.617848 55 1 0 6.631465 0.439183 -1.793867 56 17 0 7.771417 1.457272 0.010354 57 1 0 -6.793666 4.187199 0.216485 58 1 0 -6.017187 4.348435 1.633409 59 1 0 -5.399290 5.018468 0.290993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795294 0.0733921 0.0680373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8690621923 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000000 0.000035 0.000038 Rot= 1.000000 -0.000034 -0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708175 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10843822D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73668515D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085423 -0.000043989 0.000053810 2 6 0.000177495 0.000241108 0.000387948 3 6 -0.000035831 -0.000111099 -0.000468195 4 6 0.000025113 0.000029119 0.000037365 5 6 -0.000046335 -0.000015440 0.000050314 6 6 0.000002082 -0.000167638 -0.000159769 7 1 -0.000099368 -0.000046865 -0.000011490 8 1 -0.000167046 -0.000066201 0.000003926 9 1 0.000042715 0.000050320 0.000129773 10 1 -0.000018316 -0.000018885 0.000055327 11 1 0.000131407 0.000044917 0.000006517 12 1 0.000098351 0.000014294 0.000012894 13 6 0.000303321 0.000109529 -0.000215593 14 1 -0.000339659 -0.000059222 0.000026883 15 1 0.000015447 -0.000051989 -0.000003026 16 1 -0.000052177 -0.000070940 0.000047506 17 6 0.000239759 -0.000190082 -0.000074381 18 1 0.000019479 0.000023996 -0.000045449 19 1 -0.000122705 0.000144536 0.000022525 20 1 0.000048411 0.000066965 0.000098782 21 6 0.000404231 0.000051208 -0.000126007 22 1 -0.000080450 0.000156746 0.000033908 23 1 -0.000173094 -0.000102198 0.000263582 24 1 -0.000130341 0.000000022 -0.000120995 25 6 -0.000058457 0.000023310 0.000054854 26 1 -0.000015379 -0.000003150 -0.000019878 27 1 0.000015496 -0.000012635 0.000013971 28 6 0.000098948 0.000003401 0.000004366 29 1 -0.000027599 -0.000088930 -0.000030367 30 1 0.000013653 0.000051231 -0.000045031 31 6 -0.000161448 -0.000066709 0.000045055 32 1 0.000000223 -0.000101958 -0.000061803 33 6 0.000092769 0.000046312 -0.000096052 34 6 -0.000014139 -0.000354796 -0.000219182 35 1 0.000549956 0.000144479 0.000298462 36 1 -0.000432948 0.000003366 0.000365728 37 1 -0.000049861 0.000314589 -0.000367396 38 6 -0.000083722 -0.000059039 -0.000055557 39 1 0.000012230 -0.000037876 0.000009290 40 7 0.000543285 0.000858045 -0.000960391 41 1 -0.000121526 0.000076591 0.000032364 42 1 0.000013152 0.000068264 0.000028274 43 6 -0.000098351 -0.000173747 0.000004093 44 1 0.000009589 0.000187679 0.000095354 45 1 -0.000013357 -0.000006859 -0.000008988 46 6 0.000011268 -0.000157754 -0.000050170 47 6 0.000083948 0.000257359 0.000035263 48 1 0.000176339 0.000071523 -0.000043936 49 1 -0.000007898 -0.000291888 0.000296299 50 1 -0.000281248 -0.000012294 -0.000269698 51 6 0.000287226 0.000103322 -0.000128669 52 1 0.000004518 0.000074874 0.000035076 53 6 -0.000017926 -0.000241518 -0.000163907 54 1 -0.000004910 -0.000088353 0.000029043 55 1 -0.000038417 0.000347779 0.000286822 56 17 -0.000082193 -0.000057803 -0.000082735 57 1 0.000016361 -0.000032878 0.000045558 58 1 -0.000183167 -0.000023691 0.000680206 59 1 -0.000393480 -0.000808463 0.000237526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960391 RMS 0.000199239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt372 Step number 1 out of a maximum of 20 Point Number: 372 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15651 NET REACTION COORDINATE UP TO THIS POINT = 58.55596 # OF POINTS ALONG THE PATH = 372 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.839890 0.675010 0.584851 2 6 0 -2.877806 -0.627911 0.150993 3 6 0 -3.528492 -1.067789 -1.057000 4 6 0 -3.412107 -0.218082 -2.242210 5 6 0 -4.277838 1.053696 -1.901286 6 6 0 -3.828775 1.658718 -0.587400 7 1 0 -1.938722 -0.124894 -0.107450 8 1 0 -2.382453 0.115661 -2.391784 9 1 0 -3.790982 -0.697555 -3.146026 10 1 0 -4.147034 1.748802 -2.733889 11 1 0 -5.335652 0.778135 -1.881497 12 1 0 -2.820120 2.074437 -0.699252 13 6 0 -3.167007 1.308346 1.800549 14 1 0 -2.136677 1.602702 1.589877 15 1 0 -3.730439 2.209867 2.059443 16 1 0 -3.177212 0.651466 2.672178 17 6 0 -5.257849 0.244835 0.953933 18 1 0 -5.266912 -0.506101 1.747455 19 1 0 -5.792961 1.121723 1.328042 20 1 0 -5.832730 -0.146845 0.111873 21 6 0 -4.417304 -2.236607 -1.102148 22 1 0 -3.791623 -3.068996 -1.467507 23 1 0 -4.808102 -2.534789 -0.129606 24 1 0 -5.215929 -2.119521 -1.838811 25 6 0 -2.640732 -1.656261 1.265985 26 1 0 -3.386442 -1.555919 2.059128 27 1 0 -2.762304 -2.669322 0.872143 28 6 0 -1.232281 -1.538719 1.880004 29 1 0 -1.125608 -0.570056 2.375046 30 1 0 -1.160026 -2.298459 2.667860 31 6 0 0.743259 -0.713105 0.643732 32 1 0 0.570691 0.217651 1.187605 33 6 0 -0.101375 -1.728067 0.895408 34 6 0 0.008365 -3.098739 0.287838 35 1 0 -0.863612 -3.344159 -0.329271 36 1 0 0.889345 -3.214016 -0.340748 37 1 0 0.056317 -3.862125 1.071127 38 6 0 1.952150 -0.690492 -0.240726 39 1 0 1.851192 0.126203 -0.967501 40 7 0 -5.874781 4.190879 0.643885 41 1 0 -4.491597 2.493586 -0.313228 42 1 0 2.039508 -1.612382 -0.820057 43 6 0 3.241503 -0.449929 0.569975 44 1 0 3.112792 0.445590 1.187139 45 1 0 3.377265 -1.291474 1.261525 46 6 0 4.477773 -0.298910 -0.281406 47 6 0 4.897945 -1.522164 -1.046931 48 1 0 5.910131 -1.450015 -1.445106 49 1 0 4.862147 -2.403928 -0.397798 50 1 0 4.224625 -1.719134 -1.889476 51 6 0 5.125964 0.876551 -0.303274 52 1 0 4.749148 1.685499 0.319558 53 6 0 6.346986 1.209052 -1.082022 54 1 0 6.229675 2.150386 -1.620083 55 1 0 6.633754 0.436153 -1.790876 56 17 0 7.771413 1.457722 0.010482 57 1 0 -6.796608 4.184486 0.219904 58 1 0 -6.018883 4.347075 1.636839 59 1 0 -5.403260 5.016638 0.291212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795636 0.0733943 0.0680408 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0063020437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 -0.000022 -0.000015 Rot= 1.000000 -0.000037 0.000000 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708419 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10810259D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73413805D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126467 0.000096839 0.000016173 2 6 -0.000176405 -0.000163511 -0.000306846 3 6 0.000055011 0.000071659 0.000410515 4 6 -0.000070199 0.000007545 -0.000007955 5 6 0.000023961 0.000005241 -0.000037519 6 6 -0.000079977 0.000195624 0.000148866 7 1 0.000066784 0.000044807 0.000006208 8 1 0.000178178 0.000082027 -0.000000456 9 1 -0.000052274 -0.000050815 -0.000122592 10 1 0.000010599 0.000031648 -0.000058112 11 1 -0.000077601 -0.000033175 -0.000002065 12 1 -0.000115596 -0.000037419 0.000002753 13 6 -0.000197261 -0.000061749 0.000189255 14 1 0.000183347 0.000062558 -0.000006573 15 1 0.000022833 -0.000040111 -0.000012859 16 1 0.000038274 0.000078990 -0.000032635 17 6 -0.000218005 0.000181848 0.000067381 18 1 0.000000611 -0.000020326 0.000044188 19 1 0.000120339 -0.000141394 -0.000019773 20 1 -0.000047771 -0.000082676 -0.000095497 21 6 -0.000381146 -0.000042139 0.000023357 22 1 0.000063612 -0.000087116 0.000001009 23 1 0.000145955 0.000081475 -0.000217148 24 1 0.000167005 -0.000017527 0.000146408 25 6 0.000082155 -0.000015187 -0.000060978 26 1 0.000003049 0.000014021 0.000009690 27 1 -0.000014312 0.000004708 -0.000023189 28 6 -0.000064280 -0.000030065 -0.000066334 29 1 0.000030073 0.000103734 0.000028949 30 1 -0.000011087 -0.000051663 0.000053844 31 6 0.000009664 0.000004520 -0.000012217 32 1 -0.000001782 -0.000026396 0.000016178 33 6 0.000023092 0.000023242 0.000016349 34 6 0.000066635 0.000464319 0.000244512 35 1 -0.000525043 -0.000122619 -0.000346568 36 1 0.000489682 -0.000051124 -0.000333131 37 1 -0.000014380 -0.000302798 0.000405086 38 6 0.000042441 0.000070582 0.000026324 39 1 -0.000017218 0.000006231 -0.000005102 40 7 -0.000359001 -0.000561154 0.000767415 41 1 0.000176040 -0.000152033 -0.000070045 42 1 -0.000027060 -0.000092024 -0.000030328 43 6 0.000041468 0.000174800 0.000026691 44 1 -0.000012147 -0.000150814 -0.000077202 45 1 0.000005617 0.000016540 0.000005597 46 6 -0.000026133 0.000099788 0.000052546 47 6 -0.000100233 -0.000256050 -0.000059111 48 1 -0.000234851 -0.000009938 0.000042415 49 1 0.000063153 0.000251800 -0.000246291 50 1 0.000208385 -0.000009454 0.000246027 51 6 -0.000177990 -0.000038670 0.000125131 52 1 0.000001640 -0.000058136 -0.000033957 53 6 0.000042306 0.000157950 0.000144205 54 1 0.000012976 0.000074438 -0.000022974 55 1 0.000033994 -0.000284661 -0.000231105 56 17 0.000119794 0.000043670 0.000044160 57 1 -0.000040540 0.000029997 -0.000054403 58 1 0.000137845 -0.000019101 -0.000607496 59 1 0.000249308 0.000529245 -0.000110774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767415 RMS 0.000167678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt373 Step number 1 out of a maximum of 20 Point Number: 373 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15497 NET REACTION COORDINATE UP TO THIS POINT = 58.71092 # OF POINTS ALONG THE PATH = 373 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840282 0.674710 0.585700 2 6 0 -2.877999 -0.628286 0.149491 3 6 0 -3.528918 -1.067340 -1.057445 4 6 0 -3.412235 -0.216955 -2.242700 5 6 0 -4.278315 1.054523 -1.901052 6 6 0 -3.829318 1.658761 -0.586223 7 1 0 -1.939128 -0.124009 -0.108332 8 1 0 -2.382022 0.117689 -2.391115 9 1 0 -3.790569 -0.696039 -3.147417 10 1 0 -4.147154 1.750467 -2.733197 11 1 0 -5.336330 0.778588 -1.881772 12 1 0 -2.820808 2.073810 -0.698271 13 6 0 -3.167911 1.307205 1.802334 14 1 0 -2.136885 1.602115 1.592352 15 1 0 -3.731455 2.208644 2.061012 16 1 0 -3.178002 0.650485 2.673813 17 6 0 -5.258799 0.243478 0.953681 18 1 0 -5.267732 -0.508072 1.746746 19 1 0 -5.793529 1.119579 1.328728 20 1 0 -5.832969 -0.148467 0.110701 21 6 0 -4.417274 -2.236856 -1.103161 22 1 0 -3.790678 -3.069399 -1.467859 23 1 0 -4.806631 -2.534619 -0.130807 24 1 0 -5.215444 -2.120109 -1.839180 25 6 0 -2.640000 -1.657157 1.263591 26 1 0 -3.387291 -1.559346 2.055630 27 1 0 -2.758398 -2.670026 0.868096 28 6 0 -1.233099 -1.536625 1.879793 29 1 0 -1.127636 -0.566150 2.372317 30 1 0 -1.161332 -2.294381 2.669938 31 6 0 0.743957 -0.712608 0.645846 32 1 0 0.571939 0.217644 1.190384 33 6 0 -0.101086 -1.727089 0.896807 34 6 0 0.007245 -3.097554 0.288262 35 1 0 -0.848926 -3.328038 -0.359369 36 1 0 0.907833 -3.225808 -0.312076 37 1 0 0.016871 -3.863968 1.071887 38 6 0 1.951989 -0.691280 -0.239480 39 1 0 1.849288 0.122829 -0.968967 40 7 0 -5.875904 4.188336 0.644429 41 1 0 -4.490707 2.493652 -0.312574 42 1 0 2.038396 -1.615426 -0.815965 43 6 0 3.241342 -0.447188 0.569801 44 1 0 3.111358 0.449088 1.184799 45 1 0 3.378180 -1.286799 1.263536 46 6 0 4.477104 -0.297537 -0.282047 47 6 0 4.894954 -1.522118 -1.046763 48 1 0 5.899613 -1.444906 -1.460297 49 1 0 4.875707 -2.400004 -0.393428 50 1 0 4.211894 -1.729085 -1.877558 51 6 0 5.127154 0.876905 -0.303944 52 1 0 4.751155 1.686325 0.318517 53 6 0 6.349421 1.207375 -1.082651 54 1 0 6.233584 2.148154 -1.622476 55 1 0 6.635283 0.431859 -1.790519 56 17 0 7.773870 1.457210 0.009972 57 1 0 -6.798146 4.182623 0.220587 58 1 0 -6.019022 4.345221 1.636154 59 1 0 -5.404890 5.016644 0.292486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3797285 0.0733718 0.0680290 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9684846928 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000092 -0.000027 -0.000004 Rot= 1.000000 -0.000034 -0.000000 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708627 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10393020D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73511008D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166580 -0.000102489 -0.000076553 2 6 0.000197890 0.000168625 0.000312419 3 6 -0.000052647 -0.000039092 -0.000450034 4 6 0.000104609 0.000025700 0.000017430 5 6 -0.000040675 0.000003535 0.000050001 6 6 0.000131435 -0.000273589 -0.000216072 7 1 -0.000072638 -0.000055303 -0.000015741 8 1 -0.000224308 -0.000104947 0.000001501 9 1 0.000046790 0.000056420 0.000110408 10 1 -0.000030762 -0.000050840 0.000075412 11 1 0.000093004 0.000053018 -0.000003251 12 1 0.000129103 0.000049800 -0.000003355 13 6 0.000225421 0.000090063 -0.000159398 14 1 -0.000238338 -0.000048231 0.000030645 15 1 -0.000008413 -0.000009851 0.000007813 16 1 -0.000027777 -0.000058517 0.000032597 17 6 0.000155819 -0.000145783 -0.000108330 18 1 0.000010256 -0.000006600 -0.000001968 19 1 -0.000113289 0.000097864 -0.000001289 20 1 0.000073561 0.000112358 0.000145020 21 6 0.000472958 0.000018893 -0.000033681 22 1 -0.000086906 0.000144589 0.000030632 23 1 -0.000156291 -0.000095591 0.000227261 24 1 -0.000198719 0.000005157 -0.000185860 25 6 -0.000081933 -0.000023237 0.000048670 26 1 -0.000001640 -0.000016209 -0.000006899 27 1 0.000022827 0.000005759 0.000034904 28 6 0.000048725 0.000064832 0.000105879 29 1 -0.000040355 -0.000135818 -0.000035943 30 1 0.000011007 0.000050015 -0.000079490 31 6 0.000101245 0.000007044 -0.000066483 32 1 0.000009935 0.000106857 0.000013861 33 6 -0.000106406 -0.000107363 0.000044274 34 6 -0.000105712 -0.000474597 -0.000116292 35 1 0.000380956 0.000112411 0.000288979 36 1 -0.000383359 0.000091949 0.000242929 37 1 0.000042497 0.000244991 -0.000362293 38 6 -0.000014057 -0.000134854 -0.000049472 39 1 0.000021377 0.000000592 0.000004258 40 7 0.000298832 0.000612012 -0.000787274 41 1 -0.000254582 0.000228228 0.000131087 42 1 0.000035064 0.000140056 0.000053867 43 6 -0.000032872 -0.000103514 -0.000045897 44 1 0.000025777 0.000122087 0.000059159 45 1 -0.000002381 -0.000002904 -0.000005191 46 6 0.000050306 -0.000019130 -0.000047583 47 6 0.000001123 0.000360193 0.000127652 48 1 0.000320485 0.000025967 -0.000132809 49 1 -0.000014211 -0.000253140 0.000276725 50 1 -0.000265141 -0.000036822 -0.000252548 51 6 0.000121493 -0.000044873 -0.000098895 52 1 0.000005165 0.000029083 0.000016514 53 6 -0.000028671 -0.000188369 -0.000146862 54 1 -0.000016497 -0.000095219 0.000035806 55 1 -0.000034805 0.000263843 0.000202848 56 17 -0.000022794 -0.000046302 -0.000029080 57 1 0.000167564 0.000011853 0.000083292 58 1 -0.000147491 -0.000014691 0.000539808 59 1 -0.000334969 -0.000615920 0.000166890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787274 RMS 0.000173282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt374 Step number 1 out of a maximum of 20 Point Number: 374 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15611 NET REACTION COORDINATE UP TO THIS POINT = 58.86703 # OF POINTS ALONG THE PATH = 374 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.841375 0.674915 0.584336 2 6 0 -2.877586 -0.627311 0.150294 3 6 0 -3.527589 -1.066804 -1.058238 4 6 0 -3.411826 -0.216179 -2.242811 5 6 0 -4.278707 1.054838 -1.901342 6 6 0 -3.830456 1.659463 -0.587106 7 1 0 -1.938765 -0.123397 -0.107392 8 1 0 -2.382519 0.118321 -2.392149 9 1 0 -3.790210 -0.695325 -3.147075 10 1 0 -4.148333 1.750354 -2.733546 11 1 0 -5.336407 0.778622 -1.882051 12 1 0 -2.822077 2.076382 -0.698261 13 6 0 -3.169647 1.308228 1.801052 14 1 0 -2.139216 1.603293 1.591362 15 1 0 -3.733851 2.209248 2.060013 16 1 0 -3.179895 0.650893 2.672377 17 6 0 -5.259251 0.243622 0.952682 18 1 0 -5.268191 -0.507708 1.745941 19 1 0 -5.795118 1.119881 1.326975 20 1 0 -5.833512 -0.147918 0.110308 21 6 0 -4.415025 -2.236783 -1.104378 22 1 0 -3.788254 -3.068440 -1.469337 23 1 0 -4.806164 -2.535624 -0.132156 24 1 0 -5.213403 -2.120558 -1.841665 25 6 0 -2.640453 -1.656348 1.264729 26 1 0 -3.387995 -1.558459 2.056521 27 1 0 -2.758575 -2.669238 0.869505 28 6 0 -1.233400 -1.536420 1.881352 29 1 0 -1.128230 -0.567010 2.375108 30 1 0 -1.161838 -2.295126 2.670183 31 6 0 0.745182 -0.713216 0.646979 32 1 0 0.574287 0.218230 1.190925 33 6 0 -0.101355 -1.727122 0.898410 34 6 0 0.005015 -3.097364 0.288323 35 1 0 -0.850938 -3.324891 -0.358567 36 1 0 0.904141 -3.223728 -0.312683 37 1 0 0.015476 -3.865308 1.068872 38 6 0 1.953089 -0.692277 -0.238897 39 1 0 1.850562 0.122556 -0.967682 40 7 0 -5.879231 4.188283 0.647665 41 1 0 -4.494458 2.493515 -0.311730 42 1 0 2.039159 -1.615388 -0.816088 43 6 0 3.243566 -0.449288 0.568996 44 1 0 3.115210 0.447125 1.184772 45 1 0 3.381027 -1.289320 1.262150 46 6 0 4.478763 -0.298510 -0.284130 47 6 0 4.898615 -1.523246 -1.046245 48 1 0 5.888868 -1.432632 -1.492584 49 1 0 4.916504 -2.392724 -0.379964 50 1 0 4.193311 -1.755121 -1.852654 51 6 0 5.127371 0.876543 -0.306081 52 1 0 4.750431 1.685327 0.316760 53 6 0 6.349237 1.209563 -1.083449 54 1 0 6.232704 2.151730 -1.620099 55 1 0 6.636606 0.437634 -1.793208 56 17 0 7.773283 1.456427 0.010304 57 1 0 -6.800373 4.183131 0.222737 58 1 0 -6.024444 4.342061 1.640841 59 1 0 -5.407795 5.015154 0.297444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3796500 0.0733530 0.0680144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8337893283 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000037 0.000034 0.000032 Rot= 1.000000 -0.000050 -0.000012 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708573 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10514032D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73528384D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247323 0.000119872 0.000222638 2 6 -0.000271363 -0.000162491 -0.000337944 3 6 0.000035975 -0.000010901 0.000451218 4 6 -0.000193874 0.000014615 -0.000042505 5 6 -0.000001926 -0.000024428 -0.000071015 6 6 -0.000160929 0.000350558 0.000267463 7 1 0.000057987 0.000067181 0.000023722 8 1 0.000254674 0.000133054 0.000000573 9 1 -0.000045988 -0.000043995 -0.000083191 10 1 0.000034492 0.000074912 -0.000104950 11 1 -0.000037657 -0.000056633 0.000009816 12 1 -0.000198649 -0.000078439 0.000009227 13 6 -0.000149514 -0.000137327 0.000112770 14 1 0.000114753 0.000058852 -0.000016404 15 1 0.000020374 -0.000046230 -0.000023745 16 1 0.000014200 0.000080320 -0.000055430 17 6 -0.000129012 0.000106430 0.000116089 18 1 0.000010707 0.000010058 -0.000000954 19 1 0.000118629 -0.000090370 -0.000004824 20 1 -0.000089784 -0.000130510 -0.000164350 21 6 -0.000471843 0.000039723 -0.000021754 22 1 0.000097683 -0.000102818 -0.000007319 23 1 0.000148844 0.000088295 -0.000219501 24 1 0.000239960 -0.000013606 0.000218928 25 6 0.000068720 0.000097576 -0.000020652 26 1 0.000013316 0.000011233 -0.000016486 27 1 -0.000037082 -0.000030025 -0.000035578 28 6 -0.000028240 -0.000046614 -0.000141423 29 1 0.000049304 0.000132689 0.000035014 30 1 -0.000006287 -0.000060955 0.000091148 31 6 -0.000259184 -0.000058700 0.000208591 32 1 -0.000003931 -0.000258221 -0.000075173 33 6 0.000244799 0.000245819 -0.000091234 34 6 0.000056188 0.000449625 0.000060677 35 1 -0.000221654 -0.000097784 -0.000154385 36 1 0.000205320 -0.000078542 -0.000179570 37 1 0.000001917 -0.000137707 0.000232142 38 6 -0.000042788 0.000146290 0.000074845 39 1 -0.000021129 -0.000027750 0.000021258 40 7 -0.000193231 -0.000506351 0.000812571 41 1 0.000321462 -0.000302878 -0.000201850 42 1 -0.000047184 -0.000169066 -0.000078806 43 6 0.000052694 0.000077839 0.000094406 44 1 -0.000023120 -0.000106992 -0.000040834 45 1 0.000001199 0.000014794 -0.000027345 46 6 -0.000063289 -0.000049925 0.000028926 47 6 0.000032710 -0.000330744 -0.000134875 48 1 -0.000239722 0.000001591 0.000154744 49 1 -0.000003471 0.000139742 -0.000182568 50 1 0.000209640 0.000041730 0.000156585 51 6 -0.000013621 0.000120915 0.000029480 52 1 -0.000015705 -0.000004000 -0.000002964 53 6 0.000064420 0.000168447 0.000112731 54 1 0.000016913 0.000106222 -0.000034917 55 1 0.000027053 -0.000216434 -0.000172728 56 17 0.000023050 0.000002503 0.000017358 57 1 -0.000251976 -0.000022977 -0.000127194 58 1 0.000141412 -0.000014937 -0.000609225 59 1 0.000296437 0.000517467 -0.000081230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812571 RMS 0.000169078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt375 Step number 1 out of a maximum of 20 Point Number: 375 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15374 NET REACTION COORDINATE UP TO THIS POINT = 59.02077 # OF POINTS ALONG THE PATH = 375 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.841717 0.674838 0.585892 2 6 0 -2.878145 -0.626680 0.149792 3 6 0 -3.527668 -1.065463 -1.058230 4 6 0 -3.410886 -0.214130 -2.242773 5 6 0 -4.278671 1.056000 -1.900902 6 6 0 -3.831316 1.659845 -0.585270 7 1 0 -1.939392 -0.121623 -0.106944 8 1 0 -2.380946 0.121762 -2.390191 9 1 0 -3.787971 -0.692992 -3.148021 10 1 0 -4.147755 1.752698 -2.732491 11 1 0 -5.336176 0.778803 -1.882318 12 1 0 -2.823392 2.076529 -0.696403 13 6 0 -3.170367 1.307094 1.802860 14 1 0 -2.139716 1.602986 1.593426 15 1 0 -3.734931 2.207843 2.062069 16 1 0 -3.180261 0.649647 2.673710 17 6 0 -5.259782 0.241897 0.952900 18 1 0 -5.268438 -0.510472 1.745081 19 1 0 -5.795465 1.117279 1.328506 20 1 0 -5.833294 -0.149436 0.109266 21 6 0 -4.415277 -2.235244 -1.105697 22 1 0 -3.788014 -3.066677 -1.471770 23 1 0 -4.805119 -2.534883 -0.133965 24 1 0 -5.213301 -2.117858 -1.842019 25 6 0 -2.640535 -1.655226 1.264329 26 1 0 -3.387171 -1.556414 2.056681 27 1 0 -2.760688 -2.668232 0.869671 28 6 0 -1.233093 -1.536261 1.880019 29 1 0 -1.127328 -0.566914 2.374567 30 1 0 -1.161458 -2.295592 2.668659 31 6 0 0.744927 -0.710791 0.648323 32 1 0 0.573607 0.217946 1.195199 33 6 0 -0.101192 -1.724932 0.896446 34 6 0 0.006711 -3.094292 0.285997 35 1 0 -0.864234 -3.335782 -0.335510 36 1 0 0.890459 -3.212277 -0.339402 37 1 0 0.048087 -3.859458 1.068780 38 6 0 1.952619 -0.687975 -0.237707 39 1 0 1.850884 0.129641 -0.963261 40 7 0 -5.884277 4.183295 0.647354 41 1 0 -4.494413 2.493467 -0.311764 42 1 0 2.036305 -1.609635 -0.818402 43 6 0 3.244342 -0.450211 0.570209 44 1 0 3.117695 0.444168 1.188862 45 1 0 3.380426 -1.292748 1.260377 46 6 0 4.479597 -0.299646 -0.283122 47 6 0 4.901094 -1.525800 -1.042932 48 1 0 5.891225 -1.434050 -1.487891 49 1 0 4.919828 -2.394077 -0.375852 50 1 0 4.197675 -1.759842 -1.849574 51 6 0 5.127298 0.876285 -0.307243 52 1 0 4.749318 1.685698 0.314282 53 6 0 6.349620 1.209195 -1.084797 54 1 0 6.233995 2.152178 -1.620691 55 1 0 6.635826 0.436867 -1.795548 56 17 0 7.774157 1.454225 0.008892 57 1 0 -6.804370 4.177468 0.218499 58 1 0 -6.033009 4.337931 1.638953 59 1 0 -5.411421 5.012050 0.299573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3801070 0.0733296 0.0680074 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8946928466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000008 0.000020 0.000059 Rot= 1.000000 -0.000093 -0.000011 -0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708927 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10676562D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73546669D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165831 -0.000045769 -0.000208102 2 6 0.000223809 0.000155147 0.000241845 3 6 0.000009491 0.000014281 -0.000290010 4 6 0.000180249 0.000032868 0.000057133 5 6 0.000078885 0.000053617 0.000080636 6 6 0.000069909 -0.000259888 -0.000288303 7 1 -0.000075520 -0.000057337 -0.000020588 8 1 -0.000216726 -0.000104103 0.000004695 9 1 0.000028136 0.000027781 0.000059661 10 1 -0.000042602 -0.000062569 0.000089207 11 1 -0.000027012 0.000026886 -0.000022354 12 1 0.000133402 0.000045844 0.000007350 13 6 0.000093601 0.000175579 -0.000021686 14 1 -0.000119014 -0.000012871 0.000014473 15 1 0.000028847 -0.000048789 0.000003386 16 1 -0.000008565 -0.000052406 0.000090262 17 6 0.000048719 -0.000019256 -0.000093802 18 1 0.000004980 -0.000033680 0.000034111 19 1 -0.000091675 0.000049289 -0.000000480 20 1 0.000056413 0.000077651 0.000116533 21 6 0.000307670 -0.000077548 -0.000051049 22 1 -0.000091542 0.000120116 0.000044484 23 1 -0.000095387 -0.000063451 0.000148242 24 1 -0.000130201 -0.000008824 -0.000118736 25 6 -0.000002549 -0.000149322 -0.000070694 26 1 -0.000036065 0.000021915 0.000048114 27 1 0.000030647 0.000038751 0.000021292 28 6 0.000013805 0.000033992 0.000098084 29 1 -0.000028562 -0.000084836 -0.000024819 30 1 0.000014439 0.000036319 -0.000068729 31 6 0.000261671 0.000046030 -0.000189761 32 1 -0.000000423 0.000248642 0.000078189 33 6 -0.000214356 -0.000211896 0.000102665 34 6 -0.000021807 -0.000059925 0.000042101 35 1 -0.000106671 -0.000010295 -0.000104767 36 1 0.000103664 0.000036499 -0.000034927 37 1 0.000009778 -0.000083390 0.000077853 38 6 0.000051896 -0.000100502 -0.000052762 39 1 0.000004758 0.000031005 -0.000029162 40 7 0.000063988 0.000420364 -0.000471841 41 1 -0.000211739 0.000205131 0.000171873 42 1 0.000034170 0.000115354 0.000050760 43 6 -0.000009331 -0.000035820 -0.000084923 44 1 0.000010836 0.000044867 0.000020060 45 1 0.000003822 -0.000021712 0.000035454 46 6 0.000061090 0.000057870 -0.000032870 47 6 -0.000014556 0.000155686 0.000135760 48 1 0.000125922 -0.000011338 -0.000033902 49 1 -0.000028321 -0.000027135 0.000042971 50 1 -0.000081668 0.000009769 -0.000084137 51 6 -0.000056533 -0.000107425 -0.000003624 52 1 0.000017962 -0.000037432 -0.000027211 53 6 -0.000064919 -0.000076108 -0.000064519 54 1 -0.000012154 -0.000074035 0.000025618 55 1 -0.000023399 0.000109695 0.000091224 56 17 -0.000013354 -0.000034063 -0.000013350 57 1 0.000321460 0.000067802 0.000124521 58 1 -0.000084583 -0.000034068 0.000230347 59 1 -0.000318952 -0.000452957 0.000118202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471841 RMS 0.000119453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt376 Step number 1 out of a maximum of 20 Point Number: 376 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14643 NET REACTION COORDINATE UP TO THIS POINT = 59.16721 # OF POINTS ALONG THE PATH = 376 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.843104 0.675630 0.585057 2 6 0 -2.877180 -0.625424 0.151112 3 6 0 -3.526125 -1.064942 -1.057999 4 6 0 -3.410005 -0.213616 -2.242025 5 6 0 -4.278676 1.056178 -1.900728 6 6 0 -3.832308 1.660571 -0.586015 7 1 0 -1.939044 -0.120270 -0.106012 8 1 0 -2.381013 0.121839 -2.390375 9 1 0 -3.787085 -0.692804 -3.146792 10 1 0 -4.148483 1.752299 -2.732394 11 1 0 -5.336296 0.778569 -1.882776 12 1 0 -2.824252 2.078785 -0.695981 13 6 0 -3.172482 1.308856 1.802841 14 1 0 -2.141970 1.604378 1.593707 15 1 0 -3.736966 2.209531 2.061667 16 1 0 -3.183087 0.651190 2.674138 17 6 0 -5.260793 0.242590 0.952269 18 1 0 -5.269497 -0.509637 1.744752 19 1 0 -5.797823 1.118025 1.327046 20 1 0 -5.834157 -0.148881 0.109202 21 6 0 -4.413323 -2.235223 -1.105680 22 1 0 -3.786722 -3.066111 -1.472327 23 1 0 -4.804184 -2.535568 -0.133848 24 1 0 -5.211883 -2.117744 -1.842463 25 6 0 -2.639871 -1.654789 1.265050 26 1 0 -3.385612 -1.554525 2.058449 27 1 0 -2.761406 -2.667359 0.870540 28 6 0 -1.231731 -1.537083 1.879665 29 1 0 -1.125520 -0.568713 2.375352 30 1 0 -1.159459 -2.297371 2.666899 31 6 0 0.745024 -0.710681 0.644228 32 1 0 0.573028 0.220604 1.188632 33 6 0 -0.100526 -1.725699 0.895231 34 6 0 0.009551 -3.096572 0.287621 35 1 0 -0.872247 -3.350200 -0.314559 36 1 0 0.881776 -3.206102 -0.356024 37 1 0 0.076538 -3.858449 1.072885 38 6 0 1.953840 -0.687770 -0.240351 39 1 0 1.853414 0.130617 -0.965445 40 7 0 -5.887234 4.183354 0.649410 41 1 0 -4.497644 2.493602 -0.310537 42 1 0 2.040122 -1.608506 -0.821301 43 6 0 3.243647 -0.449974 0.570190 44 1 0 3.116345 0.444974 1.188242 45 1 0 3.378443 -1.292273 1.261201 46 6 0 4.479682 -0.299911 -0.281527 47 6 0 4.900975 -1.525122 -1.042669 48 1 0 5.904782 -1.446111 -1.459333 49 1 0 4.886576 -2.400443 -0.385021 50 1 0 4.215867 -1.738440 -1.870814 51 6 0 5.127088 0.875714 -0.305760 52 1 0 4.749385 1.685562 0.315104 53 6 0 6.348858 1.207047 -1.084242 54 1 0 6.233033 2.148727 -1.622046 55 1 0 6.634741 0.433680 -1.793406 56 17 0 7.773803 1.453708 0.008480 57 1 0 -6.806847 4.177816 0.221808 58 1 0 -6.035780 4.336180 1.642058 59 1 0 -5.415929 5.011062 0.301404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3801018 0.0733282 0.0680035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8085178634 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000029 0.000015 0.000039 Rot= 1.000000 -0.000036 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708516 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10973737D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73559282D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297865 0.000082570 0.000358814 2 6 -0.000421006 -0.000220633 -0.000423496 3 6 0.000030015 -0.000002652 0.000460998 4 6 -0.000274718 -0.000040299 -0.000066396 5 6 -0.000176465 -0.000117458 -0.000156776 6 6 -0.000131060 0.000463412 0.000437676 7 1 0.000122664 0.000091898 0.000039308 8 1 0.000334015 0.000168068 0.000001570 9 1 -0.000056277 -0.000039270 -0.000102269 10 1 0.000048925 0.000089928 -0.000135029 11 1 0.000116160 -0.000009690 0.000036740 12 1 -0.000248131 -0.000091300 0.000001369 13 6 -0.000081965 -0.000290656 0.000003977 14 1 0.000065767 0.000033687 0.000019495 15 1 -0.000057783 0.000034703 -0.000004683 16 1 0.000028718 0.000137545 -0.000169132 17 6 -0.000133784 0.000097924 0.000119126 18 1 0.000027229 0.000043671 -0.000009598 19 1 0.000150232 -0.000129106 -0.000023505 20 1 -0.000077818 -0.000103378 -0.000152239 21 6 -0.000397670 0.000135914 0.000056925 22 1 0.000136828 -0.000141895 -0.000030332 23 1 0.000130570 0.000084129 -0.000212391 24 1 0.000196903 -0.000012560 0.000181078 25 6 -0.000022893 0.000275058 0.000173558 26 1 0.000068057 -0.000059756 -0.000093239 27 1 -0.000038873 -0.000086776 -0.000032946 28 6 0.000018348 -0.000060517 -0.000148805 29 1 0.000029397 0.000121274 0.000031694 30 1 -0.000016129 -0.000073310 0.000104940 31 6 -0.000405162 -0.000004658 0.000237641 32 1 -0.000001996 -0.000412156 -0.000143451 33 6 0.000343655 0.000290163 -0.000208288 34 6 0.000033408 -0.000113200 0.000042348 35 1 0.000297369 0.000065168 0.000170972 36 1 -0.000173096 -0.000046682 0.000137226 37 1 -0.000069367 0.000209405 -0.000280140 38 6 -0.000074420 0.000186568 0.000031051 39 1 0.000000386 -0.000057552 0.000025584 40 7 -0.000065079 -0.000568963 0.000789006 41 1 0.000347411 -0.000318633 -0.000227240 42 1 -0.000036200 -0.000184584 -0.000084028 43 6 0.000024447 0.000051964 0.000134952 44 1 -0.000014049 -0.000065051 -0.000048489 45 1 -0.000007454 0.000060849 -0.000065537 46 6 -0.000050465 -0.000069726 0.000063479 47 6 0.000010497 -0.000069098 -0.000050226 48 1 -0.000039740 0.000050637 0.000005543 49 1 0.000020030 -0.000073601 0.000045763 50 1 -0.000024948 -0.000011058 -0.000045174 51 6 0.000088096 0.000102216 -0.000008369 52 1 -0.000002602 0.000031737 0.000025489 53 6 0.000041478 0.000059337 0.000072773 54 1 -0.000000468 0.000050225 -0.000010485 55 1 0.000006575 -0.000107529 -0.000083481 56 17 0.000027792 0.000012335 -0.000000417 57 1 -0.000473315 -0.000063243 -0.000236599 58 1 0.000142214 -0.000004949 -0.000442634 59 1 0.000387881 0.000619553 -0.000113704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789006 RMS 0.000184009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt377 Step number 1 out of a maximum of 20 Point Number: 377 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15936 NET REACTION COORDINATE UP TO THIS POINT = 59.32657 # OF POINTS ALONG THE PATH = 377 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842290 0.675066 0.585932 2 6 0 -2.877939 -0.625808 0.149807 3 6 0 -3.526682 -1.064603 -1.058642 4 6 0 -3.409886 -0.212944 -2.242819 5 6 0 -4.278582 1.056672 -1.900923 6 6 0 -3.832159 1.660612 -0.584916 7 1 0 -1.939184 -0.120196 -0.106243 8 1 0 -2.380038 0.123647 -2.389544 9 1 0 -3.786276 -0.691628 -3.148469 10 1 0 -4.147720 1.753587 -2.732300 11 1 0 -5.335800 0.779122 -1.882679 12 1 0 -2.824437 2.078051 -0.695503 13 6 0 -3.171706 1.307637 1.803025 14 1 0 -2.141502 1.605087 1.593825 15 1 0 -3.737667 2.207549 2.062794 16 1 0 -3.180470 0.649802 2.673477 17 6 0 -5.260160 0.241539 0.952593 18 1 0 -5.268553 -0.510463 1.745109 19 1 0 -5.796560 1.116696 1.327580 20 1 0 -5.833167 -0.150332 0.109005 21 6 0 -4.413562 -2.234935 -1.106450 22 1 0 -3.785865 -3.066076 -1.472449 23 1 0 -4.803664 -2.534866 -0.134805 24 1 0 -5.211666 -2.118037 -1.843014 25 6 0 -2.639931 -1.654681 1.264110 26 1 0 -3.386327 -1.556605 2.056685 27 1 0 -2.759632 -2.667678 0.869191 28 6 0 -1.232261 -1.535407 1.879301 29 1 0 -1.126387 -0.565564 2.372679 30 1 0 -1.160557 -2.293894 2.668704 31 6 0 0.743885 -0.710793 0.643821 32 1 0 0.570632 0.219826 1.187007 33 6 0 -0.100354 -1.725722 0.895983 34 6 0 0.010118 -3.096923 0.289926 35 1 0 -0.857162 -3.339486 -0.335705 36 1 0 0.896855 -3.215602 -0.330537 37 1 0 0.047784 -3.860328 1.073787 38 6 0 1.952937 -0.689109 -0.240413 39 1 0 1.851639 0.125894 -0.969047 40 7 0 -5.888260 4.181563 0.651011 41 1 0 -4.495832 2.493758 -0.310813 42 1 0 2.040359 -1.612476 -0.817854 43 6 0 3.241956 -0.446298 0.570128 44 1 0 3.112897 0.450893 1.184414 45 1 0 3.377017 -1.285739 1.264361 46 6 0 4.478700 -0.298764 -0.280966 47 6 0 4.896885 -1.524171 -1.044372 48 1 0 5.910330 -1.455275 -1.440164 49 1 0 4.856934 -2.405446 -0.394879 50 1 0 4.225336 -1.719769 -1.888608 51 6 0 5.129001 0.875491 -0.304694 52 1 0 4.753352 1.686249 0.316437 53 6 0 6.350954 1.204143 -1.084085 54 1 0 6.235120 2.144202 -1.624868 55 1 0 6.636239 0.428200 -1.791044 56 17 0 7.775684 1.454122 0.007963 57 1 0 -6.808917 4.174244 0.223216 58 1 0 -6.035987 4.334631 1.643193 59 1 0 -5.417892 5.011892 0.303449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802067 0.0733190 0.0680015 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8866951744 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000050 -0.000026 -0.000022 Rot= 1.000000 -0.000054 -0.000001 0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708809 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10734875D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73433671D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129130 0.000027313 -0.000251350 2 6 0.000292314 0.000178238 0.000288663 3 6 -0.000005555 -0.000032558 -0.000222528 4 6 0.000185614 0.000094376 0.000030460 5 6 0.000176781 0.000139936 0.000132913 6 6 0.000084251 -0.000284760 -0.000262804 7 1 -0.000142687 -0.000084075 -0.000036939 8 1 -0.000241148 -0.000110238 -0.000002427 9 1 0.000029880 0.000028533 0.000074950 10 1 -0.000038026 -0.000052267 0.000071317 11 1 -0.000142337 -0.000032580 -0.000036021 12 1 0.000106786 0.000026888 0.000004798 13 6 0.000051578 0.000272329 0.000036278 14 1 -0.000094221 -0.000000733 -0.000011033 15 1 0.000095605 -0.000133382 -0.000019729 16 1 -0.000024773 -0.000088803 0.000150770 17 6 0.000050593 -0.000044518 -0.000061532 18 1 -0.000008146 -0.000048370 0.000033102 19 1 -0.000087024 0.000078326 0.000020513 20 1 0.000024854 0.000030988 0.000061503 21 6 0.000173661 -0.000087514 -0.000098377 22 1 -0.000084109 0.000130204 0.000051942 23 1 -0.000056505 -0.000042766 0.000097779 24 1 -0.000042511 -0.000005825 -0.000056447 25 6 0.000060573 -0.000201214 -0.000170424 26 1 -0.000071162 0.000056739 0.000070365 27 1 0.000024578 0.000053487 0.000008914 28 6 -0.000005976 -0.000004734 0.000043552 29 1 -0.000003337 -0.000033729 -0.000001664 30 1 0.000006604 0.000044824 -0.000046482 31 6 0.000143228 -0.000073020 -0.000130698 32 1 0.000003605 0.000207910 0.000075325 33 6 -0.000137946 -0.000089948 0.000101675 34 6 0.000007119 0.000311685 -0.000044828 35 1 -0.000300421 -0.000059144 -0.000204519 36 1 0.000272926 -0.000034548 -0.000188241 37 1 0.000006963 -0.000278512 0.000380601 38 6 0.000035234 -0.000062276 -0.000023087 39 1 -0.000011889 0.000007777 -0.000000294 40 7 0.000012594 0.000469372 -0.000398055 41 1 -0.000182549 0.000135524 0.000091961 42 1 0.000007581 0.000067337 0.000045474 43 6 -0.000018392 0.000030879 -0.000033149 44 1 0.000012672 -0.000025850 -0.000014332 45 1 0.000008499 0.000001219 0.000011128 46 6 -0.000009874 0.000057355 0.000014368 47 6 0.000001799 -0.000192373 -0.000100929 48 1 -0.000278306 -0.000026180 0.000073429 49 1 0.000056534 0.000259390 -0.000211297 50 1 0.000173276 0.000000719 0.000243426 51 6 -0.000048664 -0.000029312 0.000049662 52 1 0.000009905 -0.000038045 -0.000030613 53 6 0.000007179 -0.000052142 0.000002033 54 1 0.000016955 0.000010386 -0.000005749 55 1 0.000006283 0.000008196 0.000011907 56 17 0.000044032 -0.000001341 -0.000013336 57 1 0.000361533 0.000052766 0.000179356 58 1 -0.000074432 -0.000038238 0.000059390 59 1 -0.000312471 -0.000493702 0.000159332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493702 RMS 0.000133799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt378 Step number 1 out of a maximum of 20 Point Number: 378 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15248 NET REACTION COORDINATE UP TO THIS POINT = 59.47904 # OF POINTS ALONG THE PATH = 378 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842958 0.675156 0.585374 2 6 0 -2.877080 -0.625085 0.150024 3 6 0 -3.525828 -1.064297 -1.059126 4 6 0 -3.410225 -0.212259 -2.242750 5 6 0 -4.279125 1.057040 -1.900238 6 6 0 -3.832610 1.660635 -0.585202 7 1 0 -1.939254 -0.119611 -0.107150 8 1 0 -2.381456 0.123700 -2.391247 9 1 0 -3.787501 -0.691001 -3.147614 10 1 0 -4.149202 1.753795 -2.731527 11 1 0 -5.336761 0.778647 -1.882425 12 1 0 -2.824738 2.078867 -0.695290 13 6 0 -3.172895 1.307915 1.803571 14 1 0 -2.142750 1.604841 1.594524 15 1 0 -3.738126 2.207707 2.063204 16 1 0 -3.182861 0.649459 2.674340 17 6 0 -5.260531 0.241094 0.952148 18 1 0 -5.268861 -0.510853 1.744860 19 1 0 -5.798171 1.116328 1.326595 20 1 0 -5.833323 -0.151296 0.108909 21 6 0 -4.412327 -2.234963 -1.107052 22 1 0 -3.784752 -3.065684 -1.472677 23 1 0 -4.803233 -2.535088 -0.135327 24 1 0 -5.210282 -2.118312 -1.844289 25 6 0 -2.639029 -1.655497 1.262734 26 1 0 -3.387112 -1.558960 2.054431 27 1 0 -2.755775 -2.667915 0.866049 28 6 0 -1.232537 -1.533986 1.879763 29 1 0 -1.127898 -0.563526 2.371897 30 1 0 -1.160591 -2.291166 2.670047 31 6 0 0.744887 -0.710823 0.644835 32 1 0 0.572762 0.221347 1.187143 33 6 0 -0.100225 -1.725182 0.897469 34 6 0 0.008368 -3.096498 0.290294 35 1 0 -0.842872 -3.323775 -0.365030 36 1 0 0.913882 -3.227522 -0.302058 37 1 0 0.008911 -3.862875 1.074531 38 6 0 1.953308 -0.690745 -0.239956 39 1 0 1.850734 0.122267 -0.970662 40 7 0 -5.890856 4.180587 0.652561 41 1 0 -4.498101 2.493311 -0.310087 42 1 0 2.040531 -1.615328 -0.814955 43 6 0 3.242334 -0.445235 0.569348 44 1 0 3.112857 0.452812 1.182185 45 1 0 3.378660 -1.283216 1.265162 46 6 0 4.478503 -0.298085 -0.282399 47 6 0 4.895295 -1.524070 -1.045116 48 1 0 5.898417 -1.447331 -1.462094 49 1 0 4.878860 -2.399952 -0.389203 50 1 0 4.209705 -1.734102 -1.872906 51 6 0 5.130037 0.875430 -0.305654 52 1 0 4.754990 1.686257 0.315591 53 6 0 6.352802 1.203304 -1.084397 54 1 0 6.238126 2.143141 -1.626038 55 1 0 6.638805 0.426787 -1.790411 56 17 0 7.776881 1.453738 0.008305 57 1 0 -6.811406 4.172990 0.226878 58 1 0 -6.037581 4.332697 1.645217 59 1 0 -5.421677 5.009426 0.304194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802727 0.0733013 0.0679899 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8660188210 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000111 -0.000033 -0.000011 Rot= 1.000000 -0.000032 -0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708643 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10455632D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73467985D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189241 0.000015432 0.000288562 2 6 -0.000378400 -0.000263260 -0.000370049 3 6 -0.000021965 0.000068664 0.000291514 4 6 -0.000281205 -0.000091894 -0.000021830 5 6 -0.000281574 -0.000204401 -0.000209795 6 6 -0.000169586 0.000381701 0.000318557 7 1 0.000208059 0.000129464 0.000045551 8 1 0.000360702 0.000161470 0.000003065 9 1 -0.000059425 -0.000044752 -0.000133941 10 1 0.000023280 0.000059884 -0.000086723 11 1 0.000238529 0.000079648 0.000050591 12 1 -0.000165896 -0.000034883 0.000005173 13 6 -0.000024261 -0.000351014 0.000011983 14 1 0.000063633 0.000011840 0.000034984 15 1 -0.000121027 0.000113813 0.000013158 16 1 0.000040986 0.000156611 -0.000199613 17 6 -0.000151587 0.000119179 0.000062240 18 1 0.000022025 0.000029394 0.000002985 19 1 0.000131802 -0.000154618 -0.000046077 20 1 -0.000033494 -0.000033768 -0.000063522 21 6 -0.000226954 0.000083829 0.000052319 22 1 0.000099709 -0.000113695 -0.000025960 23 1 0.000075642 0.000045221 -0.000131568 24 1 0.000093093 -0.000011678 0.000095120 25 6 -0.000061172 0.000230232 0.000192548 26 1 0.000091881 -0.000070304 -0.000086008 27 1 -0.000030987 -0.000066244 -0.000012235 28 6 -0.000016723 0.000028091 -0.000043485 29 1 0.000000535 0.000045279 0.000007308 30 1 -0.000007110 -0.000074390 0.000057862 31 6 -0.000114947 0.000126724 0.000161652 32 1 0.000004547 -0.000251156 -0.000082210 33 6 0.000129039 0.000078040 -0.000080224 34 6 -0.000040593 -0.000483639 0.000085411 35 1 0.000406822 0.000070904 0.000336214 36 1 -0.000421353 0.000056071 0.000226684 37 1 0.000024239 0.000407585 -0.000578668 38 6 -0.000009544 0.000022961 0.000042059 39 1 0.000023672 0.000005564 -0.000008565 40 7 -0.000010169 -0.000585262 0.000510131 41 1 0.000280594 -0.000206024 -0.000101866 42 1 -0.000005833 -0.000068699 -0.000053894 43 6 0.000014263 0.000023889 0.000020480 44 1 0.000000325 0.000011384 0.000008012 45 1 -0.000013321 -0.000006107 -0.000009148 46 6 0.000036006 -0.000014301 -0.000042423 47 6 -0.000055283 0.000327337 0.000157871 48 1 0.000390782 0.000052369 -0.000157524 49 1 -0.000010742 -0.000339923 0.000318365 50 1 -0.000289537 -0.000047840 -0.000315669 51 6 0.000071994 0.000012673 -0.000075713 52 1 -0.000001701 0.000014816 0.000006222 53 6 -0.000003859 0.000029942 -0.000030305 54 1 -0.000030817 -0.000058795 0.000035584 55 1 -0.000024207 0.000025685 0.000004756 56 17 0.000039089 -0.000014729 0.000036293 57 1 -0.000395984 -0.000014948 -0.000240690 58 1 0.000086231 0.000016751 -0.000121942 59 1 0.000312538 0.000563875 -0.000153604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585262 RMS 0.000177805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt379 Step number 1 out of a maximum of 20 Point Number: 379 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15751 NET REACTION COORDINATE UP TO THIS POINT = 59.63655 # OF POINTS ALONG THE PATH = 379 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.843982 0.675039 0.585546 2 6 0 -2.878032 -0.625169 0.149375 3 6 0 -3.525848 -1.063709 -1.059674 4 6 0 -3.409194 -0.211150 -2.243291 5 6 0 -4.279245 1.057595 -1.901337 6 6 0 -3.833984 1.661248 -0.584716 7 1 0 -1.939384 -0.118350 -0.105497 8 1 0 -2.379332 0.126580 -2.389066 9 1 0 -3.784539 -0.689681 -3.149637 10 1 0 -4.148624 1.755013 -2.732268 11 1 0 -5.336188 0.779524 -1.883575 12 1 0 -2.826500 2.079637 -0.694493 13 6 0 -3.174689 1.307590 1.803551 14 1 0 -2.144337 1.605555 1.595389 15 1 0 -3.741522 2.207154 2.062959 16 1 0 -3.183725 0.649597 2.673790 17 6 0 -5.261886 0.240327 0.951140 18 1 0 -5.270255 -0.512207 1.743214 19 1 0 -5.799039 1.114829 1.326414 20 1 0 -5.834124 -0.151369 0.106958 21 6 0 -4.411391 -2.235210 -1.108815 22 1 0 -3.782496 -3.065515 -1.474660 23 1 0 -4.801802 -2.536040 -0.137579 24 1 0 -5.209104 -2.118905 -1.845792 25 6 0 -2.639996 -1.654384 1.263395 26 1 0 -3.387568 -1.557833 2.055077 27 1 0 -2.757588 -2.667296 0.867668 28 6 0 -1.233292 -1.533564 1.880496 29 1 0 -1.128535 -0.563281 2.373244 30 1 0 -1.162178 -2.291545 2.670465 31 6 0 0.745774 -0.710597 0.647435 32 1 0 0.574196 0.219948 1.191563 33 6 0 -0.100434 -1.724504 0.898418 34 6 0 0.007150 -3.095092 0.289896 35 1 0 -0.851729 -3.327047 -0.351386 36 1 0 0.902993 -3.219990 -0.316115 37 1 0 0.024429 -3.861555 1.071263 38 6 0 1.953822 -0.689909 -0.238357 39 1 0 1.851622 0.124812 -0.967330 40 7 0 -5.891729 4.179476 0.654762 41 1 0 -4.497976 2.493705 -0.309888 42 1 0 2.038999 -1.613477 -0.815573 43 6 0 3.244637 -0.447463 0.569343 44 1 0 3.117005 0.449608 1.184180 45 1 0 3.380930 -1.287006 1.263378 46 6 0 4.480295 -0.299225 -0.283821 47 6 0 4.899816 -1.526127 -1.043047 48 1 0 5.890791 -1.437086 -1.488366 49 1 0 4.916233 -2.394443 -0.374956 50 1 0 4.195295 -1.758998 -1.849973 51 6 0 5.129665 0.875536 -0.308071 52 1 0 4.752740 1.685756 0.312918 53 6 0 6.352075 1.206448 -1.085711 54 1 0 6.236484 2.148360 -1.623006 55 1 0 6.638144 0.433303 -1.795135 56 17 0 7.776664 1.452585 0.007736 57 1 0 -6.811501 4.174078 0.225015 58 1 0 -6.041430 4.329847 1.647215 59 1 0 -5.420793 5.011030 0.310401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802579 0.0732823 0.0679778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6918954358 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000035 0.000062 0.000063 Rot= 1.000000 -0.000055 -0.000009 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708893 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10576116D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73523424D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120716 0.000002248 -0.000166499 2 6 0.000324729 0.000258859 0.000294269 3 6 0.000018295 -0.000087634 -0.000236366 4 6 0.000241826 0.000137465 -0.000030713 5 6 0.000254991 0.000194574 0.000205472 6 6 0.000238277 -0.000352121 -0.000272106 7 1 -0.000256321 -0.000143094 -0.000042198 8 1 -0.000388615 -0.000159707 0.000004470 9 1 0.000066822 0.000067416 0.000163212 10 1 -0.000017826 -0.000034773 0.000049775 11 1 -0.000219331 -0.000098862 -0.000052782 12 1 0.000086034 -0.000009217 -0.000000172 13 6 0.000063242 0.000307810 -0.000059663 14 1 -0.000154763 0.000008489 -0.000016472 15 1 0.000137349 -0.000172163 -0.000024290 16 1 -0.000050363 -0.000129228 0.000180968 17 6 0.000131270 -0.000111113 -0.000060484 18 1 -0.000002785 -0.000032522 0.000007130 19 1 -0.000097387 0.000114758 0.000023901 20 1 0.000022696 0.000024804 0.000058025 21 6 0.000241706 -0.000015186 -0.000048796 22 1 -0.000079289 0.000146116 0.000052721 23 1 -0.000062762 -0.000041833 0.000106847 24 1 -0.000069713 0.000007250 -0.000086311 25 6 0.000045480 -0.000146236 -0.000139411 26 1 -0.000073007 0.000058012 0.000055927 27 1 0.000018617 0.000039866 0.000009298 28 6 0.000033165 -0.000016298 0.000027131 29 1 0.000005038 -0.000035770 -0.000005236 30 1 0.000008115 0.000061304 -0.000046785 31 6 -0.000012860 -0.000159140 -0.000034320 32 1 -0.000001601 0.000114694 0.000033194 33 6 0.000001950 0.000036578 0.000022633 34 6 -0.000022076 0.000441435 -0.000134923 35 1 -0.000259468 -0.000059227 -0.000194444 36 1 0.000272817 -0.000044147 -0.000196189 37 1 0.000023589 -0.000295532 0.000448844 38 6 -0.000022907 0.000006708 -0.000015332 39 1 -0.000023630 -0.000030125 0.000037061 40 7 0.000051741 0.000650732 -0.000376664 41 1 -0.000283733 0.000187495 0.000051489 42 1 -0.000004598 0.000030013 0.000030772 43 6 0.000038022 -0.000022231 0.000031151 44 1 -0.000001077 -0.000057904 -0.000028555 45 1 0.000015359 0.000039846 -0.000039059 46 6 -0.000035182 -0.000016351 0.000034235 47 6 0.000058293 -0.000292715 -0.000108909 48 1 -0.000299767 -0.000017142 0.000178395 49 1 -0.000007428 0.000237390 -0.000241643 50 1 0.000235924 0.000059120 0.000208942 51 6 -0.000056603 0.000000641 0.000033131 52 1 -0.000003237 -0.000003794 -0.000000208 53 6 0.000034663 0.000003888 0.000039752 54 1 0.000034398 0.000094162 -0.000044820 55 1 0.000017553 -0.000063295 -0.000036002 56 17 -0.000034458 -0.000021258 -0.000028444 57 1 0.000331616 -0.000000850 0.000210538 58 1 -0.000068319 -0.000049513 -0.000066536 59 1 -0.000323755 -0.000612689 0.000235046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650732 RMS 0.000156513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt380 Step number 1 out of a maximum of 20 Point Number: 380 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15341 NET REACTION COORDINATE UP TO THIS POINT = 59.78996 # OF POINTS ALONG THE PATH = 380 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844231 0.675500 0.585489 2 6 0 -2.877114 -0.623605 0.150698 3 6 0 -3.524294 -1.062731 -1.059274 4 6 0 -3.408088 -0.210105 -2.242539 5 6 0 -4.278398 1.058174 -1.900420 6 6 0 -3.833731 1.661376 -0.584555 7 1 0 -1.939667 -0.117389 -0.105601 8 1 0 -2.379570 0.126658 -2.389871 9 1 0 -3.783938 -0.688771 -3.147900 10 1 0 -4.148124 1.755538 -2.731254 11 1 0 -5.335843 0.778504 -1.884059 12 1 0 -2.826226 2.080327 -0.693552 13 6 0 -3.175619 1.308260 1.804291 14 1 0 -2.145591 1.605953 1.596144 15 1 0 -3.741639 2.207468 2.064108 16 1 0 -3.185901 0.649268 2.674628 17 6 0 -5.261671 0.239813 0.950781 18 1 0 -5.269885 -0.513016 1.742634 19 1 0 -5.800334 1.114192 1.325818 20 1 0 -5.833541 -0.152169 0.106636 21 6 0 -4.410016 -2.233666 -1.108980 22 1 0 -3.781745 -3.063353 -1.476010 23 1 0 -4.801112 -2.535577 -0.137950 24 1 0 -5.207843 -2.116298 -1.846357 25 6 0 -2.639647 -1.653302 1.264225 26 1 0 -3.386271 -1.554138 2.056866 27 1 0 -2.760019 -2.665936 0.869178 28 6 0 -1.232011 -1.534617 1.879688 29 1 0 -1.126347 -0.565365 2.374201 30 1 0 -1.160124 -2.293770 2.668216 31 6 0 0.745154 -0.708950 0.646361 32 1 0 0.573110 0.221160 1.191642 33 6 0 -0.100271 -1.723570 0.895933 34 6 0 0.009588 -3.094114 0.288111 35 1 0 -0.867360 -3.343663 -0.322423 36 1 0 0.887089 -3.207998 -0.347567 37 1 0 0.065637 -3.856605 1.073838 38 6 0 1.953332 -0.686314 -0.238901 39 1 0 1.852418 0.132005 -0.963700 40 7 0 -5.895822 4.176866 0.654938 41 1 0 -4.500385 2.493395 -0.310146 42 1 0 2.037383 -1.607404 -0.820081 43 6 0 3.244654 -0.449845 0.570065 44 1 0 3.118439 0.444329 1.188917 45 1 0 3.379945 -1.292648 1.259902 46 6 0 4.480161 -0.300370 -0.282585 47 6 0 4.901418 -1.527185 -1.041206 48 1 0 5.894320 -1.438327 -1.479809 49 1 0 4.913279 -2.396063 -0.375284 50 1 0 4.202063 -1.757677 -1.852183 51 6 0 5.128314 0.875150 -0.307976 52 1 0 4.750790 1.685577 0.312431 53 6 0 6.350860 1.206054 -1.086096 54 1 0 6.236362 2.148612 -1.623152 55 1 0 6.636156 0.432660 -1.795984 56 17 0 7.775865 1.450894 0.006989 57 1 0 -6.814081 4.170226 0.223965 58 1 0 -6.048119 4.327290 1.646870 59 1 0 -5.424056 5.006118 0.311051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3805605 0.0732877 0.0679885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8660656282 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000002 -0.000004 0.000038 Rot= 1.000000 -0.000069 -0.000012 -0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708870 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10845704D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73539974D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084375 0.000022109 0.000235028 2 6 -0.000385114 -0.000260434 -0.000290957 3 6 0.000025794 0.000089417 0.000256462 4 6 -0.000282085 -0.000125715 0.000078906 5 6 -0.000332695 -0.000231910 -0.000247382 6 6 -0.000320555 0.000435570 0.000218059 7 1 0.000316793 0.000167541 0.000045488 8 1 0.000454802 0.000189578 0.000000379 9 1 -0.000090614 -0.000088517 -0.000188707 10 1 0.000005227 0.000029067 -0.000040221 11 1 0.000300567 0.000139882 0.000066967 12 1 -0.000073947 0.000029186 -0.000002874 13 6 -0.000051052 -0.000361677 0.000091913 14 1 0.000112777 0.000018831 0.000033835 15 1 -0.000137225 0.000128923 0.000000392 16 1 0.000071529 0.000171668 -0.000173113 17 6 -0.000196707 0.000160536 0.000057795 18 1 0.000015345 0.000022622 0.000009863 19 1 0.000134026 -0.000165852 -0.000056206 20 1 -0.000007395 -0.000016483 -0.000027222 21 6 -0.000280309 -0.000021974 -0.000018924 22 1 0.000064123 -0.000087132 -0.000009267 23 1 0.000066216 0.000038204 -0.000107393 24 1 0.000120927 -0.000029482 0.000122031 25 6 -0.000012741 0.000116233 0.000108437 26 1 0.000082518 -0.000054278 -0.000053722 27 1 -0.000016920 -0.000027209 -0.000014175 28 6 -0.000030191 0.000009645 -0.000023624 29 1 0.000005237 0.000000857 -0.000007959 30 1 -0.000000754 -0.000049568 0.000017920 31 6 0.000078836 0.000156810 -0.000022390 32 1 0.000004024 -0.000059557 -0.000029335 33 6 -0.000077306 -0.000076689 0.000026247 34 6 0.000056811 -0.000357514 0.000174131 35 1 0.000142557 0.000041227 0.000103524 36 1 -0.000146444 0.000035099 0.000170281 37 1 -0.000045977 0.000246807 -0.000380733 38 6 0.000050928 -0.000019627 0.000011117 39 1 0.000029401 0.000037615 -0.000058298 40 7 -0.000078923 -0.000600136 0.000381711 41 1 0.000324355 -0.000234414 -0.000044849 42 1 0.000012487 0.000002728 -0.000017637 43 6 -0.000063791 -0.000015080 -0.000076534 44 1 -0.000004187 0.000108094 0.000049426 45 1 -0.000034817 -0.000070497 0.000080317 46 6 0.000071852 0.000036838 -0.000056232 47 6 -0.000066300 0.000232075 0.000132579 48 1 0.000302642 -0.000011237 -0.000153193 49 1 -0.000037338 -0.000180155 0.000164224 50 1 -0.000147343 -0.000020975 -0.000168781 51 6 0.000030929 -0.000007876 -0.000036011 52 1 0.000010256 -0.000019285 -0.000010360 53 6 -0.000064227 0.000006316 -0.000065302 54 1 -0.000040983 -0.000126125 0.000057186 55 1 -0.000020140 0.000089030 0.000069889 56 17 0.000003728 -0.000034383 0.000006767 57 1 -0.000254019 0.000029904 -0.000200528 58 1 0.000056490 0.000002248 0.000007296 59 1 0.000264547 0.000559120 -0.000196241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600136 RMS 0.000156262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt381 Step number 1 out of a maximum of 20 Point Number: 381 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15290 NET REACTION COORDINATE UP TO THIS POINT = 59.94286 # OF POINTS ALONG THE PATH = 381 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845340 0.675887 0.586124 2 6 0 -2.877137 -0.623262 0.150384 3 6 0 -3.523669 -1.061974 -1.059326 4 6 0 -3.406838 -0.208833 -2.242512 5 6 0 -4.278628 1.058908 -1.901020 6 6 0 -3.835340 1.662553 -0.583747 7 1 0 -1.938852 -0.115143 -0.103524 8 1 0 -2.377046 0.130025 -2.387042 9 1 0 -3.780812 -0.687565 -3.149390 10 1 0 -4.147921 1.756777 -2.731503 11 1 0 -5.335256 0.780011 -1.884319 12 1 0 -2.828141 2.082272 -0.692237 13 6 0 -3.177394 1.308390 1.805064 14 1 0 -2.147127 1.607454 1.597724 15 1 0 -3.745256 2.207294 2.064489 16 1 0 -3.186158 0.650055 2.675060 17 6 0 -5.263076 0.239484 0.950437 18 1 0 -5.271150 -0.513567 1.742043 19 1 0 -5.801444 1.113235 1.325739 20 1 0 -5.834267 -0.152416 0.105639 21 6 0 -4.408432 -2.234209 -1.109861 22 1 0 -3.779247 -3.063661 -1.477017 23 1 0 -4.798639 -2.536365 -0.138969 24 1 0 -5.206292 -2.117184 -1.846416 25 6 0 -2.638956 -1.652791 1.263974 26 1 0 -3.384990 -1.554572 2.056998 27 1 0 -2.759270 -2.665439 0.868695 28 6 0 -1.231256 -1.533900 1.879200 29 1 0 -1.125432 -0.564384 2.373220 30 1 0 -1.159550 -2.292891 2.668056 31 6 0 0.744550 -0.708287 0.642463 32 1 0 0.570956 0.223207 1.184883 33 6 0 -0.099331 -1.723805 0.895832 34 6 0 0.012553 -3.095893 0.291576 35 1 0 -0.865288 -3.348782 -0.316046 36 1 0 0.888539 -3.207975 -0.345929 37 1 0 0.072592 -3.856745 1.077264 38 6 0 1.953865 -0.686508 -0.241563 39 1 0 1.854007 0.130410 -0.968423 40 7 0 -5.898904 4.175495 0.657462 41 1 0 -4.500463 2.493921 -0.309001 42 1 0 2.040299 -1.608629 -0.820884 43 6 0 3.243056 -0.447317 0.569619 44 1 0 3.115696 0.449521 1.185079 45 1 0 3.376212 -1.288047 1.263016 46 6 0 4.480125 -0.300497 -0.281404 47 6 0 4.899528 -1.527009 -1.041990 48 1 0 5.907210 -1.453075 -1.450642 49 1 0 4.874610 -2.403884 -0.386516 50 1 0 4.219807 -1.734146 -1.876258 51 6 0 5.129626 0.874052 -0.306405 52 1 0 4.753058 1.685057 0.313627 53 6 0 6.351490 1.202983 -1.085494 54 1 0 6.235772 2.143712 -1.624760 55 1 0 6.636490 0.428274 -1.793535 56 17 0 7.776868 1.450587 0.006411 57 1 0 -6.817544 4.169539 0.225603 58 1 0 -6.051325 4.324209 1.649891 59 1 0 -5.428421 5.008261 0.315419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3805951 0.0732746 0.0679789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7195551436 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000025 0.000031 0.000033 Rot= 1.000000 -0.000070 -0.000006 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708954 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10907476D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73528228D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052698 -0.000055635 -0.000093521 2 6 0.000271129 0.000269771 0.000196762 3 6 0.000023551 -0.000093933 -0.000211738 4 6 0.000269057 0.000166382 -0.000052434 5 6 0.000334172 0.000206405 0.000221834 6 6 0.000390678 -0.000393185 -0.000245287 7 1 -0.000321671 -0.000173916 -0.000038939 8 1 -0.000467729 -0.000182030 -0.000005131 9 1 0.000086066 0.000095940 0.000187330 10 1 -0.000007005 -0.000019509 0.000026045 11 1 -0.000282637 -0.000149568 -0.000059791 12 1 0.000016717 -0.000044981 -0.000007333 13 6 0.000089064 0.000324483 -0.000120584 14 1 -0.000194748 0.000001746 -0.000020339 15 1 0.000136934 -0.000168966 -0.000012589 16 1 -0.000068418 -0.000140836 0.000162300 17 6 0.000161258 -0.000130793 -0.000065019 18 1 -0.000003207 -0.000022190 0.000009178 19 1 -0.000090505 0.000111675 0.000027065 20 1 0.000026988 0.000030296 0.000053956 21 6 0.000323114 0.000065499 0.000030522 22 1 -0.000068620 0.000145677 0.000047261 23 1 -0.000070375 -0.000048673 0.000102932 24 1 -0.000119932 0.000006465 -0.000142754 25 6 -0.000017758 -0.000051765 -0.000039824 26 1 -0.000052470 0.000022206 0.000018292 27 1 0.000021494 0.000008493 0.000015214 28 6 0.000039873 -0.000020450 0.000000264 29 1 -0.000004948 -0.000006512 -0.000003162 30 1 -0.000000226 0.000033830 -0.000011367 31 6 -0.000172927 -0.000161882 0.000050612 32 1 0.000002713 -0.000052962 -0.000023889 33 6 0.000160946 0.000116610 -0.000092788 34 6 -0.000056322 0.000164024 -0.000173131 35 1 0.000094365 0.000030442 0.000011229 36 1 0.000008532 -0.000049323 -0.000004577 37 1 -0.000002585 -0.000063720 0.000156861 38 6 -0.000073733 0.000053376 -0.000047389 39 1 -0.000018471 -0.000064224 0.000053309 40 7 0.000112737 0.000672594 -0.000224370 41 1 -0.000351319 0.000256837 0.000056731 42 1 -0.000011909 -0.000007576 0.000019337 43 6 0.000059916 0.000015872 0.000112312 44 1 0.000003378 -0.000128072 -0.000070359 45 1 0.000026277 0.000119430 -0.000097948 46 6 -0.000072776 -0.000051765 0.000060165 47 6 0.000048140 -0.000054085 -0.000042825 48 1 -0.000125042 0.000040122 0.000055471 49 1 0.000031465 0.000020701 -0.000010667 50 1 -0.000015427 0.000000707 0.000016377 51 6 -0.000036232 -0.000011675 0.000041419 52 1 -0.000005844 0.000034489 0.000025612 53 6 0.000066326 0.000004338 0.000086643 54 1 0.000038981 0.000124310 -0.000057070 55 1 0.000020515 -0.000124383 -0.000084045 56 17 0.000021100 0.000013063 -0.000013254 57 1 0.000224772 -0.000015767 0.000156954 58 1 -0.000034034 -0.000058463 -0.000179882 59 1 -0.000310693 -0.000608948 0.000250017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672594 RMS 0.000145772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt382 Step number 1 out of a maximum of 20 Point Number: 382 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15250 NET REACTION COORDINATE UP TO THIS POINT = 60.09536 # OF POINTS ALONG THE PATH = 382 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844688 0.675235 0.585805 2 6 0 -2.876961 -0.622699 0.150266 3 6 0 -3.523112 -1.061465 -1.060324 4 6 0 -3.406802 -0.208005 -2.242927 5 6 0 -4.278281 1.059318 -1.900095 6 6 0 -3.834638 1.662043 -0.583605 7 1 0 -1.939706 -0.115923 -0.105440 8 1 0 -2.378567 0.129659 -2.389608 9 1 0 -3.781871 -0.686114 -3.148897 10 1 0 -4.148251 1.757317 -2.730434 11 1 0 -5.335584 0.778500 -1.884443 12 1 0 -2.827632 2.082026 -0.692166 13 6 0 -3.177265 1.308157 1.805120 14 1 0 -2.147753 1.607666 1.597348 15 1 0 -3.744788 2.206258 2.065548 16 1 0 -3.186707 0.648459 2.674953 17 6 0 -5.261941 0.238398 0.950413 18 1 0 -5.270002 -0.514362 1.742374 19 1 0 -5.801466 1.112369 1.325076 20 1 0 -5.833075 -0.154002 0.105969 21 6 0 -4.407880 -2.232944 -1.110844 22 1 0 -3.778622 -3.062100 -1.477477 23 1 0 -4.799432 -2.535377 -0.140113 24 1 0 -5.205369 -2.116373 -1.848897 25 6 0 -2.638798 -1.653157 1.263066 26 1 0 -3.386323 -1.556540 2.055068 27 1 0 -2.756328 -2.665777 0.866877 28 6 0 -1.231774 -1.532194 1.879264 29 1 0 -1.126825 -0.561324 2.370818 30 1 0 -1.160066 -2.288997 2.670153 31 6 0 0.744219 -0.709030 0.642845 32 1 0 0.570324 0.223081 1.183700 33 6 0 -0.099346 -1.723925 0.896821 34 6 0 0.012146 -3.096419 0.293483 35 1 0 -0.847906 -3.335685 -0.343584 36 1 0 0.906551 -3.220584 -0.315349 37 1 0 0.036133 -3.858933 1.079694 38 6 0 1.953371 -0.688878 -0.241124 39 1 0 1.851841 0.124321 -0.971625 40 7 0 -5.901261 4.173977 0.659381 41 1 0 -4.502252 2.493420 -0.308780 42 1 0 2.041127 -1.613517 -0.816347 43 6 0 3.242051 -0.443954 0.569308 44 1 0 3.112592 0.454231 1.181541 45 1 0 3.377341 -1.281574 1.265341 46 6 0 4.478871 -0.298610 -0.281503 47 6 0 4.895303 -1.525463 -1.043519 48 1 0 5.908611 -1.458325 -1.439109 49 1 0 4.854135 -2.405893 -0.393173 50 1 0 4.223531 -1.720910 -1.887468 51 6 0 5.131019 0.874589 -0.306356 52 1 0 4.756719 1.686856 0.313681 53 6 0 6.354067 1.199712 -1.085950 54 1 0 6.240483 2.138665 -1.629648 55 1 0 6.638561 0.420948 -1.790540 56 17 0 7.778343 1.450658 0.006272 57 1 0 -6.820435 4.165827 0.230203 58 1 0 -6.051679 4.322617 1.651747 59 1 0 -5.432398 5.004928 0.315619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3807263 0.0732662 0.0679784 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8814635658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000113 -0.000074 -0.000036 Rot= 1.000000 -0.000041 -0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708831 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10738941D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73386295D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051334 0.000099025 0.000194429 2 6 -0.000314239 -0.000269102 -0.000206078 3 6 -0.000006997 0.000086977 0.000226007 4 6 -0.000319737 -0.000145149 0.000071962 5 6 -0.000436785 -0.000253795 -0.000237455 6 6 -0.000487877 0.000463546 0.000223722 7 1 0.000348211 0.000189402 0.000041611 8 1 0.000503959 0.000202448 0.000013996 9 1 -0.000103006 -0.000099406 -0.000184069 10 1 -0.000003045 0.000033679 -0.000039042 11 1 0.000386508 0.000187338 0.000075197 12 1 -0.000006385 0.000042347 0.000014869 13 6 -0.000078217 -0.000402172 0.000132879 14 1 0.000154350 0.000025064 0.000034370 15 1 -0.000127980 0.000120070 -0.000009232 16 1 0.000081576 0.000181404 -0.000173845 17 6 -0.000210854 0.000149967 0.000056709 18 1 0.000020560 0.000028366 -0.000013865 19 1 0.000123479 -0.000151541 -0.000047573 20 1 -0.000012362 -0.000027099 -0.000024563 21 6 -0.000377544 -0.000086876 -0.000094344 22 1 0.000060116 -0.000082029 -0.000000124 23 1 0.000086397 0.000049590 -0.000125767 24 1 0.000186242 -0.000021091 0.000174493 25 6 0.000044524 0.000032152 -0.000003569 26 1 0.000049124 -0.000013615 -0.000023424 27 1 -0.000026810 -0.000000916 -0.000028722 28 6 -0.000024721 0.000020932 0.000008858 29 1 0.000009012 -0.000027816 -0.000006035 30 1 0.000004502 -0.000005949 -0.000021780 31 6 0.000171174 0.000099622 -0.000096138 32 1 0.000011920 0.000062524 0.000032671 33 6 -0.000180825 -0.000122343 0.000122008 34 6 0.000114453 0.000011697 0.000209220 35 1 -0.000260460 -0.000050307 -0.000102922 36 1 0.000117263 0.000028147 -0.000059022 37 1 -0.000019606 -0.000024081 -0.000018967 38 6 0.000065093 -0.000091053 0.000042681 39 1 0.000007571 0.000043853 -0.000031366 40 7 -0.000110609 -0.000600046 0.000226580 41 1 0.000395660 -0.000335037 -0.000084105 42 1 0.000003440 0.000038301 0.000011750 43 6 -0.000096640 0.000014651 -0.000132373 44 1 0.000003935 0.000147017 0.000071951 45 1 -0.000027224 -0.000131318 0.000101013 46 6 0.000075870 0.000077145 -0.000057838 47 6 -0.000090722 -0.000122573 -0.000036133 48 1 -0.000098167 -0.000039461 -0.000017834 49 1 0.000043528 0.000192938 -0.000155898 50 1 0.000145765 -0.000013857 0.000184407 51 6 0.000066579 0.000030077 -0.000031948 52 1 0.000010294 -0.000064073 -0.000052184 53 6 -0.000040027 -0.000066426 -0.000126991 54 1 -0.000034022 -0.000154426 0.000077356 55 1 -0.000023406 0.000176323 0.000110637 56 17 0.000070843 -0.000014718 0.000019928 57 1 -0.000204362 0.000010914 -0.000146851 58 1 0.000020520 0.000019079 0.000102829 59 1 0.000288826 0.000551681 -0.000192073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600046 RMS 0.000159881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt383 Step number 1 out of a maximum of 20 Point Number: 383 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15578 NET REACTION COORDINATE UP TO THIS POINT = 60.25114 # OF POINTS ALONG THE PATH = 383 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845423 0.675307 0.586330 2 6 0 -2.876952 -0.623038 0.149178 3 6 0 -3.523292 -1.061310 -1.060782 4 6 0 -3.407237 -0.207416 -2.243360 5 6 0 -4.279489 1.059623 -1.900461 6 6 0 -3.835964 1.662589 -0.583047 7 1 0 -1.938770 -0.114492 -0.104435 8 1 0 -2.377755 0.132168 -2.388117 9 1 0 -3.781499 -0.685653 -3.150272 10 1 0 -4.149484 1.758217 -2.730483 11 1 0 -5.335799 0.780271 -1.883261 12 1 0 -2.828761 2.082623 -0.691374 13 6 0 -3.177714 1.307078 1.805568 14 1 0 -2.147820 1.607549 1.598254 15 1 0 -3.746355 2.205240 2.065938 16 1 0 -3.185785 0.647978 2.674926 17 6 0 -5.262885 0.238110 0.950512 18 1 0 -5.270539 -0.514798 1.742132 19 1 0 -5.801659 1.111674 1.325708 20 1 0 -5.833899 -0.154258 0.105922 21 6 0 -4.407485 -2.233934 -1.111710 22 1 0 -3.777501 -3.063228 -1.477735 23 1 0 -4.798173 -2.535887 -0.140934 24 1 0 -5.204619 -2.117590 -1.849101 25 6 0 -2.638435 -1.653698 1.261608 26 1 0 -3.387182 -1.559284 2.052573 27 1 0 -2.753712 -2.666094 0.863973 28 6 0 -1.232680 -1.530934 1.880030 29 1 0 -1.128953 -0.559894 2.371258 30 1 0 -1.161276 -2.287418 2.671147 31 6 0 0.745571 -0.708697 0.645430 32 1 0 0.573344 0.223586 1.186973 33 6 0 -0.099511 -1.722888 0.899035 34 6 0 0.009124 -3.094576 0.292943 35 1 0 -0.838645 -3.319002 -0.368101 36 1 0 0.918223 -3.227953 -0.293279 37 1 0 0.001834 -3.861169 1.076214 38 6 0 1.953906 -0.689741 -0.239613 39 1 0 1.851160 0.122142 -0.971609 40 7 0 -5.902225 4.172542 0.660099 41 1 0 -4.501483 2.493504 -0.308202 42 1 0 2.040763 -1.615201 -0.813402 43 6 0 3.243211 -0.443071 0.568804 44 1 0 3.114607 0.457017 1.179352 45 1 0 3.378669 -1.279572 1.266892 46 6 0 4.479762 -0.298789 -0.283429 47 6 0 4.895648 -1.526418 -1.043851 48 1 0 5.897053 -1.449425 -1.465157 49 1 0 4.883252 -2.400251 -0.385127 50 1 0 4.207224 -1.740214 -1.868308 51 6 0 5.132386 0.874103 -0.308318 52 1 0 4.757470 1.685979 0.311487 53 6 0 6.355466 1.200566 -1.086598 54 1 0 6.241047 2.140093 -1.628214 55 1 0 6.641453 0.424310 -1.792307 56 17 0 7.779466 1.450284 0.006591 57 1 0 -6.821589 4.164626 0.229855 58 1 0 -6.053489 4.320354 1.652890 59 1 0 -5.433474 5.006113 0.317823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3807648 0.0732423 0.0679627 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7512573907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000042 0.000040 0.000004 Rot= 1.000000 -0.000040 -0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708725 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10409519D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73482757D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051514 -0.000105744 -0.000202904 2 6 0.000299487 0.000221519 0.000168976 3 6 -0.000034656 -0.000078904 -0.000206853 4 6 0.000272782 0.000180883 -0.000048796 5 6 0.000449869 0.000242390 0.000199805 6 6 0.000469385 -0.000366444 -0.000233251 7 1 -0.000328392 -0.000174220 -0.000025120 8 1 -0.000446532 -0.000179516 -0.000010571 9 1 0.000082317 0.000079105 0.000126188 10 1 -0.000016395 -0.000040172 0.000032821 11 1 -0.000396302 -0.000180045 -0.000078595 12 1 -0.000057898 -0.000053143 -0.000017642 13 6 0.000090930 0.000435987 -0.000109962 14 1 -0.000207251 -0.000025549 -0.000011187 15 1 0.000138276 -0.000173317 -0.000007890 16 1 -0.000062404 -0.000159658 0.000183555 17 6 0.000152573 -0.000080275 -0.000043979 18 1 -0.000009978 -0.000054156 0.000058667 19 1 -0.000095129 0.000097657 0.000027236 20 1 0.000006149 0.000024871 -0.000000485 21 6 0.000351225 0.000078857 0.000044414 22 1 -0.000058032 0.000117394 0.000037893 23 1 -0.000081905 -0.000054095 0.000095300 24 1 -0.000145394 -0.000002022 -0.000135025 25 6 -0.000047893 -0.000035644 -0.000010459 26 1 -0.000031633 0.000005269 0.000023742 27 1 0.000026517 0.000006249 0.000036684 28 6 -0.000019848 0.000011920 -0.000003008 29 1 0.000001287 0.000037436 0.000012670 30 1 -0.000014008 -0.000025942 0.000026072 31 6 -0.000105812 -0.000046683 0.000127165 32 1 -0.000004216 -0.000076838 -0.000031151 33 6 0.000158616 0.000108432 -0.000084826 34 6 -0.000164796 -0.000338219 -0.000242832 35 1 0.000503403 0.000075912 0.000330057 36 1 -0.000425213 0.000020575 0.000177173 37 1 0.000065593 0.000244347 -0.000298965 38 6 -0.000025198 0.000019976 -0.000000484 39 1 0.000008331 -0.000007708 0.000009786 40 7 0.000089442 0.000570252 -0.000097365 41 1 -0.000351375 0.000300638 0.000119259 42 1 0.000000870 -0.000026110 -0.000019141 43 6 0.000097458 0.000060484 0.000104413 44 1 0.000004459 -0.000171035 -0.000074786 45 1 0.000021235 0.000105906 -0.000087696 46 6 -0.000052217 -0.000015393 0.000034584 47 6 0.000008763 0.000328583 0.000114940 48 1 0.000331469 0.000064159 -0.000115999 49 1 -0.000018146 -0.000349986 0.000328965 50 1 -0.000294643 -0.000047728 -0.000308916 51 6 -0.000075838 -0.000073200 0.000009594 52 1 -0.000013233 0.000063235 0.000050012 53 6 0.000060125 0.000083474 0.000124553 54 1 0.000022189 0.000137755 -0.000058372 55 1 0.000017019 -0.000200584 -0.000144052 56 17 0.000004847 -0.000000884 0.000006333 57 1 0.000250583 0.000040907 0.000107104 58 1 -0.000000890 -0.000052744 -0.000222954 59 1 -0.000348459 -0.000568215 0.000215305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570252 RMS 0.000175034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt384 Step number 1 out of a maximum of 20 Point Number: 384 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15586 NET REACTION COORDINATE UP TO THIS POINT = 60.40700 # OF POINTS ALONG THE PATH = 384 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846166 0.675168 0.585451 2 6 0 -2.877298 -0.622391 0.149896 3 6 0 -3.523110 -1.060957 -1.060915 4 6 0 -3.406913 -0.206864 -2.243199 5 6 0 -4.279369 1.059916 -1.900428 6 6 0 -3.836453 1.662656 -0.583526 7 1 0 -1.940146 -0.114796 -0.105026 8 1 0 -2.378604 0.131577 -2.389163 9 1 0 -3.781189 -0.684955 -3.149768 10 1 0 -4.149591 1.758085 -2.730620 11 1 0 -5.336656 0.778552 -1.885200 12 1 0 -2.829821 2.083401 -0.691899 13 6 0 -3.179369 1.308135 1.805303 14 1 0 -2.149675 1.607362 1.598059 15 1 0 -3.746961 2.206252 2.065265 16 1 0 -3.189054 0.648505 2.675201 17 6 0 -5.263405 0.237507 0.949474 18 1 0 -5.271463 -0.515767 1.741029 19 1 0 -5.803252 1.110999 1.324586 20 1 0 -5.834102 -0.154553 0.104422 21 6 0 -4.407104 -2.233118 -1.112086 22 1 0 -3.777265 -3.061881 -1.478732 23 1 0 -4.798624 -2.536104 -0.141576 24 1 0 -5.204579 -2.116883 -1.850015 25 6 0 -2.639141 -1.652865 1.262680 26 1 0 -3.387307 -1.557116 2.054187 27 1 0 -2.755542 -2.665450 0.866136 28 6 0 -1.232722 -1.531319 1.880258 29 1 0 -1.128334 -0.560545 2.372173 30 1 0 -1.161763 -2.288547 2.670892 31 6 0 0.746370 -0.709047 0.647085 32 1 0 0.574551 0.222081 1.190382 33 6 0 -0.099611 -1.722897 0.898486 34 6 0 0.008444 -3.094036 0.290972 35 1 0 -0.847785 -3.325515 -0.353467 36 1 0 0.906132 -3.220234 -0.311805 37 1 0 0.022476 -3.859933 1.073248 38 6 0 1.954395 -0.688785 -0.238635 39 1 0 1.852121 0.125605 -0.967882 40 7 0 -5.903826 4.172428 0.661661 41 1 0 -4.504407 2.493320 -0.307776 42 1 0 2.039414 -1.612595 -0.815381 43 6 0 3.245354 -0.446109 0.568879 44 1 0 3.117783 0.450838 1.183273 45 1 0 3.381833 -1.285136 1.263161 46 6 0 4.480925 -0.299096 -0.284159 47 6 0 4.899818 -1.527527 -1.041314 48 1 0 5.888701 -1.437798 -1.491606 49 1 0 4.921253 -2.393597 -0.369839 50 1 0 4.191842 -1.764996 -1.844227 51 6 0 5.131358 0.875055 -0.309580 52 1 0 4.755320 1.686582 0.310464 53 6 0 6.354847 1.203192 -1.087444 54 1 0 6.241519 2.144717 -1.626617 55 1 0 6.639713 0.427669 -1.795548 56 17 0 7.779229 1.449134 0.006132 57 1 0 -6.822051 4.166301 0.230350 58 1 0 -6.056036 4.319482 1.653892 59 1 0 -5.433950 5.003968 0.320281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3807787 0.0732281 0.0679510 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6634729767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000017 -0.000006 0.000035 Rot= 1.000000 -0.000034 -0.000009 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708778 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10646373D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73504787D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081950 0.000131577 0.000266634 2 6 -0.000304967 -0.000189019 -0.000168271 3 6 0.000041888 0.000073421 0.000189592 4 6 -0.000284598 -0.000134265 0.000003027 5 6 -0.000508780 -0.000253426 -0.000182861 6 6 -0.000462481 0.000278615 0.000207913 7 1 0.000278368 0.000156963 0.000026182 8 1 0.000369967 0.000157763 0.000020026 9 1 -0.000060316 -0.000038747 -0.000056843 10 1 0.000013723 0.000053407 -0.000047115 11 1 0.000466923 0.000186680 0.000078437 12 1 0.000045313 0.000040064 0.000033811 13 6 -0.000049376 -0.000493763 0.000063591 14 1 0.000150693 0.000056029 0.000023641 15 1 -0.000144839 0.000147263 0.000006525 16 1 0.000046899 0.000175724 -0.000188013 17 6 -0.000168862 0.000068289 -0.000003940 18 1 0.000029965 0.000047297 -0.000053080 19 1 0.000096379 -0.000112446 -0.000045918 20 1 0.000015422 -0.000002055 0.000051529 21 6 -0.000292580 -0.000066196 -0.000056245 22 1 0.000050983 -0.000044856 0.000000125 23 1 0.000075751 0.000046534 -0.000082161 24 1 0.000139766 -0.000004979 0.000104630 25 6 0.000048198 0.000060387 0.000030616 26 1 0.000036969 -0.000001161 -0.000036110 27 1 -0.000031074 -0.000015678 -0.000033375 28 6 0.000027919 -0.000009356 -0.000004285 29 1 0.000004430 -0.000046009 -0.000010102 30 1 0.000024546 0.000031895 -0.000031652 31 6 0.000039257 -0.000022601 -0.000027536 32 1 -0.000001259 0.000033115 0.000012012 33 6 -0.000097034 -0.000025424 0.000075338 34 6 0.000106183 0.000450630 0.000130523 35 1 -0.000464567 -0.000099328 -0.000252480 36 1 0.000378454 -0.000041732 -0.000216188 37 1 -0.000002818 -0.000226174 0.000313263 38 6 0.000015324 -0.000006008 0.000022025 39 1 -0.000009185 -0.000009238 0.000008310 40 7 -0.000054375 -0.000441940 0.000025730 41 1 0.000324726 -0.000294386 -0.000145207 42 1 -0.000006616 0.000010784 0.000006824 43 6 -0.000054532 -0.000109959 -0.000072548 44 1 -0.000003863 0.000157672 0.000074718 45 1 -0.000024530 -0.000078860 0.000054310 46 6 0.000058173 -0.000032021 -0.000067912 47 6 0.000089007 -0.000449490 -0.000128447 48 1 -0.000443559 -0.000062052 0.000239367 49 1 -0.000008934 0.000399243 -0.000403733 50 1 0.000373775 0.000106305 0.000336730 51 6 0.000107066 0.000117299 -0.000064522 52 1 0.000015587 -0.000075285 -0.000057945 53 6 -0.000062318 -0.000069497 -0.000166552 54 1 -0.000021635 -0.000141702 0.000059618 55 1 -0.000028135 0.000239010 0.000175529 56 17 -0.000013356 -0.000052865 -0.000005513 57 1 -0.000222032 -0.000048946 -0.000088590 58 1 -0.000025170 0.000023533 0.000185351 59 1 0.000298187 0.000449963 -0.000128782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508780 RMS 0.000172587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt385 Step number 1 out of a maximum of 20 Point Number: 385 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15567 NET REACTION COORDINATE UP TO THIS POINT = 60.56267 # OF POINTS ALONG THE PATH = 385 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846614 0.675767 0.586409 2 6 0 -2.877191 -0.621771 0.150002 3 6 0 -3.522441 -1.060319 -1.060522 4 6 0 -3.406194 -0.206307 -2.242949 5 6 0 -4.279203 1.060121 -1.900515 6 6 0 -3.836914 1.662934 -0.582773 7 1 0 -1.939268 -0.112818 -0.103131 8 1 0 -2.377038 0.133594 -2.387337 9 1 0 -3.779770 -0.684675 -3.149791 10 1 0 -4.148880 1.759002 -2.730305 11 1 0 -5.335242 0.780097 -1.884127 12 1 0 -2.829819 2.083580 -0.690180 13 6 0 -3.179859 1.307770 1.805926 14 1 0 -2.149990 1.608842 1.599213 15 1 0 -3.749226 2.205566 2.066514 16 1 0 -3.188185 0.648265 2.674912 17 6 0 -5.263888 0.237658 0.949698 18 1 0 -5.271421 -0.515664 1.740870 19 1 0 -5.803462 1.110775 1.325024 20 1 0 -5.834359 -0.154558 0.104835 21 6 0 -4.406248 -2.233102 -1.112651 22 1 0 -3.776056 -3.061575 -1.480038 23 1 0 -4.797173 -2.536359 -0.142299 24 1 0 -5.203438 -2.116002 -1.850247 25 6 0 -2.639139 -1.651673 1.263294 26 1 0 -3.385987 -1.554005 2.055603 27 1 0 -2.758650 -2.664277 0.867609 28 6 0 -1.231985 -1.532118 1.879544 29 1 0 -1.126882 -0.562592 2.373569 30 1 0 -1.160235 -2.290815 2.668552 31 6 0 0.745924 -0.707223 0.646347 32 1 0 0.573748 0.223339 1.190640 33 6 0 -0.099674 -1.721585 0.896800 34 6 0 0.010495 -3.092454 0.290103 35 1 0 -0.865244 -3.341325 -0.322879 36 1 0 0.889931 -3.207755 -0.342621 37 1 0 0.063007 -3.854628 1.075826 38 6 0 1.954287 -0.685694 -0.238888 39 1 0 1.853443 0.131541 -0.965011 40 7 0 -5.905663 4.170123 0.661249 41 1 0 -4.503376 2.493539 -0.308641 42 1 0 2.038475 -1.607565 -0.818885 43 6 0 3.245482 -0.447909 0.569755 44 1 0 3.119958 0.448376 1.186433 45 1 0 3.379741 -1.289276 1.261916 46 6 0 4.481494 -0.301075 -0.283214 47 6 0 4.901549 -1.528777 -1.040938 48 1 0 5.895830 -1.442316 -1.476392 49 1 0 4.909124 -2.397917 -0.375914 50 1 0 4.204303 -1.756688 -1.854090 51 6 0 5.130880 0.873750 -0.309723 52 1 0 4.753669 1.684929 0.309631 53 6 0 6.353445 1.203408 -1.087563 54 1 0 6.238764 2.145431 -1.624809 55 1 0 6.639068 0.430463 -1.796855 56 17 0 7.778478 1.448100 0.005704 57 1 0 -6.822924 4.162997 0.226441 58 1 0 -6.061923 4.316676 1.653608 59 1 0 -5.434370 5.003626 0.322509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3809863 0.0732301 0.0679584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7324119438 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000064 0.000066 0.000048 Rot= 1.000000 -0.000058 -0.000010 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709049 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10835943D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73528386D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061693 -0.000078788 -0.000230102 2 6 0.000263673 0.000160276 0.000187800 3 6 -0.000034581 -0.000100187 -0.000137257 4 6 0.000252403 0.000160135 0.000044687 5 6 0.000507919 0.000257094 0.000142826 6 6 0.000406783 -0.000141652 -0.000249394 7 1 -0.000253419 -0.000138969 -0.000026634 8 1 -0.000284520 -0.000119785 -0.000018287 9 1 0.000031727 0.000008283 -0.000008366 10 1 -0.000033493 -0.000060428 0.000052186 11 1 -0.000468020 -0.000173774 -0.000077167 12 1 -0.000092741 -0.000051537 -0.000034769 13 6 0.000054577 0.000511592 -0.000044869 14 1 -0.000223958 -0.000038002 -0.000004495 15 1 0.000183053 -0.000238946 -0.000046972 16 1 -0.000024422 -0.000150885 0.000233516 17 6 0.000094375 -0.000000411 0.000044396 18 1 -0.000021020 -0.000065485 0.000086185 19 1 -0.000056711 0.000058211 0.000022372 20 1 -0.000021282 -0.000013394 -0.000078675 21 6 0.000189888 0.000071683 -0.000008846 22 1 -0.000045772 0.000084252 0.000047591 23 1 -0.000054373 -0.000044908 0.000041629 24 1 -0.000039266 -0.000020138 -0.000017663 25 6 -0.000023695 -0.000080029 -0.000049167 26 1 -0.000032132 0.000002048 0.000037535 27 1 0.000029865 0.000019888 0.000021730 28 6 -0.000017747 -0.000002980 0.000009110 29 1 0.000001547 0.000034514 0.000001095 30 1 -0.000024651 -0.000035558 0.000018889 31 6 0.000039664 0.000075379 -0.000040048 32 1 0.000010358 0.000001317 -0.000010789 33 6 0.000044663 -0.000003695 -0.000069543 34 6 -0.000098501 -0.000335257 -0.000078824 35 1 0.000291658 0.000082441 0.000130044 36 1 -0.000179788 0.000036675 0.000130090 37 1 -0.000014687 0.000096474 -0.000162755 38 6 0.000004587 0.000027258 -0.000003843 39 1 0.000008453 0.000018148 -0.000027420 40 7 0.000027082 0.000497758 0.000069702 41 1 -0.000261088 0.000225821 0.000147952 42 1 0.000014680 0.000013544 0.000013497 43 6 0.000052272 0.000076676 0.000031670 44 1 -0.000006679 -0.000137519 -0.000085950 45 1 0.000012564 0.000052623 -0.000017578 46 6 -0.000027697 0.000057227 0.000071574 47 6 -0.000080576 0.000393516 0.000142137 48 1 0.000443780 0.000019215 -0.000210707 49 1 -0.000048780 -0.000351556 0.000328517 50 1 -0.000273770 -0.000067138 -0.000301198 51 6 -0.000163834 -0.000144807 0.000073856 52 1 -0.000010689 0.000064509 0.000055943 53 6 0.000026596 0.000145416 0.000165392 54 1 0.000019354 0.000107450 -0.000045639 55 1 0.000027999 -0.000264617 -0.000189200 56 17 -0.000018881 0.000000334 -0.000006067 57 1 0.000303827 0.000087797 0.000101472 58 1 0.000033473 -0.000070844 -0.000354301 59 1 -0.000378353 -0.000516261 0.000183133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516261 RMS 0.000159389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt386 Step number 1 out of a maximum of 20 Point Number: 386 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15322 NET REACTION COORDINATE UP TO THIS POINT = 60.71588 # OF POINTS ALONG THE PATH = 386 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.847303 0.675882 0.585964 2 6 0 -2.877073 -0.621146 0.150646 3 6 0 -3.522238 -1.059969 -1.060429 4 6 0 -3.405698 -0.205402 -2.242453 5 6 0 -4.279374 1.060847 -1.900184 6 6 0 -3.837776 1.663811 -0.582801 7 1 0 -1.940258 -0.112728 -0.103898 8 1 0 -2.377193 0.133837 -2.387223 9 1 0 -3.778794 -0.683618 -3.149734 10 1 0 -4.149486 1.759125 -2.730179 11 1 0 -5.336616 0.778856 -1.885868 12 1 0 -2.831480 2.085170 -0.690680 13 6 0 -3.181230 1.309051 1.806215 14 1 0 -2.151497 1.608225 1.599412 15 1 0 -3.748937 2.206951 2.065480 16 1 0 -3.190685 0.649817 2.676491 17 6 0 -5.264466 0.237229 0.949305 18 1 0 -5.272372 -0.516358 1.740631 19 1 0 -5.804887 1.110206 1.324483 20 1 0 -5.834354 -0.155028 0.103579 21 6 0 -4.405627 -2.232593 -1.112253 22 1 0 -3.775649 -3.060840 -1.479883 23 1 0 -4.796485 -2.536507 -0.141929 24 1 0 -5.203432 -2.115977 -1.849329 25 6 0 -2.638366 -1.651834 1.262987 26 1 0 -3.384777 -1.554611 2.056021 27 1 0 -2.757417 -2.664189 0.866891 28 6 0 -1.230832 -1.531970 1.878367 29 1 0 -1.125279 -0.561722 2.371124 30 1 0 -1.159326 -2.289976 2.668181 31 6 0 0.745584 -0.708040 0.641590 32 1 0 0.571884 0.223998 1.183005 33 6 0 -0.098564 -1.723078 0.895370 34 6 0 0.013224 -3.096024 0.292694 35 1 0 -0.861254 -3.347290 -0.319863 36 1 0 0.892422 -3.210401 -0.339854 37 1 0 0.067479 -3.856232 1.079774 38 6 0 1.955246 -0.687184 -0.241845 39 1 0 1.855128 0.128058 -0.970548 40 7 0 -5.908513 4.170641 0.663931 41 1 0 -4.506135 2.493702 -0.306749 42 1 0 2.042660 -1.610480 -0.819047 43 6 0 3.243852 -0.445309 0.569387 44 1 0 3.115280 0.452175 1.182902 45 1 0 3.377674 -1.284312 1.264466 46 6 0 4.480979 -0.299545 -0.281180 47 6 0 4.899882 -1.527309 -1.040351 48 1 0 5.909543 -1.456568 -1.445827 49 1 0 4.870085 -2.404203 -0.384294 50 1 0 4.222207 -1.732916 -1.877083 51 6 0 5.131170 0.874558 -0.307211 52 1 0 4.755481 1.686871 0.311957 53 6 0 6.354028 1.200613 -1.086808 54 1 0 6.240552 2.140973 -1.627893 55 1 0 6.637163 0.423150 -1.793774 56 17 0 7.779556 1.447734 0.004960 57 1 0 -6.826318 4.164202 0.232066 58 1 0 -6.061354 4.316782 1.655949 59 1 0 -5.439710 5.003052 0.323433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3809573 0.0732212 0.0679457 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6213527784 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000069 -0.000043 0.000014 Rot= 1.000000 -0.000052 -0.000006 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709012 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10981908D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73478040D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116716 0.000080285 0.000325471 2 6 -0.000354135 -0.000158451 -0.000228895 3 6 0.000105445 0.000165452 0.000159431 4 6 -0.000238224 -0.000123134 -0.000086095 5 6 -0.000565884 -0.000299208 -0.000130471 6 6 -0.000390199 0.000021454 0.000185038 7 1 0.000250153 0.000147110 0.000018806 8 1 0.000195431 0.000095648 0.000021910 9 1 -0.000011461 0.000036997 0.000078409 10 1 0.000029758 0.000085303 -0.000076914 11 1 0.000536141 0.000186704 0.000088228 12 1 0.000119566 0.000069964 0.000042349 13 6 0.000057191 -0.000666139 0.000019493 14 1 0.000185719 0.000098301 -0.000003823 15 1 -0.000234396 0.000295711 0.000074103 16 1 -0.000007137 0.000161701 -0.000242261 17 6 -0.000118149 -0.000046548 -0.000105731 18 1 0.000036854 0.000058655 -0.000080408 19 1 0.000049234 -0.000061474 -0.000039838 20 1 0.000044182 0.000047286 0.000157875 21 6 -0.000118486 -0.000056674 0.000015033 22 1 0.000043575 -0.000015318 -0.000014946 23 1 0.000030598 0.000027656 0.000002008 24 1 0.000010200 0.000007862 -0.000050153 25 6 -0.000002933 0.000147834 0.000114912 26 1 0.000037251 -0.000023085 -0.000059323 27 1 -0.000021939 -0.000039932 -0.000020445 28 6 0.000059772 -0.000012381 -0.000026194 29 1 -0.000008203 -0.000039672 -0.000007162 30 1 0.000029483 0.000034581 -0.000009354 31 6 -0.000127838 -0.000090384 0.000035515 32 1 -0.000007788 -0.000043998 -0.000015352 33 6 0.000004835 0.000013592 0.000008417 34 6 0.000127199 0.000203606 0.000078468 35 1 -0.000097633 -0.000025326 -0.000044605 36 1 0.000066233 -0.000067034 -0.000017107 37 1 -0.000028055 0.000022493 -0.000009441 38 6 -0.000050009 0.000024201 -0.000053964 39 1 -0.000016996 -0.000060264 0.000049818 40 7 0.000040602 -0.000465668 -0.000144794 41 1 0.000201605 -0.000186819 -0.000162102 42 1 -0.000016691 -0.000032104 -0.000013911 43 6 -0.000030472 -0.000094491 0.000021387 44 1 0.000005337 0.000120763 0.000064269 45 1 -0.000002281 0.000008409 -0.000030529 46 6 0.000029901 -0.000092882 -0.000052195 47 6 0.000121112 -0.000287604 -0.000065368 48 1 -0.000393858 0.000040237 0.000185391 49 1 0.000065845 0.000255778 -0.000226896 50 1 0.000111887 0.000039219 0.000174048 51 6 0.000203347 0.000151094 -0.000062370 52 1 0.000020030 -0.000070899 -0.000056881 53 6 -0.000028436 -0.000205847 -0.000172251 54 1 -0.000007406 -0.000113220 0.000039828 55 1 -0.000033572 0.000313748 0.000237169 56 17 0.000016241 -0.000028530 -0.000027427 57 1 -0.000359508 -0.000101587 -0.000120685 58 1 -0.000065310 0.000044541 0.000399099 59 1 0.000385557 0.000502487 -0.000138587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666139 RMS 0.000159425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt387 Step number 1 out of a maximum of 20 Point Number: 387 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15488 NET REACTION COORDINATE UP TO THIS POINT = 60.87076 # OF POINTS ALONG THE PATH = 387 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846865 0.675565 0.586781 2 6 0 -2.876751 -0.620843 0.149704 3 6 0 -3.521299 -1.058757 -1.061371 4 6 0 -3.405491 -0.204082 -2.243199 5 6 0 -4.279395 1.061378 -1.899755 6 6 0 -3.837725 1.663474 -0.581672 7 1 0 -1.939064 -0.111430 -0.103044 8 1 0 -2.376896 0.136366 -2.387599 9 1 0 -3.778833 -0.681897 -3.150161 10 1 0 -4.149538 1.760983 -2.729061 11 1 0 -5.335220 0.780376 -1.883714 12 1 0 -2.831019 2.085554 -0.688523 13 6 0 -3.180984 1.307577 1.806910 14 1 0 -2.151699 1.610731 1.600387 15 1 0 -3.751998 2.204247 2.068738 16 1 0 -3.188681 0.646855 2.675095 17 6 0 -5.263858 0.236294 0.949630 18 1 0 -5.271165 -0.517252 1.740591 19 1 0 -5.804260 1.109023 1.324888 20 1 0 -5.833975 -0.155879 0.104736 21 6 0 -4.404347 -2.232010 -1.114316 22 1 0 -3.773345 -3.059896 -1.481595 23 1 0 -4.795892 -2.535908 -0.144214 24 1 0 -5.201256 -2.115374 -1.852805 25 6 0 -2.638131 -1.651540 1.262279 26 1 0 -3.386018 -1.556409 2.053876 27 1 0 -2.754701 -2.664109 0.865425 28 6 0 -1.231572 -1.529753 1.879258 29 1 0 -1.127129 -0.558576 2.370233 30 1 0 -1.159984 -2.285998 2.670677 31 6 0 0.744985 -0.707317 0.642790 32 1 0 0.571133 0.225437 1.182696 33 6 0 -0.098760 -1.722048 0.897617 34 6 0 0.012653 -3.094614 0.294678 35 1 0 -0.845674 -3.332161 -0.345680 36 1 0 0.909155 -3.220251 -0.310572 37 1 0 0.031935 -3.857431 1.080043 38 6 0 1.954141 -0.688105 -0.241328 39 1 0 1.852414 0.124340 -0.972634 40 7 0 -5.911649 4.166602 0.664846 41 1 0 -4.505676 2.493369 -0.307207 42 1 0 2.041740 -1.613279 -0.815743 43 6 0 3.242969 -0.442327 0.568643 44 1 0 3.114258 0.457447 1.179342 45 1 0 3.377573 -1.278979 1.266228 46 6 0 4.480183 -0.299192 -0.282435 47 6 0 4.895457 -1.526986 -1.043221 48 1 0 5.907428 -1.459532 -1.441221 49 1 0 4.856687 -2.406139 -0.391644 50 1 0 4.221836 -1.724277 -1.884989 51 6 0 5.133700 0.873253 -0.308155 52 1 0 4.759606 1.686165 0.310864 53 6 0 6.356924 1.197226 -1.087261 54 1 0 6.243482 2.135778 -1.631071 55 1 0 6.641942 0.419157 -1.791302 56 17 0 7.781129 1.447758 0.005246 57 1 0 -6.829647 4.157511 0.231479 58 1 0 -6.066828 4.311585 1.657858 59 1 0 -5.442764 5.001560 0.326275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3812090 0.0732064 0.0679473 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7709976652 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000090 0.000003 -0.000030 Rot= 1.000000 -0.000073 -0.000006 -0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709090 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10728627D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73416998D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043422 -0.000001402 -0.000161935 2 6 0.000284884 0.000132935 0.000211840 3 6 -0.000118716 -0.000220387 -0.000112168 4 6 0.000143733 0.000143143 0.000122999 5 6 0.000483719 0.000257987 0.000046417 6 6 0.000246792 0.000180615 -0.000167318 7 1 -0.000201880 -0.000100606 -0.000014707 8 1 -0.000065223 -0.000025177 -0.000021333 9 1 -0.000024069 -0.000069914 -0.000123952 10 1 -0.000045479 -0.000075661 0.000069414 11 1 -0.000446764 -0.000151136 -0.000070480 12 1 -0.000178060 -0.000101554 -0.000031076 13 6 -0.000102644 0.000527276 0.000013365 14 1 -0.000214617 -0.000068109 0.000022259 15 1 0.000258762 -0.000358515 -0.000111934 16 1 0.000037237 -0.000088879 0.000202641 17 6 0.000059036 0.000090402 0.000132068 18 1 -0.000012949 -0.000056751 0.000088395 19 1 -0.000017246 0.000019934 0.000032018 20 1 -0.000059664 -0.000075893 -0.000182370 21 6 -0.000038952 0.000041101 -0.000103183 22 1 -0.000036191 0.000062114 0.000063757 23 1 0.000006430 -0.000011747 -0.000062487 24 1 0.000116669 -0.000032990 0.000149589 25 6 0.000031224 -0.000145598 -0.000155374 26 1 -0.000037560 0.000036937 0.000048957 27 1 0.000006727 0.000036834 -0.000001890 28 6 -0.000033160 0.000016430 0.000017791 29 1 0.000012302 0.000004559 0.000001758 30 1 -0.000015802 -0.000011798 -0.000014689 31 6 0.000086972 0.000037288 -0.000044708 32 1 0.000017010 0.000014197 0.000023737 33 6 -0.000016124 0.000033513 0.000028456 34 6 -0.000066212 0.000099290 -0.000038235 35 1 -0.000146160 -0.000013150 -0.000095713 36 1 0.000147056 0.000018376 -0.000125980 37 1 0.000013439 -0.000197134 0.000252287 38 6 0.000042485 -0.000055034 0.000063661 39 1 0.000010032 0.000047579 -0.000038675 40 7 -0.000043227 0.000491262 0.000259763 41 1 -0.000061248 0.000037529 0.000110385 42 1 0.000006490 0.000044632 0.000033460 43 6 -0.000021664 0.000107999 -0.000053687 44 1 0.000000964 -0.000067268 -0.000040861 45 1 -0.000007144 -0.000036931 0.000047290 46 6 -0.000016558 0.000108855 0.000032719 47 6 -0.000161704 0.000033582 -0.000035824 48 1 0.000112211 -0.000040986 -0.000121668 49 1 0.000020207 -0.000002025 0.000012065 50 1 0.000074833 -0.000032556 0.000074142 51 6 -0.000134546 -0.000112571 0.000042584 52 1 -0.000007433 0.000034611 0.000023872 53 6 0.000035277 0.000147251 0.000116593 54 1 0.000001806 0.000053794 -0.000003802 55 1 0.000022972 -0.000226907 -0.000182425 56 17 0.000062821 0.000019875 0.000035038 57 1 0.000368196 0.000113940 0.000112187 58 1 0.000076962 -0.000079312 -0.000571945 59 1 -0.000412832 -0.000533848 0.000196914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571945 RMS 0.000144644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt388 Step number 1 out of a maximum of 20 Point Number: 388 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15179 NET REACTION COORDINATE UP TO THIS POINT = 61.02255 # OF POINTS ALONG THE PATH = 388 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.847693 0.675273 0.586387 2 6 0 -2.876809 -0.620739 0.149486 3 6 0 -3.521467 -1.059185 -1.062137 4 6 0 -3.405173 -0.203259 -2.243313 5 6 0 -4.279934 1.062000 -1.899741 6 6 0 -3.838805 1.664230 -0.581687 7 1 0 -1.940295 -0.111331 -0.104408 8 1 0 -2.376669 0.137421 -2.387323 9 1 0 -3.777699 -0.680902 -3.151404 10 1 0 -4.150770 1.761156 -2.729028 11 1 0 -5.336987 0.779183 -1.885537 12 1 0 -2.832793 2.085741 -0.689367 13 6 0 -3.182280 1.307401 1.807198 14 1 0 -2.152901 1.607842 1.600738 15 1 0 -3.750449 2.204396 2.067179 16 1 0 -3.190815 0.647562 2.676849 17 6 0 -5.264655 0.235263 0.949067 18 1 0 -5.272101 -0.518354 1.740342 19 1 0 -5.805989 1.107711 1.324257 20 1 0 -5.833778 -0.157771 0.102871 21 6 0 -4.403972 -2.232342 -1.114803 22 1 0 -3.773021 -3.060257 -1.481498 23 1 0 -4.794986 -2.536434 -0.144781 24 1 0 -5.201078 -2.116371 -1.852154 25 6 0 -2.637774 -1.652567 1.260561 26 1 0 -3.387007 -1.559073 2.051449 27 1 0 -2.751836 -2.664644 0.862049 28 6 0 -1.232347 -1.528859 1.879528 29 1 0 -1.129114 -0.557332 2.370020 30 1 0 -1.161219 -2.284752 2.671265 31 6 0 0.746532 -0.707478 0.645526 32 1 0 0.574200 0.224751 1.186837 33 6 0 -0.098680 -1.721365 0.899052 34 6 0 0.010132 -3.093812 0.294168 35 1 0 -0.835077 -3.317664 -0.369992 36 1 0 0.921107 -3.228737 -0.288905 37 1 0 -0.000597 -3.859721 1.078673 38 6 0 1.954900 -0.689120 -0.239449 39 1 0 1.852146 0.121936 -0.972503 40 7 0 -5.912870 4.166658 0.666786 41 1 0 -4.507190 2.493344 -0.305367 42 1 0 2.041710 -1.615251 -0.812166 43 6 0 3.244273 -0.441476 0.568448 44 1 0 3.115677 0.459114 1.177766 45 1 0 3.379759 -1.276907 1.267739 46 6 0 4.480771 -0.298634 -0.283923 47 6 0 4.896032 -1.527809 -1.042498 48 1 0 5.896106 -1.451189 -1.468177 49 1 0 4.887142 -2.399838 -0.380683 50 1 0 4.204885 -1.745357 -1.863845 51 6 0 5.134180 0.873763 -0.309858 52 1 0 4.760125 1.686815 0.309225 53 6 0 6.358195 1.197938 -1.088311 54 1 0 6.245545 2.137194 -1.631273 55 1 0 6.642725 0.419346 -1.793224 56 17 0 7.782063 1.447296 0.005111 57 1 0 -6.831057 4.159407 0.235926 58 1 0 -6.064847 4.311995 1.658648 59 1 0 -5.445541 4.999746 0.326519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3811750 0.0731858 0.0679304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6345716001 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000060 -0.000043 0.000000 Rot= 1.000000 -0.000029 -0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708626 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10477773D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73428350D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022217 -0.000033420 0.000170298 2 6 -0.000374749 -0.000180473 -0.000313527 3 6 0.000177102 0.000359789 0.000146575 4 6 -0.000139224 -0.000132842 -0.000172175 5 6 -0.000612863 -0.000340539 -0.000022286 6 6 -0.000278543 -0.000312926 0.000078513 7 1 0.000241971 0.000112298 0.000022272 8 1 -0.000016034 -0.000012841 0.000037004 9 1 0.000048497 0.000118134 0.000195186 10 1 0.000048534 0.000107187 -0.000106894 11 1 0.000552915 0.000184688 0.000079942 12 1 0.000250714 0.000149472 0.000043149 13 6 0.000209633 -0.000658089 -0.000039046 14 1 0.000229029 0.000105636 -0.000023436 15 1 -0.000364231 0.000470739 0.000148167 16 1 -0.000054871 0.000086259 -0.000192038 17 6 -0.000163593 -0.000087689 -0.000210823 18 1 0.000030355 0.000045945 -0.000076264 19 1 0.000045465 -0.000080488 -0.000075481 20 1 0.000104197 0.000136894 0.000293064 21 6 0.000107335 -0.000069876 0.000101196 22 1 0.000041889 -0.000017425 -0.000038410 23 1 -0.000027040 -0.000004915 0.000106802 24 1 -0.000164393 0.000023946 -0.000224725 25 6 -0.000063966 0.000159331 0.000189793 26 1 0.000065352 -0.000057471 -0.000062733 27 1 -0.000005611 -0.000034779 0.000013236 28 6 0.000001765 -0.000000415 -0.000002428 29 1 -0.000009744 0.000006125 0.000003645 30 1 0.000010047 -0.000013831 0.000018115 31 6 -0.000005728 -0.000018295 0.000044562 32 1 -0.000008243 0.000021625 -0.000012731 33 6 -0.000005047 -0.000093445 -0.000016026 34 6 0.000007688 -0.000373492 -0.000002306 35 1 0.000362380 0.000038109 0.000317041 36 1 -0.000429131 0.000023342 0.000231173 37 1 0.000051918 0.000408778 -0.000552697 38 6 -0.000016447 0.000026046 -0.000056395 39 1 -0.000004902 -0.000047130 0.000053907 40 7 0.000056497 -0.000614268 -0.000369431 41 1 0.000005262 0.000019752 -0.000070793 42 1 -0.000000112 -0.000016739 -0.000026168 43 6 0.000057910 -0.000060825 0.000072684 44 1 0.000006715 -0.000006484 0.000005145 45 1 0.000016176 0.000061957 -0.000077809 46 6 0.000013207 -0.000094247 -0.000036795 47 6 0.000178081 0.000176535 0.000114601 48 1 0.000053652 0.000083041 0.000051381 49 1 -0.000005263 -0.000169518 0.000170843 50 1 -0.000255629 -0.000015364 -0.000235581 51 6 0.000118749 0.000086159 -0.000056378 52 1 0.000001698 -0.000037163 -0.000022589 53 6 -0.000011120 -0.000179083 -0.000140011 54 1 -0.000001657 -0.000042023 0.000003308 55 1 -0.000030286 0.000236351 0.000178497 56 17 -0.000011958 -0.000044162 -0.000021740 57 1 -0.000412584 -0.000110963 -0.000163989 58 1 -0.000113841 0.000072017 0.000752961 59 1 0.000469856 0.000641061 -0.000221353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752961 RMS 0.000195608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt389 Step number 1 out of a maximum of 20 Point Number: 389 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15682 NET REACTION COORDINATE UP TO THIS POINT = 61.17937 # OF POINTS ALONG THE PATH = 389 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848206 0.675410 0.586269 2 6 0 -2.876905 -0.620554 0.149449 3 6 0 -3.521145 -1.058152 -1.061701 4 6 0 -3.405743 -0.203230 -2.243292 5 6 0 -4.280325 1.061787 -1.899958 6 6 0 -3.839129 1.663811 -0.581838 7 1 0 -1.939317 -0.110670 -0.102695 8 1 0 -2.377487 0.137362 -2.387776 9 1 0 -3.778821 -0.681044 -3.150249 10 1 0 -4.150587 1.761531 -2.729245 11 1 0 -5.336105 0.780231 -1.884252 12 1 0 -2.832564 2.086832 -0.688233 13 6 0 -3.182891 1.307610 1.806992 14 1 0 -2.153501 1.610808 1.600913 15 1 0 -3.754387 2.204252 2.068704 16 1 0 -3.190999 0.646489 2.675077 17 6 0 -5.265092 0.235507 0.948733 18 1 0 -5.272325 -0.518497 1.739294 19 1 0 -5.805525 1.107846 1.324426 20 1 0 -5.835097 -0.156108 0.103747 21 6 0 -4.403614 -2.231993 -1.115129 22 1 0 -3.772193 -3.059525 -1.482504 23 1 0 -4.795417 -2.536328 -0.145171 24 1 0 -5.200542 -2.115579 -1.853937 25 6 0 -2.638419 -1.651354 1.261992 26 1 0 -3.386823 -1.557121 2.053158 27 1 0 -2.753935 -2.663806 0.864701 28 6 0 -1.232367 -1.529094 1.880152 29 1 0 -1.128445 -0.558064 2.371643 30 1 0 -1.161424 -2.285904 2.671153 31 6 0 0.747192 -0.707167 0.646904 32 1 0 0.575536 0.224594 1.189544 33 6 0 -0.098969 -1.720946 0.898899 34 6 0 0.008959 -3.091960 0.291385 35 1 0 -0.845656 -3.321594 -0.356117 36 1 0 0.908671 -3.219471 -0.307918 37 1 0 0.018625 -3.858195 1.072841 38 6 0 1.955168 -0.687401 -0.238874 39 1 0 1.852846 0.126991 -0.967964 40 7 0 -5.913918 4.165215 0.666818 41 1 0 -4.507976 2.493173 -0.306358 42 1 0 2.039845 -1.611124 -0.815642 43 6 0 3.246265 -0.445035 0.568453 44 1 0 3.119434 0.452652 1.182117 45 1 0 3.382095 -1.283675 1.263351 46 6 0 4.482031 -0.299714 -0.284684 47 6 0 4.900051 -1.528966 -1.040634 48 1 0 5.887433 -1.438694 -1.493346 49 1 0 4.924128 -2.393774 -0.367931 50 1 0 4.190166 -1.768351 -1.841234 51 6 0 5.133504 0.873857 -0.311144 52 1 0 4.757693 1.686086 0.307889 53 6 0 6.357287 1.200620 -1.088769 54 1 0 6.244501 2.141765 -1.628379 55 1 0 6.642459 0.425339 -1.796171 56 17 0 7.781695 1.446210 0.005021 57 1 0 -6.830881 4.157433 0.231214 58 1 0 -6.071286 4.308461 1.660032 59 1 0 -5.443993 5.000706 0.330595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3812954 0.0731746 0.0679250 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6141130817 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000006 0.000074 0.000041 Rot= 1.000000 -0.000043 -0.000010 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708698 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10629206D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73571390D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089893 0.000105732 -0.000039180 2 6 0.000277119 0.000158208 0.000293163 3 6 -0.000178424 -0.000388058 -0.000128778 4 6 0.000014526 0.000141455 0.000121476 5 6 0.000453723 0.000285888 -0.000052670 6 6 0.000160773 0.000348272 0.000022435 7 1 -0.000211650 -0.000072525 -0.000017030 8 1 0.000093226 0.000061683 -0.000026481 9 1 -0.000052748 -0.000108590 -0.000172416 10 1 -0.000055805 -0.000099722 0.000097385 11 1 -0.000381725 -0.000133194 -0.000061936 12 1 -0.000293841 -0.000165913 -0.000023017 13 6 -0.000208354 0.000462370 0.000017671 14 1 -0.000242289 -0.000062016 0.000034808 15 1 0.000335284 -0.000467835 -0.000148361 16 1 0.000047020 -0.000006134 0.000125808 17 6 0.000166416 0.000051752 0.000189923 18 1 -0.000004987 -0.000044185 0.000073042 19 1 -0.000067944 0.000095981 0.000071279 20 1 -0.000111401 -0.000132121 -0.000281622 21 6 -0.000147583 0.000085882 -0.000155780 22 1 -0.000033961 0.000075311 0.000077746 23 1 0.000036825 0.000005998 -0.000109518 24 1 0.000212310 -0.000039491 0.000245753 25 6 0.000080444 -0.000088285 -0.000150235 26 1 -0.000068176 0.000058391 0.000049846 27 1 -0.000001998 -0.000001121 -0.000012800 28 6 0.000035316 0.000009414 -0.000013569 29 1 0.000008015 -0.000030621 -0.000007390 30 1 0.000014927 0.000020391 -0.000021258 31 6 -0.000102643 -0.000029786 0.000097962 32 1 -0.000003961 -0.000090069 -0.000019343 33 6 0.000058034 0.000177419 0.000011250 34 6 -0.000037322 0.000511687 -0.000042583 35 1 -0.000356152 -0.000079625 -0.000253501 36 1 0.000398319 -0.000049477 -0.000289844 37 1 0.000013435 -0.000378245 0.000525923 38 6 -0.000011962 0.000004621 0.000076977 39 1 0.000006038 0.000028721 -0.000044675 40 7 -0.000024105 0.000612322 0.000407862 41 1 0.000090433 -0.000113011 -0.000017040 42 1 -0.000009108 -0.000039114 -0.000015752 43 6 -0.000023111 -0.000048851 -0.000053446 44 1 -0.000003293 0.000086710 0.000047213 45 1 -0.000023463 -0.000062227 0.000058068 46 6 0.000034365 0.000014986 -0.000033980 47 6 -0.000032822 -0.000394193 -0.000133121 48 1 -0.000267945 -0.000084239 0.000129462 49 1 -0.000016837 0.000300683 -0.000321862 50 1 0.000384124 0.000092809 0.000306843 51 6 0.000002939 0.000014075 -0.000036834 52 1 0.000007224 0.000002000 -0.000002167 53 6 -0.000020315 0.000137067 0.000037502 54 1 -0.000008052 -0.000020167 0.000023554 55 1 -0.000000447 -0.000067037 -0.000048351 56 17 -0.000032945 -0.000030648 0.000001920 57 1 0.000353342 0.000092109 0.000147757 58 1 0.000105301 -0.000090691 -0.000829160 59 1 -0.000444001 -0.000624743 0.000271069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829160 RMS 0.000191430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt390 Step number 1 out of a maximum of 20 Point Number: 390 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15341 NET REACTION COORDINATE UP TO THIS POINT = 61.33278 # OF POINTS ALONG THE PATH = 390 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848665 0.675853 0.586539 2 6 0 -2.877334 -0.619730 0.150324 3 6 0 -3.520863 -1.058755 -1.061915 4 6 0 -3.404060 -0.202715 -2.243116 5 6 0 -4.279574 1.062097 -1.900144 6 6 0 -3.839610 1.664461 -0.581595 7 1 0 -1.940945 -0.109856 -0.103063 8 1 0 -2.375439 0.138738 -2.386163 9 1 0 -3.775611 -0.680681 -3.151455 10 1 0 -4.150106 1.761359 -2.729226 11 1 0 -5.336336 0.778879 -1.886560 12 1 0 -2.833712 2.085945 -0.688737 13 6 0 -3.184122 1.308163 1.807373 14 1 0 -2.154628 1.608704 1.601457 15 1 0 -3.752516 2.205059 2.067060 16 1 0 -3.192958 0.648542 2.676970 17 6 0 -5.265640 0.235140 0.948313 18 1 0 -5.273162 -0.518628 1.739417 19 1 0 -5.808018 1.107394 1.323193 20 1 0 -5.834053 -0.158123 0.101535 21 6 0 -4.403147 -2.231905 -1.115582 22 1 0 -3.772020 -3.059288 -1.483159 23 1 0 -4.794253 -2.536892 -0.145894 24 1 0 -5.200175 -2.115334 -1.852807 25 6 0 -2.638716 -1.650571 1.262470 26 1 0 -3.386032 -1.553426 2.054751 27 1 0 -2.757306 -2.663037 0.866274 28 6 0 -1.231796 -1.530189 1.879157 29 1 0 -1.127179 -0.560292 2.372590 30 1 0 -1.160155 -2.288385 2.668690 31 6 0 0.746721 -0.706099 0.646703 32 1 0 0.574507 0.224279 1.190890 33 6 0 -0.099098 -1.720120 0.896888 34 6 0 0.011149 -3.091628 0.291202 35 1 0 -0.863684 -3.340833 -0.322873 36 1 0 0.891255 -3.207621 -0.340857 37 1 0 0.062884 -3.853306 1.078132 38 6 0 1.955134 -0.685383 -0.238600 39 1 0 1.854375 0.130942 -0.965986 40 7 0 -5.914864 4.165162 0.667869 41 1 0 -4.507969 2.493544 -0.306605 42 1 0 2.038969 -1.608154 -0.817481 43 6 0 3.246664 -0.446708 0.569346 44 1 0 3.121563 0.450437 1.184905 45 1 0 3.380862 -1.287181 1.262727 46 6 0 4.482698 -0.301240 -0.284030 47 6 0 4.902504 -1.530303 -1.039839 48 1 0 5.893474 -1.441860 -1.483276 49 1 0 4.918528 -2.396707 -0.370885 50 1 0 4.200325 -1.764765 -1.847004 51 6 0 5.132642 0.873262 -0.311385 52 1 0 4.755816 1.685161 0.307427 53 6 0 6.355736 1.201885 -1.089051 54 1 0 6.242008 2.144152 -1.626244 55 1 0 6.640415 0.428188 -1.798535 56 17 0 7.780688 1.445423 0.004467 57 1 0 -6.831062 4.158667 0.232570 58 1 0 -6.071587 4.309642 1.658907 59 1 0 -5.445216 4.998322 0.330955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3813066 0.0731780 0.0679278 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5828776515 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000071 0.000001 0.000033 Rot= 1.000000 -0.000027 -0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708803 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10863974D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73430533D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151344 -0.000104929 0.000066280 2 6 -0.000336757 -0.000188238 -0.000322868 3 6 0.000230824 0.000492255 0.000188956 4 6 0.000032107 -0.000124876 -0.000107965 5 6 -0.000516825 -0.000349900 0.000087319 6 6 -0.000183701 -0.000412730 -0.000157841 7 1 0.000249730 0.000081220 0.000012217 8 1 -0.000149120 -0.000089792 0.000034516 9 1 0.000062562 0.000135991 0.000198671 10 1 0.000051817 0.000130962 -0.000126931 11 1 0.000430771 0.000157490 0.000068266 12 1 0.000356850 0.000208133 0.000025430 13 6 0.000294835 -0.000546225 -0.000019553 14 1 0.000213692 0.000104940 -0.000023943 15 1 -0.000376599 0.000492733 0.000145299 16 1 -0.000047187 0.000021711 -0.000095419 17 6 -0.000314966 0.000019119 -0.000232841 18 1 0.000015553 0.000042133 -0.000063608 19 1 0.000150010 -0.000206114 -0.000119681 20 1 0.000161803 0.000165044 0.000373926 21 6 0.000144150 -0.000119980 0.000173047 22 1 0.000035961 -0.000028782 -0.000041165 23 1 -0.000030348 -0.000011792 0.000107045 24 1 -0.000201646 0.000027107 -0.000271369 25 6 -0.000087938 0.000074154 0.000181652 26 1 0.000095575 -0.000069503 -0.000065115 27 1 0.000002502 0.000020535 0.000003425 28 6 -0.000030470 -0.000038218 0.000018515 29 1 -0.000001447 0.000029121 -0.000001461 30 1 -0.000020030 -0.000025989 0.000011355 31 6 0.000199959 0.000067015 -0.000182454 32 1 0.000012748 0.000133679 0.000018626 33 6 -0.000110531 -0.000214094 -0.000017597 34 6 0.000082613 -0.000440063 0.000030366 35 1 0.000241309 0.000077997 0.000179960 36 1 -0.000269770 0.000042573 0.000257572 37 1 -0.000041580 0.000292273 -0.000422658 38 6 0.000031259 0.000031741 -0.000086229 39 1 -0.000010378 -0.000043099 0.000046366 40 7 0.000031013 -0.000631454 -0.000537160 41 1 -0.000136462 0.000141847 0.000064547 42 1 0.000023651 0.000107701 0.000061789 43 6 0.000047094 0.000021809 0.000054839 44 1 -0.000013640 -0.000150322 -0.000102697 45 1 0.000015962 0.000081382 -0.000051413 46 6 -0.000040294 -0.000006579 0.000064902 47 6 0.000079291 0.000305890 0.000111585 48 1 0.000220003 0.000015665 -0.000076765 49 1 -0.000056506 -0.000209818 0.000208896 50 1 -0.000232433 -0.000038733 -0.000224046 51 6 -0.000119216 -0.000068692 0.000069669 52 1 -0.000009039 0.000010302 0.000018453 53 6 -0.000006911 -0.000018685 -0.000005388 54 1 0.000018415 0.000036805 -0.000036822 55 1 0.000010256 -0.000034544 -0.000011458 56 17 -0.000010829 -0.000024570 -0.000012351 57 1 -0.000319146 -0.000071209 -0.000151466 58 1 -0.000146067 0.000067316 0.000942354 59 1 0.000428865 0.000632288 -0.000257580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942354 RMS 0.000201445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt391 Step number 1 out of a maximum of 20 Point Number: 391 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15441 NET REACTION COORDINATE UP TO THIS POINT = 61.48719 # OF POINTS ALONG THE PATH = 391 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849142 0.676037 0.586476 2 6 0 -2.876651 -0.619427 0.150345 3 6 0 -3.520202 -1.057278 -1.060811 4 6 0 -3.404551 -0.202545 -2.242407 5 6 0 -4.279953 1.062122 -1.899875 6 6 0 -3.839828 1.664510 -0.581697 7 1 0 -1.939156 -0.109120 -0.101491 8 1 0 -2.376459 0.138135 -2.386509 9 1 0 -3.776968 -0.680595 -3.149456 10 1 0 -4.149872 1.761927 -2.729155 11 1 0 -5.335642 0.780200 -1.884864 12 1 0 -2.833348 2.088549 -0.687308 13 6 0 -3.184332 1.308571 1.807524 14 1 0 -2.154939 1.612178 1.601836 15 1 0 -3.756514 2.205069 2.068846 16 1 0 -3.192439 0.647624 2.675723 17 6 0 -5.265921 0.235580 0.948464 18 1 0 -5.272941 -0.518609 1.738788 19 1 0 -5.806195 1.107459 1.324453 20 1 0 -5.835576 -0.156034 0.103553 21 6 0 -4.402319 -2.231582 -1.114788 22 1 0 -3.770836 -3.058605 -1.483198 23 1 0 -4.793881 -2.536685 -0.145009 24 1 0 -5.199452 -2.114626 -1.853467 25 6 0 -2.638073 -1.650086 1.262938 26 1 0 -3.384212 -1.553434 2.055860 27 1 0 -2.757463 -2.662294 0.866586 28 6 0 -1.230581 -1.530476 1.878447 29 1 0 -1.125082 -0.560377 2.371493 30 1 0 -1.159114 -2.288711 2.668026 31 6 0 0.746553 -0.706386 0.642240 32 1 0 0.573390 0.225704 1.184061 33 6 0 -0.098280 -1.721175 0.895485 34 6 0 0.013111 -3.093504 0.292007 35 1 0 -0.867442 -3.348208 -0.311198 36 1 0 0.886814 -3.204988 -0.349068 37 1 0 0.077661 -3.853204 1.078829 38 6 0 1.955910 -0.685095 -0.241503 39 1 0 1.855842 0.131670 -0.968150 40 7 0 -5.916489 4.164378 0.667949 41 1 0 -4.509718 2.493296 -0.305975 42 1 0 2.042411 -1.606984 -0.820572 43 6 0 3.245307 -0.445938 0.569283 44 1 0 3.117853 0.450518 1.184201 45 1 0 3.378774 -1.286041 1.262820 46 6 0 4.482128 -0.300279 -0.281678 47 6 0 4.901848 -1.528600 -1.039140 48 1 0 5.908279 -1.454840 -1.450451 49 1 0 4.879826 -2.403031 -0.380373 50 1 0 4.220460 -1.740042 -1.870811 51 6 0 5.131953 0.874021 -0.308961 52 1 0 4.755844 1.686708 0.309373 53 6 0 6.355160 1.199647 -1.088269 54 1 0 6.242681 2.140499 -1.628680 55 1 0 6.638098 0.422797 -1.795567 56 17 0 7.780955 1.444666 0.003880 57 1 0 -6.832764 4.157068 0.230945 58 1 0 -6.075465 4.306378 1.661477 59 1 0 -5.446310 5.000431 0.333176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3814372 0.0731814 0.0679297 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6324410807 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 0.000035 0.000039 Rot= 1.000000 -0.000044 -0.000005 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708733 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11041922D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73610782D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249786 0.000155309 -0.000003280 2 6 0.000330725 0.000189092 0.000355781 3 6 -0.000239672 -0.000547708 -0.000199014 4 6 -0.000097488 0.000151371 0.000085563 5 6 0.000502290 0.000351705 -0.000141184 6 6 0.000142957 0.000483925 0.000209260 7 1 -0.000266805 -0.000071510 -0.000007582 8 1 0.000195404 0.000123045 -0.000029374 9 1 -0.000068991 -0.000132881 -0.000194607 10 1 -0.000072471 -0.000139701 0.000121391 11 1 -0.000377848 -0.000142726 -0.000057864 12 1 -0.000441750 -0.000243918 -0.000021023 13 6 -0.000284647 0.000530871 -0.000024835 14 1 -0.000276525 -0.000067516 0.000025498 15 1 0.000404103 -0.000536262 -0.000153660 16 1 0.000042433 -0.000021890 0.000128687 17 6 0.000377211 -0.000057656 0.000249245 18 1 0.000002268 -0.000074602 0.000100836 19 1 -0.000211578 0.000264827 0.000126217 20 1 -0.000192372 -0.000164758 -0.000410995 21 6 -0.000151246 0.000182079 -0.000224593 22 1 -0.000032517 0.000088668 0.000084591 23 1 0.000017690 0.000002919 -0.000109371 24 1 0.000251725 -0.000057807 0.000305393 25 6 0.000086427 0.000002922 -0.000133486 26 1 -0.000112693 0.000052222 0.000064946 27 1 0.000011625 -0.000055249 0.000001348 28 6 0.000070325 0.000008783 -0.000041178 29 1 -0.000004196 -0.000025798 0.000003446 30 1 0.000022133 0.000024190 -0.000000950 31 6 -0.000287556 -0.000054253 0.000162134 32 1 -0.000014575 -0.000147581 -0.000033422 33 6 0.000167271 0.000209640 -0.000069356 34 6 -0.000028333 0.000018058 -0.000124148 35 1 0.000240270 0.000015807 0.000044323 36 1 -0.000127863 -0.000054434 0.000058442 37 1 -0.000016922 -0.000000731 -0.000001703 38 6 -0.000046033 0.000045978 0.000050959 39 1 0.000009096 0.000040977 -0.000061322 40 7 -0.000026196 0.000705490 0.000663457 41 1 0.000197680 -0.000202807 -0.000106960 42 1 -0.000029869 -0.000190167 -0.000098371 43 6 -0.000065098 -0.000093366 -0.000049618 44 1 0.000018300 0.000227829 0.000127379 45 1 -0.000010557 -0.000069108 0.000042947 46 6 0.000059546 -0.000043634 -0.000056854 47 6 -0.000003690 -0.000075861 0.000025911 48 1 -0.000041099 0.000058433 0.000026348 49 1 0.000035542 -0.000018120 0.000006744 50 1 -0.000057892 0.000007700 -0.000042754 51 6 0.000206001 0.000129209 -0.000066799 52 1 0.000023491 -0.000036503 -0.000034941 53 6 -0.000038813 -0.000072546 -0.000051175 54 1 -0.000019802 -0.000105068 0.000052792 55 1 -0.000023918 0.000173389 0.000124781 56 17 -0.000013952 -0.000019514 -0.000032458 57 1 0.000317127 0.000071171 0.000154509 58 1 0.000165439 -0.000103145 -0.001163732 59 1 -0.000463899 -0.000688786 0.000343681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163732 RMS 0.000212666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt392 Step number 1 out of a maximum of 20 Point Number: 392 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15312 NET REACTION COORDINATE UP TO THIS POINT = 61.64031 # OF POINTS ALONG THE PATH = 392 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848641 0.676088 0.587110 2 6 0 -2.876888 -0.619196 0.150626 3 6 0 -3.520251 -1.057983 -1.061794 4 6 0 -3.403644 -0.201705 -2.242842 5 6 0 -4.279795 1.062656 -1.899628 6 6 0 -3.840238 1.664907 -0.580723 7 1 0 -1.940620 -0.108926 -0.102595 8 1 0 -2.374994 0.140368 -2.385430 9 1 0 -3.774861 -0.679609 -3.151366 10 1 0 -4.150640 1.762080 -2.728573 11 1 0 -5.336240 0.779207 -1.885879 12 1 0 -2.834696 2.086997 -0.687851 13 6 0 -3.184372 1.308505 1.807971 14 1 0 -2.155249 1.610228 1.601930 15 1 0 -3.753555 2.204721 2.068394 16 1 0 -3.192368 0.648387 2.677272 17 6 0 -5.265517 0.234826 0.948828 18 1 0 -5.273108 -0.519349 1.739651 19 1 0 -5.808381 1.106936 1.323824 20 1 0 -5.833878 -0.157912 0.101717 21 6 0 -4.402251 -2.231192 -1.115594 22 1 0 -3.770939 -3.058386 -1.483330 23 1 0 -4.793274 -2.536488 -0.145924 24 1 0 -5.199417 -2.114763 -1.852725 25 6 0 -2.637597 -1.650272 1.262471 26 1 0 -3.384716 -1.554163 2.055028 27 1 0 -2.755372 -2.662852 0.866067 28 6 0 -1.230368 -1.529127 1.878186 29 1 0 -1.125409 -0.558251 2.369728 30 1 0 -1.158354 -2.285828 2.669121 31 6 0 0.745427 -0.706196 0.640738 32 1 0 0.571082 0.226561 1.180286 33 6 0 -0.098026 -1.721078 0.895729 34 6 0 0.014369 -3.094499 0.294606 35 1 0 -0.854150 -3.342752 -0.326460 36 1 0 0.898768 -3.213099 -0.328925 37 1 0 0.057959 -3.854536 1.081596 38 6 0 1.955521 -0.687214 -0.242449 39 1 0 1.855584 0.125717 -0.973831 40 7 0 -5.917829 4.163587 0.669256 41 1 0 -4.508888 2.493584 -0.305827 42 1 0 2.043316 -1.612625 -0.817036 43 6 0 3.243721 -0.442603 0.568858 44 1 0 3.115484 0.457842 1.179203 45 1 0 3.376755 -1.279363 1.266904 46 6 0 4.481696 -0.300190 -0.281461 47 6 0 4.898053 -1.528310 -1.041498 48 1 0 5.916730 -1.466416 -1.426152 49 1 0 4.844072 -2.410249 -0.393082 50 1 0 4.233228 -1.717307 -1.893577 51 6 0 5.134107 0.872785 -0.308338 52 1 0 4.759382 1.685968 0.309862 53 6 0 6.356796 1.196750 -1.087827 54 1 0 6.243119 2.135559 -1.630809 55 1 0 6.640835 0.419065 -1.792650 56 17 0 7.781703 1.445627 0.004101 57 1 0 -6.835028 4.155217 0.235899 58 1 0 -6.072632 4.308093 1.660426 59 1 0 -5.450307 4.997652 0.331283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3814377 0.0731774 0.0679287 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6493425870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000039 -0.000051 -0.000065 Rot= 1.000000 -0.000021 0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708221 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10959657D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73295822D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224548 -0.000144154 0.000102994 2 6 -0.000323451 -0.000132614 -0.000332393 3 6 0.000238362 0.000517841 0.000208178 4 6 0.000121482 -0.000067317 -0.000073042 5 6 -0.000377629 -0.000320879 0.000185018 6 6 -0.000124803 -0.000467387 -0.000318465 7 1 0.000219602 0.000065176 0.000005617 8 1 -0.000253592 -0.000127965 0.000021902 9 1 0.000074535 0.000139094 0.000207035 10 1 0.000060020 0.000157358 -0.000131223 11 1 0.000282915 0.000089651 0.000038424 12 1 0.000423443 0.000224848 0.000027235 13 6 0.000293824 -0.000566620 0.000048628 14 1 0.000216851 0.000094657 -0.000022605 15 1 -0.000371907 0.000476436 0.000127752 16 1 -0.000034719 0.000047567 -0.000120402 17 6 -0.000400226 0.000077272 -0.000221639 18 1 0.000027529 0.000081520 -0.000104700 19 1 0.000229709 -0.000285829 -0.000127652 20 1 0.000185082 0.000135305 0.000398993 21 6 0.000084713 -0.000196784 0.000174295 22 1 0.000029636 -0.000025802 -0.000038968 23 1 -0.000011544 -0.000001263 0.000088492 24 1 -0.000185413 0.000029156 -0.000269638 25 6 -0.000058322 -0.000023941 0.000085778 26 1 0.000086273 -0.000026063 -0.000055878 27 1 -0.000012537 0.000064643 -0.000014429 28 6 -0.000022584 0.000007809 0.000003732 29 1 0.000002279 0.000000995 -0.000009190 30 1 -0.000009114 -0.000014173 -0.000003175 31 6 0.000201470 0.000004551 -0.000192519 32 1 0.000016725 0.000072201 0.000044348 33 6 -0.000123375 -0.000129820 0.000071445 34 6 0.000133388 0.000346094 0.000175114 35 1 -0.000486110 -0.000072751 -0.000271504 36 1 0.000382067 -0.000013727 -0.000226277 37 1 -0.000017457 -0.000233130 0.000333398 38 6 -0.000011010 -0.000097680 -0.000101303 39 1 -0.000030545 -0.000076109 0.000082021 40 7 0.000048044 -0.000568821 -0.000707337 41 1 -0.000205764 0.000192558 0.000109385 42 1 0.000013700 0.000215588 0.000124491 43 6 0.000027730 0.000191997 0.000075323 44 1 -0.000018249 -0.000246183 -0.000125807 45 1 0.000016741 0.000065911 -0.000042258 46 6 -0.000105660 0.000053791 0.000085463 47 6 -0.000080682 -0.000443603 -0.000330821 48 1 -0.000573767 -0.000102602 0.000116480 49 1 0.000108041 0.000526052 -0.000454139 50 1 0.000529511 0.000021859 0.000616366 51 6 -0.000181291 -0.000134390 0.000105538 52 1 -0.000021879 0.000054737 0.000038644 53 6 0.000097588 0.000055187 0.000123438 54 1 0.000032275 0.000153282 -0.000057964 55 1 0.000039995 -0.000256535 -0.000200712 56 17 0.000096376 0.000047394 0.000024934 57 1 -0.000239146 -0.000049672 -0.000126703 58 1 -0.000178461 0.000071041 0.001090618 59 1 0.000363879 0.000544242 -0.000260338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090618 RMS 0.000232496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt393 Step number 1 out of a maximum of 20 Point Number: 393 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15320 NET REACTION COORDINATE UP TO THIS POINT = 61.79352 # OF POINTS ALONG THE PATH = 393 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848637 0.675463 0.586786 2 6 0 -2.876460 -0.619346 0.149471 3 6 0 -3.520085 -1.056965 -1.061985 4 6 0 -3.404567 -0.201406 -2.243086 5 6 0 -4.280035 1.062824 -1.899363 6 6 0 -3.839747 1.664493 -0.580981 7 1 0 -1.939381 -0.108840 -0.102630 8 1 0 -2.376663 0.139612 -2.387301 9 1 0 -3.777109 -0.678862 -3.150463 10 1 0 -4.150559 1.763157 -2.728222 11 1 0 -5.335963 0.780050 -1.884643 12 1 0 -2.833357 2.088118 -0.686766 13 6 0 -3.184061 1.307626 1.808010 14 1 0 -2.154958 1.611809 1.602217 15 1 0 -3.756250 2.203591 2.069779 16 1 0 -3.191456 0.646372 2.676012 17 6 0 -5.265238 0.234436 0.948762 18 1 0 -5.271677 -0.519326 1.739447 19 1 0 -5.806295 1.106194 1.324429 20 1 0 -5.834469 -0.158236 0.103720 21 6 0 -4.401762 -2.231408 -1.116047 22 1 0 -3.769677 -3.058411 -1.483389 23 1 0 -4.793518 -2.536185 -0.146280 24 1 0 -5.198503 -2.115272 -1.855002 25 6 0 -2.637331 -1.650973 1.261008 26 1 0 -3.385636 -1.557249 2.052449 27 1 0 -2.752424 -2.663063 0.862838 28 6 0 -1.231170 -1.528080 1.878540 29 1 0 -1.127185 -0.556288 2.368497 30 1 0 -1.159737 -2.283568 2.670699 31 6 0 0.746026 -0.706622 0.642411 32 1 0 0.572421 0.226241 1.182225 33 6 0 -0.097997 -1.721076 0.897458 34 6 0 0.013213 -3.093955 0.294827 35 1 0 -0.838346 -3.325928 -0.357481 36 1 0 0.917301 -3.224508 -0.298824 37 1 0 0.017557 -3.857524 1.080622 38 6 0 1.955139 -0.688260 -0.241299 39 1 0 1.853081 0.122681 -0.974224 40 7 0 -5.918634 4.162662 0.670107 41 1 0 -4.509473 2.493089 -0.304903 42 1 0 2.043442 -1.614191 -0.813826 43 6 0 3.243243 -0.440545 0.568719 44 1 0 3.113584 0.459828 1.177591 45 1 0 3.377847 -1.275786 1.268011 46 6 0 4.480429 -0.298628 -0.282101 47 6 0 4.895317 -1.527365 -1.041863 48 1 0 5.906220 -1.460430 -1.441283 49 1 0 4.858107 -2.405302 -0.389834 50 1 0 4.222059 -1.726476 -1.882172 51 6 0 5.134626 0.873356 -0.308553 52 1 0 4.761426 1.687255 0.309974 53 6 0 6.358518 1.195375 -1.088257 54 1 0 6.246499 2.133848 -1.632932 55 1 0 6.641797 0.415292 -1.792039 56 17 0 7.783309 1.445378 0.003823 57 1 0 -6.836179 4.153671 0.236257 58 1 0 -6.074587 4.304541 1.663791 59 1 0 -5.451306 4.999176 0.333722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3815240 0.0731686 0.0679254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7163265301 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000073 -0.000011 0.000022 Rot= 1.000000 -0.000036 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708891 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10695433D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73465688D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163524 0.000123670 -0.000047960 2 6 0.000196660 0.000060041 0.000234927 3 6 -0.000158826 -0.000378556 -0.000172340 4 6 -0.000139166 0.000044003 0.000060170 5 6 0.000154789 0.000200830 -0.000158902 6 6 0.000071040 0.000366274 0.000216535 7 1 -0.000124216 -0.000031792 -0.000005250 8 1 0.000240506 0.000113723 -0.000007925 9 1 -0.000064643 -0.000113252 -0.000165013 10 1 -0.000054184 -0.000117473 0.000095387 11 1 -0.000116539 -0.000015507 -0.000015564 12 1 -0.000319046 -0.000149890 -0.000023736 13 6 -0.000164903 0.000395601 -0.000032031 14 1 -0.000207974 -0.000047573 0.000018245 15 1 0.000276152 -0.000374774 -0.000103608 16 1 0.000015965 -0.000029273 0.000102987 17 6 0.000247778 -0.000025884 0.000149726 18 1 -0.000021656 -0.000097270 0.000110942 19 1 -0.000151920 0.000172474 0.000064911 20 1 -0.000131337 -0.000081760 -0.000262040 21 6 -0.000093788 0.000144126 -0.000165640 22 1 -0.000025030 0.000066895 0.000065317 23 1 0.000009913 -0.000008978 -0.000078131 24 1 0.000180628 -0.000041226 0.000215871 25 6 0.000048280 -0.000002838 -0.000077166 26 1 -0.000023960 0.000007130 0.000017532 27 1 -0.000006270 -0.000046531 0.000008814 28 6 -0.000021074 0.000019636 0.000011226 29 1 -0.000000194 -0.000024755 0.000003234 30 1 0.000002656 -0.000002718 -0.000014419 31 6 -0.000050908 0.000000051 0.000074312 32 1 0.000008532 0.000024992 -0.000002444 33 6 0.000008254 0.000028563 0.000018125 34 6 -0.000129719 -0.000208198 0.000006283 35 1 0.000125389 0.000026780 0.000109420 36 1 -0.000119677 0.000046275 0.000036607 37 1 0.000029518 0.000076207 -0.000130956 38 6 0.000034098 0.000020577 0.000061502 39 1 0.000028879 0.000064186 -0.000035503 40 7 -0.000028208 0.000421622 0.000581997 41 1 0.000152027 -0.000131979 -0.000078745 42 1 -0.000007245 -0.000116936 -0.000081992 43 6 -0.000029401 -0.000078784 -0.000082123 44 1 0.000023592 0.000173169 0.000098560 45 1 -0.000009869 -0.000059151 0.000029654 46 6 0.000083151 0.000036695 -0.000054641 47 6 0.000004486 0.000427579 0.000196741 48 1 0.000458657 0.000045989 -0.000183384 49 1 -0.000030164 -0.000366006 0.000373353 50 1 -0.000410652 -0.000074521 -0.000385539 51 6 0.000128119 0.000069699 -0.000056343 52 1 0.000007697 -0.000056158 -0.000040778 53 6 -0.000029168 -0.000139197 -0.000113235 54 1 -0.000023617 -0.000107238 0.000045293 55 1 -0.000030131 0.000230423 0.000169931 56 17 -0.000001253 -0.000038988 -0.000017852 57 1 0.000170802 0.000046437 0.000067721 58 1 0.000133337 -0.000073537 -0.000877164 59 1 -0.000279692 -0.000412902 0.000225105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877164 RMS 0.000167902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt394 Step number 1 out of a maximum of 20 Point Number: 394 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15151 NET REACTION COORDINATE UP TO THIS POINT = 61.94503 # OF POINTS ALONG THE PATH = 394 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849190 0.675750 0.587047 2 6 0 -2.876725 -0.619364 0.149812 3 6 0 -3.520197 -1.057602 -1.062670 4 6 0 -3.404223 -0.200735 -2.243279 5 6 0 -4.280794 1.063294 -1.899429 6 6 0 -3.841076 1.665227 -0.580330 7 1 0 -1.940390 -0.108557 -0.102780 8 1 0 -2.375534 0.141918 -2.385676 9 1 0 -3.775372 -0.678460 -3.151974 10 1 0 -4.151938 1.763074 -2.728147 11 1 0 -5.336915 0.780039 -1.885181 12 1 0 -2.835635 2.087781 -0.687384 13 6 0 -3.184977 1.307569 1.808244 14 1 0 -2.155985 1.609633 1.602241 15 1 0 -3.754422 2.203565 2.069198 16 1 0 -3.193026 0.646761 2.677046 17 6 0 -5.265954 0.233942 0.948604 18 1 0 -5.273563 -0.520691 1.739105 19 1 0 -5.808811 1.105821 1.323839 20 1 0 -5.834388 -0.158348 0.101490 21 6 0 -4.401810 -2.231146 -1.116716 22 1 0 -3.770203 -3.058210 -1.484271 23 1 0 -4.792868 -2.536628 -0.147135 24 1 0 -5.198828 -2.114878 -1.853960 25 6 0 -2.637445 -1.651148 1.260915 26 1 0 -3.386125 -1.557653 2.052164 27 1 0 -2.752370 -2.663443 0.862850 28 6 0 -1.231645 -1.528093 1.879260 29 1 0 -1.128191 -0.557000 2.370452 30 1 0 -1.160295 -2.284501 2.670450 31 6 0 0.746631 -0.705929 0.644301 32 1 0 0.573958 0.226789 1.185036 33 6 0 -0.098216 -1.720239 0.898350 34 6 0 0.011062 -3.093021 0.294243 35 1 0 -0.841473 -3.323560 -0.356598 36 1 0 0.913584 -3.222535 -0.301496 37 1 0 0.016889 -3.857552 1.078568 38 6 0 1.955376 -0.687031 -0.240590 39 1 0 1.853649 0.126020 -0.971507 40 7 0 -5.919734 4.162053 0.670526 41 1 0 -4.509876 2.493661 -0.304938 42 1 0 2.041014 -1.612145 -0.815546 43 6 0 3.245397 -0.442491 0.567806 44 1 0 3.118346 0.457683 1.178737 45 1 0 3.379898 -1.279363 1.265513 46 6 0 4.482302 -0.299641 -0.284404 47 6 0 4.897922 -1.529260 -1.041447 48 1 0 5.893683 -1.448748 -1.477849 49 1 0 4.900348 -2.398378 -0.374237 50 1 0 4.198194 -1.754984 -1.854747 51 6 0 5.135530 0.872831 -0.310710 52 1 0 4.760751 1.685706 0.307869 53 6 0 6.359176 1.197436 -1.088775 54 1 0 6.246201 2.137040 -1.630627 55 1 0 6.644443 0.420848 -1.794162 56 17 0 7.783323 1.445199 0.004488 57 1 0 -6.836526 4.153938 0.235933 58 1 0 -6.075644 4.305852 1.661628 59 1 0 -5.451693 4.996485 0.333741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3814916 0.0731484 0.0679094 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5436802002 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000030 -0.000007 -0.000019 Rot= 1.000000 -0.000021 -0.000008 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708925 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10590305D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73431012D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175858 -0.000158906 0.000073663 2 6 -0.000297449 -0.000051486 -0.000330906 3 6 0.000225188 0.000509617 0.000238165 4 6 0.000193899 0.000011541 -0.000103252 5 6 -0.000121925 -0.000213477 0.000221545 6 6 -0.000074447 -0.000503443 -0.000328679 7 1 0.000122277 0.000027567 0.000002845 8 1 -0.000379434 -0.000163930 0.000008991 9 1 0.000091738 0.000163004 0.000222559 10 1 0.000057072 0.000145934 -0.000123074 11 1 0.000077104 -0.000015156 0.000003492 12 1 0.000384541 0.000183301 0.000033477 13 6 0.000215984 -0.000558104 0.000048628 14 1 0.000237348 0.000095645 -0.000006066 15 1 -0.000344367 0.000433081 0.000120949 16 1 -0.000017422 0.000074343 -0.000121727 17 6 -0.000334791 0.000027202 -0.000177271 18 1 0.000043667 0.000133555 -0.000136409 19 1 0.000193886 -0.000235184 -0.000081127 20 1 0.000163612 0.000097864 0.000324191 21 6 0.000115431 -0.000188972 0.000165661 22 1 0.000026369 -0.000015185 -0.000037109 23 1 -0.000017512 0.000000022 0.000101634 24 1 -0.000211290 0.000025067 -0.000282714 25 6 -0.000054252 -0.000014986 0.000079787 26 1 0.000016668 -0.000000994 -0.000011413 27 1 0.000013995 0.000057444 0.000003871 28 6 0.000008099 -0.000015049 -0.000030295 29 1 0.000005761 0.000054821 0.000008312 30 1 -0.000000935 -0.000024380 0.000034863 31 6 -0.000002502 -0.000026287 0.000060157 32 1 -0.000017710 -0.000114171 -0.000028154 33 6 0.000059236 0.000000385 -0.000037347 34 6 0.000061226 0.000278109 -0.000026651 35 1 -0.000084615 -0.000023239 -0.000026080 36 1 0.000063326 -0.000038815 -0.000054289 37 1 0.000032294 -0.000032386 0.000071500 38 6 -0.000033975 -0.000051262 -0.000024697 39 1 -0.000016463 -0.000060948 0.000021487 40 7 0.000013320 -0.000474423 -0.000804301 41 1 -0.000213391 0.000164840 0.000106272 42 1 0.000009694 0.000117629 0.000070626 43 6 0.000053496 0.000111167 0.000110206 44 1 -0.000020534 -0.000230989 -0.000115981 45 1 0.000004640 0.000077452 -0.000050857 46 6 -0.000076394 -0.000076429 -0.000004875 47 6 -0.000014697 -0.000370858 -0.000132092 48 1 -0.000357377 0.000010228 0.000189596 49 1 0.000045693 0.000221288 -0.000254942 50 1 0.000315639 0.000076164 0.000239030 51 6 -0.000091166 -0.000055597 -0.000009050 52 1 -0.000008518 0.000070783 0.000045213 53 6 0.000058541 0.000207858 0.000130718 54 1 0.000021827 0.000123804 -0.000037967 55 1 0.000014056 -0.000275626 -0.000208839 56 17 0.000040833 0.000016443 0.000047555 57 1 -0.000113400 -0.000033389 -0.000056320 58 1 -0.000198259 0.000064915 0.001086219 59 1 0.000292224 0.000442599 -0.000228729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086219 RMS 0.000194594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt395 Step number 1 out of a maximum of 20 Point Number: 395 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15778 NET REACTION COORDINATE UP TO THIS POINT = 62.10281 # OF POINTS ALONG THE PATH = 395 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849844 0.675456 0.586632 2 6 0 -2.877091 -0.618738 0.149980 3 6 0 -3.519582 -1.056356 -1.062171 4 6 0 -3.403475 -0.200415 -2.243081 5 6 0 -4.279762 1.063280 -1.899722 6 6 0 -3.840676 1.664694 -0.580908 7 1 0 -1.940169 -0.107968 -0.101603 8 1 0 -2.375761 0.140983 -2.386636 9 1 0 -3.775082 -0.677810 -3.150876 10 1 0 -4.150045 1.763774 -2.728330 11 1 0 -5.335881 0.779605 -1.886268 12 1 0 -2.834533 2.088785 -0.686095 13 6 0 -3.186355 1.307772 1.808477 14 1 0 -2.156909 1.611576 1.603628 15 1 0 -3.758501 2.203831 2.069462 16 1 0 -3.194599 0.646811 2.676654 17 6 0 -5.266539 0.233631 0.947564 18 1 0 -5.273135 -0.520504 1.737837 19 1 0 -5.808400 1.104975 1.323367 20 1 0 -5.834999 -0.158954 0.101703 21 6 0 -4.400890 -2.231019 -1.117561 22 1 0 -3.768407 -3.057356 -1.485666 23 1 0 -4.792970 -2.536924 -0.148253 24 1 0 -5.197484 -2.114564 -1.856631 25 6 0 -2.638414 -1.649916 1.262166 26 1 0 -3.385930 -1.554189 2.054233 27 1 0 -2.755763 -2.662197 0.865333 28 6 0 -1.231575 -1.528981 1.879101 29 1 0 -1.127061 -0.558216 2.371246 30 1 0 -1.160501 -2.286301 2.669720 31 6 0 0.746722 -0.705695 0.645595 32 1 0 0.573729 0.225307 1.188422 33 6 0 -0.098422 -1.720032 0.897252 34 6 0 0.012564 -3.091528 0.292269 35 1 0 -0.857792 -3.337613 -0.327970 36 1 0 0.896218 -3.209001 -0.333114 37 1 0 0.057020 -3.853784 1.077513 38 6 0 1.955194 -0.685044 -0.239496 39 1 0 1.854101 0.130631 -0.967471 40 7 0 -5.920100 4.161641 0.671637 41 1 0 -4.510914 2.492880 -0.304918 42 1 0 2.039922 -1.607911 -0.817677 43 6 0 3.246179 -0.445138 0.568808 44 1 0 3.120133 0.451910 1.183445 45 1 0 3.380544 -1.284828 1.262806 46 6 0 4.482371 -0.300552 -0.284001 47 6 0 4.901191 -1.530320 -1.039171 48 1 0 5.892283 -1.442299 -1.482957 49 1 0 4.917073 -2.396613 -0.369037 50 1 0 4.198051 -1.764833 -1.846309 51 6 0 5.133580 0.873317 -0.311516 52 1 0 4.757658 1.686041 0.306957 53 6 0 6.357236 1.200004 -1.089574 54 1 0 6.244658 2.141840 -1.628040 55 1 0 6.640678 0.424637 -1.798291 56 17 0 7.782734 1.443684 0.003433 57 1 0 -6.835665 4.155277 0.233981 58 1 0 -6.080055 4.301795 1.664953 59 1 0 -5.450174 4.998005 0.338817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3815694 0.0731510 0.0679146 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5708279155 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000057 0.000065 0.000086 Rot= 1.000000 -0.000062 -0.000011 -0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709273 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10893322D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73543227D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103027 0.000138786 0.000014418 2 6 0.000200147 0.000007181 0.000248142 3 6 -0.000162245 -0.000393683 -0.000195969 4 6 -0.000191017 -0.000025782 0.000102833 5 6 -0.000108153 0.000058558 -0.000186230 6 6 -0.000008789 0.000390388 0.000236875 7 1 -0.000042162 0.000004177 -0.000000246 8 1 0.000338473 0.000144309 0.000006694 9 1 -0.000077582 -0.000124289 -0.000153189 10 1 -0.000044543 -0.000082027 0.000074665 11 1 0.000124393 0.000082881 0.000022792 12 1 -0.000254981 -0.000124754 -0.000014377 13 6 -0.000084541 0.000349050 -0.000094418 14 1 -0.000232194 -0.000041508 0.000014028 15 1 0.000228989 -0.000307302 -0.000088357 16 1 0.000006360 -0.000054195 0.000108891 17 6 0.000169296 0.000029361 0.000053268 18 1 -0.000022115 -0.000120406 0.000121154 19 1 -0.000108165 0.000119088 0.000027933 20 1 -0.000076599 -0.000035279 -0.000148287 21 6 -0.000103768 0.000131055 -0.000120700 22 1 -0.000016475 0.000054415 0.000066010 23 1 0.000027290 -0.000000092 -0.000091529 24 1 0.000187395 -0.000024087 0.000206166 25 6 0.000048514 0.000019629 -0.000038058 26 1 0.000030007 -0.000006077 -0.000026114 27 1 -0.000026926 -0.000043297 -0.000022375 28 6 -0.000002062 0.000009607 0.000050182 29 1 -0.000001518 -0.000086758 -0.000023894 30 1 0.000011746 0.000044527 -0.000062487 31 6 0.000089710 0.000022777 -0.000116400 32 1 0.000016332 0.000146319 0.000039389 33 6 -0.000118305 0.000009339 0.000098158 34 6 0.000007751 0.000021623 0.000018643 35 1 -0.000188766 -0.000055205 -0.000126642 36 1 0.000173752 0.000000676 -0.000101257 37 1 -0.000031008 -0.000118976 0.000169353 38 6 0.000020223 0.000068970 -0.000018008 39 1 -0.000002710 -0.000005899 0.000027196 40 7 0.000038573 0.000385344 0.000662912 41 1 0.000150806 -0.000124371 -0.000082936 42 1 -0.000004297 -0.000024717 -0.000002873 43 6 0.000003706 -0.000122901 -0.000076613 44 1 0.000006204 0.000134577 0.000053211 45 1 -0.000008413 -0.000027495 0.000029618 46 6 0.000065603 0.000073975 0.000015944 47 6 0.000009728 0.000023209 0.000033480 48 1 0.000063813 -0.000064977 -0.000038661 49 1 -0.000067326 0.000089800 -0.000078380 50 1 0.000057673 0.000006346 0.000065225 51 6 -0.000039646 -0.000022710 0.000033917 52 1 0.000003328 -0.000056505 -0.000026579 53 6 -0.000038904 -0.000130870 -0.000102892 54 1 -0.000002607 -0.000055417 0.000004535 55 1 0.000005598 0.000179713 0.000146162 56 17 -0.000080182 -0.000065747 -0.000049087 57 1 0.000017975 0.000009695 0.000009327 58 1 0.000150889 -0.000072037 -0.000895706 59 1 -0.000211305 -0.000338011 0.000221142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895706 RMS 0.000144360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt396 Step number 1 out of a maximum of 20 Point Number: 396 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15217 NET REACTION COORDINATE UP TO THIS POINT = 62.25498 # OF POINTS ALONG THE PATH = 396 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850026 0.676481 0.587071 2 6 0 -2.876287 -0.618113 0.150614 3 6 0 -3.518812 -1.056750 -1.062108 4 6 0 -3.402776 -0.199905 -2.242629 5 6 0 -4.280330 1.063539 -1.899555 6 6 0 -3.841850 1.665814 -0.580265 7 1 0 -1.940048 -0.106549 -0.101238 8 1 0 -2.374198 0.143297 -2.384387 9 1 0 -3.773120 -0.677971 -3.151305 10 1 0 -4.151143 1.763652 -2.728114 11 1 0 -5.335892 0.780026 -1.885642 12 1 0 -2.836359 2.089165 -0.686245 13 6 0 -3.186424 1.308490 1.808305 14 1 0 -2.157721 1.611788 1.602675 15 1 0 -3.757142 2.203971 2.069752 16 1 0 -3.194195 0.647098 2.676635 17 6 0 -5.266484 0.234004 0.948066 18 1 0 -5.273740 -0.520710 1.738436 19 1 0 -5.809665 1.105507 1.323248 20 1 0 -5.834489 -0.158487 0.101228 21 6 0 -4.399958 -2.230658 -1.117005 22 1 0 -3.768134 -3.057095 -1.485708 23 1 0 -4.790981 -2.537081 -0.147718 24 1 0 -5.197032 -2.113585 -1.854363 25 6 0 -2.637446 -1.649175 1.262423 26 1 0 -3.383814 -1.552152 2.055327 27 1 0 -2.757341 -2.661460 0.866048 28 6 0 -1.230083 -1.529681 1.878107 29 1 0 -1.124962 -0.560151 2.371915 30 1 0 -1.158134 -2.288180 2.667151 31 6 0 0.746016 -0.704212 0.641948 32 1 0 0.572342 0.227762 1.183800 33 6 0 -0.097933 -1.719516 0.895173 34 6 0 0.015083 -3.092610 0.293111 35 1 0 -0.869653 -3.353761 -0.302396 36 1 0 0.884147 -3.201347 -0.355703 37 1 0 0.090200 -3.850569 1.082172 38 6 0 1.955431 -0.683021 -0.241767 39 1 0 1.855877 0.134385 -0.967760 40 7 0 -5.922788 4.160173 0.672377 41 1 0 -4.511599 2.493782 -0.305291 42 1 0 2.040643 -1.604983 -0.821490 43 6 0 3.245520 -0.445718 0.568903 44 1 0 3.119820 0.451387 1.184230 45 1 0 3.377973 -1.286405 1.262191 46 6 0 4.482581 -0.301250 -0.282433 47 6 0 4.901512 -1.529970 -1.039405 48 1 0 5.903895 -1.452801 -1.458914 49 1 0 4.888804 -2.402219 -0.378457 50 1 0 4.214827 -1.746998 -1.864621 51 6 0 5.133259 0.872602 -0.309934 52 1 0 4.757288 1.685323 0.308241 53 6 0 6.356399 1.198357 -1.088896 54 1 0 6.243683 2.139402 -1.628663 55 1 0 6.640174 0.422801 -1.796420 56 17 0 7.781951 1.442792 0.003434 57 1 0 -6.837930 4.152583 0.233802 58 1 0 -6.082944 4.302528 1.663232 59 1 0 -5.452880 4.995170 0.338927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3817124 0.0731564 0.0679199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6130375076 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000031 0.000009 0.000000 Rot= 1.000000 -0.000042 -0.000009 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708858 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10995202D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73496412D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097710 -0.000131636 -0.000012462 2 6 -0.000239072 0.000013539 -0.000272019 3 6 0.000227917 0.000459908 0.000274040 4 6 0.000236556 0.000075131 -0.000078474 5 6 0.000209374 -0.000018690 0.000177749 6 6 0.000039310 -0.000357131 -0.000301107 7 1 0.000042156 -0.000019668 -0.000005471 8 1 -0.000375876 -0.000156680 -0.000009143 9 1 0.000074492 0.000126218 0.000135405 10 1 0.000025169 0.000068183 -0.000080056 11 1 -0.000216843 -0.000113741 -0.000031558 12 1 0.000223780 0.000132973 -0.000000581 13 6 0.000059475 -0.000362862 0.000179258 14 1 0.000234996 0.000074768 -0.000012403 15 1 -0.000210007 0.000251945 0.000070966 16 1 0.000021302 0.000105402 -0.000078236 17 6 -0.000242014 -0.000006027 0.000001657 18 1 0.000026202 0.000117852 -0.000099984 19 1 0.000133117 -0.000158850 -0.000039831 20 1 0.000059283 0.000021219 0.000119611 21 6 0.000058661 -0.000153607 0.000068346 22 1 0.000005658 0.000004769 -0.000020814 23 1 -0.000033614 -0.000007501 0.000083171 24 1 -0.000139831 -0.000016972 -0.000179110 25 6 -0.000064804 -0.000027879 0.000049919 26 1 -0.000014548 -0.000012300 0.000017025 27 1 0.000042592 0.000046623 0.000025897 28 6 -0.000005520 -0.000055826 -0.000074426 29 1 0.000009714 0.000111737 0.000027180 30 1 -0.000017386 -0.000071762 0.000071676 31 6 -0.000093955 0.000011492 0.000088437 32 1 -0.000010639 -0.000144008 -0.000054731 33 6 0.000100170 -0.000054918 -0.000137872 34 6 -0.000004535 -0.000424131 -0.000082725 35 1 0.000577352 0.000164314 0.000336904 36 1 -0.000415615 -0.000031695 0.000354353 37 1 -0.000057649 0.000421787 -0.000539074 38 6 0.000009098 -0.000031167 0.000003677 39 1 0.000028961 0.000024995 -0.000068310 40 7 -0.000057017 -0.000338164 -0.000738870 41 1 -0.000147499 0.000111461 0.000098959 42 1 0.000004098 0.000014915 -0.000001562 43 6 -0.000036292 0.000082904 0.000058871 44 1 -0.000001484 -0.000101546 -0.000053473 45 1 -0.000013339 0.000036796 -0.000012318 46 6 -0.000043206 -0.000053170 -0.000013940 47 6 0.000033168 0.000224927 0.000047733 48 1 0.000182564 0.000056814 -0.000065493 49 1 0.000012083 -0.000304230 0.000284100 50 1 -0.000252658 -0.000017518 -0.000269523 51 6 0.000054715 0.000028585 -0.000038976 52 1 0.000011106 0.000034008 0.000015487 53 6 -0.000023532 0.000149914 0.000101692 54 1 -0.000008905 -0.000009044 0.000019570 55 1 -0.000013937 -0.000145937 -0.000103468 56 17 0.000045645 0.000014945 0.000030418 57 1 0.000074639 0.000017515 0.000019239 58 1 -0.000181191 0.000034914 0.000898236 59 1 0.000155328 0.000286106 -0.000183565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898236 RMS 0.000177387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt397 Step number 1 out of a maximum of 20 Point Number: 397 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15595 NET REACTION COORDINATE UP TO THIS POINT = 62.41093 # OF POINTS ALONG THE PATH = 397 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850332 0.675806 0.587395 2 6 0 -2.876509 -0.617808 0.150590 3 6 0 -3.518661 -1.055442 -1.061739 4 6 0 -3.402467 -0.199147 -2.242459 5 6 0 -4.279623 1.064075 -1.899168 6 6 0 -3.841390 1.665511 -0.579922 7 1 0 -1.939963 -0.106470 -0.100963 8 1 0 -2.374720 0.142807 -2.385398 9 1 0 -3.773399 -0.676619 -3.150696 10 1 0 -4.150142 1.764615 -2.727643 11 1 0 -5.335797 0.779733 -1.886301 12 1 0 -2.835712 2.090250 -0.684982 13 6 0 -3.187419 1.308044 1.809791 14 1 0 -2.158172 1.612384 1.605017 15 1 0 -3.759784 2.203571 2.070842 16 1 0 -3.195046 0.647051 2.677945 17 6 0 -5.267091 0.232930 0.947755 18 1 0 -5.273665 -0.521680 1.737679 19 1 0 -5.809530 1.103878 1.323793 20 1 0 -5.835050 -0.159487 0.101175 21 6 0 -4.399569 -2.230378 -1.117429 22 1 0 -3.766991 -3.056390 -1.486012 23 1 0 -4.791252 -2.536846 -0.148192 24 1 0 -5.196403 -2.113862 -1.855899 25 6 0 -2.637149 -1.649517 1.262019 26 1 0 -3.384058 -1.554364 2.054687 27 1 0 -2.754566 -2.661602 0.864719 28 6 0 -1.229942 -1.528458 1.877983 29 1 0 -1.125062 -0.557426 2.369490 30 1 0 -1.158376 -2.285365 2.668913 31 6 0 0.745690 -0.704861 0.640105 32 1 0 0.571048 0.227916 1.179642 33 6 0 -0.097269 -1.720240 0.895726 34 6 0 0.015993 -3.093708 0.295141 35 1 0 -0.854693 -3.343757 -0.321999 36 1 0 0.898234 -3.210985 -0.331639 37 1 0 0.063884 -3.853012 1.082177 38 6 0 1.955485 -0.685074 -0.243242 39 1 0 1.855789 0.129220 -0.972989 40 7 0 -5.923725 4.159883 0.672771 41 1 0 -4.512217 2.493089 -0.304034 42 1 0 2.042800 -1.609048 -0.819449 43 6 0 3.243965 -0.442704 0.568127 44 1 0 3.116188 0.456379 1.179717 45 1 0 3.376389 -1.280446 1.264934 46 6 0 4.481842 -0.300259 -0.282076 47 6 0 4.898787 -1.529044 -1.040787 48 1 0 5.912961 -1.463796 -1.434917 49 1 0 4.855930 -2.407893 -0.388392 50 1 0 4.228408 -1.726204 -1.885424 51 6 0 5.134327 0.872641 -0.308981 52 1 0 4.759755 1.686057 0.309181 53 6 0 6.357454 1.196141 -1.088500 54 1 0 6.244737 2.135658 -1.630715 55 1 0 6.639996 0.417956 -1.794264 56 17 0 7.783134 1.443058 0.003147 57 1 0 -6.839756 4.152366 0.236366 58 1 0 -6.082601 4.299849 1.666108 59 1 0 -5.455505 4.996735 0.339355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3817406 0.0731504 0.0679165 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6154766437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000073 -0.000018 -0.000010 Rot= 1.000000 -0.000050 -0.000001 0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709167 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11031542D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73466625D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071931 0.000083755 0.000094326 2 6 0.000110947 0.000007884 0.000171907 3 6 -0.000143543 -0.000334415 -0.000222216 4 6 -0.000190979 -0.000049173 0.000046332 5 6 -0.000244897 -0.000050924 -0.000115105 6 6 -0.000086781 0.000222713 0.000182045 7 1 -0.000018319 0.000025077 0.000012458 8 1 0.000258669 0.000118139 0.000010881 9 1 -0.000046794 -0.000069190 -0.000058245 10 1 -0.000017104 -0.000024433 0.000042830 11 1 0.000260854 0.000112665 0.000038766 12 1 -0.000138360 -0.000089863 0.000014162 13 6 0.000001893 0.000199077 -0.000215792 14 1 -0.000194331 -0.000021116 0.000007806 15 1 0.000115762 -0.000153040 -0.000041068 16 1 -0.000028257 -0.000090990 0.000083761 17 6 0.000186021 0.000025319 -0.000059359 18 1 -0.000002078 -0.000089819 0.000077570 19 1 -0.000092383 0.000090145 0.000012336 20 1 -0.000006722 0.000016262 -0.000014096 21 6 -0.000015589 0.000119890 -0.000037144 22 1 -0.000007019 0.000051176 0.000047372 23 1 0.000019224 0.000000757 -0.000057133 24 1 0.000094150 -0.000006985 0.000085513 25 6 0.000058778 0.000034422 -0.000011479 26 1 0.000001893 0.000005931 -0.000018837 27 1 -0.000024010 -0.000045215 -0.000018807 28 6 0.000011080 0.000024466 0.000025153 29 1 -0.000010402 -0.000070486 -0.000013464 30 1 0.000014839 0.000050589 -0.000044319 31 6 -0.000004492 -0.000065064 -0.000051490 32 1 0.000001119 0.000045622 0.000027233 33 6 0.000001649 0.000051400 0.000043574 34 6 0.000070760 0.000464739 0.000077291 35 1 -0.000485935 -0.000126642 -0.000343169 36 1 0.000383811 -0.000004574 -0.000248909 37 1 0.000005216 -0.000360352 0.000487208 38 6 -0.000013339 0.000017301 -0.000030469 39 1 -0.000029610 -0.000029726 0.000046272 40 7 0.000048720 0.000258152 0.000610514 41 1 0.000098898 -0.000076004 -0.000057184 42 1 -0.000004183 -0.000021503 0.000003179 43 6 0.000002976 -0.000017431 -0.000013178 44 1 -0.000001174 0.000034598 0.000019572 45 1 0.000017154 -0.000002495 -0.000006129 46 6 -0.000007934 -0.000003092 0.000014217 47 6 -0.000041272 -0.000150585 -0.000040391 48 1 -0.000185985 0.000005710 0.000037698 49 1 0.000047020 0.000196292 -0.000168424 50 1 0.000118410 -0.000004931 0.000182671 51 6 -0.000020258 -0.000010073 0.000052247 52 1 -0.000010468 0.000000081 -0.000001009 53 6 0.000062344 -0.000144422 -0.000049710 54 1 0.000022961 0.000048779 -0.000033895 55 1 0.000018527 0.000078345 0.000052690 56 17 0.000018868 -0.000005610 -0.000024362 57 1 -0.000069825 -0.000009736 -0.000038744 58 1 0.000135487 -0.000055555 -0.000742353 59 1 -0.000117917 -0.000205842 0.000168897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742353 RMS 0.000140827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt398 Step number 1 out of a maximum of 20 Point Number: 398 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15290 NET REACTION COORDINATE UP TO THIS POINT = 62.56383 # OF POINTS ALONG THE PATH = 398 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849700 0.675721 0.587310 2 6 0 -2.876170 -0.618184 0.149546 3 6 0 -3.518693 -1.056229 -1.063382 4 6 0 -3.403179 -0.198699 -2.243317 5 6 0 -4.280973 1.064166 -1.898905 6 6 0 -3.842220 1.665726 -0.579484 7 1 0 -1.939935 -0.106271 -0.101943 8 1 0 -2.374891 0.144981 -2.385300 9 1 0 -3.773814 -0.676111 -3.152035 10 1 0 -4.152311 1.765064 -2.726982 11 1 0 -5.336264 0.780324 -1.884539 12 1 0 -2.836714 2.089463 -0.685292 13 6 0 -3.186215 1.307434 1.808511 14 1 0 -2.157793 1.611968 1.602863 15 1 0 -3.757892 2.202380 2.070867 16 1 0 -3.193463 0.645189 2.676298 17 6 0 -5.265708 0.232915 0.948611 18 1 0 -5.272499 -0.521844 1.738897 19 1 0 -5.809050 1.104205 1.324008 20 1 0 -5.833916 -0.159586 0.102179 21 6 0 -4.399377 -2.230436 -1.118460 22 1 0 -3.766848 -3.056780 -1.486182 23 1 0 -4.790864 -2.536583 -0.149191 24 1 0 -5.196023 -2.114178 -1.856718 25 6 0 -2.636685 -1.650121 1.260506 26 1 0 -3.385162 -1.556596 2.051902 27 1 0 -2.751867 -2.662347 0.862313 28 6 0 -1.230722 -1.526920 1.878223 29 1 0 -1.127211 -0.555499 2.368716 30 1 0 -1.158835 -2.282577 2.670012 31 6 0 0.746214 -0.704652 0.642255 32 1 0 0.572541 0.228254 1.182131 33 6 0 -0.097582 -1.719267 0.897119 34 6 0 0.014102 -3.092647 0.295374 35 1 0 -0.841028 -3.328795 -0.351573 36 1 0 0.915232 -3.221311 -0.303664 37 1 0 0.025633 -3.855118 1.083178 38 6 0 1.955249 -0.686203 -0.241757 39 1 0 1.853578 0.125876 -0.973481 40 7 0 -5.925398 4.158249 0.675316 41 1 0 -4.512087 2.493425 -0.303594 42 1 0 2.042118 -1.611769 -0.815543 43 6 0 3.244170 -0.440715 0.567900 44 1 0 3.115998 0.459546 1.177797 45 1 0 3.378285 -1.276866 1.266278 46 6 0 4.481388 -0.299216 -0.283325 47 6 0 4.896252 -1.529002 -1.040941 48 1 0 5.900901 -1.456539 -1.455302 49 1 0 4.875178 -2.402869 -0.382229 50 1 0 4.212178 -1.739311 -1.870142 51 6 0 5.135594 0.872802 -0.310665 52 1 0 4.761811 1.687017 0.307029 53 6 0 6.360017 1.194757 -1.089420 54 1 0 6.248828 2.133797 -1.633306 55 1 0 6.644112 0.415885 -1.793403 56 17 0 7.784179 1.442908 0.003749 57 1 0 -6.841760 4.148932 0.239043 58 1 0 -6.083166 4.299867 1.666685 59 1 0 -5.458086 4.994552 0.340970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3818312 0.0731379 0.0679114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6771244611 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000051 -0.000022 -0.000011 Rot= 1.000000 -0.000034 -0.000007 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709275 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10676652D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73397092D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065310 -0.000070720 -0.000123880 2 6 -0.000154267 -0.000003914 -0.000235634 3 6 0.000204047 0.000428828 0.000299138 4 6 0.000219566 0.000096326 -0.000046920 5 6 0.000288542 0.000087425 0.000144255 6 6 0.000113016 -0.000254236 -0.000222195 7 1 0.000012156 -0.000043015 -0.000023520 8 1 -0.000317223 -0.000142635 -0.000006857 9 1 0.000047579 0.000082746 0.000048122 10 1 0.000004650 0.000019008 -0.000059004 11 1 -0.000324731 -0.000137030 -0.000054445 12 1 0.000136545 0.000100000 -0.000020769 13 6 0.000019275 -0.000236374 0.000330022 14 1 0.000182328 0.000045641 0.000007386 15 1 -0.000105931 0.000106768 0.000029891 16 1 0.000051444 0.000165538 -0.000098606 17 6 -0.000309306 -0.000005991 0.000100951 18 1 0.000014961 0.000108210 -0.000079513 19 1 0.000131747 -0.000151723 -0.000026147 20 1 -0.000003058 -0.000032702 0.000003128 21 6 -0.000044524 -0.000153397 -0.000018260 22 1 0.000005194 -0.000005310 -0.000010267 23 1 -0.000018068 -0.000003456 0.000042134 24 1 -0.000044261 -0.000025557 -0.000065859 25 6 -0.000066644 -0.000068155 -0.000001963 26 1 0.000014680 -0.000010777 0.000004664 27 1 0.000024594 0.000056354 0.000023175 28 6 -0.000025416 -0.000017486 -0.000027094 29 1 0.000010493 0.000072738 0.000013395 30 1 -0.000018956 -0.000068868 0.000039952 31 6 0.000052661 0.000065316 0.000026546 32 1 0.000007435 -0.000030399 -0.000021889 33 6 -0.000040502 -0.000100095 -0.000012432 34 6 -0.000147416 -0.000488592 0.000079036 35 1 0.000379718 0.000128345 0.000323288 36 1 -0.000272146 0.000040245 0.000156617 37 1 0.000024403 0.000353263 -0.000499046 38 6 0.000021282 -0.000061869 0.000034307 39 1 0.000038448 0.000039284 -0.000045568 40 7 -0.000067706 -0.000226436 -0.000815351 41 1 -0.000119313 0.000069772 0.000056503 42 1 0.000001603 0.000040509 0.000001577 43 6 -0.000010207 0.000053129 -0.000021956 44 1 0.000012308 -0.000004421 0.000000224 45 1 -0.000024393 -0.000012418 0.000020601 46 6 0.000047291 0.000058934 -0.000035097 47 6 -0.000041133 0.000269997 0.000097918 48 1 0.000319561 0.000018899 -0.000138570 49 1 -0.000003760 -0.000257634 0.000245933 50 1 -0.000211189 -0.000045531 -0.000235257 51 6 0.000032792 -0.000008693 -0.000057033 52 1 0.000014697 -0.000030793 -0.000015951 53 6 -0.000050646 0.000132321 0.000024398 54 1 -0.000029425 -0.000101340 0.000063517 55 1 -0.000027071 -0.000054750 -0.000048052 56 17 0.000045498 -0.000004191 0.000040138 57 1 0.000168255 0.000023439 0.000076189 58 1 -0.000192711 0.000034971 0.000875837 59 1 0.000088542 0.000160503 -0.000141708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875837 RMS 0.000162598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt399 Step number 1 out of a maximum of 20 Point Number: 399 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15778 NET REACTION COORDINATE UP TO THIS POINT = 62.72161 # OF POINTS ALONG THE PATH = 399 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.851658 0.675475 0.587587 2 6 0 -2.876622 -0.617424 0.150116 3 6 0 -3.518298 -1.054642 -1.062503 4 6 0 -3.402431 -0.197620 -2.242759 5 6 0 -4.280284 1.065026 -1.898887 6 6 0 -3.842526 1.665808 -0.579160 7 1 0 -1.940393 -0.105454 -0.101003 8 1 0 -2.374855 0.144884 -2.385393 9 1 0 -3.772984 -0.674756 -3.151433 10 1 0 -4.150962 1.765961 -2.727023 11 1 0 -5.336502 0.780086 -1.886614 12 1 0 -2.837022 2.090842 -0.683847 13 6 0 -3.189622 1.307252 1.811059 14 1 0 -2.160232 1.611534 1.607047 15 1 0 -3.762013 2.202580 2.071871 16 1 0 -3.197629 0.646228 2.679017 17 6 0 -5.268681 0.231396 0.946806 18 1 0 -5.275197 -0.523680 1.736230 19 1 0 -5.811604 1.101763 1.323273 20 1 0 -5.835971 -0.160936 0.099543 21 6 0 -4.398483 -2.230190 -1.119116 22 1 0 -3.765249 -3.055792 -1.487525 23 1 0 -4.790346 -2.537181 -0.150173 24 1 0 -5.194956 -2.113893 -1.857757 25 6 0 -2.637102 -1.649828 1.260820 26 1 0 -3.385457 -1.556860 2.052317 27 1 0 -2.751944 -2.661678 0.862145 28 6 0 -1.231125 -1.526888 1.879094 29 1 0 -1.127697 -0.555462 2.370071 30 1 0 -1.160109 -2.283305 2.670510 31 6 0 0.747439 -0.704386 0.644390 32 1 0 0.574580 0.227979 1.185479 33 6 0 -0.097455 -1.718831 0.898219 34 6 0 0.012457 -3.091172 0.293878 35 1 0 -0.846502 -3.326288 -0.346129 36 1 0 0.908487 -3.216398 -0.312365 37 1 0 0.031512 -3.855107 1.077863 38 6 0 1.955916 -0.685074 -0.240813 39 1 0 1.854729 0.129179 -0.970405 40 7 0 -5.926593 4.157537 0.674619 41 1 0 -4.513868 2.492967 -0.303349 42 1 0 2.040643 -1.609045 -0.817243 43 6 0 3.246678 -0.443217 0.567152 44 1 0 3.120782 0.456013 1.179239 45 1 0 3.380338 -1.281019 1.263814 46 6 0 4.483380 -0.300514 -0.285430 47 6 0 4.900564 -1.530626 -1.040705 48 1 0 5.891891 -1.445054 -1.486172 49 1 0 4.915235 -2.396795 -0.369891 50 1 0 4.195799 -1.764833 -1.847038 51 6 0 5.135697 0.872406 -0.312404 52 1 0 4.760418 1.685160 0.306032 53 6 0 6.359494 1.197779 -1.090048 54 1 0 6.247161 2.138717 -1.629593 55 1 0 6.643283 0.421879 -1.797546 56 17 0 7.784355 1.441888 0.003444 57 1 0 -6.841833 4.150546 0.236854 58 1 0 -6.087237 4.296030 1.668120 59 1 0 -5.457671 4.994601 0.343067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3818646 0.0731130 0.0678936 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4757005189 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000044 0.000030 0.000006 Rot= 1.000000 -0.000067 -0.000010 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709256 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10787305D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73572298D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035847 0.000021276 0.000190157 2 6 0.000047683 -0.000005965 0.000209508 3 6 -0.000200015 -0.000383301 -0.000312951 4 6 -0.000230846 -0.000076668 0.000014194 5 6 -0.000326368 -0.000144953 -0.000128449 6 6 -0.000182061 0.000213133 0.000141966 7 1 0.000025031 0.000071546 0.000034129 8 1 0.000275125 0.000135169 0.000010296 9 1 -0.000031226 -0.000051874 -0.000002094 10 1 -0.000006805 0.000002951 0.000047672 11 1 0.000383094 0.000150072 0.000061381 12 1 -0.000096699 -0.000063514 0.000030619 13 6 0.000026207 0.000109927 -0.000438654 14 1 -0.000184638 0.000003381 -0.000002755 15 1 0.000038051 -0.000045581 -0.000016936 16 1 -0.000063195 -0.000180828 0.000123796 17 6 0.000341396 0.000014682 -0.000159675 18 1 0.000005493 -0.000113997 0.000091046 19 1 -0.000128772 0.000129464 0.000004588 20 1 0.000047079 0.000074936 0.000067140 21 6 0.000097816 0.000142198 0.000030141 22 1 -0.000009735 0.000066981 0.000044543 23 1 0.000001380 -0.000009979 -0.000023049 24 1 0.000018436 0.000003022 0.000011417 25 6 0.000052634 0.000075849 0.000022223 26 1 -0.000028675 0.000011871 0.000005588 27 1 -0.000010850 -0.000055551 -0.000006682 28 6 0.000020441 0.000026897 0.000017938 29 1 -0.000006059 -0.000064075 -0.000010423 30 1 0.000021753 0.000043426 -0.000031521 31 6 -0.000106026 -0.000095740 0.000073807 32 1 -0.000006019 -0.000043071 -0.000010806 33 6 0.000124897 0.000138292 -0.000025225 34 6 0.000122367 0.000434327 -0.000166057 35 1 -0.000225760 -0.000111549 -0.000195258 36 1 0.000085834 -0.000022877 -0.000074431 37 1 0.000020166 -0.000248852 0.000364740 38 6 -0.000011891 0.000037327 -0.000009038 39 1 -0.000028252 -0.000029710 0.000026644 40 7 0.000055711 0.000173085 0.000897592 41 1 0.000110167 -0.000062381 -0.000014465 42 1 -0.000001009 -0.000029881 -0.000007026 43 6 0.000024498 -0.000018994 0.000074643 44 1 -0.000011580 -0.000079422 -0.000034228 45 1 0.000026473 0.000038223 -0.000047894 46 6 -0.000115377 -0.000128638 0.000030187 47 6 0.000122204 -0.000292282 -0.000170737 48 1 -0.000364242 -0.000015356 0.000209675 49 1 -0.000012031 0.000205240 -0.000210078 50 1 0.000236689 0.000073038 0.000213885 51 6 0.000011059 0.000051261 0.000007492 52 1 -0.000029137 0.000071524 0.000042948 53 6 0.000075475 -0.000084280 -0.000017216 54 1 0.000031200 0.000130281 -0.000068026 55 1 0.000022220 0.000009972 0.000003752 56 17 -0.000027103 -0.000020530 -0.000021212 57 1 -0.000163186 0.000000577 -0.000107477 58 1 0.000195668 -0.000060397 -0.000949593 59 1 -0.000094537 -0.000119685 0.000158247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949593 RMS 0.000161615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt400 Step number 1 out of a maximum of 20 Point Number: 400 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15433 NET REACTION COORDINATE UP TO THIS POINT = 62.87594 # OF POINTS ALONG THE PATH = 400 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.850908 0.676219 0.587156 2 6 0 -2.876438 -0.616859 0.149821 3 6 0 -3.518557 -1.054728 -1.063140 4 6 0 -3.403407 -0.196961 -2.242956 5 6 0 -4.282045 1.065261 -1.898830 6 6 0 -3.844263 1.666822 -0.579172 7 1 0 -1.940325 -0.104415 -0.101159 8 1 0 -2.375487 0.146951 -2.384872 9 1 0 -3.773569 -0.674362 -3.151747 10 1 0 -4.153517 1.766396 -2.726765 11 1 0 -5.337255 0.780541 -1.885110 12 1 0 -2.839268 2.092360 -0.684475 13 6 0 -3.187789 1.308252 1.808335 14 1 0 -2.159065 1.613090 1.603275 15 1 0 -3.760136 2.203158 2.070384 16 1 0 -3.194668 0.646219 2.676231 17 6 0 -5.266419 0.232604 0.948363 18 1 0 -5.272750 -0.522653 1.738083 19 1 0 -5.809753 1.103276 1.324447 20 1 0 -5.834376 -0.159408 0.101739 21 6 0 -4.398553 -2.229602 -1.118907 22 1 0 -3.765784 -3.055205 -1.487871 23 1 0 -4.789683 -2.536857 -0.149853 24 1 0 -5.195702 -2.113038 -1.856982 25 6 0 -2.636805 -1.648423 1.261214 26 1 0 -3.383823 -1.553258 2.053772 27 1 0 -2.754441 -2.660631 0.864006 28 6 0 -1.229744 -1.527503 1.877296 29 1 0 -1.125043 -0.557138 2.369857 30 1 0 -1.157942 -2.285072 2.667370 31 6 0 0.747707 -0.703820 0.642525 32 1 0 0.574703 0.227674 1.184772 33 6 0 -0.097142 -1.718244 0.894861 34 6 0 0.014141 -3.090466 0.291088 35 1 0 -0.858020 -3.339217 -0.325738 36 1 0 0.895955 -3.207545 -0.336900 37 1 0 0.062078 -3.851346 1.077905 38 6 0 1.956913 -0.683753 -0.241548 39 1 0 1.857166 0.131995 -0.969610 40 7 0 -5.932565 4.154998 0.679020 41 1 0 -4.515711 2.493068 -0.302093 42 1 0 2.042007 -1.606835 -0.819411 43 6 0 3.246745 -0.444485 0.568489 44 1 0 3.120433 0.453143 1.182294 45 1 0 3.379571 -1.283880 1.263143 46 6 0 4.483872 -0.301045 -0.282916 47 6 0 4.903698 -1.531793 -1.036146 48 1 0 5.898918 -1.448384 -1.470821 49 1 0 4.908974 -2.398877 -0.367520 50 1 0 4.207022 -1.761772 -1.849608 51 6 0 5.134550 0.873038 -0.312212 52 1 0 4.758108 1.686872 0.304522 53 6 0 6.358628 1.197932 -1.090407 54 1 0 6.247401 2.139652 -1.629489 55 1 0 6.641520 0.422073 -1.798486 56 17 0 7.784263 1.440079 0.002639 57 1 0 -6.847269 4.145845 0.239418 58 1 0 -6.094186 4.294561 1.670411 59 1 0 -5.464768 4.992586 0.347814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3821155 0.0731027 0.0678866 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5553880916 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000024 0.000047 0.000095 Rot= 1.000000 -0.000117 -0.000024 -0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709628 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10901018D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73472775D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088076 0.000030578 -0.000096795 2 6 -0.000037873 0.000019779 -0.000130192 3 6 0.000170113 0.000220405 0.000207262 4 6 0.000107927 0.000082166 -0.000002539 5 6 0.000198841 0.000099870 0.000087429 6 6 0.000100651 -0.000169739 -0.000114503 7 1 -0.000018732 -0.000037071 -0.000042138 8 1 -0.000141855 -0.000059183 -0.000009424 9 1 0.000014837 0.000026635 0.000005131 10 1 -0.000002331 0.000006805 -0.000046794 11 1 -0.000239697 -0.000097755 -0.000038776 12 1 0.000022678 0.000035985 -0.000011485 13 6 0.000123594 -0.000044712 0.000406896 14 1 0.000005838 0.000024352 -0.000021557 15 1 0.000002415 -0.000015707 0.000019549 16 1 0.000006014 0.000144056 -0.000071216 17 6 -0.000261713 -0.000094917 0.000121144 18 1 0.000009142 0.000068817 -0.000055523 19 1 0.000022886 -0.000024073 0.000020823 20 1 -0.000077304 -0.000074674 -0.000060545 21 6 -0.000161579 -0.000069829 -0.000139188 22 1 0.000012960 0.000008034 0.000000635 23 1 -0.000015955 -0.000002615 0.000039587 24 1 0.000078191 -0.000040825 0.000056741 25 6 -0.000013719 -0.000051158 -0.000037262 26 1 0.000014455 -0.000001108 -0.000004225 27 1 0.000000535 0.000018790 0.000001105 28 6 0.000011150 -0.000002233 -0.000035459 29 1 -0.000000521 0.000020431 0.000003831 30 1 0.000005825 -0.000027402 0.000026414 31 6 0.000072927 0.000054156 -0.000075768 32 1 0.000001131 0.000057973 0.000015218 33 6 -0.000094410 -0.000071657 0.000031482 34 6 -0.000061551 -0.000027550 0.000213924 35 1 -0.000116651 -0.000001093 -0.000093465 36 1 0.000187935 -0.000007760 -0.000104572 37 1 -0.000001891 -0.000015146 -0.000001622 38 6 -0.000054120 0.000012282 -0.000042934 39 1 -0.000004977 -0.000021671 0.000020251 40 7 0.000037085 -0.000030695 -0.000605012 41 1 -0.000029873 0.000033402 -0.000054428 42 1 -0.000009501 -0.000000252 -0.000012157 43 6 0.000043410 -0.000051650 -0.000037634 44 1 0.000009335 0.000106753 0.000059542 45 1 -0.000005857 -0.000014057 0.000024531 46 6 0.000118776 0.000067678 -0.000038556 47 6 -0.000071236 0.000166233 0.000166044 48 1 0.000252832 0.000009667 -0.000088883 49 1 -0.000021515 -0.000088773 0.000082918 50 1 -0.000148886 -0.000031037 -0.000153559 51 6 -0.000004435 -0.000036040 0.000001561 52 1 0.000022350 -0.000068059 -0.000042392 53 6 -0.000055414 0.000006769 -0.000020583 54 1 -0.000014798 -0.000091823 0.000038845 55 1 -0.000018339 0.000059750 0.000046946 56 17 -0.000023746 -0.000023898 -0.000007765 57 1 0.000105748 0.000012119 0.000059257 58 1 -0.000138296 0.000014293 0.000577094 59 1 -0.000000882 -0.000013617 -0.000037212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605012 RMS 0.000104960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt401 Step number 1 out of a maximum of 20 Point Number: 401 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14398 NET REACTION COORDINATE UP TO THIS POINT = 63.01992 # OF POINTS ALONG THE PATH = 401 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.851999 0.676538 0.588275 2 6 0 -2.876305 -0.615908 0.150327 3 6 0 -3.517766 -1.053053 -1.062415 4 6 0 -3.402339 -0.195496 -2.242409 5 6 0 -4.281036 1.066347 -1.898222 6 6 0 -3.843784 1.666721 -0.578260 7 1 0 -1.940585 -0.103383 -0.100965 8 1 0 -2.374962 0.147734 -2.384719 9 1 0 -3.772384 -0.672685 -3.151202 10 1 0 -4.152048 1.767717 -2.726073 11 1 0 -5.337128 0.780467 -1.886503 12 1 0 -2.838807 2.092551 -0.682827 13 6 0 -3.190072 1.308493 1.812053 14 1 0 -2.161153 1.613384 1.607666 15 1 0 -3.762861 2.203279 2.073284 16 1 0 -3.197623 0.647181 2.679794 17 6 0 -5.269044 0.231259 0.947316 18 1 0 -5.274827 -0.523975 1.736488 19 1 0 -5.812886 1.101289 1.323874 20 1 0 -5.835857 -0.161482 0.099733 21 6 0 -4.397693 -2.228784 -1.119799 22 1 0 -3.764257 -3.053716 -1.489486 23 1 0 -4.789011 -2.536860 -0.150957 24 1 0 -5.194475 -2.111855 -1.857613 25 6 0 -2.636441 -1.648380 1.260835 26 1 0 -3.382985 -1.553363 2.053827 27 1 0 -2.754520 -2.660211 0.863096 28 6 0 -1.229263 -1.527552 1.876686 29 1 0 -1.124510 -0.556856 2.368865 30 1 0 -1.157402 -2.284882 2.667189 31 6 0 0.747011 -0.703405 0.639761 32 1 0 0.572698 0.229437 1.179852 33 6 0 -0.096680 -1.718658 0.894370 34 6 0 0.016728 -3.092365 0.294025 35 1 0 -0.862198 -3.349316 -0.310906 36 1 0 0.891948 -3.205379 -0.345371 37 1 0 0.080046 -3.850220 1.083048 38 6 0 1.956994 -0.683500 -0.243280 39 1 0 1.857596 0.131691 -0.971881 40 7 0 -5.933971 4.153647 0.677947 41 1 0 -4.515621 2.493423 -0.302999 42 1 0 2.043554 -1.606998 -0.820476 43 6 0 3.246073 -0.442638 0.568089 44 1 0 3.119684 0.457161 1.179824 45 1 0 3.377543 -1.280557 1.265119 46 6 0 4.484251 -0.301198 -0.282381 47 6 0 4.902342 -1.531363 -1.037707 48 1 0 5.913094 -1.463121 -1.440775 49 1 0 4.869585 -2.406639 -0.380082 50 1 0 4.225969 -1.737427 -1.875394 51 6 0 5.135761 0.872052 -0.311320 52 1 0 4.760027 1.686069 0.305078 53 6 0 6.359237 1.195161 -1.090248 54 1 0 6.247328 2.134954 -1.631949 55 1 0 6.642077 0.417700 -1.796173 56 17 0 7.784457 1.440205 0.002178 57 1 0 -6.848374 4.144287 0.238446 58 1 0 -6.097426 4.290678 1.671609 59 1 0 -5.466481 4.992168 0.348252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3821752 0.0730949 0.0678827 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4360677017 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000045 -0.000038 -0.000008 Rot= 1.000000 -0.000046 -0.000003 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708998 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11134258D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73508084D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164880 -0.000080523 0.000312734 2 6 -0.000037265 -0.000006657 0.000219543 3 6 -0.000246770 -0.000336886 -0.000354600 4 6 -0.000169573 -0.000118015 0.000057988 5 6 -0.000398188 -0.000247438 -0.000190354 6 6 -0.000189691 0.000313465 0.000065461 7 1 0.000102190 0.000091613 0.000049542 8 1 0.000277536 0.000128564 -0.000000330 9 1 -0.000040333 -0.000057582 -0.000035986 10 1 -0.000005590 0.000001721 0.000069121 11 1 0.000445248 0.000195137 0.000091836 12 1 0.000023354 -0.000017357 0.000001427 13 6 -0.000119757 -0.000053237 -0.000577937 14 1 -0.000051170 0.000029570 -0.000000166 15 1 -0.000019199 0.000022571 -0.000016145 16 1 -0.000036332 -0.000185723 0.000115753 17 6 0.000396805 0.000153125 -0.000210271 18 1 -0.000017043 -0.000145239 0.000130349 19 1 -0.000040552 0.000017920 -0.000045097 20 1 0.000098711 0.000116203 0.000146727 21 6 0.000258359 0.000107421 0.000197721 22 1 -0.000040506 0.000077106 0.000048002 23 1 0.000009270 -0.000012903 -0.000042269 24 1 -0.000096468 0.000016201 -0.000123840 25 6 0.000000356 0.000081876 0.000058332 26 1 -0.000019629 -0.000008048 -0.000006013 27 1 0.000005546 -0.000025750 -0.000004198 28 6 0.000022385 0.000012391 0.000051409 29 1 -0.000010743 -0.000050080 -0.000018587 30 1 -0.000004490 0.000040313 -0.000040368 31 6 -0.000131080 -0.000047518 0.000063101 32 1 -0.000000500 -0.000127241 -0.000043187 33 6 0.000148168 0.000075391 -0.000084196 34 6 0.000084180 -0.000119629 -0.000236737 35 1 0.000280861 0.000070260 0.000155063 36 1 -0.000299752 0.000018776 0.000250920 37 1 -0.000025982 0.000091513 -0.000131019 38 6 0.000055276 -0.000005868 0.000016402 39 1 -0.000003347 0.000008710 -0.000025426 40 7 -0.000057955 0.000107035 0.001282373 41 1 0.000044144 -0.000010136 0.000096528 42 1 0.000020556 0.000026490 0.000033226 43 6 -0.000019082 0.000146194 0.000110353 44 1 -0.000019627 -0.000251741 -0.000155654 45 1 0.000021369 0.000086343 -0.000087519 46 6 -0.000181551 -0.000094508 0.000104032 47 6 0.000107173 -0.000222753 -0.000169021 48 1 -0.000376103 0.000032813 0.000122924 49 1 0.000054488 0.000128102 -0.000115185 50 1 0.000143770 0.000027519 0.000155259 51 6 -0.000000564 0.000003055 0.000002650 52 1 -0.000016795 0.000091589 0.000058263 53 6 0.000065011 -0.000022041 0.000040197 54 1 0.000018553 0.000117170 -0.000046983 55 1 0.000012989 -0.000113025 -0.000085408 56 17 0.000090101 0.000037645 0.000027263 57 1 -0.000129847 0.000040598 -0.000144951 58 1 0.000296486 -0.000085779 -0.001289307 59 1 -0.000112523 -0.000068723 0.000146255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289307 RMS 0.000194853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt402 Step number 1 out of a maximum of 20 Point Number: 402 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15915 NET REACTION COORDINATE UP TO THIS POINT = 63.17906 # OF POINTS ALONG THE PATH = 402 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852100 0.675628 0.587985 2 6 0 -2.876540 -0.616239 0.149588 3 6 0 -3.517903 -1.053759 -1.063828 4 6 0 -3.402616 -0.195347 -2.243032 5 6 0 -4.282083 1.066100 -1.898074 6 6 0 -3.845011 1.667146 -0.577951 7 1 0 -1.940521 -0.103171 -0.100811 8 1 0 -2.374904 0.149235 -2.384478 9 1 0 -3.772267 -0.672214 -3.152386 10 1 0 -4.153778 1.767882 -2.725531 11 1 0 -5.337270 0.780752 -1.884822 12 1 0 -2.839976 2.093290 -0.682507 13 6 0 -3.189869 1.307187 1.810269 14 1 0 -2.161436 1.613546 1.605436 15 1 0 -3.763305 2.201223 2.073054 16 1 0 -3.196029 0.644552 2.677415 17 6 0 -5.267664 0.230766 0.948274 18 1 0 -5.273692 -0.524462 1.737914 19 1 0 -5.811606 1.100961 1.324358 20 1 0 -5.835064 -0.161828 0.101515 21 6 0 -4.397270 -2.229327 -1.120678 22 1 0 -3.763842 -3.054418 -1.489552 23 1 0 -4.788883 -2.537128 -0.151917 24 1 0 -5.194013 -2.113082 -1.859358 25 6 0 -2.636353 -1.648817 1.259918 26 1 0 -3.384088 -1.555703 2.052025 27 1 0 -2.751882 -2.660678 0.861336 28 6 0 -1.229919 -1.526243 1.877043 29 1 0 -1.125984 -0.554887 2.367756 30 1 0 -1.158414 -2.282348 2.668573 31 6 0 0.746587 -0.703633 0.640019 32 1 0 0.571902 0.229520 1.178873 33 6 0 -0.096614 -1.718672 0.895908 34 6 0 0.016524 -3.092290 0.295554 35 1 0 -0.845666 -3.335435 -0.337074 36 1 0 0.908623 -3.214415 -0.316487 37 1 0 0.046310 -3.853068 1.082589 38 6 0 1.956371 -0.684651 -0.243191 39 1 0 1.855536 0.127780 -0.974801 40 7 0 -5.934751 4.153012 0.681087 41 1 0 -4.517022 2.493183 -0.300842 42 1 0 2.044495 -1.609742 -0.817326 43 6 0 3.244568 -0.439183 0.567606 44 1 0 3.116107 0.461354 1.176681 45 1 0 3.377462 -1.274931 1.266669 46 6 0 4.482594 -0.299117 -0.282569 47 6 0 4.897310 -1.529228 -1.040242 48 1 0 5.910075 -1.464487 -1.437422 49 1 0 4.856454 -2.406894 -0.386578 50 1 0 4.224731 -1.727799 -1.882531 51 6 0 5.137545 0.872440 -0.310271 52 1 0 4.764373 1.687337 0.306903 53 6 0 6.361862 1.192607 -1.089788 54 1 0 6.250960 2.131264 -1.634117 55 1 0 6.643877 0.412487 -1.793761 56 17 0 7.787432 1.440014 0.002115 57 1 0 -6.850132 4.144350 0.243098 58 1 0 -6.094459 4.291254 1.672986 59 1 0 -5.468231 4.991342 0.349921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3822386 0.0730785 0.0678731 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5049101282 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000089 0.000013 -0.000023 Rot= 1.000000 -0.000090 -0.000013 0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709582 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10912836D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73389369D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160205 0.000106649 -0.000122965 2 6 0.000003120 -0.000008076 -0.000064799 3 6 0.000090108 0.000087443 0.000136417 4 6 0.000057115 0.000064497 -0.000069990 5 6 0.000128679 0.000128832 0.000065644 6 6 0.000043839 -0.000100082 0.000024163 7 1 -0.000078225 -0.000037648 -0.000027313 8 1 -0.000115219 -0.000047742 0.000005200 9 1 0.000018763 0.000040524 0.000046283 10 1 -0.000006052 -0.000003172 -0.000037907 11 1 -0.000152019 -0.000075452 -0.000032250 12 1 -0.000091822 -0.000041840 0.000009603 13 6 0.000112900 0.000055440 0.000132161 14 1 -0.000059787 0.000000483 0.000005802 15 1 0.000013653 -0.000033526 0.000005002 16 1 -0.000001998 0.000030493 0.000030342 17 6 -0.000137947 -0.000063330 0.000063182 18 1 0.000021616 0.000027307 -0.000015924 19 1 -0.000020877 0.000010768 0.000015838 20 1 -0.000052300 -0.000034978 -0.000065122 21 6 -0.000153708 0.000027115 -0.000126749 22 1 0.000036828 -0.000000354 0.000009554 23 1 0.000001180 0.000005825 -0.000000886 24 1 0.000112807 -0.000022907 0.000102122 25 6 0.000015588 -0.000010430 -0.000006779 26 1 -0.000005809 -0.000000914 -0.000005470 27 1 -0.000003310 -0.000028019 -0.000002661 28 6 -0.000002810 -0.000028639 -0.000022126 29 1 -0.000000490 0.000026441 0.000017411 30 1 0.000004145 -0.000004188 0.000015744 31 6 -0.000012069 -0.000039398 -0.000000139 32 1 0.000000191 0.000053752 0.000027083 33 6 -0.000007669 0.000041370 0.000025379 34 6 -0.000014666 0.000257264 0.000048306 35 1 -0.000225330 -0.000070376 -0.000147966 36 1 0.000255443 -0.000053584 -0.000216867 37 1 -0.000017586 -0.000187066 0.000256588 38 6 0.000001061 0.000034915 0.000000243 39 1 0.000000539 -0.000003899 0.000017836 40 7 0.000103069 0.000024318 -0.000614953 41 1 0.000034324 -0.000060348 -0.000071377 42 1 -0.000012119 -0.000058232 -0.000025046 43 6 -0.000021521 -0.000064219 -0.000047914 44 1 0.000021039 0.000110332 0.000059792 45 1 -0.000007197 -0.000025763 0.000024922 46 6 0.000051479 0.000037007 -0.000034968 47 6 -0.000033435 -0.000016924 -0.000047646 48 1 -0.000045414 -0.000010571 -0.000007187 49 1 0.000028575 0.000062962 -0.000036163 50 1 0.000037804 -0.000011842 0.000087249 51 6 0.000047146 0.000011780 0.000007285 52 1 0.000010826 -0.000036299 -0.000025960 53 6 0.000009901 -0.000105427 -0.000038876 54 1 0.000010043 -0.000026272 0.000008056 55 1 -0.000007231 0.000132193 0.000097984 56 17 -0.000043778 -0.000029451 -0.000040822 57 1 0.000005395 -0.000038808 0.000058001 58 1 -0.000153425 0.000022304 0.000559107 59 1 0.000046435 -0.000020239 -0.000005475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614953 RMS 0.000094773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt403 Step number 1 out of a maximum of 20 Point Number: 403 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14584 NET REACTION COORDINATE UP TO THIS POINT = 63.32490 # OF POINTS ALONG THE PATH = 403 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852136 0.675608 0.588173 2 6 0 -2.876482 -0.616403 0.149370 3 6 0 -3.517600 -1.052952 -1.063783 4 6 0 -3.402531 -0.194453 -2.243109 5 6 0 -4.281953 1.066808 -1.897831 6 6 0 -3.844742 1.666470 -0.577537 7 1 0 -1.941035 -0.103311 -0.101443 8 1 0 -2.375369 0.149451 -2.385231 9 1 0 -3.772572 -0.671036 -3.152098 10 1 0 -4.153441 1.768687 -2.725285 11 1 0 -5.337798 0.780221 -1.886015 12 1 0 -2.839928 2.091912 -0.682263 13 6 0 -3.190723 1.307062 1.811862 14 1 0 -2.162236 1.613266 1.607775 15 1 0 -3.764291 2.200983 2.074285 16 1 0 -3.197653 0.644405 2.678945 17 6 0 -5.268726 0.229842 0.947110 18 1 0 -5.274424 -0.525270 1.736575 19 1 0 -5.813406 1.099726 1.323194 20 1 0 -5.835171 -0.163237 0.099397 21 6 0 -4.396845 -2.228781 -1.121438 22 1 0 -3.762599 -3.053703 -1.489971 23 1 0 -4.788551 -2.536692 -0.152812 24 1 0 -5.193025 -2.112650 -1.859810 25 6 0 -2.636047 -1.649634 1.259071 26 1 0 -3.385075 -1.558363 2.050219 27 1 0 -2.749117 -2.661527 0.859529 28 6 0 -1.230494 -1.524822 1.877519 29 1 0 -1.127776 -0.552488 2.366882 30 1 0 -1.158783 -2.279578 2.670375 31 6 0 0.747451 -0.703228 0.642223 32 1 0 0.573820 0.230129 1.181488 33 6 0 -0.096628 -1.717669 0.897174 34 6 0 0.014470 -3.091309 0.295497 35 1 0 -0.834686 -3.321714 -0.361925 36 1 0 0.922158 -3.224649 -0.293879 37 1 0 0.012279 -3.854776 1.082808 38 6 0 1.956536 -0.685588 -0.241958 39 1 0 1.854862 0.125463 -0.975015 40 7 0 -5.935353 4.151817 0.681598 41 1 0 -4.516134 2.492813 -0.301310 42 1 0 2.042892 -1.612157 -0.814483 43 6 0 3.245716 -0.438845 0.566873 44 1 0 3.118502 0.463320 1.174879 45 1 0 3.379221 -1.273565 1.267405 46 6 0 4.483242 -0.299271 -0.284836 47 6 0 4.897111 -1.530226 -1.040883 48 1 0 5.897078 -1.455094 -1.466692 49 1 0 4.887494 -2.400812 -0.377051 50 1 0 4.205090 -1.748682 -1.861464 51 6 0 5.138586 0.872019 -0.312357 52 1 0 4.765279 1.686465 0.305097 53 6 0 6.363117 1.193293 -1.090622 54 1 0 6.252310 2.132452 -1.633883 55 1 0 6.646926 0.414979 -1.794924 56 17 0 7.787330 1.439896 0.002624 57 1 0 -6.850473 4.141073 0.243310 58 1 0 -6.097642 4.287813 1.675573 59 1 0 -5.469014 4.991085 0.351979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3822916 0.0730684 0.0678695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4744567282 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000055 -0.000047 -0.000007 Rot= 1.000000 -0.000032 -0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708926 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10663239D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73485607D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235936 -0.000142416 0.000233258 2 6 -0.000013599 0.000002971 0.000183408 3 6 -0.000188067 -0.000182027 -0.000301329 4 6 -0.000209909 -0.000073006 0.000125157 5 6 -0.000389315 -0.000296401 -0.000174628 6 6 -0.000097706 0.000109060 -0.000072015 7 1 0.000175314 0.000098587 0.000029470 8 1 0.000280937 0.000128436 -0.000004234 9 1 -0.000047242 -0.000080866 -0.000101018 10 1 -0.000011937 0.000015602 0.000058689 11 1 0.000410834 0.000195760 0.000072043 12 1 0.000184845 0.000105404 -0.000010128 13 6 -0.000078844 -0.000146884 -0.000220045 14 1 0.000014636 0.000031648 -0.000008877 15 1 -0.000034927 0.000023486 -0.000015428 16 1 -0.000012230 -0.000026740 0.000002556 17 6 0.000160289 0.000100040 -0.000147431 18 1 -0.000026711 -0.000087660 0.000062729 19 1 0.000027928 -0.000044836 -0.000052420 20 1 0.000096184 0.000093899 0.000175428 21 6 0.000277045 -0.000046450 0.000149171 22 1 -0.000068672 0.000097398 0.000045430 23 1 -0.000016232 -0.000031491 0.000031101 24 1 -0.000159572 0.000010954 -0.000188312 25 6 -0.000016281 0.000009940 0.000016547 26 1 0.000015949 0.000000416 -0.000004879 27 1 0.000003312 0.000039713 0.000001176 28 6 -0.000000752 0.000080183 0.000046515 29 1 -0.000011275 -0.000065498 -0.000030948 30 1 0.000005691 -0.000005137 -0.000031749 31 6 0.000065352 0.000091549 0.000016106 32 1 0.000006061 -0.000087582 -0.000035493 33 6 -0.000036414 -0.000093252 0.000004906 34 6 0.000003378 -0.000628889 -0.000147042 35 1 0.000540839 0.000139698 0.000444149 36 1 -0.000668250 0.000101342 0.000438859 37 1 0.000082318 0.000491131 -0.000665781 38 6 -0.000011686 -0.000086761 -0.000020762 39 1 -0.000002702 -0.000025188 0.000007728 40 7 -0.000105855 0.000082025 0.001254616 41 1 -0.000083481 0.000117177 0.000103230 42 1 0.000023694 0.000136225 0.000052090 43 6 0.000079235 0.000144678 0.000118404 44 1 -0.000022441 -0.000243486 -0.000125791 45 1 0.000017418 0.000082359 -0.000076962 46 6 -0.000067349 -0.000051831 0.000031686 47 6 0.000034069 0.000100880 0.000103474 48 1 0.000124462 0.000047871 -0.000024997 49 1 0.000006801 -0.000148077 0.000120956 50 1 -0.000139943 -0.000024009 -0.000184234 51 6 -0.000060692 -0.000031475 -0.000023618 52 1 -0.000017726 0.000045196 0.000030449 53 6 0.000025930 0.000153084 0.000063434 54 1 -0.000009070 0.000056487 -0.000014824 55 1 -0.000000760 -0.000202779 -0.000154857 56 17 0.000080273 0.000012112 0.000074509 57 1 0.000012109 0.000104385 -0.000115114 58 1 0.000291956 -0.000077672 -0.001278323 59 1 -0.000201281 -0.000119285 0.000133966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278323 RMS 0.000208127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt404 Step number 1 out of a maximum of 20 Point Number: 404 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16070 NET REACTION COORDINATE UP TO THIS POINT = 63.48560 # OF POINTS ALONG THE PATH = 404 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853415 0.675350 0.588107 2 6 0 -2.876445 -0.615634 0.149742 3 6 0 -3.516891 -1.053268 -1.064399 4 6 0 -3.401719 -0.194161 -2.243132 5 6 0 -4.282054 1.066587 -1.898144 6 6 0 -3.845933 1.667384 -0.577482 7 1 0 -1.940530 -0.101654 -0.099755 8 1 0 -2.373913 0.151539 -2.383635 9 1 0 -3.770377 -0.671118 -3.153048 10 1 0 -4.153749 1.768919 -2.725152 11 1 0 -5.336888 0.781068 -1.885208 12 1 0 -2.841014 2.094666 -0.681034 13 6 0 -3.192394 1.306612 1.811514 14 1 0 -2.163907 1.612903 1.607497 15 1 0 -3.766197 2.200586 2.073841 16 1 0 -3.199552 0.643798 2.678476 17 6 0 -5.269177 0.229325 0.947051 18 1 0 -5.275424 -0.526686 1.735895 19 1 0 -5.813786 1.099010 1.323554 20 1 0 -5.835995 -0.162625 0.099704 21 6 0 -4.395585 -2.229449 -1.122290 22 1 0 -3.761614 -3.054013 -1.491225 23 1 0 -4.787773 -2.537897 -0.153800 24 1 0 -5.192010 -2.113226 -1.861459 25 6 0 -2.636531 -1.648517 1.259859 26 1 0 -3.385055 -1.556153 2.051306 27 1 0 -2.751111 -2.660246 0.860723 28 6 0 -1.230724 -1.525525 1.878387 29 1 0 -1.127661 -0.554527 2.369829 30 1 0 -1.159478 -2.282198 2.669409 31 6 0 0.748025 -0.702752 0.644397 32 1 0 0.575107 0.229320 1.185768 33 6 0 -0.096960 -1.717123 0.897776 34 6 0 0.013468 -3.089211 0.293289 35 1 0 -0.845940 -3.325589 -0.345332 36 1 0 0.908364 -3.213140 -0.313714 37 1 0 0.034977 -3.853018 1.076991 38 6 0 1.956386 -0.683110 -0.240761 39 1 0 1.854883 0.131745 -0.969326 40 7 0 -5.936347 4.151476 0.682082 41 1 0 -4.519001 2.492957 -0.300776 42 1 0 2.040885 -1.606230 -0.818186 43 6 0 3.247619 -0.442351 0.567149 44 1 0 3.121953 0.455950 1.179960 45 1 0 3.381463 -1.280620 1.262830 46 6 0 4.484161 -0.300183 -0.285478 47 6 0 4.900981 -1.531161 -1.039525 48 1 0 5.889686 -1.443672 -1.490264 49 1 0 4.921817 -2.395471 -0.366398 50 1 0 4.192578 -1.769657 -1.841577 51 6 0 5.137327 0.872425 -0.313368 52 1 0 4.762601 1.686134 0.304434 53 6 0 6.361897 1.196030 -1.091293 54 1 0 6.251248 2.137306 -1.631145 55 1 0 6.644447 0.419224 -1.798735 56 17 0 7.787351 1.438423 0.002005 57 1 0 -6.850631 4.145159 0.241671 58 1 0 -6.098134 4.288999 1.673252 59 1 0 -5.467997 4.989400 0.353064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3823207 0.0730578 0.0678632 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4018943288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000023 0.000095 0.000022 Rot= 1.000000 -0.000050 -0.000010 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709165 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10782696D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73459781D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146294 0.000100667 -0.000079399 2 6 -0.000038435 -0.000036545 -0.000165607 3 6 0.000096216 0.000135025 0.000255247 4 6 0.000242488 0.000062798 -0.000161246 5 6 0.000334700 0.000236390 0.000128713 6 6 0.000027681 0.000041948 0.000051216 7 1 -0.000153756 -0.000085952 -0.000016723 8 1 -0.000305773 -0.000135325 0.000003141 9 1 0.000057444 0.000107851 0.000133362 10 1 0.000000073 -0.000020978 -0.000039781 11 1 -0.000328558 -0.000155815 -0.000052369 12 1 -0.000225848 -0.000135396 0.000010601 13 6 -0.000037787 0.000033843 -0.000008406 14 1 0.000013005 0.000032163 0.000025776 15 1 0.000029674 -0.000047155 -0.000002073 16 1 0.000012075 0.000010785 0.000032036 17 6 -0.000060311 0.000046634 0.000076491 18 1 0.000034311 0.000025322 0.000007685 19 1 0.000009539 -0.000025306 0.000015301 20 1 -0.000051406 -0.000058266 -0.000123826 21 6 -0.000204454 0.000086462 -0.000070696 22 1 0.000058111 -0.000025749 0.000009891 23 1 0.000047416 0.000033840 -0.000087179 24 1 0.000155329 -0.000023615 0.000146918 25 6 0.000012818 0.000010426 0.000019445 26 1 -0.000005982 -0.000002860 -0.000003873 27 1 -0.000004226 -0.000038702 0.000001161 28 6 -0.000008941 -0.000072994 -0.000019294 29 1 0.000017372 0.000071656 0.000030230 30 1 -0.000009782 -0.000003104 0.000020385 31 6 -0.000095098 -0.000093952 0.000097291 32 1 -0.000009702 0.000023573 0.000013981 33 6 0.000109719 0.000134135 -0.000038211 34 6 -0.000080620 0.000522961 -0.000011597 35 1 -0.000319413 -0.000120571 -0.000253304 36 1 0.000437225 -0.000075284 -0.000347602 37 1 -0.000012077 -0.000355231 0.000502831 38 6 0.000073567 0.000078243 0.000113384 39 1 0.000020049 0.000075868 -0.000059386 40 7 0.000053098 -0.000076484 -0.001017026 41 1 0.000119827 -0.000153716 -0.000058904 42 1 -0.000014812 -0.000153867 -0.000056865 43 6 -0.000073058 -0.000114972 -0.000116434 44 1 0.000008542 0.000150200 0.000074827 45 1 -0.000022062 -0.000084251 0.000061621 46 6 0.000020446 0.000005392 -0.000046793 47 6 0.000081703 -0.000283420 -0.000214855 48 1 -0.000350693 -0.000059694 0.000181974 49 1 -0.000031922 0.000225149 -0.000220324 50 1 0.000319124 0.000092067 0.000275000 51 6 0.000067101 0.000045523 -0.000040144 52 1 0.000008278 -0.000017695 -0.000017367 53 6 -0.000029580 -0.000084300 -0.000084314 54 1 0.000003407 -0.000046983 0.000017883 55 1 -0.000011549 0.000176919 0.000130027 56 17 -0.000075013 -0.000050300 -0.000036572 57 1 0.000014834 -0.000087199 0.000099322 58 1 -0.000243709 0.000045106 0.000981725 59 1 0.000173102 0.000114735 -0.000067296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017026 RMS 0.000171204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt405 Step number 1 out of a maximum of 20 Point Number: 405 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15202 NET REACTION COORDINATE UP TO THIS POINT = 63.63762 # OF POINTS ALONG THE PATH = 405 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853225 0.675960 0.588056 2 6 0 -2.876580 -0.615576 0.150352 3 6 0 -3.516462 -1.052484 -1.063409 4 6 0 -3.400509 -0.193909 -2.242691 5 6 0 -4.281259 1.066736 -1.898288 6 6 0 -3.845839 1.666917 -0.577605 7 1 0 -1.941212 -0.101980 -0.099762 8 1 0 -2.373528 0.150460 -2.384076 9 1 0 -3.769489 -0.670681 -3.151896 10 1 0 -4.152509 1.768683 -2.725548 11 1 0 -5.336969 0.779354 -1.887445 12 1 0 -2.841246 2.092570 -0.681653 13 6 0 -3.192827 1.307877 1.811575 14 1 0 -2.164243 1.614788 1.608222 15 1 0 -3.767008 2.201417 2.073962 16 1 0 -3.200049 0.644980 2.678513 17 6 0 -5.269298 0.229554 0.946496 18 1 0 -5.275196 -0.526037 1.735727 19 1 0 -5.814695 1.099033 1.322726 20 1 0 -5.835209 -0.163434 0.098351 21 6 0 -4.395243 -2.228395 -1.122172 22 1 0 -3.760679 -3.052591 -1.491803 23 1 0 -4.786874 -2.537511 -0.154024 24 1 0 -5.191482 -2.111797 -1.860528 25 6 0 -2.636706 -1.647690 1.261202 26 1 0 -3.383695 -1.552792 2.053854 27 1 0 -2.754233 -2.659850 0.863868 28 6 0 -1.229643 -1.526141 1.877344 29 1 0 -1.125368 -0.555270 2.369479 30 1 0 -1.157677 -2.283238 2.668036 31 6 0 0.747608 -0.701765 0.642695 32 1 0 0.574174 0.229803 1.184829 33 6 0 -0.096800 -1.716546 0.894923 34 6 0 0.015828 -3.089431 0.292607 35 1 0 -0.862099 -3.345050 -0.314455 36 1 0 0.892080 -3.203476 -0.345548 37 1 0 0.076647 -3.848430 1.081780 38 6 0 1.956691 -0.681744 -0.241832 39 1 0 1.857493 0.134910 -0.969145 40 7 0 -5.936612 4.151026 0.683299 41 1 0 -4.517353 2.492918 -0.301573 42 1 0 2.040155 -1.604835 -0.820617 43 6 0 3.247509 -0.444617 0.567481 44 1 0 3.123044 0.453012 1.182359 45 1 0 3.379767 -1.284925 1.261363 46 6 0 4.484420 -0.301663 -0.284685 47 6 0 4.903851 -1.532402 -1.037870 48 1 0 5.896971 -1.446864 -1.476249 49 1 0 4.914100 -2.398319 -0.368082 50 1 0 4.204753 -1.765272 -1.848118 51 6 0 5.135705 0.872043 -0.313682 52 1 0 4.759500 1.685560 0.303392 53 6 0 6.359535 1.197569 -1.091371 54 1 0 6.248112 2.140062 -1.628615 55 1 0 6.642608 0.423649 -1.800701 56 17 0 7.785381 1.437662 0.001921 57 1 0 -6.849799 4.142652 0.240796 58 1 0 -6.102969 4.285527 1.676692 59 1 0 -5.467706 4.990535 0.357394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3823974 0.0730744 0.0678773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4801485476 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000091 -0.000008 0.000064 Rot= 1.000000 -0.000042 -0.000011 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709101 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10915652D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73553980D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165939 -0.000052108 0.000116804 2 6 0.000005822 0.000073543 0.000179836 3 6 -0.000060475 -0.000105725 -0.000258320 4 6 -0.000309106 -0.000051531 0.000214588 5 6 -0.000462184 -0.000298658 -0.000133604 6 6 -0.000008541 -0.000120574 -0.000134071 7 1 0.000159360 0.000085375 0.000023079 8 1 0.000350393 0.000156858 0.000018136 9 1 -0.000071303 -0.000112987 -0.000154731 10 1 -0.000010547 0.000039364 0.000010809 11 1 0.000449549 0.000197159 0.000061325 12 1 0.000298117 0.000167196 -0.000012147 13 6 0.000085171 -0.000095380 -0.000020044 14 1 -0.000073130 -0.000015967 0.000001121 15 1 -0.000039418 0.000023581 -0.000026451 16 1 0.000032397 0.000022438 0.000022378 17 6 -0.000085256 0.000003430 -0.000084884 18 1 -0.000006442 -0.000014290 -0.000010550 19 1 0.000060095 -0.000082187 -0.000073766 20 1 0.000080882 0.000090306 0.000192182 21 6 0.000220799 -0.000099910 0.000073912 22 1 -0.000070136 0.000096043 0.000043912 23 1 -0.000051274 -0.000046765 0.000086093 24 1 -0.000127401 0.000007169 -0.000159023 25 6 -0.000010593 -0.000014855 0.000013768 26 1 0.000026750 -0.000010024 -0.000019411 27 1 0.000006541 0.000033700 -0.000006856 28 6 0.000027615 0.000048151 0.000029641 29 1 -0.000020750 -0.000097903 -0.000048591 30 1 0.000012030 0.000011321 -0.000052579 31 6 0.000170489 0.000112631 -0.000170961 32 1 0.000016737 0.000010927 -0.000019883 33 6 -0.000159393 -0.000182047 0.000050607 34 6 0.000150993 -0.000531588 0.000019484 35 1 0.000268074 0.000115918 0.000220749 36 1 -0.000377428 0.000073473 0.000387431 37 1 -0.000042127 0.000376434 -0.000521252 38 6 -0.000063438 -0.000076523 -0.000150489 39 1 -0.000019985 -0.000098590 0.000073500 40 7 -0.000045547 0.000241021 0.001068958 41 1 -0.000203330 0.000185123 0.000099320 42 1 0.000030145 0.000234138 0.000099777 43 6 0.000053168 0.000050611 0.000084013 44 1 -0.000016644 -0.000116168 -0.000077073 45 1 0.000004935 0.000069128 -0.000028007 46 6 0.000012467 0.000015571 0.000043394 47 6 -0.000072567 0.000265862 0.000244616 48 1 0.000409364 -0.000008468 -0.000190618 49 1 -0.000039961 -0.000190401 0.000157415 50 1 -0.000240111 -0.000050385 -0.000247585 51 6 -0.000146882 -0.000071377 0.000079444 52 1 -0.000008611 0.000002272 0.000017955 53 6 0.000015466 0.000180356 0.000129089 54 1 0.000010079 0.000052782 -0.000028535 55 1 0.000027450 -0.000238468 -0.000160394 56 17 -0.000018794 -0.000010401 -0.000000502 57 1 0.000044798 0.000087937 -0.000063200 58 1 0.000249760 -0.000087355 -0.001178534 59 1 -0.000252135 -0.000249184 0.000168725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178534 RMS 0.000192541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt406 Step number 1 out of a maximum of 20 Point Number: 406 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15365 NET REACTION COORDINATE UP TO THIS POINT = 63.79128 # OF POINTS ALONG THE PATH = 406 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853748 0.676157 0.588373 2 6 0 -2.876017 -0.614373 0.150657 3 6 0 -3.515744 -1.052356 -1.063789 4 6 0 -3.400429 -0.193284 -2.242486 5 6 0 -4.281344 1.067191 -1.898161 6 6 0 -3.845955 1.668020 -0.577250 7 1 0 -1.940304 -0.100022 -0.098646 8 1 0 -2.372460 0.152856 -2.382180 9 1 0 -3.768311 -0.670513 -3.152703 10 1 0 -4.152754 1.769562 -2.725165 11 1 0 -5.335908 0.781631 -1.885593 12 1 0 -2.841030 2.095913 -0.680058 13 6 0 -3.193232 1.307531 1.812167 14 1 0 -2.165008 1.614455 1.608305 15 1 0 -3.767756 2.201104 2.074432 16 1 0 -3.199728 0.644763 2.679173 17 6 0 -5.269664 0.229436 0.946721 18 1 0 -5.275545 -0.526615 1.735463 19 1 0 -5.814661 1.098742 1.323198 20 1 0 -5.836145 -0.162661 0.099354 21 6 0 -4.393943 -2.228868 -1.122135 22 1 0 -3.759767 -3.052926 -1.491728 23 1 0 -4.786064 -2.538045 -0.153791 24 1 0 -5.190440 -2.112302 -1.861204 25 6 0 -2.635993 -1.647236 1.260735 26 1 0 -3.382740 -1.552978 2.053565 27 1 0 -2.753628 -2.658948 0.862514 28 6 0 -1.228911 -1.526261 1.876847 29 1 0 -1.124553 -0.555863 2.369178 30 1 0 -1.156962 -2.283708 2.666976 31 6 0 0.747057 -0.701989 0.639240 32 1 0 0.572489 0.230894 1.178933 33 6 0 -0.096247 -1.717376 0.894745 34 6 0 0.017498 -3.091018 0.294646 35 1 0 -0.860832 -3.347351 -0.310527 36 1 0 0.892853 -3.203511 -0.343279 37 1 0 0.080066 -3.848933 1.082744 38 6 0 1.956814 -0.681615 -0.243891 39 1 0 1.857273 0.134471 -0.971186 40 7 0 -5.939067 4.149634 0.684300 41 1 0 -4.519882 2.493218 -0.300673 42 1 0 2.043494 -1.603760 -0.822313 43 6 0 3.246054 -0.442267 0.567484 44 1 0 3.119631 0.456202 1.180041 45 1 0 3.377508 -1.280898 1.263255 46 6 0 4.483987 -0.300705 -0.282820 47 6 0 4.901652 -1.530853 -1.038554 48 1 0 5.910741 -1.461675 -1.445030 49 1 0 4.872409 -2.405565 -0.380511 50 1 0 4.223263 -1.738701 -1.873874 51 6 0 5.136083 0.872259 -0.311504 52 1 0 4.761119 1.686487 0.305321 53 6 0 6.360068 1.194368 -1.090809 54 1 0 6.249549 2.134836 -1.632181 55 1 0 6.641172 0.416039 -1.797368 56 17 0 7.786144 1.437215 0.001216 57 1 0 -6.852884 4.142583 0.243004 58 1 0 -6.101935 4.286326 1.675223 59 1 0 -5.471134 4.987950 0.356414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3824854 0.0730719 0.0678764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4876956238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000040 0.000029 -0.000009 Rot= 1.000000 -0.000049 -0.000004 0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709236 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11116506D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73436267D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116870 -0.000009915 -0.000004023 2 6 -0.000072098 -0.000082271 -0.000240852 3 6 0.000098162 0.000124947 0.000309712 4 6 0.000352791 0.000083913 -0.000241265 5 6 0.000529372 0.000301456 0.000142227 6 6 -0.000018204 0.000250849 0.000106979 7 1 -0.000140676 -0.000083457 -0.000011201 8 1 -0.000424750 -0.000175057 -0.000013580 9 1 0.000087283 0.000137587 0.000193292 10 1 -0.000001579 -0.000041348 -0.000005582 11 1 -0.000482293 -0.000217355 -0.000059943 12 1 -0.000340351 -0.000175990 -0.000002631 13 6 -0.000142667 0.000058633 -0.000047265 14 1 0.000072246 0.000062546 -0.000002185 15 1 0.000056429 -0.000061303 0.000010810 16 1 -0.000026120 -0.000009556 0.000010775 17 6 0.000113879 0.000076754 0.000110131 18 1 0.000019996 -0.000002450 0.000030252 19 1 -0.000025458 0.000038718 0.000042406 20 1 -0.000060166 -0.000083297 -0.000192257 21 6 -0.000248704 0.000098215 -0.000053493 22 1 0.000067765 -0.000041765 -0.000001701 23 1 0.000058432 0.000052804 -0.000126199 24 1 0.000155515 -0.000043538 0.000153249 25 6 0.000019965 0.000022908 0.000008821 26 1 -0.000027563 -0.000001226 0.000019983 27 1 0.000009731 -0.000019368 0.000004039 28 6 -0.000014591 -0.000067367 -0.000055773 29 1 0.000023269 0.000095365 0.000039205 30 1 -0.000016982 -0.000027367 0.000059142 31 6 -0.000222409 -0.000117065 0.000146143 32 1 -0.000013290 -0.000049272 -0.000000696 33 6 0.000197936 0.000158868 -0.000104956 34 6 -0.000105969 0.000227736 -0.000092982 35 1 0.000068492 -0.000025204 -0.000072049 36 1 0.000096365 -0.000062875 -0.000122245 37 1 -0.000003686 -0.000158109 0.000229631 38 6 0.000059571 0.000114461 0.000136169 39 1 0.000023210 0.000105144 -0.000102177 40 7 0.000008836 -0.000262052 -0.001070613 41 1 0.000228165 -0.000225208 -0.000098981 42 1 -0.000032118 -0.000271384 -0.000114444 43 6 -0.000071485 -0.000036802 -0.000060487 44 1 0.000010174 0.000098987 0.000062310 45 1 -0.000004410 -0.000044856 0.000024921 46 6 -0.000038555 -0.000066170 -0.000027087 47 6 0.000085292 -0.000079363 -0.000169284 48 1 -0.000241153 0.000064898 0.000105308 49 1 0.000029363 -0.000014648 0.000033578 50 1 0.000029929 0.000024124 0.000057370 51 6 0.000173282 0.000099526 -0.000060194 52 1 0.000008469 0.000018967 0.000000307 53 6 -0.000016438 -0.000165683 -0.000126338 54 1 -0.000002920 -0.000072881 0.000030265 55 1 -0.000023377 0.000225020 0.000160765 56 17 0.000029241 -0.000005919 -0.000012938 57 1 0.000004092 -0.000071910 0.000079008 58 1 -0.000268123 0.000053379 0.001137385 59 1 0.000252016 0.000276225 -0.000150762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137385 RMS 0.000177771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt407 Step number 1 out of a maximum of 20 Point Number: 407 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15231 NET REACTION COORDINATE UP TO THIS POINT = 63.94358 # OF POINTS ALONG THE PATH = 407 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853041 0.675709 0.588551 2 6 0 -2.875996 -0.615233 0.149759 3 6 0 -3.515951 -1.051667 -1.064069 4 6 0 -3.400442 -0.192399 -2.242869 5 6 0 -4.281839 1.067648 -1.897424 6 6 0 -3.846560 1.667663 -0.576556 7 1 0 -1.940651 -0.101206 -0.100030 8 1 0 -2.373755 0.152543 -2.384249 9 1 0 -3.769408 -0.668726 -3.152241 10 1 0 -4.153805 1.770028 -2.724309 11 1 0 -5.337489 0.779591 -1.886458 12 1 0 -2.842327 2.093844 -0.680894 13 6 0 -3.192644 1.307471 1.811931 14 1 0 -2.164322 1.615425 1.608365 15 1 0 -3.767266 2.200382 2.075102 16 1 0 -3.198920 0.644087 2.678583 17 6 0 -5.268559 0.228764 0.947342 18 1 0 -5.274265 -0.527079 1.736474 19 1 0 -5.814189 1.098036 1.323643 20 1 0 -5.834440 -0.164228 0.099097 21 6 0 -4.394239 -2.227972 -1.122914 22 1 0 -3.759228 -3.052049 -1.492147 23 1 0 -4.785787 -2.537029 -0.154785 24 1 0 -5.190498 -2.112006 -1.861431 25 6 0 -2.635514 -1.648177 1.259739 26 1 0 -3.383467 -1.555664 2.051809 27 1 0 -2.750339 -2.660053 0.860895 28 6 0 -1.229150 -1.524732 1.876709 29 1 0 -1.125408 -0.552534 2.366304 30 1 0 -1.157405 -2.279859 2.669339 31 6 0 0.746553 -0.702397 0.638676 32 1 0 0.571410 0.231274 1.176497 33 6 0 -0.095917 -1.717609 0.895375 34 6 0 0.017937 -3.092099 0.296810 35 1 0 -0.843263 -3.336821 -0.336437 36 1 0 0.910548 -3.215621 -0.314732 37 1 0 0.047226 -3.851629 1.085694 38 6 0 1.956709 -0.684643 -0.244395 39 1 0 1.856798 0.126707 -0.977705 40 7 0 -5.939767 4.149229 0.685503 41 1 0 -4.518261 2.493131 -0.299975 42 1 0 2.044368 -1.611505 -0.816914 43 6 0 3.244439 -0.438372 0.566782 44 1 0 3.116134 0.463304 1.174706 45 1 0 3.376824 -1.273270 1.267076 46 6 0 4.482767 -0.299493 -0.283190 47 6 0 4.896989 -1.530154 -1.040292 48 1 0 5.912283 -1.467762 -1.431480 49 1 0 4.849254 -2.408825 -0.387595 50 1 0 4.227885 -1.724696 -1.886792 51 6 0 5.138156 0.871882 -0.311659 52 1 0 4.765199 1.687375 0.304869 53 6 0 6.362541 1.191228 -1.090818 54 1 0 6.252156 2.129577 -1.635538 55 1 0 6.645131 0.411487 -1.794049 56 17 0 7.787364 1.438248 0.001803 57 1 0 -6.854348 4.139252 0.246088 58 1 0 -6.103120 4.283165 1.679478 59 1 0 -5.473967 4.990156 0.358212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3824977 0.0730664 0.0678735 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5448495159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000067 -0.000080 -0.000027 Rot= 1.000000 -0.000036 -0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709091 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10923093D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73409805D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051449 0.000068176 0.000042000 2 6 0.000047206 0.000120901 0.000216432 3 6 -0.000058399 -0.000102418 -0.000292508 4 6 -0.000396988 -0.000036418 0.000268058 5 6 -0.000571230 -0.000328427 -0.000105281 6 6 0.000032300 -0.000375380 -0.000180021 7 1 0.000087869 0.000059474 0.000010542 8 1 0.000407590 0.000174086 0.000020338 9 1 -0.000088085 -0.000122996 -0.000188540 10 1 -0.000002075 0.000071322 -0.000043762 11 1 0.000523466 0.000215043 0.000058154 12 1 0.000364066 0.000179689 0.000014288 13 6 0.000230344 -0.000139508 0.000081221 14 1 -0.000122553 -0.000039910 0.000007707 15 1 -0.000081148 0.000068731 -0.000014212 16 1 0.000033642 0.000047180 -0.000002027 17 6 -0.000230184 -0.000107391 -0.000120574 18 1 0.000009521 0.000041311 -0.000056634 19 1 0.000046218 -0.000079550 -0.000056177 20 1 0.000078889 0.000096210 0.000234103 21 6 0.000217461 -0.000083638 -0.000012441 22 1 -0.000076104 0.000116394 0.000050411 23 1 -0.000068179 -0.000062807 0.000127747 24 1 -0.000091425 0.000015822 -0.000134043 25 6 -0.000025538 -0.000010846 -0.000011781 26 1 0.000034365 -0.000003885 -0.000040129 27 1 -0.000013982 -0.000001081 -0.000005352 28 6 0.000022085 0.000062037 0.000050221 29 1 -0.000019955 -0.000104372 -0.000034362 30 1 0.000020084 0.000040793 -0.000074061 31 6 0.000204757 0.000055960 -0.000183500 32 1 0.000019219 0.000043454 0.000018269 33 6 -0.000173963 -0.000127310 0.000116911 34 6 0.000176014 0.000054234 0.000186679 35 1 -0.000316305 -0.000037752 -0.000110017 36 1 0.000141494 0.000019942 -0.000046086 37 1 -0.000021733 -0.000021537 0.000009535 38 6 -0.000087920 -0.000174715 -0.000172522 39 1 -0.000034444 -0.000134673 0.000137029 40 7 0.000073030 0.000400061 0.001033057 41 1 -0.000282565 0.000228978 0.000116744 42 1 0.000022880 0.000319457 0.000147957 43 6 0.000025717 0.000063013 0.000021459 44 1 -0.000000585 -0.000045741 -0.000033358 45 1 0.000001852 0.000014309 -0.000010039 46 6 0.000045083 0.000108699 0.000016183 47 6 -0.000176988 -0.000184241 0.000011266 48 1 -0.000079617 -0.000089429 -0.000041845 49 1 0.000072041 0.000316100 -0.000289051 50 1 0.000222815 -0.000021780 0.000274143 51 6 -0.000156136 -0.000095748 0.000085609 52 1 -0.000003285 -0.000050205 -0.000021778 53 6 0.000051155 0.000109302 0.000123027 54 1 0.000006653 0.000065172 -0.000016318 55 1 0.000025200 -0.000208237 -0.000168129 56 17 0.000061377 0.000024956 0.000020789 57 1 -0.000029351 0.000057423 -0.000088687 58 1 0.000246866 -0.000081691 -0.001177971 59 1 -0.000291073 -0.000386543 0.000231326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177971 RMS 0.000191705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt408 Step number 1 out of a maximum of 20 Point Number: 408 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15438 NET REACTION COORDINATE UP TO THIS POINT = 64.09796 # OF POINTS ALONG THE PATH = 408 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853346 0.675430 0.588465 2 6 0 -2.876056 -0.614712 0.149605 3 6 0 -3.515769 -1.051907 -1.065059 4 6 0 -3.400867 -0.192221 -2.243321 5 6 0 -4.281788 1.067818 -1.897782 6 6 0 -3.845912 1.667556 -0.576644 7 1 0 -1.940563 -0.100339 -0.099778 8 1 0 -2.373141 0.154119 -2.383337 9 1 0 -3.769099 -0.668754 -3.153710 10 1 0 -4.153597 1.770805 -2.724422 11 1 0 -5.336307 0.781851 -1.885108 12 1 0 -2.841010 2.095480 -0.679411 13 6 0 -3.193097 1.306385 1.812690 14 1 0 -2.165054 1.614142 1.608984 15 1 0 -3.768242 2.199529 2.075580 16 1 0 -3.199234 0.643046 2.679231 17 6 0 -5.269354 0.228330 0.946655 18 1 0 -5.274836 -0.527509 1.735487 19 1 0 -5.814624 1.097444 1.323172 20 1 0 -5.835658 -0.164088 0.099375 21 6 0 -4.393693 -2.228446 -1.123706 22 1 0 -3.758897 -3.052546 -1.492064 23 1 0 -4.786424 -2.537251 -0.155424 24 1 0 -5.189519 -2.112579 -1.863498 25 6 0 -2.635557 -1.648581 1.258684 26 1 0 -3.384860 -1.558203 2.049557 27 1 0 -2.748029 -2.660251 0.858418 28 6 0 -1.230192 -1.523675 1.877572 29 1 0 -1.127721 -0.551377 2.366658 30 1 0 -1.158599 -2.278255 2.670440 31 6 0 0.747533 -0.702654 0.641441 32 1 0 0.573552 0.230983 1.179873 33 6 0 -0.096177 -1.717146 0.897712 34 6 0 0.015490 -3.090724 0.296506 35 1 0 -0.831264 -3.319018 -0.364442 36 1 0 0.925377 -3.224755 -0.288491 37 1 0 0.008857 -3.854565 1.082480 38 6 0 1.956489 -0.685211 -0.242503 39 1 0 1.854223 0.125126 -0.975884 40 7 0 -5.940634 4.147967 0.686830 41 1 0 -4.519912 2.492530 -0.299305 42 1 0 2.044197 -1.611271 -0.814493 43 6 0 3.245225 -0.437278 0.566551 44 1 0 3.117229 0.465140 1.173255 45 1 0 3.378609 -1.271043 1.267979 46 6 0 4.482888 -0.298899 -0.284654 47 6 0 4.896234 -1.529897 -1.041113 48 1 0 5.900940 -1.459540 -1.455474 49 1 0 4.874293 -2.403055 -0.382207 50 1 0 4.212577 -1.740153 -1.870174 51 6 0 5.138887 0.871938 -0.312616 52 1 0 4.766271 1.686974 0.304419 53 6 0 6.363839 1.191301 -1.091394 54 1 0 6.254007 2.129972 -1.635905 55 1 0 6.646038 0.410935 -1.795038 56 17 0 7.788548 1.437934 0.001519 57 1 0 -6.855605 4.138937 0.247692 58 1 0 -6.101500 4.284189 1.678267 59 1 0 -5.474814 4.986911 0.357910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3825424 0.0730505 0.0678658 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.5148246663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000066 0.000026 -0.000018 Rot= 1.000000 -0.000034 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 1 forward-backward iterations SCF Done: E(RmPW1PW91) = -1298.96708974 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10705408D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73387070D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002464 -0.000111729 0.000039489 2 6 -0.000073776 -0.000140144 -0.000233741 3 6 0.000037030 0.000109410 0.000247405 4 6 0.000326221 0.000043807 -0.000242928 5 6 0.000484899 0.000278115 0.000103192 6 6 -0.000071610 0.000454914 0.000133532 7 1 -0.000017964 -0.000027014 0.000003496 8 1 -0.000344950 -0.000145288 -0.000005760 9 1 0.000079429 0.000103865 0.000179714 10 1 -0.000009667 -0.000065407 0.000041414 11 1 -0.000448154 -0.000178094 -0.000050266 12 1 -0.000341732 -0.000150103 -0.000022016 13 6 -0.000186660 0.000123588 -0.000088991 14 1 0.000048885 0.000053202 0.000003072 15 1 0.000100408 -0.000126138 -0.000015102 16 1 -0.000028802 -0.000022409 0.000017255 17 6 0.000197584 0.000127823 0.000133088 18 1 -0.000002008 -0.000049790 0.000061166 19 1 -0.000022448 0.000045145 0.000028210 20 1 -0.000070350 -0.000083912 -0.000211536 21 6 -0.000266125 0.000038833 0.000001947 22 1 0.000073309 -0.000069197 -0.000008451 23 1 0.000072646 0.000051941 -0.000152091 24 1 0.000126123 -0.000039005 0.000131411 25 6 0.000031182 -0.000035563 -0.000035862 26 1 -0.000011536 0.000007513 0.000037390 27 1 0.000003479 0.000029287 0.000006972 28 6 -0.000038728 -0.000009750 -0.000022046 29 1 0.000019724 0.000042714 0.000016458 30 1 -0.000016425 -0.000044938 0.000039655 31 6 -0.000098215 -0.000030230 0.000138461 32 1 0.000003562 -0.000004153 -0.000007582 33 6 0.000081606 0.000073810 -0.000024373 34 6 -0.000172022 -0.000389830 -0.000251672 35 1 0.000487842 0.000063143 0.000318541 36 1 -0.000468206 0.000052879 0.000211984 37 1 0.000067053 0.000246408 -0.000303550 38 6 0.000073366 0.000109500 0.000157577 39 1 0.000028872 0.000122609 -0.000093208 40 7 -0.000146281 -0.000392289 -0.000951921 41 1 0.000274719 -0.000223184 -0.000123484 42 1 -0.000019320 -0.000246550 -0.000128436 43 6 0.000010535 0.000013235 -0.000009104 44 1 0.000005880 -0.000007913 0.000020323 45 1 0.000008358 -0.000012480 -0.000006844 46 6 -0.000045435 -0.000051708 -0.000002013 47 6 0.000077571 0.000422835 0.000082774 48 1 0.000390276 0.000090485 -0.000138593 49 1 -0.000056058 -0.000460857 0.000461020 50 1 -0.000399570 -0.000067777 -0.000401135 51 6 0.000120528 0.000043281 -0.000071664 52 1 -0.000019414 0.000062477 0.000030178 53 6 0.000014201 -0.000109016 -0.000099821 54 1 -0.000004474 -0.000023222 0.000008723 55 1 -0.000013896 0.000151435 0.000105483 56 17 0.000005384 -0.000025974 -0.000003805 57 1 0.000122063 -0.000034132 0.000106854 58 1 -0.000237187 0.000056005 0.001027385 59 1 0.000260741 0.000359535 -0.000188172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027385 RMS 0.000196941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt409 Step number 1 out of a maximum of 20 Point Number: 409 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15603 NET REACTION COORDINATE UP TO THIS POINT = 64.25399 # OF POINTS ALONG THE PATH = 409 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.853910 0.675444 0.588434 2 6 0 -2.876120 -0.615136 0.149186 3 6 0 -3.516149 -1.051475 -1.064673 4 6 0 -3.401081 -0.191629 -2.243037 5 6 0 -4.282862 1.068143 -1.897335 6 6 0 -3.847731 1.668209 -0.576352 7 1 0 -1.940650 -0.100549 -0.099912 8 1 0 -2.374287 0.153916 -2.384022 9 1 0 -3.769768 -0.667937 -3.152643 10 1 0 -4.155088 1.770704 -2.724076 11 1 0 -5.338304 0.780115 -1.886171 12 1 0 -2.843618 2.094957 -0.680529 13 6 0 -3.193535 1.306765 1.811881 14 1 0 -2.165097 1.614192 1.608560 15 1 0 -3.767792 2.199892 2.074665 16 1 0 -3.200136 0.643514 2.678607 17 6 0 -5.269229 0.228090 0.947046 18 1 0 -5.274904 -0.528128 1.735801 19 1 0 -5.814813 1.097139 1.323669 20 1 0 -5.835054 -0.164529 0.098664 21 6 0 -4.394055 -2.228231 -1.123630 22 1 0 -3.758909 -3.052245 -1.492777 23 1 0 -4.785507 -2.537393 -0.155565 24 1 0 -5.190309 -2.112324 -1.862181 25 6 0 -2.635803 -1.648528 1.258755 26 1 0 -3.384668 -1.557229 2.050068 27 1 0 -2.749323 -2.660101 0.858913 28 6 0 -1.230327 -1.524542 1.877650 29 1 0 -1.127582 -0.552932 2.368195 30 1 0 -1.159135 -2.280486 2.669434 31 6 0 0.748260 -0.702352 0.643079 32 1 0 0.575209 0.230450 1.183357 33 6 0 -0.096381 -1.716704 0.897315 34 6 0 0.014135 -3.089797 0.294411 35 1 0 -0.839898 -3.323835 -0.352309 36 1 0 0.914098 -3.217458 -0.304650 37 1 0 0.025729 -3.853071 1.079473 38 6 0 1.957029 -0.683845 -0.241849 39 1 0 1.855779 0.129282 -0.972842 40 7 0 -5.941503 4.148277 0.686535 41 1 0 -4.519845 2.493208 -0.299381 42 1 0 2.041876 -1.609098 -0.816805 43 6 0 3.247366 -0.440368 0.566283 44 1 0 3.121037 0.459602 1.176881 45 1 0 3.381125 -1.276975 1.264242 46 6 0 4.484369 -0.299684 -0.285930 47 6 0 4.900301 -1.531681 -1.039057 48 1 0 5.892003 -1.448271 -1.483877 49 1 0 4.912828 -2.396774 -0.366351 50 1 0 4.195545 -1.766171 -1.845422 51 6 0 5.138598 0.872351 -0.314504 52 1 0 4.764322 1.687136 0.302302 53 6 0 6.363715 1.194105 -1.092092 54 1 0 6.253910 2.134602 -1.633423 55 1 0 6.646868 0.416683 -1.797947 56 17 0 7.788232 1.437321 0.001934 57 1 0 -6.855326 4.138955 0.245817 58 1 0 -6.106146 4.281767 1.680133 59 1 0 -5.475040 4.989319 0.360393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3825314 0.0730359 0.0678509 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3984819541 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000009 -0.000011 0.000032 Rot= 1.000000 -0.000033 -0.000012 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709259 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10730899D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73515050D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039299 0.000128670 -0.000067378 2 6 0.000084475 0.000141909 0.000213508 3 6 -0.000026188 -0.000080575 -0.000220431 4 6 -0.000303833 0.000005728 0.000188625 5 6 -0.000442418 -0.000252594 -0.000075894 6 6 0.000091452 -0.000536093 -0.000142601 7 1 -0.000045151 -0.000004224 -0.000006043 8 1 0.000257954 0.000113719 0.000009756 9 1 -0.000061561 -0.000072825 -0.000151652 10 1 0.000005502 0.000073135 -0.000063614 11 1 0.000404487 0.000149743 0.000042215 12 1 0.000308974 0.000138207 0.000025583 13 6 0.000250659 -0.000155550 0.000110604 14 1 -0.000073795 -0.000010542 -0.000007911 15 1 -0.000115110 0.000127211 0.000032557 16 1 0.000008736 0.000032333 0.000003997 17 6 -0.000215022 -0.000147106 -0.000135157 18 1 0.000015907 0.000043778 -0.000047382 19 1 0.000005799 -0.000039281 -0.000027592 20 1 0.000056575 0.000082415 0.000205055 21 6 0.000260904 -0.000005054 -0.000072701 22 1 -0.000071755 0.000135184 0.000047157 23 1 -0.000090138 -0.000066010 0.000165589 24 1 -0.000089644 0.000005447 -0.000121696 25 6 -0.000028063 0.000052930 0.000045128 26 1 0.000007239 -0.000006476 -0.000032442 27 1 0.000000095 -0.000040834 0.000005394 28 6 0.000012834 -0.000001214 -0.000000728 29 1 -0.000004393 0.000006146 0.000007750 30 1 0.000010436 0.000019236 -0.000009762 31 6 0.000028597 -0.000000112 0.000002796 32 1 -0.000015343 -0.000048481 -0.000009567 33 6 0.000002855 -0.000017513 -0.000015898 34 6 0.000062916 0.000420798 0.000148466 35 1 -0.000356804 -0.000068730 -0.000190714 36 1 0.000359513 -0.000070506 -0.000231851 37 1 0.000009477 -0.000175200 0.000230343 38 6 -0.000061522 -0.000096952 -0.000082689 39 1 -0.000019453 -0.000089522 0.000065105 40 7 0.000207660 0.000433763 0.000880950 41 1 -0.000287552 0.000218622 0.000113745 42 1 0.000014537 0.000170210 0.000081267 43 6 0.000015180 -0.000062402 -0.000003307 44 1 -0.000003074 0.000035647 0.000005076 45 1 -0.000010310 -0.000001040 -0.000000754 46 6 0.000072110 0.000004050 -0.000060399 47 6 0.000015563 -0.000367501 -0.000024640 48 1 -0.000320077 -0.000041875 0.000190826 49 1 0.000026005 0.000325420 -0.000350610 50 1 0.000288390 0.000087037 0.000243088 51 6 -0.000054546 0.000007297 -0.000001878 52 1 0.000020788 -0.000073778 -0.000042151 53 6 -0.000033501 0.000123688 0.000036219 54 1 -0.000003905 -0.000019339 0.000015130 55 1 -0.000006185 -0.000072791 -0.000058470 56 17 0.000003416 -0.000015703 0.000022626 57 1 -0.000133628 0.000040965 -0.000128523 58 1 0.000211525 -0.000072600 -0.000986881 59 1 -0.000286895 -0.000410868 0.000232761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986881 RMS 0.000179139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt410 Step number 1 out of a maximum of 20 Point Number: 410 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15472 NET REACTION COORDINATE UP TO THIS POINT = 64.40872 # OF POINTS ALONG THE PATH = 410 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854638 0.675839 0.588467 2 6 0 -2.876637 -0.613908 0.150543 3 6 0 -3.515289 -1.051289 -1.064682 4 6 0 -3.399816 -0.191652 -2.243012 5 6 0 -4.281519 1.067921 -1.898093 6 6 0 -3.846853 1.667635 -0.576629 7 1 0 -1.941384 -0.099351 -0.098554 8 1 0 -2.372293 0.154901 -2.382526 9 1 0 -3.767229 -0.668334 -3.153572 10 1 0 -4.152948 1.771018 -2.724617 11 1 0 -5.336025 0.781219 -1.886430 12 1 0 -2.842134 2.096036 -0.678766 13 6 0 -3.195362 1.307270 1.813245 14 1 0 -2.167282 1.615469 1.610088 15 1 0 -3.771132 2.200151 2.076103 16 1 0 -3.201975 0.643634 2.679577 17 6 0 -5.270700 0.228020 0.945789 18 1 0 -5.276305 -0.528077 1.734394 19 1 0 -5.816728 1.096853 1.322240 20 1 0 -5.836405 -0.164401 0.098018 21 6 0 -4.393063 -2.227809 -1.124562 22 1 0 -3.758098 -3.051195 -1.494125 23 1 0 -4.786072 -2.537884 -0.156680 24 1 0 -5.188924 -2.111357 -1.864301 25 6 0 -2.636534 -1.646885 1.260601 26 1 0 -3.383988 -1.553251 2.052882 27 1 0 -2.752991 -2.658885 0.862481 28 6 0 -1.229778 -1.524939 1.877359 29 1 0 -1.125817 -0.553789 2.368887 30 1 0 -1.158162 -2.281574 2.668491 31 6 0 0.748063 -0.701632 0.642854 32 1 0 0.574330 0.230175 1.184237 33 6 0 -0.096438 -1.716208 0.895737 34 6 0 0.016317 -3.088811 0.293481 35 1 0 -0.857698 -3.340505 -0.320366 36 1 0 0.896880 -3.205117 -0.337503 37 1 0 0.068584 -3.848645 1.081243 38 6 0 1.956950 -0.681826 -0.241654 39 1 0 1.856621 0.133776 -0.969624 40 7 0 -5.942157 4.146785 0.687839 41 1 0 -4.521370 2.492424 -0.299744 42 1 0 2.041593 -1.604687 -0.819672 43 6 0 3.247796 -0.442649 0.567165 44 1 0 3.123027 0.456028 1.180267 45 1 0 3.380288 -1.281517 1.262638 46 6 0 4.484788 -0.301226 -0.285167 47 6 0 4.902564 -1.532233 -1.038771 48 1 0 5.897496 -1.449311 -1.473671 49 1 0 4.907901 -2.399390 -0.370945 50 1 0 4.205389 -1.761122 -1.851910 51 6 0 5.137327 0.871727 -0.314222 52 1 0 4.761958 1.685550 0.302736 53 6 0 6.361534 1.195660 -1.092141 54 1 0 6.250784 2.137541 -1.630618 55 1 0 6.643639 0.420089 -1.800702 56 17 0 7.787521 1.436196 0.000956 57 1 0 -6.855139 4.140097 0.244157 58 1 0 -6.107435 4.281588 1.678798 59 1 0 -5.473355 4.985494 0.362537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3826320 0.0730388 0.0678591 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4011789144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000047 0.000081 0.000040 Rot= 1.000000 -0.000052 -0.000008 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709460 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11002693D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73449149D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036992 -0.000103552 0.000147137 2 6 -0.000115744 -0.000158029 -0.000214108 3 6 0.000021433 0.000085036 0.000236806 4 6 0.000289087 0.000007365 -0.000164366 5 6 0.000385382 0.000226626 0.000060507 6 6 -0.000135709 0.000613386 0.000112222 7 1 0.000083565 0.000029201 0.000010737 8 1 -0.000228010 -0.000095888 0.000000437 9 1 0.000054747 0.000070277 0.000153562 10 1 -0.000021064 -0.000070320 0.000060394 11 1 -0.000349937 -0.000123896 -0.000035419 12 1 -0.000313523 -0.000141185 -0.000023713 13 6 -0.000242811 0.000104038 -0.000144421 14 1 0.000016058 0.000031386 0.000023773 15 1 0.000132272 -0.000184723 -0.000062946 16 1 0.000013378 0.000006419 0.000021061 17 6 0.000141692 0.000194034 0.000136829 18 1 -0.000000719 -0.000043470 0.000053499 19 1 0.000032236 -0.000017423 0.000000638 20 1 -0.000039803 -0.000073720 -0.000177406 21 6 -0.000340803 -0.000018663 0.000090740 22 1 0.000082956 -0.000097418 -0.000002583 23 1 0.000117313 0.000072710 -0.000215254 24 1 0.000152468 -0.000021152 0.000140241 25 6 0.000036057 -0.000056087 -0.000039646 26 1 0.000012348 0.000002819 0.000015687 27 1 -0.000006453 0.000045725 -0.000020711 28 6 0.000022620 0.000001132 0.000030374 29 1 -0.000001569 -0.000067202 -0.000029955 30 1 0.000002818 0.000008077 -0.000030315 31 6 0.000060708 0.000034564 -0.000089127 32 1 0.000024302 0.000093134 0.000015136 33 6 -0.000080820 0.000001214 0.000049494 34 6 -0.000019057 -0.000286454 -0.000124397 35 1 0.000148125 0.000040547 0.000071416 36 1 -0.000166011 0.000068815 0.000143651 37 1 -0.000028042 0.000043230 -0.000065030 38 6 0.000053267 0.000117066 0.000043657 39 1 0.000008213 0.000046869 -0.000029544 40 7 -0.000250037 -0.000372907 -0.000999196 41 1 0.000301814 -0.000254262 -0.000126565 42 1 -0.000004253 -0.000089626 -0.000030755 43 6 0.000019131 0.000020476 0.000008256 44 1 -0.000008427 -0.000064712 -0.000041754 45 1 0.000004536 0.000022701 -0.000001910 46 6 -0.000047791 0.000014501 0.000081268 47 6 -0.000049934 0.000339240 0.000072463 48 1 0.000378346 0.000004570 -0.000191945 49 1 -0.000072571 -0.000289659 0.000280887 50 1 -0.000205695 -0.000058008 -0.000222135 51 6 -0.000046800 -0.000068195 0.000031277 52 1 -0.000021850 0.000077285 0.000054158 53 6 0.000018799 -0.000038994 -0.000004021 54 1 0.000014957 0.000039549 -0.000030262 55 1 0.000017756 -0.000001271 0.000017065 56 17 -0.000058773 -0.000033520 -0.000038783 57 1 0.000242236 -0.000035249 0.000195899 58 1 -0.000254170 0.000046298 0.000973480 59 1 0.000258745 0.000357299 -0.000176488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999196 RMS 0.000174286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt411 Step number 1 out of a maximum of 20 Point Number: 411 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15484 NET REACTION COORDINATE UP TO THIS POINT = 64.56356 # OF POINTS ALONG THE PATH = 411 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854833 0.675987 0.589054 2 6 0 -2.875814 -0.613909 0.150029 3 6 0 -3.515242 -1.050734 -1.063983 4 6 0 -3.400068 -0.190672 -2.242130 5 6 0 -4.282757 1.068616 -1.896909 6 6 0 -3.848647 1.668992 -0.575681 7 1 0 -1.940568 -0.098453 -0.098569 8 1 0 -2.373201 0.155531 -2.382321 9 1 0 -3.767963 -0.667194 -3.151977 10 1 0 -4.154899 1.771289 -2.723537 11 1 0 -5.337916 0.780271 -1.886134 12 1 0 -2.844601 2.096121 -0.679265 13 6 0 -3.194908 1.307255 1.812502 14 1 0 -2.166730 1.615359 1.609316 15 1 0 -3.769730 2.199871 2.075381 16 1 0 -3.200693 0.644041 2.679107 17 6 0 -5.269939 0.227760 0.947101 18 1 0 -5.275256 -0.528540 1.735702 19 1 0 -5.816056 1.096395 1.323639 20 1 0 -5.835240 -0.165218 0.098585 21 6 0 -4.392562 -2.227984 -1.123527 22 1 0 -3.757187 -3.051365 -1.493867 23 1 0 -4.783473 -2.538081 -0.155716 24 1 0 -5.189016 -2.111464 -1.861730 25 6 0 -2.635275 -1.647105 1.259632 26 1 0 -3.381987 -1.553362 2.052649 27 1 0 -2.752714 -2.658528 0.860796 28 6 0 -1.228333 -1.525788 1.875899 29 1 0 -1.124259 -0.555484 2.368339 30 1 0 -1.156237 -2.283194 2.665992 31 6 0 0.747216 -0.700958 0.638092 32 1 0 0.572494 0.232194 1.177515 33 6 0 -0.095689 -1.716566 0.893844 34 6 0 0.018791 -3.091050 0.295162 35 1 0 -0.860946 -3.350593 -0.307383 36 1 0 0.892716 -3.202389 -0.345604 37 1 0 0.085533 -3.847727 1.085466 38 6 0 1.957265 -0.680801 -0.244768 39 1 0 1.858086 0.134990 -0.972712 40 7 0 -5.944321 4.146871 0.687608 41 1 0 -4.521271 2.493557 -0.299117 42 1 0 2.043726 -1.603871 -0.822487 43 6 0 3.246163 -0.441082 0.566894 44 1 0 3.119640 0.457709 1.179006 45 1 0 3.377413 -1.279434 1.263142 46 6 0 4.484270 -0.300326 -0.283177 47 6 0 4.900914 -1.531117 -1.038656 48 1 0 5.910512 -1.463258 -1.444359 49 1 0 4.869753 -2.405803 -0.380163 50 1 0 4.223053 -1.738295 -1.874525 51 6 0 5.137626 0.872030 -0.312009 52 1 0 4.763517 1.687126 0.304525 53 6 0 6.362161 1.192546 -1.091313 54 1 0 6.252567 2.132603 -1.633740 55 1 0 6.643407 0.413602 -1.796826 56 17 0 7.787840 1.435723 0.001034 57 1 0 -6.857194 4.138070 0.245426 58 1 0 -6.111006 4.279357 1.681120 59 1 0 -5.477014 4.988114 0.363274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3827332 0.0730408 0.0678560 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4472622694 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000004 -0.000047 0.000013 Rot= 1.000000 -0.000057 -0.000013 -0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709257 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11070358D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73518030D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074924 0.000109443 -0.000193378 2 6 0.000090282 0.000162392 0.000211343 3 6 0.000039146 -0.000048187 -0.000178779 4 6 -0.000239942 0.000048070 0.000144793 5 6 -0.000313013 -0.000195052 -0.000053864 6 6 0.000165265 -0.000658119 -0.000152920 7 1 -0.000130148 -0.000059362 -0.000022138 8 1 0.000144940 0.000068820 0.000001179 9 1 -0.000045642 -0.000051356 -0.000149410 10 1 0.000004343 0.000070137 -0.000070705 11 1 0.000288235 0.000096051 0.000028176 12 1 0.000283497 0.000140566 0.000022187 13 6 0.000281626 -0.000100804 0.000136424 14 1 -0.000025391 0.000017299 -0.000039024 15 1 -0.000137495 0.000184035 0.000073365 16 1 -0.000026172 -0.000027758 0.000064395 17 6 -0.000171665 -0.000175073 -0.000141611 18 1 0.000008735 0.000017617 -0.000011688 19 1 -0.000034472 0.000003210 -0.000007441 20 1 0.000046248 0.000085236 0.000179199 21 6 0.000365930 0.000053086 -0.000158989 22 1 -0.000095923 0.000172351 0.000056099 23 1 -0.000145445 -0.000092780 0.000238001 24 1 -0.000119448 -0.000018470 -0.000128269 25 6 -0.000045157 0.000076349 0.000081492 26 1 -0.000013076 -0.000021727 -0.000022314 27 1 0.000023607 -0.000061572 0.000025183 28 6 -0.000039618 -0.000061779 -0.000085992 29 1 0.000014799 0.000144485 0.000050097 30 1 -0.000017135 -0.000054821 0.000071881 31 6 -0.000149751 -0.000031070 0.000120325 32 1 -0.000028513 -0.000124358 -0.000036288 33 6 0.000139913 -0.000012715 -0.000131080 34 6 -0.000003616 -0.000061883 0.000057549 35 1 0.000280225 0.000063322 0.000146275 36 1 -0.000102738 -0.000100155 0.000076234 37 1 -0.000035134 0.000222737 -0.000291232 38 6 -0.000020301 -0.000041016 -0.000015898 39 1 0.000013115 -0.000000347 -0.000034083 40 7 0.000327976 0.000417050 0.001102831 41 1 -0.000328757 0.000258311 0.000145119 42 1 -0.000001109 -0.000018452 -0.000015400 43 6 -0.000053379 -0.000044529 -0.000017616 44 1 0.000014629 0.000093393 0.000046173 45 1 -0.000013247 -0.000011333 0.000006159 46 6 0.000048417 -0.000036518 -0.000085669 47 6 0.000145447 -0.000170168 -0.000028806 48 1 -0.000298534 0.000043046 0.000147764 49 1 0.000066204 0.000123944 -0.000105801 50 1 0.000006615 0.000037529 0.000051545 51 6 0.000121552 0.000104450 -0.000047254 52 1 0.000037712 -0.000094348 -0.000065015 53 6 -0.000067172 -0.000016522 -0.000043032 54 1 -0.000022997 -0.000113316 0.000056351 55 1 -0.000034735 0.000111013 0.000077702 56 17 0.000057263 0.000000756 0.000019432 57 1 -0.000295324 0.000050115 -0.000250473 58 1 0.000262190 -0.000080413 -0.001077672 59 1 -0.000297785 -0.000390809 0.000224566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102831 RMS 0.000182501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt412 Step number 1 out of a maximum of 20 Point Number: 412 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15338 NET REACTION COORDINATE UP TO THIS POINT = 64.71693 # OF POINTS ALONG THE PATH = 412 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854363 0.675957 0.588953 2 6 0 -2.876005 -0.613506 0.150272 3 6 0 -3.515144 -1.050231 -1.064618 4 6 0 -3.400411 -0.190187 -2.242741 5 6 0 -4.282569 1.068941 -1.897084 6 6 0 -3.847785 1.668403 -0.575608 7 1 0 -1.941034 -0.098706 -0.099059 8 1 0 -2.373261 0.156498 -2.382646 9 1 0 -3.768038 -0.666597 -3.153248 10 1 0 -4.154685 1.772271 -2.723457 11 1 0 -5.337167 0.781451 -1.885438 12 1 0 -2.843556 2.097436 -0.678248 13 6 0 -3.194813 1.307373 1.813642 14 1 0 -2.167003 1.616392 1.610099 15 1 0 -3.770885 2.199690 2.077346 16 1 0 -3.200500 0.643185 2.679748 17 6 0 -5.270007 0.227573 0.946793 18 1 0 -5.275161 -0.528691 1.735350 19 1 0 -5.816186 1.096158 1.323477 20 1 0 -5.835669 -0.164898 0.098913 21 6 0 -4.392523 -2.227008 -1.124233 22 1 0 -3.757487 -3.050273 -1.493994 23 1 0 -4.784952 -2.537299 -0.156240 24 1 0 -5.188861 -2.110873 -1.863416 25 6 0 -2.635076 -1.647144 1.259518 26 1 0 -3.382738 -1.555264 2.051808 27 1 0 -2.749928 -2.658919 0.860331 28 6 0 -1.228515 -1.524000 1.876156 29 1 0 -1.124507 -0.551732 2.365690 30 1 0 -1.156915 -2.279231 2.668722 31 6 0 0.746756 -0.701533 0.637193 32 1 0 0.570906 0.232509 1.174140 33 6 0 -0.095151 -1.717133 0.894911 34 6 0 0.019755 -3.091714 0.297141 35 1 0 -0.843859 -3.338962 -0.331240 36 1 0 0.909390 -3.213264 -0.318449 37 1 0 0.054694 -3.850564 1.085272 38 6 0 1.957014 -0.683438 -0.245604 39 1 0 1.857145 0.128326 -0.978198 40 7 0 -5.946705 4.144739 0.689803 41 1 0 -4.522637 2.492540 -0.297952 42 1 0 2.045228 -1.609393 -0.818782 43 6 0 3.244717 -0.437670 0.565939 44 1 0 3.116873 0.464438 1.173459 45 1 0 3.376147 -1.272441 1.266619 46 6 0 4.483548 -0.299798 -0.283635 47 6 0 4.897358 -1.530455 -1.040884 48 1 0 5.914259 -1.470180 -1.428400 49 1 0 4.845367 -2.409857 -0.389926 50 1 0 4.230830 -1.722300 -1.890037 51 6 0 5.139538 0.871116 -0.311705 52 1 0 4.766709 1.686427 0.304776 53 6 0 6.363945 1.189977 -1.090867 54 1 0 6.253623 2.128304 -1.635472 55 1 0 6.645720 0.409960 -1.794367 56 17 0 7.789308 1.436376 0.001276 57 1 0 -6.860699 4.135705 0.248076 58 1 0 -6.110249 4.279146 1.681316 59 1 0 -5.480640 4.984826 0.363459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3827964 0.0730278 0.0678512 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4443163305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000095 0.000005 -0.000047 Rot= 1.000000 -0.000048 -0.000003 0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709243 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11040258D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73363469D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009120 -0.000042071 0.000234528 2 6 -0.000114083 -0.000092356 -0.000147556 3 6 -0.000012484 0.000011593 0.000117573 4 6 0.000132887 -0.000004918 -0.000097951 5 6 0.000190973 0.000118708 0.000008342 6 6 -0.000147337 0.000487624 0.000086869 7 1 0.000118438 0.000066171 0.000013180 8 1 -0.000072646 -0.000022679 -0.000005112 9 1 0.000025548 0.000033390 0.000111392 10 1 -0.000013365 -0.000044571 0.000041459 11 1 -0.000170229 -0.000057148 -0.000013385 12 1 -0.000218640 -0.000105829 -0.000008901 13 6 -0.000166563 -0.000031802 -0.000077974 14 1 -0.000013512 0.000014626 0.000026261 15 1 0.000086736 -0.000140134 -0.000059640 16 1 0.000019348 0.000067847 -0.000051822 17 6 0.000099484 0.000100384 0.000107804 18 1 0.000003416 -0.000010987 0.000008631 19 1 0.000011869 -0.000000999 0.000006148 20 1 -0.000042151 -0.000059515 -0.000111850 21 6 -0.000354162 -0.000052544 0.000067415 22 1 0.000081730 -0.000079009 -0.000010011 23 1 0.000111073 0.000070448 -0.000176505 24 1 0.000136700 -0.000013954 0.000098840 25 6 0.000035889 -0.000049887 -0.000070696 26 1 -0.000000242 0.000019849 0.000007387 27 1 -0.000018177 0.000031412 -0.000023087 28 6 0.000058353 0.000057343 0.000066907 29 1 -0.000024377 -0.000141795 -0.000035647 30 1 0.000026809 0.000064630 -0.000064453 31 6 0.000072279 -0.000025627 -0.000097013 32 1 0.000021401 0.000042085 0.000030212 33 6 -0.000079200 0.000045619 0.000092238 34 6 0.000050961 0.000372463 0.000005631 35 1 -0.000457673 -0.000086662 -0.000280202 36 1 0.000337077 0.000013370 -0.000207522 37 1 0.000005932 -0.000345683 0.000480571 38 6 -0.000014493 -0.000019355 -0.000039843 39 1 -0.000026739 -0.000044975 0.000064671 40 7 -0.000242681 -0.000229014 -0.000905030 41 1 0.000260077 -0.000217401 -0.000122853 42 1 0.000001142 0.000076592 0.000050059 43 6 0.000024485 0.000073653 0.000035020 44 1 -0.000006301 -0.000100786 -0.000050819 45 1 0.000017204 0.000031140 -0.000027966 46 6 -0.000061613 0.000031506 0.000066991 47 6 -0.000141696 -0.000144250 -0.000116082 48 1 -0.000112906 -0.000056146 -0.000037706 49 1 0.000050703 0.000205766 -0.000170314 50 1 0.000215411 -0.000014077 0.000269368 51 6 -0.000090375 -0.000094702 0.000052106 52 1 -0.000026708 0.000074153 0.000047378 53 6 0.000090111 -0.000005627 0.000061944 54 1 0.000028709 0.000114408 -0.000047814 55 1 0.000033149 -0.000122275 -0.000098767 56 17 0.000026973 0.000013798 -0.000001015 57 1 0.000303128 -0.000022592 0.000220027 58 1 -0.000223102 0.000034513 0.000795015 59 1 0.000164339 0.000206277 -0.000116431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905030 RMS 0.000156535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt413 Step number 1 out of a maximum of 20 Point Number: 413 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15091 NET REACTION COORDINATE UP TO THIS POINT = 64.86784 # OF POINTS ALONG THE PATH = 413 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854830 0.675259 0.589612 2 6 0 -2.875892 -0.613902 0.149220 3 6 0 -3.515162 -1.050384 -1.065279 4 6 0 -3.400277 -0.189579 -2.242881 5 6 0 -4.283088 1.069202 -1.896386 6 6 0 -3.848844 1.668778 -0.574711 7 1 0 -1.940695 -0.098105 -0.099133 8 1 0 -2.373442 0.157252 -2.383018 9 1 0 -3.768307 -0.665559 -3.153023 10 1 0 -4.155637 1.772593 -2.722520 11 1 0 -5.338059 0.780727 -1.885327 12 1 0 -2.844815 2.096151 -0.678050 13 6 0 -3.195298 1.306035 1.813545 14 1 0 -2.167291 1.614769 1.610524 15 1 0 -3.770661 2.198309 2.076870 16 1 0 -3.200982 0.642366 2.679702 17 6 0 -5.269959 0.226493 0.947383 18 1 0 -5.275141 -0.529959 1.735782 19 1 0 -5.816490 1.094968 1.324090 20 1 0 -5.835232 -0.166364 0.098816 21 6 0 -4.392237 -2.227827 -1.125310 22 1 0 -3.756125 -3.051183 -1.494512 23 1 0 -4.783829 -2.537548 -0.157539 24 1 0 -5.188007 -2.111970 -1.864407 25 6 0 -2.634796 -1.648052 1.257869 26 1 0 -3.383850 -1.557848 2.049154 27 1 0 -2.747400 -2.659427 0.857172 28 6 0 -1.229349 -1.523016 1.876552 29 1 0 -1.127126 -0.551075 2.366033 30 1 0 -1.157341 -2.277680 2.669192 31 6 0 0.747767 -0.701428 0.639920 32 1 0 0.573619 0.232263 1.178216 33 6 0 -0.095595 -1.716057 0.896459 34 6 0 0.016847 -3.090419 0.296743 35 1 0 -0.832689 -3.323196 -0.358737 36 1 0 0.923596 -3.222520 -0.293071 37 1 0 0.017609 -3.852499 1.084978 38 6 0 1.956952 -0.683972 -0.243832 39 1 0 1.855109 0.126786 -0.976883 40 7 0 -5.946597 4.144906 0.689572 41 1 0 -4.521666 2.493110 -0.297971 42 1 0 2.044243 -1.610187 -0.816144 43 6 0 3.245630 -0.436878 0.565686 44 1 0 3.117520 0.464811 1.173022 45 1 0 3.378927 -1.271102 1.266381 46 6 0 4.483436 -0.298619 -0.285016 47 6 0 4.896271 -1.530118 -1.041221 48 1 0 5.902157 -1.461666 -1.453790 49 1 0 4.871119 -2.403448 -0.382067 50 1 0 4.213593 -1.739132 -1.871618 51 6 0 5.140245 0.871861 -0.313014 52 1 0 4.768252 1.687747 0.303746 53 6 0 6.365841 1.189799 -1.091823 54 1 0 6.257230 2.128420 -1.637054 55 1 0 6.647651 0.408655 -1.794861 56 17 0 7.790378 1.435999 0.001345 57 1 0 -6.860519 4.134592 0.249727 58 1 0 -6.111011 4.277076 1.683411 59 1 0 -5.481607 4.986775 0.364042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3828242 0.0730146 0.0678424 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4382445785 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000045 -0.000043 0.000005 Rot= 1.000000 -0.000033 -0.000004 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709221 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10725873D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73422878D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000457 0.000063203 -0.000258040 2 6 0.000082995 0.000085553 0.000132385 3 6 0.000019133 0.000017647 -0.000118457 4 6 -0.000132584 0.000029983 0.000112187 5 6 -0.000243494 -0.000123907 0.000022903 6 6 0.000165135 -0.000592613 -0.000186872 7 1 -0.000148462 -0.000080774 -0.000021668 8 1 0.000050051 0.000014884 0.000012124 9 1 -0.000024971 -0.000026862 -0.000124727 10 1 0.000004019 0.000050683 -0.000049707 11 1 0.000198400 0.000068147 0.000010478 12 1 0.000248778 0.000128242 0.000016493 13 6 0.000216603 -0.000014970 0.000066711 14 1 -0.000016948 0.000023151 -0.000022130 15 1 -0.000093259 0.000128277 0.000052879 16 1 -0.000020758 -0.000064400 0.000099159 17 6 -0.000189899 -0.000064901 -0.000129855 18 1 0.000006865 0.000002760 0.000007332 19 1 0.000023901 -0.000063809 -0.000029300 20 1 0.000059048 0.000074585 0.000157221 21 6 0.000393187 0.000057236 -0.000112265 22 1 -0.000109718 0.000165022 0.000069578 23 1 -0.000122695 -0.000093776 0.000180315 24 1 -0.000096751 -0.000011357 -0.000096526 25 6 -0.000035709 0.000023462 0.000066687 26 1 0.000026545 -0.000025503 -0.000026584 27 1 0.000009515 -0.000033025 0.000023790 28 6 -0.000091987 -0.000056257 -0.000083008 29 1 0.000030770 0.000162893 0.000038829 30 1 -0.000030753 -0.000096661 0.000066475 31 6 -0.000020252 0.000011789 0.000100461 32 1 -0.000006632 -0.000004159 -0.000013140 33 6 0.000048343 -0.000085927 -0.000058861 34 6 -0.000137577 -0.000392655 0.000085929 35 1 0.000391735 0.000075333 0.000304634 36 1 -0.000314089 0.000020156 0.000139096 37 1 0.000041588 0.000362466 -0.000512605 38 6 0.000041723 -0.000023090 0.000088906 39 1 0.000039644 0.000081756 -0.000073659 40 7 0.000303763 0.000298765 0.001088731 41 1 -0.000322810 0.000267030 0.000164216 42 1 -0.000005923 -0.000079836 -0.000056571 43 6 -0.000049169 -0.000046532 -0.000088011 44 1 0.000015489 0.000140933 0.000084064 45 1 -0.000022883 -0.000076156 0.000055579 46 6 0.000092291 0.000002813 -0.000108534 47 6 0.000120697 0.000277300 0.000131435 48 1 0.000208788 0.000082218 -0.000050028 49 1 -0.000007713 -0.000298152 0.000291416 50 1 -0.000324333 -0.000038873 -0.000331410 51 6 0.000129008 0.000111783 -0.000073219 52 1 0.000021931 -0.000097084 -0.000061963 53 6 -0.000062642 -0.000040747 -0.000108131 54 1 -0.000033202 -0.000146294 0.000067991 55 1 -0.000039306 0.000187185 0.000131788 56 17 0.000020330 -0.000032973 0.000014945 57 1 -0.000339141 0.000039443 -0.000275186 58 1 0.000255367 -0.000063975 -0.001001738 59 1 -0.000222438 -0.000279430 0.000187455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088731 RMS 0.000186220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt414 Step number 1 out of a maximum of 20 Point Number: 414 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15733 NET REACTION COORDINATE UP TO THIS POINT = 65.02517 # OF POINTS ALONG THE PATH = 414 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.855095 0.675710 0.588591 2 6 0 -2.876284 -0.613578 0.149746 3 6 0 -3.515326 -1.049977 -1.065048 4 6 0 -3.400729 -0.189600 -2.242892 5 6 0 -4.283238 1.069315 -1.897101 6 6 0 -3.848606 1.668626 -0.575667 7 1 0 -1.941432 -0.098447 -0.099218 8 1 0 -2.373710 0.157244 -2.382680 9 1 0 -3.768172 -0.665817 -3.153550 10 1 0 -4.155439 1.772766 -2.723390 11 1 0 -5.337800 0.781547 -1.885609 12 1 0 -2.844433 2.097973 -0.678088 13 6 0 -3.195740 1.306779 1.813465 14 1 0 -2.167807 1.615691 1.610275 15 1 0 -3.771680 2.199154 2.077075 16 1 0 -3.201739 0.642437 2.679497 17 6 0 -5.270649 0.227055 0.946201 18 1 0 -5.275698 -0.529446 1.734493 19 1 0 -5.816641 1.095370 1.323213 20 1 0 -5.836208 -0.165296 0.098278 21 6 0 -4.392384 -2.226917 -1.124817 22 1 0 -3.757320 -3.050138 -1.494385 23 1 0 -4.784894 -2.537386 -0.156986 24 1 0 -5.188557 -2.110809 -1.864113 25 6 0 -2.635349 -1.647457 1.258698 26 1 0 -3.383768 -1.556790 2.050324 27 1 0 -2.748909 -2.659035 0.858679 28 6 0 -1.229594 -1.523365 1.876914 29 1 0 -1.126534 -0.551189 2.366769 30 1 0 -1.158406 -2.278941 2.669184 31 6 0 0.748383 -0.701044 0.641327 32 1 0 0.574582 0.232220 1.180694 33 6 0 -0.095551 -1.715879 0.896516 34 6 0 0.016316 -3.089281 0.294977 35 1 0 -0.841279 -3.327265 -0.345691 36 1 0 0.912883 -3.214687 -0.309916 37 1 0 0.035625 -3.851549 1.080481 38 6 0 1.957388 -0.682520 -0.243182 39 1 0 1.856644 0.130900 -0.973890 40 7 0 -5.948161 4.143410 0.691675 41 1 0 -4.523756 2.492426 -0.297381 42 1 0 2.042481 -1.607389 -0.818407 43 6 0 3.247569 -0.439692 0.565390 44 1 0 3.121998 0.461231 1.175353 45 1 0 3.380018 -1.276154 1.264105 46 6 0 4.485169 -0.300354 -0.286585 47 6 0 4.900558 -1.532460 -1.039631 48 1 0 5.893476 -1.450099 -1.481643 49 1 0 4.910012 -2.398242 -0.367980 50 1 0 4.197414 -1.764700 -1.848143 51 6 0 5.139861 0.871331 -0.315045 52 1 0 4.765404 1.685805 0.301551 53 6 0 6.364863 1.193159 -1.092262 54 1 0 6.254831 2.133794 -1.632871 55 1 0 6.647815 0.416378 -1.798675 56 17 0 7.789660 1.435386 0.001735 57 1 0 -6.861348 4.134697 0.247947 58 1 0 -6.113513 4.277081 1.682831 59 1 0 -5.481284 4.983765 0.366919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3828663 0.0730029 0.0678345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3513260058 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000004 0.000061 0.000014 Rot= 1.000000 -0.000034 -0.000012 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709458 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10837969D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73502636D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051295 -0.000019794 0.000214255 2 6 -0.000073581 -0.000051066 -0.000064851 3 6 -0.000007267 -0.000016299 0.000068641 4 6 0.000060439 0.000011044 -0.000124964 5 6 0.000180987 0.000102120 -0.000077350 6 6 -0.000146068 0.000482750 0.000204296 7 1 0.000136300 0.000084270 0.000007815 8 1 -0.000021987 0.000004788 -0.000007987 9 1 0.000015962 0.000022744 0.000101587 10 1 -0.000018490 -0.000048867 0.000037990 11 1 -0.000144733 -0.000048863 -0.000008545 12 1 -0.000253140 -0.000120567 -0.000008329 13 6 -0.000123562 -0.000040431 -0.000034646 14 1 -0.000025578 0.000008071 0.000022463 15 1 0.000064698 -0.000118983 -0.000041812 16 1 0.000013821 0.000086611 -0.000069396 17 6 0.000179516 0.000007859 0.000098849 18 1 0.000005190 -0.000023274 0.000025523 19 1 -0.000070757 0.000093920 0.000037651 20 1 -0.000069573 -0.000056552 -0.000143417 21 6 -0.000391060 -0.000044068 0.000031867 22 1 0.000117763 -0.000102170 -0.000035730 23 1 0.000090228 0.000074401 -0.000131496 24 1 0.000106296 -0.000024606 0.000084368 25 6 0.000032377 -0.000014091 -0.000048470 26 1 -0.000046298 0.000028278 0.000030031 27 1 0.000004235 0.000010893 -0.000003928 28 6 0.000080778 0.000059719 0.000070494 29 1 -0.000031406 -0.000135636 -0.000021922 30 1 0.000034326 0.000073959 -0.000047806 31 6 -0.000053856 -0.000033766 0.000055226 32 1 -0.000010893 -0.000089142 -0.000023946 33 6 0.000031709 0.000125626 0.000017599 34 6 0.000042454 0.000428139 -0.000109780 35 1 -0.000298821 -0.000064264 -0.000180931 36 1 0.000265023 -0.000037694 -0.000170546 37 1 0.000015768 -0.000274778 0.000403079 38 6 -0.000026354 0.000007585 -0.000068566 39 1 -0.000024632 -0.000081425 0.000058594 40 7 -0.000263871 -0.000185689 -0.001115583 41 1 0.000295867 -0.000249373 -0.000164644 42 1 0.000005405 0.000068635 0.000035866 43 6 0.000082191 0.000020975 0.000120271 44 1 -0.000007352 -0.000174289 -0.000092554 45 1 0.000014862 0.000111805 -0.000090868 46 6 -0.000090697 -0.000052941 0.000058356 47 6 -0.000049368 -0.000326921 -0.000095035 48 1 -0.000245164 -0.000050683 0.000130221 49 1 0.000009834 0.000275032 -0.000293427 50 1 0.000317676 0.000075525 0.000272628 51 6 -0.000089292 -0.000079466 0.000005069 52 1 -0.000018814 0.000095177 0.000064150 53 6 0.000050625 0.000084075 0.000075587 54 1 0.000030171 0.000119945 -0.000051374 55 1 0.000021274 -0.000165846 -0.000118173 56 17 -0.000020324 -0.000006696 0.000004880 57 1 0.000415916 -0.000007520 0.000294328 58 1 -0.000270694 0.000039142 0.000922022 59 1 0.000120649 0.000142671 -0.000107629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115583 RMS 0.000171578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt415 Step number 1 out of a maximum of 20 Point Number: 415 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15573 NET REACTION COORDINATE UP TO THIS POINT = 65.18090 # OF POINTS ALONG THE PATH = 415 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856505 0.675565 0.589882 2 6 0 -2.876165 -0.612741 0.150563 3 6 0 -3.513868 -1.049639 -1.065037 4 6 0 -3.398431 -0.188636 -2.242543 5 6 0 -4.282569 1.069379 -1.896775 6 6 0 -3.850011 1.668941 -0.574320 7 1 0 -1.941171 -0.096352 -0.097100 8 1 0 -2.371565 0.159142 -2.381450 9 1 0 -3.765039 -0.664953 -3.153240 10 1 0 -4.154725 1.773071 -2.722593 11 1 0 -5.337267 0.780321 -1.886727 12 1 0 -2.846186 2.097104 -0.676625 13 6 0 -3.198462 1.306724 1.814813 14 1 0 -2.170457 1.615861 1.612660 15 1 0 -3.774647 2.198687 2.077809 16 1 0 -3.204781 0.642818 2.680812 17 6 0 -5.271758 0.225543 0.946204 18 1 0 -5.277312 -0.531461 1.734189 19 1 0 -5.819530 1.093590 1.322850 20 1 0 -5.836182 -0.166967 0.096820 21 6 0 -4.390499 -2.227411 -1.126704 22 1 0 -3.753868 -3.049890 -1.497065 23 1 0 -4.782640 -2.538540 -0.159397 24 1 0 -5.186207 -2.111063 -1.865983 25 6 0 -2.635604 -1.646187 1.260106 26 1 0 -3.382979 -1.552815 2.052686 27 1 0 -2.752021 -2.657915 0.861527 28 6 0 -1.228722 -1.524157 1.876680 29 1 0 -1.125138 -0.553442 2.368662 30 1 0 -1.156603 -2.280917 2.667469 31 6 0 0.748186 -0.700136 0.641126 32 1 0 0.574056 0.231694 1.182183 33 6 0 -0.095716 -1.715005 0.894717 34 6 0 0.017686 -3.088186 0.293561 35 1 0 -0.858671 -3.342859 -0.315531 36 1 0 0.895483 -3.202612 -0.341452 37 1 0 0.075896 -3.846834 1.082441 38 6 0 1.957288 -0.680233 -0.243227 39 1 0 1.857546 0.135927 -0.970604 40 7 0 -5.948326 4.143515 0.690638 41 1 0 -4.523762 2.492944 -0.298429 42 1 0 2.041583 -1.602903 -0.821820 43 6 0 3.248016 -0.442365 0.566279 44 1 0 3.123009 0.455107 1.180244 45 1 0 3.380314 -1.281822 1.260610 46 6 0 4.485064 -0.300795 -0.285300 47 6 0 4.902428 -1.531889 -1.039179 48 1 0 5.898384 -1.450487 -1.472650 49 1 0 4.905279 -2.399502 -0.371697 50 1 0 4.206183 -1.759435 -1.853597 51 6 0 5.138317 0.871783 -0.314102 52 1 0 4.763917 1.686311 0.303013 53 6 0 6.363000 1.194167 -1.092471 54 1 0 6.253634 2.136141 -1.631517 55 1 0 6.643933 0.417536 -1.800725 56 17 0 7.789449 1.433565 0.000257 57 1 0 -6.860151 4.136341 0.246548 58 1 0 -6.117051 4.274178 1.683863 59 1 0 -5.480133 4.984817 0.368874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3829472 0.0730050 0.0678398 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3331270360 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000043 0.000035 0.000057 Rot= 1.000000 -0.000085 -0.000012 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709586 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10990906D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73469287D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036461 0.000027928 -0.000126198 2 6 -0.000014706 0.000022352 -0.000002469 3 6 0.000012522 0.000028726 0.000005469 4 6 -0.000001282 0.000021553 0.000115852 5 6 -0.000135896 -0.000091288 0.000134039 6 6 0.000093234 -0.000437839 -0.000305690 7 1 -0.000123937 -0.000073338 -0.000003576 8 1 -0.000055005 -0.000023909 0.000012799 9 1 0.000002055 0.000010714 -0.000045763 10 1 0.000006625 0.000054855 -0.000041047 11 1 0.000129328 0.000033034 0.000001019 12 1 0.000237698 0.000118806 0.000017113 13 6 0.000084191 -0.000044698 -0.000032366 14 1 0.000013422 0.000036569 -0.000008716 15 1 -0.000054616 0.000074624 0.000016256 16 1 0.000003359 -0.000047265 0.000085547 17 6 -0.000276034 0.000072567 -0.000092959 18 1 0.000020883 0.000043234 -0.000037718 19 1 0.000135774 -0.000185443 -0.000066911 20 1 0.000106176 0.000061584 0.000184003 21 6 0.000335052 0.000022672 -0.000014454 22 1 -0.000127152 0.000167633 0.000096424 23 1 -0.000051659 -0.000063748 0.000067265 24 1 -0.000028024 0.000005463 -0.000056177 25 6 -0.000013400 0.000001966 0.000052918 26 1 0.000076567 -0.000030428 -0.000053058 27 1 -0.000014717 -0.000002104 -0.000015052 28 6 -0.000054920 -0.000062818 -0.000066577 29 1 0.000031719 0.000087266 0.000004623 30 1 -0.000016856 -0.000062283 0.000019566 31 6 0.000107351 0.000000924 -0.000125556 32 1 0.000021102 0.000145544 0.000036498 33 6 -0.000075084 -0.000093557 0.000033171 34 6 0.000016640 -0.000247960 0.000071739 35 1 0.000130892 0.000014030 0.000053066 36 1 -0.000125240 0.000018666 0.000110833 37 1 -0.000041562 0.000148313 -0.000214702 38 6 0.000013445 0.000007767 0.000050637 39 1 0.000015894 0.000052673 -0.000033566 40 7 0.000265852 0.000189142 0.001069562 41 1 -0.000271620 0.000207773 0.000177734 42 1 -0.000004589 -0.000018399 -0.000001593 43 6 -0.000098697 -0.000086614 -0.000144973 44 1 -0.000000363 0.000216715 0.000107459 45 1 -0.000028416 -0.000130972 0.000121405 46 6 0.000106989 0.000045323 -0.000069291 47 6 0.000037754 0.000250603 0.000041218 48 1 0.000222271 0.000012267 -0.000102261 49 1 -0.000056956 -0.000223998 0.000215100 50 1 -0.000181302 -0.000036301 -0.000185663 51 6 0.000056554 0.000082688 0.000012923 52 1 0.000014586 -0.000090808 -0.000053559 53 6 -0.000046608 -0.000046502 -0.000067519 54 1 -0.000017500 -0.000104451 0.000036539 55 1 -0.000012269 0.000152757 0.000118710 56 17 -0.000059863 -0.000047878 -0.000031656 57 1 -0.000403487 0.000008838 -0.000292426 58 1 0.000248942 -0.000061350 -0.000923662 59 1 -0.000118657 -0.000131624 0.000145673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069562 RMS 0.000156743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt416 Step number 1 out of a maximum of 20 Point Number: 416 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15221 NET REACTION COORDINATE UP TO THIS POINT = 65.33311 # OF POINTS ALONG THE PATH = 416 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.855653 0.676018 0.588982 2 6 0 -2.875660 -0.612426 0.150331 3 6 0 -3.513814 -1.048844 -1.064730 4 6 0 -3.399135 -0.187858 -2.242150 5 6 0 -4.282793 1.070240 -1.896535 6 6 0 -3.849458 1.669429 -0.574859 7 1 0 -1.941145 -0.096287 -0.097949 8 1 0 -2.372410 0.159605 -2.381356 9 1 0 -3.765761 -0.663954 -3.153025 10 1 0 -4.155094 1.774100 -2.722465 11 1 0 -5.337189 0.781508 -1.885917 12 1 0 -2.845528 2.099615 -0.676453 13 6 0 -3.197170 1.307002 1.813999 14 1 0 -2.169472 1.617350 1.611315 15 1 0 -3.774211 2.198522 2.078051 16 1 0 -3.202292 0.642276 2.679634 17 6 0 -5.270860 0.226131 0.945932 18 1 0 -5.275272 -0.530598 1.733895 19 1 0 -5.817615 1.093698 1.323095 20 1 0 -5.835615 -0.166727 0.097802 21 6 0 -4.389804 -2.226466 -1.125462 22 1 0 -3.754221 -3.048763 -1.496137 23 1 0 -4.781788 -2.538178 -0.158010 24 1 0 -5.186105 -2.109973 -1.864509 25 6 0 -2.634533 -1.646324 1.259119 26 1 0 -3.381355 -1.554010 2.052004 27 1 0 -2.751009 -2.657676 0.859567 28 6 0 -1.227747 -1.524273 1.875435 29 1 0 -1.123736 -0.553093 2.366792 30 1 0 -1.155799 -2.281009 2.666414 31 6 0 0.746902 -0.699279 0.636547 32 1 0 0.571251 0.234581 1.174603 33 6 0 -0.094752 -1.715538 0.893723 34 6 0 0.021302 -3.090495 0.296611 35 1 0 -0.855570 -3.349812 -0.309711 36 1 0 0.897621 -3.203659 -0.340318 37 1 0 0.083682 -3.846707 1.087056 38 6 0 1.957006 -0.679496 -0.246131 39 1 0 1.858098 0.135813 -0.974729 40 7 0 -5.951738 4.141452 0.694769 41 1 0 -4.525247 2.492468 -0.296266 42 1 0 2.043596 -1.602926 -0.823215 43 6 0 3.245687 -0.439386 0.565663 44 1 0 3.120092 0.461220 1.176263 45 1 0 3.375585 -1.276919 1.263645 46 6 0 4.484500 -0.300882 -0.284422 47 6 0 4.899982 -1.532307 -1.039440 48 1 0 5.909685 -1.465112 -1.443887 49 1 0 4.867356 -2.406938 -0.381183 50 1 0 4.222693 -1.738366 -1.875886 51 6 0 5.139149 0.870790 -0.313305 52 1 0 4.765193 1.685890 0.302819 53 6 0 6.363765 1.190837 -1.091939 54 1 0 6.254069 2.130665 -1.634248 55 1 0 6.645386 0.412452 -1.797296 56 17 0 7.789038 1.433717 0.000880 57 1 0 -6.864146 4.133559 0.249317 58 1 0 -6.118990 4.273336 1.685965 59 1 0 -5.484299 4.982667 0.372530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3830846 0.0730133 0.0678466 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4710371797 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 -0.000012 0.000007 Rot= 1.000000 -0.000081 -0.000017 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709602 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11091564D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73490420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053558 -0.000032407 0.000135445 2 6 -0.000010720 0.000015767 -0.000013790 3 6 0.000076658 -0.000005752 0.000018327 4 6 -0.000035548 0.000006404 -0.000076179 5 6 0.000099599 0.000071374 -0.000171605 6 6 -0.000056927 0.000446072 0.000299962 7 1 0.000108745 0.000049556 -0.000004238 8 1 0.000072216 0.000034523 -0.000004127 9 1 -0.000014200 -0.000020689 0.000015095 10 1 -0.000018817 -0.000049292 0.000016872 11 1 -0.000098283 -0.000022559 0.000005759 12 1 -0.000270832 -0.000126450 -0.000023177 13 6 -0.000013166 0.000067450 0.000058040 14 1 -0.000080505 -0.000012521 0.000003054 15 1 0.000068621 -0.000107768 -0.000022132 16 1 -0.000001020 0.000055160 -0.000016262 17 6 0.000234534 -0.000062591 0.000093320 18 1 -0.000007994 -0.000061986 0.000074901 19 1 -0.000137945 0.000170533 0.000056079 20 1 -0.000108433 -0.000047174 -0.000180602 21 6 -0.000364614 -0.000001298 -0.000058786 22 1 0.000125675 -0.000099264 -0.000048647 23 1 0.000026243 0.000046382 -0.000048841 24 1 0.000071866 -0.000049083 0.000071779 25 6 0.000002071 -0.000007513 -0.000034172 26 1 -0.000071988 0.000013227 0.000043052 27 1 0.000029803 -0.000009520 0.000022791 28 6 0.000030730 0.000015582 0.000032750 29 1 -0.000022927 -0.000038130 0.000004547 30 1 0.000006386 0.000033446 -0.000004347 31 6 -0.000139935 0.000015355 0.000137379 32 1 -0.000021878 -0.000178755 -0.000055759 33 6 0.000105277 0.000043287 -0.000089926 34 6 -0.000029436 0.000021586 -0.000048514 35 1 0.000090739 0.000054254 0.000056022 36 1 0.000006477 -0.000029601 0.000039899 37 1 -0.000003430 0.000053151 -0.000033350 38 6 0.000012773 0.000027283 -0.000047854 39 1 -0.000000760 -0.000025911 -0.000008792 40 7 -0.000232651 -0.000051832 -0.001073769 41 1 0.000248075 -0.000208404 -0.000176474 42 1 0.000002003 -0.000031130 -0.000020256 43 6 0.000097287 0.000091927 0.000137273 44 1 0.000003471 -0.000226941 -0.000120905 45 1 0.000022508 0.000152810 -0.000122078 46 6 -0.000093372 -0.000034989 0.000062534 47 6 -0.000017892 -0.000041343 0.000077590 48 1 -0.000041102 0.000020084 0.000014989 49 1 0.000050922 0.000060996 -0.000046657 50 1 -0.000035105 0.000007807 -0.000007236 51 6 -0.000064814 -0.000100367 -0.000005896 52 1 -0.000005561 0.000069567 0.000041550 53 6 0.000011175 0.000049192 0.000050730 54 1 0.000012988 0.000052430 -0.000017468 55 1 0.000006509 -0.000125982 -0.000091822 56 17 0.000084152 0.000026777 0.000036785 57 1 0.000450439 -0.000005982 0.000311325 58 1 -0.000263539 0.000019166 0.000827661 59 1 0.000051892 0.000024087 -0.000071847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073769 RMS 0.000144146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt417 Step number 1 out of a maximum of 20 Point Number: 417 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15223 NET REACTION COORDINATE UP TO THIS POINT = 65.48535 # OF POINTS ALONG THE PATH = 417 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856089 0.675574 0.590327 2 6 0 -2.875511 -0.612164 0.150035 3 6 0 -3.513229 -1.048419 -1.065845 4 6 0 -3.398523 -0.186618 -2.242829 5 6 0 -4.283095 1.070864 -1.896197 6 6 0 -3.850465 1.669696 -0.573203 7 1 0 -1.940679 -0.095541 -0.097585 8 1 0 -2.371621 0.161875 -2.381328 9 1 0 -3.764851 -0.662580 -3.154007 10 1 0 -4.155683 1.775145 -2.721601 11 1 0 -5.337566 0.781660 -1.885994 12 1 0 -2.847034 2.098625 -0.675498 13 6 0 -3.198131 1.306467 1.815668 14 1 0 -2.170554 1.616521 1.613369 15 1 0 -3.774918 2.197782 2.079399 16 1 0 -3.203749 0.641915 2.681346 17 6 0 -5.271162 0.224811 0.946724 18 1 0 -5.276353 -0.532453 1.734631 19 1 0 -5.819476 1.092575 1.323480 20 1 0 -5.835459 -0.167578 0.097170 21 6 0 -4.389269 -2.226595 -1.127846 22 1 0 -3.751979 -3.048704 -1.497981 23 1 0 -4.781482 -2.538131 -0.160556 24 1 0 -5.184985 -2.110798 -1.867170 25 6 0 -2.634347 -1.646705 1.258465 26 1 0 -3.382764 -1.555938 2.050370 27 1 0 -2.747864 -2.658256 0.858416 28 6 0 -1.228225 -1.522581 1.875989 29 1 0 -1.125222 -0.550302 2.365277 30 1 0 -1.156411 -2.277295 2.668838 31 6 0 0.747133 -0.700338 0.636937 32 1 0 0.571118 0.233687 1.173522 33 6 0 -0.094568 -1.715879 0.895246 34 6 0 0.020635 -3.090891 0.298422 35 1 0 -0.838803 -3.335248 -0.337403 36 1 0 0.915450 -3.215447 -0.309444 37 1 0 0.046474 -3.849664 1.087579 38 6 0 1.957095 -0.682744 -0.246353 39 1 0 1.856699 0.128392 -0.979484 40 7 0 -5.953152 4.140711 0.694621 41 1 0 -4.524784 2.493090 -0.296600 42 1 0 2.044965 -1.609063 -0.818954 43 6 0 3.245018 -0.436349 0.564655 44 1 0 3.116664 0.465192 1.171860 45 1 0 3.377128 -1.270577 1.265342 46 6 0 4.483532 -0.298995 -0.284751 47 6 0 4.896485 -1.530436 -1.041110 48 1 0 5.911246 -1.469597 -1.433986 49 1 0 4.849529 -2.408210 -0.387946 50 1 0 4.226336 -1.725847 -1.886286 51 6 0 5.140512 0.871325 -0.313172 52 1 0 4.768571 1.687715 0.302849 53 6 0 6.366061 1.187973 -1.092177 54 1 0 6.257763 2.126082 -1.638076 55 1 0 6.646994 0.406114 -1.794668 56 17 0 7.791171 1.433881 0.000559 57 1 0 -6.866017 4.130820 0.252986 58 1 0 -6.119827 4.270450 1.688243 59 1 0 -5.488403 4.983412 0.372075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3830750 0.0729934 0.0678351 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3593592514 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000104 -0.000047 -0.000028 Rot= 1.000000 -0.000055 -0.000002 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709441 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10976338D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73339947D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058400 0.000015289 -0.000017791 2 6 -0.000056927 -0.000010540 -0.000074560 3 6 -0.000067891 0.000024287 0.000025046 4 6 0.000121316 0.000041630 0.000044853 5 6 -0.000018352 -0.000044263 0.000236708 6 6 0.000024436 -0.000406745 -0.000386433 7 1 -0.000097611 -0.000052617 0.000007149 8 1 -0.000181886 -0.000067736 -0.000002475 9 1 0.000033610 0.000052645 0.000045560 10 1 0.000019499 0.000051032 -0.000022730 11 1 0.000024765 -0.000020840 -0.000008570 12 1 0.000275670 0.000127871 0.000014733 13 6 -0.000006432 -0.000164335 -0.000038296 14 1 0.000085513 0.000053806 -0.000011931 15 1 -0.000068936 0.000090040 0.000016323 16 1 0.000005049 -0.000002948 0.000007251 17 6 -0.000299958 0.000071172 -0.000060445 18 1 0.000016323 0.000098955 -0.000105688 19 1 0.000183781 -0.000223586 -0.000069437 20 1 0.000113849 0.000040774 0.000202717 21 6 0.000310598 -0.000028282 0.000044278 22 1 -0.000142029 0.000171039 0.000097841 23 1 -0.000003294 -0.000034699 0.000006343 24 1 -0.000019530 0.000016952 -0.000077101 25 6 0.000000609 0.000001317 0.000015498 26 1 0.000075345 -0.000014313 -0.000053952 27 1 -0.000032254 0.000016252 -0.000030466 28 6 -0.000006028 0.000001659 -0.000017452 29 1 0.000015949 -0.000006860 -0.000011661 30 1 0.000001197 -0.000010330 -0.000012395 31 6 0.000104687 -0.000093727 -0.000151935 32 1 0.000028081 0.000155526 0.000056622 33 6 -0.000074596 0.000010033 0.000095120 34 6 0.000026855 0.000175995 0.000072382 35 1 -0.000256816 -0.000072330 -0.000162929 36 1 0.000171643 0.000011785 -0.000146596 37 1 -0.000009559 -0.000183744 0.000222523 38 6 -0.000040792 -0.000059653 0.000023556 39 1 -0.000010038 -0.000009340 0.000048013 40 7 0.000276003 0.000052754 0.001124189 41 1 -0.000240354 0.000174875 0.000166782 42 1 -0.000005675 0.000069542 0.000047511 43 6 -0.000119624 -0.000082539 -0.000139894 44 1 0.000008554 0.000243700 0.000127221 45 1 -0.000018870 -0.000148207 0.000111227 46 6 0.000089083 0.000044564 -0.000063744 47 6 -0.000042514 -0.000081210 -0.000129913 48 1 -0.000095536 -0.000009622 -0.000018069 49 1 0.000022075 0.000081764 -0.000059853 50 1 0.000124043 -0.000019135 0.000155447 51 6 0.000097870 0.000100373 -0.000000429 52 1 0.000008479 -0.000070033 -0.000043541 53 6 0.000018689 -0.000091205 -0.000065725 54 1 -0.000006961 -0.000058929 0.000028199 55 1 -0.000008710 0.000148334 0.000089398 56 17 -0.000015268 -0.000020929 -0.000021449 57 1 -0.000482393 0.000011732 -0.000356571 58 1 0.000255285 -0.000052029 -0.000860926 59 1 -0.000051623 -0.000014975 0.000090466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124189 RMS 0.000157552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt418 Step number 1 out of a maximum of 20 Point Number: 418 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15505 NET REACTION COORDINATE UP TO THIS POINT = 65.64039 # OF POINTS ALONG THE PATH = 418 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856189 0.675094 0.589450 2 6 0 -2.875953 -0.612519 0.149141 3 6 0 -3.513840 -1.048474 -1.066243 4 6 0 -3.399240 -0.186665 -2.242970 5 6 0 -4.283296 1.070785 -1.895774 6 6 0 -3.850032 1.669325 -0.573953 7 1 0 -1.941432 -0.095961 -0.098641 8 1 0 -2.372947 0.161179 -2.382537 9 1 0 -3.766243 -0.662010 -3.153903 10 1 0 -4.156138 1.775289 -2.721205 11 1 0 -5.337768 0.781190 -1.885262 12 1 0 -2.846060 2.099492 -0.675393 13 6 0 -3.198170 1.305512 1.814933 14 1 0 -2.170486 1.616525 1.612529 15 1 0 -3.775599 2.196688 2.079402 16 1 0 -3.203227 0.640389 2.680107 17 6 0 -5.271313 0.224616 0.946047 18 1 0 -5.275604 -0.532287 1.733683 19 1 0 -5.818114 1.091955 1.323648 20 1 0 -5.836037 -0.168160 0.097837 21 6 0 -4.389516 -2.226381 -1.127578 22 1 0 -3.753251 -3.048710 -1.496891 23 1 0 -4.782176 -2.537586 -0.160278 24 1 0 -5.184996 -2.110654 -1.867674 25 6 0 -2.634362 -1.647382 1.256971 26 1 0 -3.383692 -1.558775 2.047964 27 1 0 -2.745852 -2.658548 0.855336 28 6 0 -1.229349 -1.521470 1.876305 29 1 0 -1.127479 -0.548866 2.364991 30 1 0 -1.157694 -2.275717 2.669587 31 6 0 0.748191 -0.700054 0.640115 32 1 0 0.573915 0.234153 1.177780 33 6 0 -0.095027 -1.714760 0.896889 34 6 0 0.017566 -3.089195 0.297433 35 1 0 -0.830085 -3.320610 -0.361042 36 1 0 0.926066 -3.222385 -0.289807 37 1 0 0.014765 -3.851639 1.085146 38 6 0 1.957226 -0.682856 -0.243812 39 1 0 1.855338 0.127693 -0.977201 40 7 0 -5.953329 4.139495 0.697049 41 1 0 -4.525738 2.492243 -0.295156 42 1 0 2.044087 -1.609292 -0.815855 43 6 0 3.246390 -0.435632 0.564825 44 1 0 3.119819 0.467835 1.171034 45 1 0 3.378942 -1.269224 1.266964 46 6 0 4.484438 -0.299133 -0.286791 47 6 0 4.896939 -1.531593 -1.041413 48 1 0 5.899159 -1.459821 -1.461886 49 1 0 4.880704 -2.402501 -0.378507 50 1 0 4.208726 -1.746709 -1.865798 51 6 0 5.141788 0.871115 -0.315551 52 1 0 4.769460 1.686976 0.300642 53 6 0 6.367510 1.189306 -1.093257 54 1 0 6.258912 2.128354 -1.637138 55 1 0 6.650032 0.409831 -1.796957 56 17 0 7.791463 1.433709 0.001052 57 1 0 -6.866704 4.130417 0.253227 58 1 0 -6.118704 4.270634 1.688674 59 1 0 -5.487959 4.981783 0.374142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3831678 0.0729802 0.0678276 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4254280999 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 0.000019 -0.000008 Rot= 1.000000 -0.000036 -0.000008 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709321 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10767586D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73434068D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070262 0.000013321 -0.000006000 2 6 0.000036909 -0.000017163 0.000064610 3 6 0.000070398 0.000012651 -0.000010167 4 6 -0.000183094 -0.000040027 -0.000021361 5 6 -0.000113278 0.000000622 -0.000249382 6 6 -0.000029538 0.000365690 0.000386124 7 1 0.000061885 0.000038591 -0.000006541 8 1 0.000219251 0.000078270 0.000021193 9 1 -0.000043380 -0.000049986 -0.000081707 10 1 -0.000031795 -0.000039921 -0.000005645 11 1 0.000080772 0.000064302 0.000015546 12 1 -0.000279212 -0.000128502 -0.000009263 13 6 0.000063048 0.000155242 -0.000017916 14 1 -0.000155735 -0.000037790 0.000028496 15 1 0.000073713 -0.000119136 -0.000032155 16 1 0.000002715 -0.000001736 0.000043835 17 6 0.000246123 -0.000017416 0.000035802 18 1 0.000000917 -0.000114650 0.000131041 19 1 -0.000159497 0.000168523 0.000042077 20 1 -0.000098069 -0.000022973 -0.000179893 21 6 -0.000325330 0.000066223 -0.000076267 22 1 0.000145829 -0.000120706 -0.000050106 23 1 -0.000002267 0.000019902 -0.000028237 24 1 0.000085475 -0.000037665 0.000110877 25 6 -0.000000540 -0.000016719 -0.000009889 26 1 -0.000050219 0.000006690 0.000035735 27 1 0.000024417 -0.000016248 0.000033179 28 6 -0.000031016 -0.000004819 0.000016763 29 1 -0.000004996 0.000029002 0.000016495 30 1 -0.000009414 -0.000013741 0.000002863 31 6 -0.000019684 0.000113769 0.000136498 32 1 -0.000012189 -0.000109329 -0.000037975 33 6 0.000025478 -0.000059550 -0.000040683 34 6 -0.000051359 -0.000399181 -0.000106754 35 1 0.000395736 0.000078127 0.000323862 36 1 -0.000409633 0.000039474 0.000223826 37 1 0.000052649 0.000339679 -0.000445286 38 6 0.000071935 0.000024635 0.000022738 39 1 0.000016292 0.000041523 -0.000049245 40 7 -0.000288461 0.000056286 -0.001194230 41 1 0.000207179 -0.000177329 -0.000146028 42 1 0.000005169 -0.000068450 -0.000049671 43 6 0.000126991 0.000133852 0.000102159 44 1 -0.000005532 -0.000251586 -0.000120875 45 1 0.000016320 0.000111118 -0.000090195 46 6 -0.000051400 0.000011673 0.000044215 47 6 -0.000002622 0.000271065 0.000175877 48 1 0.000286404 0.000042007 -0.000086352 49 1 -0.000004680 -0.000236813 0.000216575 50 1 -0.000261572 -0.000042958 -0.000266758 51 6 -0.000115639 -0.000109885 0.000012502 52 1 -0.000014509 0.000039447 0.000028137 53 6 0.000013938 0.000094435 0.000057966 54 1 0.000008856 0.000055096 -0.000020610 55 1 0.000006982 -0.000148831 -0.000105128 56 17 0.000045899 0.000001692 0.000026624 57 1 0.000565300 -0.000013396 0.000400003 58 1 -0.000280713 0.000028106 0.000806510 59 1 0.000008531 -0.000084507 -0.000017805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194230 RMS 0.000177604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt419 Step number 1 out of a maximum of 20 Point Number: 419 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15656 NET REACTION COORDINATE UP TO THIS POINT = 65.79695 # OF POINTS ALONG THE PATH = 419 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856841 0.675438 0.589782 2 6 0 -2.875965 -0.612169 0.149868 3 6 0 -3.513280 -1.048253 -1.066103 4 6 0 -3.398526 -0.186292 -2.242944 5 6 0 -4.283717 1.070943 -1.896681 6 6 0 -3.851346 1.669760 -0.573542 7 1 0 -1.941293 -0.095189 -0.097371 8 1 0 -2.371492 0.162776 -2.380740 9 1 0 -3.764184 -0.662247 -3.154591 10 1 0 -4.156291 1.775277 -2.722080 11 1 0 -5.337882 0.781749 -1.886414 12 1 0 -2.847975 2.099124 -0.675520 13 6 0 -3.199194 1.306095 1.815256 14 1 0 -2.171562 1.616010 1.613314 15 1 0 -3.775940 2.197552 2.078759 16 1 0 -3.205119 0.641459 2.680973 17 6 0 -5.271887 0.224423 0.945836 18 1 0 -5.277101 -0.532959 1.733677 19 1 0 -5.820333 1.091967 1.322632 20 1 0 -5.835974 -0.167970 0.096221 21 6 0 -4.389113 -2.226436 -1.128230 22 1 0 -3.751821 -3.048635 -1.498075 23 1 0 -4.781652 -2.538052 -0.161100 24 1 0 -5.184568 -2.110568 -1.867660 25 6 0 -2.634910 -1.646754 1.258235 26 1 0 -3.383739 -1.556545 2.049702 27 1 0 -2.747947 -2.658220 0.857831 28 6 0 -1.229275 -1.522324 1.876850 29 1 0 -1.126853 -0.550380 2.366957 30 1 0 -1.157822 -2.277850 2.668964 31 6 0 0.749016 -0.699981 0.641526 32 1 0 0.575373 0.232904 1.181230 33 6 0 -0.095157 -1.714625 0.896554 34 6 0 0.016638 -3.087918 0.294823 35 1 0 -0.841359 -3.326147 -0.344905 36 1 0 0.912614 -3.213047 -0.310535 37 1 0 0.036820 -3.850075 1.080249 38 6 0 1.957761 -0.681574 -0.243478 39 1 0 1.856825 0.132081 -0.973772 40 7 0 -5.954120 4.139541 0.696736 41 1 0 -4.526077 2.492765 -0.296290 42 1 0 2.042308 -1.606143 -0.819108 43 6 0 3.248369 -0.439501 0.564681 44 1 0 3.122543 0.459962 1.175498 45 1 0 3.381435 -1.276335 1.262268 46 6 0 4.485446 -0.299815 -0.287242 47 6 0 4.901107 -1.532363 -1.039338 48 1 0 5.891436 -1.447880 -1.487307 49 1 0 4.917627 -2.396377 -0.365312 50 1 0 4.194235 -1.769527 -1.843301 51 6 0 5.140205 0.871776 -0.316140 52 1 0 4.766202 1.686898 0.300228 53 6 0 6.365988 1.192253 -1.093533 54 1 0 6.257835 2.133342 -1.634337 55 1 0 6.647436 0.414216 -1.800073 56 17 0 7.791176 1.432604 0.000479 57 1 0 -6.865934 4.129959 0.253136 58 1 0 -6.122900 4.268421 1.689954 59 1 0 -5.488528 4.982284 0.375889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3831488 0.0729709 0.0678204 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2774365540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000013 0.000019 0.000038 Rot= 1.000000 -0.000043 -0.000010 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709358 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10827384D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73473544D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092568 -0.000025322 -0.000011725 2 6 0.000008135 0.000024021 -0.000062875 3 6 -0.000076126 0.000015592 0.000005393 4 6 0.000202699 0.000100517 -0.000065090 5 6 0.000202795 0.000036011 0.000269826 6 6 0.000037661 -0.000345722 -0.000346508 7 1 -0.000052135 -0.000044740 0.000006835 8 1 -0.000320517 -0.000115740 -0.000011343 9 1 0.000069447 0.000083980 0.000146962 10 1 0.000019052 0.000034205 -0.000005023 11 1 -0.000150450 -0.000100626 -0.000031494 12 1 0.000219469 0.000109523 0.000005771 13 6 -0.000029950 -0.000134612 0.000059045 14 1 0.000121127 0.000063441 -0.000022165 15 1 -0.000059744 0.000067936 0.000027498 16 1 -0.000005354 0.000037138 -0.000037162 17 6 -0.000273581 0.000010410 -0.000014203 18 1 0.000017738 0.000112584 -0.000120713 19 1 0.000152543 -0.000171457 -0.000050674 20 1 0.000095135 0.000031373 0.000169821 21 6 0.000286191 -0.000086961 0.000055264 22 1 -0.000131092 0.000166859 0.000080645 23 1 0.000002407 -0.000018841 0.000018198 24 1 -0.000075853 0.000003930 -0.000131216 25 6 0.000004058 0.000021079 0.000019189 26 1 0.000030854 -0.000000388 -0.000019557 27 1 -0.000010467 0.000017071 -0.000017934 28 6 0.000025054 0.000010270 -0.000011441 29 1 0.000007398 -0.000025613 -0.000003772 30 1 0.000009145 0.000003660 0.000007321 31 6 -0.000039601 -0.000126442 -0.000004883 32 1 -0.000003173 0.000033942 0.000011128 33 6 0.000049570 0.000117153 -0.000005080 34 6 -0.000020401 0.000492750 0.000005759 35 1 -0.000373403 -0.000090104 -0.000259819 36 1 0.000396991 -0.000053199 -0.000276927 37 1 0.000014597 -0.000333452 0.000464862 38 6 -0.000058987 -0.000005573 0.000011518 39 1 -0.000009406 -0.000033756 0.000032826 40 7 0.000315723 -0.000052659 0.001066441 41 1 -0.000185648 0.000133226 0.000102842 42 1 -0.000010700 0.000026872 0.000017426 43 6 -0.000078451 -0.000190293 -0.000075827 44 1 0.000007704 0.000236052 0.000119619 45 1 -0.000020566 -0.000083384 0.000057869 46 6 0.000041330 -0.000060725 -0.000066877 47 6 0.000096500 -0.000420346 -0.000194468 48 1 -0.000410602 -0.000066098 0.000204989 49 1 -0.000021290 0.000339547 -0.000334606 50 1 0.000373068 0.000103180 0.000330509 51 6 0.000141748 0.000123564 -0.000076799 52 1 0.000011486 -0.000019491 -0.000015193 53 6 -0.000041074 -0.000046226 -0.000106749 54 1 -0.000014837 -0.000088050 0.000037398 55 1 -0.000020451 0.000182022 0.000128960 56 17 -0.000053337 -0.000047183 -0.000013891 57 1 -0.000544914 0.000021972 -0.000394949 58 1 0.000240229 -0.000038256 -0.000730294 59 1 -0.000015178 0.000065378 0.000055340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066441 RMS 0.000179639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt420 Step number 1 out of a maximum of 20 Point Number: 420 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15607 NET REACTION COORDINATE UP TO THIS POINT = 65.95302 # OF POINTS ALONG THE PATH = 420 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857751 0.675726 0.589720 2 6 0 -2.876007 -0.611233 0.150283 3 6 0 -3.512985 -1.047845 -1.065568 4 6 0 -3.398352 -0.186059 -2.242351 5 6 0 -4.283255 1.070880 -1.895850 6 6 0 -3.851405 1.669772 -0.573704 7 1 0 -1.941616 -0.094180 -0.096954 8 1 0 -2.372341 0.162078 -2.381608 9 1 0 -3.764681 -0.661887 -3.153129 10 1 0 -4.155890 1.775348 -2.721249 11 1 0 -5.337770 0.780384 -1.886450 12 1 0 -2.847735 2.100382 -0.674692 13 6 0 -3.200713 1.306856 1.815635 14 1 0 -2.172966 1.617994 1.613792 15 1 0 -3.778563 2.197764 2.079689 16 1 0 -3.205981 0.641843 2.680848 17 6 0 -5.272779 0.224339 0.945444 18 1 0 -5.277095 -0.532755 1.732884 19 1 0 -5.820405 1.091381 1.322831 20 1 0 -5.836741 -0.168474 0.096633 21 6 0 -4.388236 -2.226264 -1.127919 22 1 0 -3.751672 -3.047860 -1.498516 23 1 0 -4.780830 -2.538517 -0.160926 24 1 0 -5.184019 -2.110116 -1.867889 25 6 0 -2.634921 -1.645242 1.259131 26 1 0 -3.382112 -1.552848 2.051836 27 1 0 -2.751008 -2.656669 0.859755 28 6 0 -1.228202 -1.523078 1.875807 29 1 0 -1.124471 -0.552071 2.367472 30 1 0 -1.156346 -2.279801 2.666820 31 6 0 0.748766 -0.699186 0.640354 32 1 0 0.574579 0.233068 1.180974 33 6 0 -0.095009 -1.714081 0.894106 34 6 0 0.018809 -3.087624 0.293773 35 1 0 -0.858121 -3.343780 -0.314323 36 1 0 0.896158 -3.202111 -0.342288 37 1 0 0.078438 -3.845573 1.083572 38 6 0 1.957966 -0.679602 -0.243756 39 1 0 1.858473 0.136197 -0.971686 40 7 0 -5.955388 4.138533 0.697392 41 1 0 -4.527725 2.492297 -0.295803 42 1 0 2.042231 -1.602715 -0.821809 43 6 0 3.248636 -0.441338 0.565634 44 1 0 3.124710 0.458004 1.178340 45 1 0 3.379935 -1.280112 1.261544 46 6 0 4.486180 -0.301472 -0.286348 47 6 0 4.903083 -1.533208 -1.039466 48 1 0 5.899426 -1.452735 -1.471637 49 1 0 4.904118 -2.400586 -0.371940 50 1 0 4.207732 -1.760023 -1.854565 51 6 0 5.139989 0.870850 -0.315812 52 1 0 4.765458 1.685542 0.300732 53 6 0 6.364674 1.193107 -1.093440 54 1 0 6.255100 2.135015 -1.631987 55 1 0 6.646472 0.417612 -1.801629 56 17 0 7.790379 1.431867 0.000230 57 1 0 -6.866861 4.131889 0.249423 58 1 0 -6.125008 4.268477 1.688598 59 1 0 -5.486973 4.980584 0.377886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3832686 0.0729715 0.0678217 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3186839127 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000043 0.000052 0.000026 Rot= 1.000000 -0.000050 -0.000012 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709553 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11045365D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73475380D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137128 0.000077486 0.000060820 2 6 -0.000066256 -0.000070191 0.000072455 3 6 0.000056935 -0.000021549 0.000057304 4 6 -0.000218119 -0.000083657 0.000091562 5 6 -0.000301007 -0.000077167 -0.000265424 6 6 -0.000069274 0.000289984 0.000271025 7 1 0.000032755 0.000044075 -0.000011260 8 1 0.000352126 0.000133916 0.000012106 9 1 -0.000074969 -0.000077091 -0.000171660 10 1 -0.000029220 -0.000019679 -0.000010584 11 1 0.000239841 0.000135755 0.000044139 12 1 -0.000195115 -0.000085092 0.000004376 13 6 0.000080215 0.000037038 -0.000103734 14 1 -0.000153295 -0.000023653 0.000021068 15 1 0.000039793 -0.000072834 -0.000038071 16 1 0.000006760 -0.000013144 0.000067759 17 6 0.000197381 0.000023007 -0.000004837 18 1 -0.000004984 -0.000120053 0.000130742 19 1 -0.000117633 0.000116460 0.000027252 20 1 -0.000073053 -0.000019980 -0.000127073 21 6 -0.000317477 0.000128749 -0.000095777 22 1 0.000124658 -0.000091720 -0.000019242 23 1 0.000007392 0.000009337 -0.000042080 24 1 0.000172348 -0.000027249 0.000181473 25 6 0.000008346 -0.000001716 0.000015004 26 1 0.000005335 -0.000012069 -0.000013226 27 1 -0.000000827 -0.000021813 0.000002901 28 6 -0.000003994 -0.000035665 0.000004004 29 1 -0.000003390 0.000004835 -0.000005578 30 1 -0.000000222 0.000003315 -0.000024082 31 6 0.000113366 0.000121638 -0.000093898 32 1 0.000013849 0.000044724 0.000001243 33 6 -0.000109123 -0.000131517 0.000022152 34 6 0.000040509 -0.000401846 0.000015215 35 1 0.000251381 0.000069306 0.000157126 36 1 -0.000253640 0.000044722 0.000227326 37 1 -0.000045849 0.000239743 -0.000348605 38 6 0.000042246 0.000024030 -0.000032123 39 1 -0.000001829 0.000011197 -0.000007383 40 7 -0.000311892 0.000162824 -0.001157002 41 1 0.000163279 -0.000125781 -0.000089389 42 1 0.000017240 0.000033258 0.000020960 43 6 0.000076873 0.000118582 0.000050540 44 1 -0.000019857 -0.000195832 -0.000117557 45 1 0.000011840 0.000061923 -0.000026227 46 6 -0.000008318 0.000058873 0.000064532 47 6 -0.000050785 0.000371860 0.000158533 48 1 0.000379062 0.000024491 -0.000162726 49 1 -0.000043225 -0.000304149 0.000275374 50 1 -0.000275510 -0.000067175 -0.000289208 51 6 -0.000189879 -0.000114433 0.000108930 52 1 -0.000011617 0.000001680 0.000009922 53 6 0.000015165 0.000114605 0.000124420 54 1 0.000024163 0.000086178 -0.000044624 55 1 0.000027341 -0.000210997 -0.000146289 56 17 0.000000168 0.000000835 -0.000004417 57 1 0.000631232 -0.000012218 0.000442478 58 1 -0.000269208 0.000011157 0.000689499 59 1 -0.000049158 -0.000167313 0.000019836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157002 RMS 0.000174506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt421 Step number 1 out of a maximum of 20 Point Number: 421 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15382 NET REACTION COORDINATE UP TO THIS POINT = 66.10684 # OF POINTS ALONG THE PATH = 421 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856892 0.675754 0.590295 2 6 0 -2.875750 -0.611599 0.150489 3 6 0 -3.512792 -1.047461 -1.065527 4 6 0 -3.397828 -0.185161 -2.242217 5 6 0 -4.283648 1.071636 -1.896142 6 6 0 -3.851764 1.670318 -0.572803 7 1 0 -1.941379 -0.094201 -0.096767 8 1 0 -2.370681 0.164381 -2.379380 9 1 0 -3.762801 -0.661013 -3.154335 10 1 0 -4.156276 1.776262 -2.721329 11 1 0 -5.337476 0.782319 -1.885900 12 1 0 -2.848558 2.100564 -0.674271 13 6 0 -3.199381 1.306259 1.815703 14 1 0 -2.171999 1.617106 1.613724 15 1 0 -3.776939 2.197208 2.079634 16 1 0 -3.204506 0.641393 2.681174 17 6 0 -5.271779 0.224062 0.946216 18 1 0 -5.276603 -0.533624 1.733775 19 1 0 -5.820527 1.091137 1.323291 20 1 0 -5.835590 -0.168402 0.096587 21 6 0 -4.388167 -2.225670 -1.128157 22 1 0 -3.750815 -3.047204 -1.499161 23 1 0 -4.780076 -2.538408 -0.161182 24 1 0 -5.183899 -2.109238 -1.866964 25 6 0 -2.634173 -1.646158 1.258586 26 1 0 -3.381267 -1.554723 2.051383 27 1 0 -2.749843 -2.657471 0.858613 28 6 0 -1.227469 -1.523271 1.874968 29 1 0 -1.123973 -0.551921 2.365967 30 1 0 -1.155102 -2.279484 2.666261 31 6 0 0.747560 -0.698906 0.635733 32 1 0 0.571874 0.235160 1.173229 33 6 0 -0.094387 -1.714877 0.893406 34 6 0 0.021389 -3.089970 0.296697 35 1 0 -0.853357 -3.347160 -0.313014 36 1 0 0.899989 -3.204554 -0.336388 37 1 0 0.079066 -3.846242 1.086831 38 6 0 1.957840 -0.679647 -0.246878 39 1 0 1.858741 0.135019 -0.976103 40 7 0 -5.956830 4.138331 0.698401 41 1 0 -4.527139 2.492819 -0.295203 42 1 0 2.044949 -1.603330 -0.823238 43 6 0 3.246201 -0.438414 0.565028 44 1 0 3.119379 0.461571 1.175053 45 1 0 3.376734 -1.275247 1.263238 46 6 0 4.484852 -0.299895 -0.284462 47 6 0 4.900142 -1.531587 -1.039133 48 1 0 5.911450 -1.466540 -1.440817 49 1 0 4.863777 -2.406739 -0.381365 50 1 0 4.224537 -1.735751 -1.877836 51 6 0 5.139662 0.871546 -0.313587 52 1 0 4.766130 1.687265 0.302136 53 6 0 6.364913 1.189844 -1.092635 54 1 0 6.256858 2.129685 -1.635700 55 1 0 6.644755 0.409693 -1.797767 56 17 0 7.791009 1.431609 -0.000263 57 1 0 -6.868300 4.128898 0.254432 58 1 0 -6.126290 4.266428 1.691624 59 1 0 -5.491256 4.981243 0.378494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3833180 0.0729801 0.0678281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3689843877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000015 -0.000031 0.000022 Rot= 1.000000 -0.000071 -0.000010 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709564 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11084177D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73462051D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142738 -0.000095318 -0.000038016 2 6 0.000061057 0.000116736 -0.000084554 3 6 0.000012148 0.000083287 -0.000077985 4 6 0.000254178 0.000113811 -0.000118691 5 6 0.000407773 0.000113135 0.000283033 6 6 0.000078996 -0.000231569 -0.000288779 7 1 -0.000020413 -0.000045314 0.000006022 8 1 -0.000432339 -0.000161466 -0.000001689 9 1 0.000089613 0.000100075 0.000223127 10 1 0.000014537 0.000017231 0.000000629 11 1 -0.000329480 -0.000171387 -0.000053884 12 1 0.000135061 0.000056666 -0.000010545 13 6 -0.000044530 0.000000815 0.000118263 14 1 0.000095993 0.000057773 -0.000031520 15 1 0.000000248 0.000016852 0.000031098 16 1 -0.000014791 0.000013916 -0.000005341 17 6 -0.000193731 -0.000023787 0.000033594 18 1 0.000020921 0.000116126 -0.000115061 19 1 0.000104275 -0.000110230 -0.000028631 20 1 0.000057947 0.000020775 0.000111883 21 6 0.000267588 -0.000149609 0.000097735 22 1 -0.000110066 0.000130642 0.000050907 23 1 -0.000019562 -0.000014805 0.000036304 24 1 -0.000161452 -0.000009051 -0.000208179 25 6 -0.000015912 -0.000010326 -0.000012815 26 1 -0.000035497 0.000009175 0.000030434 27 1 0.000022226 0.000017108 0.000006146 28 6 0.000026457 0.000022553 -0.000016619 29 1 -0.000002850 0.000010513 0.000002469 30 1 -0.000007860 -0.000022398 0.000040517 31 6 -0.000185568 -0.000080308 0.000125984 32 1 -0.000016003 -0.000117715 -0.000028419 33 6 0.000170283 0.000116998 -0.000087394 34 6 -0.000015509 0.000238054 -0.000039839 35 1 -0.000057577 -0.000013101 -0.000085970 36 1 0.000124346 -0.000053309 -0.000089108 37 1 0.000013102 -0.000125872 0.000181004 38 6 -0.000042797 0.000038421 0.000028925 39 1 0.000004440 0.000001717 -0.000024696 40 7 0.000343235 -0.000164678 0.001196899 41 1 -0.000147563 0.000088994 0.000069934 42 1 -0.000022304 -0.000112645 -0.000056301 43 6 -0.000064405 -0.000110810 -0.000030904 44 1 0.000019449 0.000174653 0.000100125 45 1 -0.000005108 -0.000026710 0.000000216 46 6 -0.000005669 -0.000079086 -0.000045971 47 6 0.000045446 -0.000235536 -0.000067958 48 1 -0.000255479 0.000026300 0.000100960 49 1 0.000057934 0.000181069 -0.000153072 50 1 0.000102468 0.000035484 0.000147153 51 6 0.000218727 0.000096662 -0.000102577 52 1 0.000015934 0.000013525 0.000000050 53 6 -0.000019426 -0.000148295 -0.000132248 54 1 -0.000017870 -0.000105287 0.000048611 55 1 -0.000029380 0.000251741 0.000185048 56 17 -0.000004458 -0.000021468 -0.000020073 57 1 -0.000654403 0.000015727 -0.000470324 58 1 0.000261617 -0.000039280 -0.000742100 59 1 0.000048743 0.000182829 0.000012190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196899 RMS 0.000169523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt422 Step number 1 out of a maximum of 20 Point Number: 422 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15259 NET REACTION COORDINATE UP TO THIS POINT = 66.25942 # OF POINTS ALONG THE PATH = 422 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857816 0.675393 0.590448 2 6 0 -2.875458 -0.610704 0.149640 3 6 0 -3.512421 -1.046733 -1.066593 4 6 0 -3.398497 -0.184090 -2.242640 5 6 0 -4.283878 1.072243 -1.894839 6 6 0 -3.852088 1.670317 -0.572246 7 1 0 -1.941147 -0.093238 -0.097280 8 1 0 -2.372684 0.164587 -2.381796 9 1 0 -3.764894 -0.659361 -3.153607 10 1 0 -4.156984 1.777334 -2.719755 11 1 0 -5.338428 0.781249 -1.885613 12 1 0 -2.848671 2.101052 -0.673297 13 6 0 -3.200996 1.306110 1.816883 14 1 0 -2.173635 1.618061 1.614997 15 1 0 -3.779179 2.196284 2.081820 16 1 0 -3.205785 0.640318 2.681653 17 6 0 -5.272574 0.223206 0.946077 18 1 0 -5.276549 -0.534148 1.733302 19 1 0 -5.820771 1.089963 1.323704 20 1 0 -5.836397 -0.169526 0.096995 21 6 0 -4.387029 -2.225842 -1.129509 22 1 0 -3.749580 -3.047032 -1.499842 23 1 0 -4.779770 -2.538454 -0.162647 24 1 0 -5.182685 -2.110313 -1.869862 25 6 0 -2.633874 -1.645929 1.257366 26 1 0 -3.382535 -1.556325 2.049142 27 1 0 -2.746502 -2.657150 0.856378 28 6 0 -1.228094 -1.521308 1.875475 29 1 0 -1.125332 -0.548678 2.364204 30 1 0 -1.156673 -2.275738 2.668766 31 6 0 0.747922 -0.699706 0.637345 32 1 0 0.572175 0.234374 1.173980 33 6 0 -0.094102 -1.714973 0.895235 34 6 0 0.020723 -3.090054 0.298268 35 1 0 -0.836410 -3.332700 -0.341818 36 1 0 0.918067 -3.216159 -0.305824 37 1 0 0.041689 -3.849291 1.087592 38 6 0 1.957695 -0.682492 -0.246097 39 1 0 1.856915 0.127984 -0.979984 40 7 0 -5.958960 4.136187 0.700255 41 1 0 -4.528446 2.492491 -0.293951 42 1 0 2.045219 -1.609484 -0.817966 43 6 0 3.246024 -0.435270 0.564080 44 1 0 3.118707 0.467804 1.170337 45 1 0 3.377997 -1.268900 1.265938 46 6 0 4.484622 -0.299147 -0.286165 47 6 0 4.896528 -1.531029 -1.042303 48 1 0 5.909004 -1.468530 -1.440107 49 1 0 4.854576 -2.407594 -0.387497 50 1 0 4.222900 -1.729348 -1.883699 51 6 0 5.142683 0.870685 -0.314703 52 1 0 4.771154 1.687138 0.301376 53 6 0 6.368225 1.187346 -1.093123 54 1 0 6.259831 2.125680 -1.638200 55 1 0 6.649905 0.406882 -1.795893 56 17 0 7.792751 1.432195 0.000322 57 1 0 -6.871585 4.127621 0.254640 58 1 0 -6.126374 4.265370 1.692003 59 1 0 -5.493252 4.979615 0.379977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3833692 0.0729546 0.0678127 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3189516000 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000111 -0.000029 -0.000059 Rot= 1.000000 -0.000065 -0.000009 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709608 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11018448D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73346246D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181000 0.000117671 0.000109517 2 6 -0.000142484 -0.000142691 0.000036022 3 6 -0.000023325 -0.000109523 0.000149109 4 6 -0.000217896 -0.000056162 0.000096351 5 6 -0.000419723 -0.000123995 -0.000251537 6 6 -0.000085302 0.000173082 0.000192399 7 1 -0.000007002 0.000039376 -0.000005206 8 1 0.000365938 0.000151155 -0.000002668 9 1 -0.000081486 -0.000081305 -0.000211800 10 1 -0.000019803 -0.000004566 -0.000011998 11 1 0.000342518 0.000158865 0.000053580 12 1 -0.000090153 -0.000027974 0.000012568 13 6 0.000058930 -0.000172234 -0.000123722 14 1 -0.000072936 -0.000008050 0.000026463 15 1 -0.000046230 0.000031185 -0.000027687 16 1 0.000022912 0.000027095 -0.000000160 17 6 0.000102601 0.000043269 -0.000044422 18 1 -0.000009604 -0.000109238 0.000111664 19 1 -0.000058309 0.000045856 0.000002134 20 1 -0.000040924 -0.000010089 -0.000064897 21 6 -0.000265262 0.000167153 -0.000141816 22 1 0.000082933 -0.000041043 0.000011463 23 1 0.000025818 0.000013997 -0.000058951 24 1 0.000232472 -0.000017087 0.000229918 25 6 0.000019113 0.000034328 0.000020643 26 1 0.000054205 -0.000014681 -0.000056242 27 1 -0.000030333 -0.000022172 -0.000018735 28 6 -0.000009170 -0.000025398 0.000017370 29 1 0.000003734 -0.000037256 -0.000002755 30 1 0.000015396 0.000039527 -0.000052911 31 6 0.000161808 -0.000007100 -0.000156924 32 1 0.000023448 0.000133914 0.000049232 33 6 -0.000164681 -0.000075221 0.000100620 34 6 0.000014293 0.000016221 0.000086089 35 1 -0.000133846 -0.000014010 -0.000032456 36 1 0.000091984 0.000012460 -0.000078419 37 1 -0.000015756 -0.000042475 0.000040341 38 6 0.000012835 -0.000086939 -0.000050197 39 1 -0.000012493 -0.000034512 0.000061646 40 7 -0.000272577 0.000262132 -0.001126032 41 1 0.000100773 -0.000077503 -0.000048341 42 1 0.000019830 0.000172177 0.000095170 43 6 0.000016009 0.000100493 0.000005926 44 1 -0.000011269 -0.000118626 -0.000071415 45 1 0.000001612 0.000004334 0.000008888 46 6 0.000013462 0.000081973 0.000024562 47 6 -0.000081972 0.000066436 -0.000035518 48 1 0.000055217 -0.000013624 -0.000071268 49 1 0.000017020 -0.000025135 0.000028985 50 1 0.000029795 -0.000035526 0.000034621 51 6 -0.000161142 -0.000063604 0.000089799 52 1 -0.000007790 -0.000032578 -0.000012684 53 6 0.000039031 0.000112654 0.000115267 54 1 0.000018397 0.000086270 -0.000031169 55 1 0.000023992 -0.000213000 -0.000168448 56 17 0.000059281 0.000020553 0.000027089 57 1 0.000645261 -0.000001761 0.000437335 58 1 -0.000260469 0.000003251 0.000638233 59 1 -0.000109678 -0.000270353 0.000045380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126032 RMS 0.000155746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt423 Step number 1 out of a maximum of 20 Point Number: 423 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15208 NET REACTION COORDINATE UP TO THIS POINT = 66.41150 # OF POINTS ALONG THE PATH = 423 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.857508 0.674946 0.590495 2 6 0 -2.876114 -0.611749 0.149492 3 6 0 -3.512782 -1.046951 -1.066810 4 6 0 -3.397978 -0.183755 -2.242981 5 6 0 -4.284429 1.072331 -1.895638 6 6 0 -3.852658 1.670326 -0.571920 7 1 0 -1.942037 -0.093704 -0.097359 8 1 0 -2.371042 0.166567 -2.379972 9 1 0 -3.762817 -0.658848 -3.155657 10 1 0 -4.157553 1.777707 -2.720285 11 1 0 -5.337915 0.782504 -1.885178 12 1 0 -2.849529 2.101321 -0.672957 13 6 0 -3.200621 1.304830 1.816395 14 1 0 -2.173301 1.616787 1.614938 15 1 0 -3.779120 2.195334 2.080935 16 1 0 -3.205371 0.639365 2.681200 17 6 0 -5.272337 0.222359 0.945835 18 1 0 -5.277164 -0.535754 1.733007 19 1 0 -5.821338 1.088984 1.323339 20 1 0 -5.835963 -0.169879 0.096043 21 6 0 -4.387562 -2.225275 -1.130005 22 1 0 -3.749677 -3.046787 -1.499912 23 1 0 -4.780061 -2.537854 -0.163244 24 1 0 -5.182570 -2.109411 -1.869468 25 6 0 -2.633871 -1.647072 1.256665 26 1 0 -3.383408 -1.559485 2.047495 27 1 0 -2.744646 -2.658211 0.854574 28 6 0 -1.229011 -1.520366 1.876107 29 1 0 -1.127603 -0.547614 2.364637 30 1 0 -1.157024 -2.274263 2.669533 31 6 0 0.749125 -0.699165 0.640020 32 1 0 0.575226 0.235216 1.177672 33 6 0 -0.094568 -1.713638 0.896841 34 6 0 0.017532 -3.087851 0.296875 35 1 0 -0.828580 -3.316943 -0.364140 36 1 0 0.927513 -3.222134 -0.287712 37 1 0 0.010822 -3.850839 1.083643 38 6 0 1.958015 -0.682223 -0.244213 39 1 0 1.855964 0.128501 -0.977293 40 7 0 -5.959642 4.135661 0.701154 41 1 0 -4.528676 2.492342 -0.293773 42 1 0 2.044646 -1.608248 -0.816454 43 6 0 3.247444 -0.435380 0.563980 44 1 0 3.120594 0.467204 1.170408 45 1 0 3.380302 -1.268973 1.265747 46 6 0 4.485149 -0.298821 -0.287634 47 6 0 4.897572 -1.531698 -1.041507 48 1 0 5.897081 -1.457953 -1.468523 49 1 0 4.888434 -2.400888 -0.375876 50 1 0 4.204995 -1.751766 -1.861084 51 6 0 5.142578 0.871249 -0.316405 52 1 0 4.770386 1.687278 0.299607 53 6 0 6.369003 1.188450 -1.094081 54 1 0 6.261910 2.127752 -1.638225 55 1 0 6.650125 0.407610 -1.797918 56 17 0 7.793427 1.431540 0.000224 57 1 0 -6.871629 4.124980 0.258621 58 1 0 -6.127920 4.262796 1.694793 59 1 0 -5.495821 4.979106 0.380873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3834548 0.0729406 0.0678057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3171582478 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 0.000006 0.000019 Rot= 1.000000 -0.000047 -0.000006 -0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709213 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10701117D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73456470D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191720 -0.000145228 -0.000107961 2 6 0.000149071 0.000174500 -0.000046197 3 6 0.000059444 0.000182397 -0.000207301 4 6 0.000221898 0.000101209 -0.000113095 5 6 0.000552878 0.000172042 0.000291328 6 6 0.000077932 -0.000124890 -0.000272258 7 1 0.000025745 -0.000031321 0.000006706 8 1 -0.000450135 -0.000182896 0.000019026 9 1 0.000105157 0.000106474 0.000288678 10 1 0.000001462 0.000003339 0.000002226 11 1 -0.000446658 -0.000200607 -0.000076068 12 1 0.000025083 -0.000000049 -0.000009577 13 6 -0.000037547 0.000245247 0.000105516 14 1 -0.000009448 0.000028737 -0.000027204 15 1 0.000104009 -0.000127320 -0.000005106 16 1 -0.000028160 -0.000047868 0.000083403 17 6 -0.000149862 -0.000032538 0.000070802 18 1 0.000042309 0.000126857 -0.000119890 19 1 0.000065581 -0.000071052 -0.000015926 20 1 0.000057065 0.000023042 0.000073563 21 6 0.000232153 -0.000224307 0.000139546 22 1 -0.000077766 0.000094804 0.000029271 23 1 -0.000032294 -0.000026988 0.000060635 24 1 -0.000230989 -0.000007701 -0.000263372 25 6 -0.000034838 -0.000071199 -0.000044941 26 1 -0.000062860 0.000018714 0.000075395 27 1 0.000033593 0.000027293 0.000029864 28 6 -0.000004139 0.000056319 -0.000012278 29 1 -0.000001186 0.000030800 -0.000000359 30 1 -0.000014509 -0.000071467 0.000053197 31 6 -0.000122112 0.000065755 0.000203333 32 1 -0.000012096 -0.000159468 -0.000056843 33 6 0.000153336 0.000064749 -0.000079097 34 6 -0.000054371 -0.000277401 -0.000163182 35 1 0.000338843 0.000033968 0.000233149 36 1 -0.000387279 0.000032419 0.000193904 37 1 0.000074549 0.000230990 -0.000303936 38 6 0.000017655 0.000099258 0.000107952 39 1 0.000021854 0.000072104 -0.000079275 40 7 0.000324116 -0.000353889 0.001384278 41 1 -0.000074079 0.000021148 0.000046343 42 1 -0.000024802 -0.000220003 -0.000128252 43 6 0.000015904 -0.000068208 -0.000008362 44 1 0.000015556 0.000083249 0.000064020 45 1 0.000003869 -0.000008941 -0.000016188 46 6 -0.000019279 -0.000079170 -0.000030438 47 6 0.000080405 0.000135261 0.000123463 48 1 0.000153358 0.000043352 -0.000016696 49 1 -0.000012383 -0.000152494 0.000143639 50 1 -0.000201940 -0.000011375 -0.000195546 51 6 0.000169344 0.000047919 -0.000116999 52 1 -0.000007263 0.000052977 0.000030254 53 6 -0.000016028 -0.000147326 -0.000162062 54 1 -0.000022964 -0.000090704 0.000039818 55 1 -0.000028358 0.000259956 0.000191664 56 17 -0.000040645 -0.000049660 -0.000025604 57 1 -0.000767974 0.000010840 -0.000536293 58 1 0.000299517 -0.000019046 -0.000829458 59 1 0.000141997 0.000357401 -0.000021211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384278 RMS 0.000200319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt424 Step number 1 out of a maximum of 20 Point Number: 424 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15735 NET REACTION COORDINATE UP TO THIS POINT = 66.56885 # OF POINTS ALONG THE PATH = 424 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.858596 0.675301 0.590131 2 6 0 -2.875699 -0.610430 0.149661 3 6 0 -3.512186 -1.046575 -1.066762 4 6 0 -3.398341 -0.183745 -2.242608 5 6 0 -4.284347 1.072299 -1.895289 6 6 0 -3.853017 1.670425 -0.572526 7 1 0 -1.941391 -0.092551 -0.096717 8 1 0 -2.372486 0.165464 -2.381251 9 1 0 -3.764177 -0.659300 -3.153702 10 1 0 -4.157483 1.777333 -2.720229 11 1 0 -5.338845 0.781014 -1.886386 12 1 0 -2.849811 2.101208 -0.673477 13 6 0 -3.202175 1.305852 1.816746 14 1 0 -2.174790 1.617317 1.615178 15 1 0 -3.779996 2.196182 2.081118 16 1 0 -3.207541 0.640149 2.681742 17 6 0 -5.273291 0.222823 0.945400 18 1 0 -5.277173 -0.534510 1.732616 19 1 0 -5.821858 1.089462 1.322886 20 1 0 -5.836750 -0.170044 0.096079 21 6 0 -4.386644 -2.225980 -1.129928 22 1 0 -3.748937 -3.047176 -1.500035 23 1 0 -4.779670 -2.538568 -0.163186 24 1 0 -5.182071 -2.110483 -1.870442 25 6 0 -2.634384 -1.645691 1.257431 26 1 0 -3.383195 -1.556156 2.049047 27 1 0 -2.747028 -2.656865 0.856374 28 6 0 -1.228796 -1.521249 1.876208 29 1 0 -1.126442 -0.549369 2.366384 30 1 0 -1.157435 -2.276938 2.668280 31 6 0 0.749808 -0.699054 0.641529 32 1 0 0.576420 0.233500 1.181691 33 6 0 -0.094640 -1.713487 0.895946 34 6 0 0.016781 -3.086851 0.294066 35 1 0 -0.841276 -3.325151 -0.345655 36 1 0 0.912689 -3.212288 -0.311368 37 1 0 0.036962 -3.848955 1.079808 38 6 0 1.958461 -0.680808 -0.243541 39 1 0 1.857740 0.132936 -0.973823 40 7 0 -5.960039 4.135106 0.701956 41 1 0 -4.529362 2.492231 -0.294082 42 1 0 2.042278 -1.605610 -0.819275 43 6 0 3.249440 -0.439345 0.564285 44 1 0 3.124670 0.460788 1.175057 45 1 0 3.382152 -1.276275 1.262025 46 6 0 4.486556 -0.300274 -0.288107 47 6 0 4.901936 -1.533034 -1.039945 48 1 0 5.890675 -1.447460 -1.490988 49 1 0 4.921791 -2.396125 -0.365041 50 1 0 4.192995 -1.772167 -1.841365 51 6 0 5.141712 0.871192 -0.317339 52 1 0 4.767956 1.686450 0.299092 53 6 0 6.367331 1.191886 -1.094426 54 1 0 6.259005 2.133429 -1.634004 55 1 0 6.649243 0.415408 -1.801608 56 17 0 7.792452 1.430707 -0.000009 57 1 0 -6.871592 4.126774 0.254159 58 1 0 -6.129966 4.263429 1.693393 59 1 0 -5.493638 4.979063 0.383586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3834554 0.0729361 0.0678012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2420058561 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000027 0.000032 0.000017 Rot= 1.000000 -0.000033 -0.000011 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709405 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10893769D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73449462D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148350 0.000129664 0.000071177 2 6 -0.000104990 -0.000167646 0.000032704 3 6 -0.000088877 -0.000152560 0.000201446 4 6 -0.000146432 -0.000033066 0.000020311 5 6 -0.000441704 -0.000157720 -0.000208196 6 6 -0.000059171 -0.000005172 0.000189955 7 1 -0.000042068 0.000011443 -0.000007702 8 1 0.000276060 0.000117056 -0.000013225 9 1 -0.000062166 -0.000054123 -0.000203081 10 1 -0.000004335 0.000009048 -0.000014368 11 1 0.000360251 0.000149849 0.000057655 12 1 0.000017270 0.000028593 0.000012607 13 6 0.000054572 -0.000284455 -0.000066711 14 1 0.000042277 0.000026834 0.000020117 15 1 -0.000122701 0.000133209 0.000021186 16 1 0.000017847 0.000076854 -0.000075006 17 6 0.000062201 0.000039873 -0.000076382 18 1 -0.000025406 -0.000121995 0.000117672 19 1 -0.000036563 0.000026595 -0.000005737 20 1 -0.000036146 -0.000004847 -0.000031011 21 6 -0.000156746 0.000197715 -0.000144808 22 1 0.000049929 -0.000000108 0.000027329 23 1 0.000028883 0.000013787 -0.000051078 24 1 0.000207520 -0.000018118 0.000200761 25 6 0.000046488 0.000069545 0.000055383 26 1 0.000040256 -0.000008078 -0.000053832 27 1 -0.000020348 -0.000021019 -0.000015653 28 6 0.000003510 -0.000049916 -0.000003540 29 1 0.000005714 -0.000001573 0.000011635 30 1 0.000011152 0.000039087 -0.000023136 31 6 0.000033426 -0.000104738 -0.000052256 32 1 -0.000007831 0.000093976 0.000029927 33 6 -0.000043398 -0.000006935 0.000017292 34 6 -0.000011119 0.000442264 0.000074017 35 1 -0.000350884 -0.000067098 -0.000221191 36 1 0.000392559 -0.000045491 -0.000261558 37 1 0.000007837 -0.000261078 0.000365119 38 6 -0.000025192 -0.000074216 -0.000062605 39 1 -0.000014249 -0.000056080 0.000048576 40 7 -0.000209786 0.000368932 -0.001153235 41 1 0.000006973 0.000026136 -0.000025632 42 1 0.000014815 0.000147552 0.000074220 43 6 0.000001363 -0.000040355 0.000007902 44 1 -0.000011780 -0.000002912 -0.000007415 45 1 -0.000012966 -0.000005151 0.000011122 46 6 0.000033793 -0.000000439 -0.000024761 47 6 0.000058825 -0.000334257 -0.000185788 48 1 -0.000354862 -0.000060736 0.000183133 49 1 -0.000020471 0.000268991 -0.000276148 50 1 0.000345480 0.000085542 0.000279705 51 6 -0.000063165 0.000026492 0.000035394 52 1 0.000007809 -0.000048126 -0.000029125 53 6 -0.000011394 0.000150546 0.000100877 54 1 0.000014522 0.000046687 -0.000018965 55 1 0.000006271 -0.000148660 -0.000106071 56 17 -0.000021334 -0.000013707 0.000003139 57 1 0.000641471 0.000008895 0.000426273 58 1 -0.000253422 -0.000001984 0.000641147 59 1 -0.000177919 -0.000382807 0.000080434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153235 RMS 0.000176989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt425 Step number 1 out of a maximum of 20 Point Number: 425 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15510 NET REACTION COORDINATE UP TO THIS POINT = 66.72395 # OF POINTS ALONG THE PATH = 425 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.858604 0.675614 0.590590 2 6 0 -2.876272 -0.610870 0.150504 3 6 0 -3.512201 -1.046583 -1.066026 4 6 0 -3.397086 -0.183637 -2.242470 5 6 0 -4.284244 1.072039 -1.895841 6 6 0 -3.853606 1.670622 -0.572035 7 1 0 -1.942342 -0.092599 -0.096096 8 1 0 -2.370397 0.166819 -2.379265 9 1 0 -3.761300 -0.659123 -3.155086 10 1 0 -4.157170 1.777413 -2.720509 11 1 0 -5.337611 0.781500 -1.886032 12 1 0 -2.850585 2.102442 -0.672501 13 6 0 -3.202352 1.306286 1.816630 14 1 0 -2.174836 1.618522 1.615528 15 1 0 -3.781414 2.196759 2.080807 16 1 0 -3.207217 0.641055 2.681517 17 6 0 -5.273368 0.222387 0.945424 18 1 0 -5.278300 -0.535923 1.732470 19 1 0 -5.822747 1.088815 1.322801 20 1 0 -5.836553 -0.169836 0.095383 21 6 0 -4.386862 -2.224892 -1.129841 22 1 0 -3.749133 -3.045969 -1.500745 23 1 0 -4.779269 -2.538231 -0.163262 24 1 0 -5.182164 -2.108512 -1.869129 25 6 0 -2.634515 -1.645148 1.258803 26 1 0 -3.381735 -1.553461 2.051447 27 1 0 -2.750283 -2.656558 0.859114 28 6 0 -1.227902 -1.522301 1.875382 29 1 0 -1.124483 -0.551054 2.366800 30 1 0 -1.155685 -2.278688 2.666594 31 6 0 0.749345 -0.698418 0.639921 32 1 0 0.575316 0.234216 1.180288 33 6 0 -0.094689 -1.713196 0.893733 34 6 0 0.019141 -3.086465 0.293171 35 1 0 -0.858428 -3.342781 -0.314103 36 1 0 0.896094 -3.200532 -0.343679 37 1 0 0.079746 -3.844477 1.082801 38 6 0 1.958483 -0.678915 -0.244307 39 1 0 1.858770 0.136957 -0.972021 40 7 0 -5.960976 4.135247 0.701719 41 1 0 -4.530531 2.492412 -0.294429 42 1 0 2.042957 -1.601599 -0.822499 43 6 0 3.249236 -0.440639 0.564909 44 1 0 3.125106 0.458418 1.177453 45 1 0 3.380496 -1.279237 1.260940 46 6 0 4.486756 -0.301138 -0.287006 47 6 0 4.903875 -1.533476 -1.039062 48 1 0 5.899405 -1.452491 -1.472685 49 1 0 4.907006 -2.399853 -0.370200 50 1 0 4.207856 -1.762474 -1.852816 51 6 0 5.140621 0.871092 -0.316737 52 1 0 4.765865 1.685951 0.299263 53 6 0 6.365960 1.192471 -1.094179 54 1 0 6.257781 2.134669 -1.632914 55 1 0 6.646458 0.415840 -1.802566 56 17 0 7.791905 1.429860 -0.000455 57 1 0 -6.871161 4.126894 0.255259 58 1 0 -6.133011 4.261358 1.694764 59 1 0 -5.494388 4.978179 0.384426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3835296 0.0729392 0.0678043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2445672988 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000057 0.000053 0.000057 Rot= 1.000000 -0.000043 -0.000009 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709458 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10990747D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73510057D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141274 -0.000106802 -0.000059422 2 6 0.000109736 0.000193748 0.000009013 3 6 0.000096439 0.000211149 -0.000229719 4 6 0.000164495 0.000057084 -0.000008040 5 6 0.000524933 0.000201367 0.000248122 6 6 0.000043473 0.000034458 -0.000259038 7 1 0.000048422 -0.000004822 0.000005830 8 1 -0.000317650 -0.000129128 0.000025006 9 1 0.000073512 0.000076477 0.000245927 10 1 -0.000018464 -0.000017904 0.000011665 11 1 -0.000410230 -0.000163127 -0.000069156 12 1 -0.000077952 -0.000054807 -0.000008570 13 6 -0.000007840 0.000324362 0.000040325 14 1 -0.000136274 -0.000006519 -0.000017212 15 1 0.000171712 -0.000224848 -0.000049325 16 1 -0.000016775 -0.000069316 0.000134264 17 6 -0.000127287 -0.000021370 0.000103410 18 1 0.000053718 0.000152295 -0.000138288 19 1 0.000056829 -0.000069152 -0.000005712 20 1 0.000049796 0.000010164 0.000051446 21 6 0.000110639 -0.000232821 0.000148358 22 1 -0.000047743 0.000060790 0.000018172 23 1 -0.000029016 -0.000024419 0.000035626 24 1 -0.000162876 -0.000007154 -0.000203333 25 6 -0.000059298 -0.000063174 -0.000023862 26 1 -0.000022571 -0.000002357 0.000038995 27 1 0.000019171 0.000015495 0.000009454 28 6 0.000032658 0.000033043 0.000009442 29 1 -0.000009824 -0.000032981 -0.000026497 30 1 -0.000002421 -0.000029973 0.000003289 31 6 0.000026806 0.000167469 -0.000029070 32 1 0.000019063 -0.000066996 -0.000031701 33 6 -0.000008009 0.000009420 -0.000012664 34 6 0.000038063 -0.000480270 -0.000060570 35 1 0.000319181 0.000065569 0.000173780 36 1 -0.000322084 0.000045883 0.000256786 37 1 -0.000049153 0.000216547 -0.000338887 38 6 0.000031564 0.000136464 0.000053125 39 1 0.000007352 0.000049744 -0.000037979 40 7 0.000241323 -0.000414191 0.001284224 41 1 0.000031578 -0.000093736 0.000013874 42 1 -0.000004711 -0.000129729 -0.000055421 43 6 0.000019536 -0.000007718 -0.000011577 44 1 -0.000002432 -0.000018809 -0.000023137 45 1 0.000012358 0.000018301 -0.000007183 46 6 -0.000024805 -0.000001914 0.000056751 47 6 -0.000034324 0.000377556 0.000248769 48 1 0.000455280 0.000021628 -0.000194571 49 1 -0.000052939 -0.000294419 0.000270573 50 1 -0.000340125 -0.000061791 -0.000329353 51 6 -0.000013133 -0.000067480 -0.000006431 52 1 -0.000011557 0.000064056 0.000045161 53 6 -0.000022482 -0.000092848 -0.000110199 54 1 -0.000006068 -0.000059239 0.000014219 55 1 0.000002265 0.000130317 0.000104007 56 17 -0.000035852 -0.000036248 -0.000024544 57 1 -0.000713273 -0.000001253 -0.000481696 58 1 0.000274012 -0.000016425 -0.000769079 59 1 0.000194529 0.000430353 -0.000037377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284224 RMS 0.000195947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt426 Step number 1 out of a maximum of 20 Point Number: 426 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15679 NET REACTION COORDINATE UP TO THIS POINT = 66.88074 # OF POINTS ALONG THE PATH = 426 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.858751 0.675749 0.590559 2 6 0 -2.875499 -0.609500 0.150271 3 6 0 -3.511665 -1.045864 -1.066331 4 6 0 -3.397819 -0.182829 -2.241950 5 6 0 -4.284273 1.072957 -1.894814 6 6 0 -3.853360 1.670917 -0.571961 7 1 0 -1.941392 -0.091303 -0.096114 8 1 0 -2.371919 0.166728 -2.380139 9 1 0 -3.763230 -0.658387 -3.153249 10 1 0 -4.157443 1.777997 -2.719674 11 1 0 -5.338714 0.781533 -1.886225 12 1 0 -2.850324 2.101815 -0.672726 13 6 0 -3.202514 1.306276 1.817179 14 1 0 -2.175484 1.618382 1.615514 15 1 0 -3.780794 2.196021 2.081914 16 1 0 -3.207149 0.640430 2.682063 17 6 0 -5.273334 0.222831 0.945701 18 1 0 -5.276738 -0.534396 1.732893 19 1 0 -5.822334 1.089148 1.323203 20 1 0 -5.836460 -0.170482 0.096388 21 6 0 -4.385511 -2.225770 -1.129965 22 1 0 -3.747437 -3.046273 -1.500961 23 1 0 -4.778124 -2.539271 -0.163374 24 1 0 -5.181142 -2.110060 -1.870146 25 6 0 -2.633759 -1.644846 1.257778 26 1 0 -3.380962 -1.554127 2.050653 27 1 0 -2.748808 -2.655917 0.857194 28 6 0 -1.227103 -1.521853 1.874446 29 1 0 -1.123710 -0.550451 2.365198 30 1 0 -1.154945 -2.277959 2.665925 31 6 0 0.748606 -0.698476 0.635717 32 1 0 0.573308 0.235240 1.173514 33 6 0 -0.093902 -1.713973 0.893061 34 6 0 0.020976 -3.089414 0.296451 35 1 0 -0.852572 -3.345218 -0.315510 36 1 0 0.900915 -3.205467 -0.334627 37 1 0 0.075474 -3.845851 1.086747 38 6 0 1.958879 -0.679879 -0.246966 39 1 0 1.859923 0.134301 -0.976847 40 7 0 -5.961976 4.134025 0.703677 41 1 0 -4.529767 2.492358 -0.293451 42 1 0 2.045463 -1.604312 -0.822686 43 6 0 3.247449 -0.438392 0.564520 44 1 0 3.121013 0.461992 1.174324 45 1 0 3.378223 -1.275024 1.262908 46 6 0 4.485966 -0.300135 -0.285258 47 6 0 4.900733 -1.531805 -1.040078 48 1 0 5.911399 -1.466630 -1.443661 49 1 0 4.865758 -2.406684 -0.382035 50 1 0 4.223562 -1.736468 -1.877481 51 6 0 5.141149 0.871092 -0.314604 52 1 0 4.768122 1.687099 0.301252 53 6 0 6.366284 1.189248 -1.093492 54 1 0 6.258150 2.129202 -1.635948 55 1 0 6.646662 0.410158 -1.798703 56 17 0 7.792160 1.430144 -0.000676 57 1 0 -6.873411 4.125887 0.255495 58 1 0 -6.132279 4.261564 1.695130 59 1 0 -5.495603 4.978512 0.386281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3835722 0.0729467 0.0678093 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.3201701871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000026 -0.000058 -0.000022 Rot= 1.000000 -0.000055 -0.000009 0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709675 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11159300D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73394559D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119276 0.000081098 0.000087437 2 6 -0.000137377 -0.000199866 -0.000039481 3 6 -0.000061042 -0.000176763 0.000253278 4 6 -0.000119341 -0.000015553 -0.000043109 5 6 -0.000458097 -0.000212939 -0.000216598 6 6 -0.000020373 -0.000057283 0.000192563 7 1 -0.000038072 0.000003375 -0.000013403 8 1 0.000215480 0.000094920 -0.000017339 9 1 -0.000049148 -0.000043740 -0.000190752 10 1 0.000013634 0.000041207 -0.000036924 11 1 0.000348843 0.000127371 0.000063233 12 1 0.000091763 0.000073360 0.000004234 13 6 0.000034222 -0.000332595 -0.000033547 14 1 0.000127062 0.000056672 -0.000000007 15 1 -0.000163686 0.000216116 0.000049439 16 1 0.000007331 0.000062408 -0.000078936 17 6 0.000096466 0.000038086 -0.000087886 18 1 -0.000039409 -0.000173326 0.000161609 19 1 -0.000044392 0.000048317 -0.000015299 20 1 -0.000049968 0.000001619 -0.000039674 21 6 -0.000108930 0.000245535 -0.000133410 22 1 0.000049396 -0.000000175 0.000023509 23 1 0.000020808 0.000018201 -0.000045050 24 1 0.000176157 -0.000024058 0.000172736 25 6 0.000063691 0.000058345 0.000040367 26 1 -0.000008578 0.000000550 -0.000017802 27 1 0.000002658 -0.000010582 -0.000000534 28 6 -0.000009609 -0.000057090 -0.000042446 29 1 0.000010137 0.000059181 0.000024562 30 1 -0.000008646 0.000000862 0.000024586 31 6 -0.000111851 -0.000165695 0.000047207 32 1 -0.000020421 0.000019990 0.000011679 33 6 0.000081877 -0.000033719 -0.000075895 34 6 0.000049833 0.000295748 -0.000018548 35 1 -0.000085328 0.000000344 -0.000084738 36 1 0.000100045 -0.000044055 -0.000050303 37 1 0.000019841 -0.000086506 0.000145057 38 6 -0.000047746 -0.000071397 -0.000050479 39 1 -0.000005344 -0.000031687 -0.000000882 40 7 -0.000187805 0.000461621 -0.001213240 41 1 -0.000076069 0.000126250 -0.000001357 42 1 -0.000009446 0.000044966 0.000015027 43 6 -0.000042546 -0.000027951 0.000005247 44 1 0.000005757 0.000080489 0.000050635 45 1 -0.000011520 -0.000024265 0.000015938 46 6 0.000011634 -0.000046140 -0.000054504 47 6 0.000060297 -0.000231292 -0.000181772 48 1 -0.000330388 0.000043334 0.000134137 49 1 0.000058643 0.000125020 -0.000110012 50 1 0.000147019 0.000029394 0.000162808 51 6 0.000086483 0.000109158 0.000003999 52 1 0.000017025 -0.000057078 -0.000038412 53 6 0.000005787 0.000049972 0.000093872 54 1 0.000006202 0.000029295 -0.000006911 55 1 -0.000005490 -0.000065658 -0.000049563 56 17 0.000033455 0.000015201 -0.000002845 57 1 0.000689985 0.000014695 0.000450356 58 1 -0.000269598 -0.000011504 0.000664326 59 1 -0.000230586 -0.000471781 0.000093818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213240 RMS 0.000169487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt427 Step number 1 out of a maximum of 20 Point Number: 427 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15300 NET REACTION COORDINATE UP TO THIS POINT = 67.03374 # OF POINTS ALONG THE PATH = 427 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.858426 0.675141 0.591235 2 6 0 -2.875694 -0.610814 0.149753 3 6 0 -3.511839 -1.045639 -1.066851 4 6 0 -3.397422 -0.181887 -2.242745 5 6 0 -4.284756 1.073305 -1.894758 6 6 0 -3.853989 1.671167 -0.570598 7 1 0 -1.941864 -0.092159 -0.096640 8 1 0 -2.371037 0.168772 -2.379782 9 1 0 -3.761956 -0.656718 -3.155442 10 1 0 -4.158107 1.779451 -2.718914 11 1 0 -5.338111 0.782300 -1.884922 12 1 0 -2.851119 2.103714 -0.670934 13 6 0 -3.202248 1.305338 1.817727 14 1 0 -2.174982 1.618691 1.616587 15 1 0 -3.781943 2.195106 2.083005 16 1 0 -3.206403 0.639196 2.682010 17 6 0 -5.272930 0.221200 0.946101 18 1 0 -5.277604 -0.537628 1.732747 19 1 0 -5.822434 1.087295 1.324012 20 1 0 -5.836230 -0.170547 0.095925 21 6 0 -4.385875 -2.224317 -1.130960 22 1 0 -3.747548 -3.045073 -1.501647 23 1 0 -4.778276 -2.537982 -0.164479 24 1 0 -5.181153 -2.108472 -1.870562 25 6 0 -2.633357 -1.646128 1.257041 26 1 0 -3.382129 -1.557344 2.048690 27 1 0 -2.745473 -2.657315 0.855671 28 6 0 -1.227718 -1.520681 1.874980 29 1 0 -1.125207 -0.547651 2.363209 30 1 0 -1.155921 -2.274594 2.668687 31 6 0 0.748218 -0.699024 0.636804 32 1 0 0.572512 0.235569 1.172993 33 6 0 -0.093787 -1.714259 0.894751 34 6 0 0.021149 -3.088863 0.297382 35 1 0 -0.834845 -3.330142 -0.344717 36 1 0 0.919747 -3.215580 -0.304464 37 1 0 0.039558 -3.848495 1.086298 38 6 0 1.957993 -0.681931 -0.246532 39 1 0 1.857027 0.128182 -0.980721 40 7 0 -5.963709 4.133449 0.704073 41 1 0 -4.531492 2.492571 -0.292214 42 1 0 2.045996 -1.608795 -0.818048 43 6 0 3.246158 -0.434105 0.563662 44 1 0 3.118873 0.469704 1.168916 45 1 0 3.377663 -1.267075 1.266555 46 6 0 4.485004 -0.299035 -0.286591 47 6 0 4.896576 -1.531475 -1.042222 48 1 0 5.909722 -1.469597 -1.438172 49 1 0 4.852699 -2.408185 -0.387388 50 1 0 4.224272 -1.728941 -1.884928 51 6 0 5.143553 0.870582 -0.315338 52 1 0 4.772044 1.687128 0.300375 53 6 0 6.369472 1.186445 -1.093704 54 1 0 6.261939 2.124758 -1.639251 55 1 0 6.650172 0.404924 -1.796414 56 17 0 7.794175 1.430796 -0.000344 57 1 0 -6.875285 4.123706 0.260446 58 1 0 -6.132747 4.259254 1.697603 59 1 0 -5.499557 4.977100 0.385345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3836014 0.0729280 0.0677985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2768117443 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000095 0.000002 -0.000021 Rot= 1.000000 -0.000068 -0.000008 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709516 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10972830D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73400977D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064775 -0.000044358 -0.000015559 2 6 0.000124616 0.000232930 0.000062433 3 6 0.000075874 0.000179138 -0.000264717 4 6 0.000083147 0.000060594 0.000069111 5 6 0.000477094 0.000241426 0.000221387 6 6 -0.000017949 0.000104606 -0.000244225 7 1 0.000015562 -0.000005380 0.000014768 8 1 -0.000202290 -0.000078965 0.000017264 9 1 0.000047100 0.000042708 0.000188743 10 1 -0.000033114 -0.000052230 0.000032788 11 1 -0.000340501 -0.000125266 -0.000063964 12 1 -0.000157653 -0.000106991 -0.000001568 13 6 0.000013699 0.000263131 0.000032047 14 1 -0.000195325 -0.000033132 -0.000002695 15 1 0.000174911 -0.000243319 -0.000070332 16 1 -0.000005142 -0.000036166 0.000100618 17 6 -0.000139315 -0.000045838 0.000107680 18 1 0.000062365 0.000189868 -0.000174111 19 1 0.000047963 -0.000065686 0.000008824 20 1 0.000051692 -0.000002691 0.000047864 21 6 0.000022348 -0.000261930 0.000051418 22 1 -0.000055516 0.000071271 0.000025908 23 1 -0.000025334 -0.000022549 0.000039553 24 1 -0.000095725 -0.000012191 -0.000134322 25 6 -0.000072805 -0.000043850 -0.000043873 26 1 0.000028457 -0.000004979 -0.000002473 27 1 -0.000013949 -0.000002667 -0.000006638 28 6 0.000017492 0.000067270 0.000055025 29 1 -0.000013355 -0.000101717 -0.000026409 30 1 0.000020731 0.000018394 -0.000047578 31 6 0.000136772 0.000155350 -0.000095342 32 1 0.000027841 -0.000008437 0.000014590 33 6 -0.000119607 0.000062346 0.000124333 34 6 -0.000065138 -0.000086365 0.000126972 35 1 -0.000124872 -0.000043678 -0.000058925 36 1 0.000147053 0.000010100 -0.000151467 37 1 -0.000025833 -0.000086473 0.000065819 38 6 0.000034426 0.000029389 0.000005651 39 1 -0.000006684 -0.000000613 0.000044170 40 7 0.000215072 -0.000459789 0.001235756 41 1 0.000127910 -0.000211067 -0.000026247 42 1 0.000012731 0.000017654 0.000021841 43 6 0.000047867 0.000094730 0.000018234 44 1 -0.000004155 -0.000149039 -0.000081101 45 1 0.000019840 0.000050109 -0.000043229 46 6 -0.000022907 0.000079968 0.000067368 47 6 -0.000134714 0.000052404 0.000077802 48 1 0.000113968 -0.000057389 -0.000099280 49 1 0.000023298 0.000086540 -0.000066001 50 1 0.000032515 -0.000033186 0.000071656 51 6 -0.000110904 -0.000147553 0.000017285 52 1 -0.000018050 0.000053286 0.000035288 53 6 0.000034992 -0.000078714 -0.000081314 54 1 0.000000246 -0.000005750 0.000008408 55 1 0.000011482 0.000045046 0.000022225 56 17 0.000032462 -0.000006820 0.000007776 57 1 -0.000702754 -0.000013454 -0.000465702 58 1 0.000253623 -0.000008832 -0.000715135 59 1 0.000233215 0.000478807 -0.000058398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235756 RMS 0.000170602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt428 Step number 1 out of a maximum of 20 Point Number: 428 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15184 NET REACTION COORDINATE UP TO THIS POINT = 67.18558 # OF POINTS ALONG THE PATH = 428 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859059 0.674842 0.590903 2 6 0 -2.875699 -0.609671 0.149432 3 6 0 -3.511704 -1.045339 -1.067662 4 6 0 -3.398107 -0.181359 -2.242600 5 6 0 -4.285007 1.073763 -1.894194 6 6 0 -3.854004 1.670680 -0.570996 7 1 0 -1.941787 -0.091100 -0.096662 8 1 0 -2.372307 0.168907 -2.380587 9 1 0 -3.763420 -0.656250 -3.154383 10 1 0 -4.158707 1.779424 -2.718547 11 1 0 -5.339288 0.781957 -1.885518 12 1 0 -2.851110 2.101601 -0.671645 13 6 0 -3.203196 1.304641 1.817993 14 1 0 -2.176347 1.617346 1.616627 15 1 0 -3.781878 2.194001 2.083228 16 1 0 -3.207660 0.638223 2.682350 17 6 0 -5.273550 0.221229 0.945675 18 1 0 -5.276674 -0.536359 1.732414 19 1 0 -5.822881 1.087154 1.323655 20 1 0 -5.836514 -0.171890 0.096149 21 6 0 -4.385300 -2.225387 -1.132000 22 1 0 -3.746710 -3.045768 -1.502218 23 1 0 -4.778475 -2.538855 -0.165569 24 1 0 -5.180309 -2.110057 -1.872744 25 6 0 -2.633464 -1.646064 1.255857 26 1 0 -3.383021 -1.559166 2.046882 27 1 0 -2.743736 -2.656943 0.853120 28 6 0 -1.228564 -1.519556 1.875539 29 1 0 -1.127253 -0.547054 2.364310 30 1 0 -1.156687 -2.273762 2.668725 31 6 0 0.749829 -0.698583 0.639580 32 1 0 0.575997 0.235282 1.177564 33 6 0 -0.094018 -1.712927 0.896335 34 6 0 0.017793 -3.087539 0.296588 35 1 0 -0.826923 -3.315902 -0.366523 36 1 0 0.928942 -3.222885 -0.286338 37 1 0 0.008592 -3.850610 1.083352 38 6 0 1.958772 -0.682114 -0.244747 39 1 0 1.856885 0.128127 -0.978504 40 7 0 -5.964560 4.131637 0.705887 41 1 0 -4.530338 2.491740 -0.292009 42 1 0 2.045105 -1.608923 -0.816356 43 6 0 3.248096 -0.434844 0.563467 44 1 0 3.120988 0.467674 1.169675 45 1 0 3.381177 -1.268159 1.265289 46 6 0 4.485777 -0.298606 -0.287869 47 6 0 4.897781 -1.531549 -1.041731 48 1 0 5.898431 -1.459533 -1.466327 49 1 0 4.885496 -2.401208 -0.377264 50 1 0 4.206760 -1.749523 -1.863006 51 6 0 5.143715 0.871127 -0.316967 52 1 0 4.772175 1.687814 0.298903 53 6 0 6.370191 1.187434 -1.094792 54 1 0 6.263313 2.126612 -1.638958 55 1 0 6.651506 0.407006 -1.798271 56 17 0 7.794679 1.429996 -0.000500 57 1 0 -6.876714 4.121793 0.259140 58 1 0 -6.133680 4.258827 1.697612 59 1 0 -5.500182 4.977060 0.387879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3837071 0.0729116 0.0677899 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2861488050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000044 -0.000037 -0.000021 Rot= 1.000000 -0.000041 -0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709273 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10787427D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73365770D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064478 0.000011683 0.000041239 2 6 -0.000163424 -0.000268512 -0.000125494 3 6 -0.000074219 -0.000146399 0.000278240 4 6 -0.000071792 -0.000038767 -0.000095278 5 6 -0.000462325 -0.000261436 -0.000207811 6 6 0.000003501 -0.000089052 0.000189491 7 1 0.000014202 0.000023039 -0.000008830 8 1 0.000151417 0.000063112 -0.000003571 9 1 -0.000030824 -0.000023615 -0.000143619 10 1 0.000024787 0.000068376 -0.000048860 11 1 0.000315587 0.000112287 0.000055641 12 1 0.000168695 0.000122247 0.000002874 13 6 0.000002509 -0.000268777 -0.000055485 14 1 0.000160647 0.000068073 -0.000001564 15 1 -0.000156631 0.000207615 0.000055874 16 1 -0.000001817 0.000033774 -0.000048366 17 6 0.000094117 0.000077743 -0.000114143 18 1 -0.000046090 -0.000205639 0.000198946 19 1 -0.000038629 0.000036847 -0.000024882 20 1 -0.000044860 0.000012618 -0.000034811 21 6 -0.000065828 0.000252561 -0.000046009 22 1 0.000067923 -0.000035273 0.000017860 23 1 0.000036356 0.000016266 -0.000067363 24 1 0.000128538 -0.000008202 0.000131788 25 6 0.000070723 0.000011925 0.000015944 26 1 -0.000024753 0.000010821 0.000009387 27 1 0.000006863 0.000014630 0.000008717 28 6 -0.000036726 -0.000051821 -0.000055060 29 1 0.000017969 0.000111492 0.000031433 30 1 -0.000022081 -0.000049030 0.000048643 31 6 -0.000078163 -0.000125247 0.000097878 32 1 -0.000011749 0.000030157 -0.000006960 33 6 0.000098462 -0.000079462 -0.000097714 34 6 0.000052831 -0.000233011 -0.000233211 35 1 0.000324828 0.000062414 0.000271679 36 1 -0.000482982 0.000057679 0.000294118 37 1 0.000083787 0.000283077 -0.000338302 38 6 -0.000021043 -0.000034858 0.000044667 39 1 0.000013799 0.000031517 -0.000041317 40 7 -0.000201396 0.000490279 -0.001200506 41 1 -0.000151566 0.000226588 0.000039506 42 1 -0.000013006 -0.000030897 -0.000038243 43 6 -0.000030534 -0.000095552 -0.000056730 44 1 0.000015181 0.000173332 0.000103656 45 1 -0.000015233 -0.000083102 0.000055623 46 6 0.000050644 -0.000047903 -0.000078333 47 6 0.000122979 0.000210853 0.000033661 48 1 0.000165093 0.000083011 -0.000026819 49 1 -0.000024762 -0.000294078 0.000281139 50 1 -0.000252834 -0.000032595 -0.000274189 51 6 0.000121488 0.000133975 -0.000038681 52 1 0.000010135 -0.000059035 -0.000039526 53 6 -0.000025840 0.000054935 0.000047564 54 1 -0.000009139 -0.000008454 0.000005107 55 1 -0.000022531 -0.000005078 -0.000006964 56 17 -0.000009902 -0.000018959 0.000001738 57 1 0.000719309 0.000028324 0.000444454 58 1 -0.000255597 -0.000012429 0.000650300 59 1 -0.000260571 -0.000514068 0.000101473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200506 RMS 0.000184560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt429 Step number 1 out of a maximum of 20 Point Number: 429 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15459 NET REACTION COORDINATE UP TO THIS POINT = 67.34017 # OF POINTS ALONG THE PATH = 429 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859410 0.675013 0.590938 2 6 0 -2.875892 -0.610556 0.149485 3 6 0 -3.511645 -1.045470 -1.067117 4 6 0 -3.397351 -0.181493 -2.242771 5 6 0 -4.285287 1.073330 -1.894994 6 6 0 -3.855051 1.671406 -0.570796 7 1 0 -1.942047 -0.091338 -0.096176 8 1 0 -2.371164 0.169530 -2.379590 9 1 0 -3.761521 -0.656444 -3.155441 10 1 0 -4.158728 1.779580 -2.719111 11 1 0 -5.338625 0.781774 -1.885532 12 1 0 -2.852267 2.104451 -0.670817 13 6 0 -3.203662 1.305113 1.817699 14 1 0 -2.176277 1.618272 1.616900 15 1 0 -3.783190 2.194995 2.082614 16 1 0 -3.208352 0.638945 2.682045 17 6 0 -5.273850 0.220656 0.945390 18 1 0 -5.278452 -0.538163 1.732025 19 1 0 -5.823586 1.086571 1.323268 20 1 0 -5.836817 -0.171243 0.095115 21 6 0 -4.385440 -2.224464 -1.131363 22 1 0 -3.747030 -3.045335 -1.501695 23 1 0 -4.778073 -2.537998 -0.164997 24 1 0 -5.180555 -2.108692 -1.871267 25 6 0 -2.633884 -1.645886 1.256825 26 1 0 -3.382964 -1.557169 2.048185 27 1 0 -2.745941 -2.656959 0.855275 28 6 0 -1.228604 -1.520593 1.875753 29 1 0 -1.126577 -0.548217 2.365380 30 1 0 -1.157135 -2.275767 2.668342 31 6 0 0.750153 -0.698500 0.641459 32 1 0 0.576781 0.234495 1.181290 33 6 0 -0.094340 -1.712855 0.895662 34 6 0 0.017052 -3.085785 0.293319 35 1 0 -0.839599 -3.322595 -0.348764 36 1 0 0.914400 -3.211719 -0.309380 37 1 0 0.034352 -3.848205 1.078688 38 6 0 1.958734 -0.680074 -0.243563 39 1 0 1.857572 0.133461 -0.973935 40 7 0 -5.965053 4.132302 0.705660 41 1 0 -4.533047 2.492460 -0.292169 42 1 0 2.043019 -1.604623 -0.819199 43 6 0 3.249814 -0.437921 0.563935 44 1 0 3.125618 0.463439 1.173614 45 1 0 3.382120 -1.274126 1.262907 46 6 0 4.487154 -0.300106 -0.288819 47 6 0 4.901858 -1.533440 -1.040248 48 1 0 5.891134 -1.448852 -1.489905 49 1 0 4.919862 -2.396505 -0.365151 50 1 0 4.193754 -1.771792 -1.842558 51 6 0 5.143068 0.870996 -0.318224 52 1 0 4.769436 1.686353 0.297834 53 6 0 6.368969 1.190860 -1.095138 54 1 0 6.261334 2.132266 -1.635176 55 1 0 6.650131 0.413566 -1.802158 56 17 0 7.794071 1.429297 -0.000624 57 1 0 -6.875545 4.123130 0.259439 58 1 0 -6.136433 4.257283 1.698729 59 1 0 -5.499933 4.976178 0.388782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3836845 0.0729048 0.0677832 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1729315085 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000018 0.000083 0.000058 Rot= 1.000000 -0.000037 -0.000012 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709400 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10852332D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73517362D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043832 0.000036446 -0.000062280 2 6 0.000194916 0.000259763 0.000175117 3 6 0.000049888 0.000143076 -0.000266023 4 6 0.000035963 0.000065024 0.000061214 5 6 0.000408001 0.000251379 0.000178902 6 6 -0.000016612 0.000070110 -0.000149226 7 1 -0.000055733 -0.000042455 0.000001829 8 1 -0.000144304 -0.000058418 0.000009335 9 1 0.000030517 0.000030705 0.000124050 10 1 -0.000036962 -0.000071310 0.000036204 11 1 -0.000260997 -0.000092613 -0.000050795 12 1 -0.000212348 -0.000134803 0.000001108 13 6 0.000045239 0.000207674 0.000040926 14 1 -0.000185749 -0.000038229 0.000007453 15 1 0.000133713 -0.000205255 -0.000052219 16 1 0.000002529 -0.000003630 0.000064760 17 6 -0.000107864 -0.000067425 0.000115897 18 1 0.000058995 0.000179099 -0.000168755 19 1 0.000032477 -0.000044645 0.000011171 20 1 0.000035877 -0.000004789 0.000031125 21 6 0.000030629 -0.000210038 -0.000034838 22 1 -0.000056328 0.000097177 0.000025332 23 1 -0.000046639 -0.000027176 0.000072778 24 1 -0.000063178 -0.000025370 -0.000093617 25 6 -0.000063372 0.000009506 0.000013722 26 1 0.000018796 -0.000008844 -0.000007002 27 1 0.000000109 -0.000023769 0.000003418 28 6 0.000042519 0.000040332 0.000049834 29 1 -0.000013537 -0.000101916 -0.000025133 30 1 0.000023356 0.000044221 -0.000042466 31 6 0.000047398 0.000101786 0.000003731 32 1 -0.000006286 -0.000048874 -0.000000118 33 6 -0.000069828 0.000084459 0.000071970 34 6 -0.000113468 0.000417099 0.000174313 35 1 -0.000352933 -0.000092922 -0.000252637 36 1 0.000520170 -0.000080181 -0.000393296 37 1 -0.000005712 -0.000324146 0.000396127 38 6 0.000034961 0.000048511 -0.000016162 39 1 -0.000010583 -0.000023431 0.000019180 40 7 0.000159042 -0.000430719 0.000999924 41 1 0.000170409 -0.000258919 -0.000057055 42 1 0.000013250 0.000002369 0.000011310 43 6 0.000070826 0.000066414 0.000088025 44 1 -0.000023481 -0.000201714 -0.000109952 45 1 0.000010766 0.000086956 -0.000068617 46 6 -0.000042573 -0.000008818 0.000045369 47 6 -0.000016557 -0.000316526 -0.000042472 48 1 -0.000253179 -0.000070821 0.000135571 49 1 -0.000012410 0.000295942 -0.000316433 50 1 0.000310553 0.000085536 0.000261675 51 6 -0.000097457 -0.000090926 -0.000002417 52 1 -0.000008617 0.000055259 0.000038756 53 6 0.000012555 0.000008241 -0.000047359 54 1 0.000009398 0.000017433 -0.000005520 55 1 0.000012569 0.000005834 0.000011573 56 17 -0.000032985 -0.000029730 -0.000012931 57 1 -0.000588401 -0.000013404 -0.000372581 58 1 0.000204149 0.000000483 -0.000588104 59 1 0.000222356 0.000440983 -0.000043691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999924 RMS 0.000173489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt430 Step number 1 out of a maximum of 20 Point Number: 430 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15563 NET REACTION COORDINATE UP TO THIS POINT = 67.49580 # OF POINTS ALONG THE PATH = 430 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860095 0.675458 0.590946 2 6 0 -2.876061 -0.608807 0.150640 3 6 0 -3.511107 -1.044957 -1.066967 4 6 0 -3.396958 -0.181237 -2.242153 5 6 0 -4.284801 1.073475 -1.894635 6 6 0 -3.854909 1.670825 -0.571202 7 1 0 -1.942312 -0.090181 -0.095348 8 1 0 -2.371146 0.169520 -2.379395 9 1 0 -3.761265 -0.656557 -3.154206 10 1 0 -4.158275 1.778995 -2.719068 11 1 0 -5.338874 0.781159 -1.886522 12 1 0 -2.852267 2.102225 -0.671491 13 6 0 -3.204856 1.305925 1.818101 14 1 0 -2.177978 1.618721 1.616997 15 1 0 -3.783959 2.195279 2.082831 16 1 0 -3.209448 0.639831 2.682657 17 6 0 -5.274529 0.221260 0.945222 18 1 0 -5.277809 -0.536437 1.731885 19 1 0 -5.824411 1.087060 1.322851 20 1 0 -5.837003 -0.171943 0.095336 21 6 0 -4.384725 -2.224901 -1.132109 22 1 0 -3.746122 -3.044814 -1.503313 23 1 0 -4.778064 -2.539194 -0.165906 24 1 0 -5.179816 -2.109010 -1.872615 25 6 0 -2.634184 -1.644262 1.258071 26 1 0 -3.381418 -1.553609 2.050909 27 1 0 -2.749180 -2.655454 0.857671 28 6 0 -1.227475 -1.521308 1.874807 29 1 0 -1.124310 -0.550269 2.366261 30 1 0 -1.155178 -2.277729 2.665918 31 6 0 0.749874 -0.697618 0.639078 32 1 0 0.575787 0.234794 1.179360 33 6 0 -0.094133 -1.712394 0.893366 34 6 0 0.019746 -3.086228 0.293534 35 1 0 -0.855813 -3.341439 -0.317047 36 1 0 0.898729 -3.201909 -0.340620 37 1 0 0.076410 -3.844368 1.083293 38 6 0 1.959164 -0.678761 -0.245109 39 1 0 1.859583 0.136471 -0.973691 40 7 0 -5.965673 4.131010 0.706817 41 1 0 -4.531644 2.491652 -0.292852 42 1 0 2.043515 -1.602334 -0.822398 43 6 0 3.249614 -0.439774 0.564280 44 1 0 3.124700 0.458942 1.176419 45 1 0 3.381202 -1.277981 1.260447 46 6 0 4.487102 -0.300716 -0.287184 47 6 0 4.903331 -1.533373 -1.039165 48 1 0 5.899322 -1.453680 -1.472487 49 1 0 4.904993 -2.399968 -0.370608 50 1 0 4.207246 -1.761293 -1.853343 51 6 0 5.141767 0.871029 -0.317233 52 1 0 4.767881 1.686719 0.298591 53 6 0 6.367443 1.191015 -1.094911 54 1 0 6.259863 2.132884 -1.634314 55 1 0 6.648010 0.414056 -1.802501 56 17 0 7.793354 1.428425 -0.001155 57 1 0 -6.875985 4.123301 0.256512 58 1 0 -6.138623 4.256735 1.698146 59 1 0 -5.498862 4.976363 0.392080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3837914 0.0729108 0.0677897 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2231516694 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000065 -0.000015 0.000016 Rot= 1.000000 -0.000032 -0.000008 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709627 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11056816D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73411968D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064078 -0.000026088 0.000085827 2 6 -0.000222647 -0.000296362 -0.000190492 3 6 -0.000076159 -0.000126422 0.000306546 4 6 -0.000005800 -0.000039115 -0.000066078 5 6 -0.000408012 -0.000270148 -0.000172203 6 6 -0.000005712 -0.000071851 0.000107686 7 1 0.000082802 0.000066763 0.000001197 8 1 0.000104411 0.000049316 0.000000594 9 1 -0.000021657 -0.000009217 -0.000090075 10 1 0.000020692 0.000078440 -0.000043120 11 1 0.000271854 0.000096434 0.000047025 12 1 0.000218873 0.000135202 0.000008662 13 6 -0.000035332 -0.000217987 -0.000073901 14 1 0.000157342 0.000073645 -0.000003572 15 1 -0.000115863 0.000158480 0.000038263 16 1 0.000001850 0.000021451 -0.000025427 17 6 0.000043504 0.000118535 -0.000139326 18 1 -0.000037564 -0.000188551 0.000191180 19 1 -0.000017192 0.000004804 -0.000021159 20 1 -0.000023966 0.000013801 -0.000006404 21 6 -0.000075977 0.000198552 0.000072871 22 1 0.000063806 -0.000049811 0.000024708 23 1 0.000074794 0.000030091 -0.000127190 24 1 0.000113766 0.000007889 0.000094442 25 6 0.000075650 -0.000002220 0.000013824 26 1 0.000002383 0.000005076 -0.000009719 27 1 -0.000009015 0.000022358 -0.000018681 28 6 -0.000030812 -0.000069114 -0.000048519 29 1 0.000014955 0.000090335 0.000019063 30 1 -0.000016766 -0.000046737 0.000031255 31 6 0.000012814 -0.000052991 -0.000079639 32 1 0.000013130 0.000082924 0.000000948 33 6 0.000029614 -0.000068278 -0.000071679 34 6 0.000158610 -0.000414932 -0.000193204 35 1 0.000263364 0.000080354 0.000184078 36 1 -0.000416000 0.000085944 0.000371809 37 1 -0.000033655 0.000241148 -0.000312316 38 6 -0.000042095 0.000005044 -0.000007319 39 1 0.000008125 0.000002944 -0.000000097 40 7 -0.000125193 0.000532803 -0.001116617 41 1 -0.000186653 0.000254951 0.000058491 42 1 -0.000005051 0.000038193 0.000019196 43 6 -0.000055018 -0.000162164 -0.000110430 44 1 0.000020598 0.000228664 0.000105457 45 1 -0.000020765 -0.000075557 0.000075209 46 6 0.000086724 0.000027373 -0.000038113 47 6 0.000028982 0.000346221 0.000096303 48 1 0.000326707 0.000028192 -0.000132010 49 1 -0.000049868 -0.000295796 0.000285902 50 1 -0.000273027 -0.000053306 -0.000281151 51 6 0.000017523 0.000041362 0.000023362 52 1 0.000014984 -0.000067007 -0.000040482 53 6 -0.000064438 0.000056410 0.000043569 54 1 -0.000009038 -0.000045950 0.000010418 55 1 -0.000010341 -0.000014217 -0.000005779 56 17 -0.000023189 -0.000022677 -0.000005446 57 1 0.000634543 0.000018097 0.000404464 58 1 -0.000237184 -0.000018229 0.000586663 59 1 -0.000272490 -0.000537069 0.000121135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116617 RMS 0.000179912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt431 Step number 1 out of a maximum of 20 Point Number: 431 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15663 NET REACTION COORDINATE UP TO THIS POINT = 67.65244 # OF POINTS ALONG THE PATH = 431 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859571 0.675521 0.591619 2 6 0 -2.875559 -0.609677 0.149923 3 6 0 -3.511475 -1.044821 -1.066388 4 6 0 -3.397495 -0.180775 -2.241926 5 6 0 -4.285590 1.073858 -1.894169 6 6 0 -3.855551 1.672041 -0.570039 7 1 0 -1.941902 -0.090004 -0.095759 8 1 0 -2.371453 0.170232 -2.378916 9 1 0 -3.761766 -0.655782 -3.154411 10 1 0 -4.159189 1.780140 -2.718274 11 1 0 -5.338918 0.782035 -1.884815 12 1 0 -2.852825 2.105302 -0.669978 13 6 0 -3.203658 1.305658 1.818216 14 1 0 -2.176520 1.619377 1.617086 15 1 0 -3.783454 2.195051 2.083678 16 1 0 -3.207465 0.639325 2.682418 17 6 0 -5.273841 0.220879 0.946198 18 1 0 -5.277937 -0.537801 1.732884 19 1 0 -5.823691 1.086584 1.324187 20 1 0 -5.836722 -0.171353 0.096108 21 6 0 -4.384816 -2.224181 -1.130642 22 1 0 -3.746387 -3.044556 -1.501997 23 1 0 -4.776664 -2.538383 -0.164332 24 1 0 -5.180389 -2.108065 -1.870150 25 6 0 -2.633079 -1.645021 1.257061 26 1 0 -3.380416 -1.554849 2.049829 27 1 0 -2.747898 -2.655944 0.856013 28 6 0 -1.226671 -1.521502 1.873714 29 1 0 -1.123359 -0.549658 2.364024 30 1 0 -1.154488 -2.277275 2.665588 31 6 0 0.749075 -0.698079 0.635469 32 1 0 0.573765 0.235805 1.173226 33 6 0 -0.093464 -1.713518 0.892292 34 6 0 0.021337 -3.088435 0.294974 35 1 0 -0.852019 -3.343469 -0.317645 36 1 0 0.901769 -3.204121 -0.334886 37 1 0 0.075065 -3.845151 1.085114 38 6 0 1.959234 -0.679093 -0.247167 39 1 0 1.859907 0.134919 -0.977048 40 7 0 -5.967559 4.131469 0.706425 41 1 0 -4.534042 2.492724 -0.291402 42 1 0 2.046203 -1.603218 -0.822909 43 6 0 3.248002 -0.437197 0.564003 44 1 0 3.122503 0.464605 1.172841 45 1 0 3.378150 -1.273196 1.263554 46 6 0 4.486830 -0.300114 -0.286117 47 6 0 4.901002 -1.531945 -1.041008 48 1 0 5.912563 -1.467848 -1.442318 49 1 0 4.863426 -2.407217 -0.383556 50 1 0 4.225331 -1.734982 -1.879964 51 6 0 5.142704 0.870732 -0.315186 52 1 0 4.769760 1.686508 0.300620 53 6 0 6.367933 1.188578 -1.093781 54 1 0 6.260105 2.128594 -1.636113 55 1 0 6.647677 0.409252 -1.799260 56 17 0 7.793957 1.428702 -0.000946 57 1 0 -6.877933 4.122170 0.259750 58 1 0 -6.139413 4.256293 1.699402 59 1 0 -5.502164 4.975267 0.389969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3838107 0.0729112 0.0677861 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2288140849 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000046 0.000023 0.000006 Rot= 1.000000 -0.000072 -0.000014 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709739 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11142514D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73488881D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024783 0.000071503 -0.000095878 2 6 0.000203234 0.000283772 0.000244066 3 6 0.000097621 0.000129753 -0.000275870 4 6 -0.000029841 0.000056645 0.000048578 5 6 0.000358623 0.000242448 0.000138414 6 6 -0.000019083 0.000057950 -0.000114448 7 1 -0.000110956 -0.000075906 -0.000013486 8 1 -0.000072917 -0.000029477 0.000002716 9 1 0.000016360 0.000009645 0.000058294 10 1 -0.000036412 -0.000070087 0.000029960 11 1 -0.000227038 -0.000075469 -0.000040109 12 1 -0.000241526 -0.000120628 -0.000004011 13 6 0.000094770 0.000152990 0.000054800 14 1 -0.000178728 -0.000033178 -0.000003158 15 1 0.000092938 -0.000139496 -0.000036630 16 1 -0.000005373 -0.000017037 0.000074376 17 6 -0.000041653 -0.000095061 0.000144337 18 1 0.000045858 0.000138368 -0.000139495 19 1 0.000004950 -0.000006320 0.000010772 20 1 0.000008931 -0.000010266 -0.000002041 21 6 0.000022457 -0.000137628 -0.000164104 22 1 -0.000048467 0.000099183 0.000018459 23 1 -0.000099177 -0.000046627 0.000139653 24 1 -0.000032809 -0.000050142 -0.000038666 25 6 -0.000074646 0.000010986 0.000015871 26 1 -0.000017286 -0.000010205 0.000011272 27 1 0.000026531 -0.000026346 0.000027547 28 6 0.000051166 0.000033566 0.000007662 29 1 -0.000018185 -0.000056976 -0.000008452 30 1 0.000012534 0.000023180 -0.000009379 31 6 -0.000065457 0.000040659 0.000069013 32 1 -0.000017602 -0.000069751 0.000003793 33 6 -0.000001866 0.000004730 0.000010664 34 6 -0.000114451 0.000242369 0.000177660 35 1 -0.000028121 -0.000020465 -0.000095174 36 1 0.000242510 -0.000101462 -0.000225448 37 1 0.000001145 -0.000100178 0.000107134 38 6 0.000051281 0.000033035 -0.000001060 39 1 -0.000007213 0.000022814 -0.000037347 40 7 0.000074316 -0.000502182 0.000981664 41 1 0.000205169 -0.000260836 -0.000054220 42 1 0.000000394 -0.000094365 -0.000047548 43 6 0.000031350 0.000171649 0.000120292 44 1 -0.000022460 -0.000229405 -0.000109234 45 1 0.000025001 0.000072312 -0.000066330 46 6 -0.000127596 -0.000077550 0.000053604 47 6 0.000027209 -0.000240322 -0.000093407 48 1 -0.000280216 0.000031585 0.000103063 49 1 0.000060012 0.000145199 -0.000139085 50 1 0.000122924 0.000025187 0.000151422 51 6 0.000051260 0.000011068 -0.000012180 52 1 -0.000011276 0.000075766 0.000047060 53 6 0.000062407 -0.000077114 -0.000020739 54 1 0.000018370 0.000052255 -0.000018694 55 1 0.000009299 0.000030115 0.000023384 56 17 0.000011857 0.000005758 -0.000022759 57 1 -0.000497545 0.000009220 -0.000344545 58 1 0.000198910 -0.000001498 -0.000563595 59 1 0.000223298 0.000492266 -0.000078437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981664 RMS 0.000151102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt432 Step number 1 out of a maximum of 20 Point Number: 432 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15200 NET REACTION COORDINATE UP TO THIS POINT = 67.80444 # OF POINTS ALONG THE PATH = 432 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860183 0.674870 0.591519 2 6 0 -2.875601 -0.608858 0.150207 3 6 0 -3.510155 -1.043849 -1.067959 4 6 0 -3.396175 -0.178855 -2.242447 5 6 0 -4.284981 1.075018 -1.893820 6 6 0 -3.855607 1.671468 -0.569557 7 1 0 -1.942077 -0.089421 -0.095192 8 1 0 -2.370370 0.172874 -2.378849 9 1 0 -3.759818 -0.653422 -3.155329 10 1 0 -4.158778 1.781607 -2.717426 11 1 0 -5.338709 0.782334 -1.885839 12 1 0 -2.853216 2.104152 -0.669112 13 6 0 -3.205627 1.304608 1.819418 14 1 0 -2.178992 1.618971 1.618877 15 1 0 -3.785938 2.193115 2.085165 16 1 0 -3.209695 0.637439 2.683187 17 6 0 -5.274427 0.219340 0.945208 18 1 0 -5.277718 -0.539352 1.731226 19 1 0 -5.825111 1.084468 1.323458 20 1 0 -5.836561 -0.173266 0.094756 21 6 0 -4.382846 -2.224197 -1.134165 22 1 0 -3.743323 -3.043545 -1.505296 23 1 0 -4.776270 -2.539389 -0.168266 24 1 0 -5.177694 -2.108643 -1.874745 25 6 0 -2.633252 -1.645341 1.256558 26 1 0 -3.381981 -1.557417 2.048336 27 1 0 -2.744995 -2.656272 0.854483 28 6 0 -1.227573 -1.519991 1.874853 29 1 0 -1.125558 -0.547594 2.364011 30 1 0 -1.155530 -2.274597 2.667784 31 6 0 0.748903 -0.697601 0.637195 32 1 0 0.573686 0.236569 1.174250 33 6 0 -0.093507 -1.712855 0.894756 34 6 0 0.021041 -3.087609 0.296952 35 1 0 -0.835993 -3.329380 -0.343446 36 1 0 0.918297 -3.213899 -0.307476 37 1 0 0.041441 -3.847503 1.085373 38 6 0 1.958440 -0.680342 -0.246609 39 1 0 1.857518 0.130757 -0.979739 40 7 0 -5.968748 4.128562 0.710862 41 1 0 -4.532999 2.491774 -0.290363 42 1 0 2.045352 -1.606755 -0.819154 43 6 0 3.247246 -0.434176 0.563017 44 1 0 3.120308 0.468286 1.169515 45 1 0 3.379110 -1.268001 1.264584 46 6 0 4.485611 -0.298823 -0.287574 47 6 0 4.897561 -1.531970 -1.041735 48 1 0 5.905444 -1.465671 -1.449746 49 1 0 4.867255 -2.405349 -0.382125 50 1 0 4.217347 -1.738804 -1.875339 51 6 0 5.144172 0.870808 -0.317040 52 1 0 4.772855 1.687951 0.298419 53 6 0 6.370594 1.186182 -1.095241 54 1 0 6.264060 2.125180 -1.639944 55 1 0 6.651137 0.405234 -1.798450 56 17 0 7.795323 1.428496 -0.001434 57 1 0 -6.879803 4.120276 0.262974 58 1 0 -6.139864 4.252718 1.702992 59 1 0 -5.504113 4.974863 0.396066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3838982 0.0728979 0.0677858 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2443180908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000062 -0.000052 -0.000016 Rot= 1.000000 -0.000134 -0.000018 -0.000005 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710030 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11002097D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73339167D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014098 -0.000071837 0.000157806 2 6 -0.000146728 -0.000161101 -0.000241033 3 6 -0.000043819 -0.000067134 0.000211296 4 6 0.000033637 -0.000000219 -0.000030626 5 6 -0.000200524 -0.000159466 -0.000084501 6 6 0.000033971 0.000025821 0.000049716 7 1 0.000069115 0.000040441 0.000021112 8 1 -0.000022429 -0.000000956 0.000006692 9 1 0.000003935 0.000016114 0.000007150 10 1 0.000017960 0.000050051 -0.000038922 11 1 0.000137787 0.000031152 0.000022566 12 1 0.000113268 0.000041691 -0.000004218 13 6 -0.000060351 -0.000130433 -0.000036663 14 1 0.000080710 0.000038956 0.000002351 15 1 -0.000042869 0.000057420 0.000008374 16 1 0.000011056 0.000041672 -0.000036041 17 6 -0.000025877 0.000089221 -0.000079954 18 1 -0.000006532 -0.000073671 0.000085315 19 1 0.000024056 -0.000036338 -0.000025171 20 1 0.000000642 0.000013398 0.000011848 21 6 -0.000054664 0.000067640 0.000116889 22 1 0.000028950 -0.000013636 0.000026089 23 1 0.000081744 0.000040635 -0.000128108 24 1 0.000051931 0.000011876 0.000012516 25 6 0.000040834 0.000007836 -0.000011020 26 1 0.000021627 0.000002525 -0.000015611 27 1 -0.000023423 0.000013930 -0.000025183 28 6 -0.000036805 -0.000030949 0.000000200 29 1 0.000015297 0.000030739 0.000009368 30 1 -0.000009443 -0.000008380 -0.000001724 31 6 0.000030621 -0.000028837 -0.000040595 32 1 0.000010256 0.000010406 -0.000000036 33 6 0.000021976 0.000032669 -0.000013147 34 6 0.000099540 0.000068263 -0.000089070 35 1 -0.000193422 -0.000025778 -0.000067544 36 1 0.000043377 0.000050916 0.000000818 37 1 0.000001388 -0.000111501 0.000155306 38 6 -0.000034681 -0.000032465 -0.000009840 39 1 0.000000971 -0.000024355 0.000037206 40 7 0.000003680 0.000436494 -0.000685635 41 1 -0.000135765 0.000124536 0.000018685 42 1 0.000002900 0.000075824 0.000040848 43 6 -0.000008760 -0.000096255 -0.000078736 44 1 0.000018542 0.000126885 0.000056407 45 1 -0.000014047 -0.000033228 0.000025293 46 6 0.000118412 0.000096713 -0.000038897 47 6 -0.000073468 0.000164318 0.000120570 48 1 0.000201642 -0.000005119 -0.000100643 49 1 -0.000003826 -0.000065132 0.000074967 50 1 -0.000104942 -0.000032139 -0.000090859 51 6 -0.000072406 -0.000050793 0.000020221 52 1 0.000017708 -0.000079476 -0.000051803 53 6 -0.000048085 0.000053646 0.000010269 54 1 -0.000015425 -0.000055234 0.000029126 55 1 -0.000011127 -0.000018391 -0.000020681 56 17 0.000039355 -0.000007327 0.000025078 57 1 0.000319665 -0.000019139 0.000221884 58 1 -0.000151292 -0.000022968 0.000352340 59 1 -0.000169942 -0.000399531 0.000107949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685635 RMS 0.000105720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt433 Step number 1 out of a maximum of 20 Point Number: 433 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14574 NET REACTION COORDINATE UP TO THIS POINT = 67.95018 # OF POINTS ALONG THE PATH = 433 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860783 0.674536 0.591930 2 6 0 -2.875314 -0.609226 0.149116 3 6 0 -3.510230 -1.043801 -1.067841 4 6 0 -3.396498 -0.178532 -2.242417 5 6 0 -4.285590 1.075041 -1.893734 6 6 0 -3.856613 1.672174 -0.568789 7 1 0 -1.941855 -0.088450 -0.095217 8 1 0 -2.370866 0.173284 -2.378892 9 1 0 -3.760189 -0.652837 -3.155320 10 1 0 -4.159337 1.782247 -2.717106 11 1 0 -5.338717 0.782296 -1.885219 12 1 0 -2.854038 2.105744 -0.667827 13 6 0 -3.206354 1.304076 1.819533 14 1 0 -2.179293 1.618847 1.619582 15 1 0 -3.787065 2.192731 2.085283 16 1 0 -3.210358 0.636995 2.683066 17 6 0 -5.274913 0.218521 0.945126 18 1 0 -5.278799 -0.540811 1.731124 19 1 0 -5.825540 1.083437 1.323620 20 1 0 -5.837029 -0.173371 0.094410 21 6 0 -4.382427 -2.223936 -1.133609 22 1 0 -3.742837 -3.043662 -1.504421 23 1 0 -4.774925 -2.538741 -0.167883 24 1 0 -5.177184 -2.108227 -1.874264 25 6 0 -2.632760 -1.645428 1.255462 26 1 0 -3.382201 -1.558307 2.046567 27 1 0 -2.743757 -2.656149 0.852603 28 6 0 -1.227946 -1.519175 1.874991 29 1 0 -1.126530 -0.546516 2.364076 30 1 0 -1.156260 -2.273750 2.668019 31 6 0 0.750568 -0.697196 0.640242 32 1 0 0.576929 0.235895 1.179653 33 6 0 -0.093510 -1.711635 0.895235 34 6 0 0.018155 -3.085494 0.294181 35 1 0 -0.834151 -3.319049 -0.356716 36 1 0 0.921889 -3.215689 -0.299701 37 1 0 0.023737 -3.847781 1.081565 38 6 0 1.959083 -0.679312 -0.244495 39 1 0 1.857651 0.133272 -0.975638 40 7 0 -5.970895 4.128119 0.710811 41 1 0 -4.535880 2.492179 -0.289918 42 1 0 2.043894 -1.604303 -0.818980 43 6 0 3.249731 -0.436053 0.563063 44 1 0 3.125328 0.466434 1.171088 45 1 0 3.381568 -1.271057 1.263456 46 6 0 4.487344 -0.299646 -0.289247 47 6 0 4.900289 -1.533067 -1.041275 48 1 0 5.893553 -1.453952 -1.483371 49 1 0 4.907648 -2.398204 -0.369497 50 1 0 4.197114 -1.764461 -1.849526 51 6 0 5.144034 0.870658 -0.318660 52 1 0 4.771205 1.686397 0.297101 53 6 0 6.370163 1.188816 -1.095798 54 1 0 6.263192 2.129539 -1.636899 55 1 0 6.650662 0.410363 -1.801928 56 17 0 7.795555 1.427303 -0.001426 57 1 0 -6.880944 4.118391 0.263334 58 1 0 -6.143735 4.251107 1.703958 59 1 0 -5.505697 4.972419 0.396081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3840154 0.0728805 0.0677739 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2164385923 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000061 0.000043 0.000031 Rot= 1.000000 -0.000056 -0.000012 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709549 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10846245D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73543621D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004393 0.000118250 -0.000194983 2 6 0.000211623 0.000260698 0.000367565 3 6 0.000094880 0.000119934 -0.000299625 4 6 -0.000091047 0.000036905 0.000075452 5 6 0.000312388 0.000245814 0.000130270 6 6 -0.000122165 0.000039522 -0.000133288 7 1 -0.000147087 -0.000083449 -0.000030579 8 1 0.000046532 0.000015176 0.000001468 9 1 -0.000012888 -0.000032667 -0.000030040 10 1 -0.000040336 -0.000077399 0.000047177 11 1 -0.000202962 -0.000051450 -0.000034546 12 1 -0.000203273 -0.000062240 0.000003427 13 6 0.000136120 0.000156325 0.000042742 14 1 -0.000188085 -0.000036276 -0.000006587 15 1 0.000073160 -0.000116176 -0.000033283 16 1 -0.000005426 -0.000044437 0.000115040 17 6 -0.000009376 -0.000124507 0.000132743 18 1 0.000032254 0.000116557 -0.000121296 19 1 -0.000014777 0.000024884 0.000018817 20 1 0.000003435 -0.000016525 -0.000018561 21 6 0.000011297 -0.000089310 -0.000293249 22 1 -0.000045667 0.000103422 0.000026259 23 1 -0.000145730 -0.000079636 0.000199250 24 1 0.000018855 -0.000066163 0.000051570 25 6 -0.000071425 -0.000030045 0.000000002 26 1 -0.000021955 -0.000003981 0.000019029 27 1 0.000037685 -0.000013787 0.000048201 28 6 0.000048731 0.000046437 -0.000003636 29 1 -0.000015148 -0.000062728 -0.000019729 30 1 0.000018829 0.000004448 -0.000016181 31 6 -0.000011501 0.000021534 0.000070384 32 1 -0.000009086 0.000015437 0.000002608 33 6 -0.000055499 -0.000094105 0.000027279 34 6 -0.000214286 -0.000079204 0.000200827 35 1 0.000237352 0.000027272 0.000115570 36 1 -0.000038760 -0.000044252 -0.000057610 37 1 0.000054267 0.000171292 -0.000268930 38 6 0.000075054 0.000051227 0.000034378 39 1 0.000007042 0.000052776 -0.000061924 40 7 -0.000069847 -0.000697388 0.001127580 41 1 0.000249686 -0.000265352 -0.000040351 42 1 -0.000004503 -0.000113292 -0.000073212 43 6 0.000042899 0.000160564 0.000135111 44 1 -0.000017475 -0.000231320 -0.000094076 45 1 0.000021968 0.000052731 -0.000042415 46 6 -0.000194489 -0.000184439 0.000050166 47 6 0.000159614 -0.000225489 -0.000187733 48 1 -0.000302224 0.000019549 0.000182279 49 1 0.000004714 0.000058817 -0.000078491 50 1 0.000154201 0.000058596 0.000099101 51 6 0.000138439 0.000079904 -0.000064871 52 1 -0.000033347 0.000135124 0.000092184 53 6 0.000084231 -0.000083866 -0.000027388 54 1 0.000024301 0.000097756 -0.000042067 55 1 0.000006992 0.000048628 0.000043053 56 17 -0.000079992 -0.000027049 -0.000051995 57 1 -0.000421155 0.000048953 -0.000328646 58 1 0.000223578 0.000002876 -0.000668907 59 1 0.000263773 0.000645125 -0.000135331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127580 RMS 0.000172041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt434 Step number 1 out of a maximum of 20 Point Number: 434 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15952 NET REACTION COORDINATE UP TO THIS POINT = 68.10970 # OF POINTS ALONG THE PATH = 434 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860828 0.675185 0.591502 2 6 0 -2.875772 -0.608442 0.150477 3 6 0 -3.510051 -1.043548 -1.067472 4 6 0 -3.395900 -0.178533 -2.242045 5 6 0 -4.285330 1.075072 -1.894044 6 6 0 -3.856553 1.672020 -0.569616 7 1 0 -1.942456 -0.088517 -0.094678 8 1 0 -2.370094 0.173547 -2.378016 9 1 0 -3.758969 -0.653365 -3.155144 10 1 0 -4.159138 1.781649 -2.717689 11 1 0 -5.338875 0.782011 -1.886210 12 1 0 -2.854274 2.105383 -0.668866 13 6 0 -3.206476 1.304987 1.819365 14 1 0 -2.179556 1.618974 1.619098 15 1 0 -3.786657 2.193865 2.084449 16 1 0 -3.210754 0.638289 2.683509 17 6 0 -5.275071 0.219309 0.944917 18 1 0 -5.278419 -0.539630 1.730843 19 1 0 -5.825751 1.084233 1.323368 20 1 0 -5.837013 -0.173085 0.094258 21 6 0 -4.382663 -2.223844 -1.133667 22 1 0 -3.743278 -3.043266 -1.504885 23 1 0 -4.775880 -2.539058 -0.167792 24 1 0 -5.177592 -2.108047 -1.873942 25 6 0 -2.633304 -1.644643 1.256957 26 1 0 -3.380991 -1.555563 2.049534 27 1 0 -2.746961 -2.655498 0.855375 28 6 0 -1.226943 -1.520687 1.874084 29 1 0 -1.124308 -0.549214 2.365042 30 1 0 -1.154477 -2.276850 2.665488 31 6 0 0.750263 -0.696790 0.638039 32 1 0 0.576265 0.236155 1.177820 33 6 0 -0.093491 -1.711791 0.892811 34 6 0 0.019682 -3.085293 0.292113 35 1 0 -0.849451 -3.333803 -0.328787 36 1 0 0.904575 -3.204108 -0.331535 37 1 0 0.063197 -3.845104 1.079597 38 6 0 1.959625 -0.677988 -0.245991 39 1 0 1.860458 0.137355 -0.974587 40 7 0 -5.970496 4.127807 0.713873 41 1 0 -4.534597 2.491792 -0.290135 42 1 0 2.043748 -1.601495 -0.823332 43 6 0 3.249965 -0.439413 0.563610 44 1 0 3.125652 0.460062 1.175178 45 1 0 3.380780 -1.277348 1.260468 46 6 0 4.487761 -0.301004 -0.287782 47 6 0 4.904685 -1.534252 -1.038331 48 1 0 5.897456 -1.451507 -1.478967 49 1 0 4.914766 -2.398635 -0.365961 50 1 0 4.203543 -1.768394 -1.847014 51 6 0 5.142185 0.870940 -0.318457 52 1 0 4.767984 1.686812 0.296940 53 6 0 6.367849 1.190888 -1.095951 54 1 0 6.260647 2.133020 -1.634926 55 1 0 6.648159 0.414231 -1.803888 56 17 0 7.793706 1.427042 -0.002062 57 1 0 -6.880301 4.119529 0.263945 58 1 0 -6.144176 4.250508 1.705795 59 1 0 -5.505595 4.974580 0.401122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3840094 0.0728922 0.0677813 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2126022774 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000115 0.000023 0.000043 Rot= 1.000000 -0.000101 -0.000023 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710085 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10990102D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73440749D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030921 -0.000061813 0.000106849 2 6 -0.000061415 -0.000070124 -0.000142255 3 6 -0.000028684 -0.000016035 0.000078630 4 6 0.000020196 -0.000004184 -0.000071681 5 6 -0.000113800 -0.000094797 -0.000018546 6 6 0.000076638 -0.000046993 0.000074947 7 1 0.000068812 0.000029882 0.000012116 8 1 -0.000061848 -0.000022082 0.000007266 9 1 0.000023704 0.000043272 0.000066842 10 1 0.000011887 0.000033169 -0.000034244 11 1 0.000091450 0.000020119 0.000013438 12 1 0.000024541 0.000004050 -0.000005092 13 6 0.000018224 -0.000039302 -0.000001826 14 1 0.000010712 0.000031689 -0.000003770 15 1 -0.000014444 0.000020134 0.000018969 16 1 -0.000018399 0.000030800 -0.000051251 17 6 0.000034717 0.000020595 -0.000031862 18 1 0.000002808 -0.000034796 0.000030897 19 1 -0.000015670 0.000012058 -0.000009205 20 1 -0.000006460 0.000010775 0.000013374 21 6 -0.000015538 0.000029988 0.000117720 22 1 0.000021620 0.000000356 0.000009253 23 1 0.000047399 0.000027740 -0.000077985 24 1 -0.000003701 0.000000129 -0.000049681 25 6 0.000038270 0.000026230 0.000019750 26 1 0.000001036 0.000002868 0.000000325 27 1 -0.000010306 -0.000002657 -0.000009150 28 6 -0.000007620 -0.000012100 -0.000011518 29 1 0.000003971 0.000013438 0.000005105 30 1 -0.000004590 -0.000009628 0.000015345 31 6 -0.000044375 -0.000000827 0.000028796 32 1 -0.000006314 -0.000057045 -0.000019106 33 6 0.000079934 0.000082798 -0.000022790 34 6 0.000107667 0.000177841 -0.000074239 35 1 -0.000191783 -0.000063965 -0.000154680 36 1 0.000088666 0.000019762 -0.000039776 37 1 -0.000002505 -0.000156566 0.000233334 38 6 -0.000050656 0.000004958 -0.000036021 39 1 -0.000007554 -0.000031050 0.000025281 40 7 0.000086863 0.000342226 -0.000537331 41 1 -0.000094916 0.000093327 -0.000023743 42 1 -0.000003647 0.000010397 -0.000003319 43 6 0.000023422 -0.000077165 -0.000022534 44 1 0.000000975 0.000081705 0.000045156 45 1 -0.000006635 -0.000007469 0.000005824 46 6 0.000091514 0.000070725 -0.000024659 47 6 -0.000073603 0.000060423 0.000101278 48 1 0.000166904 -0.000015981 -0.000056124 49 1 -0.000039322 -0.000015837 0.000008543 50 1 -0.000045617 -0.000010853 -0.000052174 51 6 -0.000078759 -0.000021455 0.000036770 52 1 0.000011983 -0.000064883 -0.000044171 53 6 -0.000042818 0.000063984 0.000018190 54 1 -0.000013229 -0.000030076 0.000013067 55 1 -0.000001278 -0.000037797 -0.000031314 56 17 0.000026504 -0.000006340 0.000021363 57 1 0.000149539 -0.000024492 0.000125365 58 1 -0.000112980 -0.000010513 0.000301624 59 1 -0.000120568 -0.000318614 0.000104628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537331 RMS 0.000082660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt435 Step number 1 out of a maximum of 20 Point Number: 435 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14874 NET REACTION COORDINATE UP TO THIS POINT = 68.25844 # OF POINTS ALONG THE PATH = 435 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861214 0.675239 0.592628 2 6 0 -2.875240 -0.608007 0.150104 3 6 0 -3.509790 -1.042949 -1.067253 4 6 0 -3.396068 -0.177849 -2.241819 5 6 0 -4.285782 1.075249 -1.893199 6 6 0 -3.857306 1.672486 -0.568276 7 1 0 -1.941762 -0.087264 -0.094250 8 1 0 -2.370623 0.174259 -2.378217 9 1 0 -3.759504 -0.652410 -3.154501 10 1 0 -4.159742 1.782457 -2.716592 11 1 0 -5.338842 0.781877 -1.884944 12 1 0 -2.855054 2.106302 -0.667434 13 6 0 -3.206677 1.305304 1.819994 14 1 0 -2.179961 1.620362 1.619449 15 1 0 -3.787578 2.193694 2.086090 16 1 0 -3.210289 0.638064 2.683481 17 6 0 -5.275019 0.218892 0.946147 18 1 0 -5.278506 -0.540396 1.732035 19 1 0 -5.826000 1.083837 1.324529 20 1 0 -5.837151 -0.173124 0.095505 21 6 0 -4.382234 -2.223061 -1.133455 22 1 0 -3.742799 -3.042367 -1.505396 23 1 0 -4.774657 -2.538512 -0.167765 24 1 0 -5.177333 -2.106766 -1.873940 25 6 0 -2.632722 -1.643893 1.256901 26 1 0 -3.379624 -1.553573 2.050128 27 1 0 -2.748272 -2.654777 0.855868 28 6 0 -1.225888 -1.521137 1.872908 29 1 0 -1.122398 -0.549685 2.363931 30 1 0 -1.153454 -2.277367 2.664360 31 6 0 0.749530 -0.696754 0.635249 32 1 0 0.574156 0.235969 1.174402 33 6 0 -0.092959 -1.712284 0.890816 34 6 0 0.022713 -3.087154 0.293503 35 1 0 -0.857339 -3.348999 -0.308477 36 1 0 0.896878 -3.199296 -0.347237 37 1 0 0.090206 -3.842499 1.085896 38 6 0 1.959443 -0.677346 -0.247790 39 1 0 1.860557 0.137912 -0.976269 40 7 0 -5.973141 4.127131 0.712643 41 1 0 -4.536773 2.492385 -0.289906 42 1 0 2.045129 -1.600739 -0.825092 43 6 0 3.248889 -0.438126 0.563349 44 1 0 3.124135 0.462455 1.173944 45 1 0 3.378593 -1.275517 1.261158 46 6 0 4.487630 -0.300581 -0.286821 47 6 0 4.902716 -1.533028 -1.040017 48 1 0 5.910218 -1.464991 -1.450595 49 1 0 4.876031 -2.405388 -0.378723 50 1 0 4.221062 -1.743948 -1.871814 51 6 0 5.142568 0.870688 -0.316459 52 1 0 4.768786 1.686243 0.298938 53 6 0 6.367823 1.189283 -1.094787 54 1 0 6.260299 2.130444 -1.635094 55 1 0 6.646814 0.411120 -1.801983 56 17 0 7.794788 1.426374 -0.002100 57 1 0 -6.882328 4.117992 0.262665 58 1 0 -6.148271 4.249149 1.705447 59 1 0 -5.507013 4.971807 0.399953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3841158 0.0728862 0.0677765 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1948077145 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000058 0.000002 0.000017 Rot= 1.000000 -0.000052 -0.000012 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709645 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11166218D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73516240D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064383 0.000151840 -0.000181314 2 6 0.000134759 0.000161286 0.000291590 3 6 0.000061372 0.000067937 -0.000130913 4 6 -0.000058923 0.000039856 0.000141913 5 6 0.000211102 0.000184468 0.000089937 6 6 -0.000195533 0.000090770 -0.000162156 7 1 -0.000175065 -0.000079327 -0.000025443 8 1 0.000098926 0.000042785 -0.000002970 9 1 -0.000042348 -0.000063449 -0.000128053 10 1 -0.000041161 -0.000064857 0.000048396 11 1 -0.000146655 -0.000028416 -0.000029426 12 1 -0.000088068 -0.000013891 0.000013927 13 6 0.000053650 0.000063774 0.000055036 14 1 -0.000098464 -0.000020261 0.000011304 15 1 0.000057073 -0.000103693 -0.000048327 16 1 0.000034257 -0.000003275 0.000097042 17 6 -0.000109995 -0.000010004 0.000089959 18 1 0.000021103 0.000076618 -0.000062493 19 1 0.000048391 -0.000062376 0.000002323 20 1 0.000000219 -0.000032863 -0.000023265 21 6 -0.000042024 -0.000033880 -0.000272816 22 1 -0.000042231 0.000081349 0.000041450 23 1 -0.000102808 -0.000061222 0.000111501 24 1 0.000108773 -0.000060862 0.000135341 25 6 -0.000048257 -0.000050478 -0.000018437 26 1 0.000016294 -0.000005143 -0.000018094 27 1 0.000021396 0.000010209 0.000022179 28 6 0.000025955 -0.000004511 -0.000003827 29 1 -0.000005801 -0.000031713 -0.000009436 30 1 0.000010330 0.000013571 -0.000034337 31 6 0.000084358 -0.000011513 -0.000108677 32 1 0.000006370 0.000129949 0.000040372 33 6 -0.000169098 -0.000201727 0.000041923 34 6 -0.000165262 -0.000511473 0.000191427 35 1 0.000541766 0.000155608 0.000317743 36 1 -0.000255411 -0.000038608 0.000190662 37 1 -0.000052913 0.000428900 -0.000628172 38 6 0.000075713 0.000008482 0.000013817 39 1 0.000009171 0.000049203 -0.000043172 40 7 -0.000235467 -0.000629364 0.000908910 41 1 0.000220779 -0.000240581 -0.000000347 42 1 0.000005832 -0.000017215 -0.000000560 43 6 -0.000037994 0.000129825 0.000057997 44 1 -0.000007567 -0.000159751 -0.000082467 45 1 0.000013302 0.000034205 -0.000020439 46 6 -0.000182778 -0.000177418 0.000049565 47 6 0.000130934 -0.000065502 -0.000152775 48 1 -0.000247222 0.000050678 0.000107287 49 1 0.000046607 -0.000026346 0.000026313 50 1 0.000027322 0.000028446 0.000020269 51 6 0.000157269 0.000033030 -0.000054657 52 1 -0.000024982 0.000140236 0.000090473 53 6 0.000084900 -0.000133308 -0.000021404 54 1 0.000032879 0.000068643 -0.000032868 55 1 0.000005794 0.000080024 0.000069639 56 17 -0.000067311 -0.000008181 -0.000065308 57 1 -0.000169327 0.000062406 -0.000177220 58 1 0.000185899 -0.000000649 -0.000621297 59 1 0.000215786 0.000567760 -0.000117622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908910 RMS 0.000166591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt436 Step number 1 out of a maximum of 20 Point Number: 436 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16205 NET REACTION COORDINATE UP TO THIS POINT = 68.42050 # OF POINTS ALONG THE PATH = 436 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860817 0.675100 0.592273 2 6 0 -2.875656 -0.608073 0.150172 3 6 0 -3.510370 -1.042819 -1.067557 4 6 0 -3.396822 -0.177276 -2.241742 5 6 0 -4.286221 1.076070 -1.892835 6 6 0 -3.857133 1.672498 -0.568346 7 1 0 -1.942688 -0.087898 -0.095263 8 1 0 -2.371120 0.174994 -2.377892 9 1 0 -3.760144 -0.651618 -3.155065 10 1 0 -4.160413 1.782979 -2.716248 11 1 0 -5.339734 0.782926 -1.884810 12 1 0 -2.854967 2.106108 -0.667691 13 6 0 -3.206196 1.304456 1.820239 14 1 0 -2.179596 1.619299 1.619677 15 1 0 -3.786768 2.192654 2.086302 16 1 0 -3.209227 0.637318 2.683873 17 6 0 -5.274909 0.218691 0.945795 18 1 0 -5.277687 -0.540261 1.731633 19 1 0 -5.825599 1.083250 1.324620 20 1 0 -5.836839 -0.173983 0.095245 21 6 0 -4.382478 -2.223415 -1.133877 22 1 0 -3.742950 -3.042462 -1.505573 23 1 0 -4.775179 -2.539168 -0.168052 24 1 0 -5.177669 -2.107673 -1.873765 25 6 0 -2.632391 -1.644891 1.255819 26 1 0 -3.380165 -1.557010 2.048392 27 1 0 -2.745176 -2.655492 0.853347 28 6 0 -1.226260 -1.520207 1.873057 29 1 0 -1.123609 -0.548058 2.362693 30 1 0 -1.153913 -2.275282 2.665466 31 6 0 0.749343 -0.697235 0.634034 32 1 0 0.573656 0.237451 1.170415 33 6 0 -0.092649 -1.712822 0.892384 34 6 0 0.022650 -3.087827 0.295514 35 1 0 -0.840858 -3.335223 -0.333037 36 1 0 0.912731 -3.209661 -0.319657 37 1 0 0.057062 -3.846224 1.084074 38 6 0 1.959607 -0.679476 -0.248631 39 1 0 1.859847 0.132655 -0.980690 40 7 0 -5.973421 4.126110 0.714875 41 1 0 -4.535372 2.491805 -0.288349 42 1 0 2.047416 -1.605002 -0.822107 43 6 0 3.247521 -0.434689 0.562685 44 1 0 3.120555 0.467626 1.169500 45 1 0 3.378103 -1.269050 1.263851 46 6 0 4.486543 -0.299325 -0.286786 47 6 0 4.899000 -1.531732 -1.041876 48 1 0 5.913305 -1.470647 -1.435890 49 1 0 4.853167 -2.408700 -0.387238 50 1 0 4.228060 -1.728589 -1.886221 51 6 0 5.144616 0.870478 -0.316241 52 1 0 4.773172 1.687651 0.299076 53 6 0 6.370638 1.185741 -1.094908 54 1 0 6.263976 2.124738 -1.639477 55 1 0 6.650525 0.404849 -1.798358 56 17 0 7.795859 1.427527 -0.001779 57 1 0 -6.884018 4.116974 0.266861 58 1 0 -6.145250 4.248942 1.707040 59 1 0 -5.509772 4.973233 0.401115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3841247 0.0728776 0.0677707 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2302333159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000030 -0.000035 -0.000064 Rot= 1.000000 -0.000069 -0.000009 0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709858 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11110770D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73336416D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033315 -0.000082989 0.000106420 2 6 -0.000092852 -0.000088316 -0.000096432 3 6 -0.000019613 -0.000026860 0.000016098 4 6 0.000000299 -0.000009873 -0.000133788 5 6 -0.000131408 -0.000098900 -0.000056764 6 6 0.000119198 -0.000085421 0.000080006 7 1 0.000130618 0.000064527 0.000004835 8 1 -0.000051052 -0.000018634 0.000004854 9 1 0.000032299 0.000049217 0.000106042 10 1 0.000015006 0.000039827 -0.000033765 11 1 0.000086775 0.000016321 0.000017711 12 1 0.000017718 0.000011141 -0.000007149 13 6 0.000061210 -0.000042112 -0.000076518 14 1 0.000007776 0.000040765 -0.000026469 15 1 -0.000049711 0.000077212 0.000036503 16 1 -0.000050784 -0.000038754 0.000014128 17 6 0.000132234 -0.000037840 -0.000042432 18 1 -0.000003422 -0.000072040 0.000056062 19 1 -0.000085269 0.000088114 -0.000000332 20 1 -0.000007104 0.000038125 0.000020769 21 6 -0.000006671 0.000034951 0.000109137 22 1 0.000040638 -0.000009752 -0.000002782 23 1 0.000027418 0.000017834 -0.000029516 24 1 -0.000041171 0.000003139 -0.000085819 25 6 0.000021245 0.000023890 0.000022216 26 1 -0.000030555 0.000001784 0.000018368 27 1 0.000001532 -0.000017805 0.000000075 28 6 0.000006744 0.000000689 -0.000014106 29 1 -0.000004643 0.000004551 0.000002454 30 1 -0.000003803 -0.000013141 0.000027779 31 6 -0.000108327 -0.000000697 0.000093422 32 1 -0.000001966 -0.000108098 -0.000023855 33 6 0.000143819 0.000142975 -0.000048075 34 6 0.000109256 0.000412139 -0.000098822 35 1 -0.000399160 -0.000105238 -0.000285940 36 1 0.000237854 0.000007948 -0.000152059 37 1 0.000023851 -0.000350698 0.000489045 38 6 -0.000044348 0.000025686 -0.000000421 39 1 -0.000005026 -0.000013505 0.000007541 40 7 0.000204446 0.000368360 -0.000521705 41 1 -0.000124604 0.000146613 -0.000008354 42 1 -0.000016752 -0.000053483 -0.000030454 43 6 0.000016457 -0.000030399 -0.000022283 44 1 0.000009684 0.000085360 0.000053385 45 1 -0.000002827 -0.000025793 0.000019158 46 6 0.000069024 0.000109490 -0.000019922 47 6 -0.000088600 -0.000125873 -0.000095087 48 1 -0.000096651 -0.000046792 -0.000013954 49 1 0.000029636 0.000171615 -0.000146289 50 1 0.000157658 -0.000015128 0.000219395 51 6 -0.000060783 0.000007365 0.000048703 52 1 0.000014815 -0.000077462 -0.000046277 53 6 -0.000027761 0.000049177 0.000024944 54 1 -0.000015792 -0.000019892 0.000011622 55 1 0.000002788 -0.000055022 -0.000050360 56 17 0.000083711 0.000009224 0.000041024 57 1 0.000058812 -0.000022588 0.000060146 58 1 -0.000118122 -0.000012559 0.000361325 59 1 -0.000140433 -0.000342375 0.000096565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521705 RMS 0.000113117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt437 Step number 1 out of a maximum of 20 Point Number: 437 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15037 NET REACTION COORDINATE UP TO THIS POINT = 68.57087 # OF POINTS ALONG THE PATH = 437 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861263 0.674134 0.593132 2 6 0 -2.875481 -0.608585 0.149353 3 6 0 -3.510406 -1.042742 -1.068342 4 6 0 -3.397403 -0.176801 -2.242270 5 6 0 -4.286967 1.076044 -1.892238 6 6 0 -3.857898 1.672242 -0.567068 7 1 0 -1.942005 -0.087827 -0.094968 8 1 0 -2.372016 0.175540 -2.378886 9 1 0 -3.761324 -0.650772 -3.155025 10 1 0 -4.161318 1.783815 -2.715198 11 1 0 -5.340095 0.782524 -1.883792 12 1 0 -2.855830 2.106156 -0.666472 13 6 0 -3.206640 1.303429 1.820931 14 1 0 -2.180143 1.618765 1.620366 15 1 0 -3.787723 2.191498 2.087794 16 1 0 -3.210255 0.635263 2.683942 17 6 0 -5.274805 0.217501 0.946842 18 1 0 -5.278028 -0.542041 1.732388 19 1 0 -5.826060 1.082368 1.325498 20 1 0 -5.837093 -0.174127 0.096107 21 6 0 -4.382663 -2.223114 -1.134828 22 1 0 -3.742755 -3.042327 -1.506205 23 1 0 -4.775579 -2.538589 -0.169100 24 1 0 -5.177551 -2.107364 -1.875658 25 6 0 -2.632387 -1.645584 1.255041 26 1 0 -3.381519 -1.559146 2.046662 27 1 0 -2.742891 -2.656318 0.852009 28 6 0 -1.227019 -1.519195 1.873507 29 1 0 -1.125413 -0.546477 2.362246 30 1 0 -1.154721 -2.273399 2.666830 31 6 0 0.750276 -0.697077 0.637594 32 1 0 0.575803 0.235988 1.176208 33 6 0 -0.092939 -1.711776 0.893273 34 6 0 0.020122 -3.086024 0.293616 35 1 0 -0.830610 -3.320915 -0.359756 36 1 0 0.925650 -3.216908 -0.298191 37 1 0 0.024356 -3.847739 1.082540 38 6 0 1.959368 -0.679981 -0.246615 39 1 0 1.857939 0.130502 -0.980316 40 7 0 -5.974659 4.125684 0.714252 41 1 0 -4.537148 2.491800 -0.287678 42 1 0 2.045508 -1.606856 -0.818648 43 6 0 3.248746 -0.433418 0.562060 44 1 0 3.122553 0.470043 1.167913 45 1 0 3.380604 -1.266726 1.264451 46 6 0 4.487018 -0.298431 -0.289083 47 6 0 4.898200 -1.531872 -1.042791 48 1 0 5.900817 -1.462238 -1.463181 49 1 0 4.880493 -2.402221 -0.379220 50 1 0 4.209760 -1.746902 -1.866996 51 6 0 5.145749 0.870845 -0.317796 52 1 0 4.774333 1.687232 0.298046 53 6 0 6.372279 1.186604 -1.095432 54 1 0 6.265992 2.126209 -1.638840 55 1 0 6.652212 0.406136 -1.799751 56 17 0 7.797651 1.426792 -0.001450 57 1 0 -6.885102 4.115517 0.266118 58 1 0 -6.147262 4.248142 1.707202 59 1 0 -5.510312 4.971115 0.400013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3841961 0.0728535 0.0677556 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1468434983 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000111 -0.000012 -0.000002 Rot= 1.000000 -0.000054 -0.000011 -0.000006 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709724 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10922113D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73446497D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120640 0.000177557 -0.000148654 2 6 0.000073342 0.000069439 0.000153796 3 6 -0.000001079 0.000029392 -0.000007715 4 6 -0.000005799 0.000046702 0.000148930 5 6 0.000121426 0.000139531 0.000089366 6 6 -0.000198068 0.000024029 -0.000148786 7 1 -0.000162434 -0.000059178 -0.000022965 8 1 0.000072087 0.000035377 -0.000010415 9 1 -0.000040786 -0.000059494 -0.000154596 10 1 -0.000039174 -0.000060058 0.000049878 11 1 -0.000080730 -0.000002023 -0.000025056 12 1 -0.000018865 0.000007804 0.000021225 13 6 -0.000049854 -0.000030637 0.000108430 14 1 -0.000024514 0.000003124 0.000026086 15 1 0.000069701 -0.000116127 -0.000051597 16 1 0.000052760 0.000085990 0.000002347 17 6 -0.000244348 0.000087297 0.000044627 18 1 0.000008691 0.000055136 -0.000032795 19 1 0.000119434 -0.000150573 -0.000011713 20 1 0.000000529 -0.000052984 -0.000011911 21 6 -0.000066441 -0.000035010 -0.000176838 22 1 -0.000049598 0.000076193 0.000057263 23 1 -0.000018348 -0.000022072 0.000002721 24 1 0.000135240 -0.000040120 0.000141837 25 6 -0.000000567 -0.000048543 -0.000023713 26 1 0.000045796 0.000004224 -0.000033606 27 1 -0.000010283 0.000016531 -0.000001839 28 6 -0.000015805 0.000007611 0.000005279 29 1 -0.000003901 -0.000005433 -0.000000099 30 1 0.000017226 -0.000010054 -0.000028806 31 6 0.000199159 -0.000008502 -0.000152368 32 1 0.000013541 0.000196473 0.000058430 33 6 -0.000237652 -0.000213048 0.000103077 34 6 -0.000198723 -0.000560417 0.000188174 35 1 0.000454443 0.000114971 0.000376436 36 1 -0.000279766 0.000006349 0.000113303 37 1 0.000014273 0.000443648 -0.000637454 38 6 0.000040425 -0.000070052 -0.000030543 39 1 0.000003882 -0.000000856 0.000027643 40 7 -0.000284506 -0.000411724 0.000485597 41 1 0.000159685 -0.000173505 -0.000003577 42 1 0.000024199 0.000127705 0.000053795 43 6 -0.000014232 0.000044196 0.000034276 44 1 -0.000003564 -0.000104458 -0.000049935 45 1 0.000006728 0.000032113 -0.000033350 46 6 -0.000083493 -0.000141050 0.000013032 47 6 0.000104404 0.000232219 0.000111237 48 1 0.000159379 0.000067552 -0.000033375 49 1 0.000003556 -0.000247533 0.000237648 50 1 -0.000252997 -0.000023220 -0.000286867 51 6 0.000110514 -0.000002661 -0.000068940 52 1 -0.000027310 0.000104941 0.000059690 53 6 0.000067729 -0.000108590 -0.000049506 54 1 0.000021019 0.000030745 -0.000013131 55 1 -0.000009614 0.000108773 0.000078750 56 17 -0.000080246 -0.000027905 -0.000051500 57 1 0.000059417 0.000050663 -0.000010271 58 1 0.000097358 0.000003845 -0.000421073 59 1 0.000126114 0.000355699 -0.000059877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637454 RMS 0.000143462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt438 Step number 1 out of a maximum of 20 Point Number: 438 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15644 NET REACTION COORDINATE UP TO THIS POINT = 68.72732 # OF POINTS ALONG THE PATH = 438 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862015 0.674815 0.592418 2 6 0 -2.876031 -0.607925 0.150168 3 6 0 -3.510355 -1.042518 -1.067780 4 6 0 -3.396794 -0.176552 -2.241682 5 6 0 -4.286957 1.076210 -1.892534 6 6 0 -3.858363 1.672414 -0.567967 7 1 0 -1.943385 -0.087097 -0.094919 8 1 0 -2.371230 0.176358 -2.377449 9 1 0 -3.759550 -0.650781 -3.155383 10 1 0 -4.161401 1.783385 -2.715725 11 1 0 -5.340301 0.782562 -1.884726 12 1 0 -2.856302 2.106527 -0.666910 13 6 0 -3.207978 1.303892 1.820833 14 1 0 -2.181265 1.618634 1.620718 15 1 0 -3.788470 2.192141 2.086653 16 1 0 -3.211518 0.636755 2.684345 17 6 0 -5.276174 0.217581 0.945218 18 1 0 -5.278967 -0.541886 1.730528 19 1 0 -5.826963 1.081686 1.324572 20 1 0 -5.837723 -0.174835 0.094307 21 6 0 -4.382326 -2.223185 -1.134609 22 1 0 -3.742815 -3.042121 -1.506397 23 1 0 -4.775071 -2.539191 -0.168976 24 1 0 -5.177347 -2.107223 -1.874529 25 6 0 -2.632523 -1.644899 1.255586 26 1 0 -3.380672 -1.557710 2.047851 27 1 0 -2.744664 -2.655385 0.852656 28 6 0 -1.226792 -1.519742 1.873671 29 1 0 -1.124924 -0.547994 2.364198 30 1 0 -1.154388 -2.275553 2.665397 31 6 0 0.751119 -0.696198 0.638023 32 1 0 0.577369 0.237292 1.177399 33 6 0 -0.092855 -1.711121 0.893207 34 6 0 0.019688 -3.084545 0.291909 35 1 0 -0.841993 -3.325966 -0.341633 36 1 0 0.912148 -3.207657 -0.319726 37 1 0 0.047361 -3.845984 1.077699 38 6 0 1.960073 -0.677242 -0.246397 39 1 0 1.859802 0.137936 -0.974749 40 7 0 -5.975141 4.124480 0.716374 41 1 0 -4.536908 2.491475 -0.288106 42 1 0 2.044436 -1.600303 -0.823838 43 6 0 3.250835 -0.437804 0.562388 44 1 0 3.126732 0.462146 1.173283 45 1 0 3.382060 -1.275063 1.259855 46 6 0 4.488536 -0.300222 -0.289337 47 6 0 4.903501 -1.533479 -1.040736 48 1 0 5.895805 -1.451508 -1.483749 49 1 0 4.914214 -2.398031 -0.367976 50 1 0 4.199876 -1.767230 -1.848152 51 6 0 5.144551 0.870827 -0.319285 52 1 0 4.771319 1.687008 0.296362 53 6 0 6.370839 1.189590 -1.096296 54 1 0 6.264497 2.131456 -1.635954 55 1 0 6.651264 0.412447 -1.803511 56 17 0 7.796064 1.425701 -0.001699 57 1 0 -6.884697 4.115616 0.266462 58 1 0 -6.149256 4.246468 1.708249 59 1 0 -5.510818 4.971912 0.404340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3842798 0.0728497 0.0677537 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1332401801 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000075 0.000067 0.000017 Rot= 1.000000 -0.000067 -0.000015 -0.000012 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709894 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10915478D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73435616D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092538 -0.000160125 0.000111600 2 6 -0.000094863 -0.000071884 -0.000096481 3 6 -0.000006772 -0.000006253 -0.000001552 4 6 -0.000002286 -0.000030009 -0.000175363 5 6 -0.000113082 -0.000133889 -0.000125296 6 6 0.000180148 -0.000018272 0.000130619 7 1 0.000161227 0.000072115 0.000010616 8 1 -0.000070766 -0.000029396 0.000014544 9 1 0.000038124 0.000069659 0.000154758 10 1 0.000016407 0.000051589 -0.000047784 11 1 0.000070447 0.000006265 0.000014394 12 1 -0.000014727 -0.000014634 -0.000009313 13 6 0.000077721 -0.000019313 -0.000151351 14 1 0.000013461 0.000040908 -0.000019230 15 1 -0.000081597 0.000107046 0.000044690 16 1 -0.000049114 -0.000083322 0.000054847 17 6 0.000252566 -0.000064155 -0.000054009 18 1 0.000013559 -0.000081144 0.000072383 19 1 -0.000149488 0.000146168 0.000010465 20 1 -0.000009191 0.000062523 0.000016041 21 6 0.000035702 0.000053682 0.000115386 22 1 0.000064887 -0.000029900 -0.000017971 23 1 -0.000000791 0.000002444 0.000017212 24 1 -0.000083313 0.000004698 -0.000116905 25 6 -0.000002356 0.000034117 0.000046017 26 1 -0.000045947 0.000003036 0.000027765 27 1 0.000011792 -0.000022940 0.000010952 28 6 0.000022614 -0.000017964 -0.000014304 29 1 0.000003503 0.000021274 0.000007918 30 1 -0.000012265 -0.000006197 0.000030656 31 6 -0.000203549 0.000010749 0.000205983 32 1 -0.000021942 -0.000204133 -0.000060007 33 6 0.000236397 0.000200344 -0.000107069 34 6 0.000138136 0.000494937 -0.000213267 35 1 -0.000346997 -0.000105144 -0.000269255 36 1 0.000192588 0.000005844 -0.000111852 37 1 0.000032245 -0.000367164 0.000518317 38 6 0.000012895 0.000086392 0.000102409 39 1 0.000013404 0.000055490 -0.000073060 40 7 0.000276266 0.000388285 -0.000481896 41 1 -0.000138259 0.000150521 0.000024097 42 1 -0.000023641 -0.000184533 -0.000085467 43 6 0.000002307 -0.000041547 -0.000056140 44 1 0.000001814 0.000084969 0.000048476 45 1 -0.000012777 -0.000056046 0.000042204 46 6 0.000072251 0.000106303 -0.000035697 47 6 -0.000057001 -0.000202385 -0.000109124 48 1 -0.000142667 -0.000037836 0.000078274 49 1 -0.000022458 0.000144481 -0.000166575 50 1 0.000232449 0.000047012 0.000198278 51 6 -0.000082679 0.000025966 0.000041521 52 1 0.000020360 -0.000093878 -0.000049168 53 6 -0.000063622 0.000128405 0.000030243 54 1 -0.000016645 -0.000038082 0.000020702 55 1 0.000001105 -0.000085782 -0.000069456 56 17 0.000042117 -0.000005865 0.000038647 57 1 -0.000012678 -0.000016009 0.000007166 58 1 -0.000100764 -0.000012155 0.000363397 59 1 -0.000161713 -0.000365269 0.000107014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518317 RMS 0.000128884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt439 Step number 1 out of a maximum of 20 Point Number: 439 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15341 NET REACTION COORDINATE UP TO THIS POINT = 68.88073 # OF POINTS ALONG THE PATH = 439 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862229 0.674765 0.593361 2 6 0 -2.875434 -0.607377 0.150646 3 6 0 -3.509623 -1.042043 -1.067332 4 6 0 -3.396356 -0.176395 -2.241470 5 6 0 -4.286983 1.075980 -1.892420 6 6 0 -3.859104 1.672732 -0.566974 7 1 0 -1.942208 -0.086181 -0.093505 8 1 0 -2.371038 0.176401 -2.377494 9 1 0 -3.759456 -0.650858 -3.154287 10 1 0 -4.161295 1.783641 -2.715464 11 1 0 -5.340022 0.781789 -1.884637 12 1 0 -2.857375 2.107341 -0.666019 13 6 0 -3.208051 1.304599 1.821186 14 1 0 -2.181555 1.620072 1.620764 15 1 0 -3.789434 2.192622 2.087694 16 1 0 -3.211627 0.636572 2.684394 17 6 0 -5.275512 0.217484 0.946831 18 1 0 -5.278531 -0.542150 1.732280 19 1 0 -5.827454 1.082124 1.325411 20 1 0 -5.837457 -0.174215 0.095864 21 6 0 -4.381741 -2.222577 -1.134252 22 1 0 -3.741903 -3.041389 -1.506772 23 1 0 -4.774614 -2.538891 -0.168645 24 1 0 -5.177017 -2.106278 -1.874671 25 6 0 -2.632354 -1.643715 1.256978 26 1 0 -3.378986 -1.553989 2.050595 27 1 0 -2.747447 -2.654584 0.855792 28 6 0 -1.225034 -1.520777 1.872175 29 1 0 -1.121586 -0.549549 2.363639 30 1 0 -1.152012 -2.277287 2.663258 31 6 0 0.749920 -0.695136 0.634830 32 1 0 0.574681 0.236714 1.175131 33 6 0 -0.092418 -1.710937 0.889411 34 6 0 0.023097 -3.084824 0.290212 35 1 0 -0.855326 -3.344205 -0.314555 36 1 0 0.898537 -3.197076 -0.348421 37 1 0 0.087799 -3.841827 1.080998 38 6 0 1.959732 -0.675552 -0.248689 39 1 0 1.861928 0.140869 -0.976452 40 7 0 -5.977434 4.124320 0.716445 41 1 0 -4.539120 2.491660 -0.287730 42 1 0 2.043503 -1.598883 -0.827150 43 6 0 3.249693 -0.439211 0.562380 44 1 0 3.125824 0.459953 1.174914 45 1 0 3.378869 -1.278259 1.258381 46 6 0 4.488316 -0.301010 -0.287855 47 6 0 4.904523 -1.533811 -1.039790 48 1 0 5.903480 -1.456970 -1.467152 49 1 0 4.899021 -2.401576 -0.372519 50 1 0 4.212330 -1.758032 -1.858394 51 6 0 5.143220 0.870503 -0.317087 52 1 0 4.769115 1.685658 0.298807 53 6 0 6.368595 1.190409 -1.094912 54 1 0 6.261294 2.133001 -1.632827 55 1 0 6.647261 0.413897 -1.804104 56 17 0 7.796180 1.424632 -0.002263 57 1 0 -6.886181 4.115810 0.264573 58 1 0 -6.153696 4.245328 1.708826 59 1 0 -5.511351 4.970143 0.405413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3843885 0.0728557 0.0677581 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1317118463 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000002 0.000018 0.000065 Rot= 1.000000 -0.000084 -0.000021 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709865 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11080012D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73517070D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166281 0.000221840 -0.000105311 2 6 0.000043052 0.000053165 0.000094146 3 6 -0.000008749 -0.000023455 0.000040769 4 6 0.000003233 0.000071086 0.000174233 5 6 0.000080346 0.000137610 0.000147884 6 6 -0.000231913 -0.000032309 -0.000188203 7 1 -0.000151436 -0.000053887 -0.000017971 8 1 0.000062469 0.000041395 -0.000016266 9 1 -0.000037902 -0.000066083 -0.000157957 10 1 -0.000030484 -0.000055805 0.000052420 11 1 -0.000025282 0.000005307 -0.000018710 12 1 0.000015006 0.000030750 0.000025736 13 6 -0.000055881 -0.000028218 0.000141003 14 1 -0.000030411 0.000003091 0.000025034 15 1 0.000083520 -0.000138189 -0.000050764 16 1 0.000054389 0.000122000 -0.000030358 17 6 -0.000348730 0.000147160 0.000047659 18 1 0.000006121 0.000048627 -0.000032124 19 1 0.000181526 -0.000215199 -0.000033076 20 1 0.000008359 -0.000064094 0.000006360 21 6 -0.000107178 -0.000061809 -0.000131770 22 1 -0.000070533 0.000101494 0.000074004 23 1 0.000033255 0.000009019 -0.000069553 24 1 0.000168269 -0.000040015 0.000148151 25 6 0.000037500 -0.000050981 -0.000035741 26 1 0.000057755 0.000000811 -0.000042339 27 1 -0.000015594 0.000015472 -0.000013224 28 6 -0.000023265 0.000009675 -0.000007743 29 1 -0.000009429 -0.000022613 -0.000008281 30 1 0.000027020 -0.000011009 -0.000027214 31 6 0.000240073 -0.000038409 -0.000251495 32 1 0.000019412 0.000253634 0.000077112 33 6 -0.000251521 -0.000185872 0.000135800 34 6 -0.000113218 -0.000489533 0.000236702 35 1 0.000332592 0.000078402 0.000208319 36 1 -0.000140323 -0.000025821 0.000111761 37 1 -0.000073969 0.000378640 -0.000517682 38 6 -0.000031343 -0.000108445 -0.000175529 39 1 -0.000021100 -0.000096990 0.000100474 40 7 -0.000292871 -0.000295192 0.000284052 41 1 0.000159371 -0.000156981 -0.000024611 42 1 0.000030918 0.000259437 0.000116146 43 6 -0.000010955 -0.000014396 0.000058949 44 1 -0.000004903 -0.000053564 -0.000028368 45 1 0.000005208 0.000066556 -0.000034201 46 6 -0.000061026 -0.000123578 0.000016969 47 6 0.000041791 0.000278058 0.000135382 48 1 0.000243819 0.000030887 -0.000087931 49 1 -0.000015465 -0.000214960 0.000203356 50 1 -0.000256730 -0.000030646 -0.000257072 51 6 0.000072498 -0.000033041 -0.000034444 52 1 -0.000021118 0.000097256 0.000056910 53 6 0.000057643 -0.000133355 -0.000033937 54 1 0.000022485 0.000036360 -0.000027784 55 1 0.000003094 0.000106463 0.000094713 56 17 -0.000107694 -0.000032286 -0.000063561 57 1 0.000134779 0.000031835 0.000066653 58 1 0.000058167 0.000001100 -0.000333919 59 1 0.000099070 0.000259604 -0.000023558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517682 RMS 0.000133940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt440 Step number 1 out of a maximum of 20 Point Number: 440 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15265 NET REACTION COORDINATE UP TO THIS POINT = 69.03338 # OF POINTS ALONG THE PATH = 440 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861997 0.675021 0.593269 2 6 0 -2.875385 -0.607190 0.150485 3 6 0 -3.509328 -1.041460 -1.067782 4 6 0 -3.395991 -0.174779 -2.241238 5 6 0 -4.286864 1.077292 -1.891523 6 6 0 -3.858822 1.673062 -0.566630 7 1 0 -1.942929 -0.085684 -0.094181 8 1 0 -2.370603 0.178720 -2.376674 9 1 0 -3.758355 -0.648756 -3.155173 10 1 0 -4.161547 1.785062 -2.714272 11 1 0 -5.339968 0.783065 -1.883986 12 1 0 -2.856964 2.107965 -0.665080 13 6 0 -3.208293 1.303878 1.821941 14 1 0 -2.181974 1.619907 1.621841 15 1 0 -3.789703 2.191316 2.088740 16 1 0 -3.211051 0.635924 2.684847 17 6 0 -5.275908 0.216813 0.945860 18 1 0 -5.278298 -0.543044 1.730892 19 1 0 -5.827288 1.080467 1.325403 20 1 0 -5.837199 -0.175628 0.094811 21 6 0 -4.380660 -2.222481 -1.135411 22 1 0 -3.740723 -3.040729 -1.508031 23 1 0 -4.773011 -2.539402 -0.170015 24 1 0 -5.175808 -2.106255 -1.875187 25 6 0 -2.631637 -1.644459 1.255559 26 1 0 -3.378916 -1.556517 2.048612 27 1 0 -2.745216 -2.654863 0.852852 28 6 0 -1.225263 -1.520311 1.872325 29 1 0 -1.122669 -0.548657 2.362861 30 1 0 -1.152481 -2.276125 2.664009 31 6 0 0.749340 -0.695552 0.632771 32 1 0 0.573327 0.239015 1.169630 33 6 0 -0.091952 -1.711842 0.891140 34 6 0 0.024644 -3.087147 0.294846 35 1 0 -0.845511 -3.341542 -0.322211 36 1 0 0.907787 -3.204324 -0.331526 37 1 0 0.073828 -3.843965 1.084602 38 6 0 1.959268 -0.676264 -0.250087 39 1 0 1.859691 0.138381 -0.978940 40 7 0 -5.978550 4.122400 0.719113 41 1 0 -4.537963 2.491687 -0.286638 42 1 0 2.046162 -1.599503 -0.826757 43 6 0 3.248057 -0.435385 0.561472 44 1 0 3.122631 0.465652 1.170675 45 1 0 3.377745 -1.271658 1.260436 46 6 0 4.487094 -0.299494 -0.288149 47 6 0 4.899974 -1.531839 -1.042909 48 1 0 5.910425 -1.467248 -1.446112 49 1 0 4.864417 -2.406609 -0.384949 50 1 0 4.222797 -1.735652 -1.880327 51 6 0 5.144955 0.870424 -0.317080 52 1 0 4.773279 1.687185 0.298666 53 6 0 6.371103 1.186434 -1.095281 54 1 0 6.264949 2.126716 -1.637811 55 1 0 6.650513 0.406929 -1.800370 56 17 0 7.796689 1.424921 -0.001881 57 1 0 -6.887899 4.113660 0.268908 58 1 0 -6.153289 4.243170 1.711200 59 1 0 -5.514292 4.970156 0.408312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3844225 0.0728546 0.0677606 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1947061439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000019 -0.000013 -0.000043 Rot= 1.000000 -0.000116 -0.000019 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710095 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11110900D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73396000D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122999 -0.000188952 0.000118558 2 6 -0.000074551 -0.000014295 -0.000093564 3 6 0.000046825 0.000044337 -0.000003671 4 6 -0.000003942 -0.000038918 -0.000127032 5 6 -0.000059836 -0.000113462 -0.000157835 6 6 0.000205008 0.000074816 0.000131205 7 1 0.000117650 0.000030985 0.000007395 8 1 -0.000061208 -0.000031816 0.000016669 9 1 0.000028112 0.000063209 0.000126730 10 1 0.000006975 0.000034907 -0.000042836 11 1 0.000020452 -0.000001160 0.000011866 12 1 -0.000059809 -0.000043318 -0.000024153 13 6 0.000039880 -0.000017593 -0.000117195 14 1 0.000017292 0.000029165 -0.000015705 15 1 -0.000058381 0.000071668 0.000025986 16 1 -0.000028274 -0.000059126 0.000058660 17 6 0.000249399 -0.000082420 -0.000022462 18 1 0.000014475 -0.000041299 0.000044685 19 1 -0.000142832 0.000141158 0.000019604 20 1 -0.000007489 0.000055563 -0.000000110 21 6 0.000046403 0.000058036 0.000054675 22 1 0.000056459 -0.000024800 -0.000016005 23 1 -0.000036120 -0.000019644 0.000055178 24 1 -0.000080159 -0.000007178 -0.000102450 25 6 -0.000036046 0.000023175 0.000045502 26 1 -0.000028839 -0.000010831 0.000011349 27 1 0.000016491 -0.000015491 0.000008113 28 6 0.000009314 -0.000038423 -0.000018064 29 1 0.000006699 0.000039417 0.000012395 30 1 -0.000021705 -0.000007645 0.000026233 31 6 -0.000221394 0.000019936 0.000218033 32 1 -0.000016180 -0.000223820 -0.000066858 33 6 0.000209260 0.000121270 -0.000121871 34 6 0.000072599 0.000337210 -0.000158220 35 1 -0.000207326 -0.000032178 -0.000143762 36 1 0.000122550 0.000007441 -0.000042680 37 1 0.000029091 -0.000227961 0.000335598 38 6 0.000060496 0.000108583 0.000167396 39 1 0.000031145 0.000111801 -0.000117156 40 7 0.000232883 0.000288241 -0.000260938 41 1 -0.000115184 0.000103462 0.000031785 42 1 -0.000025077 -0.000253984 -0.000109387 43 6 -0.000015291 0.000027937 -0.000060622 44 1 0.000005486 0.000029660 0.000013113 45 1 -0.000010879 -0.000046092 0.000032856 46 6 0.000039331 0.000095942 -0.000021149 47 6 -0.000037078 -0.000112544 -0.000068698 48 1 -0.000104815 0.000003968 0.000008924 49 1 0.000025823 0.000069243 -0.000059015 50 1 0.000090122 0.000009762 0.000108930 51 6 -0.000047018 0.000030368 0.000038536 52 1 0.000020115 -0.000081157 -0.000047239 53 6 -0.000042285 0.000109792 0.000030450 54 1 -0.000008465 -0.000048508 0.000024664 55 1 -0.000002624 -0.000079545 -0.000070267 56 17 0.000084100 0.000013698 0.000047869 57 1 -0.000044326 -0.000006513 -0.000036246 58 1 -0.000057657 -0.000022571 0.000220606 59 1 -0.000126647 -0.000263505 0.000071628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337210 RMS 0.000098755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt441 Step number 1 out of a maximum of 20 Point Number: 441 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14884 NET REACTION COORDINATE UP TO THIS POINT = 69.18223 # OF POINTS ALONG THE PATH = 441 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862476 0.673643 0.593889 2 6 0 -2.875358 -0.607438 0.149657 3 6 0 -3.509025 -1.041121 -1.068960 4 6 0 -3.396128 -0.174063 -2.242041 5 6 0 -4.287231 1.077642 -1.891572 6 6 0 -3.859571 1.673067 -0.565335 7 1 0 -1.942166 -0.085775 -0.093777 8 1 0 -2.370925 0.179430 -2.377548 9 1 0 -3.758994 -0.647505 -3.155495 10 1 0 -4.161801 1.786242 -2.713789 11 1 0 -5.340219 0.783185 -1.884151 12 1 0 -2.857992 2.107966 -0.663893 13 6 0 -3.209073 1.302521 1.822610 14 1 0 -2.182727 1.619276 1.622940 15 1 0 -3.791360 2.189682 2.089931 16 1 0 -3.212201 0.633624 2.685115 17 6 0 -5.275631 0.215441 0.946674 18 1 0 -5.278380 -0.544493 1.731823 19 1 0 -5.828415 1.079543 1.325480 20 1 0 -5.837072 -0.176317 0.095373 21 6 0 -4.379998 -2.222468 -1.137133 22 1 0 -3.738901 -3.040625 -1.508941 23 1 0 -4.773531 -2.539474 -0.171902 24 1 0 -5.174646 -2.106984 -1.878335 25 6 0 -2.631928 -1.645303 1.254507 26 1 0 -3.380940 -1.559681 2.046271 27 1 0 -2.742185 -2.655776 0.850786 28 6 0 -1.226478 -1.518837 1.872880 29 1 0 -1.125000 -0.546021 2.361642 30 1 0 -1.154133 -2.273109 2.666180 31 6 0 0.750259 -0.696058 0.636305 32 1 0 0.575166 0.237063 1.174359 33 6 0 -0.092322 -1.711153 0.892623 34 6 0 0.021640 -3.085505 0.293828 35 1 0 -0.831653 -3.323285 -0.354327 36 1 0 0.924092 -3.214237 -0.302630 37 1 0 0.032599 -3.846395 1.082868 38 6 0 1.959676 -0.679118 -0.247892 39 1 0 1.859002 0.131294 -0.982253 40 7 0 -5.979406 4.122072 0.720802 41 1 0 -4.539738 2.491502 -0.284991 42 1 0 2.045671 -1.606727 -0.819519 43 6 0 3.248795 -0.432576 0.560904 44 1 0 3.122612 0.470954 1.166497 45 1 0 3.380334 -1.265777 1.263565 46 6 0 4.487194 -0.298157 -0.290036 47 6 0 4.898039 -1.531747 -1.043890 48 1 0 5.903402 -1.464436 -1.458017 49 1 0 4.873237 -2.403656 -0.382201 50 1 0 4.213630 -1.742002 -1.872996 51 6 0 5.146393 0.870911 -0.318983 52 1 0 4.775237 1.687673 0.296542 53 6 0 6.373306 1.185713 -1.096375 54 1 0 6.267913 2.125226 -1.640101 55 1 0 6.652834 0.404825 -1.800400 56 17 0 7.798349 1.425101 -0.001882 57 1 0 -6.889307 4.113120 0.271261 58 1 0 -6.153075 4.241879 1.713694 59 1 0 -5.515379 4.968912 0.409402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3844184 0.0728330 0.0677479 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1197609867 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000106 -0.000049 -0.000006 Rot= 1.000000 -0.000086 -0.000014 -0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709921 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11001752D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73393417D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176907 0.000266433 -0.000121044 2 6 0.000068128 0.000010268 0.000088615 3 6 -0.000057491 -0.000050143 0.000024821 4 6 0.000009119 0.000093098 0.000145143 5 6 0.000056636 0.000143459 0.000230628 6 6 -0.000277923 -0.000099651 -0.000189661 7 1 -0.000159371 -0.000047658 -0.000012185 8 1 0.000032776 0.000028055 -0.000015926 9 1 -0.000029567 -0.000066975 -0.000147883 10 1 -0.000014917 -0.000038772 0.000032719 11 1 -0.000008511 -0.000005367 -0.000015717 12 1 0.000054878 0.000046882 0.000029412 13 6 0.000006647 0.000008236 0.000124439 14 1 -0.000089534 -0.000014351 0.000018843 15 1 0.000082828 -0.000122976 -0.000042751 16 1 0.000036032 0.000095732 -0.000027943 17 6 -0.000397600 0.000158668 0.000038535 18 1 -0.000001239 0.000043406 -0.000033466 19 1 0.000225092 -0.000247230 -0.000054906 20 1 0.000014124 -0.000059471 0.000014175 21 6 -0.000127931 -0.000061628 -0.000091350 22 1 -0.000067094 0.000100125 0.000073741 23 1 0.000067170 0.000033774 -0.000116491 24 1 0.000172957 -0.000027048 0.000146556 25 6 0.000047193 -0.000033140 -0.000049139 26 1 0.000031587 0.000011539 -0.000018607 27 1 -0.000013892 0.000019432 -0.000003269 28 6 -0.000013107 0.000040794 0.000036284 29 1 -0.000012176 -0.000054865 -0.000010545 30 1 0.000027360 0.000010109 -0.000041419 31 6 0.000280532 -0.000059897 -0.000276947 32 1 0.000021743 0.000277725 0.000090559 33 6 -0.000238663 -0.000149081 0.000136859 34 6 -0.000103024 -0.000384644 0.000179660 35 1 0.000236032 0.000037621 0.000196205 36 1 -0.000134297 -0.000009081 0.000007569 37 1 -0.000015318 0.000266585 -0.000394673 38 6 -0.000083547 -0.000172051 -0.000232467 39 1 -0.000044747 -0.000160976 0.000173181 40 7 -0.000269194 -0.000258782 0.000185052 41 1 0.000148488 -0.000162080 -0.000053902 42 1 0.000035316 0.000370262 0.000159505 43 6 0.000015724 -0.000023148 0.000075920 44 1 -0.000001716 -0.000049282 -0.000023315 45 1 0.000015607 0.000058169 -0.000051154 46 6 -0.000042877 -0.000109965 0.000019484 47 6 -0.000000325 0.000179582 0.000120982 48 1 0.000176623 0.000022894 -0.000053380 49 1 0.000003935 -0.000112576 0.000106778 50 1 -0.000161572 -0.000037902 -0.000159648 51 6 0.000061555 -0.000047797 -0.000046253 52 1 -0.000025342 0.000093766 0.000057489 53 6 0.000058643 -0.000130439 -0.000057039 54 1 0.000012720 0.000034474 -0.000012271 55 1 -0.000002374 0.000111886 0.000077148 56 17 -0.000053077 -0.000020536 -0.000047063 57 1 0.000120685 0.000004078 0.000084656 58 1 0.000025881 0.000007570 -0.000257533 59 1 0.000123506 0.000242889 -0.000017013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397600 RMS 0.000125061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt442 Step number 1 out of a maximum of 20 Point Number: 442 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15534 NET REACTION COORDINATE UP TO THIS POINT = 69.33757 # OF POINTS ALONG THE PATH = 442 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862852 0.674354 0.593566 2 6 0 -2.875717 -0.607238 0.150036 3 6 0 -3.509349 -1.041160 -1.068444 4 6 0 -3.396238 -0.173894 -2.241453 5 6 0 -4.287683 1.077625 -1.891078 6 6 0 -3.859927 1.672997 -0.565881 7 1 0 -1.943346 -0.085255 -0.094105 8 1 0 -2.371095 0.180064 -2.376811 9 1 0 -3.758481 -0.647574 -3.155553 10 1 0 -4.162621 1.785841 -2.713513 11 1 0 -5.340671 0.782770 -1.883703 12 1 0 -2.858190 2.108216 -0.664115 13 6 0 -3.209575 1.302884 1.822594 14 1 0 -2.183231 1.618946 1.622853 15 1 0 -3.791090 2.190259 2.089428 16 1 0 -3.212594 0.634662 2.685362 17 6 0 -5.276656 0.215598 0.945754 18 1 0 -5.279101 -0.544819 1.730279 19 1 0 -5.827976 1.078907 1.325927 20 1 0 -5.837872 -0.176165 0.094381 21 6 0 -4.380445 -2.222308 -1.136478 22 1 0 -3.740178 -3.040573 -1.508473 23 1 0 -4.773071 -2.539053 -0.171209 24 1 0 -5.175230 -2.106316 -1.876735 25 6 0 -2.631741 -1.644897 1.254752 26 1 0 -3.379965 -1.558498 2.047108 27 1 0 -2.743377 -2.655240 0.851270 28 6 0 -1.225967 -1.519383 1.872580 29 1 0 -1.124272 -0.547593 2.363033 30 1 0 -1.153083 -2.275072 2.664359 31 6 0 0.751765 -0.695722 0.637050 32 1 0 0.578194 0.237431 1.176934 33 6 0 -0.092299 -1.710503 0.891701 34 6 0 0.019966 -3.083756 0.289809 35 1 0 -0.840215 -3.323778 -0.346804 36 1 0 0.914408 -3.208235 -0.318956 37 1 0 0.043703 -3.845580 1.075961 38 6 0 1.960590 -0.676747 -0.247287 39 1 0 1.860023 0.137991 -0.975904 40 7 0 -5.979988 4.120843 0.722719 41 1 0 -4.539422 2.491227 -0.285446 42 1 0 2.045432 -1.599796 -0.824353 43 6 0 3.251041 -0.436685 0.561685 44 1 0 3.126803 0.463852 1.171830 45 1 0 3.382071 -1.273429 1.259836 46 6 0 4.488867 -0.299574 -0.289880 47 6 0 4.903625 -1.532879 -1.041309 48 1 0 5.897677 -1.452831 -1.480518 49 1 0 4.909883 -2.398217 -0.369984 50 1 0 4.202724 -1.763959 -1.851474 51 6 0 5.144929 0.871343 -0.319867 52 1 0 4.771850 1.687461 0.295822 53 6 0 6.371160 1.189812 -1.096950 54 1 0 6.265255 2.132213 -1.635598 55 1 0 6.650636 0.413078 -1.805038 56 17 0 7.797193 1.423692 -0.002594 57 1 0 -6.889136 4.111160 0.272036 58 1 0 -6.155384 4.240584 1.714850 59 1 0 -5.516460 4.969156 0.412634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3845553 0.0728283 0.0677446 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1435136096 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000044 0.000083 0.000032 Rot= 1.000000 -0.000122 -0.000027 -0.000016 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710133 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10939293D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73447406D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116194 -0.000169558 0.000076245 2 6 -0.000032944 -0.000014541 -0.000019528 3 6 0.000027753 0.000061902 -0.000017138 4 6 -0.000052552 -0.000054057 -0.000120751 5 6 -0.000081625 -0.000112490 -0.000162399 6 6 0.000177939 0.000048978 0.000135852 7 1 0.000097983 0.000031625 0.000003004 8 1 -0.000006806 -0.000011606 0.000018817 9 1 0.000022418 0.000060810 0.000104427 10 1 -0.000005173 0.000024056 -0.000031689 11 1 0.000053385 0.000024727 0.000008509 12 1 -0.000063671 -0.000032374 -0.000017674 13 6 0.000036762 -0.000043632 -0.000083201 14 1 0.000036694 0.000041383 -0.000011515 15 1 -0.000056344 0.000063452 0.000021470 16 1 -0.000027736 -0.000037868 0.000029328 17 6 0.000275269 -0.000121207 -0.000017208 18 1 0.000024423 -0.000032827 0.000027315 19 1 -0.000182142 0.000181447 0.000036376 20 1 -0.000018733 0.000043165 -0.000009032 21 6 0.000054174 0.000067317 0.000005209 22 1 0.000056822 -0.000027103 -0.000021593 23 1 -0.000067080 -0.000041591 0.000091764 24 1 -0.000063475 -0.000014561 -0.000074827 25 6 -0.000024443 0.000020650 0.000048298 26 1 -0.000010872 -0.000003156 0.000007229 27 1 0.000005793 -0.000009801 0.000007257 28 6 0.000012224 -0.000028817 -0.000041213 29 1 0.000010940 0.000033966 0.000007943 30 1 -0.000014774 -0.000021976 0.000028522 31 6 -0.000174864 0.000049791 0.000186850 32 1 -0.000014758 -0.000159792 -0.000050110 33 6 0.000138098 0.000084881 -0.000068745 34 6 0.000074124 0.000270487 -0.000096671 35 1 -0.000204724 -0.000050149 -0.000163651 36 1 0.000093090 0.000028172 -0.000041993 37 1 0.000040563 -0.000209087 0.000278757 38 6 0.000050752 0.000135912 0.000169387 39 1 0.000030134 0.000126456 -0.000121797 40 7 0.000154830 0.000190259 -0.000227300 41 1 -0.000089424 0.000093151 0.000018907 42 1 -0.000030831 -0.000289881 -0.000137645 43 6 0.000016240 0.000010977 -0.000041148 44 1 -0.000001581 0.000032347 0.000032518 45 1 -0.000007256 -0.000047157 0.000031523 46 6 0.000021190 0.000043405 -0.000010911 47 6 0.000008340 -0.000085457 -0.000093042 48 1 -0.000072712 -0.000000691 0.000054148 49 1 -0.000021076 0.000016333 -0.000031554 50 1 0.000093416 0.000022221 0.000061847 51 6 -0.000017296 0.000049390 0.000038321 52 1 0.000007179 -0.000049870 -0.000028557 53 6 -0.000007636 0.000083132 0.000054402 54 1 0.000003972 0.000006949 -0.000004476 55 1 0.000004090 -0.000073142 -0.000054923 56 17 -0.000009138 -0.000007528 -0.000004810 57 1 -0.000004190 0.000012954 -0.000022229 58 1 -0.000040471 -0.000008324 0.000180289 59 1 -0.000108082 -0.000202050 0.000062816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289881 RMS 0.000087137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt443 Step number 1 out of a maximum of 20 Point Number: 443 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15078 NET REACTION COORDINATE UP TO THIS POINT = 69.48835 # OF POINTS ALONG THE PATH = 443 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863192 0.674239 0.594216 2 6 0 -2.875350 -0.606491 0.150693 3 6 0 -3.508563 -1.040499 -1.068043 4 6 0 -3.395379 -0.173577 -2.241246 5 6 0 -4.287288 1.077708 -1.891561 6 6 0 -3.860453 1.673517 -0.565215 7 1 0 -1.942428 -0.084346 -0.092619 8 1 0 -2.370161 0.180396 -2.376187 9 1 0 -3.757491 -0.647406 -3.154859 10 1 0 -4.161958 1.786206 -2.713842 11 1 0 -5.340098 0.782807 -1.884475 12 1 0 -2.859110 2.109002 -0.663466 13 6 0 -3.209961 1.303364 1.822878 14 1 0 -2.183495 1.620049 1.623209 15 1 0 -3.792229 2.190715 2.089773 16 1 0 -3.213076 0.634814 2.685576 17 6 0 -5.276260 0.215498 0.946822 18 1 0 -5.278650 -0.544551 1.731803 19 1 0 -5.829531 1.079386 1.325741 20 1 0 -5.837482 -0.176376 0.095403 21 6 0 -4.379687 -2.221810 -1.136563 22 1 0 -3.738985 -3.039723 -1.509488 23 1 0 -4.773063 -2.539456 -0.171384 24 1 0 -5.174693 -2.105570 -1.877176 25 6 0 -2.631876 -1.644029 1.255797 26 1 0 -3.378465 -1.555479 2.049488 27 1 0 -2.746624 -2.654455 0.853414 28 6 0 -1.224730 -1.521033 1.871330 29 1 0 -1.121632 -0.549937 2.363197 30 1 0 -1.151627 -2.277962 2.662066 31 6 0 0.750106 -0.694386 0.634139 32 1 0 0.574657 0.237576 1.174315 33 6 0 -0.091890 -1.710562 0.888894 34 6 0 0.024086 -3.084463 0.289782 35 1 0 -0.854311 -3.344046 -0.314874 36 1 0 0.899464 -3.196404 -0.348986 37 1 0 0.089136 -3.841459 1.080235 38 6 0 1.960003 -0.674564 -0.249511 39 1 0 1.862637 0.142461 -0.976859 40 7 0 -5.981142 4.121206 0.723648 41 1 0 -4.541041 2.491544 -0.285000 42 1 0 2.043185 -1.597824 -0.828593 43 6 0 3.250215 -0.439169 0.561529 44 1 0 3.126747 0.459542 1.174755 45 1 0 3.379235 -1.278677 1.256977 46 6 0 4.488749 -0.300853 -0.288845 47 6 0 4.905168 -1.533682 -1.040649 48 1 0 5.903886 -1.456348 -1.468836 49 1 0 4.900667 -2.401294 -0.372631 50 1 0 4.212179 -1.758656 -1.858731 51 6 0 5.143635 0.870729 -0.318276 52 1 0 4.769584 1.686030 0.297555 53 6 0 6.369182 1.190346 -1.096014 54 1 0 6.262577 2.133183 -1.633840 55 1 0 6.647652 0.413895 -1.805267 56 17 0 7.796350 1.423480 -0.003085 57 1 0 -6.889436 4.113444 0.270888 58 1 0 -6.158221 4.239520 1.716049 59 1 0 -5.515915 4.968584 0.415240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3845478 0.0728394 0.0677518 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0994378062 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000052 -0.000007 0.000062 Rot= 1.000000 -0.000084 -0.000022 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709963 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11078751D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73465015D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146672 0.000261616 -0.000134967 2 6 0.000066504 0.000008865 0.000048651 3 6 -0.000061306 -0.000063009 0.000024798 4 6 0.000059441 0.000096793 0.000117524 5 6 0.000074755 0.000143572 0.000268970 6 6 -0.000251070 -0.000119519 -0.000159958 7 1 -0.000150587 -0.000060106 -0.000008515 8 1 -0.000029662 -0.000000332 -0.000015004 9 1 -0.000017761 -0.000053805 -0.000120740 10 1 -0.000000947 -0.000024497 0.000021945 11 1 -0.000043081 -0.000026769 -0.000016388 12 1 0.000064074 0.000042702 0.000028996 13 6 0.000057172 0.000109708 0.000093068 14 1 -0.000141699 -0.000032690 0.000024456 15 1 0.000093261 -0.000146666 -0.000033337 16 1 0.000027536 0.000069140 -0.000002649 17 6 -0.000410415 0.000234166 0.000041817 18 1 -0.000010684 0.000023308 -0.000011095 19 1 0.000273752 -0.000301157 -0.000078670 20 1 0.000024543 -0.000054058 0.000023296 21 6 -0.000119122 -0.000050943 0.000000682 22 1 -0.000059118 0.000091105 0.000072669 23 1 0.000101576 0.000054525 -0.000169944 24 1 0.000146465 -0.000020234 0.000101917 25 6 0.000053825 -0.000026342 -0.000030892 26 1 0.000016501 0.000002930 -0.000015823 27 1 0.000000220 0.000015060 0.000000895 28 6 -0.000016139 0.000021366 0.000053766 29 1 -0.000019134 -0.000040837 -0.000003329 30 1 0.000015230 0.000020833 -0.000034735 31 6 0.000237903 -0.000055734 -0.000252350 32 1 0.000011258 0.000207370 0.000065010 33 6 -0.000157987 -0.000138461 0.000059662 34 6 -0.000089416 -0.000391633 0.000111727 35 1 0.000318612 0.000069521 0.000190351 36 1 -0.000138477 -0.000025323 0.000105814 37 1 -0.000066905 0.000301249 -0.000397162 38 6 -0.000070096 -0.000176562 -0.000247318 39 1 -0.000044746 -0.000173747 0.000160138 40 7 -0.000213877 -0.000177674 0.000091195 41 1 0.000121416 -0.000135027 -0.000053790 42 1 0.000046128 0.000392055 0.000182656 43 6 -0.000021776 -0.000044393 0.000045634 44 1 -0.000009846 -0.000026105 -0.000033542 45 1 0.000007214 0.000054342 -0.000032561 46 6 -0.000020323 -0.000072908 0.000007157 47 6 -0.000010429 0.000123572 0.000139584 48 1 0.000144658 0.000006913 -0.000055430 49 1 -0.000009679 -0.000063022 0.000050028 50 1 -0.000132191 -0.000013640 -0.000128874 51 6 0.000015322 -0.000052894 -0.000039437 52 1 -0.000009587 0.000066641 0.000038124 53 6 -0.000002724 -0.000068000 -0.000068754 54 1 -0.000002525 -0.000023829 0.000006966 55 1 -0.000004573 0.000082016 0.000064120 56 17 -0.000003404 -0.000010230 0.000001640 57 1 0.000090340 -0.000013950 0.000089301 58 1 0.000010454 0.000004595 -0.000195775 59 1 0.000114453 0.000180137 0.000008479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410415 RMS 0.000119922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt444 Step number 1 out of a maximum of 20 Point Number: 444 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15691 NET REACTION COORDINATE UP TO THIS POINT = 69.64526 # OF POINTS ALONG THE PATH = 444 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862761 0.674412 0.594584 2 6 0 -2.875464 -0.606824 0.150186 3 6 0 -3.509433 -1.040300 -1.068235 4 6 0 -3.396669 -0.172665 -2.240932 5 6 0 -4.288199 1.078530 -1.889887 6 6 0 -3.860341 1.673521 -0.564524 7 1 0 -1.943174 -0.084806 -0.093992 8 1 0 -2.371640 0.181359 -2.376379 9 1 0 -3.759043 -0.646038 -3.155057 10 1 0 -4.163344 1.787121 -2.712115 11 1 0 -5.341144 0.783398 -1.882475 12 1 0 -2.858752 2.108928 -0.662906 13 6 0 -3.209035 1.302711 1.823521 14 1 0 -2.183081 1.619251 1.623227 15 1 0 -3.790728 2.189621 2.091272 16 1 0 -3.211186 0.633925 2.685851 17 6 0 -5.276248 0.215324 0.947137 18 1 0 -5.278189 -0.545098 1.731652 19 1 0 -5.827580 1.078504 1.327383 20 1 0 -5.837569 -0.176584 0.095895 21 6 0 -4.380544 -2.221366 -1.136589 22 1 0 -3.740370 -3.039250 -1.509677 23 1 0 -4.772658 -2.538862 -0.171416 24 1 0 -5.175715 -2.104871 -1.876426 25 6 0 -2.631156 -1.644848 1.254495 26 1 0 -3.378332 -1.557845 2.047799 27 1 0 -2.744305 -2.655032 0.851133 28 6 0 -1.224630 -1.520665 1.870937 29 1 0 -1.121993 -0.549086 2.361652 30 1 0 -1.151697 -2.276565 2.662503 31 6 0 0.749986 -0.695637 0.631810 32 1 0 0.573850 0.238369 1.169242 33 6 0 -0.091365 -1.711887 0.889429 34 6 0 0.025410 -3.086814 0.292551 35 1 0 -0.843793 -3.340625 -0.326080 36 1 0 0.909575 -3.204002 -0.332203 37 1 0 0.073152 -3.843956 1.082281 38 6 0 1.959909 -0.676018 -0.250995 39 1 0 1.860121 0.138479 -0.980020 40 7 0 -5.982389 4.119793 0.724118 41 1 0 -4.540044 2.491474 -0.283812 42 1 0 2.047110 -1.599237 -0.827561 43 6 0 3.248499 -0.434784 0.560596 44 1 0 3.122840 0.466356 1.169590 45 1 0 3.378220 -1.270966 1.259743 46 6 0 4.487568 -0.298758 -0.288923 47 6 0 4.899927 -1.530813 -1.044334 48 1 0 5.909547 -1.465708 -1.449465 49 1 0 4.866057 -2.405530 -0.386481 50 1 0 4.221376 -1.734981 -1.880478 51 6 0 5.145675 0.870948 -0.317080 52 1 0 4.774146 1.687210 0.299218 53 6 0 6.371670 1.187304 -1.095273 54 1 0 6.265493 2.128253 -1.636325 55 1 0 6.650145 0.408535 -1.801694 56 17 0 7.798490 1.423673 -0.002389 57 1 0 -6.891450 4.110243 0.273187 58 1 0 -6.158006 4.239060 1.716302 59 1 0 -5.518617 4.968119 0.414566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3846209 0.0728268 0.0677421 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1407736897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000077 0.000001 -0.000066 Rot= 1.000000 -0.000108 -0.000022 -0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710208 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11132502D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73429443D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051499 -0.000113074 0.000033452 2 6 -0.000060501 -0.000021272 0.000043070 3 6 0.000027650 0.000048624 -0.000017649 4 6 -0.000047297 -0.000047903 -0.000101658 5 6 -0.000106161 -0.000085491 -0.000186872 6 6 0.000145186 0.000010767 0.000113077 7 1 0.000100488 0.000051723 -0.000008338 8 1 0.000037349 0.000010807 0.000011960 9 1 0.000005121 0.000042054 0.000065782 10 1 -0.000020452 -0.000000110 -0.000000605 11 1 0.000069069 0.000043742 0.000009803 12 1 -0.000039676 -0.000015662 -0.000009566 13 6 -0.000014215 -0.000131613 -0.000085552 14 1 0.000115836 0.000066540 -0.000017148 15 1 -0.000078307 0.000089298 0.000025330 16 1 -0.000021640 -0.000026625 0.000042274 17 6 0.000274599 -0.000161302 -0.000036771 18 1 0.000012171 -0.000034798 0.000030308 19 1 -0.000215009 0.000209093 0.000057758 20 1 -0.000023841 0.000044024 -0.000002853 21 6 0.000047624 0.000049072 -0.000048173 22 1 0.000045510 -0.000019889 -0.000011120 23 1 -0.000078394 -0.000052571 0.000115357 24 1 -0.000044399 -0.000016363 -0.000051876 25 6 -0.000014292 0.000008127 0.000038327 26 1 -0.000006779 -0.000004370 -0.000008248 27 1 0.000003461 -0.000021898 -0.000004380 28 6 0.000021393 -0.000036848 -0.000051568 29 1 0.000004944 0.000032238 0.000005449 30 1 -0.000006078 -0.000021886 0.000026248 31 6 -0.000157295 0.000030734 0.000144595 32 1 -0.000004932 -0.000106074 -0.000030497 33 6 0.000075894 0.000074393 -0.000023912 34 6 0.000036183 0.000240034 -0.000031093 35 1 -0.000208606 -0.000034574 -0.000137264 36 1 0.000162432 -0.000007293 -0.000094969 37 1 0.000009051 -0.000188221 0.000252126 38 6 0.000045411 0.000141610 0.000152664 39 1 0.000032385 0.000111452 -0.000102971 40 7 0.000125045 0.000150181 -0.000187360 41 1 -0.000087148 0.000093323 0.000031245 42 1 -0.000033604 -0.000277953 -0.000122715 43 6 -0.000001604 0.000015724 -0.000025009 44 1 0.000008671 0.000025714 0.000025492 45 1 -0.000006105 -0.000022294 0.000014777 46 6 -0.000006323 0.000016268 -0.000006846 47 6 -0.000012815 -0.000041244 -0.000137305 48 1 -0.000086292 0.000014185 0.000015311 49 1 0.000018971 -0.000009415 0.000015706 50 1 0.000070444 0.000002382 0.000079149 51 6 0.000029312 0.000043040 0.000035957 52 1 0.000002887 -0.000017031 -0.000007891 53 6 0.000038127 0.000002480 0.000059096 54 1 0.000023274 0.000042488 -0.000023879 55 1 0.000010191 -0.000027303 -0.000018087 56 17 -0.000045086 -0.000010963 -0.000033595 57 1 0.000030342 0.000026329 -0.000012093 58 1 -0.000038563 -0.000011205 0.000147362 59 1 -0.000112105 -0.000171198 0.000046190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277953 RMS 0.000081557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt445 Step number 1 out of a maximum of 20 Point Number: 445 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15126 NET REACTION COORDINATE UP TO THIS POINT = 69.79652 # OF POINTS ALONG THE PATH = 445 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862992 0.673154 0.594849 2 6 0 -2.875402 -0.607050 0.149914 3 6 0 -3.508347 -1.040130 -1.069358 4 6 0 -3.395573 -0.171862 -2.241650 5 6 0 -4.287679 1.078962 -1.890346 6 6 0 -3.860524 1.673472 -0.563580 7 1 0 -1.942578 -0.084451 -0.093013 8 1 0 -2.370427 0.182717 -2.376314 9 1 0 -3.757747 -0.644711 -3.155833 10 1 0 -4.162742 1.788282 -2.711867 11 1 0 -5.340400 0.784076 -1.883182 12 1 0 -2.859167 2.109214 -0.661445 13 6 0 -3.210220 1.301067 1.824327 14 1 0 -2.183835 1.618983 1.625284 15 1 0 -3.793289 2.187715 2.092257 16 1 0 -3.213032 0.631547 2.686274 17 6 0 -5.276129 0.213750 0.946933 18 1 0 -5.278522 -0.546703 1.731536 19 1 0 -5.830036 1.077250 1.326182 20 1 0 -5.837110 -0.177942 0.095267 21 6 0 -4.378548 -2.222104 -1.138846 22 1 0 -3.736841 -3.039641 -1.510788 23 1 0 -4.772510 -2.540037 -0.173899 24 1 0 -5.172907 -2.106610 -1.880133 25 6 0 -2.631408 -1.645959 1.253565 26 1 0 -3.380421 -1.561427 2.045379 27 1 0 -2.741320 -2.656053 0.848746 28 6 0 -1.226059 -1.519274 1.872085 29 1 0 -1.125004 -0.546690 2.361326 30 1 0 -1.153244 -2.273949 2.664950 31 6 0 0.750425 -0.695362 0.635566 32 1 0 0.575548 0.237952 1.173799 33 6 0 -0.092006 -1.710744 0.891840 34 6 0 0.021734 -3.084992 0.292442 35 1 0 -0.831730 -3.322073 -0.355956 36 1 0 0.924296 -3.214101 -0.304284 37 1 0 0.031949 -3.846332 1.080987 38 6 0 1.959657 -0.678043 -0.248898 39 1 0 1.858909 0.133011 -0.982427 40 7 0 -5.981281 4.119604 0.727285 41 1 0 -4.541031 2.491275 -0.282464 42 1 0 2.045114 -1.605258 -0.821320 43 6 0 3.249287 -0.432449 0.559612 44 1 0 3.123683 0.470605 1.165997 45 1 0 3.380985 -1.266147 1.261477 46 6 0 4.487473 -0.297846 -0.291643 47 6 0 4.898193 -1.531279 -1.045825 48 1 0 5.902977 -1.463123 -1.461334 49 1 0 4.875028 -2.403125 -0.383576 50 1 0 4.212718 -1.742350 -1.873984 51 6 0 5.147039 0.871140 -0.320376 52 1 0 4.776265 1.688036 0.295474 53 6 0 6.374362 1.185757 -1.097330 54 1 0 6.269912 2.125533 -1.641202 55 1 0 6.654391 0.405046 -1.801085 56 17 0 7.798046 1.424506 -0.001830 57 1 0 -6.890901 4.111218 0.277376 58 1 0 -6.155475 4.237253 1.720245 59 1 0 -5.518055 4.967739 0.417882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3845410 0.0728238 0.0677459 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1187159111 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000028 -0.000068 -0.000016 Rot= 1.000000 -0.000099 -0.000017 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709960 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10977133D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73329393D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045221 0.000168904 -0.000077226 2 6 0.000113628 0.000011536 -0.000040870 3 6 -0.000082007 -0.000045062 0.000000171 4 6 0.000050338 0.000095381 0.000101121 5 6 0.000134602 0.000117554 0.000291020 6 6 -0.000190181 -0.000047508 -0.000135120 7 1 -0.000145405 -0.000081430 0.000000943 8 1 -0.000086251 -0.000031419 -0.000009868 9 1 0.000003892 -0.000035432 -0.000078014 10 1 0.000015466 0.000005431 -0.000022679 11 1 -0.000090724 -0.000062454 -0.000019340 12 1 0.000024441 0.000014751 0.000010302 13 6 0.000090082 0.000236549 0.000096852 14 1 -0.000244943 -0.000075246 0.000031273 15 1 0.000137740 -0.000193876 -0.000048665 16 1 0.000024648 0.000056997 -0.000015128 17 6 -0.000444610 0.000298179 0.000068460 18 1 -0.000000060 0.000031586 -0.000014489 19 1 0.000337839 -0.000357170 -0.000105720 20 1 0.000038370 -0.000053390 0.000011175 21 6 -0.000102084 -0.000036587 0.000080258 22 1 -0.000046952 0.000081728 0.000059680 23 1 0.000121777 0.000072629 -0.000207765 24 1 0.000113755 -0.000011265 0.000066911 25 6 0.000026834 -0.000017730 -0.000018249 26 1 0.000008345 0.000005123 0.000009745 27 1 0.000003093 0.000036327 0.000016888 28 6 -0.000042514 0.000043739 0.000073720 29 1 -0.000012019 -0.000035165 0.000001387 30 1 0.000004242 0.000011423 -0.000030742 31 6 0.000228479 -0.000032132 -0.000184406 32 1 0.000005784 0.000131495 0.000048379 33 6 -0.000092479 -0.000130094 0.000016656 34 6 -0.000036901 -0.000361001 0.000005453 35 1 0.000299078 0.000059116 0.000224604 36 1 -0.000276780 0.000033419 0.000129382 37 1 0.000014632 0.000260790 -0.000360960 38 6 -0.000052567 -0.000221523 -0.000202428 39 1 -0.000041534 -0.000137725 0.000133388 40 7 -0.000160920 -0.000148063 0.000089480 41 1 0.000111246 -0.000142760 -0.000055560 42 1 0.000046879 0.000394412 0.000169692 43 6 -0.000009395 0.000000974 0.000010088 44 1 -0.000013035 -0.000033286 -0.000025919 45 1 0.000005496 0.000003948 -0.000003551 46 6 0.000015681 -0.000002678 -0.000008468 47 6 -0.000021735 0.000073277 0.000177147 48 1 0.000139582 -0.000002440 -0.000047070 49 1 0.000010005 0.000000582 -0.000007047 50 1 -0.000112515 -0.000028412 -0.000100444 51 6 -0.000047724 -0.000050814 -0.000038944 52 1 -0.000006879 0.000006105 0.000002269 53 6 -0.000053085 0.000038326 -0.000093308 54 1 -0.000038391 -0.000088941 0.000053858 55 1 -0.000017587 0.000017337 -0.000008465 56 17 0.000137031 0.000013775 0.000074914 57 1 0.000024761 -0.000032073 0.000053940 58 1 0.000010231 0.000010116 -0.000165380 59 1 0.000126078 0.000164165 0.000016670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444610 RMS 0.000119317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt446 Step number 1 out of a maximum of 20 Point Number: 446 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15747 NET REACTION COORDINATE UP TO THIS POINT = 69.95399 # OF POINTS ALONG THE PATH = 446 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864106 0.673689 0.594888 2 6 0 -2.875554 -0.606541 0.150112 3 6 0 -3.508685 -1.039735 -1.068866 4 6 0 -3.396081 -0.171466 -2.241067 5 6 0 -4.288667 1.078924 -1.889574 6 6 0 -3.861725 1.673496 -0.563618 7 1 0 -1.943408 -0.083817 -0.093273 8 1 0 -2.371274 0.183308 -2.376031 9 1 0 -3.757893 -0.644556 -3.155526 10 1 0 -4.163976 1.788070 -2.711384 11 1 0 -5.341438 0.782986 -1.882719 12 1 0 -2.860388 2.109462 -0.661461 13 6 0 -3.211398 1.301851 1.824494 14 1 0 -2.185518 1.618796 1.624913 15 1 0 -3.793570 2.188364 2.092232 16 1 0 -3.213857 0.632666 2.686562 17 6 0 -5.277395 0.213580 0.946604 18 1 0 -5.279336 -0.547531 1.730439 19 1 0 -5.829182 1.076206 1.327476 20 1 0 -5.838280 -0.177718 0.094777 21 6 0 -4.379131 -2.221250 -1.138122 22 1 0 -3.738212 -3.038775 -1.510862 23 1 0 -4.771805 -2.539155 -0.173296 24 1 0 -5.173866 -2.105080 -1.878602 25 6 0 -2.631202 -1.644890 1.254199 26 1 0 -3.379193 -1.559154 2.046888 27 1 0 -2.742689 -2.655016 0.850205 28 6 0 -1.225195 -1.519589 1.871569 29 1 0 -1.123347 -0.547899 2.362283 30 1 0 -1.152191 -2.275527 2.663134 31 6 0 0.752218 -0.695420 0.636016 32 1 0 0.578543 0.237113 1.176543 33 6 0 -0.091722 -1.710336 0.890190 34 6 0 0.020749 -3.083203 0.287672 35 1 0 -0.839863 -3.323617 -0.348191 36 1 0 0.914622 -3.206464 -0.321780 37 1 0 0.046134 -3.845280 1.073681 38 6 0 1.961025 -0.676100 -0.248426 39 1 0 1.860553 0.138740 -0.977121 40 7 0 -5.984147 4.117551 0.728163 41 1 0 -4.542077 2.490934 -0.282728 42 1 0 2.045876 -1.599223 -0.825605 43 6 0 3.251344 -0.436138 0.560701 44 1 0 3.126980 0.464375 1.170889 45 1 0 3.382170 -1.272992 1.258910 46 6 0 4.489255 -0.298904 -0.290665 47 6 0 4.903698 -1.531833 -1.042921 48 1 0 5.898935 -1.452938 -1.479490 49 1 0 4.906827 -2.398093 -0.373124 50 1 0 4.204495 -1.760491 -1.855081 51 6 0 5.145486 0.871846 -0.319892 52 1 0 4.772487 1.687488 0.296224 53 6 0 6.371556 1.190439 -1.097112 54 1 0 6.265752 2.133449 -1.634450 55 1 0 6.649783 0.414159 -1.806480 56 17 0 7.798955 1.422053 -0.003419 57 1 0 -6.892864 4.107895 0.276431 58 1 0 -6.160656 4.235398 1.720412 59 1 0 -5.520642 4.966479 0.419975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3847944 0.0728012 0.0677293 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0975422636 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000036 0.000108 0.000044 Rot= 1.000000 -0.000123 -0.000025 -0.000023 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710236 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10975299D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73487221D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014511 -0.000056041 0.000036643 2 6 -0.000071218 -0.000028698 0.000072623 3 6 -0.000000661 0.000022495 0.000013343 4 6 -0.000051716 -0.000025051 -0.000079098 5 6 -0.000114177 -0.000071492 -0.000164596 6 6 0.000063329 -0.000010284 0.000054284 7 1 0.000075330 0.000061198 0.000002607 8 1 0.000050240 0.000025907 0.000011577 9 1 0.000001360 0.000032274 0.000050732 10 1 -0.000025946 -0.000009755 0.000014732 11 1 0.000100413 0.000053808 0.000005411 12 1 -0.000011549 0.000003282 0.000004774 13 6 -0.000029015 -0.000223887 -0.000078960 14 1 0.000165566 0.000086041 -0.000018464 15 1 -0.000106718 0.000124065 0.000025682 16 1 -0.000014363 -0.000010304 0.000025263 17 6 0.000242570 -0.000166914 -0.000064696 18 1 0.000020584 -0.000039092 0.000029520 19 1 -0.000214995 0.000204968 0.000053279 20 1 -0.000024605 0.000038971 0.000009598 21 6 0.000021521 0.000025519 -0.000091189 22 1 0.000027002 0.000000773 0.000002810 23 1 -0.000071329 -0.000051871 0.000111054 24 1 -0.000003077 -0.000019065 -0.000010086 25 6 0.000003933 0.000011021 0.000014906 26 1 0.000006438 0.000005514 -0.000016467 27 1 -0.000011290 -0.000025762 -0.000006799 28 6 0.000027055 -0.000029276 -0.000055456 29 1 0.000009589 0.000013324 0.000002416 30 1 0.000003355 -0.000012822 0.000013261 31 6 -0.000115437 -0.000002926 0.000095074 32 1 -0.000004413 -0.000031794 -0.000012685 33 6 0.000032991 0.000080561 0.000015395 34 6 -0.000007485 0.000235004 0.000040710 35 1 -0.000203195 -0.000064066 -0.000151154 36 1 0.000196690 -0.000017939 -0.000139858 37 1 0.000012663 -0.000174489 0.000216096 38 6 0.000023859 0.000118166 0.000104209 39 1 0.000020602 0.000076508 -0.000062348 40 7 0.000064765 0.000113046 -0.000162311 41 1 -0.000052990 0.000063385 0.000024532 42 1 -0.000023847 -0.000214650 -0.000102021 43 6 0.000008737 -0.000020595 0.000008112 44 1 0.000002813 0.000021567 0.000030249 45 1 -0.000000160 -0.000003635 -0.000010738 46 6 -0.000022445 -0.000040454 0.000005401 47 6 0.000018334 0.000005974 -0.000108444 48 1 -0.000028729 0.000019821 0.000032329 49 1 -0.000021464 -0.000081901 0.000066479 50 1 0.000036675 0.000015212 0.000000615 51 6 0.000073127 0.000044127 0.000013648 52 1 -0.000007806 0.000029713 0.000022297 53 6 0.000070048 -0.000063710 0.000051900 54 1 0.000036726 0.000081488 -0.000043186 55 1 0.000011775 0.000030407 0.000033584 56 17 -0.000139438 -0.000030095 -0.000092519 57 1 0.000068065 0.000034761 0.000012242 58 1 -0.000029078 -0.000005221 0.000095477 59 1 -0.000103516 -0.000147115 0.000048213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242570 RMS 0.000076434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt447 Step number 1 out of a maximum of 20 Point Number: 447 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14864 NET REACTION COORDINATE UP TO THIS POINT = 70.10263 # OF POINTS ALONG THE PATH = 447 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863654 0.674005 0.595054 2 6 0 -2.875400 -0.605995 0.150988 3 6 0 -3.507853 -1.039390 -1.068416 4 6 0 -3.394730 -0.171096 -2.240793 5 6 0 -4.287787 1.079187 -1.890310 6 6 0 -3.861558 1.674076 -0.563542 7 1 0 -1.942953 -0.082652 -0.091722 8 1 0 -2.369646 0.184041 -2.374844 9 1 0 -3.756013 -0.644340 -3.155179 10 1 0 -4.163018 1.788429 -2.711870 11 1 0 -5.340261 0.783717 -1.883537 12 1 0 -2.860425 2.110718 -0.660911 13 6 0 -3.211140 1.302169 1.824462 14 1 0 -2.184633 1.620435 1.625483 15 1 0 -3.794575 2.188903 2.092135 16 1 0 -3.213829 0.632817 2.686485 17 6 0 -5.276703 0.213786 0.946840 18 1 0 -5.278733 -0.546932 1.731254 19 1 0 -5.831283 1.076931 1.326197 20 1 0 -5.837388 -0.178037 0.095069 21 6 0 -4.378068 -2.221388 -1.138368 22 1 0 -3.736781 -3.038563 -1.511614 23 1 0 -4.771605 -2.540074 -0.173504 24 1 0 -5.172832 -2.105034 -1.878963 25 6 0 -2.631244 -1.644490 1.254886 26 1 0 -3.377733 -1.556753 2.048702 27 1 0 -2.745930 -2.654608 0.851612 28 6 0 -1.224144 -1.521358 1.870416 29 1 0 -1.121398 -0.550532 2.362811 30 1 0 -1.150528 -2.278632 2.660724 31 6 0 0.750223 -0.693543 0.633108 32 1 0 0.574688 0.238783 1.173169 33 6 0 -0.091415 -1.710076 0.887959 34 6 0 0.024872 -3.084083 0.288832 35 1 0 -0.854022 -3.344353 -0.314994 36 1 0 0.899853 -3.196186 -0.351183 37 1 0 0.090702 -3.840969 1.079247 38 6 0 1.960026 -0.673096 -0.250567 39 1 0 1.862658 0.144980 -0.976481 40 7 0 -5.984248 4.118070 0.730207 41 1 0 -4.542659 2.491347 -0.282529 42 1 0 2.042923 -1.595415 -0.830971 43 6 0 3.250609 -0.439176 0.560536 44 1 0 3.127748 0.458777 1.174950 45 1 0 3.379630 -1.279541 1.254688 46 6 0 4.489008 -0.300579 -0.290031 47 6 0 4.905276 -1.533316 -1.042118 48 1 0 5.903694 -1.455361 -1.471140 49 1 0 4.901716 -2.400973 -0.373569 50 1 0 4.211561 -1.758709 -1.859700 51 6 0 5.144302 0.870939 -0.319358 52 1 0 4.770789 1.686498 0.296885 53 6 0 6.370056 1.190461 -1.096918 54 1 0 6.264256 2.133813 -1.634449 55 1 0 6.648825 0.414633 -1.806266 56 17 0 7.796261 1.422432 -0.003455 57 1 0 -6.892066 4.110655 0.276800 58 1 0 -6.162350 4.234127 1.722634 59 1 0 -5.519783 4.966746 0.424089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3847198 0.0728275 0.0677483 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0995379604 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000122 -0.000018 0.000068 Rot= 1.000000 -0.000073 -0.000021 -0.000006 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709911 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11045795D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73395754D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054153 0.000089679 -0.000061882 2 6 0.000148272 0.000050714 -0.000116256 3 6 -0.000027016 -0.000013331 -0.000025955 4 6 0.000053897 0.000060906 0.000089541 5 6 0.000171216 0.000099021 0.000274660 6 6 -0.000079943 0.000018911 -0.000066206 7 1 -0.000134021 -0.000120995 -0.000009986 8 1 -0.000116624 -0.000054309 -0.000003036 9 1 0.000010684 -0.000023042 -0.000054484 10 1 0.000028316 0.000023148 -0.000043201 11 1 -0.000145183 -0.000084126 -0.000016054 12 1 -0.000034654 -0.000021943 -0.000007665 13 6 0.000127130 0.000432107 0.000102727 14 1 -0.000367114 -0.000123462 0.000045250 15 1 0.000208985 -0.000299976 -0.000060654 16 1 0.000026136 0.000048123 0.000007754 17 6 -0.000440931 0.000357471 0.000148358 18 1 -0.000002388 0.000056289 -0.000028979 19 1 0.000382737 -0.000400791 -0.000118647 20 1 0.000046758 -0.000056962 -0.000009766 21 6 -0.000070345 0.000003910 0.000145305 22 1 -0.000022595 0.000059452 0.000047590 23 1 0.000119154 0.000072727 -0.000215629 24 1 0.000068789 -0.000008643 0.000016427 25 6 0.000001735 -0.000017811 0.000020152 26 1 -0.000002696 -0.000014093 0.000019194 27 1 0.000025059 0.000045602 0.000017139 28 6 -0.000041080 0.000025288 0.000075778 29 1 -0.000018307 -0.000012918 0.000000605 30 1 -0.000009746 0.000003708 -0.000014525 31 6 0.000181974 0.000032462 -0.000143789 32 1 -0.000000832 0.000030343 0.000016079 33 6 -0.000035888 -0.000154009 -0.000052349 34 6 0.000048607 -0.000401814 -0.000116927 35 1 0.000359593 0.000112644 0.000220198 36 1 -0.000339083 0.000046273 0.000299868 37 1 -0.000033713 0.000286175 -0.000361493 38 6 -0.000022973 -0.000168459 -0.000160128 39 1 -0.000029242 -0.000109027 0.000077598 40 7 -0.000106299 -0.000119797 0.000081795 41 1 0.000090349 -0.000125550 -0.000053420 42 1 0.000038492 0.000319674 0.000152318 43 6 -0.000024001 0.000011345 -0.000043590 44 1 -0.000015720 -0.000008927 -0.000035630 45 1 -0.000008323 -0.000017506 0.000043232 46 6 0.000060035 0.000064965 -0.000025766 47 6 -0.000023990 -0.000008273 0.000192022 48 1 0.000077738 -0.000029207 -0.000034107 49 1 -0.000000209 0.000100601 -0.000116031 50 1 -0.000053804 -0.000004417 -0.000039377 51 6 -0.000145378 -0.000050366 0.000008747 52 1 0.000016033 -0.000072237 -0.000047339 53 6 -0.000128441 0.000175402 -0.000067379 54 1 -0.000053690 -0.000154745 0.000073289 55 1 -0.000014913 -0.000089196 -0.000078152 56 17 0.000203310 0.000027624 0.000142493 57 1 -0.000031172 -0.000038892 0.000024366 58 1 0.000012490 0.000002611 -0.000134082 59 1 0.000126975 0.000147652 0.000020002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440931 RMS 0.000131281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt448 Step number 1 out of a maximum of 20 Point Number: 448 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15824 NET REACTION COORDINATE UP TO THIS POINT = 70.26087 # OF POINTS ALONG THE PATH = 448 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863862 0.673746 0.595589 2 6 0 -2.874902 -0.605964 0.150310 3 6 0 -3.507547 -1.038598 -1.069166 4 6 0 -3.394839 -0.169681 -2.240877 5 6 0 -4.288069 1.080120 -1.888940 6 6 0 -3.861663 1.674160 -0.562474 7 1 0 -1.942738 -0.082986 -0.092587 8 1 0 -2.370097 0.185600 -2.375235 9 1 0 -3.756134 -0.642430 -3.155675 10 1 0 -4.163458 1.789863 -2.710259 11 1 0 -5.340746 0.783763 -1.882523 12 1 0 -2.860482 2.110485 -0.659911 13 6 0 -3.211391 1.301539 1.825521 14 1 0 -2.185866 1.619466 1.625950 15 1 0 -3.794121 2.187391 2.094078 16 1 0 -3.213255 0.631643 2.687070 17 6 0 -5.276949 0.213019 0.947151 18 1 0 -5.278496 -0.548077 1.731051 19 1 0 -5.829411 1.075393 1.327781 20 1 0 -5.837502 -0.178686 0.095256 21 6 0 -4.377656 -2.220275 -1.139425 22 1 0 -3.736331 -3.037182 -1.512973 23 1 0 -4.770355 -2.539232 -0.174901 24 1 0 -5.172397 -2.103744 -1.879894 25 6 0 -2.630773 -1.644905 1.253942 26 1 0 -3.378088 -1.558555 2.047221 27 1 0 -2.743714 -2.654804 0.849854 28 6 0 -1.224278 -1.521031 1.870615 29 1 0 -1.121823 -0.549537 2.361635 30 1 0 -1.151488 -2.277254 2.661959 31 6 0 0.749752 -0.694939 0.631334 32 1 0 0.573105 0.238682 1.168972 33 6 0 -0.090905 -1.711733 0.889043 34 6 0 0.026901 -3.086675 0.292442 35 1 0 -0.843862 -3.342695 -0.323200 36 1 0 0.909358 -3.201937 -0.334865 37 1 0 0.079120 -3.843344 1.082620 38 6 0 1.959551 -0.674901 -0.251787 39 1 0 1.859999 0.140029 -0.980569 40 7 0 -5.985883 4.116432 0.730906 41 1 0 -4.542305 2.491331 -0.281316 42 1 0 2.046140 -1.598126 -0.828830 43 6 0 3.248437 -0.434554 0.559569 44 1 0 3.123275 0.466393 1.169062 45 1 0 3.377905 -1.271175 1.258406 46 6 0 4.487368 -0.298388 -0.290195 47 6 0 4.899569 -1.530220 -1.045986 48 1 0 5.907863 -1.463857 -1.453871 49 1 0 4.868936 -2.404494 -0.387641 50 1 0 4.219204 -1.736043 -1.880057 51 6 0 5.145513 0.871238 -0.317825 52 1 0 4.774012 1.686978 0.298913 53 6 0 6.371380 1.187893 -1.096055 54 1 0 6.265406 2.129463 -1.635889 55 1 0 6.648905 0.409622 -1.803641 56 17 0 7.799146 1.422128 -0.003565 57 1 0 -6.894234 4.107997 0.278359 58 1 0 -6.163183 4.232756 1.723252 59 1 0 -5.521938 4.965780 0.424536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3847795 0.0728160 0.0677424 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1298007112 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000105 0.000005 -0.000044 Rot= 1.000000 -0.000117 -0.000023 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710300 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11150540D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73467087D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027817 -0.000017902 0.000017670 2 6 -0.000072591 -0.000020912 0.000073184 3 6 -0.000001629 0.000023316 0.000036213 4 6 -0.000020465 -0.000001589 -0.000045710 5 6 -0.000119878 -0.000052400 -0.000119794 6 6 0.000018687 -0.000017168 0.000049301 7 1 0.000049494 0.000046926 0.000011469 8 1 0.000031115 0.000016485 0.000008996 9 1 -0.000004520 0.000025875 0.000030851 10 1 -0.000025322 -0.000019373 0.000014495 11 1 0.000111455 0.000054961 0.000009126 12 1 0.000011629 0.000009305 0.000002526 13 6 -0.000049955 -0.000260133 -0.000074737 14 1 0.000204254 0.000080633 -0.000016425 15 1 -0.000126616 0.000140758 0.000028460 16 1 0.000000278 0.000009208 0.000018002 17 6 0.000197839 -0.000173697 -0.000077542 18 1 0.000007112 -0.000019176 0.000012767 19 1 -0.000180936 0.000178200 0.000050430 20 1 -0.000016577 0.000040007 0.000020919 21 6 0.000008079 -0.000008000 -0.000094421 22 1 0.000006070 0.000014699 0.000014735 23 1 -0.000054897 -0.000038901 0.000077675 24 1 0.000013534 -0.000019599 0.000001160 25 6 0.000014069 0.000012323 -0.000005054 26 1 0.000012986 -0.000001889 -0.000029052 27 1 -0.000008538 -0.000027833 -0.000009768 28 6 0.000014597 -0.000035684 -0.000040019 29 1 0.000010735 0.000007204 0.000006017 30 1 0.000000046 0.000004820 -0.000000464 31 6 -0.000104245 -0.000037582 0.000065164 32 1 0.000001420 -0.000011146 -0.000006669 33 6 0.000028385 0.000073365 0.000017982 34 6 -0.000034170 0.000195354 0.000087684 35 1 -0.000149402 -0.000043026 -0.000102009 36 1 0.000205250 -0.000047459 -0.000158414 37 1 -0.000021663 -0.000109917 0.000153765 38 6 0.000013556 0.000083639 0.000057798 39 1 0.000013362 0.000044347 -0.000032536 40 7 0.000042502 0.000137890 -0.000135508 41 1 -0.000043852 0.000027235 0.000016172 42 1 -0.000016358 -0.000145800 -0.000063016 43 6 -0.000003874 -0.000010379 0.000036508 44 1 0.000005123 -0.000009871 0.000005408 45 1 0.000004626 0.000028191 -0.000035107 46 6 -0.000060058 -0.000061068 0.000021166 47 6 -0.000008392 0.000028783 -0.000118106 48 1 -0.000011582 0.000023924 -0.000011203 49 1 0.000003661 -0.000086422 0.000091223 50 1 0.000008152 -0.000000762 0.000013584 51 6 0.000101943 0.000025724 -0.000005512 52 1 -0.000014521 0.000071196 0.000045807 53 6 0.000091550 -0.000113600 0.000034820 54 1 0.000039537 0.000091873 -0.000046099 55 1 0.000014805 0.000063754 0.000054470 56 17 -0.000124975 -0.000025484 -0.000087431 57 1 0.000078510 0.000016745 0.000030733 58 1 -0.000029925 -0.000014633 0.000048730 59 1 -0.000087237 -0.000145336 0.000049583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260133 RMS 0.000070119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt449 Step number 1 out of a maximum of 20 Point Number: 449 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14788 NET REACTION COORDINATE UP TO THIS POINT = 70.40875 # OF POINTS ALONG THE PATH = 449 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863519 0.672956 0.595781 2 6 0 -2.875297 -0.606356 0.150076 3 6 0 -3.507758 -1.038725 -1.069675 4 6 0 -3.395286 -0.169054 -2.241047 5 6 0 -4.288430 1.080700 -1.888750 6 6 0 -3.861806 1.674214 -0.561676 7 1 0 -1.942980 -0.082692 -0.092274 8 1 0 -2.370408 0.186476 -2.375122 9 1 0 -3.756822 -0.641194 -3.155933 10 1 0 -4.164105 1.790714 -2.709682 11 1 0 -5.340800 0.785075 -1.881832 12 1 0 -2.860724 2.111145 -0.658844 13 6 0 -3.211286 1.300044 1.825830 14 1 0 -2.184917 1.619352 1.627352 15 1 0 -3.795484 2.186052 2.094527 16 1 0 -3.213320 0.629858 2.687130 17 6 0 -5.276507 0.211978 0.947074 18 1 0 -5.278453 -0.549293 1.730896 19 1 0 -5.831156 1.074622 1.327120 20 1 0 -5.837040 -0.179370 0.095043 21 6 0 -4.377021 -2.221355 -1.140575 22 1 0 -3.734837 -3.038038 -1.513144 23 1 0 -4.770812 -2.540428 -0.176016 24 1 0 -5.171268 -2.105627 -1.881740 25 6 0 -2.630531 -1.646151 1.252552 26 1 0 -3.379446 -1.562613 2.044504 27 1 0 -2.740214 -2.655944 0.846868 28 6 0 -1.225264 -1.519350 1.871067 29 1 0 -1.124323 -0.546927 2.360598 30 1 0 -1.152238 -2.274142 2.663718 31 6 0 0.750819 -0.694973 0.634124 32 1 0 0.575780 0.238819 1.171933 33 6 0 -0.091257 -1.710552 0.890817 34 6 0 0.022770 -3.085046 0.291889 35 1 0 -0.831052 -3.322937 -0.355659 36 1 0 0.924862 -3.214575 -0.306019 37 1 0 0.033492 -3.845984 1.080613 38 6 0 1.960018 -0.677302 -0.250195 39 1 0 1.858989 0.134074 -0.983070 40 7 0 -5.985961 4.115786 0.733255 41 1 0 -4.543044 2.490949 -0.279671 42 1 0 2.046024 -1.603889 -0.823047 43 6 0 3.249465 -0.431813 0.558654 44 1 0 3.123673 0.470923 1.165240 45 1 0 3.381329 -1.265634 1.260076 46 6 0 4.487626 -0.297171 -0.292474 47 6 0 4.897702 -1.530469 -1.047380 48 1 0 5.904064 -1.463983 -1.459878 49 1 0 4.870397 -2.403406 -0.386218 50 1 0 4.213922 -1.738590 -1.877991 51 6 0 5.147815 0.871583 -0.320999 52 1 0 4.777774 1.688855 0.295256 53 6 0 6.375242 1.185819 -1.098000 54 1 0 6.271434 2.126124 -1.641290 55 1 0 6.655049 0.405713 -1.802132 56 17 0 7.798760 1.423018 -0.002370 57 1 0 -6.895062 4.106922 0.282579 58 1 0 -6.161392 4.231640 1.726096 59 1 0 -5.523329 4.964947 0.425840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3847730 0.0728052 0.0677373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1248137930 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 -0.000064 -0.000043 Rot= 1.000000 -0.000081 -0.000016 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709944 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10987397D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73280448D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059151 0.000018324 -0.000035621 2 6 0.000151015 0.000023292 -0.000135425 3 6 -0.000032012 -0.000024340 -0.000061995 4 6 -0.000002969 0.000034916 0.000054893 5 6 0.000193487 0.000072815 0.000200697 6 6 -0.000027519 0.000044589 -0.000046380 7 1 -0.000100806 -0.000096637 -0.000018332 8 1 -0.000076482 -0.000036449 0.000001118 9 1 0.000014083 -0.000025339 -0.000035600 10 1 0.000026306 0.000039205 -0.000049780 11 1 -0.000177094 -0.000097068 -0.000021194 12 1 -0.000066878 -0.000031932 -0.000005683 13 6 0.000142527 0.000515078 0.000112246 14 1 -0.000428127 -0.000129521 0.000026362 15 1 0.000247383 -0.000326165 -0.000065058 16 1 -0.000003062 0.000007493 0.000030864 17 6 -0.000375300 0.000344556 0.000153945 18 1 0.000009193 0.000038156 -0.000012014 19 1 0.000325250 -0.000344391 -0.000102425 20 1 0.000035268 -0.000056460 -0.000036070 21 6 -0.000059858 0.000054563 0.000138080 22 1 0.000010344 0.000030075 0.000027914 23 1 0.000092144 0.000055412 -0.000167785 24 1 0.000044555 -0.000004052 0.000006403 25 6 -0.000027450 -0.000023974 0.000029092 26 1 -0.000014556 -0.000000641 0.000041531 27 1 0.000018957 0.000053240 0.000022495 28 6 -0.000031273 0.000041732 0.000064483 29 1 -0.000014398 -0.000011075 -0.000002989 30 1 -0.000002723 -0.000016855 -0.000002447 31 6 0.000165134 0.000062933 -0.000090940 32 1 -0.000000800 -0.000013691 0.000005261 33 6 -0.000036236 -0.000143836 -0.000041661 34 6 0.000088016 -0.000347542 -0.000177036 35 1 0.000253749 0.000086759 0.000201000 36 1 -0.000406740 0.000103176 0.000285786 37 1 0.000061909 0.000202067 -0.000284323 38 6 -0.000023002 -0.000147222 -0.000078569 39 1 -0.000016971 -0.000059790 0.000049814 40 7 -0.000069214 -0.000175517 0.000086097 41 1 0.000073699 -0.000082287 -0.000042869 42 1 0.000021208 0.000230366 0.000096635 43 6 -0.000005694 0.000029330 -0.000090757 44 1 -0.000006877 0.000039822 0.000014800 45 1 -0.000012034 -0.000076267 0.000072969 46 6 0.000120906 0.000111219 -0.000063525 47 6 -0.000023055 -0.000053030 0.000173448 48 1 0.000011974 -0.000018050 0.000002205 49 1 0.000035904 0.000150801 -0.000154076 50 1 -0.000008797 -0.000019001 0.000004702 51 6 -0.000162490 -0.000014969 0.000035209 52 1 0.000021237 -0.000148904 -0.000088411 53 6 -0.000122257 0.000210588 -0.000041707 54 1 -0.000058684 -0.000150851 0.000081266 55 1 -0.000020763 -0.000127878 -0.000116590 56 17 0.000238335 0.000034359 0.000141900 57 1 -0.000052193 -0.000013823 -0.000023156 58 1 0.000011369 0.000010390 -0.000059187 59 1 0.000111517 0.000172301 -0.000009607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515078 RMS 0.000126354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt450 Step number 1 out of a maximum of 20 Point Number: 450 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16030 NET REACTION COORDINATE UP TO THIS POINT = 70.56904 # OF POINTS ALONG THE PATH = 450 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865002 0.673062 0.595996 2 6 0 -2.875272 -0.605865 0.150210 3 6 0 -3.507484 -1.038295 -1.069556 4 6 0 -3.395103 -0.168770 -2.240854 5 6 0 -4.288996 1.080459 -1.888448 6 6 0 -3.863105 1.674112 -0.561518 7 1 0 -1.943330 -0.082171 -0.092189 8 1 0 -2.370496 0.187104 -2.374931 9 1 0 -3.756134 -0.641258 -3.155898 10 1 0 -4.164640 1.790645 -2.709417 11 1 0 -5.341535 0.783570 -1.882312 12 1 0 -2.862157 2.111016 -0.658600 13 6 0 -3.213224 1.300597 1.826461 14 1 0 -2.187650 1.618770 1.627441 15 1 0 -3.796288 2.186213 2.094995 16 1 0 -3.215378 0.630419 2.687844 17 6 0 -5.277970 0.211571 0.946943 18 1 0 -5.279477 -0.550125 1.730240 19 1 0 -5.830896 1.073496 1.328195 20 1 0 -5.838253 -0.179548 0.094584 21 6 0 -4.376972 -2.220420 -1.140376 22 1 0 -3.735063 -3.037107 -1.513515 23 1 0 -4.770067 -2.539613 -0.176035 24 1 0 -5.171414 -2.104262 -1.881252 25 6 0 -2.630771 -1.645143 1.253462 26 1 0 -3.378838 -1.560221 2.046178 27 1 0 -2.741926 -2.654978 0.848647 28 6 0 -1.224772 -1.519884 1.870904 29 1 0 -1.123110 -0.548254 2.361828 30 1 0 -1.151640 -2.276034 2.662290 31 6 0 0.752314 -0.694986 0.635389 32 1 0 0.578488 0.237268 1.176157 33 6 0 -0.091329 -1.710156 0.889443 34 6 0 0.021430 -3.082838 0.286590 35 1 0 -0.838652 -3.322789 -0.350380 36 1 0 0.916016 -3.205902 -0.321749 37 1 0 0.045966 -3.845248 1.072492 38 6 0 1.961069 -0.675516 -0.249230 39 1 0 1.860652 0.139263 -0.978137 40 7 0 -5.987596 4.114420 0.734689 41 1 0 -4.544288 2.490726 -0.279952 42 1 0 2.045679 -1.598941 -0.826335 43 6 0 3.251528 -0.435554 0.559693 44 1 0 3.127450 0.465227 1.169753 45 1 0 3.382206 -1.272331 1.258140 46 6 0 4.489459 -0.298652 -0.291802 47 6 0 4.903483 -1.531490 -1.044473 48 1 0 5.899658 -1.453452 -1.478799 49 1 0 4.904090 -2.398454 -0.375704 50 1 0 4.205794 -1.758235 -1.858343 51 6 0 5.146091 0.871868 -0.320763 52 1 0 4.773329 1.687381 0.295486 53 6 0 6.372279 1.190025 -1.097992 54 1 0 6.266926 2.132875 -1.635745 55 1 0 6.650269 0.413325 -1.807094 56 17 0 7.799465 1.421478 -0.004262 57 1 0 -6.895938 4.105562 0.282123 58 1 0 -6.164954 4.229784 1.727167 59 1 0 -5.524450 4.964384 0.428840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3849425 0.0727857 0.0677236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0739202854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000024 0.000079 0.000054 Rot= 1.000000 -0.000135 -0.000028 -0.000022 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710324 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10995103D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73474676D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025139 0.000014125 0.000027794 2 6 -0.000057946 -0.000016515 0.000083824 3 6 -0.000016952 0.000021194 0.000035584 4 6 -0.000010963 0.000009177 -0.000043104 5 6 -0.000117730 -0.000040963 -0.000067576 6 6 -0.000006785 -0.000040092 0.000000648 7 1 0.000032280 0.000038341 0.000012883 8 1 0.000010708 0.000010266 0.000006484 9 1 0.000004067 0.000027632 0.000032062 10 1 -0.000020430 -0.000017113 0.000015008 11 1 0.000119587 0.000055853 0.000006624 12 1 0.000016985 0.000016178 0.000006269 13 6 -0.000030605 -0.000291238 -0.000071102 14 1 0.000191688 0.000083603 -0.000009728 15 1 -0.000130820 0.000151744 0.000026966 16 1 0.000002691 0.000021227 -0.000008325 17 6 0.000146090 -0.000137579 -0.000072649 18 1 0.000010024 -0.000029705 0.000015796 19 1 -0.000138322 0.000135102 0.000028212 20 1 -0.000011864 0.000031996 0.000031596 21 6 -0.000002990 -0.000028554 -0.000088060 22 1 -0.000008236 0.000035947 0.000022981 23 1 -0.000037135 -0.000028998 0.000056938 24 1 0.000027713 -0.000020174 0.000010437 25 6 0.000024752 0.000013675 -0.000007345 26 1 0.000017308 0.000003582 -0.000023417 27 1 -0.000014505 -0.000023624 -0.000004823 28 6 0.000006522 -0.000017072 -0.000035345 29 1 0.000009427 0.000000900 0.000005749 30 1 0.000001433 0.000000122 0.000000127 31 6 -0.000061079 -0.000036084 0.000044734 32 1 -0.000002240 0.000027953 0.000007242 33 6 0.000013895 0.000070580 0.000026448 34 6 -0.000070353 0.000180592 0.000094239 35 1 -0.000129929 -0.000064017 -0.000103741 36 1 0.000209052 -0.000041640 -0.000180687 37 1 -0.000007791 -0.000117231 0.000145351 38 6 0.000018343 0.000054402 0.000029646 39 1 0.000005084 0.000031750 -0.000018675 40 7 0.000025676 0.000131558 -0.000131251 41 1 -0.000024700 0.000019745 0.000004629 42 1 -0.000006114 -0.000094452 -0.000049364 43 6 0.000015921 -0.000004362 0.000054097 44 1 -0.000002389 -0.000043203 -0.000009119 45 1 0.000008224 0.000033552 -0.000041703 46 6 -0.000067620 -0.000060010 0.000036631 47 6 0.000008964 0.000049078 -0.000067576 48 1 0.000038605 0.000015338 -0.000002781 49 1 -0.000028577 -0.000110349 0.000098725 50 1 -0.000015496 0.000005167 -0.000037628 51 6 0.000083914 0.000001859 -0.000036759 52 1 -0.000016173 0.000090829 0.000054522 53 6 0.000056347 -0.000097615 0.000002013 54 1 0.000017855 0.000068528 -0.000031240 55 1 0.000005746 0.000067107 0.000054160 56 17 -0.000090717 -0.000021601 -0.000061132 57 1 0.000072944 0.000010817 0.000041875 58 1 -0.000024294 -0.000005770 0.000017209 59 1 -0.000074226 -0.000141560 0.000065626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291238 RMS 0.000065172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt451 Step number 1 out of a maximum of 20 Point Number: 451 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14770 NET REACTION COORDINATE UP TO THIS POINT = 70.71674 # OF POINTS ALONG THE PATH = 451 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864748 0.673598 0.596349 2 6 0 -2.875394 -0.605225 0.151127 3 6 0 -3.507675 -1.037922 -1.068572 4 6 0 -3.395216 -0.168430 -2.240053 5 6 0 -4.289259 1.080738 -1.888274 6 6 0 -3.863403 1.674644 -0.561291 7 1 0 -1.943487 -0.081076 -0.091226 8 1 0 -2.370544 0.187522 -2.373919 9 1 0 -3.756138 -0.640984 -3.154948 10 1 0 -4.165123 1.790693 -2.709322 11 1 0 -5.341398 0.784410 -1.881624 12 1 0 -2.862617 2.112241 -0.658295 13 6 0 -3.212519 1.301068 1.826157 14 1 0 -2.186208 1.620350 1.627436 15 1 0 -3.796779 2.187135 2.094671 16 1 0 -3.214195 0.631116 2.687510 17 6 0 -5.277418 0.211756 0.947611 18 1 0 -5.278843 -0.549855 1.731077 19 1 0 -5.832111 1.074009 1.328069 20 1 0 -5.837841 -0.179546 0.095527 21 6 0 -4.377182 -2.220399 -1.139700 22 1 0 -3.735690 -3.036772 -1.513893 23 1 0 -4.770283 -2.540221 -0.175191 24 1 0 -5.172045 -2.103638 -1.880048 25 6 0 -2.630270 -1.644517 1.253958 26 1 0 -3.376442 -1.557887 2.048145 27 1 0 -2.744664 -2.654344 0.849895 28 6 0 -1.223106 -1.521252 1.869140 29 1 0 -1.120358 -0.550614 2.361896 30 1 0 -1.149241 -2.278743 2.659170 31 6 0 0.751123 -0.693028 0.631715 32 1 0 0.575675 0.239319 1.172027 33 6 0 -0.090518 -1.709619 0.886365 34 6 0 0.025710 -3.083529 0.286870 35 1 0 -0.852754 -3.343508 -0.317397 36 1 0 0.900942 -3.196052 -0.353004 37 1 0 0.090638 -3.840532 1.077020 38 6 0 1.960858 -0.672148 -0.251953 39 1 0 1.863468 0.146659 -0.976881 40 7 0 -5.989629 4.114015 0.735412 41 1 0 -4.545252 2.490880 -0.279614 42 1 0 2.043890 -1.593598 -0.833265 43 6 0 3.251298 -0.439173 0.559560 44 1 0 3.128217 0.457900 1.174769 45 1 0 3.380298 -1.280169 1.252746 46 6 0 4.489606 -0.299993 -0.290750 47 6 0 4.905464 -1.532338 -1.043753 48 1 0 5.903982 -1.454732 -1.473107 49 1 0 4.901523 -2.400416 -0.375609 50 1 0 4.211226 -1.757015 -1.861281 51 6 0 5.145101 0.871425 -0.319419 52 1 0 4.772031 1.686885 0.297527 53 6 0 6.370633 1.191346 -1.097127 54 1 0 6.264809 2.135711 -1.632730 55 1 0 6.648474 0.416740 -1.808082 56 17 0 7.798072 1.420606 -0.004160 57 1 0 -6.896915 4.105808 0.281053 58 1 0 -6.169066 4.228778 1.727602 59 1 0 -5.525339 4.963313 0.430941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3850288 0.0727956 0.0677289 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0696189657 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000068 0.000021 0.000049 Rot= 1.000000 -0.000086 -0.000026 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710016 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11041962D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73409426D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007030 -0.000004338 -0.000073492 2 6 0.000091564 0.000000262 -0.000136167 3 6 -0.000012026 -0.000046909 -0.000047381 4 6 -0.000017519 0.000015491 0.000044151 5 6 0.000202623 0.000065023 0.000118665 6 6 -0.000012346 0.000050989 -0.000002397 7 1 -0.000060921 -0.000062746 -0.000027171 8 1 -0.000030596 -0.000012811 0.000002059 9 1 -0.000000588 -0.000029569 -0.000045389 10 1 0.000016739 0.000033546 -0.000034949 11 1 -0.000202216 -0.000100084 -0.000023270 12 1 -0.000057479 -0.000027542 0.000001488 13 6 0.000136132 0.000576269 0.000088075 14 1 -0.000417397 -0.000117931 0.000019841 15 1 0.000258036 -0.000349451 -0.000058316 16 1 -0.000012684 -0.000026097 0.000090781 17 6 -0.000297854 0.000311649 0.000150844 18 1 0.000010914 0.000031940 0.000004685 19 1 0.000251653 -0.000283882 -0.000073589 20 1 0.000022969 -0.000049303 -0.000050330 21 6 -0.000056097 0.000096857 0.000135714 22 1 0.000040705 0.000000191 0.000018870 23 1 0.000071147 0.000040013 -0.000138714 24 1 0.000034274 -0.000005472 0.000002517 25 6 -0.000025709 -0.000030215 0.000040342 26 1 -0.000028010 -0.000006251 0.000033968 27 1 0.000030694 0.000039280 0.000012642 28 6 0.000000207 0.000009784 0.000046190 29 1 -0.000019871 -0.000001235 -0.000008813 30 1 0.000001380 -0.000013337 0.000001634 31 6 0.000121659 0.000072860 -0.000094297 32 1 0.000001316 -0.000049266 -0.000013451 33 6 -0.000023486 -0.000149729 -0.000060528 34 6 0.000164560 -0.000342320 -0.000195569 35 1 0.000252446 0.000115289 0.000159448 36 1 -0.000397682 0.000089617 0.000389324 37 1 0.000005540 0.000216254 -0.000283579 38 6 -0.000038997 -0.000089578 -0.000061535 39 1 -0.000009182 -0.000059860 0.000029866 40 7 -0.000066649 -0.000204910 0.000052200 41 1 0.000056921 -0.000052155 -0.000014968 42 1 0.000009629 0.000172968 0.000087177 43 6 -0.000047741 -0.000042698 -0.000124051 44 1 -0.000000755 0.000132714 0.000049147 45 1 -0.000021458 -0.000082860 0.000096687 46 6 0.000139408 0.000079805 -0.000088827 47 6 0.000005177 -0.000062945 0.000120441 48 1 -0.000045037 -0.000016982 0.000026624 49 1 0.000017859 0.000138624 -0.000156532 50 1 0.000020251 0.000012228 0.000015812 51 6 -0.000146676 0.000033925 0.000091862 52 1 0.000029781 -0.000178075 -0.000101672 53 6 -0.000093324 0.000192827 0.000014034 54 1 -0.000017343 -0.000115715 0.000046393 55 1 -0.000001959 -0.000125686 -0.000091744 56 17 0.000106676 0.000012396 0.000075346 57 1 -0.000030364 0.000009606 -0.000026491 58 1 0.000005270 0.000005508 -0.000005196 59 1 0.000093469 0.000184040 -0.000028407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576269 RMS 0.000121978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt452 Step number 1 out of a maximum of 20 Point Number: 452 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16037 NET REACTION COORDINATE UP TO THIS POINT = 70.87712 # OF POINTS ALONG THE PATH = 452 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865058 0.673174 0.597209 2 6 0 -2.875176 -0.605311 0.150419 3 6 0 -3.507888 -1.037348 -1.069198 4 6 0 -3.396088 -0.167344 -2.240152 5 6 0 -4.290127 1.081515 -1.886969 6 6 0 -3.864033 1.674773 -0.559855 7 1 0 -1.943475 -0.081330 -0.092138 8 1 0 -2.371563 0.188755 -2.374280 9 1 0 -3.757291 -0.639495 -3.155272 10 1 0 -4.166140 1.792093 -2.707678 11 1 0 -5.342591 0.784419 -1.880662 12 1 0 -2.863316 2.112179 -0.657121 13 6 0 -3.212726 1.300310 1.827601 14 1 0 -2.187378 1.618940 1.628118 15 1 0 -3.795894 2.185547 2.097067 16 1 0 -3.214018 0.629592 2.688578 17 6 0 -5.277701 0.211251 0.948589 18 1 0 -5.278678 -0.550389 1.731883 19 1 0 -5.830940 1.073069 1.329835 20 1 0 -5.838058 -0.180086 0.096362 21 6 0 -4.377315 -2.219513 -1.140271 22 1 0 -3.735604 -3.035848 -1.514653 23 1 0 -4.769820 -2.539563 -0.175955 24 1 0 -5.172309 -2.102750 -1.880517 25 6 0 -2.629933 -1.645113 1.252961 26 1 0 -3.376917 -1.559946 2.046668 27 1 0 -2.742480 -2.654702 0.847979 28 6 0 -1.223207 -1.521027 1.869062 29 1 0 -1.120800 -0.549709 2.360456 30 1 0 -1.149900 -2.277515 2.660071 31 6 0 0.750588 -0.694127 0.629951 32 1 0 0.574065 0.239034 1.168213 33 6 0 -0.090109 -1.710996 0.887059 34 6 0 0.027536 -3.085437 0.289478 35 1 0 -0.842700 -3.340380 -0.327507 36 1 0 0.910789 -3.200671 -0.336562 37 1 0 0.078287 -3.842738 1.079189 38 6 0 1.960295 -0.673776 -0.253386 39 1 0 1.860875 0.141570 -0.981756 40 7 0 -5.991415 4.112733 0.736294 41 1 0 -4.545665 2.490844 -0.277789 42 1 0 2.046335 -1.596861 -0.830975 43 6 0 3.249551 -0.434298 0.557768 44 1 0 3.125040 0.466619 1.167668 45 1 0 3.378659 -1.271275 1.256287 46 6 0 4.488680 -0.298454 -0.292008 47 6 0 4.900351 -1.530264 -1.048174 48 1 0 5.908130 -1.463520 -1.457125 49 1 0 4.870697 -2.404533 -0.389729 50 1 0 4.219269 -1.736303 -1.881516 51 6 0 5.147615 0.870824 -0.318939 52 1 0 4.776343 1.686479 0.298013 53 6 0 6.374098 1.187068 -1.096521 54 1 0 6.268971 2.128439 -1.637181 55 1 0 6.652177 0.408303 -1.803333 56 17 0 7.800486 1.421695 -0.003081 57 1 0 -6.899368 4.104228 0.282949 58 1 0 -6.169561 4.227478 1.728704 59 1 0 -5.527848 4.962834 0.431360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3850521 0.0727741 0.0677135 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0245132260 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000088 -0.000038 -0.000068 Rot= 1.000000 -0.000128 -0.000031 -0.000004 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710377 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11149755D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73436915D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050147 0.000040518 0.000019388 2 6 -0.000068711 -0.000018369 0.000101511 3 6 -0.000019878 0.000012873 0.000023492 4 6 0.000012380 0.000023508 -0.000037366 5 6 -0.000107767 -0.000014715 -0.000051197 6 6 -0.000004312 -0.000062005 -0.000032925 7 1 0.000035782 0.000041636 -0.000002947 8 1 0.000006674 0.000012075 -0.000005968 9 1 0.000001376 0.000019987 0.000017610 10 1 -0.000023839 -0.000023680 0.000024814 11 1 0.000109677 0.000052115 0.000007318 12 1 0.000009460 0.000018871 0.000008472 13 6 -0.000018803 -0.000316472 -0.000070895 14 1 0.000187921 0.000084079 -0.000013690 15 1 -0.000139985 0.000159377 0.000032411 16 1 -0.000000377 0.000029964 -0.000007722 17 6 0.000095542 -0.000100894 -0.000081047 18 1 0.000000792 -0.000048247 0.000036295 19 1 -0.000107271 0.000097604 0.000024001 20 1 -0.000010226 0.000029285 0.000040325 21 6 -0.000010144 -0.000046744 -0.000101180 22 1 -0.000022967 0.000058728 0.000032892 23 1 -0.000025164 -0.000020890 0.000047524 24 1 0.000044578 -0.000025385 0.000021735 25 6 0.000024066 0.000001830 0.000002524 26 1 0.000009957 0.000000722 -0.000024271 27 1 -0.000008851 -0.000027406 -0.000005990 28 6 0.000003174 -0.000009547 -0.000035614 29 1 -0.000000296 0.000009046 0.000007038 30 1 0.000006845 -0.000009347 0.000009560 31 6 -0.000046900 -0.000048248 0.000023506 32 1 0.000002116 0.000052883 0.000022459 33 6 0.000004865 0.000075412 0.000033109 34 6 -0.000106125 0.000145665 0.000121258 35 1 -0.000094621 -0.000039936 -0.000082564 36 1 0.000232319 -0.000066721 -0.000210188 37 1 -0.000029198 -0.000105725 0.000131689 38 6 0.000031275 0.000036958 0.000018977 39 1 0.000003652 0.000030027 -0.000020439 40 7 0.000052994 0.000151641 -0.000135124 41 1 -0.000013483 0.000021328 0.000009444 42 1 -0.000002031 -0.000066999 -0.000028546 43 6 0.000012659 0.000034347 0.000053797 44 1 -0.000000211 -0.000082653 -0.000038303 45 1 0.000010821 0.000046157 -0.000039285 46 6 -0.000077476 -0.000027540 0.000038534 47 6 -0.000009632 0.000050865 -0.000061944 48 1 0.000020390 0.000009514 -0.000022230 49 1 0.000001432 -0.000072874 0.000081292 50 1 -0.000024052 -0.000005483 -0.000011075 51 6 0.000052519 -0.000032635 -0.000057244 52 1 -0.000010677 0.000087695 0.000050629 53 6 0.000003489 -0.000063684 -0.000045914 54 1 -0.000006388 -0.000000559 0.000002400 55 1 -0.000001976 0.000063478 0.000036816 56 17 0.000013910 -0.000006125 0.000013691 57 1 0.000074049 0.000012974 0.000042107 58 1 -0.000027367 -0.000006348 0.000013910 59 1 -0.000096134 -0.000161935 0.000073142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316472 RMS 0.000064201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt453 Step number 1 out of a maximum of 20 Point Number: 453 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14868 NET REACTION COORDINATE UP TO THIS POINT = 71.02579 # OF POINTS ALONG THE PATH = 453 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864750 0.672202 0.597253 2 6 0 -2.875378 -0.605823 0.150249 3 6 0 -3.507501 -1.037418 -1.070016 4 6 0 -3.395682 -0.166400 -2.240430 5 6 0 -4.289986 1.082112 -1.886606 6 6 0 -3.863779 1.674508 -0.559209 7 1 0 -1.943562 -0.081328 -0.091721 8 1 0 -2.371234 0.190174 -2.374274 9 1 0 -3.756795 -0.637852 -3.155830 10 1 0 -4.166424 1.793068 -2.706835 11 1 0 -5.342011 0.785451 -1.879844 12 1 0 -2.863111 2.112407 -0.655957 13 6 0 -3.212930 1.298556 1.827820 14 1 0 -2.186855 1.618838 1.629569 15 1 0 -3.797945 2.183851 2.097449 16 1 0 -3.214238 0.627588 2.688360 17 6 0 -5.277333 0.209599 0.948066 18 1 0 -5.278764 -0.552767 1.730855 19 1 0 -5.832068 1.071311 1.329350 20 1 0 -5.837644 -0.181076 0.095660 21 6 0 -4.375992 -2.220525 -1.142174 22 1 0 -3.733452 -3.036365 -1.515503 23 1 0 -4.769508 -2.540712 -0.177971 24 1 0 -5.170246 -2.104555 -1.883197 25 6 0 -2.629712 -1.646361 1.251827 26 1 0 -3.378402 -1.563893 2.044099 27 1 0 -2.738897 -2.655931 0.845466 28 6 0 -1.224359 -1.519063 1.869939 29 1 0 -1.123619 -0.546682 2.359621 30 1 0 -1.150796 -2.273967 2.662480 31 6 0 0.751806 -0.694337 0.633038 32 1 0 0.577184 0.239369 1.171419 33 6 0 -0.090569 -1.709842 0.889264 34 6 0 0.022823 -3.084120 0.289347 35 1 0 -0.830227 -3.320582 -0.359628 36 1 0 0.925509 -3.214239 -0.307983 37 1 0 0.031652 -3.845812 1.077417 38 6 0 1.960868 -0.676462 -0.251472 39 1 0 1.859693 0.135244 -0.983966 40 7 0 -5.991120 4.111665 0.738823 41 1 0 -4.545601 2.490389 -0.276570 42 1 0 2.046895 -1.602679 -0.824686 43 6 0 3.250204 -0.431287 0.557472 44 1 0 3.124025 0.470752 1.164507 45 1 0 3.382305 -1.265414 1.258412 46 6 0 4.488138 -0.296047 -0.293524 47 6 0 4.897861 -1.528895 -1.049250 48 1 0 5.903442 -1.461981 -1.463766 49 1 0 4.872386 -2.401745 -0.388030 50 1 0 4.212435 -1.737647 -1.878425 51 6 0 5.148432 0.872548 -0.321191 52 1 0 4.778683 1.689429 0.295822 53 6 0 6.375581 1.187367 -1.098194 54 1 0 6.271550 2.128967 -1.638585 55 1 0 6.653924 0.408858 -1.804754 56 17 0 7.801365 1.420679 -0.003182 57 1 0 -6.899753 4.102387 0.287216 58 1 0 -6.167779 4.226063 1.731523 59 1 0 -5.528852 4.961536 0.433089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3851016 0.0727686 0.0677155 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0712199716 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000085 -0.000002 -0.000019 Rot= 1.000000 -0.000105 -0.000017 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709987 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10971072D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73320329D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020369 -0.000046921 -0.000049401 2 6 0.000083697 -0.000021997 -0.000170866 3 6 -0.000007216 -0.000022640 -0.000029857 4 6 -0.000050355 0.000000940 0.000047582 5 6 0.000204508 0.000023106 0.000070922 6 6 0.000001183 0.000083454 0.000018241 7 1 -0.000046166 -0.000047355 -0.000017204 8 1 -0.000020550 -0.000015109 0.000013364 9 1 0.000001143 -0.000025590 -0.000037134 10 1 0.000018759 0.000042983 -0.000053975 11 1 -0.000211086 -0.000102584 -0.000027933 12 1 -0.000044211 -0.000034688 -0.000001962 13 6 0.000096263 0.000601362 0.000098367 14 1 -0.000414400 -0.000109221 0.000017883 15 1 0.000288057 -0.000366564 -0.000072964 16 1 -0.000014263 -0.000039066 0.000094684 17 6 -0.000252756 0.000249263 0.000156206 18 1 0.000031868 0.000054017 -0.000014686 19 1 0.000197514 -0.000229109 -0.000058601 20 1 0.000010205 -0.000047500 -0.000070297 21 6 -0.000062310 0.000125014 0.000157012 22 1 0.000072684 -0.000037854 -0.000001313 23 1 0.000061845 0.000031979 -0.000118287 24 1 0.000007839 0.000003799 -0.000017455 25 6 -0.000041949 -0.000023299 0.000022561 26 1 -0.000019224 0.000005328 0.000036937 27 1 0.000018671 0.000051510 0.000017225 28 6 0.000006857 0.000012821 0.000062532 29 1 -0.000011410 -0.000014360 -0.000011495 30 1 -0.000000653 -0.000005693 -0.000016373 31 6 0.000103469 0.000078697 -0.000052838 32 1 0.000001848 -0.000101391 -0.000034076 33 6 -0.000013271 -0.000164919 -0.000058103 34 6 0.000227707 -0.000324151 -0.000241754 35 1 0.000192409 0.000089403 0.000193730 36 1 -0.000507444 0.000139619 0.000411595 37 1 0.000081520 0.000228079 -0.000305168 38 6 -0.000075940 -0.000099167 -0.000041349 39 1 -0.000005442 -0.000059476 0.000049482 40 7 -0.000088822 -0.000251786 0.000058088 41 1 0.000029043 -0.000038206 -0.000002491 42 1 0.000002286 0.000160077 0.000064860 43 6 -0.000050891 -0.000085742 -0.000128197 44 1 0.000006266 0.000202213 0.000107352 45 1 -0.000023953 -0.000112629 0.000086856 46 6 0.000150023 0.000038102 -0.000102090 47 6 -0.000002905 -0.000059153 0.000086710 48 1 -0.000037537 0.000009206 0.000023836 49 1 0.000035958 0.000103307 -0.000116549 50 1 0.000032314 -0.000004802 0.000022389 51 6 -0.000065597 0.000085224 0.000124993 52 1 0.000015310 -0.000177566 -0.000093951 53 6 0.000028754 0.000084374 0.000102094 54 1 0.000027930 0.000025077 -0.000014961 55 1 0.000007587 -0.000098245 -0.000067075 56 17 -0.000045188 -0.000010564 -0.000053278 57 1 -0.000038516 0.000004572 -0.000041649 58 1 0.000008113 0.000013292 0.000021914 59 1 0.000120792 0.000230529 -0.000044084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601362 RMS 0.000124758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt454 Step number 1 out of a maximum of 20 Point Number: 454 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16051 NET REACTION COORDINATE UP TO THIS POINT = 71.18630 # OF POINTS ALONG THE PATH = 454 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865937 0.672522 0.597337 2 6 0 -2.875137 -0.605150 0.150463 3 6 0 -3.506690 -1.036837 -1.069858 4 6 0 -3.394756 -0.165979 -2.240234 5 6 0 -4.289867 1.082098 -1.886851 6 6 0 -3.864843 1.674814 -0.559112 7 1 0 -1.943580 -0.080264 -0.091122 8 1 0 -2.370392 0.190939 -2.373592 9 1 0 -3.755107 -0.637814 -3.155899 10 1 0 -4.165947 1.793235 -2.707050 11 1 0 -5.342166 0.784318 -1.881311 12 1 0 -2.864284 2.112877 -0.655459 13 6 0 -3.214889 1.299320 1.828558 14 1 0 -2.189527 1.618830 1.630070 15 1 0 -3.798891 2.184065 2.098016 16 1 0 -3.216472 0.628165 2.689230 17 6 0 -5.278568 0.209437 0.947598 18 1 0 -5.279476 -0.552918 1.730243 19 1 0 -5.832652 1.070555 1.329416 20 1 0 -5.838311 -0.181482 0.094762 21 6 0 -4.375145 -2.219671 -1.142119 22 1 0 -3.732405 -3.035484 -1.515934 23 1 0 -4.768273 -2.540182 -0.178202 24 1 0 -5.169505 -2.103386 -1.883112 25 6 0 -2.630017 -1.645382 1.252658 26 1 0 -3.377794 -1.561218 2.045713 27 1 0 -2.741224 -2.654890 0.847041 28 6 0 -1.223817 -1.520368 1.869705 29 1 0 -1.122201 -0.549042 2.361234 30 1 0 -1.150292 -2.277027 2.660547 31 6 0 0.752744 -0.694360 0.634177 32 1 0 0.578855 0.237481 1.175523 33 6 0 -0.090657 -1.709803 0.887802 34 6 0 0.022334 -3.082098 0.284288 35 1 0 -0.839168 -3.323080 -0.350425 36 1 0 0.915539 -3.203872 -0.326228 37 1 0 0.049873 -3.844605 1.069958 38 6 0 1.961383 -0.674192 -0.250558 39 1 0 1.861062 0.141319 -0.978607 40 7 0 -5.992202 4.110637 0.742000 41 1 0 -4.546973 2.490382 -0.276587 42 1 0 2.045784 -1.597049 -0.828605 43 6 0 3.252071 -0.435321 0.558417 44 1 0 3.128601 0.465307 1.169046 45 1 0 3.382365 -1.272600 1.256330 46 6 0 4.490094 -0.298570 -0.293143 47 6 0 4.903995 -1.531366 -1.046050 48 1 0 5.900855 -1.453769 -1.478900 49 1 0 4.902915 -2.398842 -0.377801 50 1 0 4.207344 -1.756915 -1.861122 51 6 0 5.147039 0.871864 -0.321994 52 1 0 4.774490 1.687448 0.294375 53 6 0 6.373500 1.189704 -1.099030 54 1 0 6.268871 2.132616 -1.637182 55 1 0 6.651682 0.412860 -1.807779 56 17 0 7.799720 1.420886 -0.004787 57 1 0 -6.900019 4.102111 0.288398 58 1 0 -6.170771 4.223566 1.734583 59 1 0 -5.529473 4.961755 0.438625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3851576 0.0727643 0.0677128 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0471041980 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000066 0.000027 0.000066 Rot= 1.000000 -0.000154 -0.000035 -0.000020 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710396 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11017464D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73441036D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013423 0.000020031 0.000043220 2 6 -0.000002738 0.000017407 0.000085596 3 6 -0.000022541 0.000011283 0.000004914 4 6 -0.000008675 0.000015681 -0.000045781 5 6 -0.000112629 -0.000021282 -0.000017716 6 6 -0.000004730 -0.000031626 -0.000011379 7 1 0.000001388 0.000003706 0.000010993 8 1 -0.000005581 0.000004078 0.000003348 9 1 0.000010511 0.000027869 0.000040854 10 1 -0.000013682 -0.000013967 0.000011855 11 1 0.000125610 0.000050906 0.000011594 12 1 -0.000011375 0.000006694 -0.000001842 13 6 0.000012429 -0.000269048 -0.000053046 14 1 0.000135948 0.000058423 -0.000006650 15 1 -0.000124758 0.000139283 0.000024507 16 1 0.000005064 0.000036969 -0.000028642 17 6 0.000082410 -0.000072226 -0.000058216 18 1 0.000002840 -0.000034100 0.000018251 19 1 -0.000067575 0.000068514 0.000002997 20 1 0.000001062 0.000027199 0.000040161 21 6 0.000002339 -0.000040612 -0.000108112 22 1 -0.000033002 0.000069099 0.000035948 23 1 -0.000030572 -0.000023570 0.000042702 24 1 0.000044348 -0.000026278 0.000024266 25 6 0.000022665 0.000013282 0.000001937 26 1 0.000016679 -0.000001407 -0.000015891 27 1 -0.000010396 -0.000017683 -0.000001466 28 6 -0.000013639 -0.000012988 -0.000038768 29 1 0.000011535 0.000007879 0.000011170 30 1 -0.000002169 -0.000005656 0.000009687 31 6 -0.000041302 -0.000035079 0.000032079 32 1 -0.000004716 0.000061205 0.000024824 33 6 0.000004966 0.000075428 0.000028384 34 6 -0.000112682 0.000161190 0.000094489 35 1 -0.000098262 -0.000057447 -0.000098489 36 1 0.000230129 -0.000048203 -0.000213938 37 1 -0.000011656 -0.000137973 0.000162767 38 6 0.000049533 0.000051558 0.000032179 39 1 0.000002826 0.000045137 -0.000030883 40 7 0.000041712 0.000161969 -0.000108724 41 1 0.000001707 -0.000006295 -0.000021384 42 1 -0.000001623 -0.000095536 -0.000049369 43 6 0.000041935 0.000057244 0.000056730 44 1 -0.000006147 -0.000112762 -0.000050918 45 1 0.000012286 0.000040819 -0.000037338 46 6 -0.000058217 -0.000002107 0.000047017 47 6 0.000007691 0.000034902 -0.000017806 48 1 0.000037274 0.000000889 -0.000000482 49 1 -0.000024831 -0.000061466 0.000056181 50 1 -0.000031050 -0.000000570 -0.000038448 51 6 0.000007966 -0.000036981 -0.000057493 52 1 -0.000005516 0.000066522 0.000033581 53 6 -0.000035847 0.000007331 -0.000059363 54 1 -0.000026244 -0.000038559 0.000025269 55 1 -0.000007745 0.000023880 0.000008699 56 17 0.000071033 0.000005627 0.000044586 57 1 0.000060005 0.000005781 0.000041307 58 1 -0.000020127 -0.000008289 -0.000016975 59 1 -0.000080437 -0.000166077 0.000077024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269048 RMS 0.000060806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt455 Step number 1 out of a maximum of 20 Point Number: 455 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14501 NET REACTION COORDINATE UP TO THIS POINT = 71.33131 # OF POINTS ALONG THE PATH = 455 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865905 0.672785 0.597699 2 6 0 -2.875272 -0.604600 0.151278 3 6 0 -3.506695 -1.036442 -1.069335 4 6 0 -3.394572 -0.165392 -2.239700 5 6 0 -4.290100 1.082341 -1.886443 6 6 0 -3.865075 1.674991 -0.558867 7 1 0 -1.943766 -0.079600 -0.090320 8 1 0 -2.370274 0.191895 -2.372836 9 1 0 -3.754696 -0.637203 -3.155254 10 1 0 -4.166587 1.793444 -2.706579 11 1 0 -5.341839 0.784798 -1.880273 12 1 0 -2.864698 2.113506 -0.655194 13 6 0 -3.214500 1.299527 1.828309 14 1 0 -2.188634 1.620095 1.630004 15 1 0 -3.799872 2.184650 2.097792 16 1 0 -3.215557 0.628570 2.688799 17 6 0 -5.278213 0.209270 0.948170 18 1 0 -5.279235 -0.553372 1.730746 19 1 0 -5.833284 1.070557 1.329590 20 1 0 -5.838152 -0.181511 0.095597 21 6 0 -4.375284 -2.219416 -1.142230 22 1 0 -3.733144 -3.034757 -1.517103 23 1 0 -4.768483 -2.540681 -0.178252 24 1 0 -5.169908 -2.102442 -1.882645 25 6 0 -2.629636 -1.644829 1.253151 26 1 0 -3.375698 -1.559186 2.047558 27 1 0 -2.743645 -2.654374 0.848305 28 6 0 -1.222461 -1.521376 1.868182 29 1 0 -1.119867 -0.550804 2.361195 30 1 0 -1.148301 -2.279032 2.658091 31 6 0 0.751300 -0.692273 0.630304 32 1 0 0.575575 0.240306 1.170468 33 6 0 -0.089890 -1.709246 0.885226 34 6 0 0.027066 -3.083446 0.286124 35 1 0 -0.851864 -3.344815 -0.316784 36 1 0 0.901507 -3.195344 -0.355421 37 1 0 0.094132 -3.840112 1.076658 38 6 0 1.961124 -0.671196 -0.253361 39 1 0 1.863940 0.148008 -0.977985 40 7 0 -5.993761 4.110180 0.742176 41 1 0 -4.547401 2.490455 -0.276692 42 1 0 2.044097 -1.592478 -0.835027 43 6 0 3.251333 -0.438741 0.558499 44 1 0 3.127955 0.457724 1.174085 45 1 0 3.380207 -1.280048 1.251339 46 6 0 4.489551 -0.299289 -0.291521 47 6 0 4.904734 -1.531143 -1.045647 48 1 0 5.904203 -1.454714 -1.473034 49 1 0 4.898125 -2.400180 -0.378963 50 1 0 4.211412 -1.753424 -1.864723 51 6 0 5.145276 0.871858 -0.319340 52 1 0 4.772537 1.686878 0.298234 53 6 0 6.370328 1.192087 -1.097440 54 1 0 6.263748 2.136949 -1.631188 55 1 0 6.646814 0.418303 -1.810026 56 17 0 7.800211 1.419299 -0.005588 57 1 0 -6.900538 4.102548 0.286821 58 1 0 -6.174384 4.222577 1.734376 59 1 0 -5.529661 4.960337 0.440177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3852560 0.0727715 0.0677170 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0276952539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000004 0.000039 0.000065 Rot= 1.000000 -0.000075 -0.000022 -0.000016 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709962 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11044589D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73445950D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027693 -0.000042565 -0.000074769 2 6 0.000010190 -0.000055623 -0.000190320 3 6 0.000018745 0.000006688 0.000020365 4 6 -0.000011578 0.000002568 0.000074653 5 6 0.000219978 0.000018319 0.000033195 6 6 0.000019646 0.000065137 0.000032003 7 1 -0.000012670 -0.000019332 -0.000021754 8 1 -0.000028130 -0.000019401 0.000011881 9 1 -0.000010980 -0.000028691 -0.000066527 10 1 0.000008711 0.000034159 -0.000045862 11 1 -0.000240898 -0.000104033 -0.000031799 12 1 -0.000008066 -0.000021918 0.000004497 13 6 0.000035804 0.000603485 0.000074701 14 1 -0.000346442 -0.000089377 0.000016387 15 1 0.000291052 -0.000379771 -0.000068520 16 1 -0.000008731 -0.000046158 0.000126415 17 6 -0.000200927 0.000186724 0.000164514 18 1 0.000029051 0.000072902 -0.000028483 19 1 0.000143687 -0.000176642 -0.000032049 20 1 0.000000507 -0.000046110 -0.000079903 21 6 -0.000069204 0.000124012 0.000213585 22 1 0.000098797 -0.000072484 -0.000011763 23 1 0.000067273 0.000037498 -0.000129541 24 1 -0.000015812 0.000009799 -0.000046538 25 6 -0.000034024 -0.000023833 0.000023901 26 1 -0.000027086 -0.000003271 0.000022476 27 1 0.000027216 0.000035651 0.000006264 28 6 0.000039656 0.000007118 0.000072589 29 1 -0.000026021 -0.000018712 -0.000023429 30 1 0.000002759 0.000004569 -0.000023555 31 6 0.000086669 0.000097627 -0.000074266 32 1 0.000007440 -0.000152812 -0.000061295 33 6 0.000010616 -0.000183843 -0.000083225 34 6 0.000323783 -0.000356617 -0.000225730 35 1 0.000213101 0.000119606 0.000172217 36 1 -0.000522129 0.000119223 0.000530430 37 1 0.000003155 0.000295373 -0.000368348 38 6 -0.000116958 -0.000095433 -0.000083367 39 1 -0.000007309 -0.000100983 0.000062395 40 7 -0.000099532 -0.000277593 0.000046272 41 1 -0.000013397 -0.000004342 0.000033076 42 1 0.000003457 0.000200089 0.000100423 43 6 -0.000097516 -0.000174920 -0.000131582 44 1 0.000009989 0.000280159 0.000130958 45 1 -0.000029324 -0.000095021 0.000086005 46 6 0.000126473 -0.000029441 -0.000105183 47 6 -0.000008703 -0.000053593 0.000033531 48 1 -0.000057064 0.000002406 0.000016895 49 1 0.000016419 0.000086743 -0.000104562 50 1 0.000066716 0.000024183 0.000041938 51 6 -0.000008228 0.000092344 0.000144384 52 1 0.000011774 -0.000135682 -0.000065098 53 6 0.000092670 -0.000031169 0.000165642 54 1 0.000076531 0.000127695 -0.000077303 55 1 0.000028048 -0.000052853 -0.000007051 56 17 -0.000218328 -0.000036108 -0.000145817 57 1 -0.000040595 0.000003364 -0.000035441 58 1 0.000002521 0.000009371 0.000034971 59 1 0.000139524 0.000261521 -0.000053481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603485 RMS 0.000134244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt456 Step number 1 out of a maximum of 20 Point Number: 456 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16177 NET REACTION COORDINATE UP TO THIS POINT = 71.49308 # OF POINTS ALONG THE PATH = 456 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865232 0.672513 0.597848 2 6 0 -2.874340 -0.604831 0.150580 3 6 0 -3.505187 -1.035757 -1.070372 4 6 0 -3.392875 -0.164010 -2.240138 5 6 0 -4.288687 1.083424 -1.886287 6 6 0 -3.864214 1.675437 -0.558093 7 1 0 -1.942752 -0.079557 -0.090350 8 1 0 -2.368598 0.193485 -2.372733 9 1 0 -3.752527 -0.635358 -3.156356 10 1 0 -4.164888 1.795190 -2.705911 11 1 0 -5.340881 0.785215 -1.881251 12 1 0 -2.863722 2.113937 -0.653802 13 6 0 -3.214596 1.298705 1.829544 14 1 0 -2.189509 1.619489 1.631327 15 1 0 -3.799369 2.182782 2.099889 16 1 0 -3.215714 0.626728 2.689589 17 6 0 -5.277840 0.208723 0.947702 18 1 0 -5.278499 -0.553668 1.730424 19 1 0 -5.832722 1.069534 1.329258 20 1 0 -5.837140 -0.182635 0.094760 21 6 0 -4.373228 -2.218801 -1.143887 22 1 0 -3.729983 -3.033966 -1.518267 23 1 0 -4.766461 -2.540280 -0.180346 24 1 0 -5.167388 -2.102186 -1.884987 25 6 0 -2.629545 -1.645772 1.252196 26 1 0 -3.377111 -1.561367 2.045444 27 1 0 -2.741680 -2.655033 0.846233 28 6 0 -1.223199 -1.521783 1.869249 29 1 0 -1.121413 -0.550557 2.360928 30 1 0 -1.150024 -2.278571 2.660018 31 6 0 0.750034 -0.693779 0.630052 32 1 0 0.573064 0.239429 1.168199 33 6 0 -0.089819 -1.711247 0.887591 34 6 0 0.028702 -3.085856 0.290420 35 1 0 -0.841533 -3.341590 -0.326296 36 1 0 0.911895 -3.200858 -0.335853 37 1 0 0.080027 -3.842911 1.080271 38 6 0 1.959330 -0.672751 -0.253657 39 1 0 1.859575 0.143169 -0.981237 40 7 0 -5.992857 4.109722 0.745125 41 1 0 -4.546525 2.490774 -0.275165 42 1 0 2.045162 -1.595200 -0.832054 43 6 0 3.249009 -0.434044 0.557041 44 1 0 3.125174 0.466675 1.167495 45 1 0 3.378306 -1.271408 1.255020 46 6 0 4.487669 -0.298071 -0.293442 47 6 0 4.899148 -1.529737 -1.049859 48 1 0 5.905657 -1.461664 -1.461587 49 1 0 4.872692 -2.403606 -0.390593 50 1 0 4.216174 -1.737407 -1.881232 51 6 0 5.146616 0.871232 -0.320559 52 1 0 4.775765 1.686830 0.296856 53 6 0 6.372913 1.187648 -1.098301 54 1 0 6.268069 2.129472 -1.638356 55 1 0 6.650933 0.409515 -1.805577 56 17 0 7.799113 1.421171 -0.004747 57 1 0 -6.900209 4.102690 0.290595 58 1 0 -6.172490 4.220897 1.737770 59 1 0 -5.529519 4.961300 0.443967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3850750 0.0727924 0.0677375 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1243035710 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000042 -0.000051 -0.000041 Rot= 1.000000 -0.000116 -0.000026 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710435 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11146928D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73416914D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101427 -0.000013503 0.000044079 2 6 0.000072837 0.000071295 0.000064696 3 6 -0.000004996 0.000027457 -0.000021487 4 6 -0.000023102 0.000000059 -0.000035137 5 6 -0.000121423 -0.000038756 -0.000002908 6 6 0.000017798 0.000023764 0.000051612 7 1 -0.000026523 -0.000044867 0.000021233 8 1 -0.000013357 -0.000011910 0.000013841 9 1 0.000011260 0.000032419 0.000056199 10 1 -0.000004807 -0.000005626 -0.000012592 11 1 0.000132931 0.000050733 0.000020343 12 1 -0.000036844 -0.000018927 -0.000017596 13 6 -0.000001959 -0.000187265 -0.000033550 14 1 0.000103563 0.000018401 0.000001876 15 1 -0.000100056 0.000092017 0.000011391 16 1 0.000024114 0.000052047 -0.000031254 17 6 0.000069784 -0.000056888 -0.000026632 18 1 -0.000002455 0.000007329 -0.000018649 19 1 -0.000026663 0.000038512 -0.000005069 20 1 0.000014912 0.000031220 0.000036253 21 6 0.000029420 -0.000036344 -0.000105605 22 1 -0.000038087 0.000065580 0.000034819 23 1 -0.000038857 -0.000026511 0.000040400 24 1 0.000026604 -0.000025067 0.000006103 25 6 0.000007838 0.000015375 -0.000000927 26 1 0.000025179 -0.000013786 -0.000019609 27 1 -0.000002587 -0.000006892 -0.000000220 28 6 -0.000028094 -0.000034046 -0.000029678 29 1 0.000021423 0.000011555 0.000016203 30 1 -0.000016395 0.000009571 0.000001011 31 6 -0.000081629 -0.000042453 0.000065203 32 1 -0.000005615 0.000016806 0.000009032 33 6 0.000032158 0.000070552 0.000006806 34 6 -0.000102930 0.000169106 0.000058503 35 1 -0.000078776 -0.000032351 -0.000073694 36 1 0.000208540 -0.000046547 -0.000181174 37 1 -0.000020654 -0.000111616 0.000160298 38 6 0.000068955 0.000074977 0.000057889 39 1 0.000009861 0.000062095 -0.000047312 40 7 0.000039127 0.000190439 -0.000057168 41 1 0.000001301 -0.000042039 -0.000033687 42 1 -0.000008165 -0.000143939 -0.000064369 43 6 0.000036604 0.000086695 0.000045879 44 1 -0.000007204 -0.000123925 -0.000061768 45 1 0.000007126 0.000035399 -0.000029976 46 6 -0.000053786 0.000022276 0.000046030 47 6 -0.000022591 0.000011526 -0.000023883 48 1 0.000044824 0.000001414 -0.000029201 49 1 -0.000005129 -0.000035934 0.000040440 50 1 -0.000028176 -0.000013406 -0.000006474 51 6 -0.000014042 -0.000025326 -0.000031430 52 1 -0.000005972 0.000046080 0.000020028 53 6 -0.000027766 0.000057710 -0.000031421 54 1 -0.000026356 -0.000036678 0.000023616 55 1 -0.000000748 -0.000030293 -0.000033522 56 17 0.000105154 0.000011184 0.000062844 57 1 0.000043841 -0.000011197 0.000031398 58 1 -0.000011574 -0.000020614 -0.000055206 59 1 -0.000066410 -0.000166891 0.000073172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208540 RMS 0.000058014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt457 Step number 1 out of a maximum of 20 Point Number: 457 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14504 NET REACTION COORDINATE UP TO THIS POINT = 71.63813 # OF POINTS ALONG THE PATH = 457 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866193 0.671513 0.598680 2 6 0 -2.875016 -0.604882 0.150495 3 6 0 -3.506637 -1.035855 -1.070380 4 6 0 -3.395476 -0.163804 -2.239864 5 6 0 -4.290937 1.083516 -1.884902 6 6 0 -3.865548 1.674944 -0.556817 7 1 0 -1.943550 -0.079979 -0.090853 8 1 0 -2.371299 0.193685 -2.373148 9 1 0 -3.756096 -0.634709 -3.155596 10 1 0 -4.167665 1.795372 -2.704543 11 1 0 -5.342605 0.785933 -1.878543 12 1 0 -2.865279 2.113300 -0.653226 13 6 0 -3.214943 1.297404 1.829867 14 1 0 -2.189283 1.618103 1.631839 15 1 0 -3.800435 2.181987 2.099931 16 1 0 -3.215554 0.625967 2.689925 17 6 0 -5.278285 0.207590 0.948805 18 1 0 -5.279145 -0.555564 1.730656 19 1 0 -5.832987 1.068502 1.331042 20 1 0 -5.838229 -0.182427 0.095905 21 6 0 -4.374433 -2.219325 -1.144017 22 1 0 -3.731389 -3.034271 -1.518245 23 1 0 -4.768113 -2.540993 -0.180313 24 1 0 -5.168602 -2.103008 -1.885099 25 6 0 -2.629030 -1.646348 1.251145 26 1 0 -3.377409 -1.564840 2.043779 27 1 0 -2.738115 -2.655529 0.843924 28 6 0 -1.223549 -1.519579 1.869006 29 1 0 -1.122470 -0.547510 2.359337 30 1 0 -1.150146 -2.274935 2.661099 31 6 0 0.752156 -0.693969 0.631879 32 1 0 0.577359 0.239477 1.170574 33 6 0 -0.089861 -1.709783 0.887994 34 6 0 0.024089 -3.083833 0.287787 35 1 0 -0.829939 -3.321468 -0.359282 36 1 0 0.925600 -3.212567 -0.311419 37 1 0 0.035849 -3.845453 1.075971 38 6 0 1.961223 -0.675874 -0.252907 39 1 0 1.860267 0.136169 -0.985241 40 7 0 -5.995275 4.108286 0.744527 41 1 0 -4.547986 2.489920 -0.273926 42 1 0 2.046743 -1.602268 -0.826416 43 6 0 3.250583 -0.431314 0.556130 44 1 0 3.124257 0.470313 1.163479 45 1 0 3.382374 -1.265764 1.256822 46 6 0 4.488611 -0.295869 -0.294547 47 6 0 4.898118 -1.528532 -1.050772 48 1 0 5.903742 -1.461744 -1.465428 49 1 0 4.872494 -2.401633 -0.390021 50 1 0 4.212434 -1.736916 -1.879917 51 6 0 5.148849 0.872676 -0.321582 52 1 0 4.778832 1.689129 0.295533 53 6 0 6.375959 1.187649 -1.098624 54 1 0 6.271789 2.129298 -1.638588 55 1 0 6.653508 0.408923 -1.805737 56 17 0 7.802718 1.420178 -0.004075 57 1 0 -6.903402 4.099147 0.291847 58 1 0 -6.172974 4.220792 1.737132 59 1 0 -5.532898 4.958722 0.440816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3852985 0.0727440 0.0677010 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0267008351 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000185 -0.000022 -0.000070 Rot= 1.000000 -0.000065 -0.000014 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710039 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11007083D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73370158D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204720 0.000009054 -0.000096911 2 6 -0.000148367 -0.000183849 -0.000154449 3 6 -0.000043474 -0.000047621 0.000076103 4 6 0.000024913 0.000051540 0.000068886 5 6 0.000255987 0.000074244 0.000018298 6 6 -0.000050386 -0.000058387 -0.000073299 7 1 0.000040273 0.000084764 -0.000022427 8 1 -0.000012119 0.000011897 -0.000009362 9 1 -0.000016739 -0.000050337 -0.000110672 10 1 -0.000009846 0.000006909 0.000010046 11 1 -0.000271613 -0.000117508 -0.000051402 12 1 0.000068580 0.000040429 0.000033302 13 6 0.000026674 0.000450793 0.000038718 14 1 -0.000233094 -0.000014988 -0.000017149 15 1 0.000224461 -0.000255342 -0.000031455 16 1 -0.000052376 -0.000093166 0.000135875 17 6 -0.000149407 0.000125960 0.000059707 18 1 0.000019364 -0.000004973 0.000040203 19 1 0.000050222 -0.000089357 0.000000412 20 1 -0.000021605 -0.000049059 -0.000074702 21 6 -0.000126257 0.000097617 0.000211836 22 1 0.000097534 -0.000071555 -0.000006077 23 1 0.000087963 0.000046366 -0.000142642 24 1 0.000013794 0.000012446 -0.000012466 25 6 -0.000003640 -0.000030032 0.000002917 26 1 -0.000038659 0.000026078 0.000029233 27 1 0.000007111 0.000019381 0.000008033 28 6 0.000039228 0.000047964 0.000060788 29 1 -0.000032240 -0.000025954 -0.000023130 30 1 0.000029308 -0.000020231 -0.000013781 31 6 0.000169003 0.000072560 -0.000123223 32 1 0.000014392 -0.000071276 -0.000032372 33 6 -0.000047373 -0.000156655 -0.000029852 34 6 0.000227482 -0.000336675 -0.000141507 35 1 0.000139793 0.000066410 0.000169285 36 1 -0.000454826 0.000117009 0.000377611 37 1 0.000065109 0.000240335 -0.000341949 38 6 -0.000153243 -0.000199274 -0.000120559 39 1 -0.000014643 -0.000124422 0.000105016 40 7 -0.000103184 -0.000341123 -0.000017560 41 1 -0.000032395 0.000066109 0.000056023 42 1 0.000017674 0.000328285 0.000138811 43 6 -0.000097100 -0.000194645 -0.000112251 44 1 0.000018941 0.000287643 0.000159836 45 1 -0.000018140 -0.000094152 0.000062431 46 6 0.000108316 -0.000070402 -0.000120562 47 6 0.000017495 -0.000021941 0.000013671 48 1 -0.000093816 0.000011444 0.000043510 49 1 0.000039708 0.000073263 -0.000070317 50 1 0.000067397 0.000017172 0.000044785 51 6 0.000064968 0.000074352 0.000061940 52 1 0.000001918 -0.000082264 -0.000027445 53 6 0.000100925 -0.000155076 0.000073219 54 1 0.000059280 0.000116120 -0.000056523 55 1 0.000008916 0.000078262 0.000069378 56 17 -0.000189870 -0.000034343 -0.000148546 57 1 -0.000005521 0.000028138 -0.000028791 58 1 -0.000019570 0.000023166 0.000118842 59 1 0.000128051 0.000288902 -0.000077334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454826 RMS 0.000123576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt458 Step number 1 out of a maximum of 20 Point Number: 458 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16117 NET REACTION COORDINATE UP TO THIS POINT = 71.79929 # OF POINTS ALONG THE PATH = 458 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.867320 0.672155 0.599251 2 6 0 -2.875430 -0.604250 0.150874 3 6 0 -3.507426 -1.035392 -1.069427 4 6 0 -3.396719 -0.163452 -2.239089 5 6 0 -4.292686 1.083555 -1.884258 6 6 0 -3.867755 1.675504 -0.556165 7 1 0 -1.944529 -0.078326 -0.090704 8 1 0 -2.372690 0.194283 -2.372503 9 1 0 -3.757101 -0.634686 -3.155010 10 1 0 -4.169694 1.795439 -2.703936 11 1 0 -5.344633 0.784993 -1.878485 12 1 0 -2.867799 2.115008 -0.652549 13 6 0 -3.216072 1.298404 1.830603 14 1 0 -2.190864 1.618888 1.632004 15 1 0 -3.800799 2.182490 2.101230 16 1 0 -3.216589 0.626431 2.690576 17 6 0 -5.279291 0.207532 0.949575 18 1 0 -5.279513 -0.555545 1.731440 19 1 0 -5.834142 1.068039 1.332131 20 1 0 -5.838944 -0.182936 0.096500 21 6 0 -4.375198 -2.218770 -1.142463 22 1 0 -3.732389 -3.033771 -1.517871 23 1 0 -4.767655 -2.540745 -0.178717 24 1 0 -5.170195 -2.101955 -1.882797 25 6 0 -2.628673 -1.645124 1.251980 26 1 0 -3.375537 -1.561834 2.045954 27 1 0 -2.740090 -2.654388 0.845811 28 6 0 -1.221920 -1.520042 1.867644 29 1 0 -1.119985 -0.548880 2.359495 30 1 0 -1.147685 -2.276868 2.658238 31 6 0 0.753333 -0.692948 0.630737 32 1 0 0.578767 0.238993 1.171682 33 6 0 -0.089267 -1.708904 0.884944 34 6 0 0.024940 -3.081624 0.282596 35 1 0 -0.840175 -3.327328 -0.345389 36 1 0 0.914327 -3.201014 -0.334205 37 1 0 0.060983 -3.842671 1.069505 38 6 0 1.962347 -0.672415 -0.253613 39 1 0 1.862746 0.143818 -0.980993 40 7 0 -6.000405 4.105658 0.745703 41 1 0 -4.551249 2.489767 -0.272943 42 1 0 2.046822 -1.594938 -0.832379 43 6 0 3.252687 -0.434709 0.556354 44 1 0 3.129211 0.465356 1.167635 45 1 0 3.382242 -1.272610 1.253543 46 6 0 4.491196 -0.298159 -0.294365 47 6 0 4.903812 -1.530501 -1.048974 48 1 0 5.904807 -1.457281 -1.472962 49 1 0 4.891631 -2.400691 -0.384470 50 1 0 4.212789 -1.748280 -1.870849 51 6 0 5.149463 0.871594 -0.321862 52 1 0 4.777801 1.687256 0.295138 53 6 0 6.376299 1.188702 -1.098655 54 1 0 6.272200 2.131662 -1.636934 55 1 0 6.654207 0.411647 -1.807244 56 17 0 7.802461 1.419354 -0.004208 57 1 0 -6.907539 4.096675 0.290804 58 1 0 -6.180510 4.217717 1.738097 59 1 0 -5.537450 4.957034 0.443588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3855785 0.0727098 0.0676745 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9156025276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000005 0.000060 0.000028 Rot= 1.000000 -0.000144 -0.000041 -0.000027 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710533 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11061033D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73425121D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062248 0.000029299 0.000051752 2 6 -0.000050846 0.000007857 0.000042592 3 6 -0.000010805 -0.000028841 -0.000002645 4 6 -0.000010573 0.000015838 -0.000029316 5 6 -0.000037367 -0.000007900 -0.000034885 6 6 -0.000028577 0.000011219 -0.000082260 7 1 0.000018612 0.000025163 -0.000016385 8 1 0.000013848 0.000023691 -0.000007794 9 1 0.000004538 0.000009299 0.000024899 10 1 -0.000013496 -0.000002169 0.000012115 11 1 0.000050497 0.000019599 0.000002099 12 1 -0.000036462 0.000000369 0.000012220 13 6 0.000048033 -0.000174025 -0.000027650 14 1 0.000024222 0.000041795 -0.000010040 15 1 -0.000063596 0.000067849 0.000010756 16 1 -0.000004466 0.000026031 0.000008744 17 6 -0.000032172 0.000033469 -0.000032204 18 1 0.000013102 -0.000050388 0.000050226 19 1 -0.000007600 -0.000019077 -0.000011944 20 1 -0.000003097 0.000009674 0.000030971 21 6 -0.000038713 -0.000015746 -0.000104022 22 1 -0.000018788 0.000071766 0.000040503 23 1 -0.000006125 -0.000010211 0.000026979 24 1 0.000075263 -0.000027746 0.000053570 25 6 0.000002431 -0.000013221 0.000009314 26 1 -0.000000079 0.000004571 -0.000005228 27 1 -0.000005840 -0.000015066 -0.000002440 28 6 0.000012284 0.000003735 -0.000032928 29 1 -0.000005920 0.000003730 -0.000001107 30 1 0.000014708 -0.000018897 0.000013849 31 6 -0.000009758 -0.000035235 -0.000005324 32 1 0.000001898 0.000064278 0.000030349 33 6 -0.000014011 0.000037948 0.000029084 34 6 -0.000065718 0.000102250 0.000086974 35 1 -0.000077238 -0.000027429 -0.000081771 36 1 0.000150566 -0.000030019 -0.000139411 37 1 0.000000602 -0.000106886 0.000107982 38 6 0.000026811 0.000023227 0.000013180 39 1 -0.000001178 0.000021257 -0.000016188 40 7 0.000050096 0.000091533 -0.000069416 41 1 0.000057000 -0.000019668 0.000004739 42 1 -0.000001513 -0.000037827 -0.000018484 43 6 0.000015010 0.000044401 0.000010291 44 1 -0.000002208 -0.000052856 -0.000025484 45 1 0.000006513 0.000007531 -0.000000256 46 6 -0.000013043 0.000023164 0.000011071 47 6 0.000008874 0.000070168 0.000024740 48 1 0.000050725 0.000015850 -0.000009767 49 1 -0.000003626 -0.000076971 0.000063412 50 1 -0.000068409 -0.000008514 -0.000075491 51 6 -0.000015792 -0.000010361 -0.000014883 52 1 0.000004473 -0.000005332 -0.000002934 53 6 -0.000048248 0.000037117 -0.000047255 54 1 -0.000020944 -0.000069659 0.000034249 55 1 -0.000010087 0.000007124 -0.000007410 56 17 0.000063143 0.000003942 0.000045143 57 1 0.000061024 0.000033684 0.000017563 58 1 -0.000010378 -0.000002865 -0.000014276 59 1 -0.000099850 -0.000121519 0.000059828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174025 RMS 0.000043997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt459 Step number 1 out of a maximum of 20 Point Number: 459 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14031 NET REACTION COORDINATE UP TO THIS POINT = 71.93960 # OF POINTS ALONG THE PATH = 459 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.867261 0.671869 0.599196 2 6 0 -2.874559 -0.603518 0.151374 3 6 0 -3.504783 -1.034334 -1.070370 4 6 0 -3.393364 -0.161471 -2.239415 5 6 0 -4.290795 1.084517 -1.884646 6 6 0 -3.867157 1.675610 -0.555950 7 1 0 -1.943595 -0.077203 -0.089199 8 1 0 -2.369463 0.197512 -2.371503 9 1 0 -3.752397 -0.632472 -3.155765 10 1 0 -4.167751 1.797192 -2.703560 11 1 0 -5.342198 0.785586 -1.879537 12 1 0 -2.867336 2.115346 -0.651164 13 6 0 -3.217233 1.297749 1.831121 14 1 0 -2.192104 1.619909 1.633537 15 1 0 -3.803771 2.181371 2.101747 16 1 0 -3.217549 0.625533 2.690614 17 6 0 -5.279145 0.206093 0.948559 18 1 0 -5.279204 -0.557395 1.730291 19 1 0 -5.835058 1.065987 1.330881 20 1 0 -5.838147 -0.184666 0.095388 21 6 0 -4.371701 -2.218231 -1.145380 22 1 0 -3.728224 -3.032070 -1.521384 23 1 0 -4.764781 -2.541629 -0.182112 24 1 0 -5.166185 -2.101158 -1.885848 25 6 0 -2.628590 -1.645020 1.252148 26 1 0 -3.374929 -1.560637 2.046457 27 1 0 -2.741868 -2.654149 0.846145 28 6 0 -1.221593 -1.521403 1.867680 29 1 0 -1.119636 -0.550798 2.360700 30 1 0 -1.147454 -2.279123 2.657551 31 6 0 0.750598 -0.690726 0.628410 32 1 0 0.573537 0.242288 1.167423 33 6 0 -0.088740 -1.708858 0.885050 34 6 0 0.030806 -3.083620 0.287942 35 1 0 -0.848742 -3.348165 -0.312877 36 1 0 0.904316 -3.193513 -0.354994 37 1 0 0.101926 -3.839060 1.079432 38 6 0 1.960279 -0.668972 -0.255402 39 1 0 1.862659 0.150178 -0.979989 40 7 0 -6.000426 4.105028 0.749367 41 1 0 -4.550169 2.489878 -0.272770 42 1 0 2.043656 -1.590182 -0.837126 43 6 0 3.250404 -0.436151 0.556455 44 1 0 3.127416 0.461353 1.170907 45 1 0 3.378444 -1.276778 1.250552 46 6 0 4.489045 -0.298482 -0.293386 47 6 0 4.901919 -1.530307 -1.049009 48 1 0 5.905051 -1.458354 -1.468864 49 1 0 4.885216 -2.401961 -0.385832 50 1 0 4.213187 -1.745155 -1.874127 51 6 0 5.146796 0.871503 -0.320245 52 1 0 4.775164 1.686608 0.297524 53 6 0 6.372418 1.189705 -1.098358 54 1 0 6.266842 2.133537 -1.634114 55 1 0 6.648460 0.414082 -1.809437 56 17 0 7.801857 1.417929 -0.006325 57 1 0 -6.906443 4.098952 0.292515 58 1 0 -6.182770 4.214539 1.741636 59 1 0 -5.536299 4.956465 0.450822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3855430 0.0727446 0.0677077 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0015321374 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000048 0.000027 0.000112 Rot= 1.000000 -0.000132 -0.000030 -0.000022 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710129 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11080395D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73451111D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048546 -0.000071216 -0.000032532 2 6 -0.000080710 -0.000105957 -0.000204119 3 6 0.000047626 0.000037444 0.000128758 4 6 0.000046619 0.000054074 0.000109292 5 6 0.000189852 0.000024012 0.000016127 6 6 0.000056920 0.000019587 0.000032526 7 1 0.000011881 0.000006986 0.000015015 8 1 -0.000062539 -0.000032523 0.000006838 9 1 -0.000016945 -0.000033853 -0.000089770 10 1 0.000003574 0.000003348 -0.000025103 11 1 -0.000208530 -0.000098182 -0.000027530 12 1 0.000069988 0.000003616 -0.000009585 13 6 -0.000060293 0.000381397 0.000002432 14 1 -0.000123845 -0.000016096 -0.000008851 15 1 0.000179155 -0.000220643 -0.000033329 16 1 -0.000010892 -0.000061902 0.000121892 17 6 -0.000012448 -0.000001136 0.000097920 18 1 0.000018040 0.000056303 -0.000025684 19 1 0.000001951 -0.000002679 0.000015103 20 1 -0.000023084 -0.000027230 -0.000085163 21 6 -0.000067424 0.000051137 0.000192442 22 1 0.000076530 -0.000056092 -0.000003785 23 1 0.000058863 0.000032247 -0.000107470 24 1 -0.000043587 0.000004246 -0.000076092 25 6 -0.000005737 0.000006484 -0.000022859 26 1 -0.000011990 -0.000008688 0.000006238 27 1 0.000018499 0.000020353 -0.000000316 28 6 -0.000001163 -0.000006640 0.000073937 29 1 -0.000004012 -0.000005051 -0.000004086 30 1 -0.000007223 0.000020640 -0.000029468 31 6 0.000059007 0.000083809 -0.000046295 32 1 0.000002122 -0.000161440 -0.000067797 33 6 0.000038136 -0.000102106 -0.000071473 34 6 0.000231619 -0.000379210 -0.000205254 35 1 0.000292373 0.000099699 0.000220762 36 1 -0.000476746 0.000065961 0.000456575 37 1 -0.000034178 0.000348213 -0.000411634 38 6 -0.000101064 -0.000108617 -0.000081224 39 1 -0.000002220 -0.000089841 0.000055617 40 7 -0.000072473 -0.000176335 0.000074516 41 1 -0.000121247 0.000067789 0.000039573 42 1 0.000012126 0.000193847 0.000098797 43 6 -0.000071330 -0.000159759 -0.000052193 44 1 0.000016463 0.000178814 0.000081845 45 1 -0.000015614 -0.000015836 0.000010756 46 6 0.000050334 -0.000076669 -0.000063673 47 6 -0.000009444 -0.000102131 -0.000010438 48 1 -0.000128283 -0.000004701 0.000035961 49 1 0.000019211 0.000141516 -0.000126499 50 1 0.000117248 0.000038343 0.000111146 51 6 0.000058357 0.000016707 0.000037140 52 1 0.000003029 -0.000016260 0.000000350 53 6 0.000095171 -0.000153986 0.000093573 54 1 0.000060195 0.000138918 -0.000071107 55 1 0.000013841 0.000061436 0.000076162 56 17 -0.000203973 -0.000036344 -0.000137499 57 1 -0.000074596 -0.000035875 -0.000038036 58 1 0.000001499 -0.000011020 -0.000002714 59 1 0.000152816 0.000221091 -0.000039715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476746 RMS 0.000114667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt460 Step number 1 out of a maximum of 20 Point Number: 460 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16453 NET REACTION COORDINATE UP TO THIS POINT = 72.10413 # OF POINTS ALONG THE PATH = 460 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866753 0.671450 0.598879 2 6 0 -2.873754 -0.603922 0.151021 3 6 0 -3.502650 -1.034028 -1.071348 4 6 0 -3.390376 -0.160318 -2.239796 5 6 0 -4.288518 1.085201 -1.885012 6 6 0 -3.866071 1.675901 -0.555678 7 1 0 -1.942683 -0.076871 -0.088279 8 1 0 -2.366513 0.199048 -2.370895 9 1 0 -3.748367 -0.630927 -3.157038 10 1 0 -4.165205 1.798341 -2.703456 11 1 0 -5.340183 0.785440 -1.881198 12 1 0 -2.866099 2.116028 -0.649753 13 6 0 -3.218247 1.296851 1.832029 14 1 0 -2.193429 1.619956 1.635328 15 1 0 -3.805142 2.179623 2.103137 16 1 0 -3.219177 0.623568 2.691023 17 6 0 -5.279007 0.204921 0.946828 18 1 0 -5.279273 -0.558872 1.728333 19 1 0 -5.835697 1.064329 1.329274 20 1 0 -5.837108 -0.185884 0.092868 21 6 0 -4.368785 -2.218319 -1.147529 22 1 0 -3.723943 -3.031915 -1.522313 23 1 0 -4.762623 -2.541784 -0.184816 24 1 0 -5.162296 -2.101928 -1.889255 25 6 0 -2.628678 -1.645761 1.251693 26 1 0 -3.376846 -1.562836 2.044514 27 1 0 -2.739475 -2.654804 0.844736 28 6 0 -1.222833 -1.520685 1.869532 29 1 0 -1.121932 -0.549339 2.361225 30 1 0 -1.149293 -2.277437 2.660346 31 6 0 0.750995 -0.692122 0.631451 32 1 0 0.575028 0.240731 1.170818 33 6 0 -0.089359 -1.709450 0.887970 34 6 0 0.027517 -3.083410 0.288438 35 1 0 -0.837614 -3.332397 -0.338150 36 1 0 0.916355 -3.202257 -0.329573 37 1 0 0.066213 -3.842934 1.076716 38 6 0 1.959559 -0.671081 -0.253300 39 1 0 1.859584 0.145545 -0.980121 40 7 0 -5.998526 4.104094 0.753573 41 1 0 -4.549662 2.489988 -0.272232 42 1 0 2.043894 -1.593185 -0.832568 43 6 0 3.250170 -0.433890 0.556279 44 1 0 3.127139 0.465951 1.167877 45 1 0 3.380000 -1.272007 1.253140 46 6 0 4.488009 -0.297317 -0.295174 47 6 0 4.900083 -1.529482 -1.050197 48 1 0 5.899928 -1.455168 -1.476704 49 1 0 4.890757 -2.399405 -0.385052 50 1 0 4.207043 -1.748529 -1.870281 51 6 0 5.146230 0.872368 -0.322914 52 1 0 4.775138 1.687794 0.294675 53 6 0 6.372335 1.189730 -1.100450 54 1 0 6.267919 2.133385 -1.637044 55 1 0 6.649153 0.413775 -1.810519 56 17 0 7.800080 1.418064 -0.006973 57 1 0 -6.904986 4.097971 0.297276 58 1 0 -6.180272 4.212065 1.746219 59 1 0 -5.535306 4.956909 0.456096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3854368 0.0727710 0.0677362 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1612551772 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000035 0.000006 -0.000000 Rot= 1.000000 -0.000131 -0.000022 -0.000010 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710523 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11040596D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73434105D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152274 -0.000057453 0.000062967 2 6 0.000085727 0.000096793 -0.000041375 3 6 0.000041752 0.000057318 0.000000380 4 6 -0.000033166 -0.000018000 0.000006124 5 6 -0.000067981 -0.000058699 -0.000003568 6 6 0.000034891 0.000087930 0.000082041 7 1 -0.000044242 -0.000078243 0.000031131 8 1 -0.000040248 -0.000032683 0.000029262 9 1 0.000011521 0.000031791 0.000051592 10 1 0.000006295 0.000007481 -0.000039568 11 1 0.000079633 0.000023602 0.000014305 12 1 -0.000050903 -0.000040085 -0.000026679 13 6 -0.000045007 0.000009156 0.000004914 14 1 0.000006073 -0.000025384 0.000016163 15 1 0.000005263 -0.000039817 -0.000024264 16 1 0.000043531 0.000055468 -0.000015014 17 6 0.000018967 -0.000007541 0.000043558 18 1 0.000011247 0.000068539 -0.000063502 19 1 0.000029549 -0.000020012 -0.000023432 20 1 0.000027082 0.000021599 0.000010492 21 6 0.000011490 -0.000008136 -0.000017450 22 1 -0.000004732 0.000026797 0.000019750 23 1 -0.000018549 -0.000010131 -0.000000581 24 1 -0.000005135 -0.000013897 -0.000028108 25 6 -0.000017058 0.000004656 -0.000004667 26 1 0.000024598 -0.000015951 -0.000015503 27 1 0.000004683 0.000012421 0.000006315 28 6 -0.000022165 -0.000036573 -0.000002681 29 1 0.000021381 -0.000001584 0.000006337 30 1 -0.000022619 0.000019666 -0.000018374 31 6 -0.000078337 -0.000024386 0.000086162 32 1 -0.000009005 -0.000074155 -0.000032552 33 6 0.000069381 0.000018659 -0.000033888 34 6 0.000028906 0.000171101 -0.000010939 35 1 -0.000125022 -0.000033104 -0.000070303 36 1 0.000093399 0.000013740 -0.000036817 37 1 0.000004617 -0.000061255 0.000116496 38 6 0.000037552 0.000043409 0.000045957 39 1 0.000012069 0.000037014 -0.000032522 40 7 -0.000007321 0.000136231 -0.000000236 41 1 -0.000005223 -0.000062801 -0.000021921 42 1 -0.000011644 -0.000096722 -0.000047307 43 6 0.000007817 0.000023157 0.000006824 44 1 -0.000004326 -0.000023505 -0.000006329 45 1 -0.000009173 -0.000003346 -0.000002836 46 6 -0.000013163 -0.000004483 0.000011855 47 6 -0.000030603 -0.000023611 -0.000013504 48 1 0.000040140 -0.000001528 -0.000021903 49 1 -0.000014596 -0.000010347 -0.000001447 50 1 0.000022671 0.000004462 0.000015434 51 6 0.000003672 0.000014347 0.000024661 52 1 -0.000010075 0.000014157 0.000009805 53 6 0.000051595 0.000029604 0.000056220 54 1 0.000017444 0.000052739 -0.000023602 55 1 0.000012077 -0.000050591 -0.000031573 56 17 -0.000034227 -0.000005667 -0.000037939 57 1 0.000031440 -0.000021099 0.000021749 58 1 -0.000003380 -0.000028699 -0.000074703 59 1 -0.000016290 -0.000092349 0.000044597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171101 RMS 0.000043522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt461 Step number 1 out of a maximum of 20 Point Number: 461 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14311 NET REACTION COORDINATE UP TO THIS POINT = 72.24725 # OF POINTS ALONG THE PATH = 461 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868327 0.671107 0.600502 2 6 0 -2.875361 -0.603706 0.150708 3 6 0 -3.506864 -1.034079 -1.070260 4 6 0 -3.396744 -0.160860 -2.238819 5 6 0 -4.293481 1.085162 -1.882732 6 6 0 -3.869030 1.675831 -0.553869 7 1 0 -1.944583 -0.077458 -0.090099 8 1 0 -2.372921 0.197636 -2.371701 9 1 0 -3.756859 -0.631227 -3.155096 10 1 0 -4.170768 1.797945 -2.701748 11 1 0 -5.345020 0.786202 -1.877099 12 1 0 -2.869387 2.115690 -0.649869 13 6 0 -3.217581 1.296630 1.832365 14 1 0 -2.192372 1.617797 1.634327 15 1 0 -3.803136 2.180238 2.103229 16 1 0 -3.217283 0.624470 2.691932 17 6 0 -5.279903 0.205442 0.950140 18 1 0 -5.279692 -0.558235 1.731261 19 1 0 -5.835104 1.065333 1.333289 20 1 0 -5.839234 -0.184484 0.096719 21 6 0 -4.373718 -2.218118 -1.144914 22 1 0 -3.730102 -3.032198 -1.520606 23 1 0 -4.766623 -2.541291 -0.181609 24 1 0 -5.168347 -2.101360 -1.885614 25 6 0 -2.628209 -1.645956 1.250445 26 1 0 -3.375549 -1.564674 2.044121 27 1 0 -2.738140 -2.654799 0.842822 28 6 0 -1.221958 -1.520140 1.866922 29 1 0 -1.120412 -0.548743 2.358421 30 1 0 -1.148046 -2.276546 2.657912 31 6 0 0.753741 -0.693431 0.630515 32 1 0 0.579019 0.238863 1.170737 33 6 0 -0.088766 -1.709218 0.884991 34 6 0 0.025512 -3.082117 0.283157 35 1 0 -0.834418 -3.323948 -0.354399 36 1 0 0.921168 -3.205401 -0.324652 37 1 0 0.049839 -3.843707 1.070721 38 6 0 1.962759 -0.673750 -0.254141 39 1 0 1.862070 0.140065 -0.984343 40 7 0 -6.003860 4.102839 0.751586 41 1 0 -4.552784 2.489237 -0.269760 42 1 0 2.048120 -1.598347 -0.830049 43 6 0 3.252576 -0.431723 0.555131 44 1 0 3.127651 0.469700 1.163821 45 1 0 3.383216 -1.267416 1.254808 46 6 0 4.491000 -0.296227 -0.295656 47 6 0 4.901577 -1.528842 -1.051304 48 1 0 5.906383 -1.460511 -1.467698 49 1 0 4.878814 -2.401352 -0.389795 50 1 0 4.215200 -1.739362 -1.879181 51 6 0 5.150842 0.872660 -0.322854 52 1 0 4.780232 1.688886 0.294076 53 6 0 6.378237 1.187844 -1.099699 54 1 0 6.275044 2.130100 -1.639367 55 1 0 6.655581 0.409344 -1.807198 56 17 0 7.804297 1.418900 -0.005044 57 1 0 -6.911046 4.093792 0.296987 58 1 0 -6.183596 4.213066 1.744089 59 1 0 -5.541663 4.954674 0.450580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3856940 0.0726842 0.0676589 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8603939453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000176 -0.000050 -0.000100 Rot= 1.000000 -0.000102 -0.000038 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710430 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11095159D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73376236D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253242 0.000074551 -0.000068439 2 6 -0.000172372 -0.000182635 0.000020451 3 6 -0.000059525 -0.000078348 0.000061006 4 6 0.000040940 0.000064798 -0.000013683 5 6 0.000102244 0.000083981 0.000007852 6 6 -0.000043491 -0.000134198 -0.000125493 7 1 0.000049719 0.000109628 -0.000034679 8 1 0.000016865 0.000039187 -0.000026613 9 1 -0.000010817 -0.000034809 -0.000074538 10 1 -0.000022343 -0.000015176 0.000053739 11 1 -0.000122923 -0.000050648 -0.000031874 12 1 0.000062821 0.000053419 0.000041628 13 6 0.000111589 0.000025850 -0.000057216 14 1 -0.000053798 0.000064603 -0.000041009 15 1 0.000010034 0.000018337 0.000033991 16 1 -0.000076943 -0.000088158 0.000099163 17 6 -0.000027898 0.000023209 -0.000054989 18 1 -0.000004373 -0.000099604 0.000102677 19 1 -0.000051482 0.000022420 0.000020735 20 1 -0.000032913 -0.000020116 -0.000014636 21 6 -0.000083652 0.000037068 0.000021011 22 1 0.000026949 0.000018262 0.000028464 23 1 0.000035002 0.000009972 -0.000039754 24 1 0.000066589 -0.000010318 0.000045024 25 6 0.000026979 0.000001136 0.000012137 26 1 -0.000025290 0.000020113 0.000009933 27 1 -0.000007797 -0.000017353 -0.000008580 28 6 0.000026034 0.000037362 0.000011486 29 1 -0.000027249 0.000001535 -0.000003750 30 1 0.000032259 -0.000033370 0.000019924 31 6 0.000127896 0.000050757 -0.000130097 32 1 0.000012298 0.000084361 0.000035782 33 6 -0.000099237 -0.000044555 0.000032325 34 6 -0.000068891 -0.000273199 -0.000010117 35 1 0.000194941 0.000050287 0.000125347 36 1 -0.000143943 -0.000002950 0.000056267 37 1 0.000017370 0.000100902 -0.000190534 38 6 -0.000062990 -0.000073003 -0.000067060 39 1 -0.000018211 -0.000053629 0.000057684 40 7 0.000021228 -0.000134380 -0.000100629 41 1 -0.000030910 0.000095053 0.000019302 42 1 0.000021516 0.000154408 0.000071126 43 6 -0.000001179 -0.000056341 -0.000012413 44 1 0.000006193 0.000047774 0.000021571 45 1 0.000014436 0.000002557 -0.000007774 46 6 0.000043413 -0.000002378 -0.000026506 47 6 0.000049959 0.000006659 0.000012055 48 1 -0.000095318 0.000012105 0.000057325 49 1 0.000024213 0.000039560 -0.000030992 50 1 0.000001513 0.000003093 -0.000000541 51 6 0.000016956 -0.000022145 -0.000031465 52 1 0.000015247 -0.000025862 -0.000010075 53 6 -0.000050403 -0.000064214 -0.000071888 54 1 -0.000014633 -0.000063081 0.000032791 55 1 -0.000021652 0.000100172 0.000067508 56 17 0.000020205 -0.000005793 0.000010702 57 1 0.000000330 0.000028380 -0.000009934 58 1 -0.000033204 0.000021027 0.000109796 59 1 0.000014455 0.000083739 -0.000003526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273199 RMS 0.000067728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt462 Step number 1 out of a maximum of 20 Point Number: 462 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16177 NET REACTION COORDINATE UP TO THIS POINT = 72.40901 # OF POINTS ALONG THE PATH = 462 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869068 0.671432 0.601217 2 6 0 -2.874741 -0.602787 0.151340 3 6 0 -3.505276 -1.032612 -1.070283 4 6 0 -3.395337 -0.158139 -2.238279 5 6 0 -4.293936 1.086515 -1.881523 6 6 0 -3.870818 1.676723 -0.552193 7 1 0 -1.944699 -0.074672 -0.088875 8 1 0 -2.371857 0.201809 -2.370293 9 1 0 -3.754144 -0.628261 -3.155487 10 1 0 -4.171888 1.800210 -2.699702 11 1 0 -5.345364 0.785982 -1.876952 12 1 0 -2.871623 2.118563 -0.647053 13 6 0 -3.219625 1.296625 1.834167 14 1 0 -2.195169 1.620166 1.636626 15 1 0 -3.806640 2.178582 2.106965 16 1 0 -3.219102 0.622364 2.692466 17 6 0 -5.280432 0.203443 0.949963 18 1 0 -5.279818 -0.560910 1.730715 19 1 0 -5.837469 1.062311 1.333336 20 1 0 -5.838699 -0.186957 0.095912 21 6 0 -4.370784 -2.217419 -1.146269 22 1 0 -3.726296 -3.030341 -1.523387 23 1 0 -4.763047 -2.542384 -0.183474 24 1 0 -5.165726 -2.100413 -1.886676 25 6 0 -2.627011 -1.644921 1.250996 26 1 0 -3.374077 -1.563302 2.044955 27 1 0 -2.737478 -2.653776 0.843544 28 6 0 -1.220468 -1.519112 1.866912 29 1 0 -1.119102 -0.547566 2.358217 30 1 0 -1.146071 -2.275470 2.657972 31 6 0 0.752872 -0.691039 0.627439 32 1 0 0.576596 0.241954 1.166205 33 6 0 -0.087632 -1.708165 0.884415 34 6 0 0.029316 -3.082347 0.285590 35 1 0 -0.836609 -3.332603 -0.339161 36 1 0 0.917264 -3.200436 -0.333590 37 1 0 0.070189 -3.841063 1.074361 38 6 0 1.962051 -0.670389 -0.256656 39 1 0 1.862284 0.145427 -0.984435 40 7 0 -6.011187 4.097529 0.754172 41 1 0 -4.556285 2.489216 -0.268044 42 1 0 2.047429 -1.593142 -0.834874 43 6 0 3.251967 -0.431762 0.553701 44 1 0 3.128396 0.469042 1.163828 45 1 0 3.381151 -1.268858 1.251877 46 6 0 4.490755 -0.296861 -0.296632 47 6 0 4.899866 -1.528611 -1.054324 48 1 0 5.907688 -1.463324 -1.463451 49 1 0 4.868666 -2.403574 -0.396628 50 1 0 4.218072 -1.732438 -1.887682 51 6 0 5.151962 0.871208 -0.322455 52 1 0 4.782564 1.687151 0.295534 53 6 0 6.379127 1.186006 -1.099530 54 1 0 6.275852 2.128161 -1.639261 55 1 0 6.656308 0.407694 -1.806952 56 17 0 7.805385 1.417060 -0.005224 57 1 0 -6.917113 4.089555 0.296852 58 1 0 -6.194241 4.206191 1.746557 59 1 0 -5.547861 4.950369 0.456443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3860415 0.0726634 0.0676535 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8438044366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000076 0.000052 0.000012 Rot= 1.000000 -0.000208 -0.000057 -0.000043 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710502 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11122096D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73402926D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011790 -0.000030089 0.000198657 2 6 -0.000063473 0.000105110 -0.000052831 3 6 0.000058232 -0.000003833 0.000005998 4 6 -0.000024529 0.000001154 -0.000000838 5 6 -0.000031380 -0.000065514 -0.000092996 6 6 -0.000020580 0.000176638 -0.000103320 7 1 0.000015141 -0.000008661 -0.000000273 8 1 -0.000013111 0.000011988 0.000002725 9 1 0.000011609 0.000026018 0.000080131 10 1 -0.000006370 0.000012944 -0.000020592 11 1 0.000075446 0.000020554 0.000013734 12 1 -0.000098724 -0.000035368 -0.000008304 13 6 -0.000028078 -0.000246847 0.000011825 14 1 0.000025131 0.000017377 0.000000842 15 1 -0.000055438 0.000044688 -0.000025843 16 1 0.000043713 0.000091545 -0.000021963 17 6 -0.000067668 0.000049716 0.000011471 18 1 0.000032502 0.000000837 0.000008370 19 1 0.000043636 -0.000066139 -0.000035961 20 1 0.000010029 0.000019086 0.000037421 21 6 -0.000057507 -0.000031590 -0.000141753 22 1 -0.000024712 0.000085259 0.000047370 23 1 -0.000008757 -0.000007689 0.000041089 24 1 0.000085733 -0.000030793 0.000063516 25 6 -0.000036558 -0.000017738 -0.000010061 26 1 0.000004445 -0.000003594 -0.000003623 27 1 -0.000002964 -0.000010255 -0.000000564 28 6 0.000027830 0.000000957 -0.000037977 29 1 0.000003069 -0.000016936 -0.000011602 30 1 0.000012238 -0.000001912 -0.000002327 31 6 -0.000077366 -0.000085220 0.000053213 32 1 0.000005875 0.000005878 0.000009954 33 6 0.000041063 0.000066993 0.000011730 34 6 0.000031626 0.000244821 0.000060073 35 1 -0.000169415 -0.000046894 -0.000123790 36 1 0.000145860 -0.000029721 -0.000114275 37 1 0.000005926 -0.000139346 0.000167065 38 6 0.000033012 0.000028768 0.000037847 39 1 0.000004607 0.000028701 -0.000031978 40 7 0.000076770 0.000181030 0.000062776 41 1 0.000119205 -0.000106673 0.000015124 42 1 -0.000012801 -0.000065817 -0.000032594 43 6 -0.000007178 0.000063925 -0.000003735 44 1 0.000000659 -0.000041037 -0.000014786 45 1 -0.000003111 -0.000016052 0.000018273 46 6 -0.000029295 0.000021142 0.000008902 47 6 -0.000014131 -0.000001971 -0.000012763 48 1 0.000006311 0.000003047 -0.000023187 49 1 0.000012078 -0.000010067 0.000013855 50 1 0.000003497 -0.000001777 0.000007772 51 6 -0.000014331 0.000014155 0.000004735 52 1 -0.000001052 -0.000015738 -0.000004152 53 6 -0.000011990 0.000035336 -0.000004917 54 1 -0.000010918 -0.000021419 0.000015937 55 1 -0.000000922 -0.000028061 -0.000028412 56 17 0.000042634 0.000001105 0.000024133 57 1 0.000068531 0.000044340 -0.000005506 58 1 0.000017317 -0.000029643 -0.000126358 59 1 -0.000159576 -0.000186718 0.000062744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246847 RMS 0.000062645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt463 Step number 1 out of a maximum of 20 Point Number: 463 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13289 NET REACTION COORDINATE UP TO THIS POINT = 72.54191 # OF POINTS ALONG THE PATH = 463 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868797 0.670191 0.601389 2 6 0 -2.874265 -0.602769 0.151293 3 6 0 -3.503892 -1.032810 -1.070605 4 6 0 -3.393266 -0.158489 -2.238329 5 6 0 -4.291624 1.086213 -1.882530 6 6 0 -3.869229 1.676130 -0.552543 7 1 0 -1.943760 -0.075183 -0.088109 8 1 0 -2.369726 0.201323 -2.369844 9 1 0 -3.751746 -0.628662 -3.155238 10 1 0 -4.168723 1.800065 -2.700634 11 1 0 -5.342910 0.786216 -1.878352 12 1 0 -2.869858 2.116614 -0.647011 13 6 0 -3.219825 1.294992 1.834349 14 1 0 -2.194980 1.617969 1.637399 15 1 0 -3.806872 2.177641 2.105467 16 1 0 -3.219145 0.622224 2.693185 17 6 0 -5.280180 0.202453 0.949572 18 1 0 -5.278953 -0.561316 1.730641 19 1 0 -5.837027 1.061348 1.332469 20 1 0 -5.838316 -0.188467 0.095763 21 6 0 -4.369442 -2.217628 -1.147181 22 1 0 -3.724797 -3.030292 -1.524128 23 1 0 -4.762244 -2.542610 -0.184442 24 1 0 -5.163867 -2.100482 -1.887760 25 6 0 -2.627332 -1.645572 1.250631 26 1 0 -3.373769 -1.563361 2.045086 27 1 0 -2.739223 -2.654206 0.843110 28 6 0 -1.220475 -1.521247 1.866503 29 1 0 -1.119083 -0.550712 2.359646 30 1 0 -1.146133 -2.278972 2.656248 31 6 0 0.750714 -0.689078 0.627136 32 1 0 0.572825 0.243414 1.166206 33 6 0 -0.087405 -1.707941 0.884072 34 6 0 0.033740 -3.082265 0.286941 35 1 0 -0.843090 -3.345674 -0.318383 36 1 0 0.910130 -3.192256 -0.350722 37 1 0 0.100332 -3.838239 1.078030 38 6 0 1.959769 -0.666358 -0.257287 39 1 0 1.861705 0.153520 -0.980883 40 7 0 -6.006461 4.100853 0.757012 41 1 0 -4.553185 2.488823 -0.267962 42 1 0 2.042507 -1.586675 -0.840281 43 6 0 3.250581 -0.434922 0.553985 44 1 0 3.128784 0.462528 1.169171 45 1 0 3.378151 -1.276235 1.247486 46 6 0 4.489181 -0.297546 -0.296266 47 6 0 4.900906 -1.528961 -1.052999 48 1 0 5.901092 -1.454713 -1.479162 49 1 0 4.890696 -2.399788 -0.389012 50 1 0 4.208096 -1.746578 -1.873656 51 6 0 5.148169 0.871849 -0.321784 52 1 0 4.777215 1.686419 0.297016 53 6 0 6.374317 1.189945 -1.099280 54 1 0 6.269971 2.134605 -1.634421 55 1 0 6.650106 0.414644 -1.810841 56 17 0 7.803075 1.416152 -0.006720 57 1 0 -6.911927 4.095674 0.298837 58 1 0 -6.189703 4.207836 1.749151 59 1 0 -5.542371 4.953246 0.461033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3858715 0.0727145 0.0676938 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0163158812 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000156 0.000039 0.000093 Rot= 1.000000 -0.000102 -0.000030 -0.000019 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710320 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11068078D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73435209D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153508 0.000126651 -0.000308006 2 6 -0.000038707 -0.000192822 0.000140488 3 6 -0.000045172 -0.000061666 0.000033203 4 6 0.000055224 0.000060773 -0.000025853 5 6 0.000030618 0.000150447 0.000130377 6 6 -0.000022886 -0.000348443 0.000046601 7 1 -0.000007686 0.000044405 -0.000018256 8 1 0.000026826 0.000004713 -0.000011718 9 1 -0.000028050 -0.000049911 -0.000139236 10 1 -0.000014438 -0.000049345 0.000060964 11 1 -0.000109512 -0.000040429 -0.000025516 12 1 0.000151839 0.000072523 0.000030200 13 6 0.000095245 0.000277664 -0.000130125 14 1 -0.000040792 0.000053946 -0.000042667 15 1 0.000044399 -0.000024126 0.000052997 16 1 -0.000089164 -0.000171865 0.000188287 17 6 0.000039154 0.000020721 -0.000080654 18 1 -0.000044444 -0.000090201 0.000087584 19 1 -0.000058265 0.000040825 0.000024465 20 1 -0.000003796 0.000008395 -0.000005497 21 6 -0.000004453 0.000039549 0.000092786 22 1 0.000024168 0.000002524 0.000025907 23 1 0.000030464 0.000006200 -0.000059234 24 1 -0.000029634 -0.000009077 -0.000049093 25 6 0.000076576 -0.000014861 0.000025313 26 1 -0.000018021 0.000003950 -0.000014511 27 1 0.000016919 -0.000009255 0.000001509 28 6 -0.000043176 -0.000033188 0.000047804 29 1 -0.000014124 0.000032373 0.000015172 30 1 -0.000000612 -0.000013576 -0.000000308 31 6 0.000120178 0.000069580 -0.000102778 32 1 0.000001832 0.000017595 0.000001621 33 6 -0.000062993 -0.000088581 0.000006102 34 6 -0.000167965 -0.000391249 -0.000009328 35 1 0.000318759 0.000088460 0.000194327 36 1 -0.000113615 -0.000005395 0.000090208 37 1 -0.000045066 0.000277997 -0.000293826 38 6 -0.000012752 -0.000046674 -0.000060124 39 1 0.000006607 -0.000041700 0.000042300 40 7 -0.000061568 -0.000147248 -0.000201932 41 1 -0.000184444 0.000183970 0.000001905 42 1 0.000020992 0.000117876 0.000071973 43 6 -0.000030168 -0.000086912 -0.000002049 44 1 0.000006187 0.000035569 0.000009011 45 1 -0.000001394 0.000038398 -0.000018000 46 6 0.000038015 -0.000018155 -0.000036722 47 6 0.000041654 0.000026667 -0.000032501 48 1 -0.000061293 -0.000003720 0.000038445 49 1 0.000001985 0.000006756 -0.000012316 50 1 0.000012135 0.000017622 0.000016701 51 6 0.000018979 -0.000032498 -0.000012257 52 1 0.000004833 0.000020972 0.000010946 53 6 -0.000002116 -0.000029289 -0.000047463 54 1 0.000015849 -0.000045987 0.000010689 55 1 -0.000004865 0.000086626 0.000068611 56 17 -0.000065895 -0.000026855 -0.000024366 57 1 -0.000011039 -0.000055520 0.000043861 58 1 -0.000075640 0.000002496 0.000184341 59 1 0.000160798 0.000192305 -0.000030361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391249 RMS 0.000094497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt464 Step number 1 out of a maximum of 20 Point Number: 464 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15805 NET REACTION COORDINATE UP TO THIS POINT = 72.69995 # OF POINTS ALONG THE PATH = 464 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.867432 0.670100 0.601682 2 6 0 -2.874830 -0.604848 0.151435 3 6 0 -3.505546 -1.034575 -1.069825 4 6 0 -3.394650 -0.160528 -2.237970 5 6 0 -4.292047 1.085015 -1.881588 6 6 0 -3.868086 1.675352 -0.552413 7 1 0 -1.944255 -0.077641 -0.088821 8 1 0 -2.370903 0.198503 -2.370197 9 1 0 -3.754014 -0.630704 -3.154903 10 1 0 -4.169481 1.798347 -2.700043 11 1 0 -5.343765 0.785291 -1.876639 12 1 0 -2.868209 2.115282 -0.647622 13 6 0 -3.217277 1.294588 1.834403 14 1 0 -2.192488 1.616948 1.636468 15 1 0 -3.803216 2.177599 2.106662 16 1 0 -3.217480 0.620756 2.693043 17 6 0 -5.279286 0.203782 0.950794 18 1 0 -5.279114 -0.560302 1.731872 19 1 0 -5.835233 1.063393 1.334125 20 1 0 -5.838375 -0.186218 0.097086 21 6 0 -4.372351 -2.218498 -1.145155 22 1 0 -3.728513 -3.032528 -1.520618 23 1 0 -4.765296 -2.541723 -0.181986 24 1 0 -5.166723 -2.101542 -1.885961 25 6 0 -2.627448 -1.647365 1.250742 26 1 0 -3.374299 -1.565901 2.044919 27 1 0 -2.738217 -2.656077 0.842934 28 6 0 -1.220708 -1.521861 1.866412 29 1 0 -1.119388 -0.550903 2.358817 30 1 0 -1.145622 -2.279071 2.656550 31 6 0 0.751959 -0.691558 0.627516 32 1 0 0.575957 0.240469 1.167942 33 6 0 -0.088234 -1.709161 0.883270 34 6 0 0.028593 -3.082425 0.282406 35 1 0 -0.837796 -3.332023 -0.342148 36 1 0 0.916131 -3.199953 -0.337746 37 1 0 0.069992 -3.842305 1.070233 38 6 0 1.960659 -0.669589 -0.257146 39 1 0 1.861129 0.148038 -0.982938 40 7 0 -5.999890 4.103168 0.757207 41 1 0 -4.551731 2.489115 -0.268116 42 1 0 2.044794 -1.591124 -0.837559 43 6 0 3.251180 -0.433902 0.553105 44 1 0 3.127950 0.464583 1.166471 45 1 0 3.380924 -1.273379 1.248224 46 6 0 4.489242 -0.295599 -0.297599 47 6 0 4.900984 -1.526020 -1.055564 48 1 0 5.901911 -1.452124 -1.479451 49 1 0 4.888460 -2.397971 -0.393426 50 1 0 4.209496 -1.741075 -1.877941 51 6 0 5.147788 0.873887 -0.322378 52 1 0 4.776825 1.687913 0.297029 53 6 0 6.374067 1.192653 -1.098973 54 1 0 6.270045 2.137777 -1.633173 55 1 0 6.650438 0.418280 -1.810944 56 17 0 7.802029 1.417450 -0.005077 57 1 0 -6.906722 4.095813 0.301490 58 1 0 -6.180654 4.211387 1.749834 59 1 0 -5.537052 4.955756 0.458553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3856793 0.0727337 0.0677025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.0732629480 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000032 0.000012 -0.000091 Rot= 1.000000 -0.000124 -0.000038 -0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710574 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11035880D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73432964D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101025 0.000038916 -0.000037426 2 6 0.000073365 0.000071585 0.000118097 3 6 -0.000051848 0.000037202 -0.000111462 4 6 -0.000058453 -0.000035917 -0.000067740 5 6 -0.000090366 -0.000024578 0.000013370 6 6 -0.000010324 -0.000059331 0.000025519 7 1 0.000005440 -0.000014967 -0.000019321 8 1 0.000006150 -0.000003058 0.000008477 9 1 0.000016467 0.000043492 0.000045235 10 1 -0.000013060 -0.000002902 -0.000005524 11 1 0.000104321 0.000050438 0.000005057 12 1 -0.000032098 0.000007760 -0.000005500 13 6 -0.000006781 -0.000065194 0.000004615 14 1 0.000016701 0.000005356 0.000034641 15 1 -0.000007943 -0.000030535 -0.000020645 16 1 0.000035982 0.000084467 -0.000039921 17 6 -0.000060187 0.000059263 0.000014714 18 1 0.000011997 0.000015579 -0.000014803 19 1 0.000047266 -0.000077925 -0.000028166 20 1 0.000027910 0.000014418 0.000036914 21 6 -0.000005519 0.000013462 -0.000009393 22 1 0.000007885 0.000023107 0.000009593 23 1 -0.000014677 -0.000013199 0.000001475 24 1 0.000028021 -0.000018793 0.000000561 25 6 0.000004554 -0.000031783 0.000056297 26 1 -0.000003208 0.000005083 -0.000006882 27 1 0.000013373 0.000007539 0.000017989 28 6 0.000012363 -0.000001723 -0.000025927 29 1 -0.000014928 -0.000001067 -0.000002824 30 1 -0.000000464 -0.000022303 0.000005599 31 6 -0.000027815 -0.000064083 0.000036083 32 1 -0.000003000 0.000036174 0.000016808 33 6 0.000023808 -0.000007784 0.000002810 34 6 0.000052868 0.000113685 0.000011903 35 1 -0.000130825 -0.000028086 -0.000082782 36 1 0.000076706 0.000011702 -0.000037713 37 1 0.000005375 -0.000076665 0.000097775 38 6 0.000018818 -0.000008274 0.000008537 39 1 0.000003133 0.000020174 -0.000017630 40 7 -0.000027700 0.000050123 -0.000178247 41 1 0.000038250 -0.000051294 0.000000550 42 1 -0.000006128 -0.000026323 -0.000022023 43 6 -0.000033682 0.000003357 -0.000015855 44 1 -0.000012398 0.000033788 0.000028160 45 1 -0.000010778 -0.000039720 0.000035422 46 6 -0.000043399 -0.000048890 -0.000003609 47 6 -0.000047687 0.000038576 -0.000060975 48 1 0.000081194 0.000006907 -0.000037835 49 1 -0.000006575 -0.000094996 0.000066046 50 1 -0.000000822 -0.000008930 -0.000019220 51 6 0.000035744 0.000051675 0.000032083 52 1 -0.000023674 0.000045399 0.000032261 53 6 0.000059923 0.000050225 0.000018395 54 1 0.000028929 0.000012776 -0.000012864 55 1 0.000014255 -0.000038565 -0.000045302 56 17 -0.000033866 -0.000000872 -0.000025161 57 1 0.000112982 0.000016310 0.000072518 58 1 -0.000033768 0.000011177 0.000039144 59 1 -0.000050783 -0.000081957 0.000058099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178247 RMS 0.000044543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt465 Step number 1 out of a maximum of 20 Point Number: 465 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13836 NET REACTION COORDINATE UP TO THIS POINT = 72.83831 # OF POINTS ALONG THE PATH = 465 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868656 0.669795 0.601865 2 6 0 -2.874800 -0.603447 0.151207 3 6 0 -3.504968 -1.032964 -1.071135 4 6 0 -3.395236 -0.158153 -2.238613 5 6 0 -4.293394 1.086510 -1.880958 6 6 0 -3.869820 1.675634 -0.551318 7 1 0 -1.944193 -0.076170 -0.088601 8 1 0 -2.371790 0.201840 -2.370715 9 1 0 -3.754664 -0.627515 -3.155517 10 1 0 -4.171407 1.800661 -2.698774 11 1 0 -5.344562 0.786675 -1.875876 12 1 0 -2.870659 2.116908 -0.646266 13 6 0 -3.219052 1.294450 1.834670 14 1 0 -2.193988 1.617092 1.637736 15 1 0 -3.805815 2.177169 2.106100 16 1 0 -3.218094 0.621746 2.693528 17 6 0 -5.279979 0.202407 0.950602 18 1 0 -5.279252 -0.562365 1.730719 19 1 0 -5.835836 1.061088 1.334943 20 1 0 -5.838811 -0.187017 0.096729 21 6 0 -4.370325 -2.217924 -1.147439 22 1 0 -3.725355 -3.031044 -1.522988 23 1 0 -4.763688 -2.542241 -0.184687 24 1 0 -5.164426 -2.101590 -1.888590 25 6 0 -2.627553 -1.646818 1.250200 26 1 0 -3.375387 -1.566390 2.043577 27 1 0 -2.736576 -2.655462 0.841802 28 6 0 -1.221404 -1.520655 1.866986 29 1 0 -1.120614 -0.549289 2.358521 30 1 0 -1.147002 -2.277317 2.657782 31 6 0 0.753948 -0.693385 0.630570 32 1 0 0.579953 0.238982 1.171335 33 6 0 -0.088447 -1.709272 0.884919 34 6 0 0.024940 -3.081572 0.281378 35 1 0 -0.830852 -3.317900 -0.364609 36 1 0 0.925589 -3.207571 -0.318950 37 1 0 0.038895 -3.845258 1.067577 38 6 0 1.962173 -0.673289 -0.254999 39 1 0 1.860009 0.139669 -0.985894 40 7 0 -6.006156 4.098719 0.760248 41 1 0 -4.553856 2.488112 -0.266038 42 1 0 2.048265 -1.598073 -0.830214 43 6 0 3.252032 -0.429107 0.553389 44 1 0 3.126825 0.473425 1.160739 45 1 0 3.383394 -1.263707 1.254507 46 6 0 4.490176 -0.294062 -0.298032 47 6 0 4.900035 -1.526473 -1.054634 48 1 0 5.906620 -1.459918 -1.467279 49 1 0 4.872718 -2.400358 -0.394786 50 1 0 4.216189 -1.733553 -1.885531 51 6 0 5.150781 0.874513 -0.324858 52 1 0 4.780865 1.690821 0.292511 53 6 0 6.378573 1.188985 -1.101471 54 1 0 6.276633 2.131764 -1.640387 55 1 0 6.655214 0.410777 -1.809613 56 17 0 7.804443 1.417548 -0.006051 57 1 0 -6.913326 4.090730 0.306034 58 1 0 -6.186062 4.206316 1.753129 59 1 0 -5.545259 4.951919 0.461387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3858599 0.0726829 0.0676693 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9360035519 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000146 -0.000044 0.000007 Rot= 1.000000 -0.000094 -0.000017 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710216 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11058824D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73317277D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233028 -0.000059755 -0.000022567 2 6 -0.000111385 -0.000249341 -0.000141263 3 6 0.000008299 -0.000059023 0.000231083 4 6 0.000061555 0.000124671 0.000113102 5 6 0.000134753 0.000058846 0.000025695 6 6 0.000063056 -0.000023583 -0.000058135 7 1 0.000002331 0.000055574 0.000006432 8 1 -0.000005822 0.000009603 -0.000015100 9 1 -0.000025742 -0.000082938 -0.000142100 10 1 0.000008426 0.000002671 -0.000003278 11 1 -0.000193326 -0.000098743 -0.000035336 12 1 0.000071887 -0.000005650 0.000021198 13 6 0.000164035 0.000252989 -0.000107381 14 1 -0.000116972 0.000052977 -0.000078078 15 1 0.000047425 -0.000008646 0.000043879 16 1 -0.000122380 -0.000203741 0.000193927 17 6 0.000069860 -0.000065703 -0.000018250 18 1 0.000010096 -0.000076701 0.000081678 19 1 -0.000128487 0.000126119 0.000043003 20 1 -0.000055852 -0.000020520 -0.000071575 21 6 -0.000059108 0.000007137 0.000044971 22 1 0.000011237 0.000033953 0.000026339 23 1 0.000043928 0.000016144 -0.000042430 24 1 0.000016478 -0.000012967 -0.000020662 25 6 0.000030422 0.000038705 -0.000064394 26 1 0.000028533 0.000001901 -0.000010411 27 1 -0.000033234 0.000001118 -0.000023288 28 6 -0.000067489 -0.000022922 0.000037725 29 1 0.000025763 0.000036061 0.000029892 30 1 -0.000003573 0.000010686 -0.000001337 31 6 0.000101692 0.000155541 -0.000079412 32 1 -0.000006927 -0.000058415 -0.000014524 33 6 -0.000068568 -0.000014302 0.000009663 34 6 -0.000154680 -0.000441266 -0.000107411 35 1 0.000438780 0.000076571 0.000287280 36 1 -0.000313843 0.000011121 0.000136223 37 1 0.000019930 0.000255198 -0.000343076 38 6 -0.000030002 -0.000012084 -0.000008758 39 1 -0.000008745 -0.000017454 0.000043018 40 7 0.000057299 -0.000118274 0.000060192 41 1 -0.000159539 0.000175942 0.000006756 42 1 0.000017313 0.000053615 0.000034618 43 6 0.000066281 -0.000012717 0.000038313 44 1 0.000011812 -0.000070528 -0.000038179 45 1 0.000021991 0.000078969 -0.000083504 46 6 0.000083433 0.000071406 0.000000399 47 6 0.000074444 -0.000061487 0.000083930 48 1 -0.000150409 0.000010924 0.000083174 49 1 0.000023431 0.000146351 -0.000117896 50 1 0.000001333 0.000004612 0.000034560 51 6 -0.000028811 -0.000081341 -0.000037656 52 1 0.000030444 -0.000070975 -0.000040591 53 6 -0.000070141 -0.000092153 -0.000042336 54 1 -0.000028550 -0.000041600 0.000026917 55 1 -0.000027501 0.000102043 0.000089888 56 17 0.000044055 -0.000003891 -0.000002028 57 1 -0.000185818 -0.000044474 -0.000102975 58 1 0.000013589 0.000014726 0.000032070 59 1 0.000119964 0.000145020 0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441266 RMS 0.000103191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt466 Step number 1 out of a maximum of 20 Point Number: 466 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16262 NET REACTION COORDINATE UP TO THIS POINT = 73.00093 # OF POINTS ALONG THE PATH = 466 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869414 0.670215 0.602349 2 6 0 -2.874443 -0.602784 0.151419 3 6 0 -3.504108 -1.031716 -1.070995 4 6 0 -3.394195 -0.155929 -2.237975 5 6 0 -4.293786 1.087715 -1.880377 6 6 0 -3.871333 1.676763 -0.550284 7 1 0 -1.944418 -0.074117 -0.087794 8 1 0 -2.370909 0.204954 -2.369215 9 1 0 -3.752328 -0.625388 -3.155715 10 1 0 -4.171985 1.802303 -2.697821 11 1 0 -5.344908 0.786512 -1.876267 12 1 0 -2.872336 2.118894 -0.644497 13 6 0 -3.220567 1.294590 1.835842 14 1 0 -2.196160 1.618934 1.638854 15 1 0 -3.808269 2.176183 2.108874 16 1 0 -3.219600 0.619976 2.693749 17 6 0 -5.280561 0.201245 0.950502 18 1 0 -5.279339 -0.563730 1.730688 19 1 0 -5.837976 1.059377 1.334591 20 1 0 -5.838558 -0.188763 0.096196 21 6 0 -4.369001 -2.216916 -1.148506 22 1 0 -3.723812 -3.029111 -1.525636 23 1 0 -4.761664 -2.542658 -0.186079 24 1 0 -5.163472 -2.099912 -1.889264 25 6 0 -2.626796 -1.646218 1.249975 26 1 0 -3.373825 -1.565305 2.044026 27 1 0 -2.737288 -2.654672 0.841571 28 6 0 -1.220266 -1.520965 1.866043 29 1 0 -1.119061 -0.549982 2.358520 30 1 0 -1.145689 -2.278334 2.656151 31 6 0 0.753853 -0.691646 0.628676 32 1 0 0.578459 0.240382 1.169459 33 6 0 -0.087415 -1.708584 0.883391 34 6 0 0.028489 -3.081558 0.281675 35 1 0 -0.837397 -3.329621 -0.344343 36 1 0 0.916856 -3.199758 -0.337275 37 1 0 0.067705 -3.842037 1.069114 38 6 0 1.962651 -0.670189 -0.256034 39 1 0 1.862989 0.146891 -0.982538 40 7 0 -6.011582 4.095796 0.763637 41 1 0 -4.556658 2.488673 -0.264844 42 1 0 2.046868 -1.592190 -0.835788 43 6 0 3.253171 -0.433547 0.553827 44 1 0 3.129997 0.465742 1.166081 45 1 0 3.382865 -1.272165 1.250095 46 6 0 4.491170 -0.296429 -0.297330 47 6 0 4.902552 -1.527848 -1.054118 48 1 0 5.904255 -1.455413 -1.476656 49 1 0 4.888086 -2.399507 -0.391472 50 1 0 4.212067 -1.742595 -1.877375 51 6 0 5.150030 0.872951 -0.323667 52 1 0 4.779374 1.687935 0.294800 53 6 0 6.376188 1.190405 -1.101293 54 1 0 6.272202 2.134461 -1.637296 55 1 0 6.652294 0.414712 -1.812077 56 17 0 7.804238 1.417293 -0.008194 57 1 0 -6.917294 4.088002 0.305998 58 1 0 -6.195061 4.201629 1.756156 59 1 0 -5.549525 4.949921 0.468212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3860181 0.0726713 0.0676625 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8793156292 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000018 0.000015 0.000080 Rot= 1.000000 -0.000214 -0.000060 -0.000046 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710649 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11089820D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73406892D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012860 -0.000004378 0.000055929 2 6 -0.000028608 0.000010991 -0.000048096 3 6 0.000020564 0.000012018 0.000020636 4 6 0.000001511 0.000006711 -0.000011384 5 6 -0.000000074 -0.000031653 -0.000021852 6 6 -0.000003863 0.000048558 -0.000006545 7 1 -0.000006313 -0.000010399 0.000006743 8 1 -0.000030853 -0.000007039 0.000007130 9 1 0.000008290 0.000018422 0.000036172 10 1 -0.000004680 0.000009535 -0.000012925 11 1 0.000003314 -0.000002763 0.000000930 12 1 -0.000025222 -0.000007369 -0.000004058 13 6 0.000022867 -0.000047897 0.000023337 14 1 -0.000030416 0.000006786 -0.000008020 15 1 0.000003290 -0.000020745 -0.000012211 16 1 0.000006709 0.000038377 0.000011179 17 6 0.000004471 -0.000016249 0.000035119 18 1 0.000008722 0.000010765 -0.000011434 19 1 -0.000001311 0.000002643 -0.000006592 20 1 -0.000012665 -0.000002576 -0.000005261 21 6 -0.000041084 0.000026377 -0.000040343 22 1 0.000013386 0.000021898 0.000025691 23 1 -0.000003334 -0.000009852 0.000004642 24 1 0.000042049 -0.000013383 0.000018318 25 6 -0.000011470 0.000023175 -0.000006485 26 1 0.000004922 -0.000007921 -0.000000546 27 1 -0.000002097 -0.000006693 -0.000005424 28 6 0.000022764 0.000005389 0.000005267 29 1 0.000000687 -0.000022874 -0.000004330 30 1 0.000001961 0.000010178 -0.000004543 31 6 -0.000003600 0.000010277 -0.000003361 32 1 0.000005353 -0.000012332 -0.000006015 33 6 -0.000000034 -0.000006550 -0.000010676 34 6 0.000037375 0.000074171 0.000005723 35 1 -0.000079510 -0.000014520 -0.000058235 36 1 0.000032564 0.000006743 -0.000011703 37 1 0.000011624 -0.000061249 0.000064251 38 6 -0.000023892 0.000006215 -0.000004560 39 1 -0.000006254 -0.000011968 0.000009573 40 7 0.000040828 0.000068466 0.000020081 41 1 0.000026405 -0.000030621 -0.000023430 42 1 -0.000003672 0.000002714 -0.000000833 43 6 0.000007257 -0.000014034 -0.000003549 44 1 -0.000000218 0.000023715 0.000012058 45 1 0.000001971 -0.000011395 0.000002700 46 6 0.000000537 -0.000009928 0.000001773 47 6 -0.000005807 0.000023389 0.000003219 48 1 0.000029853 0.000014749 -0.000009159 49 1 -0.000005088 -0.000040148 0.000028353 50 1 -0.000022636 -0.000006670 -0.000031057 51 6 0.000010125 0.000017907 -0.000010570 52 1 0.000001932 0.000002909 0.000003063 53 6 0.000000838 -0.000030641 0.000017126 54 1 -0.000008257 0.000043936 -0.000015209 55 1 0.000002570 -0.000007172 0.000010743 56 17 0.000007159 -0.000005780 -0.000002990 57 1 0.000016363 0.000017006 -0.000011993 58 1 0.000003089 -0.000017773 -0.000049836 59 1 -0.000053249 -0.000071448 0.000033468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079510 RMS 0.000023104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt467 Step number 1 out of a maximum of 20 Point Number: 467 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13912 NET REACTION COORDINATE UP TO THIS POINT = 73.14005 # OF POINTS ALONG THE PATH = 467 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869214 0.669292 0.603422 2 6 0 -2.874541 -0.603356 0.151606 3 6 0 -3.504505 -1.032016 -1.070655 4 6 0 -3.394771 -0.156145 -2.237475 5 6 0 -4.293952 1.087518 -1.879339 6 6 0 -3.871088 1.676184 -0.549120 7 1 0 -1.944497 -0.074819 -0.087689 8 1 0 -2.371527 0.204525 -2.369002 9 1 0 -3.753385 -0.625329 -3.155012 10 1 0 -4.172200 1.802373 -2.696611 11 1 0 -5.345112 0.786539 -1.874992 12 1 0 -2.872021 2.117923 -0.643515 13 6 0 -3.220006 1.293050 1.837000 14 1 0 -2.195580 1.617008 1.639798 15 1 0 -3.807373 2.174825 2.110071 16 1 0 -3.218964 0.618561 2.694831 17 6 0 -5.280341 0.200390 0.951677 18 1 0 -5.279004 -0.564690 1.731651 19 1 0 -5.837534 1.058586 1.336009 20 1 0 -5.838656 -0.189358 0.097423 21 6 0 -4.369634 -2.217001 -1.148167 22 1 0 -3.724607 -3.029277 -1.525530 23 1 0 -4.762190 -2.542866 -0.185679 24 1 0 -5.164176 -2.099683 -1.888697 25 6 0 -2.626514 -1.647135 1.249724 26 1 0 -3.373229 -1.566693 2.044111 27 1 0 -2.737076 -2.655450 0.840955 28 6 0 -1.219739 -1.521988 1.865416 29 1 0 -1.118625 -0.551374 2.358465 30 1 0 -1.144734 -2.279705 2.655095 31 6 0 0.752835 -0.690814 0.627110 32 1 0 0.576635 0.241096 1.167758 33 6 0 -0.087135 -1.708657 0.882381 34 6 0 0.030430 -3.081727 0.281396 35 1 0 -0.837802 -3.333277 -0.340328 36 1 0 0.916376 -3.197623 -0.341491 37 1 0 0.075867 -3.841410 1.069566 38 6 0 1.961492 -0.668296 -0.257667 39 1 0 1.861776 0.149682 -0.983068 40 7 0 -6.009582 4.096502 0.764033 41 1 0 -4.555941 2.488257 -0.263699 42 1 0 2.045615 -1.589552 -0.838614 43 6 0 3.252151 -0.432871 0.552507 44 1 0 3.129338 0.465992 1.165604 45 1 0 3.381425 -1.272274 1.247966 46 6 0 4.490326 -0.295548 -0.298417 47 6 0 4.900964 -1.526401 -1.056672 48 1 0 5.903644 -1.454807 -1.477238 49 1 0 4.883749 -2.399302 -0.395570 50 1 0 4.211627 -1.738516 -1.881675 51 6 0 5.149950 0.873493 -0.323435 52 1 0 4.779785 1.688077 0.295897 53 6 0 6.376313 1.191021 -1.100729 54 1 0 6.272542 2.135449 -1.636380 55 1 0 6.652373 0.415448 -1.811687 56 17 0 7.804383 1.417192 -0.007450 57 1 0 -6.915471 4.089897 0.306702 58 1 0 -6.192364 4.202369 1.756582 59 1 0 -5.546923 4.950005 0.468336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3860298 0.0726802 0.0676695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9334257731 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000025 0.000017 -0.000030 Rot= 1.000000 -0.000152 -0.000052 -0.000024 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710656 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11081810D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73411473D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015706 0.000011795 -0.000046978 2 6 0.000000518 -0.000027217 0.000039566 3 6 -0.000011671 -0.000014131 0.000006422 4 6 0.000002794 0.000023294 0.000013790 5 6 0.000002454 0.000019565 0.000024572 6 6 0.000001106 -0.000054708 -0.000015270 7 1 -0.000000060 0.000008986 -0.000004920 8 1 0.000015698 0.000008191 -0.000001555 9 1 -0.000008538 -0.000016261 -0.000043721 10 1 -0.000009063 -0.000008765 0.000006672 11 1 -0.000013570 -0.000003307 -0.000005131 12 1 0.000025311 0.000010218 0.000003712 13 6 0.000012805 0.000039203 -0.000067376 14 1 0.000004267 0.000034919 -0.000008597 15 1 0.000006016 -0.000004962 0.000009860 16 1 -0.000017474 -0.000035282 0.000062948 17 6 -0.000015586 0.000038922 -0.000011358 18 1 0.000001827 -0.000021565 0.000027663 19 1 -0.000001429 -0.000015952 -0.000002103 20 1 0.000005319 0.000005599 0.000004957 21 6 -0.000012538 -0.000023600 0.000015905 22 1 -0.000006299 0.000039259 0.000029681 23 1 0.000010894 0.000001122 -0.000023999 24 1 0.000010980 -0.000016976 -0.000013720 25 6 0.000020937 -0.000023399 0.000004901 26 1 -0.000002918 0.000003395 -0.000004815 27 1 0.000004111 -0.000000004 0.000002404 28 6 -0.000024063 -0.000018928 -0.000004839 29 1 0.000001108 0.000026756 0.000008843 30 1 -0.000001948 -0.000016149 0.000004412 31 6 0.000015446 0.000011548 -0.000001655 32 1 -0.000004924 0.000007901 0.000007899 33 6 -0.000003362 -0.000007826 0.000004003 34 6 -0.000036988 -0.000053781 0.000003664 35 1 0.000042724 0.000007191 0.000021605 36 1 0.000006507 -0.000000033 -0.000010854 37 1 -0.000009467 0.000025195 -0.000032378 38 6 0.000022932 -0.000003378 0.000000245 39 1 0.000006177 0.000012124 -0.000008436 40 7 -0.000024581 -0.000035532 -0.000058574 41 1 -0.000046892 0.000038637 0.000023759 42 1 0.000004813 -0.000002411 0.000001373 43 6 -0.000001803 0.000011991 0.000001228 44 1 0.000000350 -0.000027022 -0.000013106 45 1 -0.000000211 0.000013889 -0.000006551 46 6 0.000009080 0.000013199 -0.000008806 47 6 -0.000000537 0.000001902 0.000004127 48 1 -0.000016095 -0.000000059 0.000009807 49 1 0.000006597 0.000014331 -0.000013575 50 1 0.000005138 0.000006524 0.000006068 51 6 -0.000009047 -0.000018650 0.000009895 52 1 0.000002575 -0.000011997 -0.000007503 53 6 -0.000000973 0.000017525 -0.000011887 54 1 0.000004355 -0.000036833 0.000014114 55 1 -0.000005707 0.000016492 0.000002875 56 17 -0.000012609 -0.000006628 -0.000001990 57 1 0.000008948 -0.000015783 0.000018323 58 1 -0.000021938 -0.000001985 0.000017797 59 1 0.000042798 0.000053453 0.000016608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067376 RMS 0.000019944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt468 Step number 1 out of a maximum of 20 Point Number: 468 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05956 NET REACTION COORDINATE UP TO THIS POINT = 73.19961 # OF POINTS ALONG THE PATH = 468 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869959 0.668919 0.604024 2 6 0 -2.874106 -0.603745 0.152800 3 6 0 -3.503956 -1.032224 -1.069922 4 6 0 -3.394811 -0.155873 -2.236602 5 6 0 -4.294687 1.087361 -1.878031 6 6 0 -3.871996 1.675574 -0.547851 7 1 0 -1.944611 -0.074403 -0.086576 8 1 0 -2.371593 0.205304 -2.367866 9 1 0 -3.753083 -0.624954 -3.154530 10 1 0 -4.173187 1.802486 -2.694950 11 1 0 -5.345677 0.786328 -1.873831 12 1 0 -2.872844 2.117634 -0.641788 13 6 0 -3.221272 1.292574 1.838103 14 1 0 -2.197228 1.618173 1.641400 15 1 0 -3.809556 2.173102 2.112899 16 1 0 -3.219789 0.616503 2.694876 17 6 0 -5.280824 0.199028 0.952022 18 1 0 -5.279319 -0.566469 1.731769 19 1 0 -5.838691 1.056590 1.336626 20 1 0 -5.838715 -0.190942 0.097643 21 6 0 -4.368285 -2.217856 -1.148260 22 1 0 -3.723130 -3.029235 -1.527186 23 1 0 -4.760130 -2.545182 -0.186075 24 1 0 -5.163451 -2.100147 -1.888299 25 6 0 -2.625570 -1.647502 1.250754 26 1 0 -3.371825 -1.566605 2.045577 27 1 0 -2.736884 -2.655723 0.842162 28 6 0 -1.218461 -1.522977 1.865801 29 1 0 -1.117258 -0.552721 2.359818 30 1 0 -1.143175 -2.281627 2.654615 31 6 0 0.751442 -0.688663 0.625124 32 1 0 0.573425 0.243359 1.165114 33 6 0 -0.086129 -1.708260 0.881965 34 6 0 0.034750 -3.081903 0.282915 35 1 0 -0.841169 -3.343626 -0.323897 36 1 0 0.911966 -3.191128 -0.353934 37 1 0 0.099977 -3.838833 1.072708 38 6 0 1.959789 -0.664236 -0.260321 39 1 0 1.860825 0.156823 -0.982416 40 7 0 -6.008067 4.095970 0.763934 41 1 0 -4.557061 2.487820 -0.262350 42 1 0 2.042547 -1.583425 -0.844931 43 6 0 3.251169 -0.433548 0.550231 44 1 0 3.129674 0.463056 1.166748 45 1 0 3.379508 -1.275717 1.242448 46 6 0 4.489135 -0.294775 -0.300696 47 6 0 4.898111 -1.523505 -1.063214 48 1 0 5.901270 -1.452083 -1.482670 49 1 0 4.878798 -2.398924 -0.405605 50 1 0 4.209039 -1.731102 -1.889635 51 6 0 5.149830 0.873670 -0.322442 52 1 0 4.780676 1.686744 0.299410 53 6 0 6.376050 1.192539 -1.099391 54 1 0 6.272406 2.138417 -1.632498 55 1 0 6.651392 0.418705 -1.812548 56 17 0 7.804630 1.415193 -0.006030 57 1 0 -6.913218 4.092362 0.305755 58 1 0 -6.192102 4.201380 1.756683 59 1 0 -5.542280 4.948692 0.470105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861151 0.0726888 0.0676811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9513393172 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000016 0.000086 -0.000063 Rot= 1.000000 -0.000190 -0.000065 -0.000039 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710481 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11022084D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73467371D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059744 -0.000145434 0.000274771 2 6 -0.000164616 0.000037252 -0.000246920 3 6 0.000060527 -0.000049567 0.000099219 4 6 0.000006657 0.000034498 0.000039332 5 6 0.000129128 -0.000035960 -0.000080374 6 6 0.000058525 0.000293677 -0.000072011 7 1 0.000040449 0.000007849 0.000017315 8 1 -0.000061521 0.000005766 -0.000005346 9 1 0.000019214 0.000013933 0.000072483 10 1 0.000007827 0.000039667 -0.000057023 11 1 -0.000092791 -0.000073600 -0.000002837 12 1 -0.000069826 -0.000023933 -0.000033910 13 6 -0.000006366 -0.000154892 0.000018581 14 1 -0.000017404 -0.000018481 -0.000016123 15 1 -0.000048800 0.000032240 -0.000037867 16 1 0.000052627 0.000068765 0.000026625 17 6 -0.000009523 -0.000072197 0.000057179 18 1 0.000034481 0.000039335 -0.000022832 19 1 -0.000015466 0.000022320 -0.000002620 20 1 -0.000010306 0.000009917 -0.000023628 21 6 -0.000071065 0.000044800 -0.000068157 22 1 0.000023406 0.000033035 0.000025766 23 1 -0.000009886 -0.000005563 0.000026172 24 1 0.000078461 -0.000019752 0.000057148 25 6 -0.000050391 0.000038599 -0.000000916 26 1 0.000013812 -0.000019294 -0.000011906 27 1 -0.000012038 -0.000032898 -0.000017627 28 6 0.000034477 0.000021696 -0.000003052 29 1 -0.000003505 -0.000047319 -0.000015920 30 1 0.000011398 0.000021274 -0.000007409 31 6 -0.000022871 -0.000033294 -0.000039382 32 1 0.000018397 -0.000035042 -0.000001885 33 6 0.000022437 0.000059292 -0.000006251 34 6 0.000050364 -0.000119365 -0.000072518 35 1 0.000155404 0.000040294 0.000095644 36 1 -0.000166655 -0.000018142 0.000134439 37 1 -0.000024897 0.000117323 -0.000146253 38 6 -0.000032718 -0.000007262 -0.000013140 39 1 -0.000001498 -0.000033964 0.000022555 40 7 0.000234582 0.000154681 0.000384267 41 1 0.000041544 -0.000088494 0.000006950 42 1 0.000010256 0.000051651 0.000049510 43 6 -0.000038626 -0.000032529 -0.000022025 44 1 0.000006672 0.000018317 0.000005548 45 1 0.000006868 -0.000002557 0.000007182 46 6 -0.000013041 -0.000004294 -0.000009782 47 6 -0.000003838 0.000005507 -0.000043888 48 1 -0.000015877 -0.000001774 0.000001969 49 1 0.000002092 -0.000006755 0.000011023 50 1 0.000020468 0.000002152 0.000018838 51 6 0.000012655 0.000011345 0.000007134 52 1 -0.000005241 0.000001841 0.000015456 53 6 -0.000003992 0.000014284 -0.000015168 54 1 0.000019334 -0.000032168 0.000009950 55 1 -0.000000941 0.000023232 0.000015590 56 17 -0.000021924 -0.000010610 -0.000016754 57 1 -0.000196396 0.000015107 -0.000145300 58 1 0.000055260 -0.000048949 -0.000281759 59 1 -0.000095046 -0.000105561 0.000039942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384267 RMS 0.000075993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt469 Step number 1 out of a maximum of 20 Point Number: 469 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12062 NET REACTION COORDINATE UP TO THIS POINT = 73.32023 # OF POINTS ALONG THE PATH = 469 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.868869 0.668724 0.604475 2 6 0 -2.874433 -0.603874 0.151426 3 6 0 -3.504703 -1.031749 -1.070812 4 6 0 -3.395299 -0.154795 -2.236928 5 6 0 -4.294640 1.088534 -1.877810 6 6 0 -3.871412 1.676563 -0.547367 7 1 0 -1.944517 -0.074916 -0.087692 8 1 0 -2.372088 0.206250 -2.368312 9 1 0 -3.753858 -0.623415 -3.155033 10 1 0 -4.173292 1.803817 -2.694739 11 1 0 -5.345851 0.787272 -1.873422 12 1 0 -2.872372 2.118428 -0.641793 13 6 0 -3.219338 1.291880 1.838170 14 1 0 -2.195143 1.616670 1.640739 15 1 0 -3.806965 2.173113 2.112573 16 1 0 -3.217782 0.616272 2.695361 17 6 0 -5.279885 0.199611 0.953027 18 1 0 -5.278157 -0.565515 1.733023 19 1 0 -5.837318 1.057628 1.337580 20 1 0 -5.838229 -0.190251 0.098786 21 6 0 -4.369473 -2.217049 -1.148869 22 1 0 -3.724203 -3.028997 -1.526223 23 1 0 -4.761889 -2.543145 -0.186494 24 1 0 -5.164014 -2.099868 -1.889472 25 6 0 -2.626079 -1.648509 1.248614 26 1 0 -3.372991 -1.568945 2.042936 27 1 0 -2.736156 -2.656510 0.838940 28 6 0 -1.219530 -1.523181 1.864594 29 1 0 -1.118349 -0.552210 2.357172 30 1 0 -1.144696 -2.280619 2.654616 31 6 0 0.753292 -0.692711 0.626109 32 1 0 0.576950 0.239418 1.166285 33 6 0 -0.086752 -1.710398 0.881809 34 6 0 0.030603 -3.083719 0.281154 35 1 0 -0.834684 -3.333147 -0.345152 36 1 0 0.919284 -3.201344 -0.337345 37 1 0 0.070357 -3.843665 1.069031 38 6 0 1.962065 -0.670650 -0.258578 39 1 0 1.861324 0.145217 -0.986326 40 7 0 -6.010293 4.095381 0.769399 41 1 0 -4.556369 2.488330 -0.260637 42 1 0 2.047884 -1.593391 -0.836984 43 6 0 3.252001 -0.431055 0.551241 44 1 0 3.127578 0.468672 1.162443 45 1 0 3.382863 -1.268653 1.248464 46 6 0 4.489825 -0.293639 -0.299758 47 6 0 4.898735 -1.523334 -1.060735 48 1 0 5.906788 -1.457259 -1.469118 49 1 0 4.866884 -2.400187 -0.405667 50 1 0 4.217205 -1.724308 -1.895107 51 6 0 5.150467 0.874647 -0.323467 52 1 0 4.781313 1.688819 0.296749 53 6 0 6.376651 1.191542 -1.101022 54 1 0 6.272750 2.135337 -1.637454 55 1 0 6.652546 0.415478 -1.811425 56 17 0 7.804743 1.418619 -0.007926 57 1 0 -6.916563 4.087726 0.312661 58 1 0 -6.192618 4.200286 1.762133 59 1 0 -5.548854 4.949964 0.474170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3859222 0.0726778 0.0676655 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8931224101 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 -0.000100 0.000046 Rot= 1.000000 -0.000171 -0.000047 -0.000019 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710581 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11161094D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73366958D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046174 0.000089509 -0.000049200 2 6 0.000043346 0.000037779 0.000099789 3 6 -0.000019930 0.000020247 -0.000089491 4 6 -0.000030211 -0.000029310 -0.000109013 5 6 -0.000072872 -0.000004521 0.000027263 6 6 -0.000026501 -0.000098303 0.000032389 7 1 -0.000020323 -0.000030148 -0.000008632 8 1 -0.000027632 -0.000020522 0.000011215 9 1 0.000025891 0.000050740 0.000078461 10 1 -0.000005004 0.000000394 -0.000004156 11 1 0.000063310 0.000025849 0.000009678 12 1 -0.000001873 0.000016159 -0.000005464 13 6 0.000035254 -0.000060631 0.000037249 14 1 -0.000033273 -0.000004944 0.000011964 15 1 0.000002562 -0.000030788 -0.000019095 16 1 0.000021974 0.000066009 -0.000012562 17 6 -0.000028379 0.000013270 -0.000006062 18 1 -0.000008075 -0.000007862 -0.000002144 19 1 0.000034780 -0.000037248 -0.000020959 20 1 0.000011522 0.000011764 0.000035039 21 6 -0.000018130 0.000084556 -0.000032693 22 1 0.000033534 -0.000002047 0.000008894 23 1 -0.000021828 -0.000023068 0.000021819 24 1 0.000030318 -0.000008611 0.000007968 25 6 -0.000012269 0.000023341 0.000047142 26 1 0.000003975 -0.000010474 -0.000009454 27 1 0.000010341 -0.000001724 0.000008775 28 6 0.000034267 0.000015116 0.000018489 29 1 -0.000015425 -0.000047326 -0.000009487 30 1 0.000000206 0.000011348 -0.000012119 31 6 0.000004843 -0.000027349 -0.000018019 32 1 0.000005435 0.000030422 0.000006543 33 6 -0.000013346 -0.000031097 -0.000004176 34 6 0.000020687 0.000089611 -0.000010129 35 1 -0.000090183 -0.000004384 -0.000045716 36 1 0.000067667 -0.000006087 -0.000038828 37 1 0.000007594 -0.000064396 0.000085879 38 6 -0.000019746 -0.000003626 -0.000007914 39 1 -0.000007924 -0.000012137 0.000018243 40 7 0.000011286 0.000096682 -0.000113697 41 1 0.000020755 -0.000035875 -0.000044450 42 1 -0.000004895 0.000017620 0.000001710 43 6 -0.000029522 -0.000039306 -0.000019625 44 1 -0.000009461 0.000074085 0.000037065 45 1 -0.000008644 -0.000045562 0.000023965 46 6 -0.000034212 -0.000057468 0.000007277 47 6 -0.000033779 -0.000018487 -0.000088040 48 1 0.000018373 0.000001221 -0.000033570 49 1 0.000002878 -0.000031682 0.000026250 50 1 0.000038234 -0.000009284 0.000045756 51 6 0.000051784 0.000037636 -0.000002319 52 1 -0.000019956 0.000066886 0.000043207 53 6 0.000055484 -0.000011215 0.000024447 54 1 0.000013459 0.000068785 -0.000027860 55 1 0.000012252 -0.000024401 -0.000015442 56 17 -0.000018663 -0.000005145 -0.000021684 57 1 0.000082962 0.000014738 0.000035276 58 1 -0.000022748 -0.000009881 0.000026419 59 1 -0.000063996 -0.000108862 0.000043826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113697 RMS 0.000039253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt470 Step number 1 out of a maximum of 20 Point Number: 470 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14841 NET REACTION COORDINATE UP TO THIS POINT = 73.46864 # OF POINTS ALONG THE PATH = 470 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870387 0.668488 0.604952 2 6 0 -2.874723 -0.603414 0.152512 3 6 0 -3.503919 -1.031443 -1.070611 4 6 0 -3.394606 -0.154633 -2.236760 5 6 0 -4.295295 1.087825 -1.877198 6 6 0 -3.872923 1.675721 -0.546723 7 1 0 -1.945115 -0.074155 -0.086420 8 1 0 -2.371679 0.207169 -2.367772 9 1 0 -3.752728 -0.623269 -3.154734 10 1 0 -4.174325 1.803536 -2.693848 11 1 0 -5.346073 0.785892 -1.872861 12 1 0 -2.874128 2.118599 -0.640536 13 6 0 -3.221692 1.291581 1.839199 14 1 0 -2.197443 1.616092 1.642205 15 1 0 -3.809352 2.172969 2.112867 16 1 0 -3.220733 0.616294 2.696564 17 6 0 -5.281215 0.198388 0.952806 18 1 0 -5.280011 -0.568317 1.731285 19 1 0 -5.838297 1.055875 1.338680 20 1 0 -5.839624 -0.189804 0.097988 21 6 0 -4.368639 -2.216698 -1.149278 22 1 0 -3.722925 -3.028766 -1.526060 23 1 0 -4.761919 -2.542876 -0.187111 24 1 0 -5.162592 -2.099512 -1.890550 25 6 0 -2.625833 -1.647961 1.249664 26 1 0 -3.372631 -1.569042 2.044166 27 1 0 -2.735098 -2.656066 0.839984 28 6 0 -1.218925 -1.521818 1.864806 29 1 0 -1.118079 -0.551142 2.357629 30 1 0 -1.142989 -2.279331 2.654498 31 6 0 0.754781 -0.691513 0.627512 32 1 0 0.580778 0.239627 1.170233 33 6 0 -0.087087 -1.708300 0.880873 34 6 0 0.026440 -3.079817 0.275388 35 1 0 -0.832944 -3.318471 -0.364482 36 1 0 0.922996 -3.202495 -0.331606 37 1 0 0.048707 -3.843986 1.060859 38 6 0 1.962612 -0.669354 -0.258334 39 1 0 1.860906 0.146546 -0.985741 40 7 0 -6.013587 4.091348 0.773240 41 1 0 -4.558423 2.487313 -0.261270 42 1 0 2.047258 -1.591954 -0.837114 43 6 0 3.253480 -0.429917 0.550317 44 1 0 3.129734 0.470548 1.161025 45 1 0 3.384184 -1.267246 1.248123 46 6 0 4.491513 -0.293243 -0.301062 47 6 0 4.903045 -1.525393 -1.056783 48 1 0 5.903413 -1.451895 -1.482620 49 1 0 4.892185 -2.395781 -0.392062 50 1 0 4.210456 -1.743352 -1.877438 51 6 0 5.150958 0.875978 -0.327366 52 1 0 4.780239 1.691487 0.290588 53 6 0 6.378498 1.192526 -1.103314 54 1 0 6.276408 2.137380 -1.638866 55 1 0 6.654676 0.416678 -1.813994 56 17 0 7.805427 1.416745 -0.008076 57 1 0 -6.919586 4.082073 0.316320 58 1 0 -6.196549 4.194723 1.766134 59 1 0 -5.553963 4.947046 0.478696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3863050 0.0726449 0.0676487 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8747755147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000068 0.000031 0.000023 Rot= 1.000000 -0.000129 -0.000041 -0.000036 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710472 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11010113D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73418963D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013281 -0.000201769 0.000166083 2 6 -0.000091047 -0.000029721 -0.000179969 3 6 -0.000069398 -0.000026152 0.000099523 4 6 -0.000003539 0.000070737 0.000113124 5 6 0.000129594 -0.000014579 -0.000101361 6 6 0.000111370 0.000215775 -0.000063054 7 1 0.000065572 0.000060240 0.000013647 8 1 -0.000009376 0.000024693 -0.000004414 9 1 -0.000013200 -0.000023668 -0.000052406 10 1 -0.000017841 -0.000014557 0.000003469 11 1 -0.000066067 -0.000045948 -0.000028461 12 1 -0.000059786 -0.000042099 -0.000019467 13 6 -0.000015206 -0.000006853 -0.000052999 14 1 0.000037785 0.000031269 0.000020547 15 1 -0.000008897 -0.000005198 -0.000001863 16 1 0.000010137 0.000020037 -0.000007207 17 6 -0.000014762 -0.000007917 0.000003118 18 1 0.000054151 0.000035049 0.000013330 19 1 -0.000044798 0.000005567 0.000023085 20 1 -0.000015140 -0.000009771 -0.000040042 21 6 -0.000005716 -0.000057429 0.000034186 22 1 -0.000032600 0.000059396 0.000038631 23 1 0.000022977 0.000008147 -0.000059908 24 1 0.000044830 -0.000022377 0.000021147 25 6 0.000010546 -0.000016166 0.000010045 26 1 0.000018147 0.000012854 -0.000013536 27 1 -0.000018807 0.000000498 -0.000003757 28 6 -0.000059654 -0.000021153 -0.000061799 29 1 0.000014649 0.000073796 0.000022963 30 1 0.000004157 -0.000056451 0.000027103 31 6 -0.000017216 -0.000018217 0.000037454 32 1 -0.000016695 -0.000011776 0.000004612 33 6 0.000022126 0.000055597 0.000016784 34 6 -0.000036956 -0.000324596 -0.000049958 35 1 0.000300602 0.000048108 0.000217160 36 1 -0.000252597 0.000022610 0.000135348 37 1 -0.000001755 0.000229217 -0.000311124 38 6 0.000051264 -0.000049151 0.000021461 39 1 0.000015351 0.000045914 -0.000033767 40 7 0.000034531 0.000017306 0.000025793 41 1 -0.000023886 -0.000002562 0.000077512 42 1 0.000020413 0.000018806 0.000006143 43 6 -0.000003565 0.000028238 0.000011060 44 1 0.000002683 -0.000076848 -0.000034749 45 1 0.000001473 0.000046073 -0.000031040 46 6 0.000041160 0.000050278 -0.000018849 47 6 0.000048869 -0.000003921 0.000077562 48 1 -0.000056157 -0.000001359 0.000037520 49 1 0.000010935 0.000049252 -0.000051496 50 1 -0.000014743 0.000019639 -0.000017873 51 6 -0.000047076 -0.000032481 0.000034498 52 1 0.000009265 -0.000075605 -0.000034718 53 6 -0.000034337 0.000054372 -0.000063590 54 1 0.000013284 -0.000146418 0.000063390 55 1 -0.000013088 0.000058359 0.000006984 56 17 -0.000011175 0.000002276 -0.000009323 57 1 -0.000034193 0.000010675 -0.000026529 58 1 0.000027109 0.000018008 -0.000081369 59 1 -0.000026990 -0.000048047 0.000071344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324596 RMS 0.000072091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000677787 Current lowest Hessian eigenvalue = 0.0000030070 Pt471 Step number 1 out of a maximum of 20 Point Number: 471 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14918 NET REACTION COORDINATE UP TO THIS POINT = 73.61782 # OF POINTS ALONG THE PATH = 471 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870407 0.668172 0.605368 2 6 0 -2.874156 -0.602323 0.151801 3 6 0 -3.503354 -1.030361 -1.070858 4 6 0 -3.394275 -0.152685 -2.236381 5 6 0 -4.295023 1.089398 -1.877211 6 6 0 -3.873466 1.677117 -0.545945 7 1 0 -1.944643 -0.072123 -0.086280 8 1 0 -2.371450 0.209459 -2.367057 9 1 0 -3.751891 -0.621144 -3.154735 10 1 0 -4.173955 1.805346 -2.693591 11 1 0 -5.345915 0.786852 -1.873764 12 1 0 -2.875110 2.120360 -0.639639 13 6 0 -3.222143 1.291280 1.839630 14 1 0 -2.197923 1.616780 1.643121 15 1 0 -3.810748 2.172102 2.113432 16 1 0 -3.220041 0.616018 2.696761 17 6 0 -5.280997 0.197085 0.952754 18 1 0 -5.278466 -0.568575 1.732103 19 1 0 -5.839543 1.054113 1.337862 20 1 0 -5.838526 -0.192727 0.097943 21 6 0 -4.366943 -2.216363 -1.149848 22 1 0 -3.721048 -3.027416 -1.528137 23 1 0 -4.759116 -2.543842 -0.187822 24 1 0 -5.161637 -2.099040 -1.890198 25 6 0 -2.625271 -1.647170 1.248767 26 1 0 -3.371353 -1.567357 2.043792 27 1 0 -2.736300 -2.655134 0.839247 28 6 0 -1.218163 -1.522525 1.863754 29 1 0 -1.116940 -0.552328 2.357827 30 1 0 -1.142641 -2.281194 2.652581 31 6 0 0.754440 -0.689911 0.626261 32 1 0 0.578602 0.241160 1.168497 33 6 0 -0.085860 -1.707854 0.880035 34 6 0 0.031456 -3.080167 0.277256 35 1 0 -0.840783 -3.334026 -0.337464 36 1 0 0.912763 -3.192972 -0.352657 37 1 0 0.085273 -3.840119 1.064384 38 6 0 1.963015 -0.666395 -0.258714 39 1 0 1.864734 0.154498 -0.981109 40 7 0 -6.016899 4.091230 0.774553 41 1 0 -4.559800 2.487364 -0.258836 42 1 0 2.045428 -1.585648 -0.842951 43 6 0 3.254387 -0.436184 0.551772 44 1 0 3.133023 0.460214 1.168574 45 1 0 3.383007 -1.278500 1.243716 46 6 0 4.492040 -0.296595 -0.299552 47 6 0 4.905015 -1.526831 -1.057060 48 1 0 5.901221 -1.447661 -1.491486 49 1 0 4.905307 -2.396372 -0.391157 50 1 0 4.206632 -1.750088 -1.871590 51 6 0 5.149171 0.873721 -0.324745 52 1 0 4.777603 1.687044 0.295215 53 6 0 6.374335 1.194337 -1.102527 54 1 0 6.269459 2.140408 -1.634641 55 1 0 6.649788 0.421590 -1.816669 56 17 0 7.803772 1.417238 -0.010440 57 1 0 -6.921772 4.084570 0.314893 58 1 0 -6.202112 4.193952 1.766810 59 1 0 -5.554817 4.946275 0.482456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862863 0.0726579 0.0676579 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9052123085 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000067 0.000011 0.000084 Rot= 1.000000 -0.000127 -0.000037 -0.000028 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710524 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11059504D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73405432D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014061 0.000189214 -0.000241075 2 6 0.000103481 -0.000045128 0.000231801 3 6 0.000019387 0.000033180 -0.000061012 4 6 -0.000009082 -0.000020057 -0.000082838 5 6 -0.000156626 0.000021407 0.000123687 6 6 -0.000112016 -0.000292012 0.000056839 7 1 -0.000059135 -0.000039144 -0.000031273 8 1 0.000029074 -0.000013317 0.000004979 9 1 -0.000002226 0.000005555 -0.000024866 10 1 0.000000254 0.000002701 -0.000003917 11 1 0.000081123 0.000050581 0.000013112 12 1 0.000067436 0.000045239 0.000031087 13 6 0.000110678 0.000148933 -0.000041185 14 1 -0.000086913 0.000020895 -0.000028107 15 1 0.000040099 -0.000049258 0.000020136 16 1 -0.000055377 -0.000070594 0.000100758 17 6 -0.000018446 0.000064251 -0.000019424 18 1 -0.000028868 -0.000056784 0.000030530 19 1 0.000022307 -0.000031272 -0.000024603 20 1 0.000019046 0.000016859 0.000044862 21 6 -0.000034833 0.000029984 -0.000023970 22 1 0.000024252 0.000017722 0.000007196 23 1 -0.000007862 -0.000003445 0.000010417 24 1 0.000006405 -0.000020328 -0.000025224 25 6 0.000033174 -0.000027052 0.000012897 26 1 -0.000007698 -0.000003335 -0.000003616 27 1 0.000018260 0.000013845 0.000013410 28 6 0.000018660 -0.000008670 0.000032209 29 1 -0.000008438 -0.000029271 -0.000004789 30 1 -0.000005078 0.000023845 -0.000020622 31 6 0.000020103 0.000027453 -0.000021867 32 1 0.000004363 0.000003854 -0.000002552 33 6 -0.000012509 -0.000041821 -0.000001452 34 6 0.000011192 0.000069581 -0.000012869 35 1 -0.000053932 -0.000019481 -0.000069669 36 1 0.000039458 -0.000000187 -0.000012226 37 1 0.000005809 -0.000055548 0.000077290 38 6 -0.000026075 0.000053892 -0.000012969 39 1 -0.000008235 -0.000032611 0.000025890 40 7 -0.000093718 -0.000056692 -0.000260250 41 1 -0.000017986 0.000047877 -0.000050287 42 1 -0.000016489 -0.000030020 -0.000014916 43 6 0.000009239 -0.000024982 0.000008978 44 1 -0.000005313 0.000032769 0.000017466 45 1 -0.000004651 -0.000010967 0.000008092 46 6 -0.000034448 -0.000054624 0.000013707 47 6 -0.000003780 -0.000071200 -0.000091020 48 1 -0.000058219 -0.000009253 0.000032336 49 1 -0.000017446 0.000033086 -0.000046079 50 1 0.000083985 0.000008064 0.000063600 51 6 0.000032674 0.000028524 -0.000026739 52 1 -0.000009081 0.000059730 0.000030946 53 6 0.000013561 -0.000019167 0.000029438 54 1 -0.000007339 0.000081847 -0.000037011 55 1 0.000010324 -0.000038063 -0.000008830 56 17 0.000018144 -0.000002872 0.000011826 57 1 0.000121747 -0.000010289 0.000089561 58 1 -0.000063713 0.000002912 0.000158174 59 1 0.000047240 0.000053644 0.000004031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292012 RMS 0.000061395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt472 Step number 1 out of a maximum of 20 Point Number: 472 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15522 NET REACTION COORDINATE UP TO THIS POINT = 73.77303 # OF POINTS ALONG THE PATH = 472 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870802 0.667649 0.606472 2 6 0 -2.873607 -0.603108 0.153045 3 6 0 -3.502578 -1.030028 -1.070512 4 6 0 -3.394028 -0.151643 -2.235708 5 6 0 -4.295762 1.089687 -1.875273 6 6 0 -3.874115 1.676325 -0.543960 7 1 0 -1.944543 -0.072628 -0.085298 8 1 0 -2.371338 0.211094 -2.366212 9 1 0 -3.751459 -0.619778 -3.154318 10 1 0 -4.174966 1.806484 -2.691056 11 1 0 -5.346360 0.786928 -1.871723 12 1 0 -2.875627 2.120043 -0.637070 13 6 0 -3.222896 1.289932 1.841627 14 1 0 -2.199422 1.616734 1.645084 15 1 0 -3.812254 2.169526 2.117338 16 1 0 -3.220731 0.612765 2.697597 17 6 0 -5.281171 0.195424 0.953606 18 1 0 -5.278840 -0.571410 1.732050 19 1 0 -5.840031 1.051860 1.339345 20 1 0 -5.838568 -0.193648 0.098496 21 6 0 -4.365886 -2.216150 -1.151111 22 1 0 -3.719432 -3.026128 -1.531216 23 1 0 -4.757769 -2.545452 -0.189486 24 1 0 -5.160800 -2.098085 -1.891220 25 6 0 -2.624398 -1.648374 1.249389 26 1 0 -3.370627 -1.569399 2.044372 27 1 0 -2.734901 -2.656109 0.839281 28 6 0 -1.217277 -1.523466 1.864382 29 1 0 -1.116461 -0.553478 2.358684 30 1 0 -1.141482 -2.282084 2.653032 31 6 0 0.752291 -0.688502 0.623760 32 1 0 0.574481 0.243198 1.164263 33 6 0 -0.085141 -1.708203 0.880364 34 6 0 0.035764 -3.081726 0.280988 35 1 0 -0.838328 -3.342023 -0.328738 36 1 0 0.914645 -3.192014 -0.352892 37 1 0 0.097505 -3.839066 1.070540 38 6 0 1.960565 -0.663891 -0.261466 39 1 0 1.861355 0.156809 -0.983735 40 7 0 -6.016398 4.089825 0.773397 41 1 0 -4.560363 2.487015 -0.257483 42 1 0 2.043594 -1.583219 -0.845717 43 6 0 3.251899 -0.432802 0.549027 44 1 0 3.130476 0.464053 1.165311 45 1 0 3.380456 -1.274803 1.241435 46 6 0 4.489733 -0.294089 -0.302112 47 6 0 4.898694 -1.523042 -1.064485 48 1 0 5.902235 -1.452199 -1.482740 49 1 0 4.878148 -2.398408 -0.406996 50 1 0 4.210703 -1.730310 -1.891593 51 6 0 5.150505 0.874403 -0.324134 52 1 0 4.781726 1.687647 0.297916 53 6 0 6.376485 1.193053 -1.101588 54 1 0 6.272852 2.138892 -1.634911 55 1 0 6.651456 0.418942 -1.814594 56 17 0 7.805645 1.415784 -0.008919 57 1 0 -6.921046 4.085484 0.313536 58 1 0 -6.202075 4.192508 1.765900 59 1 0 -5.552085 4.944205 0.482256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3863780 0.0726572 0.0676639 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9053431662 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000044 0.000040 -0.000085 Rot= 1.000000 -0.000174 -0.000060 -0.000036 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710598 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11077609D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73474886D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010734 -0.000153376 0.000181864 2 6 -0.000135490 0.000055855 -0.000171230 3 6 -0.000004670 -0.000027368 0.000048556 4 6 -0.000003528 0.000035854 0.000085832 5 6 0.000124240 -0.000007541 -0.000103024 6 6 0.000087906 0.000183836 -0.000051687 7 1 0.000060213 0.000036907 0.000030585 8 1 -0.000020511 0.000015873 0.000002692 9 1 -0.000002236 -0.000000450 0.000000671 10 1 -0.000028243 -0.000036040 0.000025169 11 1 -0.000036462 -0.000026308 -0.000012146 12 1 -0.000061968 -0.000034875 -0.000026667 13 6 -0.000139429 -0.000137377 -0.000007130 14 1 0.000111979 0.000039164 0.000006652 15 1 -0.000011565 0.000009397 -0.000018487 16 1 0.000045422 0.000080206 -0.000020832 17 6 0.000000055 -0.000019879 0.000025671 18 1 0.000029137 0.000060869 -0.000026092 19 1 -0.000009838 -0.000000461 0.000017723 20 1 -0.000004289 -0.000003370 -0.000025725 21 6 -0.000003298 -0.000064990 0.000008616 22 1 -0.000045342 0.000061299 0.000062263 23 1 0.000023433 0.000001141 -0.000050312 24 1 0.000038274 -0.000012917 0.000014539 25 6 -0.000000941 -0.000007144 -0.000012226 26 1 -0.000002801 0.000002293 -0.000002071 27 1 -0.000001582 -0.000013718 -0.000008944 28 6 -0.000024603 -0.000019464 -0.000046559 29 1 0.000007766 0.000053003 0.000005800 30 1 0.000003105 -0.000046639 0.000025814 31 6 -0.000027831 -0.000041055 0.000033648 32 1 -0.000005191 0.000004590 0.000003994 33 6 0.000026383 0.000012611 -0.000002590 34 6 0.000002499 -0.000069348 0.000046636 35 1 0.000049342 0.000019699 0.000036262 36 1 -0.000008546 -0.000008072 0.000015667 37 1 -0.000029109 0.000084636 -0.000097886 38 6 0.000028207 -0.000056438 -0.000002751 39 1 0.000009343 0.000030020 -0.000033788 40 7 0.000021344 0.000107013 0.000060462 41 1 -0.000011354 -0.000036001 0.000055437 42 1 0.000013672 0.000026464 0.000014399 43 6 -0.000016409 0.000022243 -0.000010421 44 1 -0.000004669 -0.000021499 -0.000012491 45 1 -0.000000394 0.000008410 0.000002655 46 6 0.000034098 0.000031997 -0.000031272 47 6 0.000000225 0.000089025 0.000076645 48 1 0.000084839 0.000009895 -0.000029954 49 1 0.000007536 -0.000051981 0.000049397 50 1 -0.000091031 0.000000589 -0.000078993 51 6 -0.000028565 -0.000002522 0.000048020 52 1 0.000003182 -0.000060610 -0.000033944 53 6 0.000006933 0.000030538 -0.000025133 54 1 0.000010163 -0.000078681 0.000031184 55 1 -0.000002526 0.000033963 0.000006424 56 17 -0.000038197 -0.000012979 -0.000015230 57 1 0.000038306 0.000005523 0.000005145 58 1 0.000000047 -0.000035096 -0.000098005 59 1 -0.000056297 -0.000066713 0.000027165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183836 RMS 0.000050565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000087434 Current lowest Hessian eigenvalue = 0.0000039466 Pt473 Step number 1 out of a maximum of 20 Point Number: 473 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14743 NET REACTION COORDINATE UP TO THIS POINT = 73.92046 # OF POINTS ALONG THE PATH = 473 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870573 0.667049 0.606378 2 6 0 -2.874308 -0.602899 0.151770 3 6 0 -3.503347 -1.030490 -1.071249 4 6 0 -3.394638 -0.151992 -2.236112 5 6 0 -4.295347 1.089788 -1.875755 6 6 0 -3.873553 1.676650 -0.544229 7 1 0 -1.944780 -0.072457 -0.085971 8 1 0 -2.371862 0.210388 -2.366713 9 1 0 -3.752442 -0.619709 -3.154776 10 1 0 -4.174664 1.806177 -2.691700 11 1 0 -5.346215 0.787302 -1.872200 12 1 0 -2.875161 2.119755 -0.637768 13 6 0 -3.222598 1.289559 1.841153 14 1 0 -2.198460 1.615871 1.644929 15 1 0 -3.811677 2.169744 2.115796 16 1 0 -3.220034 0.613686 2.697683 17 6 0 -5.281188 0.195652 0.953382 18 1 0 -5.278691 -0.570067 1.732579 19 1 0 -5.840053 1.052530 1.338589 20 1 0 -5.838527 -0.194217 0.098426 21 6 0 -4.366097 -2.217038 -1.150982 22 1 0 -3.719525 -3.027738 -1.528659 23 1 0 -4.758658 -2.544867 -0.189246 24 1 0 -5.160325 -2.100201 -1.891914 25 6 0 -2.625108 -1.648484 1.247959 26 1 0 -3.372239 -1.570547 2.042209 27 1 0 -2.733988 -2.656255 0.837297 28 6 0 -1.218797 -1.522309 1.864331 29 1 0 -1.118238 -0.551174 2.356704 30 1 0 -1.143749 -2.279616 2.654532 31 6 0 0.753642 -0.691287 0.625566 32 1 0 0.577177 0.241076 1.165419 33 6 0 -0.085895 -1.709235 0.881748 34 6 0 0.031549 -3.082443 0.280921 35 1 0 -0.831044 -3.329204 -0.350238 36 1 0 0.923260 -3.201770 -0.333024 37 1 0 0.065206 -3.843017 1.068330 38 6 0 1.961909 -0.668992 -0.259854 39 1 0 1.860199 0.146514 -0.987899 40 7 0 -6.016414 4.090167 0.776021 41 1 0 -4.559793 2.486926 -0.256807 42 1 0 2.047930 -1.591782 -0.837994 43 6 0 3.252169 -0.428351 0.549115 44 1 0 3.127884 0.472139 1.159356 45 1 0 3.383226 -1.265239 1.247251 46 6 0 4.489967 -0.291996 -0.302246 47 6 0 4.896929 -1.521688 -1.064425 48 1 0 5.906294 -1.458030 -1.470528 49 1 0 4.860839 -2.399740 -0.410936 50 1 0 4.216492 -1.719057 -1.900756 51 6 0 5.152321 0.875364 -0.325172 52 1 0 4.784226 1.689701 0.295426 53 6 0 6.379073 1.190860 -1.102537 54 1 0 6.276251 2.134522 -1.639419 55 1 0 6.654547 0.414276 -1.812549 56 17 0 7.806780 1.417116 -0.008987 57 1 0 -6.922124 4.083720 0.318314 58 1 0 -6.199647 4.192606 1.768771 59 1 0 -5.554865 4.945142 0.483152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3862747 0.0726417 0.0676490 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8828013815 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000074 -0.000046 -0.000018 Rot= 1.000000 0.000011 0.000004 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710503 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11152897D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73297387D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022644 0.000194820 -0.000205613 2 6 0.000111091 -0.000064904 0.000226812 3 6 0.000051436 0.000032709 -0.000028076 4 6 -0.000002585 -0.000015282 -0.000103080 5 6 -0.000166415 0.000006396 0.000139940 6 6 -0.000153340 -0.000245343 0.000017929 7 1 -0.000090162 -0.000052396 -0.000038165 8 1 0.000016293 -0.000015482 0.000004909 9 1 0.000003994 0.000002297 -0.000019453 10 1 0.000021054 0.000042703 -0.000037929 11 1 0.000059978 0.000026576 0.000012890 12 1 0.000089581 0.000057872 0.000031659 13 6 0.000183749 0.000160358 -0.000104194 14 1 -0.000159052 0.000000488 -0.000025193 15 1 0.000026392 -0.000021194 0.000012433 16 1 -0.000059002 -0.000117321 0.000145777 17 6 -0.000050429 0.000109945 -0.000043013 18 1 -0.000023739 -0.000089913 0.000061450 19 1 0.000052918 -0.000068964 -0.000051035 20 1 0.000034223 0.000031542 0.000057520 21 6 -0.000074766 0.000067706 -0.000021382 22 1 0.000062725 -0.000004568 -0.000015320 23 1 -0.000018729 0.000000147 0.000028419 24 1 0.000007154 -0.000021895 -0.000013652 25 6 0.000012311 -0.000033543 0.000030698 26 1 -0.000004029 -0.000002305 -0.000008612 27 1 0.000016445 0.000019227 0.000018715 28 6 0.000013577 -0.000004853 0.000047129 29 1 -0.000012159 -0.000044939 -0.000002025 30 1 -0.000002618 0.000038647 -0.000034926 31 6 0.000024972 0.000023249 -0.000028913 32 1 0.000005184 -0.000012594 0.000000698 33 6 -0.000003366 -0.000011473 -0.000012965 34 6 0.000020314 0.000095133 -0.000104678 35 1 -0.000064924 -0.000017941 -0.000043854 36 1 0.000020276 0.000004835 -0.000008954 37 1 0.000023277 -0.000099321 0.000126792 38 6 -0.000003922 0.000059038 0.000016034 39 1 -0.000002665 -0.000014381 0.000021785 40 7 -0.000052130 -0.000105327 -0.000107068 41 1 -0.000005462 0.000026837 -0.000040809 42 1 -0.000012070 -0.000038779 -0.000016808 43 6 -0.000009517 -0.000028116 -0.000006191 44 1 0.000005845 0.000026413 0.000019941 45 1 -0.000003121 -0.000016681 0.000008513 46 6 -0.000042996 -0.000048214 0.000015598 47 6 -0.000010023 -0.000086338 -0.000121566 48 1 -0.000116108 0.000001096 0.000019776 49 1 0.000016153 0.000048331 -0.000032680 50 1 0.000110579 0.000002575 0.000112812 51 6 0.000047709 -0.000006394 -0.000047369 52 1 -0.000009146 0.000077405 0.000048763 53 6 0.000009976 -0.000010401 0.000032249 54 1 0.000002916 0.000070335 -0.000027853 55 1 0.000001193 -0.000026896 -0.000009444 56 17 0.000018403 -0.000002530 -0.000000046 57 1 0.000017430 -0.000019573 0.000026502 58 1 -0.000036774 0.000008077 0.000076784 59 1 0.000079459 0.000113104 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245343 RMS 0.000065019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt474 Step number 1 out of a maximum of 20 Point Number: 474 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14090 NET REACTION COORDINATE UP TO THIS POINT = 74.06136 # OF POINTS ALONG THE PATH = 474 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871249 0.667565 0.606333 2 6 0 -2.874701 -0.603423 0.152643 3 6 0 -3.503649 -1.030490 -1.070695 4 6 0 -3.394892 -0.152175 -2.235896 5 6 0 -4.296789 1.089154 -1.875417 6 6 0 -3.874941 1.676212 -0.544292 7 1 0 -1.945590 -0.073009 -0.085770 8 1 0 -2.372223 0.210720 -2.366338 9 1 0 -3.752280 -0.620268 -3.154676 10 1 0 -4.176304 1.805739 -2.691458 11 1 0 -5.347370 0.786082 -1.871574 12 1 0 -2.876531 2.120107 -0.637706 13 6 0 -3.222905 1.290170 1.841025 14 1 0 -2.199271 1.616267 1.644046 15 1 0 -3.811629 2.170412 2.116200 16 1 0 -3.221065 0.613390 2.697460 17 6 0 -5.281657 0.195967 0.953904 18 1 0 -5.279501 -0.570923 1.732264 19 1 0 -5.839831 1.052658 1.340069 20 1 0 -5.839502 -0.192605 0.098863 21 6 0 -4.367375 -2.216443 -1.150713 22 1 0 -3.720833 -3.027390 -1.528509 23 1 0 -4.760355 -2.543985 -0.188952 24 1 0 -5.161448 -2.099275 -1.891840 25 6 0 -2.625141 -1.648793 1.248858 26 1 0 -3.371686 -1.570494 2.043632 27 1 0 -2.734457 -2.656585 0.838515 28 6 0 -1.218177 -1.522728 1.863725 29 1 0 -1.117341 -0.552211 2.357045 30 1 0 -1.141965 -2.280673 2.653003 31 6 0 0.755723 -0.691827 0.627031 32 1 0 0.581536 0.238890 1.170279 33 6 0 -0.086312 -1.708611 0.879662 34 6 0 0.027394 -3.079864 0.273529 35 1 0 -0.832846 -3.319509 -0.363937 36 1 0 0.922178 -3.200904 -0.335605 37 1 0 0.052896 -3.844112 1.058193 38 6 0 1.963733 -0.669188 -0.258616 39 1 0 1.862062 0.146891 -0.985950 40 7 0 -6.018079 4.087476 0.780474 41 1 0 -4.561167 2.486743 -0.257260 42 1 0 2.048736 -1.591699 -0.837526 43 6 0 3.254497 -0.429671 0.549972 44 1 0 3.130648 0.470341 1.161111 45 1 0 3.385776 -1.267162 1.247338 46 6 0 4.492038 -0.292289 -0.301808 47 6 0 4.902812 -1.523432 -1.059403 48 1 0 5.903937 -1.450682 -1.482807 49 1 0 4.889144 -2.395154 -0.397086 50 1 0 4.211832 -1.738081 -1.881970 51 6 0 5.151706 0.876717 -0.327324 52 1 0 4.781759 1.691580 0.291865 53 6 0 6.378371 1.193829 -1.104320 54 1 0 6.275638 2.138932 -1.638882 55 1 0 6.653673 0.418767 -1.816153 56 17 0 7.806769 1.417264 -0.010641 57 1 0 -6.923663 4.078263 0.322452 58 1 0 -6.202177 4.188957 1.773289 59 1 0 -5.558793 4.944335 0.488192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864353 0.0726183 0.0676308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7960266987 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000027 0.000010 0.000057 Rot= 1.000000 -0.000165 -0.000058 -0.000045 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710601 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11067165D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73421808D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041996 -0.000088020 0.000135315 2 6 -0.000030486 0.000055439 -0.000087276 3 6 -0.000096400 -0.000023572 -0.000037743 4 6 -0.000033493 0.000019285 0.000006625 5 6 0.000079244 -0.000005545 -0.000102865 6 6 0.000110497 0.000120169 -0.000027027 7 1 0.000062953 0.000031423 0.000021265 8 1 -0.000037870 0.000002248 0.000008661 9 1 0.000016775 0.000033612 0.000064694 10 1 -0.000031694 -0.000043340 0.000034200 11 1 0.000006589 -0.000002207 -0.000014728 12 1 -0.000080326 -0.000044348 -0.000025609 13 6 -0.000112237 -0.000169044 0.000061669 14 1 0.000107912 0.000029772 0.000025700 15 1 -0.000010515 -0.000025311 -0.000023882 16 1 0.000052267 0.000135068 -0.000078664 17 6 -0.000009887 -0.000026353 0.000036767 18 1 0.000032298 0.000040370 -0.000021807 19 1 -0.000015331 0.000001077 0.000007534 20 1 -0.000014600 -0.000010534 -0.000017417 21 6 0.000028058 -0.000019340 -0.000006477 22 1 -0.000037861 0.000053572 0.000052672 23 1 0.000016068 -0.000012448 -0.000030065 24 1 0.000043355 -0.000004468 0.000014247 25 6 -0.000007071 0.000033776 0.000011792 26 1 0.000011226 0.000000558 -0.000002272 27 1 -0.000012385 -0.000013918 -0.000011602 28 6 -0.000005453 0.000000379 -0.000035785 29 1 0.000001998 0.000029514 0.000006285 30 1 0.000000101 -0.000042474 0.000028720 31 6 -0.000002212 -0.000013119 0.000014000 32 1 -0.000005327 0.000041038 0.000016987 33 6 -0.000014856 -0.000016120 0.000016695 34 6 -0.000013427 -0.000043631 0.000045493 35 1 0.000039420 0.000001881 0.000037619 36 1 -0.000000785 -0.000014972 -0.000030957 37 1 -0.000004663 0.000048662 -0.000070244 38 6 0.000003593 -0.000038914 -0.000020009 39 1 0.000000209 0.000007226 -0.000002111 40 7 0.000043282 0.000141467 -0.000099111 41 1 -0.000000581 -0.000039789 0.000011392 42 1 0.000010698 0.000035631 0.000005350 43 6 0.000001322 0.000008183 0.000001727 44 1 -0.000006585 -0.000003537 -0.000001179 45 1 -0.000003673 -0.000009152 -0.000000484 46 6 0.000031905 0.000019983 -0.000008613 47 6 -0.000001675 0.000124257 0.000076265 48 1 0.000140991 0.000018942 -0.000045812 49 1 -0.000007467 -0.000125467 0.000096869 50 1 -0.000125339 -0.000019373 -0.000128979 51 6 -0.000010050 0.000024981 0.000042959 52 1 0.000000365 -0.000045705 -0.000025759 53 6 0.000019881 -0.000009785 -0.000001567 54 1 0.000005208 -0.000013269 0.000006750 55 1 -0.000002292 0.000023321 0.000015651 56 17 -0.000049177 -0.000011615 -0.000033740 57 1 0.000065312 0.000026772 0.000025355 58 1 -0.000002815 0.000002802 -0.000019157 59 1 -0.000102999 -0.000176036 0.000081684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176036 RMS 0.000050836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt475 Step number 1 out of a maximum of 20 Point Number: 475 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14392 NET REACTION COORDINATE UP TO THIS POINT = 74.20528 # OF POINTS ALONG THE PATH = 475 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871541 0.666945 0.607450 2 6 0 -2.874013 -0.601998 0.152597 3 6 0 -3.503130 -1.029800 -1.070372 4 6 0 -3.395290 -0.151211 -2.235228 5 6 0 -4.296945 1.089734 -1.874631 6 6 0 -3.875620 1.676577 -0.542982 7 1 0 -1.945003 -0.070645 -0.085135 8 1 0 -2.372871 0.211906 -2.365971 9 1 0 -3.752943 -0.619143 -3.153682 10 1 0 -4.176925 1.806379 -2.690334 11 1 0 -5.347512 0.786468 -1.871141 12 1 0 -2.877811 2.120755 -0.636548 13 6 0 -3.223574 1.289500 1.842168 14 1 0 -2.199345 1.615797 1.646035 15 1 0 -3.812651 2.169734 2.116573 16 1 0 -3.220822 0.613916 2.698800 17 6 0 -5.281647 0.194316 0.954651 18 1 0 -5.278409 -0.572296 1.732987 19 1 0 -5.840801 1.050490 1.340951 20 1 0 -5.839117 -0.194906 0.099535 21 6 0 -4.365722 -2.216412 -1.149982 22 1 0 -3.719664 -3.026877 -1.528881 23 1 0 -4.757458 -2.544871 -0.188139 24 1 0 -5.160657 -2.098900 -1.890104 25 6 0 -2.623951 -1.647470 1.248706 26 1 0 -3.369463 -1.568511 2.044324 27 1 0 -2.734955 -2.655209 0.838554 28 6 0 -1.216474 -1.522825 1.862822 29 1 0 -1.115324 -0.553044 2.357768 30 1 0 -1.140100 -2.282327 2.650842 31 6 0 0.755702 -0.688618 0.625634 32 1 0 0.580864 0.241593 1.169778 33 6 0 -0.084956 -1.706673 0.877981 34 6 0 0.030788 -3.077629 0.271877 35 1 0 -0.841097 -3.328172 -0.344525 36 1 0 0.912602 -3.190745 -0.357513 37 1 0 0.082084 -3.839622 1.056917 38 6 0 1.963617 -0.664030 -0.260278 39 1 0 1.865129 0.158280 -0.980929 40 7 0 -6.021378 4.086379 0.780457 41 1 0 -4.562950 2.485911 -0.255588 42 1 0 2.045119 -1.582142 -0.846405 43 6 0 3.255699 -0.435899 0.549840 44 1 0 3.135039 0.459704 1.167968 45 1 0 3.383976 -1.279318 1.240501 46 6 0 4.493288 -0.295704 -0.301624 47 6 0 4.907128 -1.525888 -1.058793 48 1 0 5.901747 -1.444706 -1.497042 49 1 0 4.912172 -2.394563 -0.391352 50 1 0 4.206134 -1.752510 -1.870462 51 6 0 5.149657 0.875063 -0.326763 52 1 0 4.777379 1.688046 0.293119 53 6 0 6.375051 1.196306 -1.103941 54 1 0 6.270818 2.143419 -1.634545 55 1 0 6.650230 0.424475 -1.819175 56 17 0 7.804439 1.416377 -0.011255 57 1 0 -6.925913 4.079800 0.320628 58 1 0 -6.207209 4.187628 1.772955 59 1 0 -5.559692 4.941710 0.489521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866522 0.0726291 0.0676430 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9080874326 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000075 0.000042 0.000037 Rot= 1.000000 -0.000128 -0.000047 -0.000036 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710440 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10991917D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73395931D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051810 0.000131287 -0.000192298 2 6 0.000080349 -0.000084670 0.000175914 3 6 0.000091173 0.000045048 0.000043816 4 6 0.000011270 0.000004286 -0.000025101 5 6 -0.000137824 -0.000037521 0.000175533 6 6 -0.000218520 -0.000188509 -0.000007899 7 1 -0.000099866 -0.000055809 -0.000038129 8 1 0.000057251 0.000003923 -0.000007967 9 1 -0.000017975 -0.000037137 -0.000098694 10 1 0.000037025 0.000082588 -0.000076342 11 1 0.000013221 0.000003804 0.000016534 12 1 0.000135809 0.000092650 0.000036933 13 6 0.000248191 0.000259301 -0.000142955 14 1 -0.000201608 -0.000002921 -0.000041363 15 1 0.000018125 -0.000009901 0.000032535 16 1 -0.000081817 -0.000172074 0.000184055 17 6 -0.000049306 0.000099593 -0.000023792 18 1 -0.000016658 -0.000076644 0.000062534 19 1 0.000045961 -0.000060874 -0.000042004 20 1 0.000021933 0.000020863 0.000038362 21 6 -0.000124102 0.000054675 -0.000029063 22 1 0.000080810 -0.000016974 -0.000030364 23 1 -0.000026063 0.000003689 0.000028498 24 1 0.000013473 -0.000043090 -0.000001742 25 6 0.000024020 -0.000072004 -0.000004674 26 1 -0.000018294 0.000003212 -0.000000780 27 1 0.000025358 0.000026697 0.000028252 28 6 0.000000814 -0.000011433 0.000043264 29 1 -0.000004572 -0.000040067 -0.000002178 30 1 -0.000001180 0.000049688 -0.000043184 31 6 0.000012910 0.000012817 -0.000017674 32 1 -0.000001257 -0.000040899 -0.000010542 33 6 0.000042931 0.000025470 -0.000030389 34 6 0.000104747 0.000115897 -0.000121100 35 1 -0.000116425 -0.000038773 -0.000114485 36 1 -0.000018184 0.000043836 0.000059534 37 1 0.000023739 -0.000142695 0.000171002 38 6 -0.000000935 0.000044752 0.000026956 39 1 -0.000003400 -0.000003039 -0.000001048 40 7 -0.000099851 -0.000248001 0.000053343 41 1 0.000024573 0.000047977 -0.000005211 42 1 -0.000015451 -0.000043665 -0.000010662 43 6 -0.000013661 -0.000027459 -0.000010750 44 1 0.000004578 0.000017025 0.000016399 45 1 0.000003348 -0.000001913 0.000009331 46 6 -0.000064201 -0.000067722 0.000008480 47 6 0.000008400 -0.000187831 -0.000131056 48 1 -0.000212928 -0.000021417 0.000093686 49 1 -0.000012877 0.000160049 -0.000143300 50 1 0.000199259 0.000046186 0.000167328 51 6 0.000042727 -0.000023624 -0.000059969 52 1 -0.000009264 0.000089514 0.000055920 53 6 -0.000004643 0.000029952 0.000000777 54 1 0.000000312 0.000008627 -0.000004660 55 1 0.000000432 -0.000025500 -0.000022812 56 17 0.000039432 0.000013495 0.000024402 57 1 -0.000049913 -0.000021406 -0.000015740 58 1 0.000002028 0.000008977 -0.000016433 59 1 0.000154768 0.000257692 -0.000029027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259301 RMS 0.000083221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt476 Step number 1 out of a maximum of 20 Point Number: 476 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15897 NET REACTION COORDINATE UP TO THIS POINT = 74.36425 # OF POINTS ALONG THE PATH = 476 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871044 0.666703 0.608035 2 6 0 -2.873754 -0.603302 0.153048 3 6 0 -3.503147 -1.029494 -1.070350 4 6 0 -3.395241 -0.149983 -2.234792 5 6 0 -4.297383 1.090645 -1.873298 6 6 0 -3.875597 1.676643 -0.541646 7 1 0 -1.945013 -0.072143 -0.085131 8 1 0 -2.372697 0.213354 -2.365185 9 1 0 -3.752562 -0.617531 -3.153915 10 1 0 -4.177210 1.808094 -2.688652 11 1 0 -5.347884 0.787226 -1.869690 12 1 0 -2.877417 2.121159 -0.634828 13 6 0 -3.222737 1.288511 1.843109 14 1 0 -2.199440 1.615842 1.646281 15 1 0 -3.812303 2.167752 2.119673 16 1 0 -3.219813 0.610714 2.698681 17 6 0 -5.281009 0.193768 0.955548 18 1 0 -5.277770 -0.573317 1.733686 19 1 0 -5.840019 1.049719 1.342007 20 1 0 -5.838504 -0.195155 0.100413 21 6 0 -4.366046 -2.215984 -1.151437 22 1 0 -3.719370 -3.025473 -1.532165 23 1 0 -4.757400 -2.545921 -0.189885 24 1 0 -5.161298 -2.097864 -1.891147 25 6 0 -2.623636 -1.649417 1.248394 26 1 0 -3.369423 -1.571062 2.043909 27 1 0 -2.734179 -2.656839 0.837625 28 6 0 -1.216223 -1.524719 1.862707 29 1 0 -1.115200 -0.554931 2.357540 30 1 0 -1.140005 -2.283857 2.650867 31 6 0 0.753572 -0.689128 0.622922 32 1 0 0.576034 0.241973 1.164493 33 6 0 -0.084278 -1.708725 0.878242 34 6 0 0.036363 -3.081618 0.277410 35 1 0 -0.838176 -3.341499 -0.331962 36 1 0 0.914809 -3.190998 -0.356992 37 1 0 0.098761 -3.839756 1.066232 38 6 0 1.961891 -0.664010 -0.262260 39 1 0 1.863013 0.157431 -0.983863 40 7 0 -6.019701 4.087353 0.780461 41 1 0 -4.562124 2.486431 -0.253406 42 1 0 2.044736 -1.582796 -0.847337 43 6 0 3.253225 -0.434011 0.548423 44 1 0 3.131850 0.461975 1.165899 45 1 0 3.381952 -1.276869 1.239741 46 6 0 4.490793 -0.294053 -0.302859 47 6 0 4.900750 -1.522400 -1.065431 48 1 0 5.902507 -1.448958 -1.487150 49 1 0 4.885140 -2.397079 -0.407107 50 1 0 4.210554 -1.732399 -1.889921 51 6 0 5.150492 0.875004 -0.324727 52 1 0 4.781126 1.687595 0.297761 53 6 0 6.375700 1.195277 -1.102695 54 1 0 6.270990 2.141508 -1.634751 55 1 0 6.650593 0.422383 -1.816991 56 17 0 7.805525 1.417701 -0.010934 57 1 0 -6.924240 4.082123 0.320326 58 1 0 -6.205733 4.188569 1.772918 59 1 0 -5.556687 4.943114 0.490536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864139 0.0726410 0.0676488 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8334649535 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000008 -0.000015 -0.000036 Rot= 1.000000 -0.000157 -0.000058 -0.000029 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710618 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11097941D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73450721D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020272 -0.000023425 0.000068943 2 6 -0.000060754 0.000063346 -0.000059095 3 6 -0.000028037 -0.000035053 -0.000053037 4 6 -0.000002316 -0.000008230 -0.000030033 5 6 0.000038174 0.000036242 -0.000079243 6 6 0.000139146 0.000036563 0.000025055 7 1 0.000051568 0.000015545 0.000010677 8 1 -0.000045380 -0.000008744 0.000010453 9 1 0.000018320 0.000040005 0.000082314 10 1 -0.000033104 -0.000056573 0.000040648 11 1 0.000013009 0.000008510 -0.000004329 12 1 -0.000089734 -0.000056161 -0.000024039 13 6 -0.000101153 -0.000160213 0.000077855 14 1 0.000084366 0.000029987 0.000005435 15 1 0.000001230 -0.000018692 -0.000019269 16 1 0.000044107 0.000122162 -0.000048662 17 6 0.000018355 -0.000037891 0.000010616 18 1 0.000003731 0.000027191 -0.000020330 19 1 -0.000029864 0.000025134 0.000019759 20 1 -0.000013567 -0.000004315 -0.000000045 21 6 0.000041965 -0.000001721 -0.000019226 22 1 -0.000040845 0.000058221 0.000058108 23 1 0.000006938 -0.000014645 -0.000013691 24 1 0.000037485 -0.000002869 0.000002833 25 6 -0.000007922 0.000038397 0.000028936 26 1 0.000018337 -0.000015401 -0.000017897 27 1 -0.000009920 -0.000030100 -0.000017244 28 6 0.000011480 0.000003869 -0.000020342 29 1 -0.000006823 0.000003181 -0.000005300 30 1 0.000003468 -0.000025941 0.000017324 31 6 0.000003205 -0.000000191 -0.000005240 32 1 0.000003169 0.000024583 0.000003103 33 6 -0.000040060 -0.000035274 0.000028815 34 6 -0.000101939 -0.000094170 0.000117094 35 1 0.000089053 0.000031418 0.000051137 36 1 0.000052418 -0.000034052 -0.000046243 37 1 -0.000032503 0.000108474 -0.000124872 38 6 -0.000003241 -0.000007450 -0.000024852 39 1 0.000001423 -0.000008504 0.000007286 40 7 0.000118607 0.000259255 -0.000106733 41 1 -0.000036436 -0.000018908 -0.000016462 42 1 0.000006033 0.000015736 0.000005167 43 6 0.000005747 0.000000601 0.000001940 44 1 -0.000006329 0.000008374 -0.000002527 45 1 -0.000005286 0.000001342 0.000000385 46 6 0.000032482 0.000033992 -0.000007205 47 6 -0.000025670 0.000133125 0.000048661 48 1 0.000160878 0.000010771 -0.000065248 49 1 -0.000010091 -0.000125749 0.000100992 50 1 -0.000111057 -0.000020122 -0.000106332 51 6 -0.000028239 0.000015531 0.000031777 52 1 0.000002118 -0.000033606 -0.000019549 53 6 0.000004064 -0.000025773 0.000014303 54 1 0.000000848 0.000030999 -0.000015820 55 1 0.000007702 -0.000004549 0.000009157 56 17 -0.000019153 -0.000015301 -0.000006104 57 1 0.000059583 0.000010945 0.000020077 58 1 -0.000030429 -0.000035452 0.000015740 59 1 -0.000138889 -0.000234423 0.000064380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259255 RMS 0.000055888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt477 Step number 1 out of a maximum of 20 Point Number: 477 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14734 NET REACTION COORDINATE UP TO THIS POINT = 74.51159 # OF POINTS ALONG THE PATH = 477 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.870898 0.665442 0.608920 2 6 0 -2.873741 -0.603161 0.152614 3 6 0 -3.502595 -1.029821 -1.070970 4 6 0 -3.394773 -0.150160 -2.234919 5 6 0 -4.296321 1.090512 -1.872749 6 6 0 -3.874499 1.676018 -0.540679 7 1 0 -1.944469 -0.072037 -0.084621 8 1 0 -2.372409 0.213041 -2.365484 9 1 0 -3.752709 -0.617100 -3.153623 10 1 0 -4.176545 1.807821 -2.687862 11 1 0 -5.346901 0.787311 -1.869095 12 1 0 -2.876490 2.119456 -0.634129 13 6 0 -3.223052 1.286647 1.844354 14 1 0 -2.199070 1.613750 1.648316 15 1 0 -3.812523 2.166245 2.119941 16 1 0 -3.219725 0.610170 2.700184 17 6 0 -5.281189 0.192826 0.955587 18 1 0 -5.278346 -0.574026 1.733756 19 1 0 -5.840426 1.048979 1.341931 20 1 0 -5.838594 -0.196129 0.100330 21 6 0 -4.364789 -2.216483 -1.151760 22 1 0 -3.717976 -3.026481 -1.530271 23 1 0 -4.757096 -2.545557 -0.190299 24 1 0 -5.159067 -2.099082 -1.892585 25 6 0 -2.623734 -1.649939 1.247517 26 1 0 -3.370605 -1.573588 2.042064 27 1 0 -2.732245 -2.657320 0.835595 28 6 0 -1.217238 -1.523679 1.863523 29 1 0 -1.117067 -0.552958 2.356619 30 1 0 -1.141527 -2.281544 2.653103 31 6 0 0.753555 -0.690447 0.623363 32 1 0 0.576579 0.241866 1.163231 33 6 0 -0.084728 -1.709344 0.880321 34 6 0 0.033602 -3.082568 0.279630 35 1 0 -0.829409 -3.330297 -0.350150 36 1 0 0.924636 -3.201624 -0.335801 37 1 0 0.068855 -3.842740 1.067011 38 6 0 1.961495 -0.667166 -0.262500 39 1 0 1.859664 0.149314 -0.989304 40 7 0 -6.018386 4.087232 0.781298 41 1 0 -4.561479 2.485658 -0.253043 42 1 0 2.047162 -1.589248 -0.841871 43 6 0 3.252050 -0.427885 0.546473 44 1 0 3.128059 0.471923 1.157782 45 1 0 3.382952 -1.265673 1.243523 46 6 0 4.489692 -0.290635 -0.304949 47 6 0 4.895670 -1.519188 -1.069634 48 1 0 5.906345 -1.456854 -1.473505 49 1 0 4.855831 -2.399227 -0.418474 50 1 0 4.216366 -1.712638 -1.908189 51 6 0 5.152235 0.876571 -0.326180 52 1 0 4.784629 1.689957 0.295860 53 6 0 6.378880 1.192677 -1.103355 54 1 0 6.276382 2.136876 -1.639694 55 1 0 6.654247 0.416365 -1.813718 56 17 0 7.806432 1.417763 -0.009583 57 1 0 -6.923911 4.081242 0.323239 58 1 0 -6.202071 4.188249 1.774212 59 1 0 -5.556605 4.941892 0.489457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864059 0.0726417 0.0676541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9445403574 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000073 -0.000029 -0.000089 Rot= 1.000000 -0.000040 -0.000019 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710333 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11142726D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73316969D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046825 0.000081370 -0.000212657 2 6 0.000078692 -0.000115694 0.000177251 3 6 0.000083737 0.000087245 0.000087193 4 6 -0.000007541 0.000032072 0.000031647 5 6 -0.000120500 -0.000086185 0.000193230 6 6 -0.000337432 -0.000172900 -0.000031032 7 1 -0.000106673 -0.000035094 -0.000033329 8 1 0.000081401 0.000018219 -0.000010271 9 1 -0.000032556 -0.000063312 -0.000173260 10 1 0.000041044 0.000103298 -0.000083598 11 1 0.000012564 -0.000000822 0.000005948 12 1 0.000202598 0.000145485 0.000048647 13 6 0.000248768 0.000320745 -0.000200140 14 1 -0.000194511 0.000002659 -0.000029208 15 1 0.000025702 -0.000002213 0.000033120 16 1 -0.000093945 -0.000216359 0.000206987 17 6 -0.000064794 0.000100396 -0.000000590 18 1 -0.000004236 -0.000048030 0.000042782 19 1 0.000064492 -0.000082421 -0.000043077 20 1 0.000028802 0.000016718 0.000015452 21 6 -0.000164814 0.000015775 -0.000000399 22 1 0.000091342 -0.000050137 -0.000042974 23 1 -0.000020539 0.000014641 0.000001463 24 1 0.000005990 -0.000045119 0.000005884 25 6 0.000041063 -0.000106221 -0.000037971 26 1 -0.000037956 0.000028066 0.000020799 27 1 0.000034969 0.000060333 0.000040043 28 6 -0.000022491 -0.000029656 0.000029299 29 1 0.000004636 0.000004146 0.000015003 30 1 -0.000004245 0.000031177 -0.000032306 31 6 -0.000013405 -0.000029129 0.000019590 32 1 -0.000002522 -0.000046159 -0.000004010 33 6 0.000094821 0.000039112 -0.000064946 34 6 0.000222855 0.000189126 -0.000240267 35 1 -0.000196434 -0.000049505 -0.000134534 36 1 -0.000090979 0.000072853 0.000110870 37 1 0.000047738 -0.000207024 0.000245917 38 6 -0.000004354 0.000000485 0.000039906 39 1 -0.000000787 0.000015837 -0.000015979 40 7 -0.000267904 -0.000463708 0.000075696 41 1 0.000062814 0.000023120 0.000024068 42 1 -0.000013024 -0.000027562 -0.000012433 43 6 -0.000037609 -0.000006059 -0.000015531 44 1 0.000007992 0.000016347 0.000031872 45 1 0.000006943 -0.000023555 0.000016279 46 6 -0.000104468 -0.000119314 -0.000006383 47 6 0.000002635 -0.000253299 -0.000171392 48 1 -0.000302815 -0.000006901 0.000103309 49 1 0.000051157 0.000224945 -0.000173435 50 1 0.000234015 0.000029579 0.000247606 51 6 0.000091224 0.000014074 -0.000069853 52 1 -0.000020644 0.000103959 0.000062818 53 6 0.000025053 0.000050550 -0.000033972 54 1 -0.000008477 -0.000032691 0.000021290 55 1 -0.000004663 -0.000002106 -0.000031357 56 17 0.000068614 0.000013842 0.000032554 57 1 0.000022013 -0.000016534 0.000021250 58 1 0.000004953 0.000031421 -0.000027944 59 1 0.000244866 0.000450112 -0.000074925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463708 RMS 0.000114276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt478 Step number 1 out of a maximum of 20 Point Number: 478 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16155 NET REACTION COORDINATE UP TO THIS POINT = 74.67314 # OF POINTS ALONG THE PATH = 478 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871870 0.665906 0.608178 2 6 0 -2.874661 -0.603834 0.153038 3 6 0 -3.503418 -1.030351 -1.070536 4 6 0 -3.395260 -0.150771 -2.234822 5 6 0 -4.297781 1.089666 -1.873159 6 6 0 -3.876259 1.675899 -0.541501 7 1 0 -1.945926 -0.072484 -0.084877 8 1 0 -2.372762 0.212948 -2.364845 9 1 0 -3.752276 -0.618123 -3.154261 10 1 0 -4.177786 1.807113 -2.688568 11 1 0 -5.348225 0.785959 -1.869556 12 1 0 -2.878045 2.120624 -0.634503 13 6 0 -3.223919 1.287938 1.843389 14 1 0 -2.200497 1.615064 1.646754 15 1 0 -3.813337 2.167435 2.119455 16 1 0 -3.221447 0.610318 2.699134 17 6 0 -5.281933 0.193016 0.955329 18 1 0 -5.279036 -0.574202 1.733201 19 1 0 -5.840799 1.049047 1.342065 20 1 0 -5.839409 -0.195573 0.099934 21 6 0 -4.366073 -2.217147 -1.151566 22 1 0 -3.718741 -3.027374 -1.529620 23 1 0 -4.758997 -2.545605 -0.190129 24 1 0 -5.160101 -2.100263 -1.892747 25 6 0 -2.624257 -1.650042 1.248258 26 1 0 -3.370897 -1.572913 2.043144 27 1 0 -2.732703 -2.657537 0.837032 28 6 0 -1.217392 -1.523431 1.863197 29 1 0 -1.116854 -0.552718 2.356360 30 1 0 -1.140971 -2.281301 2.652604 31 6 0 0.755845 -0.691812 0.626171 32 1 0 0.581283 0.238905 1.169304 33 6 0 -0.085502 -1.709009 0.879080 34 6 0 0.028834 -3.080189 0.272849 35 1 0 -0.828967 -3.318343 -0.368822 36 1 0 0.926240 -3.202027 -0.332035 37 1 0 0.049744 -3.844920 1.057438 38 6 0 1.963389 -0.668658 -0.260068 39 1 0 1.860519 0.146763 -0.988027 40 7 0 -6.019346 4.084981 0.786218 41 1 0 -4.562730 2.485693 -0.253303 42 1 0 2.049053 -1.591428 -0.838409 43 6 0 3.254266 -0.427392 0.547764 44 1 0 3.130028 0.472948 1.158345 45 1 0 3.386570 -1.264292 1.245678 46 6 0 4.491381 -0.289936 -0.304546 47 6 0 4.899974 -1.520003 -1.065106 48 1 0 5.903138 -1.449695 -1.483940 49 1 0 4.879939 -2.394209 -0.406401 50 1 0 4.211564 -1.728369 -1.891447 51 6 0 5.152689 0.878205 -0.328186 52 1 0 4.784028 1.692532 0.292448 53 6 0 6.379450 1.195056 -1.105110 54 1 0 6.276977 2.140313 -1.639290 55 1 0 6.654430 0.420241 -1.817289 56 17 0 7.807821 1.417584 -0.011263 57 1 0 -6.924970 4.076821 0.328367 58 1 0 -6.203167 4.185002 1.779141 59 1 0 -5.560072 4.942615 0.495291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865076 0.0726069 0.0676256 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7790131342 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000059 0.000037 0.000061 Rot= 1.000000 -0.000100 -0.000037 -0.000035 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710535 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11085299D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73364536D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020610 0.000026635 0.000070927 2 6 0.000006162 0.000043185 -0.000010979 3 6 -0.000099068 -0.000061330 -0.000084185 4 6 -0.000011663 -0.000006786 -0.000089154 5 6 0.000021054 0.000067680 -0.000096195 6 6 0.000207468 0.000016873 0.000002740 7 1 0.000047039 0.000010715 0.000004608 8 1 -0.000071161 -0.000022150 0.000013579 9 1 0.000033392 0.000062836 0.000134272 10 1 -0.000034539 -0.000066303 0.000046595 11 1 0.000031544 0.000012097 -0.000010980 12 1 -0.000142643 -0.000096950 -0.000023830 13 6 -0.000090538 -0.000189056 0.000060900 14 1 0.000075930 0.000019934 0.000016678 15 1 -0.000011613 -0.000028229 -0.000026009 16 1 0.000050028 0.000133168 -0.000059395 17 6 -0.000032422 0.000032130 -0.000035266 18 1 0.000015338 -0.000021250 0.000024017 19 1 -0.000009796 -0.000020500 -0.000010471 20 1 0.000009789 0.000016197 0.000038971 21 6 0.000071662 0.000032072 -0.000019654 22 1 -0.000039090 0.000075495 0.000055080 23 1 0.000012738 -0.000016022 -0.000003687 24 1 0.000038638 0.000003975 -0.000000985 25 6 -0.000023890 0.000058258 0.000064059 26 1 0.000038955 -0.000017876 -0.000031806 27 1 -0.000022086 -0.000032584 -0.000014918 28 6 0.000008009 0.000008944 -0.000007488 29 1 -0.000006561 -0.000020345 -0.000005988 30 1 0.000005209 -0.000014449 0.000001108 31 6 0.000032451 0.000025868 -0.000020651 32 1 0.000001106 0.000038152 0.000015433 33 6 -0.000082857 -0.000041882 0.000055122 34 6 -0.000167544 -0.000127114 0.000137389 35 1 0.000146056 0.000025751 0.000112386 36 1 0.000047577 -0.000044037 -0.000096154 37 1 -0.000008984 0.000133152 -0.000169368 38 6 0.000021133 0.000002656 -0.000009378 39 1 0.000007314 0.000003535 0.000014834 40 7 0.000206184 0.000356813 -0.000216335 41 1 -0.000060187 -0.000012198 -0.000015083 42 1 0.000005076 0.000012310 -0.000000393 43 6 -0.000000002 0.000004630 -0.000008506 44 1 -0.000004228 -0.000005316 -0.000004064 45 1 -0.000011213 -0.000010868 -0.000002071 46 6 0.000056497 0.000063437 -0.000002688 47 6 -0.000021783 0.000166673 0.000065399 48 1 0.000180229 0.000015572 -0.000075118 49 1 -0.000011407 -0.000168713 0.000130945 50 1 -0.000123228 -0.000027000 -0.000129750 51 6 -0.000045696 -0.000008451 0.000044668 52 1 0.000000588 -0.000042212 -0.000017414 53 6 0.000009409 -0.000031984 0.000030743 54 1 0.000012685 0.000041735 -0.000018282 55 1 0.000002676 -0.000003177 0.000008288 56 17 -0.000044862 -0.000013178 -0.000040337 57 1 0.000014466 0.000010754 0.000010289 58 1 -0.000032755 -0.000004246 0.000066134 59 1 -0.000185972 -0.000367025 0.000131417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367025 RMS 0.000076755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt479 Step number 1 out of a maximum of 20 Point Number: 479 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14228 NET REACTION COORDINATE UP TO THIS POINT = 74.81542 # OF POINTS ALONG THE PATH = 479 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872058 0.665738 0.608521 2 6 0 -2.874227 -0.603049 0.153103 3 6 0 -3.503012 -1.030097 -1.070381 4 6 0 -3.395349 -0.150894 -2.234783 5 6 0 -4.297719 1.089453 -1.873322 6 6 0 -3.876260 1.675574 -0.541495 7 1 0 -1.945222 -0.071546 -0.084287 8 1 0 -2.373184 0.212686 -2.365431 9 1 0 -3.752997 -0.618459 -3.153196 10 1 0 -4.178206 1.806438 -2.688748 11 1 0 -5.348077 0.785598 -1.869754 12 1 0 -2.878630 2.119508 -0.635169 13 6 0 -3.224093 1.287654 1.843481 14 1 0 -2.200150 1.614516 1.647142 15 1 0 -3.813484 2.167551 2.118470 16 1 0 -3.220816 0.611617 2.699652 17 6 0 -5.282081 0.192791 0.955676 18 1 0 -5.278807 -0.574329 1.733727 19 1 0 -5.841277 1.048707 1.342377 20 1 0 -5.839705 -0.195991 0.100650 21 6 0 -4.365632 -2.216414 -1.150709 22 1 0 -3.719242 -3.026709 -1.529312 23 1 0 -4.757970 -2.545104 -0.189113 24 1 0 -5.160032 -2.098873 -1.891376 25 6 0 -2.623993 -1.649169 1.248642 26 1 0 -3.369585 -1.571163 2.044173 27 1 0 -2.734507 -2.656780 0.837874 28 6 0 -1.216537 -1.524288 1.862822 29 1 0 -1.115756 -0.555001 2.358466 30 1 0 -1.139668 -2.284277 2.650174 31 6 0 0.756411 -0.689607 0.626743 32 1 0 0.582621 0.239912 1.172420 33 6 0 -0.085168 -1.707325 0.877822 34 6 0 0.028609 -3.077223 0.268767 35 1 0 -0.837711 -3.320262 -0.358115 36 1 0 0.916272 -3.193754 -0.352013 37 1 0 0.066912 -3.842092 1.051264 38 6 0 1.963724 -0.664420 -0.259995 39 1 0 1.863228 0.156535 -0.981864 40 7 0 -6.020770 4.084248 0.786604 41 1 0 -4.563728 2.484921 -0.253889 42 1 0 2.046070 -1.583348 -0.844747 43 6 0 3.256056 -0.432716 0.548596 44 1 0 3.134568 0.463839 1.165184 45 1 0 3.386066 -1.274605 1.240819 46 6 0 4.493176 -0.292431 -0.303614 47 6 0 4.906574 -1.522778 -1.060782 48 1 0 5.900826 -1.441763 -1.500277 49 1 0 4.912480 -2.391207 -0.392726 50 1 0 4.204730 -1.750117 -1.871555 51 6 0 5.150093 0.877998 -0.328529 52 1 0 4.778278 1.691089 0.291515 53 6 0 6.375965 1.198487 -1.105436 54 1 0 6.272980 2.146189 -1.635494 55 1 0 6.650362 0.426680 -1.821139 56 17 0 7.805713 1.416389 -0.012574 57 1 0 -6.925675 4.076708 0.327166 58 1 0 -6.206122 4.184120 1.779399 59 1 0 -5.560139 4.939716 0.496031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867036 0.0726147 0.0676350 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8818878979 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000061 0.000027 0.000055 Rot= 1.000000 -0.000050 -0.000016 -0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710338 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10945792D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73446901D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039783 -0.000005503 -0.000161673 2 6 0.000074858 -0.000082179 0.000107000 3 6 0.000083155 0.000127772 0.000122231 4 6 -0.000022234 0.000042451 0.000113185 5 6 -0.000085323 -0.000142477 0.000159555 6 6 -0.000417060 -0.000083745 -0.000021535 7 1 -0.000094561 -0.000031987 -0.000017796 8 1 0.000105845 0.000033972 -0.000013352 9 1 -0.000044355 -0.000084637 -0.000216069 10 1 0.000040902 0.000113944 -0.000081268 11 1 -0.000009414 -0.000004809 0.000012405 12 1 0.000270829 0.000188899 0.000044754 13 6 0.000217383 0.000347185 -0.000183049 14 1 -0.000155793 0.000006770 -0.000030850 15 1 0.000034509 -0.000031498 0.000033935 16 1 -0.000087390 -0.000205639 0.000216307 17 6 -0.000012414 0.000028386 0.000089967 18 1 -0.000002134 0.000003011 -0.000000969 19 1 0.000046337 -0.000035377 -0.000018461 20 1 -0.000010035 -0.000020507 -0.000052769 21 6 -0.000181816 -0.000039966 0.000001104 22 1 0.000083210 -0.000056363 -0.000030599 23 1 -0.000007051 0.000010194 -0.000009603 24 1 0.000002288 -0.000040545 0.000001595 25 6 0.000052143 -0.000097928 -0.000077442 26 1 -0.000050484 0.000031031 0.000037126 27 1 0.000036299 0.000059950 0.000023476 28 6 -0.000028037 -0.000043875 0.000000099 29 1 0.000009847 0.000060813 0.000028565 30 1 -0.000017124 0.000000820 0.000011191 31 6 -0.000042410 -0.000031104 0.000052622 32 1 -0.000016322 -0.000041349 -0.000017448 33 6 0.000140699 0.000052330 -0.000113182 34 6 0.000286745 0.000252683 -0.000328874 35 1 -0.000258262 -0.000058208 -0.000165379 36 1 -0.000074268 0.000075226 0.000141878 37 1 0.000041992 -0.000257342 0.000329223 38 6 -0.000006424 0.000009237 0.000037094 39 1 -0.000011832 0.000018044 -0.000034669 40 7 -0.000425156 -0.000641318 0.000150014 41 1 0.000112668 -0.000008511 0.000006168 42 1 -0.000003613 -0.000031092 -0.000011315 43 6 -0.000008489 -0.000034838 0.000006659 44 1 -0.000002655 0.000020935 0.000013346 45 1 0.000010862 -0.000007277 0.000008380 46 6 -0.000085938 -0.000131379 0.000011666 47 6 0.000074866 -0.000287827 -0.000110064 48 1 -0.000308647 -0.000016204 0.000149061 49 1 -0.000005664 0.000239819 -0.000218215 50 1 0.000211683 0.000063576 0.000184115 51 6 0.000106545 0.000028838 -0.000076361 52 1 -0.000005510 0.000080316 0.000047255 53 6 -0.000002951 0.000066049 -0.000050528 54 1 -0.000011055 -0.000076033 0.000033969 55 1 -0.000012228 0.000030831 0.000016915 56 17 -0.000003358 -0.000001982 0.000011087 57 1 0.000088653 0.000006148 0.000057540 58 1 0.000022571 0.000033499 -0.000097974 59 1 0.000315336 0.000598773 -0.000120043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641318 RMS 0.000134071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt480 Step number 1 out of a maximum of 20 Point Number: 480 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16015 NET REACTION COORDINATE UP TO THIS POINT = 74.97557 # OF POINTS ALONG THE PATH = 480 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871702 0.666109 0.609079 2 6 0 -2.873911 -0.603237 0.153609 3 6 0 -3.503530 -1.029673 -1.069573 4 6 0 -3.396421 -0.149916 -2.233907 5 6 0 -4.298993 1.090225 -1.872008 6 6 0 -3.877259 1.676322 -0.540344 7 1 0 -1.945660 -0.071461 -0.084834 8 1 0 -2.373987 0.213984 -2.364367 9 1 0 -3.753605 -0.617503 -3.153283 10 1 0 -4.179220 1.808032 -2.687185 11 1 0 -5.349381 0.786477 -1.868277 12 1 0 -2.879169 2.121851 -0.633386 13 6 0 -3.223343 1.288134 1.844184 14 1 0 -2.200131 1.615609 1.647283 15 1 0 -3.812970 2.167157 2.120971 16 1 0 -3.220336 0.610063 2.699731 17 6 0 -5.281301 0.192218 0.956844 18 1 0 -5.277433 -0.575141 1.734583 19 1 0 -5.840680 1.047765 1.343841 20 1 0 -5.838764 -0.196750 0.101509 21 6 0 -4.365848 -2.216854 -1.150617 22 1 0 -3.718964 -3.026161 -1.531507 23 1 0 -4.756753 -2.546926 -0.188963 24 1 0 -5.161482 -2.099003 -1.890021 25 6 0 -2.622937 -1.649428 1.248611 26 1 0 -3.367898 -1.570735 2.044936 27 1 0 -2.734272 -2.656728 0.837899 28 6 0 -1.214952 -1.525245 1.861638 29 1 0 -1.113545 -0.555817 2.357423 30 1 0 -1.138036 -2.285276 2.649014 31 6 0 0.754753 -0.688346 0.622805 32 1 0 0.577969 0.241529 1.166638 33 6 0 -0.083804 -1.707856 0.875806 34 6 0 0.035678 -3.079354 0.271781 35 1 0 -0.842879 -3.340164 -0.331874 36 1 0 0.910238 -3.185635 -0.368478 37 1 0 0.105112 -3.838607 1.059470 38 6 0 1.962797 -0.661890 -0.262748 39 1 0 1.864778 0.162184 -0.981527 40 7 0 -6.021234 4.085303 0.784287 41 1 0 -4.563945 2.485643 -0.251761 42 1 0 2.044154 -1.578802 -0.850978 43 6 0 3.254876 -0.436330 0.548186 44 1 0 3.134731 0.457631 1.168883 45 1 0 3.383009 -1.281793 1.236438 46 6 0 4.492164 -0.294476 -0.303345 47 6 0 4.904479 -1.522498 -1.064984 48 1 0 5.900702 -1.442162 -1.498242 49 1 0 4.904072 -2.394117 -0.402364 50 1 0 4.206837 -1.742535 -1.880542 51 6 0 5.149908 0.875777 -0.325426 52 1 0 4.779215 1.687548 0.297407 53 6 0 6.374415 1.198710 -1.103343 54 1 0 6.268921 2.146683 -1.631983 55 1 0 6.648926 0.428425 -1.820470 56 17 0 7.805312 1.417564 -0.012145 57 1 0 -6.925453 4.080775 0.323928 58 1 0 -6.207748 4.185583 1.776716 59 1 0 -5.558357 4.942159 0.495629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865822 0.0726278 0.0676390 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8019144790 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000070 0.000020 0.000002 Rot= 1.000000 -0.000079 -0.000035 -0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710338 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11040748D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73441289D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030670 0.000026972 0.000137128 2 6 -0.000099433 0.000053552 -0.000060236 3 6 -0.000065536 -0.000127216 -0.000111550 4 6 0.000027481 -0.000032166 -0.000131643 5 6 0.000065373 0.000133318 -0.000103484 6 6 0.000392698 0.000036320 0.000001986 7 1 0.000087907 0.000021822 0.000002725 8 1 -0.000099349 -0.000028842 0.000011003 9 1 0.000046031 0.000087075 0.000194628 10 1 -0.000042274 -0.000095525 0.000054447 11 1 0.000005693 0.000000448 -0.000002652 12 1 -0.000258005 -0.000168425 -0.000050286 13 6 -0.000118865 -0.000324538 0.000105742 14 1 0.000098180 0.000028874 0.000003984 15 1 -0.000037176 0.000021453 -0.000020607 16 1 0.000065685 0.000190277 -0.000117230 17 6 -0.000033062 0.000012200 -0.000086024 18 1 0.000005522 -0.000014789 0.000020764 19 1 -0.000018331 -0.000011246 -0.000003102 20 1 0.000024564 0.000039242 0.000088638 21 6 0.000097569 0.000080326 -0.000035490 22 1 -0.000053073 0.000101787 0.000062460 23 1 -0.000006138 -0.000022887 0.000005006 24 1 0.000066994 -0.000003086 0.000016526 25 6 -0.000032008 0.000070442 0.000088743 26 1 0.000040564 -0.000037874 -0.000043887 27 1 -0.000017518 -0.000055865 -0.000011291 28 6 0.000042290 0.000034000 0.000007154 29 1 -0.000016935 -0.000083690 -0.000035357 30 1 0.000019979 0.000015393 -0.000030936 31 6 0.000047807 0.000043211 -0.000064360 32 1 0.000013856 0.000044603 0.000019454 33 6 -0.000126786 -0.000035259 0.000103693 34 6 -0.000210531 -0.000260141 0.000259415 35 1 0.000277863 0.000055677 0.000132665 36 1 0.000022459 -0.000069686 -0.000066052 37 1 -0.000064206 0.000231994 -0.000316586 38 6 0.000002491 0.000020318 -0.000043914 39 1 0.000005441 -0.000035275 0.000034550 40 7 0.000455251 0.000664734 -0.000177497 41 1 -0.000123915 0.000025239 0.000007384 42 1 0.000005357 0.000024184 0.000015691 43 6 0.000009807 -0.000003824 -0.000002103 44 1 -0.000005420 -0.000008596 -0.000016469 45 1 -0.000011410 0.000020529 -0.000005185 46 6 0.000067088 0.000080250 -0.000005924 47 6 -0.000037750 0.000158278 0.000046422 48 1 0.000170093 -0.000007108 -0.000081501 49 1 -0.000028204 -0.000126604 0.000097749 50 1 -0.000083823 -0.000017211 -0.000096065 51 6 -0.000103927 -0.000026039 0.000072307 52 1 0.000005577 -0.000048536 -0.000025453 53 6 0.000000315 -0.000027593 0.000051696 54 1 0.000019225 0.000067234 -0.000035161 55 1 0.000014274 -0.000048225 -0.000022186 56 17 -0.000030837 -0.000006800 -0.000011534 57 1 -0.000103777 -0.000011340 -0.000064936 58 1 -0.000038638 -0.000053431 0.000067727 59 1 -0.000305837 -0.000597934 0.000169013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664734 RMS 0.000120980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt481 Step number 1 out of a maximum of 20 Point Number: 481 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14998 NET REACTION COORDINATE UP TO THIS POINT = 75.12555 # OF POINTS ALONG THE PATH = 481 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871153 0.665093 0.610061 2 6 0 -2.873572 -0.603554 0.153145 3 6 0 -3.503162 -1.029377 -1.070362 4 6 0 -3.396229 -0.149019 -2.234044 5 6 0 -4.298357 1.091047 -1.870984 6 6 0 -3.876072 1.675979 -0.538978 7 1 0 -1.944739 -0.071916 -0.084476 8 1 0 -2.374088 0.214621 -2.364953 9 1 0 -3.754344 -0.615768 -3.152742 10 1 0 -4.179235 1.808806 -2.685851 11 1 0 -5.348751 0.787226 -1.867029 12 1 0 -2.878500 2.119995 -0.632885 13 6 0 -3.222643 1.285915 1.845245 14 1 0 -2.199197 1.613866 1.648491 15 1 0 -3.812584 2.164855 2.122276 16 1 0 -3.218253 0.608468 2.700396 17 6 0 -5.280933 0.191734 0.957554 18 1 0 -5.277214 -0.575473 1.735529 19 1 0 -5.840253 1.047400 1.344454 20 1 0 -5.838625 -0.197083 0.102698 21 6 0 -4.365383 -2.215865 -1.151556 22 1 0 -3.718769 -3.024890 -1.532698 23 1 0 -4.756341 -2.546666 -0.190097 24 1 0 -5.160796 -2.097528 -1.890983 25 6 0 -2.622612 -1.650519 1.247641 26 1 0 -3.368274 -1.573733 2.043265 27 1 0 -2.732572 -2.657766 0.835945 28 6 0 -1.215218 -1.525418 1.861972 29 1 0 -1.114664 -0.555887 2.357077 30 1 0 -1.138526 -2.284772 2.649835 31 6 0 0.753295 -0.688444 0.620664 32 1 0 0.574927 0.243326 1.161041 33 6 0 -0.083277 -1.708838 0.877665 34 6 0 0.038681 -3.082319 0.278370 35 1 0 -0.835760 -3.343716 -0.329637 36 1 0 0.916387 -3.191746 -0.357574 37 1 0 0.102564 -3.839457 1.067079 38 6 0 1.961650 -0.663059 -0.264562 39 1 0 1.862610 0.158360 -0.986062 40 7 0 -6.021459 4.086073 0.783160 41 1 0 -4.563422 2.485161 -0.250220 42 1 0 2.045020 -1.581743 -0.849632 43 6 0 3.252768 -0.432635 0.546325 44 1 0 3.130940 0.463269 1.163743 45 1 0 3.381512 -1.275466 1.237623 46 6 0 4.490386 -0.292263 -0.304708 47 6 0 4.898584 -1.519198 -1.070665 48 1 0 5.905258 -1.451084 -1.482404 49 1 0 4.869674 -2.398018 -0.417991 50 1 0 4.214655 -1.718784 -1.903339 51 6 0 5.150872 0.876196 -0.324578 52 1 0 4.782446 1.687907 0.299337 53 6 0 6.376090 1.196027 -1.102711 54 1 0 6.271936 2.142327 -1.635023 55 1 0 6.650437 0.422635 -1.816834 56 17 0 7.806037 1.417833 -0.011079 57 1 0 -6.926042 4.081044 0.322807 58 1 0 -6.207422 4.186688 1.775781 59 1 0 -5.557916 4.940137 0.492978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865071 0.0726358 0.0676477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8811199086 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 -0.000044 -0.000079 Rot= 1.000000 -0.000038 -0.000020 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710469 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11119854D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73423325D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036396 -0.000019935 -0.000142503 2 6 0.000054709 -0.000015673 0.000072730 3 6 0.000110723 0.000140049 0.000108333 4 6 -0.000027964 0.000038286 0.000119550 5 6 -0.000089297 -0.000139541 0.000098399 6 6 -0.000423538 -0.000057326 0.000016059 7 1 -0.000082239 -0.000029685 -0.000019729 8 1 0.000089592 0.000028740 -0.000007336 9 1 -0.000041829 -0.000076231 -0.000187005 10 1 0.000026495 0.000087515 -0.000063228 11 1 0.000008356 0.000003761 0.000006904 12 1 0.000275484 0.000185803 0.000043486 13 6 0.000148883 0.000287737 -0.000109708 14 1 -0.000119209 0.000017211 -0.000025954 15 1 0.000058111 -0.000046954 0.000011479 16 1 -0.000064855 -0.000156521 0.000189881 17 6 0.000018151 0.000015253 0.000121415 18 1 -0.000004418 0.000006395 -0.000007899 19 1 0.000018607 -0.000008483 0.000000876 20 1 -0.000041349 -0.000041086 -0.000093540 21 6 -0.000158863 -0.000081929 0.000015800 22 1 0.000050177 -0.000046482 -0.000013997 23 1 0.000010764 0.000021284 -0.000024814 24 1 -0.000002740 -0.000033148 -0.000017108 25 6 0.000035115 -0.000086977 -0.000073720 26 1 -0.000039584 0.000029189 0.000028895 27 1 0.000022086 0.000040716 0.000007751 28 6 -0.000030863 -0.000042542 -0.000014732 29 1 0.000007216 0.000090082 0.000033282 30 1 -0.000019071 -0.000030811 0.000040502 31 6 -0.000062856 -0.000047553 0.000054396 32 1 -0.000005835 -0.000050186 -0.000014427 33 6 0.000133186 0.000017296 -0.000092988 34 6 0.000210888 0.000183620 -0.000257653 35 1 -0.000185392 -0.000025219 -0.000112362 36 1 -0.000058876 0.000041542 0.000117906 37 1 0.000026276 -0.000150582 0.000228830 38 6 -0.000019586 -0.000007900 0.000021659 39 1 -0.000007718 0.000019069 -0.000026226 40 7 -0.000470223 -0.000613736 0.000132886 41 1 0.000129556 -0.000050209 -0.000024236 42 1 -0.000004351 -0.000026342 -0.000008956 43 6 -0.000022930 -0.000009691 -0.000009811 44 1 -0.000001200 0.000030972 0.000023010 45 1 0.000012415 -0.000017516 0.000012936 46 6 -0.000071219 -0.000086769 -0.000010975 47 6 -0.000005057 -0.000042071 -0.000069442 48 1 -0.000047123 0.000026858 0.000034555 49 1 0.000022758 0.000004558 0.000010982 50 1 0.000003386 0.000003178 0.000021189 51 6 0.000123027 0.000043118 -0.000052416 52 1 -0.000010835 0.000054899 0.000023295 53 6 0.000020245 0.000003376 -0.000036567 54 1 -0.000007251 -0.000047323 0.000020107 55 1 -0.000007431 0.000063270 0.000036152 56 17 0.000001265 -0.000008947 0.000004152 57 1 0.000187460 0.000011176 0.000099648 58 1 0.000012405 0.000019355 -0.000110350 59 1 0.000279969 0.000583060 -0.000129361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613736 RMS 0.000114433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt482 Step number 1 out of a maximum of 20 Point Number: 482 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15172 NET REACTION COORDINATE UP TO THIS POINT = 75.27727 # OF POINTS ALONG THE PATH = 482 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871322 0.665129 0.609895 2 6 0 -2.873861 -0.603748 0.153441 3 6 0 -3.502982 -1.029562 -1.070239 4 6 0 -3.395668 -0.149157 -2.233963 5 6 0 -4.298440 1.090646 -1.871011 6 6 0 -3.876658 1.676037 -0.538973 7 1 0 -1.945531 -0.072114 -0.084766 8 1 0 -2.373234 0.215082 -2.363922 9 1 0 -3.752645 -0.616037 -3.153901 10 1 0 -4.178831 1.809044 -2.685765 11 1 0 -5.348779 0.786831 -1.867178 12 1 0 -2.878257 2.121701 -0.631494 13 6 0 -3.223190 1.286468 1.845556 14 1 0 -2.200058 1.614067 1.648897 15 1 0 -3.812669 2.165362 2.122681 16 1 0 -3.220553 0.607871 2.700864 17 6 0 -5.281069 0.191242 0.957169 18 1 0 -5.277753 -0.576687 1.734342 19 1 0 -5.840218 1.046706 1.344673 20 1 0 -5.838491 -0.196985 0.101305 21 6 0 -4.365013 -2.217060 -1.152088 22 1 0 -3.717221 -3.026520 -1.531177 23 1 0 -4.757092 -2.546482 -0.190735 24 1 0 -5.159464 -2.099937 -1.892929 25 6 0 -2.622860 -1.650977 1.247465 26 1 0 -3.369687 -1.575042 2.042344 27 1 0 -2.730675 -2.658017 0.835034 28 6 0 -1.216167 -1.524062 1.862698 29 1 0 -1.115900 -0.552770 2.355140 30 1 0 -1.140037 -2.281408 2.652798 31 6 0 0.754258 -0.691088 0.622425 32 1 0 0.577294 0.240692 1.162840 33 6 0 -0.084029 -1.709865 0.878699 34 6 0 0.034458 -3.082863 0.277551 35 1 0 -0.826594 -3.329550 -0.356234 36 1 0 0.928257 -3.202476 -0.332632 37 1 0 0.065672 -3.843282 1.066116 38 6 0 1.961998 -0.667696 -0.263514 39 1 0 1.859529 0.147782 -0.991497 40 7 0 -6.020276 4.084733 0.785153 41 1 0 -4.562966 2.485438 -0.250305 42 1 0 2.048195 -1.590530 -0.841809 43 6 0 3.252319 -0.426729 0.545218 44 1 0 3.127894 0.473585 1.155881 45 1 0 3.384078 -1.263868 1.242987 46 6 0 4.489730 -0.289479 -0.306515 47 6 0 4.894949 -1.517673 -1.072314 48 1 0 5.906365 -1.455740 -1.473634 49 1 0 4.852585 -2.398543 -0.422568 50 1 0 4.217289 -1.708512 -1.912589 51 6 0 5.153298 0.877432 -0.327033 52 1 0 4.786380 1.690971 0.295658 53 6 0 6.379911 1.193879 -1.104033 54 1 0 6.277085 2.138186 -1.639805 55 1 0 6.655486 0.418265 -1.814854 56 17 0 7.807315 1.418615 -0.009980 57 1 0 -6.925728 4.078343 0.327629 58 1 0 -6.204134 4.184910 1.777996 59 1 0 -5.560030 4.942971 0.494954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864461 0.0726230 0.0676385 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8164545683 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000071 -0.000009 -0.000038 Rot= 1.000000 -0.000016 -0.000008 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710139 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11199212D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73294710D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027991 0.000048682 0.000159483 2 6 -0.000114454 -0.000009969 -0.000075484 3 6 -0.000168412 -0.000214087 -0.000163255 4 6 0.000036531 -0.000023991 -0.000187900 5 6 0.000121549 0.000194862 -0.000092864 6 6 0.000608534 0.000045827 -0.000046583 7 1 0.000128446 0.000051884 0.000019107 8 1 -0.000134546 -0.000037240 0.000012272 9 1 0.000062345 0.000114002 0.000261435 10 1 -0.000051296 -0.000123537 0.000075784 11 1 -0.000004907 -0.000008236 -0.000021061 12 1 -0.000414276 -0.000267331 -0.000066581 13 6 -0.000162115 -0.000437086 0.000120818 14 1 0.000154256 0.000029383 0.000018156 15 1 -0.000083840 0.000066236 -0.000013313 16 1 0.000083582 0.000243452 -0.000194038 17 6 -0.000075420 -0.000003857 -0.000171245 18 1 0.000026941 -0.000012754 0.000022753 19 1 -0.000031863 -0.000019497 -0.000009159 20 1 0.000056433 0.000070220 0.000158015 21 6 0.000165371 0.000160774 -0.000079190 22 1 -0.000059483 0.000111781 0.000067220 23 1 -0.000033787 -0.000046942 0.000029704 24 1 0.000084828 -0.000004587 0.000057206 25 6 -0.000036655 0.000097161 0.000106768 26 1 0.000055518 -0.000035166 -0.000046835 27 1 -0.000023523 -0.000049256 0.000000469 28 6 0.000036010 0.000047197 0.000026701 29 1 -0.000012353 -0.000132490 -0.000038152 30 1 0.000031204 0.000043084 -0.000070113 31 6 0.000088700 0.000034022 -0.000079174 32 1 0.000009262 0.000072444 0.000034125 33 6 -0.000169665 -0.000047462 0.000121819 34 6 -0.000261022 -0.000164280 0.000418996 35 1 0.000117009 0.000016752 0.000054867 36 1 0.000163803 -0.000028604 -0.000216773 37 1 -0.000025600 0.000119318 -0.000230105 38 6 0.000019375 -0.000027269 -0.000030727 39 1 0.000009178 -0.000011234 0.000037384 40 7 0.000738620 0.000966398 -0.000273309 41 1 -0.000210117 0.000076660 0.000048876 42 1 0.000001220 0.000041718 0.000009394 43 6 0.000009841 0.000052087 -0.000004550 44 1 0.000003440 -0.000037701 -0.000009868 45 1 -0.000012878 -0.000002250 -0.000008674 46 6 0.000051385 0.000089961 -0.000001935 47 6 -0.000050256 -0.000114951 -0.000033995 48 1 -0.000125770 -0.000043471 0.000006117 49 1 0.000041216 0.000183923 -0.000162967 50 1 0.000167457 -0.000002240 0.000186430 51 6 -0.000142951 -0.000047584 0.000060583 52 1 -0.000001308 -0.000049966 -0.000012991 53 6 0.000014040 0.000003926 0.000042674 54 1 0.000006658 0.000070380 -0.000020351 55 1 0.000013754 -0.000103079 -0.000083951 56 17 0.000064173 0.000017300 0.000018437 57 1 -0.000243417 -0.000015638 -0.000154188 58 1 -0.000040271 -0.000044736 0.000160169 59 1 -0.000452506 -0.000902942 0.000263568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966398 RMS 0.000170817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt483 Step number 1 out of a maximum of 20 Point Number: 483 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15868 NET REACTION COORDINATE UP TO THIS POINT = 75.43595 # OF POINTS ALONG THE PATH = 483 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871779 0.664724 0.609534 2 6 0 -2.874046 -0.603971 0.153046 3 6 0 -3.502792 -1.030198 -1.070638 4 6 0 -3.395239 -0.150050 -2.234394 5 6 0 -4.297956 1.089819 -1.871721 6 6 0 -3.876291 1.675336 -0.539839 7 1 0 -1.945163 -0.072101 -0.084103 8 1 0 -2.373189 0.213964 -2.364814 9 1 0 -3.752800 -0.616855 -3.153286 10 1 0 -4.178846 1.807356 -2.686836 11 1 0 -5.348270 0.785478 -1.868079 12 1 0 -2.878846 2.119337 -0.633651 13 6 0 -3.223843 1.285982 1.844837 14 1 0 -2.200195 1.613598 1.648462 15 1 0 -3.813610 2.165482 2.120879 16 1 0 -3.220388 0.608956 2.700308 17 6 0 -5.281705 0.191336 0.956445 18 1 0 -5.278252 -0.575926 1.734255 19 1 0 -5.840987 1.047083 1.343476 20 1 0 -5.839338 -0.197211 0.101439 21 6 0 -4.365078 -2.216625 -1.151473 22 1 0 -3.717949 -3.026877 -1.529259 23 1 0 -4.758288 -2.545402 -0.190137 24 1 0 -5.158943 -2.099723 -1.892665 25 6 0 -2.623411 -1.650574 1.247976 26 1 0 -3.370364 -1.574650 2.042528 27 1 0 -2.731011 -2.658040 0.836105 28 6 0 -1.216829 -1.523498 1.863509 29 1 0 -1.116832 -0.553003 2.356820 30 1 0 -1.140258 -2.281445 2.652724 31 6 0 0.755906 -0.691202 0.625825 32 1 0 0.581668 0.239755 1.168935 33 6 0 -0.084907 -1.708797 0.879693 34 6 0 0.028670 -3.079687 0.272380 35 1 0 -0.822221 -3.310002 -0.381738 36 1 0 0.933382 -3.206046 -0.322073 37 1 0 0.033900 -3.846979 1.054696 38 6 0 1.962836 -0.668229 -0.261299 39 1 0 1.859148 0.146729 -0.989612 40 7 0 -6.021236 4.083180 0.788596 41 1 0 -4.564029 2.484460 -0.251520 42 1 0 2.048320 -1.591354 -0.839136 43 6 0 3.254008 -0.426122 0.545767 44 1 0 3.129528 0.474416 1.155862 45 1 0 3.386805 -1.262605 1.244043 46 6 0 4.490900 -0.288654 -0.306642 47 6 0 4.898468 -1.518076 -1.068603 48 1 0 5.901323 -1.448015 -1.487724 49 1 0 4.878415 -2.392804 -0.411202 50 1 0 4.209892 -1.725265 -1.894750 51 6 0 5.152910 0.878927 -0.328981 52 1 0 4.784791 1.692756 0.292373 53 6 0 6.380068 1.195397 -1.105528 54 1 0 6.278426 2.140682 -1.639970 55 1 0 6.654913 0.420163 -1.817541 56 17 0 7.807995 1.417578 -0.011161 57 1 0 -6.927037 4.073932 0.330488 58 1 0 -6.205014 4.183004 1.781710 59 1 0 -5.562070 4.938909 0.496878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866452 0.0726050 0.0676302 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8860090540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000071 0.000006 0.000001 Rot= 1.000000 -0.000034 -0.000008 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710104 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10963573D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73389968D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022911 0.000015443 -0.000188573 2 6 0.000134565 0.000021888 0.000134909 3 6 0.000074417 0.000166711 0.000094826 4 6 -0.000052353 0.000028184 0.000116156 5 6 -0.000140740 -0.000151905 0.000023960 6 6 -0.000544634 -0.000103430 0.000049683 7 1 -0.000092401 -0.000047252 -0.000016450 8 1 0.000099096 0.000024824 -0.000002363 9 1 -0.000043012 -0.000074160 -0.000179782 10 1 0.000019632 0.000074509 -0.000047280 11 1 0.000047882 0.000027425 0.000009531 12 1 0.000339189 0.000233336 0.000061163 13 6 0.000109368 0.000342058 -0.000138769 14 1 -0.000125070 -0.000006238 -0.000011035 15 1 0.000073214 -0.000113872 -0.000006449 16 1 -0.000048359 -0.000150982 0.000201039 17 6 0.000001624 0.000115866 0.000138870 18 1 -0.000007542 -0.000031053 0.000030088 19 1 0.000045757 -0.000052851 -0.000020255 20 1 -0.000027608 -0.000041519 -0.000104326 21 6 -0.000175574 -0.000163673 0.000038335 22 1 0.000036303 -0.000014287 -0.000002609 23 1 0.000057348 0.000038039 -0.000046574 24 1 -0.000024052 -0.000017962 -0.000056828 25 6 0.000022489 -0.000084682 -0.000055744 26 1 -0.000011113 0.000019543 0.000013110 27 1 0.000008121 0.000027626 0.000008318 28 6 -0.000045657 -0.000035423 -0.000030152 29 1 0.000013671 0.000085241 0.000032932 30 1 -0.000013104 -0.000042301 0.000037374 31 6 -0.000036843 -0.000064067 0.000081984 32 1 -0.000007378 -0.000049954 -0.000031150 33 6 0.000087015 0.000043165 -0.000036172 34 6 0.000056022 -0.000176394 -0.000353724 35 1 0.000238127 0.000010938 0.000205241 36 1 -0.000363449 0.000019626 0.000240964 37 1 0.000045742 0.000207224 -0.000157835 38 6 0.000018935 -0.000031391 0.000029878 39 1 0.000013940 0.000011873 -0.000009094 40 7 -0.000618511 -0.000774312 0.000115817 41 1 0.000193723 -0.000080189 -0.000027278 42 1 -0.000005142 0.000027005 -0.000004089 43 6 -0.000054535 -0.000025728 -0.000008473 44 1 0.000003813 0.000030963 0.000040069 45 1 -0.000015554 -0.000029803 0.000016953 46 6 -0.000027314 -0.000031859 -0.000017207 47 6 0.000017531 0.000281160 0.000059457 48 1 0.000299421 0.000042840 -0.000124612 49 1 -0.000036196 -0.000351354 0.000300208 50 1 -0.000243833 -0.000038601 -0.000254402 51 6 0.000110908 0.000072993 -0.000056562 52 1 -0.000015935 0.000039881 0.000029661 53 6 0.000013771 -0.000051531 -0.000047789 54 1 -0.000015408 -0.000005476 0.000004857 55 1 -0.000007256 0.000088036 0.000073393 56 17 -0.000024757 -0.000023880 -0.000026098 57 1 0.000268801 0.000038825 0.000151209 58 1 0.000019714 0.000048113 -0.000132079 59 1 0.000330277 0.000682792 -0.000146231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774312 RMS 0.000150694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt484 Step number 1 out of a maximum of 20 Point Number: 484 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15194 NET REACTION COORDINATE UP TO THIS POINT = 75.58789 # OF POINTS ALONG THE PATH = 484 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872487 0.665257 0.609156 2 6 0 -2.874210 -0.603630 0.154001 3 6 0 -3.502880 -1.030147 -1.069729 4 6 0 -3.395275 -0.150475 -2.233976 5 6 0 -4.298701 1.089212 -1.872330 6 6 0 -3.877747 1.675429 -0.540354 7 1 0 -1.945850 -0.071756 -0.083830 8 1 0 -2.372903 0.213988 -2.363767 9 1 0 -3.751773 -0.618142 -3.153619 10 1 0 -4.179015 1.807050 -2.687479 11 1 0 -5.348880 0.785093 -1.868788 12 1 0 -2.879534 2.121517 -0.632753 13 6 0 -3.224655 1.287327 1.844459 14 1 0 -2.201460 1.614720 1.647858 15 1 0 -3.814162 2.166500 2.120625 16 1 0 -3.222162 0.609394 2.700094 17 6 0 -5.282062 0.191254 0.956508 18 1 0 -5.278505 -0.576366 1.734039 19 1 0 -5.841490 1.046726 1.343575 20 1 0 -5.839315 -0.197524 0.100816 21 6 0 -4.365281 -2.217458 -1.151238 22 1 0 -3.717896 -3.027402 -1.529720 23 1 0 -4.757831 -2.546075 -0.189849 24 1 0 -5.159399 -2.100357 -1.892472 25 6 0 -2.623612 -1.650123 1.248892 26 1 0 -3.369602 -1.572605 2.044316 27 1 0 -2.733112 -2.657471 0.837624 28 6 0 -1.216416 -1.524477 1.863320 29 1 0 -1.115769 -0.554681 2.358411 30 1 0 -1.139595 -2.284066 2.651141 31 6 0 0.756806 -0.690426 0.627716 32 1 0 0.583390 0.238675 1.173980 33 6 0 -0.085086 -1.707818 0.878139 34 6 0 0.027685 -3.077304 0.267633 35 1 0 -0.831693 -3.314083 -0.371351 36 1 0 0.922451 -3.197242 -0.340701 37 1 0 0.051545 -3.843771 1.049562 38 6 0 1.963260 -0.664891 -0.260090 39 1 0 1.860864 0.154854 -0.983129 40 7 0 -6.020786 4.082325 0.788710 41 1 0 -4.564434 2.484641 -0.252206 42 1 0 2.045946 -1.584428 -0.843820 43 6 0 3.256151 -0.430468 0.546781 44 1 0 3.134519 0.466776 1.162472 45 1 0 3.387900 -1.271275 1.240041 46 6 0 4.492590 -0.290361 -0.306611 47 6 0 4.903742 -1.520471 -1.065516 48 1 0 5.896514 -1.439082 -1.508464 49 1 0 4.912000 -2.388961 -0.397216 50 1 0 4.199060 -1.747996 -1.873911 51 6 0 5.151599 0.879113 -0.329920 52 1 0 4.781080 1.692074 0.291360 53 6 0 6.377974 1.199359 -1.105969 54 1 0 6.275328 2.147231 -1.635578 55 1 0 6.652792 0.428045 -1.821734 56 17 0 7.807003 1.416556 -0.011914 57 1 0 -6.925812 4.075798 0.330338 58 1 0 -6.205563 4.181812 1.781448 59 1 0 -5.560802 4.940947 0.499492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866976 0.0726013 0.0676265 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7859453407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000057 0.000068 0.000067 Rot= 1.000000 -0.000034 -0.000010 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710146 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10948769D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73424838D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023710 0.000040910 0.000108771 2 6 -0.000124821 -0.000039241 -0.000116971 3 6 -0.000144960 -0.000221232 -0.000105368 4 6 0.000053088 -0.000006032 -0.000153477 5 6 0.000152016 0.000171525 -0.000026945 6 6 0.000613087 0.000065121 -0.000066482 7 1 0.000087126 0.000039590 0.000012670 8 1 -0.000136712 -0.000032630 0.000009483 9 1 0.000057072 0.000099293 0.000215581 10 1 -0.000036290 -0.000084894 0.000057061 11 1 -0.000049569 -0.000036227 -0.000021248 12 1 -0.000407265 -0.000269902 -0.000057587 13 6 -0.000131708 -0.000327582 0.000082925 14 1 0.000166193 0.000032359 0.000008339 15 1 -0.000086792 0.000065043 0.000008930 16 1 0.000068853 0.000187921 -0.000110322 17 6 -0.000097609 -0.000055998 -0.000153909 18 1 0.000016433 0.000005876 0.000007751 19 1 -0.000021878 -0.000009440 -0.000004787 20 1 0.000046503 0.000064475 0.000143977 21 6 0.000152424 0.000207758 -0.000090387 22 1 -0.000022439 0.000079237 0.000062232 23 1 -0.000049273 -0.000064253 0.000046199 24 1 0.000082002 -0.000002525 0.000077391 25 6 -0.000019123 0.000077061 0.000084500 26 1 0.000019990 -0.000023924 -0.000029512 27 1 -0.000001658 -0.000034288 -0.000011655 28 6 0.000031689 0.000010667 0.000019751 29 1 -0.000014240 -0.000056019 -0.000018821 30 1 0.000010452 0.000026720 -0.000023549 31 6 0.000045983 0.000041279 -0.000026782 32 1 -0.000005115 0.000029995 0.000018612 33 6 -0.000080511 -0.000060346 -0.000002475 34 6 -0.000111271 0.000247426 0.000208256 35 1 -0.000197983 -0.000023382 -0.000107666 36 1 0.000346381 -0.000047796 -0.000235388 37 1 0.000013721 -0.000145022 0.000137567 38 6 0.000029247 0.000037091 0.000032546 39 1 -0.000005872 0.000021187 -0.000018425 40 7 0.000704438 0.000921257 -0.000268339 41 1 -0.000213421 0.000089533 0.000050691 42 1 0.000004818 -0.000040918 -0.000003873 43 6 0.000026336 -0.000009549 -0.000009395 44 1 -0.000011535 -0.000014274 -0.000029564 45 1 0.000001089 -0.000009814 0.000003136 46 6 0.000013711 -0.000030410 0.000006036 47 6 0.000074870 -0.000324867 -0.000055518 48 1 -0.000358652 -0.000035687 0.000177021 49 1 0.000010375 0.000316666 -0.000318065 50 1 0.000272276 0.000090111 0.000236542 51 6 -0.000087959 -0.000033622 0.000033573 52 1 0.000009866 -0.000018825 0.000001284 53 6 -0.000007443 0.000101184 0.000031054 54 1 0.000017425 -0.000005510 -0.000001032 55 1 0.000011507 -0.000082540 -0.000064023 56 17 -0.000031245 -0.000005784 -0.000013618 57 1 -0.000247747 -0.000016785 -0.000143080 58 1 -0.000047490 -0.000049552 0.000163632 59 1 -0.000412101 -0.000850415 0.000242753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921257 RMS 0.000167312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt485 Step number 1 out of a maximum of 20 Point Number: 485 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15560 NET REACTION COORDINATE UP TO THIS POINT = 75.74349 # OF POINTS ALONG THE PATH = 485 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872201 0.665215 0.609548 2 6 0 -2.874114 -0.603501 0.153610 3 6 0 -3.502929 -1.030207 -1.069873 4 6 0 -3.395828 -0.150149 -2.233847 5 6 0 -4.298573 1.089762 -1.871643 6 6 0 -3.877020 1.675484 -0.539865 7 1 0 -1.945452 -0.071372 -0.083746 8 1 0 -2.373859 0.213789 -2.364604 9 1 0 -3.753478 -0.617319 -3.152481 10 1 0 -4.179330 1.807141 -2.686816 11 1 0 -5.348951 0.785326 -1.868334 12 1 0 -2.879822 2.119451 -0.633842 13 6 0 -3.224597 1.287057 1.844936 14 1 0 -2.200899 1.615212 1.648740 15 1 0 -3.815093 2.166017 2.121083 16 1 0 -3.220329 0.610197 2.700510 17 6 0 -5.282161 0.191277 0.956455 18 1 0 -5.278415 -0.575758 1.734589 19 1 0 -5.841996 1.046758 1.343101 20 1 0 -5.839507 -0.197910 0.101607 21 6 0 -4.364538 -2.216941 -1.150675 22 1 0 -3.717493 -3.026293 -1.530523 23 1 0 -4.756240 -2.547220 -0.189218 24 1 0 -5.159635 -2.099555 -1.890436 25 6 0 -2.623314 -1.649605 1.248991 26 1 0 -3.368322 -1.571056 2.045093 27 1 0 -2.734640 -2.657148 0.838491 28 6 0 -1.215339 -1.525391 1.862118 29 1 0 -1.114138 -0.556347 2.358358 30 1 0 -1.138091 -2.285787 2.649037 31 6 0 0.755818 -0.688923 0.624722 32 1 0 0.580597 0.240351 1.170147 33 6 0 -0.084394 -1.707579 0.876193 34 6 0 0.032450 -3.077644 0.268922 35 1 0 -0.844228 -3.332816 -0.339417 36 1 0 0.909463 -3.186154 -0.368570 37 1 0 0.095272 -3.839544 1.053729 38 6 0 1.963343 -0.662505 -0.261688 39 1 0 1.863977 0.160545 -0.981507 40 7 0 -6.021847 4.084107 0.788209 41 1 0 -4.564962 2.484458 -0.251366 42 1 0 2.045141 -1.580125 -0.848768 43 6 0 3.255659 -0.434369 0.547879 44 1 0 3.134916 0.460306 1.167321 45 1 0 3.385035 -1.278696 1.237331 46 6 0 4.492472 -0.292521 -0.304322 47 6 0 4.905211 -1.520673 -1.065292 48 1 0 5.900557 -1.439478 -1.499726 49 1 0 4.906883 -2.391760 -0.402450 50 1 0 4.207074 -1.741860 -1.879772 51 6 0 5.149942 0.877808 -0.327265 52 1 0 4.779221 1.689870 0.295051 53 6 0 6.375097 1.199863 -1.104874 54 1 0 6.271051 2.148289 -1.633215 55 1 0 6.649008 0.429356 -1.822263 56 17 0 7.805821 1.416722 -0.013013 57 1 0 -6.926203 4.078866 0.327148 58 1 0 -6.208446 4.183233 1.780950 59 1 0 -5.558773 4.938223 0.499110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866980 0.0726165 0.0676357 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8656801696 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000073 -0.000001 0.000038 Rot= 1.000000 -0.000026 -0.000013 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710177 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10989276D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73446107D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064844 -0.000069018 -0.000037124 2 6 0.000134922 0.000056750 0.000169234 3 6 0.000163173 0.000259441 0.000098544 4 6 -0.000090701 0.000002225 0.000139395 5 6 -0.000206333 -0.000204875 0.000013507 6 6 -0.000681193 -0.000089705 0.000053547 7 1 -0.000084786 -0.000055818 -0.000020608 8 1 0.000140592 0.000037949 -0.000001097 9 1 -0.000045670 -0.000084063 -0.000202468 10 1 0.000025676 0.000094685 -0.000069962 11 1 0.000100063 0.000050952 0.000035348 12 1 0.000462464 0.000311940 0.000052539 13 6 0.000222460 0.000309135 -0.000188730 14 1 -0.000243784 -0.000011350 -0.000033199 15 1 0.000091369 -0.000096877 -0.000017481 16 1 -0.000084185 -0.000183703 0.000200726 17 6 0.000101077 0.000085939 0.000193650 18 1 -0.000000916 -0.000001677 -0.000003865 19 1 0.000038537 -0.000010512 -0.000008413 20 1 -0.000027325 -0.000048782 -0.000136970 21 6 -0.000233616 -0.000238962 0.000089574 22 1 0.000030900 -0.000013109 -0.000021753 23 1 0.000058524 0.000060787 -0.000064547 24 1 -0.000029852 -0.000025590 -0.000093153 25 6 0.000016673 -0.000060245 -0.000058943 26 1 -0.000014067 0.000005632 0.000019495 27 1 0.000008914 0.000027591 0.000008256 28 6 0.000000206 -0.000014081 -0.000019773 29 1 0.000007784 0.000012542 0.000000453 30 1 -0.000006152 -0.000010299 0.000002149 31 6 -0.000021464 0.000017942 -0.000027901 32 1 0.000009826 0.000031577 0.000007457 33 6 0.000056265 0.000111057 0.000003965 34 6 0.000147971 -0.000191539 -0.000246337 35 1 0.000122153 0.000005839 0.000034001 36 1 -0.000250950 0.000036518 0.000177576 37 1 -0.000035889 -0.000010024 0.000005634 38 6 -0.000053805 0.000023195 -0.000054330 39 1 -0.000009607 -0.000045138 0.000031715 40 7 -0.000775105 -0.000989875 0.000238375 41 1 0.000221530 -0.000098964 -0.000064149 42 1 0.000004815 0.000036468 0.000019512 43 6 0.000019929 -0.000057302 0.000027326 44 1 -0.000000732 0.000026667 0.000009942 45 1 0.000004302 0.000029784 -0.000008044 46 6 0.000037820 0.000056296 0.000027289 47 6 -0.000059495 0.000260482 0.000054655 48 1 0.000333229 0.000008094 -0.000155636 49 1 -0.000065923 -0.000258765 0.000235361 50 1 -0.000196031 -0.000067542 -0.000210525 51 6 0.000025226 0.000007506 0.000015694 52 1 0.000001339 -0.000006755 -0.000008779 53 6 -0.000048027 -0.000036375 -0.000002613 54 1 -0.000002032 -0.000011627 -0.000001366 55 1 -0.000010084 0.000053690 0.000056309 56 17 -0.000027708 -0.000014353 -0.000014051 57 1 0.000279170 0.000011676 0.000170808 58 1 0.000029544 0.000040152 -0.000209490 59 1 0.000473827 0.000934415 -0.000210731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989875 RMS 0.000175527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt486 Step number 1 out of a maximum of 20 Point Number: 486 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15499 NET REACTION COORDINATE UP TO THIS POINT = 75.89849 # OF POINTS ALONG THE PATH = 486 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871943 0.665069 0.610310 2 6 0 -2.874037 -0.603317 0.154015 3 6 0 -3.503388 -1.029313 -1.069710 4 6 0 -3.396843 -0.149014 -2.233560 5 6 0 -4.299831 1.090548 -1.870647 6 6 0 -3.877976 1.675892 -0.538538 7 1 0 -1.945718 -0.071612 -0.084329 8 1 0 -2.374535 0.215402 -2.363926 9 1 0 -3.754089 -0.616182 -3.153062 10 1 0 -4.180672 1.808855 -2.685388 11 1 0 -5.349946 0.786614 -1.866460 12 1 0 -2.879765 2.122085 -0.631229 13 6 0 -3.223330 1.286546 1.845233 14 1 0 -2.200611 1.614681 1.647991 15 1 0 -3.813376 2.164919 2.122776 16 1 0 -3.219379 0.608091 2.700466 17 6 0 -5.281082 0.191080 0.958520 18 1 0 -5.276889 -0.576318 1.736139 19 1 0 -5.840649 1.046470 1.345562 20 1 0 -5.838497 -0.197972 0.103131 21 6 0 -4.365133 -2.217076 -1.151775 22 1 0 -3.717510 -3.025548 -1.532904 23 1 0 -4.755881 -2.547745 -0.190358 24 1 0 -5.160455 -2.099231 -1.891718 25 6 0 -2.622632 -1.650302 1.248218 26 1 0 -3.367516 -1.572790 2.044630 27 1 0 -2.733537 -2.657395 0.836764 28 6 0 -1.214608 -1.525769 1.861140 29 1 0 -1.113507 -0.556550 2.356944 30 1 0 -1.137208 -2.285783 2.648333 31 6 0 0.754283 -0.688600 0.620793 32 1 0 0.576843 0.242290 1.162953 33 6 0 -0.083502 -1.708411 0.875536 34 6 0 0.037202 -3.081472 0.274672 35 1 0 -0.843751 -3.347268 -0.323302 36 1 0 0.908612 -3.186825 -0.370613 37 1 0 0.113379 -3.838061 1.064382 38 6 0 1.962744 -0.662605 -0.264190 39 1 0 1.863624 0.159089 -0.985352 40 7 0 -6.022552 4.083738 0.785922 41 1 0 -4.564593 2.484948 -0.249611 42 1 0 2.046498 -1.581011 -0.849569 43 6 0 3.253924 -0.432203 0.546755 44 1 0 3.132152 0.463658 1.164445 45 1 0 3.382967 -1.275158 1.237887 46 6 0 4.491439 -0.291419 -0.304582 47 6 0 4.900785 -1.518790 -1.069450 48 1 0 5.907595 -1.450359 -1.481407 49 1 0 4.872566 -2.396884 -0.415470 50 1 0 4.216984 -1.720284 -1.901778 51 6 0 5.150969 0.877609 -0.325193 52 1 0 4.781787 1.689289 0.298344 53 6 0 6.375874 1.198047 -1.103376 54 1 0 6.271775 2.145271 -1.633889 55 1 0 6.649412 0.425852 -1.818988 56 17 0 7.806792 1.416922 -0.012125 57 1 0 -6.926757 4.079560 0.325825 58 1 0 -6.209078 4.183408 1.778334 59 1 0 -5.559671 4.941413 0.498024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866297 0.0726175 0.0676336 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7828163300 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000002 -0.000008 -0.000017 Rot= 1.000000 -0.000030 -0.000018 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710147 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11188401D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73407067D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094696 0.000065308 0.000069525 2 6 -0.000152002 -0.000067682 -0.000181501 3 6 -0.000140959 -0.000263134 -0.000066890 4 6 0.000086452 0.000028550 -0.000100226 5 6 0.000211425 0.000175949 0.000035355 6 6 0.000625094 0.000136145 -0.000107682 7 1 0.000073992 0.000055138 0.000011486 8 1 -0.000128404 -0.000025960 0.000001265 9 1 0.000047517 0.000069713 0.000166285 10 1 -0.000027980 -0.000064951 0.000033209 11 1 -0.000120333 -0.000061754 -0.000028468 12 1 -0.000444644 -0.000288022 -0.000066730 13 6 -0.000156776 -0.000312629 0.000221790 14 1 0.000223403 0.000078287 -0.000012744 15 1 -0.000052644 0.000089251 0.000017477 16 1 0.000052789 0.000179836 -0.000119772 17 6 -0.000165776 -0.000067463 -0.000186893 18 1 -0.000001474 -0.000039501 0.000045281 19 1 -0.000014175 -0.000008504 0.000000518 20 1 0.000004382 0.000036074 0.000125140 21 6 0.000139639 0.000267560 -0.000087323 22 1 -0.000018873 0.000046945 0.000052277 23 1 -0.000062939 -0.000060936 0.000030181 24 1 0.000111258 -0.000016381 0.000113967 25 6 0.000006281 0.000030462 0.000035558 26 1 0.000007457 -0.000003955 -0.000013399 27 1 -0.000006816 -0.000022855 -0.000006674 28 6 -0.000012113 -0.000009154 -0.000015275 29 1 -0.000000450 0.000040309 0.000014578 30 1 -0.000009374 -0.000023725 0.000034485 31 6 0.000004062 0.000026809 -0.000005319 32 1 -0.000011792 -0.000042538 -0.000008725 33 6 -0.000044440 -0.000155361 -0.000018514 34 6 -0.000007192 -0.000178051 0.000110677 35 1 0.000279149 0.000100752 0.000158948 36 1 -0.000132893 -0.000053019 0.000109150 37 1 -0.000038461 0.000250478 -0.000352053 38 6 0.000022538 0.000021078 0.000019794 39 1 -0.000001068 0.000028284 -0.000031470 40 7 0.000752289 0.001018541 -0.000262728 41 1 -0.000203283 0.000074531 0.000039047 42 1 -0.000001355 -0.000047348 -0.000022792 43 6 -0.000014976 0.000027190 -0.000016755 44 1 -0.000006148 -0.000025685 -0.000025701 45 1 0.000006094 -0.000003503 -0.000004423 46 6 -0.000074549 -0.000108847 -0.000007523 47 6 0.000084818 -0.000092180 -0.000010732 48 1 -0.000184121 0.000033525 0.000102673 49 1 0.000052883 0.000084926 -0.000068744 50 1 -0.000000209 0.000031365 0.000025561 51 6 0.000052955 -0.000000846 -0.000007764 52 1 0.000000632 0.000048191 0.000021433 53 6 0.000062585 -0.000005606 0.000002942 54 1 0.000020606 -0.000001793 0.000003168 55 1 0.000000478 0.000016576 0.000004088 56 17 -0.000040106 0.000003152 -0.000029140 57 1 -0.000203460 -0.000003077 -0.000148216 58 1 -0.000043544 -0.000064290 0.000154313 59 1 -0.000500148 -0.000946178 0.000254005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018541 RMS 0.000170218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt487 Step number 1 out of a maximum of 20 Point Number: 487 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15241 NET REACTION COORDINATE UP TO THIS POINT = 76.05089 # OF POINTS ALONG THE PATH = 487 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871659 0.664538 0.610722 2 6 0 -2.873720 -0.603909 0.152999 3 6 0 -3.503178 -1.029487 -1.070458 4 6 0 -3.396633 -0.148269 -2.233611 5 6 0 -4.299537 1.091130 -1.869770 6 6 0 -3.877232 1.675924 -0.537854 7 1 0 -1.945277 -0.071439 -0.084524 8 1 0 -2.374709 0.216127 -2.364262 9 1 0 -3.754360 -0.614646 -3.152806 10 1 0 -4.180999 1.809325 -2.684420 11 1 0 -5.349878 0.786523 -1.865911 12 1 0 -2.880078 2.120227 -0.632019 13 6 0 -3.223466 1.285398 1.846432 14 1 0 -2.199998 1.613974 1.649798 15 1 0 -3.813715 2.164058 2.123781 16 1 0 -3.219031 0.607621 2.701421 17 6 0 -5.281532 0.190033 0.957792 18 1 0 -5.277704 -0.577949 1.735128 19 1 0 -5.840954 1.045143 1.345734 20 1 0 -5.839210 -0.198153 0.102683 21 6 0 -4.364592 -2.216365 -1.151933 22 1 0 -3.717179 -3.025192 -1.532449 23 1 0 -4.755991 -2.547466 -0.190691 24 1 0 -5.159702 -2.098743 -1.891594 25 6 0 -2.622071 -1.651176 1.246991 26 1 0 -3.368263 -1.575443 2.042320 27 1 0 -2.730613 -2.658303 0.834685 28 6 0 -1.215063 -1.524773 1.861716 29 1 0 -1.114722 -0.554044 2.355000 30 1 0 -1.138662 -2.282780 2.651108 31 6 0 0.753602 -0.689535 0.619736 32 1 0 0.574930 0.242806 1.158816 33 6 0 -0.082893 -1.709672 0.877751 34 6 0 0.038472 -3.083103 0.278633 35 1 0 -0.829621 -3.338357 -0.340087 36 1 0 0.922731 -3.196808 -0.346152 37 1 0 0.088639 -3.841336 1.066470 38 6 0 1.962083 -0.665242 -0.265275 39 1 0 1.861310 0.152241 -0.991160 40 7 0 -6.022788 4.084517 0.786400 41 1 0 -4.564987 2.484734 -0.248558 42 1 0 2.048137 -1.586691 -0.845756 43 6 0 3.251882 -0.427698 0.545361 44 1 0 3.127644 0.471179 1.157919 45 1 0 3.381998 -1.266671 1.241109 46 6 0 4.489817 -0.289553 -0.305188 47 6 0 4.895757 -1.516589 -1.072503 48 1 0 5.910952 -1.457440 -1.464748 49 1 0 4.843867 -2.400125 -0.427147 50 1 0 4.224420 -1.700548 -1.919674 51 6 0 5.152797 0.877670 -0.325171 52 1 0 4.786239 1.690805 0.298356 53 6 0 6.378604 1.194591 -1.103511 54 1 0 6.275464 2.139617 -1.638083 55 1 0 6.652685 0.419532 -1.815710 56 17 0 7.807796 1.417664 -0.011498 57 1 0 -6.927804 4.078301 0.326864 58 1 0 -6.207839 4.184017 1.779377 59 1 0 -5.561075 4.939009 0.495995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865820 0.0726157 0.0676333 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8347560518 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000077 -0.000033 -0.000071 Rot= 1.000000 -0.000008 -0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709988 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11221401D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73322963D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092953 -0.000069480 -0.000010909 2 6 0.000145838 0.000113603 0.000166254 3 6 0.000132289 0.000259366 0.000043532 4 6 -0.000085544 -0.000003885 0.000049885 5 6 -0.000183296 -0.000170923 -0.000043027 6 6 -0.000588802 -0.000138711 0.000083542 7 1 -0.000090251 -0.000074994 -0.000010895 8 1 0.000077625 0.000012473 0.000003351 9 1 -0.000027501 -0.000036800 -0.000109192 10 1 0.000017391 0.000053318 -0.000047747 11 1 0.000114280 0.000047370 0.000022367 12 1 0.000410280 0.000259545 0.000052686 13 6 0.000178095 0.000196487 -0.000206738 14 1 -0.000231538 -0.000037346 -0.000000105 15 1 0.000046338 -0.000066588 -0.000021974 16 1 -0.000040749 -0.000130391 0.000144961 17 6 0.000168146 0.000075301 0.000218935 18 1 0.000030135 0.000045654 -0.000050302 19 1 -0.000006029 -0.000003237 -0.000012487 20 1 -0.000028396 -0.000032105 -0.000120142 21 6 -0.000151466 -0.000221082 0.000041986 22 1 0.000009273 0.000000479 -0.000004787 23 1 0.000049670 0.000051616 -0.000032920 24 1 -0.000049202 -0.000023489 -0.000095755 25 6 -0.000019262 -0.000027139 -0.000019790 26 1 -0.000005275 0.000009643 0.000002668 27 1 0.000006443 0.000017227 0.000009453 28 6 0.000021521 0.000000303 0.000030720 29 1 -0.000009645 -0.000057694 -0.000008390 30 1 0.000012018 0.000035585 -0.000039991 31 6 -0.000056658 -0.000075648 0.000014792 32 1 0.000007663 0.000012822 0.000021023 33 6 0.000085079 0.000146201 0.000014663 34 6 0.000065376 0.000397385 -0.000023476 35 1 -0.000448198 -0.000127125 -0.000326342 36 1 0.000307311 0.000027369 -0.000209909 37 1 0.000017209 -0.000380283 0.000517065 38 6 -0.000023674 -0.000045564 -0.000029705 39 1 -0.000003671 -0.000004445 0.000026744 40 7 -0.000680616 -0.000922553 0.000235974 41 1 0.000178682 -0.000098019 -0.000040720 42 1 -0.000000404 0.000018043 0.000004032 43 6 -0.000016342 0.000022325 -0.000013213 44 1 0.000010553 0.000038163 0.000049464 45 1 -0.000000981 -0.000026241 0.000018861 46 6 0.000055977 0.000117936 -0.000024501 47 6 -0.000130636 -0.000154464 -0.000189712 48 1 -0.000147766 -0.000053723 0.000000617 49 1 0.000042415 0.000202464 -0.000153847 50 1 0.000242611 -0.000009083 0.000295752 51 6 -0.000047185 0.000008219 0.000041358 52 1 -0.000003061 -0.000082474 -0.000050321 53 6 -0.000012937 -0.000012483 0.000035726 54 1 -0.000014321 0.000022046 -0.000009288 55 1 -0.000001007 -0.000036351 -0.000030887 56 17 0.000077071 0.000009525 0.000035009 57 1 0.000195227 -0.000008661 0.000133829 58 1 0.000029916 0.000046707 -0.000196043 59 1 0.000462934 0.000883808 -0.000182134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922553 RMS 0.000173170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt488 Step number 1 out of a maximum of 20 Point Number: 488 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15423 NET REACTION COORDINATE UP TO THIS POINT = 76.20513 # OF POINTS ALONG THE PATH = 488 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871621 0.664303 0.610520 2 6 0 -2.873727 -0.603613 0.153479 3 6 0 -3.503056 -1.029293 -1.070357 4 6 0 -3.396387 -0.148935 -2.234030 5 6 0 -4.299360 1.090391 -1.870603 6 6 0 -3.877527 1.675364 -0.538296 7 1 0 -1.945430 -0.071969 -0.084629 8 1 0 -2.374240 0.215537 -2.364363 9 1 0 -3.753739 -0.615685 -3.153511 10 1 0 -4.180403 1.808893 -2.685226 11 1 0 -5.349448 0.786208 -1.866417 12 1 0 -2.879285 2.121353 -0.630952 13 6 0 -3.222999 1.285342 1.845597 14 1 0 -2.200117 1.613104 1.648532 15 1 0 -3.812507 2.164259 2.122851 16 1 0 -3.219533 0.606970 2.700740 17 6 0 -5.280722 0.190307 0.958502 18 1 0 -5.276403 -0.577291 1.735807 19 1 0 -5.840276 1.045673 1.345884 20 1 0 -5.838319 -0.198370 0.102992 21 6 0 -4.365131 -2.216750 -1.152006 22 1 0 -3.717574 -3.026332 -1.530788 23 1 0 -4.757271 -2.545792 -0.190573 24 1 0 -5.159471 -2.099694 -1.893108 25 6 0 -2.622424 -1.651113 1.247277 26 1 0 -3.369253 -1.576038 2.042112 27 1 0 -2.729643 -2.658126 0.834430 28 6 0 -1.215720 -1.523958 1.862535 29 1 0 -1.115876 -0.553314 2.355695 30 1 0 -1.139035 -2.281651 2.651969 31 6 0 0.754785 -0.690262 0.622970 32 1 0 0.578411 0.241285 1.164175 33 6 0 -0.083671 -1.709023 0.878658 34 6 0 0.033798 -3.081545 0.275562 35 1 0 -0.819295 -3.319854 -0.372805 36 1 0 0.936046 -3.206115 -0.322403 37 1 0 0.047221 -3.844988 1.062233 38 6 0 1.962123 -0.666834 -0.263443 39 1 0 1.859185 0.148730 -0.991126 40 7 0 -6.022854 4.082272 0.787704 41 1 0 -4.564220 2.484299 -0.249329 42 1 0 2.047846 -1.589501 -0.841966 43 6 0 3.252807 -0.425972 0.544792 44 1 0 3.128575 0.474290 1.155607 45 1 0 3.384673 -1.263154 1.242491 46 6 0 4.490066 -0.288454 -0.307179 47 6 0 4.895517 -1.516726 -1.072512 48 1 0 5.903164 -1.452017 -1.481471 49 1 0 4.862085 -2.395272 -0.420463 50 1 0 4.213454 -1.713657 -1.906577 51 6 0 5.153293 0.878424 -0.327242 52 1 0 4.785965 1.691236 0.295627 53 6 0 6.379912 1.195077 -1.104270 54 1 0 6.277641 2.140135 -1.639001 55 1 0 6.654372 0.419658 -1.816199 56 17 0 7.808577 1.417667 -0.010954 57 1 0 -6.928371 4.074128 0.330175 58 1 0 -6.206942 4.182427 1.780480 59 1 0 -5.563840 4.941303 0.497505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866620 0.0726056 0.0676304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8553906781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000048 -0.000011 -0.000018 Rot= 1.000000 -0.000014 -0.000005 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710013 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11052194D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73349713D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136494 0.000109431 -0.000073088 2 6 -0.000192676 -0.000161747 -0.000146356 3 6 -0.000145117 -0.000285289 -0.000037362 4 6 0.000075402 0.000022460 -0.000043904 5 6 0.000143795 0.000175801 0.000068244 6 6 0.000574871 0.000119659 -0.000082620 7 1 0.000129679 0.000096687 0.000007376 8 1 -0.000044274 0.000003201 -0.000005362 9 1 0.000016702 0.000015555 0.000079895 10 1 -0.000025744 -0.000062108 0.000052270 11 1 -0.000101232 -0.000039559 -0.000030161 12 1 -0.000423482 -0.000252066 -0.000051548 13 6 -0.000162739 -0.000164194 0.000156335 14 1 0.000223835 0.000064851 -0.000010576 15 1 -0.000051802 0.000035389 0.000021375 16 1 0.000041087 0.000134527 -0.000059949 17 6 -0.000236677 -0.000004488 -0.000218459 18 1 -0.000027413 -0.000073734 0.000084505 19 1 0.000024419 -0.000058786 -0.000010967 20 1 0.000030650 0.000045357 0.000152634 21 6 0.000075384 0.000229368 -0.000108826 22 1 0.000005242 0.000045447 0.000045912 23 1 -0.000048824 -0.000063862 0.000036545 24 1 0.000109878 -0.000013794 0.000115161 25 6 0.000042232 -0.000013482 0.000004765 26 1 0.000019566 -0.000006910 -0.000014169 27 1 -0.000011624 -0.000022833 0.000002053 28 6 -0.000053558 -0.000002379 -0.000035303 29 1 0.000012904 0.000054883 0.000016387 30 1 0.000000087 -0.000051511 0.000024806 31 6 0.000103019 0.000051786 -0.000019398 32 1 0.000003791 0.000010118 0.000000046 33 6 -0.000111640 -0.000164778 0.000027245 34 6 -0.000123260 -0.000349130 0.000123239 35 1 0.000254273 0.000066474 0.000237557 36 1 -0.000195413 0.000031170 0.000111729 37 1 0.000027065 0.000337677 -0.000436438 38 6 0.000045682 -0.000014813 0.000032229 39 1 0.000018620 0.000025314 -0.000014121 40 7 0.000737552 0.001025700 -0.000313114 41 1 -0.000185567 0.000110361 0.000048986 42 1 -0.000004137 0.000013792 -0.000008052 43 6 -0.000016764 0.000039720 -0.000000988 44 1 -0.000001318 -0.000052140 -0.000013139 45 1 -0.000003819 -0.000005368 -0.000012376 46 6 -0.000084867 -0.000106199 0.000005156 47 6 0.000083904 0.000221075 0.000139488 48 1 0.000184988 0.000047620 -0.000069668 49 1 0.000002933 -0.000239822 0.000207118 50 1 -0.000241986 -0.000029804 -0.000254532 51 6 0.000094536 -0.000007350 -0.000085344 52 1 -0.000022073 0.000132945 0.000086591 53 6 0.000076332 -0.000065060 -0.000072361 54 1 0.000004303 0.000007892 0.000009891 55 1 -0.000002269 0.000076474 0.000048811 56 17 -0.000044209 -0.000012598 -0.000026458 57 1 -0.000171921 0.000020442 -0.000140312 58 1 -0.000044462 -0.000057416 0.000191253 59 1 -0.000520363 -0.000989953 0.000257351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025700 RMS 0.000178649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt489 Step number 1 out of a maximum of 20 Point Number: 489 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15425 NET REACTION COORDINATE UP TO THIS POINT = 76.35937 # OF POINTS ALONG THE PATH = 489 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872450 0.664385 0.610189 2 6 0 -2.873915 -0.604387 0.153285 3 6 0 -3.502952 -1.030198 -1.070256 4 6 0 -3.395778 -0.149204 -2.233567 5 6 0 -4.299307 1.090062 -1.870585 6 6 0 -3.877746 1.675490 -0.538763 7 1 0 -1.945377 -0.071511 -0.083586 8 1 0 -2.373722 0.215569 -2.363599 9 1 0 -3.752711 -0.616082 -3.152974 10 1 0 -4.180443 1.808019 -2.685459 11 1 0 -5.349515 0.785206 -1.867143 12 1 0 -2.880642 2.120080 -0.632653 13 6 0 -3.224742 1.285644 1.845943 14 1 0 -2.201224 1.613911 1.649587 15 1 0 -3.814931 2.164583 2.122610 16 1 0 -3.221145 0.607870 2.701001 17 6 0 -5.282320 0.189701 0.956930 18 1 0 -5.278570 -0.578051 1.734513 19 1 0 -5.841931 1.044878 1.344365 20 1 0 -5.839724 -0.198843 0.101827 21 6 0 -4.364897 -2.216863 -1.151758 22 1 0 -3.717612 -3.026299 -1.531328 23 1 0 -4.757234 -2.547094 -0.190564 24 1 0 -5.159381 -2.099377 -1.892038 25 6 0 -2.622753 -1.651214 1.247792 26 1 0 -3.369208 -1.574980 2.042853 27 1 0 -2.731201 -2.658533 0.835939 28 6 0 -1.216090 -1.524691 1.863199 29 1 0 -1.116097 -0.554610 2.357757 30 1 0 -1.139577 -2.283795 2.651515 31 6 0 0.755757 -0.689557 0.625718 32 1 0 0.580613 0.240733 1.169726 33 6 0 -0.083990 -1.708321 0.879129 34 6 0 0.031993 -3.079150 0.272265 35 1 0 -0.826525 -3.318613 -0.367037 36 1 0 0.927674 -3.198434 -0.335408 37 1 0 0.056688 -3.844174 1.055198 38 6 0 1.962389 -0.663988 -0.261856 39 1 0 1.860069 0.155818 -0.984853 40 7 0 -6.022246 4.083198 0.788563 41 1 0 -4.565672 2.484352 -0.249986 42 1 0 2.045233 -1.583562 -0.845579 43 6 0 3.255098 -0.429758 0.545405 44 1 0 3.133172 0.467035 1.161426 45 1 0 3.386848 -1.270919 1.238171 46 6 0 4.491474 -0.289549 -0.307701 47 6 0 4.900150 -1.518177 -1.070289 48 1 0 5.895243 -1.439547 -1.507637 49 1 0 4.900773 -2.389834 -0.406849 50 1 0 4.198713 -1.737833 -1.883433 51 6 0 5.152491 0.878879 -0.328923 52 1 0 4.784057 1.691657 0.294203 53 6 0 6.378893 1.198528 -1.105469 54 1 0 6.276236 2.146034 -1.635754 55 1 0 6.653718 0.426767 -1.820777 56 17 0 7.807768 1.416785 -0.011679 57 1 0 -6.927165 4.077140 0.328734 58 1 0 -6.207413 4.182383 1.781560 59 1 0 -5.560351 4.937694 0.498552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866544 0.0725979 0.0676236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7593970795 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000021 0.000049 0.000023 Rot= 1.000000 -0.000031 -0.000009 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710252 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10922334D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73436281D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093131 -0.000038249 -0.000049496 2 6 0.000190597 0.000187394 0.000169498 3 6 0.000124701 0.000266921 0.000036105 4 6 -0.000021124 -0.000009768 -0.000007147 5 6 -0.000127499 -0.000146226 -0.000113009 6 6 -0.000543398 -0.000179840 0.000121250 7 1 -0.000162743 -0.000129845 -0.000023261 8 1 -0.000033765 -0.000034781 0.000011971 9 1 -0.000008625 0.000019156 -0.000041497 10 1 0.000001059 0.000032970 -0.000032623 11 1 0.000079542 0.000035986 0.000020852 12 1 0.000391080 0.000231635 0.000056760 13 6 0.000106783 0.000135325 -0.000199487 14 1 -0.000168234 -0.000034815 0.000012230 15 1 0.000040241 -0.000087360 -0.000020868 16 1 -0.000009610 -0.000075445 0.000142300 17 6 0.000180140 0.000068062 0.000214142 18 1 0.000027390 0.000057218 -0.000052251 19 1 -0.000018093 0.000010646 0.000005689 20 1 -0.000027140 -0.000033410 -0.000133101 21 6 -0.000068764 -0.000210550 0.000070069 22 1 -0.000008588 0.000024560 0.000023812 23 1 0.000067518 0.000045070 -0.000048560 24 1 -0.000071085 -0.000003078 -0.000113564 25 6 -0.000061075 0.000005886 0.000035133 26 1 -0.000008315 -0.000004813 -0.000011920 27 1 0.000019195 0.000009571 -0.000004014 28 6 0.000048743 -0.000011853 0.000045144 29 1 -0.000021151 -0.000030119 -0.000006654 30 1 0.000002240 0.000036820 -0.000019110 31 6 -0.000105231 -0.000076471 0.000115354 32 1 -0.000016276 -0.000062824 -0.000032988 33 6 0.000126734 0.000116345 -0.000062999 34 6 -0.000024077 0.000356557 -0.000167509 35 1 -0.000144548 -0.000044120 -0.000087744 36 1 0.000171462 -0.000048192 -0.000125964 37 1 0.000022569 -0.000196782 0.000304383 38 6 0.000011934 -0.000001675 0.000030112 39 1 0.000005335 0.000005663 -0.000012420 40 7 -0.000709595 -0.000944811 0.000227630 41 1 0.000172318 -0.000127535 -0.000026614 42 1 0.000000986 -0.000017666 -0.000000410 43 6 -0.000016503 -0.000058524 -0.000035347 44 1 0.000003553 0.000067898 0.000025361 45 1 -0.000017490 -0.000031911 0.000031870 46 6 0.000100597 0.000085452 -0.000045716 47 6 -0.000031044 -0.000149007 -0.000103655 48 1 -0.000135824 -0.000012353 0.000074034 49 1 -0.000006240 0.000105898 -0.000118133 50 1 0.000181818 0.000048887 0.000152042 51 6 -0.000083742 0.000046540 0.000064891 52 1 0.000020389 -0.000146549 -0.000079694 53 6 -0.000066279 0.000103248 0.000067468 54 1 -0.000003540 -0.000006257 -0.000005902 55 1 -0.000003306 -0.000080826 -0.000049586 56 17 0.000005920 -0.000015410 0.000010100 57 1 0.000229563 0.000001115 0.000167275 58 1 0.000015682 0.000042902 -0.000210816 59 1 0.000467945 0.000903343 -0.000193414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944811 RMS 0.000160827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt490 Step number 1 out of a maximum of 20 Point Number: 490 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15472 NET REACTION COORDINATE UP TO THIS POINT = 76.51409 # OF POINTS ALONG THE PATH = 490 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872455 0.664629 0.610327 2 6 0 -2.873895 -0.602999 0.154678 3 6 0 -3.502568 -1.029588 -1.069242 4 6 0 -3.396009 -0.149853 -2.233421 5 6 0 -4.299204 1.089595 -1.871128 6 6 0 -3.878111 1.675037 -0.538728 7 1 0 -1.945827 -0.071410 -0.083633 8 1 0 -2.374024 0.214399 -2.363951 9 1 0 -3.753259 -0.617125 -3.152529 10 1 0 -4.179906 1.807701 -2.685928 11 1 0 -5.349330 0.785399 -1.867471 12 1 0 -2.879972 2.121175 -0.631086 13 6 0 -3.224695 1.286464 1.845551 14 1 0 -2.201722 1.614724 1.649048 15 1 0 -3.815081 2.164849 2.122372 16 1 0 -3.220718 0.608617 2.700986 17 6 0 -5.281647 0.190250 0.957858 18 1 0 -5.277433 -0.576913 1.735658 19 1 0 -5.841973 1.045491 1.344421 20 1 0 -5.838575 -0.199337 0.102253 21 6 0 -4.363836 -2.217507 -1.151001 22 1 0 -3.716150 -3.026326 -1.531001 23 1 0 -4.755098 -2.547646 -0.189633 24 1 0 -5.158853 -2.100269 -1.891459 25 6 0 -2.622741 -1.649674 1.249357 26 1 0 -3.367681 -1.571872 2.045620 27 1 0 -2.733638 -2.656900 0.838147 28 6 0 -1.214586 -1.525307 1.862247 29 1 0 -1.113590 -0.556184 2.358412 30 1 0 -1.137208 -2.285609 2.649235 31 6 0 0.755382 -0.688057 0.623922 32 1 0 0.579454 0.241279 1.168833 33 6 0 -0.083723 -1.707258 0.876033 34 6 0 0.034068 -3.077875 0.269796 35 1 0 -0.842147 -3.334410 -0.338118 36 1 0 0.910790 -3.186541 -0.367541 37 1 0 0.097439 -3.838812 1.055733 38 6 0 1.962553 -0.661304 -0.262994 39 1 0 1.863001 0.162142 -0.982278 40 7 0 -6.022629 4.082209 0.788129 41 1 0 -4.565189 2.483756 -0.250246 42 1 0 2.043821 -1.578636 -0.850644 43 6 0 3.255426 -0.433975 0.546020 44 1 0 3.135333 0.460539 1.166087 45 1 0 3.384863 -1.278753 1.234966 46 6 0 4.492077 -0.291720 -0.306571 47 6 0 4.903351 -1.519233 -1.069444 48 1 0 5.898166 -1.437942 -1.506194 49 1 0 4.906094 -2.390932 -0.406541 50 1 0 4.203092 -1.740160 -1.882654 51 6 0 5.150147 0.878136 -0.327264 52 1 0 4.779408 1.688720 0.296340 53 6 0 6.375225 1.201013 -1.104199 54 1 0 6.271461 2.150101 -1.631416 55 1 0 6.648675 0.431142 -1.822542 56 17 0 7.806247 1.415910 -0.012167 57 1 0 -6.926710 4.078660 0.327952 58 1 0 -6.209399 4.181414 1.780523 59 1 0 -5.559479 4.940021 0.500905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867857 0.0726156 0.0676393 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8805969249 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000095 0.000047 0.000045 Rot= 1.000000 -0.000033 -0.000017 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710264 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11001769D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73442052D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113241 0.000036247 0.000069337 2 6 -0.000277200 -0.000235417 -0.000149533 3 6 -0.000119957 -0.000306447 -0.000020946 4 6 -0.000016106 0.000028666 0.000027083 5 6 0.000123707 0.000132103 0.000150314 6 6 0.000536646 0.000180072 -0.000175640 7 1 0.000224821 0.000171093 0.000017930 8 1 0.000079319 0.000067556 -0.000012415 9 1 0.000002202 -0.000039282 0.000014294 10 1 -0.000004937 -0.000018063 0.000017524 11 1 -0.000075062 -0.000044081 -0.000016920 12 1 -0.000396761 -0.000223312 -0.000058159 13 6 -0.000047967 -0.000139530 0.000114071 14 1 0.000130311 0.000071881 -0.000041798 15 1 -0.000043779 0.000086128 0.000024831 16 1 -0.000002461 0.000060922 -0.000029043 17 6 -0.000232634 -0.000047889 -0.000220955 18 1 -0.000015874 -0.000059467 0.000062329 19 1 0.000043781 -0.000048489 -0.000022588 20 1 0.000049882 0.000062521 0.000176385 21 6 -0.000016192 0.000218312 -0.000115287 22 1 0.000029793 0.000024578 0.000014962 23 1 -0.000072513 -0.000053040 0.000050986 24 1 0.000139891 -0.000031380 0.000136402 25 6 0.000090337 -0.000025742 -0.000038520 26 1 0.000000728 0.000003887 0.000005900 27 1 -0.000006323 -0.000015831 0.000005445 28 6 -0.000034440 -0.000007883 -0.000036493 29 1 0.000018842 -0.000001162 -0.000003902 30 1 0.000009430 -0.000016131 -0.000004855 31 6 0.000118018 0.000057486 -0.000131978 32 1 0.000017474 0.000078591 0.000036285 33 6 -0.000114997 -0.000049154 0.000066809 34 6 0.000121477 -0.000147092 0.000078024 35 1 -0.000046493 -0.000015110 -0.000039248 36 1 -0.000058638 0.000037219 0.000082835 37 1 -0.000030163 0.000047194 -0.000096267 38 6 -0.000014934 0.000016395 -0.000043207 39 1 -0.000011052 -0.000030316 0.000017471 40 7 0.000819900 0.001061649 -0.000247432 41 1 -0.000186925 0.000141692 0.000042246 42 1 0.000001487 0.000048911 0.000030432 43 6 0.000005653 0.000004782 0.000056700 44 1 -0.000011401 -0.000067763 -0.000032765 45 1 0.000010295 0.000046419 -0.000023654 46 6 -0.000128863 -0.000142964 0.000053107 47 6 0.000033944 0.000029721 0.000036909 48 1 0.000055436 -0.000017730 -0.000026143 49 1 -0.000028588 -0.000018382 0.000003519 50 1 -0.000029855 -0.000003748 -0.000043280 51 6 0.000083255 -0.000054992 -0.000075735 52 1 -0.000030803 0.000199626 0.000124971 53 6 0.000061418 -0.000068441 -0.000098617 54 1 0.000011587 -0.000009634 0.000008073 55 1 0.000010581 0.000099615 0.000073466 56 17 -0.000071476 -0.000016607 -0.000037530 57 1 -0.000265406 -0.000006842 -0.000192545 58 1 -0.000039237 -0.000069769 0.000180183 59 1 -0.000512418 -0.000981571 0.000256635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061649 RMS 0.000168572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt491 Step number 1 out of a maximum of 20 Point Number: 491 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15469 NET REACTION COORDINATE UP TO THIS POINT = 76.66878 # OF POINTS ALONG THE PATH = 491 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871919 0.664693 0.610885 2 6 0 -2.873708 -0.604061 0.153769 3 6 0 -3.502974 -1.029998 -1.069681 4 6 0 -3.396454 -0.148726 -2.232947 5 6 0 -4.299812 1.090508 -1.869581 6 6 0 -3.877805 1.675915 -0.537894 7 1 0 -1.945157 -0.071038 -0.083441 8 1 0 -2.374310 0.216193 -2.363227 9 1 0 -3.753606 -0.615694 -3.152369 10 1 0 -4.181135 1.808612 -2.684410 11 1 0 -5.350019 0.785631 -1.865818 12 1 0 -2.880706 2.120666 -0.631989 13 6 0 -3.223803 1.286070 1.846344 14 1 0 -2.200770 1.615136 1.649401 15 1 0 -3.814678 2.164271 2.123981 16 1 0 -3.219143 0.607910 2.701318 17 6 0 -5.281544 0.189956 0.958236 18 1 0 -5.277304 -0.577583 1.735919 19 1 0 -5.841158 1.045096 1.345620 20 1 0 -5.839092 -0.198772 0.103415 21 6 0 -4.364140 -2.217234 -1.151474 22 1 0 -3.716369 -3.025468 -1.532967 23 1 0 -4.755047 -2.548943 -0.190174 24 1 0 -5.159628 -2.099427 -1.890635 25 6 0 -2.622134 -1.650761 1.248264 26 1 0 -3.366929 -1.572656 2.044767 27 1 0 -2.733565 -2.658050 0.837327 28 6 0 -1.214099 -1.526486 1.861097 29 1 0 -1.112842 -0.557379 2.357163 30 1 0 -1.136619 -2.286755 2.648081 31 6 0 0.753927 -0.688265 0.619924 32 1 0 0.576167 0.242526 1.162247 33 6 0 -0.083170 -1.708662 0.875244 34 6 0 0.038585 -3.081371 0.274275 35 1 0 -0.846563 -3.351102 -0.316248 36 1 0 0.905258 -3.183238 -0.378112 37 1 0 0.124382 -3.837501 1.063415 38 6 0 1.962218 -0.661504 -0.265196 39 1 0 1.863206 0.161094 -0.985335 40 7 0 -6.022683 4.084516 0.787656 41 1 0 -4.565665 2.484716 -0.248690 42 1 0 2.045888 -1.579185 -0.851650 43 6 0 3.253356 -0.432438 0.546173 44 1 0 3.131566 0.462369 1.165054 45 1 0 3.382304 -1.276365 1.236046 46 6 0 4.490764 -0.291031 -0.304955 47 6 0 4.900648 -1.517755 -1.070491 48 1 0 5.906946 -1.447904 -1.482124 49 1 0 4.873646 -2.396076 -0.417573 50 1 0 4.217328 -1.719073 -1.902786 51 6 0 5.150652 0.878069 -0.325376 52 1 0 4.782198 1.690220 0.298750 53 6 0 6.375597 1.198901 -1.103745 54 1 0 6.271420 2.146694 -1.633189 55 1 0 6.649299 0.427811 -1.820150 56 17 0 7.806308 1.416841 -0.012474 57 1 0 -6.926682 4.080453 0.325714 58 1 0 -6.210099 4.183367 1.780268 59 1 0 -5.558413 4.938421 0.499498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866126 0.0726241 0.0676384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8025140787 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000028 -0.000028 0.000018 Rot= 1.000000 -0.000024 -0.000014 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710019 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11168629D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73411879D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099890 -0.000021907 -0.000008535 2 6 0.000269335 0.000265442 0.000139079 3 6 0.000152487 0.000294226 0.000017344 4 6 0.000052246 -0.000017297 -0.000034555 5 6 -0.000119966 -0.000117403 -0.000151784 6 6 -0.000493493 -0.000168189 0.000123578 7 1 -0.000248783 -0.000198471 -0.000019544 8 1 -0.000125883 -0.000081221 0.000015432 9 1 0.000017939 0.000063712 0.000026273 10 1 -0.000015199 0.000005852 -0.000019634 11 1 0.000081246 0.000048103 0.000021244 12 1 0.000347323 0.000206962 0.000037681 13 6 0.000021565 0.000029760 -0.000060452 14 1 -0.000103316 -0.000008837 0.000007314 15 1 0.000071765 -0.000082136 -0.000041164 16 1 0.000007392 -0.000008281 0.000051737 17 6 0.000191748 0.000089590 0.000210707 18 1 0.000012528 0.000018772 -0.000021153 19 1 -0.000036476 0.000030786 0.000022229 20 1 -0.000059366 -0.000067842 -0.000171912 21 6 -0.000032032 -0.000194584 0.000109854 22 1 -0.000048952 0.000039454 0.000029061 23 1 0.000064866 0.000050625 -0.000081891 24 1 -0.000062923 -0.000013051 -0.000123212 25 6 -0.000092310 0.000016267 0.000052302 26 1 0.000029937 -0.000020291 -0.000024021 27 1 0.000000576 0.000010736 -0.000007260 28 6 0.000023008 -0.000013284 -0.000005619 29 1 -0.000010603 0.000023386 0.000010832 30 1 -0.000014393 -0.000009815 0.000019019 31 6 -0.000113055 -0.000019290 0.000076119 32 1 -0.000011422 -0.000062726 -0.000027749 33 6 0.000080622 0.000007448 -0.000063224 34 6 -0.000132610 -0.000289978 -0.000078521 35 1 0.000474393 0.000127707 0.000237480 36 1 -0.000216758 -0.000064508 0.000150068 37 1 -0.000053295 0.000255592 -0.000309668 38 6 0.000006044 0.000028367 0.000024000 39 1 0.000012622 0.000030435 -0.000022826 40 7 -0.000779604 -0.000908241 0.000191461 41 1 0.000167641 -0.000143849 -0.000046815 42 1 -0.000002099 -0.000068851 -0.000033449 43 6 -0.000004722 -0.000037307 -0.000069961 44 1 0.000008970 0.000085976 0.000028035 45 1 -0.000011971 -0.000029393 0.000022123 46 6 0.000146858 0.000161340 -0.000044127 47 6 -0.000006977 0.000152290 0.000045400 48 1 0.000123955 0.000035865 -0.000049271 49 1 -0.000000816 -0.000143415 0.000142095 50 1 -0.000155939 -0.000019893 -0.000138325 51 6 -0.000101321 0.000047509 0.000110197 52 1 0.000037674 -0.000209653 -0.000133947 53 6 -0.000082744 0.000086488 0.000130426 54 1 -0.000000383 0.000005441 -0.000013878 55 1 -0.000007527 -0.000117712 -0.000079925 56 17 0.000053184 0.000010095 0.000031894 57 1 0.000341616 0.000013622 0.000200175 58 1 0.000021406 0.000031081 -0.000203663 59 1 0.000425886 0.000864494 -0.000197076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908241 RMS 0.000166547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt492 Step number 1 out of a maximum of 20 Point Number: 492 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15380 NET REACTION COORDINATE UP TO THIS POINT = 76.82258 # OF POINTS ALONG THE PATH = 492 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871887 0.664110 0.611242 2 6 0 -2.873659 -0.603438 0.154009 3 6 0 -3.502940 -1.029075 -1.069876 4 6 0 -3.396802 -0.148468 -2.233370 5 6 0 -4.300019 1.090625 -1.869677 6 6 0 -3.878043 1.675288 -0.537289 7 1 0 -1.945621 -0.071841 -0.084439 8 1 0 -2.374970 0.215949 -2.364132 9 1 0 -3.754459 -0.615029 -3.152603 10 1 0 -4.181546 1.809151 -2.684146 11 1 0 -5.350085 0.786296 -1.865370 12 1 0 -2.880077 2.121148 -0.630254 13 6 0 -3.223359 1.285099 1.846441 14 1 0 -2.200431 1.613645 1.649387 15 1 0 -3.813427 2.163456 2.124034 16 1 0 -3.218703 0.607012 2.701517 17 6 0 -5.281051 0.189610 0.959174 18 1 0 -5.276670 -0.578318 1.736364 19 1 0 -5.840915 1.044599 1.346948 20 1 0 -5.838527 -0.199093 0.103587 21 6 0 -4.364268 -2.216825 -1.151976 22 1 0 -3.716563 -3.025338 -1.532421 23 1 0 -4.755350 -2.547510 -0.190707 24 1 0 -5.159314 -2.099380 -1.892284 25 6 0 -2.621864 -1.651129 1.247525 26 1 0 -3.367346 -1.575465 2.043436 27 1 0 -2.731058 -2.658007 0.834903 28 6 0 -1.214291 -1.525426 1.861280 29 1 0 -1.113722 -0.555301 2.355562 30 1 0 -1.137334 -2.284207 2.649782 31 6 0 0.753421 -0.688887 0.618848 32 1 0 0.574613 0.243108 1.158405 33 6 0 -0.082637 -1.709326 0.876504 34 6 0 0.039190 -3.082982 0.277618 35 1 0 -0.831755 -3.341834 -0.335284 36 1 0 0.919795 -3.194796 -0.352717 37 1 0 0.096658 -3.840071 1.066321 38 6 0 1.961931 -0.663995 -0.266200 39 1 0 1.861671 0.154500 -0.990994 40 7 0 -6.022651 4.083225 0.787702 41 1 0 -4.564939 2.484042 -0.248011 42 1 0 2.047550 -1.584875 -0.847783 43 6 0 3.251950 -0.428029 0.544674 44 1 0 3.128297 0.470415 1.158325 45 1 0 3.381554 -1.267851 1.239576 46 6 0 4.489996 -0.289085 -0.305810 47 6 0 4.896565 -1.515778 -1.073373 48 1 0 5.912414 -1.457202 -1.464634 49 1 0 4.843466 -2.399515 -0.428233 50 1 0 4.226063 -1.699449 -1.921200 51 6 0 5.151839 0.878503 -0.325043 52 1 0 4.784098 1.690348 0.298632 53 6 0 6.377326 1.196335 -1.103195 54 1 0 6.274338 2.142121 -1.636539 55 1 0 6.650296 0.421663 -1.816680 56 17 0 7.807624 1.417061 -0.011726 57 1 0 -6.927418 4.077759 0.328919 58 1 0 -6.207849 4.182408 1.780442 59 1 0 -5.561519 4.941191 0.499016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866575 0.0726197 0.0676387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8735164233 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000073 -0.000028 -0.000060 Rot= 1.000000 -0.000011 -0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710025 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11243234D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73348107D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103522 0.000003022 0.000020786 2 6 -0.000273670 -0.000216454 -0.000134608 3 6 -0.000123596 -0.000251628 -0.000005115 4 6 -0.000072090 0.000033247 0.000023320 5 6 0.000112797 0.000082455 0.000156800 6 6 0.000376400 0.000137717 -0.000112727 7 1 0.000212251 0.000171563 0.000020591 8 1 0.000112113 0.000080101 -0.000008011 9 1 -0.000011987 -0.000052958 -0.000029327 10 1 0.000011311 0.000010840 -0.000009057 11 1 -0.000084739 -0.000058643 -0.000025377 12 1 -0.000272392 -0.000159521 -0.000032532 13 6 0.000047345 -0.000025971 0.000031073 14 1 0.000046421 0.000036220 -0.000025462 15 1 -0.000053528 0.000080400 0.000035121 16 1 -0.000017050 -0.000006318 0.000025292 17 6 -0.000168730 -0.000066404 -0.000148070 18 1 0.000004133 -0.000010971 0.000014664 19 1 0.000032833 -0.000048803 -0.000033363 20 1 0.000036213 0.000059375 0.000151370 21 6 -0.000026684 0.000204576 -0.000102675 22 1 0.000052499 -0.000016799 0.000004995 23 1 -0.000063686 -0.000044755 0.000049680 24 1 0.000109186 -0.000023125 0.000116510 25 6 0.000083221 -0.000026750 -0.000049739 26 1 -0.000034397 0.000026202 0.000019390 27 1 0.000003863 -0.000007501 0.000010948 28 6 -0.000018427 -0.000002020 0.000003853 29 1 0.000001080 -0.000011010 0.000002546 30 1 0.000009054 0.000006567 -0.000006430 31 6 0.000057617 -0.000025712 -0.000060900 32 1 0.000003995 0.000032182 0.000029824 33 6 -0.000019676 -0.000031830 0.000025978 34 6 0.000183577 0.000410879 0.000096121 35 1 -0.000542422 -0.000120461 -0.000341398 36 1 0.000311251 0.000044960 -0.000164311 37 1 0.000017660 -0.000328075 0.000410771 38 6 -0.000007831 -0.000061685 -0.000033982 39 1 -0.000019068 -0.000012096 0.000017441 40 7 0.000662127 0.000776786 -0.000153773 41 1 -0.000141656 0.000099713 0.000028730 42 1 0.000004762 0.000059985 0.000022247 43 6 -0.000029208 0.000081163 0.000044223 44 1 -0.000008745 -0.000071216 -0.000014017 45 1 0.000020220 0.000002993 -0.000014048 46 6 -0.000163313 -0.000152464 0.000027504 47 6 -0.000021113 -0.000232518 -0.000150342 48 1 -0.000281314 -0.000025253 0.000068658 49 1 0.000072217 0.000241522 -0.000197482 50 1 0.000215862 0.000009310 0.000264949 51 6 0.000140765 -0.000030151 -0.000097929 52 1 -0.000039726 0.000198475 0.000119946 53 6 0.000110515 -0.000122288 -0.000119652 54 1 0.000006265 -0.000006231 0.000015785 55 1 0.000005820 0.000133814 0.000082360 56 17 -0.000013004 0.000002433 -0.000021478 57 1 -0.000276168 -0.000017039 -0.000171646 58 1 -0.000027402 -0.000043513 0.000113626 59 1 -0.000355274 -0.000716335 0.000208344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776786 RMS 0.000158324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt493 Step number 1 out of a maximum of 20 Point Number: 493 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15389 NET REACTION COORDINATE UP TO THIS POINT = 76.97647 # OF POINTS ALONG THE PATH = 493 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871436 0.663898 0.611056 2 6 0 -2.873489 -0.604596 0.152957 3 6 0 -3.503075 -1.030012 -1.070426 4 6 0 -3.396495 -0.148513 -2.233464 5 6 0 -4.299730 1.090554 -1.869373 6 6 0 -3.877502 1.675509 -0.537508 7 1 0 -1.944976 -0.071469 -0.084049 8 1 0 -2.374368 0.216531 -2.363597 9 1 0 -3.753711 -0.615027 -3.153102 10 1 0 -4.181167 1.809054 -2.683981 11 1 0 -5.349993 0.785513 -1.865643 12 1 0 -2.880303 2.120265 -0.631541 13 6 0 -3.223120 1.284786 1.846725 14 1 0 -2.199923 1.613167 1.649887 15 1 0 -3.813202 2.163611 2.124208 16 1 0 -3.219331 0.606361 2.701588 17 6 0 -5.281008 0.189128 0.958428 18 1 0 -5.276648 -0.578834 1.735628 19 1 0 -5.840319 1.044163 1.346485 20 1 0 -5.838954 -0.198931 0.103526 21 6 0 -4.364741 -2.216868 -1.151741 22 1 0 -3.717122 -3.026301 -1.531127 23 1 0 -4.756784 -2.546968 -0.190362 24 1 0 -5.159406 -2.099652 -1.891864 25 6 0 -2.621765 -1.651901 1.246862 26 1 0 -3.368627 -1.576513 2.041755 27 1 0 -2.729165 -2.659061 0.834355 28 6 0 -1.215161 -1.524633 1.862166 29 1 0 -1.115383 -0.553879 2.355364 30 1 0 -1.138421 -2.282422 2.651625 31 6 0 0.754398 -0.689694 0.621768 32 1 0 0.577226 0.241851 1.162821 33 6 0 -0.083076 -1.709279 0.878184 34 6 0 0.036102 -3.081712 0.275752 35 1 0 -0.820563 -3.324175 -0.366701 36 1 0 0.935162 -3.202963 -0.327434 37 1 0 0.057644 -3.844337 1.062882 38 6 0 1.961700 -0.665187 -0.264552 39 1 0 1.859266 0.152041 -0.990415 40 7 0 -6.022673 4.083477 0.789061 41 1 0 -4.565237 2.484253 -0.248046 42 1 0 2.047086 -1.586460 -0.845093 43 6 0 3.252343 -0.426928 0.544457 44 1 0 3.128326 0.471646 1.157362 45 1 0 3.383835 -1.265877 1.239996 46 6 0 4.489495 -0.288436 -0.307281 47 6 0 4.895473 -1.516137 -1.073243 48 1 0 5.901271 -1.448697 -1.485412 49 1 0 4.866717 -2.394381 -0.420782 50 1 0 4.211272 -1.715080 -1.905017 51 6 0 5.152962 0.878670 -0.327211 52 1 0 4.786443 1.692033 0.296493 53 6 0 6.379371 1.196165 -1.104564 54 1 0 6.276599 2.141942 -1.637820 55 1 0 6.654320 0.422415 -1.817478 56 17 0 7.807890 1.417822 -0.011354 57 1 0 -6.928040 4.075843 0.329819 58 1 0 -6.207392 4.182964 1.782029 59 1 0 -5.562043 4.938717 0.498507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866120 0.0726134 0.0676343 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8476783379 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000038 -0.000014 -0.000013 Rot= 1.000000 -0.000009 -0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710142 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11032703D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73345705D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111281 0.000024090 -0.000069311 2 6 0.000289461 0.000246110 0.000188653 3 6 0.000148664 0.000284556 -0.000013669 4 6 0.000085742 -0.000028369 -0.000043310 5 6 -0.000182471 -0.000084576 -0.000170237 6 6 -0.000436457 -0.000181027 0.000138192 7 1 -0.000226050 -0.000199201 -0.000034613 8 1 -0.000129337 -0.000091243 0.000010174 9 1 0.000013275 0.000061678 0.000039220 10 1 -0.000025891 -0.000031356 0.000018735 11 1 0.000137122 0.000087388 0.000030087 12 1 0.000294407 0.000186837 0.000031276 13 6 -0.000044123 0.000002801 -0.000074974 14 1 -0.000053690 -0.000012990 0.000018993 15 1 0.000052892 -0.000121136 -0.000042259 16 1 0.000024438 0.000044626 0.000022852 17 6 0.000167655 0.000120702 0.000186265 18 1 0.000000340 0.000002059 0.000000663 19 1 -0.000039674 0.000024015 0.000029102 20 1 -0.000043266 -0.000061128 -0.000158044 21 6 -0.000033518 -0.000244196 0.000055505 22 1 -0.000062710 0.000082346 0.000040355 23 1 0.000067499 0.000038394 -0.000058794 24 1 -0.000061376 -0.000015322 -0.000119675 25 6 -0.000084520 -0.000002347 0.000053858 26 1 0.000057012 -0.000033875 -0.000038764 27 1 -0.000007326 0.000000533 -0.000002173 28 6 0.000004477 0.000009183 -0.000007151 29 1 -0.000001666 -0.000012010 -0.000005726 30 1 0.000002610 -0.000009539 -0.000017222 31 6 -0.000044249 -0.000009032 0.000068639 32 1 0.000006605 -0.000015231 -0.000014107 33 6 -0.000009333 0.000039072 0.000023021 34 6 -0.000300182 -0.000382633 0.000050840 35 1 0.000410894 0.000091262 0.000282939 36 1 -0.000165168 -0.000007832 0.000025971 37 1 0.000012177 0.000288532 -0.000357627 38 6 0.000015017 0.000031979 0.000044832 39 1 0.000031816 0.000031139 -0.000007098 40 7 -0.000715697 -0.000814472 0.000089508 41 1 0.000151885 -0.000116991 -0.000032221 42 1 -0.000014098 -0.000066910 -0.000040202 43 6 0.000022322 -0.000045744 -0.000069773 44 1 0.000021282 0.000092590 0.000056292 45 1 -0.000026572 -0.000029505 0.000023775 46 6 0.000191178 0.000212106 -0.000058329 47 6 -0.000058855 0.000328352 0.000146754 48 1 0.000382834 0.000035311 -0.000158457 49 1 -0.000027661 -0.000303070 0.000263952 50 1 -0.000259969 -0.000057362 -0.000264017 51 6 -0.000156448 0.000041163 0.000103411 52 1 0.000032271 -0.000225577 -0.000130059 53 6 -0.000075148 0.000109019 0.000134267 54 1 -0.000010551 0.000037319 -0.000019274 55 1 -0.000005495 -0.000166648 -0.000119802 56 17 0.000067070 0.000005488 0.000048869 57 1 0.000352876 0.000029243 0.000205675 58 1 0.000002689 0.000033717 -0.000129097 59 1 0.000366272 0.000747713 -0.000176690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814472 RMS 0.000167364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt494 Step number 1 out of a maximum of 20 Point Number: 494 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15644 NET REACTION COORDINATE UP TO THIS POINT = 77.13290 # OF POINTS ALONG THE PATH = 494 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872662 0.663822 0.610785 2 6 0 -2.873848 -0.603864 0.154191 3 6 0 -3.502835 -1.029665 -1.069821 4 6 0 -3.396386 -0.149179 -2.233381 5 6 0 -4.299976 1.089867 -1.870300 6 6 0 -3.878512 1.674810 -0.537964 7 1 0 -1.945773 -0.072038 -0.083830 8 1 0 -2.374565 0.215408 -2.363873 9 1 0 -3.753643 -0.616050 -3.152578 10 1 0 -4.181279 1.808150 -2.684898 11 1 0 -5.349904 0.785505 -1.866258 12 1 0 -2.880670 2.120752 -0.630780 13 6 0 -3.224567 1.284971 1.845983 14 1 0 -2.201395 1.613156 1.649401 15 1 0 -3.814584 2.163622 2.122858 16 1 0 -3.220519 0.607173 2.701159 17 6 0 -5.281820 0.189224 0.958413 18 1 0 -5.277535 -0.578379 1.735925 19 1 0 -5.841985 1.044310 1.345547 20 1 0 -5.838943 -0.199956 0.102832 21 6 0 -4.364508 -2.217299 -1.151967 22 1 0 -3.716973 -3.026182 -1.531761 23 1 0 -4.756274 -2.547435 -0.190741 24 1 0 -5.159124 -2.099954 -1.892687 25 6 0 -2.622372 -1.651310 1.248041 26 1 0 -3.368292 -1.575712 2.043526 27 1 0 -2.730990 -2.658322 0.835563 28 6 0 -1.215268 -1.525145 1.862736 29 1 0 -1.115339 -0.555546 2.358033 30 1 0 -1.138222 -2.284729 2.650386 31 6 0 0.755413 -0.688510 0.624631 32 1 0 0.579540 0.241727 1.168373 33 6 0 -0.083399 -1.707820 0.878244 34 6 0 0.033972 -3.079178 0.272667 35 1 0 -0.828207 -3.323628 -0.359342 36 1 0 0.925456 -3.196203 -0.342008 37 1 0 0.067832 -3.842554 1.057056 38 6 0 1.962186 -0.662549 -0.262891 39 1 0 1.860861 0.158513 -0.984631 40 7 0 -6.022497 4.082159 0.789193 41 1 0 -4.565608 2.483524 -0.248963 42 1 0 2.044039 -1.581542 -0.847947 43 6 0 3.255259 -0.430838 0.544619 44 1 0 3.134330 0.465333 1.162233 45 1 0 3.386203 -1.273304 1.236099 46 6 0 4.491651 -0.289396 -0.308571 47 6 0 4.900573 -1.517023 -1.072505 48 1 0 5.894973 -1.437269 -1.512082 49 1 0 4.903448 -2.389052 -0.409210 50 1 0 4.197570 -1.737421 -1.884254 51 6 0 5.151399 0.879430 -0.328215 52 1 0 4.781851 1.690093 0.295915 53 6 0 6.377215 1.200805 -1.104683 54 1 0 6.274544 2.149484 -1.632986 55 1 0 6.650576 0.429774 -1.822057 56 17 0 7.807680 1.415936 -0.011818 57 1 0 -6.927112 4.077556 0.330074 58 1 0 -6.207976 4.181117 1.781988 59 1 0 -5.560585 4.939715 0.500920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867232 0.0726017 0.0676290 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7969396682 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000009 0.000062 0.000008 Rot= 1.000000 -0.000038 -0.000013 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710355 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10930633D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73466297D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137113 -0.000011478 -0.000030731 2 6 -0.000286348 -0.000223808 -0.000173731 3 6 -0.000135190 -0.000250688 0.000042020 4 6 -0.000071297 0.000033522 0.000030952 5 6 0.000175542 0.000063967 0.000137589 6 6 0.000331078 0.000117300 -0.000075100 7 1 0.000183655 0.000160548 0.000017116 8 1 0.000100863 0.000075658 -0.000006899 9 1 -0.000017645 -0.000049009 -0.000055027 10 1 0.000013920 0.000032238 -0.000026164 11 1 -0.000158970 -0.000094139 -0.000030465 12 1 -0.000217792 -0.000138470 -0.000019001 13 6 0.000084434 0.000055108 0.000019519 14 1 0.000021990 0.000034528 -0.000029683 15 1 -0.000042704 0.000066292 0.000047784 16 1 -0.000023621 -0.000039109 0.000085431 17 6 -0.000179081 -0.000075535 -0.000161201 18 1 0.000001027 -0.000006109 0.000017605 19 1 0.000039486 -0.000048315 -0.000023296 20 1 0.000032566 0.000057524 0.000142677 21 6 0.000000342 0.000240221 -0.000051509 22 1 0.000073335 -0.000037332 0.000009154 23 1 -0.000041910 -0.000042271 0.000030222 24 1 0.000088570 -0.000004209 0.000100073 25 6 0.000067322 -0.000005866 -0.000029639 26 1 -0.000051029 0.000024920 0.000021677 27 1 0.000014518 -0.000005560 0.000000299 28 6 -0.000009694 -0.000006698 0.000019126 29 1 -0.000005300 0.000034720 0.000014806 30 1 -0.000004405 -0.000013647 0.000030803 31 6 0.000035295 -0.000006923 0.000012989 32 1 -0.000013233 -0.000030493 -0.000015643 33 6 0.000048393 -0.000057861 -0.000052303 34 6 0.000189565 0.000336303 -0.000145112 35 1 -0.000277355 -0.000061555 -0.000149619 36 1 0.000070301 0.000002108 0.000008110 37 1 0.000032196 -0.000157706 0.000237328 38 6 0.000009953 -0.000050858 -0.000010326 39 1 -0.000018733 -0.000020141 -0.000001662 40 7 0.000597979 0.000696835 -0.000070596 41 1 -0.000129078 0.000084056 0.000029276 42 1 0.000013856 0.000076423 0.000040415 43 6 -0.000024499 0.000032733 0.000065011 44 1 -0.000023464 -0.000097952 -0.000056223 45 1 0.000016436 0.000019064 -0.000024072 46 6 -0.000183459 -0.000227909 0.000034733 47 6 0.000096991 -0.000286170 -0.000161056 48 1 -0.000347752 -0.000012589 0.000181440 49 1 0.000010959 0.000208207 -0.000200722 50 1 0.000239410 0.000074382 0.000200193 51 6 0.000186188 -0.000009824 -0.000128447 52 1 -0.000037576 0.000220885 0.000136229 53 6 0.000085079 -0.000095036 -0.000156437 54 1 0.000012143 -0.000048484 0.000026050 55 1 -0.000002847 0.000195650 0.000142671 56 17 -0.000111832 -0.000032470 -0.000063537 57 1 -0.000266937 -0.000018233 -0.000162324 58 1 -0.000013424 -0.000043879 0.000037346 59 1 -0.000315331 -0.000632870 0.000191879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696835 RMS 0.000141939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt495 Step number 1 out of a maximum of 20 Point Number: 495 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15426 NET REACTION COORDINATE UP TO THIS POINT = 77.28717 # OF POINTS ALONG THE PATH = 495 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871814 0.664223 0.611272 2 6 0 -2.873461 -0.604039 0.154345 3 6 0 -3.502565 -1.030251 -1.069019 4 6 0 -3.396153 -0.149444 -2.232636 5 6 0 -4.299592 1.089718 -1.869496 6 6 0 -3.877933 1.675260 -0.537550 7 1 0 -1.945172 -0.071050 -0.083089 8 1 0 -2.374084 0.215469 -2.362961 9 1 0 -3.753259 -0.616530 -3.152066 10 1 0 -4.180779 1.807960 -2.684271 11 1 0 -5.349897 0.784633 -1.866024 12 1 0 -2.880674 2.120532 -0.631204 13 6 0 -3.224004 1.285846 1.846978 14 1 0 -2.200988 1.614660 1.650281 15 1 0 -3.814766 2.164099 2.124392 16 1 0 -3.219856 0.607589 2.702096 17 6 0 -5.281394 0.189215 0.958492 18 1 0 -5.277156 -0.578452 1.736065 19 1 0 -5.841108 1.044176 1.346040 20 1 0 -5.838890 -0.199461 0.103478 21 6 0 -4.363590 -2.217573 -1.150398 22 1 0 -3.715732 -3.026298 -1.530941 23 1 0 -4.754679 -2.548527 -0.189029 24 1 0 -5.158901 -2.100184 -1.890002 25 6 0 -2.621799 -1.650550 1.249027 26 1 0 -3.366719 -1.572553 2.045416 27 1 0 -2.732843 -2.657862 0.838025 28 6 0 -1.213654 -1.526051 1.861724 29 1 0 -1.112556 -0.556783 2.357791 30 1 0 -1.136068 -2.286403 2.648769 31 6 0 0.755053 -0.687929 0.621762 32 1 0 0.578632 0.241587 1.166329 33 6 0 -0.083072 -1.707817 0.875077 34 6 0 0.035823 -3.078609 0.269609 35 1 0 -0.843155 -3.338419 -0.333134 36 1 0 0.909473 -3.184972 -0.371784 37 1 0 0.105658 -3.838506 1.055906 38 6 0 1.962263 -0.660692 -0.264880 39 1 0 1.863209 0.163573 -0.983208 40 7 0 -6.022353 4.083332 0.789345 41 1 0 -4.565950 2.483804 -0.248613 42 1 0 2.043748 -1.577210 -0.853446 43 6 0 3.254695 -0.434868 0.545173 44 1 0 3.134156 0.458267 1.166548 45 1 0 3.383958 -1.280756 1.232561 46 6 0 4.491348 -0.291738 -0.306831 47 6 0 4.902928 -1.518323 -1.071204 48 1 0 5.899134 -1.437411 -1.503942 49 1 0 4.901969 -2.391539 -0.410699 50 1 0 4.205496 -1.735866 -1.887477 51 6 0 5.149834 0.878208 -0.326961 52 1 0 4.780129 1.689363 0.297676 53 6 0 6.374579 1.201816 -1.104294 54 1 0 6.270048 2.151119 -1.630765 55 1 0 6.648961 0.433356 -1.822945 56 17 0 7.804955 1.417056 -0.012225 57 1 0 -6.926471 4.079401 0.327929 58 1 0 -6.209444 4.182264 1.781852 59 1 0 -5.558322 4.937973 0.501346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867017 0.0726311 0.0676481 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.9091362403 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000123 0.000013 0.000040 Rot= 1.000000 -0.000062 -0.000029 -0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710397 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11019317D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73418092D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136514 0.000006169 0.000068487 2 6 0.000216136 0.000212519 0.000183534 3 6 0.000122247 0.000200005 -0.000064260 4 6 0.000050202 -0.000017401 -0.000031565 5 6 -0.000166853 -0.000064766 -0.000089028 6 6 -0.000283438 -0.000107491 0.000023029 7 1 -0.000132269 -0.000129963 -0.000014673 8 1 -0.000083182 -0.000054764 0.000007751 9 1 0.000023502 0.000050471 0.000068999 10 1 -0.000022627 -0.000027883 0.000010551 11 1 0.000172561 0.000091205 0.000032799 12 1 0.000163070 0.000118395 0.000006314 13 6 -0.000063956 -0.000126665 -0.000041271 14 1 -0.000018263 0.000012712 0.000001954 15 1 0.000034520 -0.000047896 -0.000046016 16 1 0.000024586 0.000066049 -0.000035514 17 6 0.000161135 0.000053727 0.000170256 18 1 0.000016382 0.000017972 -0.000029562 19 1 -0.000047519 0.000047451 0.000020051 20 1 -0.000029089 -0.000040640 -0.000114138 21 6 -0.000060816 -0.000219920 -0.000012123 22 1 -0.000074626 0.000093704 0.000032274 23 1 0.000020766 0.000024748 -0.000024445 24 1 -0.000002905 -0.000038074 -0.000060180 25 6 -0.000037847 -0.000016897 0.000019990 26 1 0.000041950 -0.000022466 -0.000022026 27 1 -0.000004153 -0.000002298 0.000006748 28 6 0.000022872 -0.000003178 -0.000027531 29 1 0.000004999 -0.000061809 -0.000023155 30 1 0.000013561 0.000030128 -0.000047707 31 6 -0.000027523 -0.000027088 -0.000019731 32 1 0.000012811 0.000045681 0.000019111 33 6 -0.000033636 0.000092519 0.000054920 34 6 -0.000112076 -0.000107099 0.000161284 35 1 0.000066200 -0.000006798 -0.000023970 36 1 0.000075091 -0.000004681 -0.000072790 37 1 -0.000035432 0.000011142 -0.000047351 38 6 -0.000024463 0.000049369 -0.000004646 39 1 0.000008940 -0.000001876 0.000008067 40 7 -0.000470089 -0.000542213 0.000034590 41 1 0.000109752 -0.000075669 -0.000016249 42 1 -0.000016738 -0.000058189 -0.000030352 43 6 0.000017736 -0.000078248 -0.000060671 44 1 0.000015961 0.000125866 0.000074909 45 1 -0.000021012 -0.000023155 0.000040190 46 6 0.000160268 0.000174760 -0.000041485 47 6 -0.000085002 0.000181251 0.000122739 48 1 0.000283261 -0.000010419 -0.000131598 49 1 -0.000041949 -0.000126562 0.000100253 50 1 -0.000134796 -0.000039557 -0.000133254 51 6 -0.000194630 0.000031923 0.000126479 52 1 0.000028237 -0.000189609 -0.000111139 53 6 -0.000084746 0.000141575 0.000154360 54 1 -0.000010601 0.000057732 -0.000034645 55 1 0.000015628 -0.000224466 -0.000160734 56 17 0.000098064 0.000016637 0.000065543 57 1 0.000233427 0.000012981 0.000122701 58 1 -0.000005898 0.000011762 -0.000042895 59 1 0.000248785 0.000519288 -0.000123177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542213 RMS 0.000113700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt496 Step number 1 out of a maximum of 20 Point Number: 496 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14640 NET REACTION COORDINATE UP TO THIS POINT = 77.43357 # OF POINTS ALONG THE PATH = 496 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872064 0.663626 0.611872 2 6 0 -2.873761 -0.604098 0.154406 3 6 0 -3.503303 -1.029722 -1.069433 4 6 0 -3.397385 -0.148741 -2.232692 5 6 0 -4.300632 1.090258 -1.868776 6 6 0 -3.878384 1.674922 -0.536670 7 1 0 -1.945632 -0.072126 -0.083798 8 1 0 -2.375530 0.215865 -2.363507 9 1 0 -3.755086 -0.615328 -3.151854 10 1 0 -4.182363 1.808673 -2.683351 11 1 0 -5.350574 0.785874 -1.864249 12 1 0 -2.880678 2.120559 -0.630124 13 6 0 -3.223259 1.284543 1.846785 14 1 0 -2.200345 1.613311 1.649505 15 1 0 -3.813536 2.162844 2.124561 16 1 0 -3.218141 0.606487 2.701725 17 6 0 -5.281069 0.189030 0.960071 18 1 0 -5.276273 -0.578601 1.737419 19 1 0 -5.841120 1.044118 1.347548 20 1 0 -5.838616 -0.199993 0.104777 21 6 0 -4.364658 -2.217483 -1.151587 22 1 0 -3.717097 -3.025763 -1.532605 23 1 0 -4.755580 -2.548572 -0.190259 24 1 0 -5.159949 -2.099839 -1.891394 25 6 0 -2.621750 -1.651780 1.247887 26 1 0 -3.366608 -1.575350 2.044384 27 1 0 -2.732008 -2.658704 0.835729 28 6 0 -1.213771 -1.526904 1.860858 29 1 0 -1.112917 -0.557686 2.356648 30 1 0 -1.136187 -2.286836 2.648067 31 6 0 0.753637 -0.688461 0.619245 32 1 0 0.575404 0.242660 1.160773 33 6 0 -0.082620 -1.709188 0.875389 34 6 0 0.039466 -3.082222 0.274938 35 1 0 -0.837100 -3.345512 -0.329595 36 1 0 0.914697 -3.189375 -0.364508 37 1 0 0.108373 -3.839550 1.063537 38 6 0 1.961634 -0.661901 -0.266383 39 1 0 1.861495 0.159238 -0.988076 40 7 0 -6.022185 4.083351 0.789481 41 1 0 -4.565333 2.483654 -0.247072 42 1 0 2.045744 -1.580756 -0.851265 43 6 0 3.252786 -0.429942 0.544181 44 1 0 3.130559 0.466395 1.161337 45 1 0 3.382322 -1.272377 1.235981 46 6 0 4.490322 -0.288912 -0.307040 47 6 0 4.898367 -1.515206 -1.074213 48 1 0 5.906697 -1.448464 -1.482287 49 1 0 4.865389 -2.395229 -0.423482 50 1 0 4.216819 -1.711738 -1.909500 51 6 0 5.150970 0.879464 -0.325653 52 1 0 4.782379 1.690349 0.298882 53 6 0 6.376316 1.199639 -1.103433 54 1 0 6.273041 2.147245 -1.633609 55 1 0 6.649012 0.427151 -1.819600 56 17 0 7.807469 1.417072 -0.012050 57 1 0 -6.926596 4.078920 0.329581 58 1 0 -6.208273 4.182062 1.782238 59 1 0 -5.559675 4.940420 0.501581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866359 0.0726188 0.0676359 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8176361459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000068 -0.000027 -0.000027 Rot= 1.000000 -0.000052 -0.000026 -0.000015 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710511 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11164241D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73412946D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134724 0.000000253 -0.000068275 2 6 -0.000200725 -0.000170016 -0.000158696 3 6 -0.000064681 -0.000153260 0.000080507 4 6 -0.000030440 0.000017351 0.000025836 5 6 0.000125941 0.000048826 0.000070485 6 6 0.000197769 0.000067800 -0.000018772 7 1 0.000091762 0.000089069 0.000002853 8 1 0.000057644 0.000045243 -0.000003644 9 1 -0.000016485 -0.000038306 -0.000065354 10 1 0.000007990 0.000025531 -0.000015077 11 1 -0.000150834 -0.000078758 -0.000027916 12 1 -0.000112375 -0.000076674 -0.000004641 13 6 0.000087383 0.000107760 0.000033014 14 1 -0.000014235 0.000023818 -0.000025427 15 1 -0.000002227 0.000025371 0.000031596 16 1 -0.000026959 -0.000052522 0.000094455 17 6 -0.000178292 0.000023728 -0.000144078 18 1 -0.000016211 -0.000047524 0.000062604 19 1 0.000061094 -0.000084668 -0.000026515 20 1 0.000021149 0.000033168 0.000105354 21 6 -0.000007849 0.000202509 0.000029557 22 1 0.000068653 -0.000047992 -0.000000118 23 1 -0.000013880 -0.000015475 -0.000011662 24 1 0.000050147 -0.000002549 0.000041227 25 6 0.000031373 0.000002278 0.000001393 26 1 -0.000011593 0.000008977 -0.000001925 27 1 -0.000000429 -0.000003428 -0.000008583 28 6 -0.000026780 -0.000014978 0.000008718 29 1 -0.000004729 0.000059584 0.000022320 30 1 -0.000011598 -0.000037552 0.000044481 31 6 0.000014922 0.000027161 0.000010731 32 1 -0.000011868 -0.000045692 -0.000018207 33 6 0.000022039 -0.000094458 -0.000045819 34 6 0.000061694 0.000075341 -0.000089164 35 1 -0.000062454 0.000027711 -0.000011299 36 1 0.000021017 -0.000000562 0.000050172 37 1 -0.000000111 -0.000014492 0.000051297 38 6 0.000032076 -0.000030203 0.000007027 39 1 -0.000000997 0.000015972 -0.000019733 40 7 0.000375624 0.000488251 -0.000043039 41 1 -0.000093352 0.000061568 0.000007678 42 1 0.000015727 0.000034553 0.000022168 43 6 -0.000022807 0.000068524 0.000042509 44 1 -0.000017561 -0.000106884 -0.000067731 45 1 0.000015049 0.000027822 -0.000035004 46 6 -0.000125761 -0.000136400 0.000028261 47 6 0.000046262 -0.000007865 -0.000053062 48 1 -0.000087082 0.000034492 0.000033896 49 1 0.000028906 -0.000028479 0.000042186 50 1 -0.000015265 0.000013812 -0.000009887 51 6 0.000171326 -0.000043303 -0.000108285 52 1 -0.000023984 0.000169691 0.000101270 53 6 0.000071148 -0.000137610 -0.000139233 54 1 0.000015061 -0.000059131 0.000030785 55 1 -0.000010965 0.000215156 0.000158816 56 17 -0.000093591 -0.000022577 -0.000058514 57 1 -0.000122778 -0.000002185 -0.000081862 58 1 -0.000008113 -0.000033701 -0.000023499 59 1 -0.000239467 -0.000454078 0.000143827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488251 RMS 0.000092815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt497 Step number 1 out of a maximum of 20 Point Number: 497 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15231 NET REACTION COORDINATE UP TO THIS POINT = 77.58588 # OF POINTS ALONG THE PATH = 497 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871530 0.663126 0.611979 2 6 0 -2.873588 -0.604943 0.153377 3 6 0 -3.503196 -1.030047 -1.069985 4 6 0 -3.396959 -0.148493 -2.232991 5 6 0 -4.300430 1.090321 -1.868407 6 6 0 -3.878111 1.674966 -0.536198 7 1 0 -1.945369 -0.071975 -0.084062 8 1 0 -2.374984 0.216674 -2.363255 9 1 0 -3.754294 -0.614777 -3.152783 10 1 0 -4.182140 1.809199 -2.682709 11 1 0 -5.350743 0.785071 -1.864637 12 1 0 -2.880746 2.120224 -0.629955 13 6 0 -3.223147 1.283880 1.847920 14 1 0 -2.200133 1.612380 1.650950 15 1 0 -3.813167 2.162412 2.125845 16 1 0 -3.219227 0.605085 2.702666 17 6 0 -5.281082 0.188111 0.959495 18 1 0 -5.276829 -0.580398 1.736404 19 1 0 -5.840210 1.042768 1.348263 20 1 0 -5.839161 -0.199569 0.104430 21 6 0 -4.364632 -2.217031 -1.151592 22 1 0 -3.716722 -3.026279 -1.531073 23 1 0 -4.756396 -2.547309 -0.190330 24 1 0 -5.159305 -2.099851 -1.891971 25 6 0 -2.621394 -1.652596 1.246851 26 1 0 -3.367934 -1.577797 2.041970 27 1 0 -2.728877 -2.659565 0.833853 28 6 0 -1.214624 -1.525334 1.861882 29 1 0 -1.114928 -0.554590 2.355309 30 1 0 -1.137752 -2.283477 2.651130 31 6 0 0.754556 -0.689729 0.620882 32 1 0 0.576930 0.241694 1.161731 33 6 0 -0.082607 -1.709554 0.877546 34 6 0 0.036752 -3.081893 0.275283 35 1 0 -0.822020 -3.326230 -0.362355 36 1 0 0.932961 -3.201700 -0.332001 37 1 0 0.063823 -3.843578 1.062307 38 6 0 1.961892 -0.664781 -0.265666 39 1 0 1.859482 0.152597 -0.991505 40 7 0 -6.021996 4.082819 0.790756 41 1 0 -4.565745 2.483618 -0.246575 42 1 0 2.047517 -1.586039 -0.846310 43 6 0 3.252556 -0.426324 0.543129 44 1 0 3.128277 0.472016 1.156147 45 1 0 3.384348 -1.265304 1.238493 46 6 0 4.489602 -0.287333 -0.308629 47 6 0 4.895435 -1.514367 -1.075796 48 1 0 5.904305 -1.449399 -1.481844 49 1 0 4.859202 -2.394803 -0.425673 50 1 0 4.214894 -1.707879 -1.912580 51 6 0 5.152951 0.879755 -0.327915 52 1 0 4.786504 1.692738 0.296281 53 6 0 6.379323 1.197459 -1.104907 54 1 0 6.276862 2.143485 -1.637694 55 1 0 6.654359 0.424249 -1.818006 56 17 0 7.807337 1.417989 -0.011150 57 1 0 -6.927405 4.075958 0.332103 58 1 0 -6.206257 4.181946 1.783660 59 1 0 -5.561458 4.938597 0.500589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866237 0.0726151 0.0676367 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8633731736 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000047 -0.000022 -0.000046 Rot= 1.000000 -0.000020 -0.000008 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710368 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11080398D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73322891D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163338 0.000020953 0.000070584 2 6 0.000222719 0.000213745 0.000241148 3 6 0.000063230 0.000180698 -0.000137060 4 6 0.000034508 -0.000002597 -0.000053382 5 6 -0.000177556 -0.000061398 -0.000065690 6 6 -0.000223873 -0.000091494 0.000006423 7 1 -0.000091352 -0.000102059 -0.000014858 8 1 -0.000081434 -0.000054756 0.000006276 9 1 0.000024543 0.000057090 0.000095616 10 1 -0.000019454 -0.000033570 0.000012478 11 1 0.000207516 0.000104112 0.000035787 12 1 0.000112185 0.000085404 -0.000002097 13 6 -0.000079962 -0.000186128 -0.000090470 14 1 0.000018916 0.000004320 0.000019418 15 1 -0.000009849 -0.000043299 -0.000039346 16 1 0.000036898 0.000094380 -0.000054424 17 6 0.000212061 -0.000047543 0.000210261 18 1 0.000035872 0.000073311 -0.000083271 19 1 -0.000089474 0.000099362 0.000033057 20 1 -0.000035005 -0.000034548 -0.000124210 21 6 -0.000039404 -0.000235298 -0.000095797 22 1 -0.000084646 0.000111493 0.000048140 23 1 0.000002163 -0.000000944 0.000015310 24 1 0.000013615 -0.000034275 -0.000022714 25 6 -0.000037274 -0.000022848 -0.000000622 26 1 0.000006964 -0.000009257 -0.000003042 27 1 0.000010128 0.000005327 0.000017414 28 6 0.000036300 0.000014172 -0.000004100 29 1 -0.000001145 -0.000072207 -0.000020065 30 1 0.000014766 0.000046803 -0.000058598 31 6 -0.000026504 -0.000067004 -0.000010595 32 1 0.000017146 0.000063455 0.000032556 33 6 -0.000006383 0.000114663 0.000048360 34 6 -0.000069551 -0.000086389 0.000096194 35 1 0.000061022 -0.000025268 0.000009831 36 1 -0.000030722 0.000004440 -0.000064830 37 1 -0.000000114 0.000006723 -0.000063986 38 6 -0.000040095 0.000020038 0.000001180 39 1 -0.000003053 -0.000016601 0.000035449 40 7 -0.000409033 -0.000550689 -0.000037462 41 1 0.000097981 -0.000094955 -0.000007438 42 1 -0.000018658 -0.000039297 -0.000027141 43 6 0.000010109 -0.000072093 -0.000074720 44 1 0.000026082 0.000148181 0.000093503 45 1 -0.000015290 -0.000056993 0.000046041 46 6 0.000143768 0.000169565 -0.000041106 47 6 -0.000118801 0.000032754 0.000064476 48 1 0.000141765 -0.000003327 -0.000073248 49 1 0.000008780 -0.000002582 -0.000015663 50 1 -0.000017514 -0.000045158 -0.000002520 51 6 -0.000196217 0.000071596 0.000136511 52 1 0.000025832 -0.000212391 -0.000122325 53 6 -0.000064000 0.000199181 0.000179378 54 1 -0.000013570 0.000068795 -0.000029774 55 1 0.000012276 -0.000294062 -0.000235966 56 17 0.000154708 0.000037190 0.000092209 57 1 0.000157605 0.000000940 0.000099416 58 1 -0.000023914 0.000027281 0.000046991 59 1 0.000277729 0.000523057 -0.000117487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550689 RMS 0.000113103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt498 Step number 1 out of a maximum of 20 Point Number: 498 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15877 NET REACTION COORDINATE UP TO THIS POINT = 77.74465 # OF POINTS ALONG THE PATH = 498 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872604 0.663013 0.611757 2 6 0 -2.874043 -0.604471 0.154177 3 6 0 -3.503352 -1.030320 -1.069677 4 6 0 -3.397466 -0.149222 -2.232839 5 6 0 -4.301038 1.089605 -1.868869 6 6 0 -3.879022 1.674391 -0.536786 7 1 0 -1.945943 -0.072046 -0.083676 8 1 0 -2.375717 0.215756 -2.363557 9 1 0 -3.755038 -0.615842 -3.152056 10 1 0 -4.182789 1.808054 -2.683411 11 1 0 -5.350957 0.784969 -1.864547 12 1 0 -2.881550 2.120192 -0.630223 13 6 0 -3.224170 1.283856 1.846891 14 1 0 -2.200939 1.612223 1.650141 15 1 0 -3.814277 2.162527 2.124121 16 1 0 -3.219744 0.605942 2.701922 17 6 0 -5.281604 0.188089 0.959708 18 1 0 -5.276818 -0.579574 1.736937 19 1 0 -5.841769 1.043101 1.347341 20 1 0 -5.839142 -0.200798 0.104373 21 6 0 -4.364688 -2.218115 -1.151443 22 1 0 -3.717062 -3.027169 -1.530640 23 1 0 -4.756629 -2.548036 -0.190055 24 1 0 -5.159321 -2.101219 -1.891967 25 6 0 -2.621869 -1.652088 1.247699 26 1 0 -3.367908 -1.576950 2.043223 27 1 0 -2.729740 -2.659117 0.835083 28 6 0 -1.214730 -1.525131 1.861999 29 1 0 -1.114923 -0.555291 2.356865 30 1 0 -1.137023 -2.284281 2.649974 31 6 0 0.756348 -0.689191 0.624340 32 1 0 0.581225 0.240834 1.168651 33 6 0 -0.083273 -1.707869 0.877055 34 6 0 0.032652 -3.078479 0.269762 35 1 0 -0.825957 -3.318045 -0.369858 36 1 0 0.928841 -3.198493 -0.337693 37 1 0 0.056677 -3.843546 1.053440 38 6 0 1.962993 -0.663609 -0.263133 39 1 0 1.860890 0.156073 -0.986280 40 7 0 -6.022940 4.081463 0.792007 41 1 0 -4.566385 2.482810 -0.247112 42 1 0 2.045913 -1.583340 -0.846687 43 6 0 3.255465 -0.429418 0.544319 44 1 0 3.133616 0.467615 1.160514 45 1 0 3.387144 -1.270740 1.237088 46 6 0 4.491724 -0.288088 -0.308917 47 6 0 4.900360 -1.515339 -1.073769 48 1 0 5.897603 -1.438172 -1.506042 49 1 0 4.895484 -2.389170 -0.413890 50 1 0 4.202606 -1.730108 -1.890782 51 6 0 5.151782 0.880671 -0.328571 52 1 0 4.782737 1.691542 0.295790 53 6 0 6.377573 1.201723 -1.105331 54 1 0 6.275000 2.150322 -1.633710 55 1 0 6.650651 0.430515 -1.822709 56 17 0 7.808163 1.416741 -0.012521 57 1 0 -6.928037 4.075421 0.333240 58 1 0 -6.207857 4.180199 1.785034 59 1 0 -5.562064 4.938861 0.503014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867696 0.0725938 0.0676220 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8066352824 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000041 0.000046 0.000024 Rot= 1.000000 -0.000052 -0.000020 -0.000024 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710597 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10962990D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73405567D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105940 -0.000011965 -0.000091131 2 6 -0.000119121 -0.000157378 -0.000145448 3 6 -0.000056662 -0.000096410 0.000107878 4 6 -0.000048634 -0.000002292 0.000003556 5 6 0.000090115 0.000026733 0.000039799 6 6 0.000086906 0.000010228 0.000033868 7 1 0.000037863 0.000045018 -0.000003988 8 1 0.000050093 0.000029584 -0.000001453 9 1 -0.000009622 -0.000022010 -0.000062298 10 1 0.000005487 0.000024569 -0.000022718 11 1 -0.000119522 -0.000067178 -0.000021019 12 1 -0.000035956 -0.000028264 0.000002895 13 6 0.000116830 0.000177207 0.000012068 14 1 -0.000067204 0.000013734 -0.000024755 15 1 0.000016815 -0.000013585 0.000028140 16 1 -0.000034740 -0.000058491 0.000103891 17 6 -0.000186723 0.000105143 -0.000141410 18 1 -0.000011092 -0.000078390 0.000088406 19 1 0.000079150 -0.000108426 -0.000038687 20 1 0.000026469 0.000029476 0.000090387 21 6 -0.000023546 0.000172946 0.000071157 22 1 0.000080064 -0.000040898 -0.000008903 23 1 0.000015379 0.000000051 -0.000028307 24 1 0.000027127 0.000003167 0.000004460 25 6 0.000026812 0.000020693 0.000023066 26 1 -0.000002205 -0.000000142 0.000000139 27 1 -0.000005193 -0.000008041 -0.000009471 28 6 -0.000018515 0.000009922 0.000010941 29 1 -0.000002902 0.000029079 0.000006769 30 1 -0.000006891 -0.000036021 0.000030494 31 6 0.000052578 0.000077894 0.000000083 32 1 -0.000006983 -0.000023066 -0.000003789 33 6 -0.000029092 -0.000081365 0.000003123 34 6 0.000021175 0.000010778 -0.000086441 35 1 0.000000055 0.000010525 0.000010392 36 1 -0.000042491 0.000006022 0.000021531 37 1 0.000030407 0.000000340 0.000016880 38 6 0.000010494 -0.000016163 0.000005138 39 1 -0.000004365 0.000015151 -0.000015355 40 7 0.000215738 0.000352789 -0.000022283 41 1 -0.000053977 0.000053878 -0.000003331 42 1 0.000007764 0.000011958 0.000003784 43 6 0.000022476 0.000063133 0.000062746 44 1 -0.000025746 -0.000107434 -0.000049520 45 1 0.000016110 0.000025541 -0.000032232 46 6 -0.000095829 -0.000130602 0.000030134 47 6 0.000066054 0.000034344 -0.000025689 48 1 -0.000013637 0.000025056 0.000028727 49 1 -0.000012455 -0.000070145 0.000066637 50 1 -0.000034155 0.000011076 -0.000056895 51 6 0.000144233 -0.000030669 -0.000087331 52 1 -0.000027292 0.000150351 0.000090412 53 6 0.000071174 -0.000158413 -0.000128617 54 1 0.000011158 -0.000025056 0.000013282 55 1 -0.000006265 0.000216410 0.000168557 56 17 -0.000120316 -0.000034526 -0.000084443 57 1 -0.000038207 0.000005323 -0.000032005 58 1 0.000006382 -0.000019167 -0.000078306 59 1 -0.000181513 -0.000342022 0.000126481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352789 RMS 0.000077008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt499 Step number 1 out of a maximum of 20 Point Number: 499 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15200 NET REACTION COORDINATE UP TO THIS POINT = 77.89665 # OF POINTS ALONG THE PATH = 499 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872483 0.663403 0.612047 2 6 0 -2.873741 -0.604546 0.154616 3 6 0 -3.503034 -1.030360 -1.068664 4 6 0 -3.396942 -0.149460 -2.232237 5 6 0 -4.300811 1.089313 -1.868695 6 6 0 -3.879164 1.674639 -0.536512 7 1 0 -1.945767 -0.071465 -0.083072 8 1 0 -2.374992 0.215732 -2.362611 9 1 0 -3.754009 -0.616409 -3.151784 10 1 0 -4.182407 1.807810 -2.683303 11 1 0 -5.350983 0.783823 -1.865051 12 1 0 -2.881858 2.120496 -0.630027 13 6 0 -3.224506 1.285051 1.847749 14 1 0 -2.201718 1.613859 1.650717 15 1 0 -3.815141 2.163147 2.125463 16 1 0 -3.220261 0.606483 2.702712 17 6 0 -5.281893 0.188119 0.959516 18 1 0 -5.277587 -0.580071 1.736816 19 1 0 -5.841350 1.042768 1.347627 20 1 0 -5.839512 -0.200187 0.104414 21 6 0 -4.364159 -2.217635 -1.150286 22 1 0 -3.716128 -3.026252 -1.530978 23 1 0 -4.755105 -2.548560 -0.189000 24 1 0 -5.159369 -2.100197 -1.890167 25 6 0 -2.621525 -1.651322 1.248942 26 1 0 -3.366252 -1.574072 2.045509 27 1 0 -2.732237 -2.658529 0.837519 28 6 0 -1.213383 -1.526462 1.861533 29 1 0 -1.112557 -0.557469 2.358067 30 1 0 -1.135412 -2.287248 2.648111 31 6 0 0.756285 -0.688020 0.622945 32 1 0 0.580924 0.240839 1.169013 33 6 0 -0.082867 -1.707531 0.874825 34 6 0 0.034382 -3.077582 0.266968 35 1 0 -0.841032 -3.331998 -0.342853 36 1 0 0.911911 -3.186167 -0.368762 37 1 0 0.095448 -3.839583 1.051663 38 6 0 1.963072 -0.660535 -0.264395 39 1 0 1.863444 0.163880 -0.982532 40 7 0 -6.023157 4.081797 0.791693 41 1 0 -4.567072 2.483102 -0.247371 42 1 0 2.043915 -1.577012 -0.853260 43 6 0 3.256246 -0.434647 0.544637 44 1 0 3.135776 0.457970 1.166699 45 1 0 3.386425 -1.280775 1.231516 46 6 0 4.492353 -0.290541 -0.308145 47 6 0 4.904369 -1.517000 -1.072350 48 1 0 5.897634 -1.433123 -1.512553 49 1 0 4.911409 -2.388761 -0.408977 50 1 0 4.201612 -1.739840 -1.883307 51 6 0 5.150185 0.879730 -0.328175 52 1 0 4.780134 1.690490 0.296765 53 6 0 6.374925 1.204086 -1.105201 54 1 0 6.270736 2.154322 -1.630172 55 1 0 6.649244 0.436800 -1.824935 56 17 0 7.805515 1.416940 -0.012907 57 1 0 -6.927344 4.077754 0.330835 58 1 0 -6.209772 4.180459 1.784144 59 1 0 -5.559762 4.937006 0.503794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867799 0.0726117 0.0676344 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8355676067 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000117 0.000032 0.000037 Rot= 1.000000 -0.000053 -0.000024 -0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710443 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10960512D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73445600D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127105 0.000031039 0.000110926 2 6 0.000143738 0.000204885 0.000230731 3 6 0.000043113 0.000113234 -0.000164226 4 6 0.000057680 0.000020013 -0.000020914 5 6 -0.000119608 -0.000046000 -0.000024879 6 6 -0.000087625 -0.000031506 -0.000068586 7 1 -0.000041854 -0.000053968 -0.000001121 8 1 -0.000080566 -0.000037584 0.000006166 9 1 0.000023529 0.000042536 0.000096975 10 1 -0.000021630 -0.000025400 0.000015283 11 1 0.000163973 0.000089120 0.000026403 12 1 0.000023674 0.000025746 -0.000010698 13 6 -0.000115516 -0.000289068 -0.000045267 14 1 0.000081073 0.000037569 0.000008895 15 1 -0.000017793 0.000005996 -0.000040687 16 1 0.000045498 0.000106623 -0.000063973 17 6 0.000220856 -0.000133309 0.000195989 18 1 0.000037932 0.000096360 -0.000107658 19 1 -0.000115277 0.000134230 0.000049209 20 1 -0.000043847 -0.000033971 -0.000106655 21 6 -0.000013151 -0.000199239 -0.000138817 22 1 -0.000103893 0.000114641 0.000060827 23 1 -0.000029876 -0.000024334 0.000037991 24 1 0.000041620 -0.000042692 0.000016315 25 6 -0.000027411 -0.000035398 -0.000014534 26 1 0.000003624 0.000000227 -0.000008275 27 1 0.000010417 0.000005139 0.000012975 28 6 0.000025943 -0.000022209 -0.000019828 29 1 0.000001439 -0.000025815 -0.000005222 30 1 0.000006741 0.000033087 -0.000031494 31 6 -0.000052120 -0.000086259 0.000004143 32 1 0.000003002 0.000035823 0.000003736 33 6 0.000049089 0.000080006 -0.000027614 34 6 0.000006464 0.000063208 0.000102976 35 1 -0.000081327 -0.000038712 -0.000077469 36 1 0.000095731 0.000008742 -0.000044730 37 1 -0.000021578 -0.000064012 0.000038969 38 6 -0.000013550 0.000021817 -0.000008073 39 1 0.000001351 -0.000020029 0.000019006 40 7 -0.000243187 -0.000398498 -0.000064912 41 1 0.000051766 -0.000069524 0.000003385 42 1 -0.000006914 -0.000005760 -0.000002245 43 6 -0.000024704 -0.000117741 -0.000090522 44 1 0.000022216 0.000161114 0.000073065 45 1 -0.000021707 -0.000045239 0.000044025 46 6 0.000125049 0.000137922 -0.000036170 47 6 -0.000041608 -0.000128690 -0.000002068 48 1 -0.000063842 -0.000041451 0.000030634 49 1 -0.000015619 0.000139826 -0.000153692 50 1 0.000120343 0.000019884 0.000102825 51 6 -0.000169097 0.000057903 0.000113739 52 1 0.000034119 -0.000187213 -0.000109758 53 6 -0.000087643 0.000247629 0.000181056 54 1 -0.000006878 0.000022373 -0.000012295 55 1 0.000004438 -0.000286719 -0.000218998 56 17 0.000103634 0.000030245 0.000077708 57 1 0.000075957 -0.000003638 0.000040970 58 1 -0.000034772 0.000008692 0.000113577 59 1 0.000205687 0.000398350 -0.000097116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398498 RMS 0.000099416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt500 Step number 1 out of a maximum of 20 Point Number: 500 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15711 NET REACTION COORDINATE UP TO THIS POINT = 78.05376 # OF POINTS ALONG THE PATH = 500 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872262 0.663012 0.612753 2 6 0 -2.873676 -0.604289 0.154848 3 6 0 -3.503217 -1.030038 -1.068967 4 6 0 -3.397757 -0.148587 -2.231945 5 6 0 -4.301300 1.090053 -1.867638 6 6 0 -3.879038 1.674624 -0.535578 7 1 0 -1.945717 -0.071627 -0.083140 8 1 0 -2.376032 0.216445 -2.362774 9 1 0 -3.755379 -0.615123 -3.151186 10 1 0 -4.183325 1.808700 -2.682079 11 1 0 -5.351229 0.785286 -1.863224 12 1 0 -2.881686 2.120366 -0.629250 13 6 0 -3.223584 1.283770 1.847849 14 1 0 -2.200698 1.613085 1.650655 15 1 0 -3.814287 2.161792 2.125917 16 1 0 -3.218101 0.605523 2.702596 17 6 0 -5.281130 0.187647 0.960844 18 1 0 -5.275828 -0.579945 1.738111 19 1 0 -5.841712 1.042486 1.348444 20 1 0 -5.838591 -0.201592 0.105635 21 6 0 -4.363974 -2.218115 -1.151124 22 1 0 -3.716254 -3.026127 -1.532377 23 1 0 -4.754755 -2.549744 -0.189807 24 1 0 -5.159504 -2.100624 -1.890569 25 6 0 -2.621180 -1.651990 1.248176 26 1 0 -3.365674 -1.575341 2.045023 27 1 0 -2.731839 -2.658898 0.836115 28 6 0 -1.212894 -1.527323 1.860507 29 1 0 -1.111917 -0.558252 2.356784 30 1 0 -1.134922 -2.287693 2.647352 31 6 0 0.754116 -0.687786 0.619111 32 1 0 0.576081 0.242584 1.161885 33 6 0 -0.082165 -1.708710 0.874206 34 6 0 0.039593 -3.080791 0.271938 35 1 0 -0.839671 -3.344889 -0.328795 36 1 0 0.912402 -3.185769 -0.371279 37 1 0 0.113240 -3.838861 1.059738 38 6 0 1.961770 -0.660102 -0.266917 39 1 0 1.862026 0.162910 -0.986529 40 7 0 -6.023594 4.081972 0.791893 41 1 0 -4.566567 2.482927 -0.245731 42 1 0 2.044933 -1.577501 -0.854049 43 6 0 3.253447 -0.431261 0.543609 44 1 0 3.132147 0.463644 1.162987 45 1 0 3.382666 -1.275569 1.233168 46 6 0 4.490682 -0.288914 -0.307861 47 6 0 4.899751 -1.514709 -1.075134 48 1 0 5.903756 -1.442757 -1.491833 49 1 0 4.877990 -2.392850 -0.421848 50 1 0 4.212603 -1.717814 -1.903858 51 6 0 5.150538 0.880004 -0.326036 52 1 0 4.781559 1.690201 0.299309 53 6 0 6.375370 1.202092 -1.103827 54 1 0 6.271550 2.150944 -1.631452 55 1 0 6.647687 0.431542 -1.822179 56 17 0 7.807273 1.417048 -0.012932 57 1 0 -6.927737 4.078049 0.331095 58 1 0 -6.210483 4.180021 1.784702 59 1 0 -5.560457 4.938675 0.504802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867428 0.0726152 0.0676347 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8353626591 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000035 -0.000012 -0.000007 Rot= 1.000000 -0.000063 -0.000033 -0.000022 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710567 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11116963D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73413737D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080821 -0.000011179 -0.000078401 2 6 -0.000110754 -0.000120092 -0.000146464 3 6 0.000015390 -0.000051792 0.000131971 4 6 -0.000033939 -0.000018708 -0.000000258 5 6 0.000049463 0.000019235 0.000003687 6 6 -0.000013384 -0.000002088 0.000046479 7 1 0.000018517 0.000016661 -0.000009939 8 1 0.000047775 0.000025864 -0.000000698 9 1 -0.000013188 -0.000020484 -0.000063696 10 1 0.000007161 0.000013255 -0.000011819 11 1 -0.000094328 -0.000052968 -0.000011290 12 1 0.000022238 0.000015093 0.000007139 13 6 0.000110925 0.000185985 0.000003141 14 1 -0.000091541 0.000000041 -0.000022281 15 1 0.000030110 -0.000013348 0.000021731 16 1 -0.000031544 -0.000068512 0.000105620 17 6 -0.000178080 0.000161616 -0.000111900 18 1 -0.000024770 -0.000086805 0.000099390 19 1 0.000106620 -0.000141783 -0.000049421 20 1 0.000029502 0.000026971 0.000079604 21 6 -0.000060855 0.000135091 0.000102972 22 1 0.000077652 -0.000049217 -0.000016411 23 1 0.000029771 0.000027295 -0.000056062 24 1 0.000017858 -0.000001674 -0.000016092 25 6 0.000019294 0.000007788 0.000021016 26 1 0.000006241 -0.000008163 -0.000006879 27 1 -0.000002433 -0.000005030 -0.000004843 28 6 -0.000006672 0.000002973 0.000016169 29 1 -0.000007944 -0.000001632 -0.000000995 30 1 0.000001618 -0.000013102 0.000005560 31 6 0.000023423 0.000048168 -0.000010598 32 1 -0.000004224 -0.000015914 -0.000000427 33 6 -0.000035152 -0.000037663 0.000031159 34 6 -0.000032982 -0.000099839 -0.000063094 35 1 0.000119528 0.000042730 0.000054787 36 1 -0.000047952 -0.000021218 0.000052327 37 1 -0.000021006 0.000075632 -0.000061859 38 6 0.000015354 0.000010315 -0.000002591 39 1 0.000000758 0.000011339 -0.000014509 40 7 0.000135438 0.000285902 0.000046943 41 1 -0.000016802 0.000029858 -0.000000640 42 1 0.000004626 -0.000014299 -0.000005132 43 6 0.000011642 0.000070664 0.000058286 44 1 -0.000014839 -0.000103790 -0.000050842 45 1 0.000010218 0.000038794 -0.000023592 46 6 -0.000079497 -0.000088733 0.000016217 47 6 -0.000015490 0.000174443 0.000018610 48 1 0.000146986 0.000035298 -0.000061149 49 1 -0.000006424 -0.000177749 0.000165647 50 1 -0.000129757 -0.000014105 -0.000130485 51 6 0.000100671 -0.000043408 -0.000059711 52 1 -0.000021194 0.000124961 0.000075682 53 6 0.000062400 -0.000176580 -0.000118060 54 1 0.000014791 -0.000004075 -0.000001805 55 1 -0.000000442 0.000194259 0.000158039 56 17 -0.000092195 -0.000028118 -0.000057099 57 1 0.000011125 0.000005714 -0.000002985 58 1 0.000013223 -0.000027401 -0.000152757 59 1 -0.000153750 -0.000266476 0.000102609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285902 RMS 0.000075308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt501 Step number 1 out of a maximum of 20 Point Number: 501 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14922 NET REACTION COORDINATE UP TO THIS POINT = 78.20298 # OF POINTS ALONG THE PATH = 501 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871927 0.662375 0.613096 2 6 0 -2.873506 -0.605180 0.153976 3 6 0 -3.503241 -1.029863 -1.069471 4 6 0 -3.397601 -0.148056 -2.232321 5 6 0 -4.301544 1.090273 -1.867133 6 6 0 -3.879233 1.674534 -0.534658 7 1 0 -1.945561 -0.072202 -0.083751 8 1 0 -2.375785 0.217462 -2.362699 9 1 0 -3.755009 -0.614129 -3.152147 10 1 0 -4.183720 1.809484 -2.681170 11 1 0 -5.351628 0.784738 -1.863021 12 1 0 -2.881861 2.120630 -0.628220 13 6 0 -3.223277 1.282997 1.848893 14 1 0 -2.200673 1.611947 1.651533 15 1 0 -3.813542 2.161033 2.127548 16 1 0 -3.218627 0.603760 2.703332 17 6 0 -5.281071 0.186960 0.961067 18 1 0 -5.276482 -0.581999 1.737636 19 1 0 -5.840085 1.041245 1.350349 20 1 0 -5.839253 -0.200461 0.105916 21 6 0 -4.364433 -2.217138 -1.151663 22 1 0 -3.716226 -3.025769 -1.532081 23 1 0 -4.755569 -2.548040 -0.190506 24 1 0 -5.159348 -2.099686 -1.891890 25 6 0 -2.620782 -1.653148 1.247052 26 1 0 -3.366604 -1.578447 2.042818 27 1 0 -2.728934 -2.659989 0.833971 28 6 0 -1.213520 -1.526388 1.861121 29 1 0 -1.113686 -0.556372 2.355629 30 1 0 -1.135896 -2.285349 2.649353 31 6 0 0.754381 -0.689037 0.619138 32 1 0 0.576284 0.242363 1.160032 33 6 0 -0.082009 -1.709487 0.876146 34 6 0 0.038634 -3.082329 0.274857 35 1 0 -0.825583 -3.333356 -0.351820 36 1 0 0.927889 -3.198087 -0.343035 37 1 0 0.079666 -3.842106 1.062633 38 6 0 1.961878 -0.663332 -0.267255 39 1 0 1.859893 0.155121 -0.991887 40 7 0 -6.023303 4.081411 0.792752 41 1 0 -4.566772 2.482887 -0.244542 42 1 0 2.047282 -1.583978 -0.849120 43 6 0 3.252642 -0.426343 0.542091 44 1 0 3.128576 0.471180 1.156361 45 1 0 3.384078 -1.266253 1.236384 46 6 0 4.489765 -0.286560 -0.309469 47 6 0 4.895546 -1.512942 -1.077784 48 1 0 5.906793 -1.449974 -1.479877 49 1 0 4.854104 -2.395048 -0.429400 50 1 0 4.217410 -1.702956 -1.917927 51 6 0 5.152814 0.880631 -0.327925 52 1 0 4.786240 1.693008 0.296808 53 6 0 6.379063 1.198671 -1.105067 54 1 0 6.276747 2.145114 -1.637379 55 1 0 6.653676 0.425659 -1.818646 56 17 0 7.807542 1.418221 -0.011618 57 1 0 -6.928351 4.075305 0.333771 58 1 0 -6.208103 4.180125 1.785427 59 1 0 -5.562339 4.937637 0.503584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866876 0.0726089 0.0676323 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8328758524 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000039 -0.000053 -0.000057 Rot= 1.000000 -0.000025 -0.000014 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710437 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11125150D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73357103D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076975 0.000029996 0.000094153 2 6 0.000108742 0.000163018 0.000212883 3 6 -0.000016741 0.000047034 -0.000189334 4 6 0.000043677 0.000053397 0.000001047 5 6 -0.000064601 -0.000018771 0.000013824 6 6 0.000044854 -0.000003646 -0.000083658 7 1 -0.000012862 -0.000018220 0.000001149 8 1 -0.000075295 -0.000032554 0.000000267 9 1 0.000020251 0.000032079 0.000085572 10 1 -0.000019779 -0.000019145 0.000005143 11 1 0.000124268 0.000062479 0.000012543 12 1 -0.000058430 -0.000033483 -0.000017571 13 6 -0.000132907 -0.000276946 -0.000028348 14 1 0.000129400 0.000042020 0.000007403 15 1 -0.000035531 -0.000000017 -0.000030359 16 1 0.000041480 0.000116108 -0.000065793 17 6 0.000204560 -0.000214007 0.000163632 18 1 0.000046554 0.000109690 -0.000116722 19 1 -0.000153991 0.000177113 0.000065578 20 1 -0.000051540 -0.000030180 -0.000098700 21 6 0.000030639 -0.000153360 -0.000182472 22 1 -0.000104481 0.000122454 0.000070215 23 1 -0.000051456 -0.000050075 0.000069227 24 1 0.000051026 -0.000039357 0.000042294 25 6 -0.000021831 -0.000031196 -0.000024704 26 1 -0.000009382 0.000008420 0.000000500 27 1 0.000010897 0.000002735 0.000006785 28 6 0.000003305 -0.000018596 -0.000035863 29 1 0.000008620 0.000025711 0.000010054 30 1 -0.000005969 0.000000572 0.000006106 31 6 -0.000036666 -0.000078465 0.000011292 32 1 0.000009043 0.000016210 0.000010509 33 6 0.000065403 0.000025653 -0.000051668 34 6 0.000091575 0.000198037 0.000094764 35 1 -0.000225200 -0.000048779 -0.000133740 36 1 0.000111989 0.000024119 -0.000076599 37 1 0.000006746 -0.000146769 0.000130520 38 6 -0.000028333 -0.000031780 0.000001163 39 1 -0.000002351 -0.000013517 0.000018494 40 7 -0.000137851 -0.000315972 -0.000147381 41 1 0.000000962 -0.000050097 0.000002467 42 1 -0.000005821 0.000027179 0.000013757 43 6 -0.000035582 -0.000082883 -0.000092554 44 1 0.000020576 0.000152754 0.000076628 45 1 -0.000010970 -0.000064051 0.000036905 46 6 0.000086662 0.000101809 -0.000032894 47 6 -0.000003896 -0.000259127 -0.000068132 48 1 -0.000242412 -0.000014911 0.000076568 49 1 0.000054558 0.000254325 -0.000225310 50 1 0.000179363 0.000004834 0.000207755 51 6 -0.000100864 0.000067074 0.000069729 52 1 0.000025743 -0.000153815 -0.000091074 53 6 -0.000061511 0.000234018 0.000154109 54 1 -0.000016330 -0.000002603 0.000008058 55 1 0.000001569 -0.000252727 -0.000213691 56 17 0.000136883 0.000037184 0.000084240 57 1 0.000017562 -0.000006059 0.000007619 58 1 -0.000049569 0.000013701 0.000211704 59 1 0.000172221 0.000311382 -0.000078091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315972 RMS 0.000102452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt502 Step number 1 out of a maximum of 20 Point Number: 502 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15860 NET REACTION COORDINATE UP TO THIS POINT = 78.36158 # OF POINTS ALONG THE PATH = 502 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872743 0.662064 0.612860 2 6 0 -2.873978 -0.604783 0.154274 3 6 0 -3.503263 -1.030402 -1.069700 4 6 0 -3.397881 -0.148502 -2.232290 5 6 0 -4.301708 1.089823 -1.867396 6 6 0 -3.879572 1.674067 -0.535187 7 1 0 -1.946085 -0.071744 -0.083361 8 1 0 -2.376300 0.216925 -2.362986 9 1 0 -3.755438 -0.614672 -3.151758 10 1 0 -4.183868 1.808739 -2.681628 11 1 0 -5.351588 0.784749 -1.863155 12 1 0 -2.882382 2.119877 -0.628762 13 6 0 -3.224468 1.282484 1.848364 14 1 0 -2.201280 1.611472 1.651757 15 1 0 -3.814928 2.160803 2.126107 16 1 0 -3.219708 0.604172 2.703019 17 6 0 -5.281652 0.186288 0.960575 18 1 0 -5.276333 -0.581544 1.737521 19 1 0 -5.842482 1.040957 1.348572 20 1 0 -5.839103 -0.202640 0.105167 21 6 0 -4.363925 -2.218534 -1.151770 22 1 0 -3.715935 -3.027277 -1.530885 23 1 0 -4.756035 -2.548974 -0.190509 24 1 0 -5.158509 -2.101945 -1.892289 25 6 0 -2.621236 -1.652872 1.247193 26 1 0 -3.367605 -1.578753 2.042532 27 1 0 -2.728119 -2.659748 0.833886 28 6 0 -1.214363 -1.525126 1.861857 29 1 0 -1.114845 -0.554688 2.355877 30 1 0 -1.136807 -2.283674 2.650585 31 6 0 0.756398 -0.689402 0.623695 32 1 0 0.580929 0.240853 1.167416 33 6 0 -0.082715 -1.708293 0.877123 34 6 0 0.033630 -3.078868 0.270123 35 1 0 -0.821830 -3.315997 -0.375379 36 1 0 0.933696 -3.200588 -0.331505 37 1 0 0.050891 -3.844498 1.053886 38 6 0 1.962784 -0.663905 -0.264031 39 1 0 1.859596 0.154420 -0.988592 40 7 0 -6.024059 4.079994 0.794650 41 1 0 -4.567379 2.482112 -0.245141 42 1 0 2.046789 -1.584402 -0.846119 43 6 0 3.254972 -0.427024 0.542966 44 1 0 3.132365 0.471039 1.157550 45 1 0 3.387438 -1.267056 1.237184 46 6 0 4.491121 -0.286470 -0.310403 47 6 0 4.898023 -1.513256 -1.077083 48 1 0 5.898711 -1.439816 -1.500895 49 1 0 4.883065 -2.389619 -0.421401 50 1 0 4.205773 -1.720156 -1.900425 51 6 0 5.152761 0.881454 -0.329247 52 1 0 4.784897 1.692515 0.295644 53 6 0 6.378800 1.201443 -1.105969 54 1 0 6.276487 2.149394 -1.635427 55 1 0 6.651965 0.429471 -1.822447 56 17 0 7.808817 1.417442 -0.012810 57 1 0 -6.929308 4.073638 0.335958 58 1 0 -6.208846 4.177972 1.787931 59 1 0 -5.563650 4.937627 0.505971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868098 0.0725864 0.0676184 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8064025863 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000084 0.000040 -0.000002 Rot= 1.000000 -0.000047 -0.000017 -0.000023 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710489 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10988777D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73344420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041621 -0.000006043 -0.000102989 2 6 -0.000063158 -0.000138128 -0.000120969 3 6 -0.000007397 -0.000008526 0.000149385 4 6 -0.000053417 -0.000045085 -0.000034926 5 6 0.000013409 0.000001250 -0.000019787 6 6 -0.000113983 -0.000041750 0.000075102 7 1 0.000003654 0.000002170 -0.000009541 8 1 0.000060139 0.000021763 0.000002942 9 1 -0.000009771 -0.000013340 -0.000058291 10 1 0.000004918 0.000012116 -0.000009184 11 1 -0.000070427 -0.000039124 -0.000006913 12 1 0.000089050 0.000060352 0.000015757 13 6 0.000149341 0.000226715 -0.000043769 14 1 -0.000141888 -0.000013038 -0.000017721 15 1 0.000027370 -0.000033803 0.000018619 16 1 -0.000035547 -0.000081876 0.000122916 17 6 -0.000212914 0.000261231 -0.000127689 18 1 -0.000023525 -0.000115382 0.000123938 19 1 0.000160568 -0.000203282 -0.000080867 20 1 0.000054260 0.000036731 0.000096250 21 6 -0.000091543 0.000114196 0.000135289 22 1 0.000100890 -0.000056842 -0.000025505 23 1 0.000060723 0.000038402 -0.000071130 24 1 0.000001294 0.000008570 -0.000039431 25 6 0.000013802 0.000018274 0.000035186 26 1 0.000009276 -0.000009805 -0.000006719 27 1 -0.000005113 -0.000001498 0.000003255 28 6 0.000006053 0.000020935 0.000053201 29 1 -0.000013137 -0.000055388 -0.000014314 30 1 0.000012104 0.000014483 -0.000031094 31 6 0.000042441 0.000062755 -0.000007501 32 1 -0.000002761 0.000002969 0.000007943 33 6 -0.000070264 -0.000003691 0.000063984 34 6 -0.000104673 -0.000228206 -0.000102396 35 1 0.000237217 0.000040007 0.000162597 36 1 -0.000159127 -0.000011120 0.000043041 37 1 0.000018773 0.000141159 -0.000158298 38 6 0.000032797 0.000021709 0.000013554 39 1 0.000003673 0.000019484 -0.000004840 40 7 0.000076617 0.000264015 0.000075747 41 1 0.000015436 0.000027543 -0.000000405 42 1 0.000001616 -0.000026068 -0.000016742 43 6 0.000027379 0.000075528 0.000062049 44 1 -0.000016751 -0.000125282 -0.000050198 45 1 0.000006856 0.000031203 -0.000027254 46 6 -0.000062380 -0.000064579 0.000026017 47 6 -0.000039832 0.000257489 0.000069915 48 1 0.000264727 0.000024594 -0.000109014 49 1 -0.000028041 -0.000253038 0.000223623 50 1 -0.000168175 -0.000028983 -0.000182330 51 6 0.000071323 -0.000049485 -0.000047321 52 1 -0.000026241 0.000119117 0.000075840 53 6 0.000063033 -0.000191135 -0.000118952 54 1 0.000012213 0.000023238 -0.000008422 55 1 -0.000000874 0.000193225 0.000154094 56 17 -0.000085834 -0.000029246 -0.000072816 57 1 0.000043339 0.000013346 0.000019339 58 1 0.000029235 -0.000015521 -0.000219039 59 1 -0.000148372 -0.000265307 0.000116782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265307 RMS 0.000094787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt503 Step number 1 out of a maximum of 20 Point Number: 503 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15105 NET REACTION COORDINATE UP TO THIS POINT = 78.51262 # OF POINTS ALONG THE PATH = 503 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873101 0.662360 0.612792 2 6 0 -2.873780 -0.604964 0.154949 3 6 0 -3.502907 -1.030498 -1.068583 4 6 0 -3.397293 -0.149243 -2.231882 5 6 0 -4.301829 1.088988 -1.867782 6 6 0 -3.880363 1.673996 -0.535368 7 1 0 -1.946019 -0.071626 -0.082662 8 1 0 -2.375558 0.216482 -2.362229 9 1 0 -3.754314 -0.616001 -3.151475 10 1 0 -4.183899 1.807819 -2.682102 11 1 0 -5.351761 0.783208 -1.863919 12 1 0 -2.883102 2.120676 -0.628562 13 6 0 -3.225124 1.283645 1.848472 14 1 0 -2.202517 1.612777 1.651448 15 1 0 -3.815947 2.161512 2.126509 16 1 0 -3.220507 0.604784 2.703170 17 6 0 -5.282070 0.186562 0.960488 18 1 0 -5.277419 -0.582076 1.737347 19 1 0 -5.841494 1.040812 1.349155 20 1 0 -5.839741 -0.201468 0.105270 21 6 0 -4.363674 -2.218270 -1.150641 22 1 0 -3.715198 -3.026766 -1.530797 23 1 0 -4.754827 -2.548969 -0.189445 24 1 0 -5.158556 -2.101237 -1.891015 25 6 0 -2.621088 -1.652149 1.248793 26 1 0 -3.366172 -1.576136 2.045104 27 1 0 -2.730462 -2.659265 0.836783 28 6 0 -1.213198 -1.526126 1.861655 29 1 0 -1.113048 -0.557211 2.358126 30 1 0 -1.134512 -2.286708 2.648139 31 6 0 0.757352 -0.688150 0.624021 32 1 0 0.583090 0.240507 1.170849 33 6 0 -0.082795 -1.707008 0.875036 34 6 0 0.032139 -3.076531 0.264991 35 1 0 -0.834364 -3.320779 -0.360990 36 1 0 0.919226 -3.191258 -0.356095 37 1 0 0.072611 -3.841465 1.047614 38 6 0 1.963702 -0.661146 -0.263963 39 1 0 1.862836 0.161764 -0.983654 40 7 0 -6.024561 4.079544 0.795094 41 1 0 -4.568300 2.482070 -0.245661 42 1 0 2.044795 -1.578738 -0.851178 43 6 0 3.257032 -0.432449 0.543840 44 1 0 3.136061 0.461213 1.164370 45 1 0 3.388371 -1.277139 1.232302 46 6 0 4.492742 -0.288490 -0.309586 47 6 0 4.903806 -1.515011 -1.074171 48 1 0 5.897041 -1.432156 -1.515511 49 1 0 4.910640 -2.386926 -0.410733 50 1 0 4.200135 -1.737601 -1.884564 51 6 0 5.150877 0.881487 -0.329340 52 1 0 4.781138 1.692008 0.295830 53 6 0 6.375866 1.205247 -1.106259 54 1 0 6.272541 2.155734 -1.631082 55 1 0 6.649470 0.437593 -1.826179 56 17 0 7.806794 1.416781 -0.013797 57 1 0 -6.929092 4.074637 0.335143 58 1 0 -6.210404 4.177803 1.787597 59 1 0 -5.562507 4.935684 0.507096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3869027 0.0725926 0.0676235 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8235631141 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000081 0.000040 0.000048 Rot= 1.000000 -0.000054 -0.000021 -0.000022 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710530 A.U. after 11 cycles NFock= 11 Conv=0.89D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10924034D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73459708D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026512 0.000013561 0.000091172 2 6 0.000067184 0.000132353 0.000138780 3 6 -0.000028921 -0.000018557 -0.000159917 4 6 0.000028012 0.000065797 0.000026298 5 6 -0.000013310 -0.000008936 0.000036973 6 6 0.000136936 0.000021413 -0.000091125 7 1 -0.000007061 -0.000006429 0.000005571 8 1 -0.000070285 -0.000020282 0.000001720 9 1 0.000019957 0.000023149 0.000065809 10 1 -0.000013644 -0.000006906 -0.000006677 11 1 0.000079427 0.000034172 0.000005213 12 1 -0.000115196 -0.000072100 -0.000023772 13 6 -0.000118122 -0.000232183 0.000014500 14 1 0.000125996 0.000056408 -0.000002189 15 1 -0.000015372 0.000007086 -0.000023393 16 1 0.000033299 0.000102193 -0.000048732 17 6 0.000179048 -0.000248911 0.000132913 18 1 0.000044344 0.000102185 -0.000105666 19 1 -0.000171278 0.000193344 0.000075774 20 1 -0.000059224 -0.000028114 -0.000090452 21 6 0.000053603 -0.000077046 -0.000179193 22 1 -0.000095645 0.000116951 0.000069157 23 1 -0.000062549 -0.000058880 0.000073834 24 1 0.000063209 -0.000037576 0.000057398 25 6 -0.000006375 -0.000025564 -0.000021299 26 1 -0.000008237 0.000010759 0.000005599 27 1 0.000006941 -0.000000383 -0.000000066 28 6 -0.000015366 -0.000029737 -0.000071927 29 1 0.000015752 0.000075335 0.000022398 30 1 -0.000016459 -0.000037977 0.000044703 31 6 -0.000024175 -0.000063808 0.000013825 32 1 -0.000004317 0.000010994 -0.000003537 33 6 0.000074141 -0.000019217 -0.000073092 34 6 0.000128248 0.000299386 0.000061071 35 1 -0.000295307 -0.000062658 -0.000189318 36 1 0.000167943 0.000022166 -0.000068870 37 1 0.000017916 -0.000190426 0.000209639 38 6 -0.000034193 -0.000032695 -0.000015164 39 1 -0.000006943 -0.000015148 0.000005068 40 7 -0.000072932 -0.000240915 -0.000171559 41 1 -0.000025917 -0.000030812 -0.000001072 42 1 -0.000000308 0.000036986 0.000010676 43 6 -0.000021381 -0.000097686 -0.000058259 44 1 0.000010346 0.000138894 0.000065827 45 1 -0.000007536 -0.000047313 0.000030969 46 6 0.000055790 0.000018324 -0.000030198 47 6 0.000081692 -0.000257225 -0.000090594 48 1 -0.000275066 -0.000016494 0.000153226 49 1 0.000002390 0.000215709 -0.000208965 50 1 0.000172006 0.000049045 0.000149047 51 6 -0.000034832 0.000073734 0.000041576 52 1 0.000019829 -0.000100394 -0.000061194 53 6 -0.000040439 0.000196977 0.000114445 54 1 -0.000005148 -0.000022110 0.000009982 55 1 -0.000004206 -0.000170149 -0.000131247 56 17 0.000037077 0.000014680 0.000029229 57 1 -0.000007017 -0.000008041 -0.000009468 58 1 -0.000054711 0.000006421 0.000238313 59 1 0.000136898 0.000246650 -0.000063755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299386 RMS 0.000097541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000173684 Current lowest Hessian eigenvalue = 0.0000044523 Pt504 Step number 1 out of a maximum of 20 Point Number: 504 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15417 NET REACTION COORDINATE UP TO THIS POINT = 78.66679 # OF POINTS ALONG THE PATH = 504 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872676 0.662363 0.613803 2 6 0 -2.873809 -0.604467 0.155278 3 6 0 -3.503560 -1.030306 -1.068392 4 6 0 -3.398630 -0.148536 -2.231169 5 6 0 -4.302362 1.089745 -1.866440 6 6 0 -3.879957 1.674177 -0.534407 7 1 0 -1.946132 -0.071317 -0.082813 8 1 0 -2.377064 0.216802 -2.362203 9 1 0 -3.756290 -0.615028 -3.150459 10 1 0 -4.184734 1.808567 -2.680814 11 1 0 -5.352238 0.784575 -1.861974 12 1 0 -2.882946 2.120007 -0.628421 13 6 0 -3.223977 1.283111 1.848979 14 1 0 -2.201065 1.612646 1.651717 15 1 0 -3.814793 2.160998 2.127197 16 1 0 -3.218248 0.604820 2.703653 17 6 0 -5.281464 0.186338 0.961917 18 1 0 -5.275713 -0.581317 1.739040 19 1 0 -5.842587 1.040991 1.349740 20 1 0 -5.838906 -0.202937 0.106638 21 6 0 -4.364048 -2.218434 -1.150396 22 1 0 -3.716404 -3.026300 -1.531879 23 1 0 -4.754664 -2.550394 -0.189027 24 1 0 -5.159803 -2.100982 -1.889515 25 6 0 -2.620651 -1.652273 1.248339 26 1 0 -3.364678 -1.575665 2.045649 27 1 0 -2.731562 -2.659138 0.836227 28 6 0 -1.212056 -1.527684 1.859930 29 1 0 -1.110872 -0.558644 2.356568 30 1 0 -1.133751 -2.288495 2.646514 31 6 0 0.755388 -0.687574 0.619666 32 1 0 0.578293 0.241827 1.164350 33 6 0 -0.081727 -1.708247 0.872872 34 6 0 0.038604 -3.078921 0.267509 35 1 0 -0.841341 -3.340551 -0.333729 36 1 0 0.911426 -3.183508 -0.375860 37 1 0 0.111415 -3.838896 1.053834 38 6 0 1.962633 -0.659062 -0.266846 39 1 0 1.863124 0.165488 -0.984732 40 7 0 -6.025320 4.080307 0.794291 41 1 0 -4.567952 2.482094 -0.244372 42 1 0 2.044808 -1.575224 -0.855925 43 6 0 3.254974 -0.432802 0.543449 44 1 0 3.134553 0.460892 1.164815 45 1 0 3.384135 -1.278677 1.231092 46 6 0 4.491811 -0.289170 -0.308506 47 6 0 4.902306 -1.514616 -1.075418 48 1 0 5.902141 -1.437310 -1.500329 49 1 0 4.891661 -2.390711 -0.419210 50 1 0 4.209718 -1.724615 -1.897746 51 6 0 5.150480 0.880515 -0.326780 52 1 0 4.780797 1.690150 0.298970 53 6 0 6.374768 1.204496 -1.104618 54 1 0 6.270308 2.154296 -1.630269 55 1 0 6.647096 0.435633 -1.824626 56 17 0 7.807031 1.417770 -0.014100 57 1 0 -6.929351 4.076316 0.333147 58 1 0 -6.212634 4.177834 1.787251 59 1 0 -5.562248 4.937254 0.507675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868563 0.0726024 0.0676252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8124171347 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000024 -0.000001 0.000015 Rot= 1.000000 -0.000067 -0.000038 -0.000025 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710492 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11066358D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73399440D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021531 -0.000005101 -0.000092700 2 6 -0.000089105 -0.000119425 -0.000112291 3 6 0.000053847 0.000040353 0.000162411 4 6 -0.000029988 -0.000071243 -0.000054260 5 6 -0.000012502 -0.000005768 -0.000031525 6 6 -0.000203169 -0.000051300 0.000079596 7 1 0.000011513 -0.000000031 -0.000012099 8 1 0.000065010 0.000024251 0.000002742 9 1 -0.000011898 -0.000006272 -0.000048487 10 1 0.000003268 0.000005071 0.000004067 11 1 -0.000060804 -0.000026768 -0.000001999 12 1 0.000150387 0.000100088 0.000023408 13 6 0.000160276 0.000193644 -0.000054331 14 1 -0.000155919 -0.000018068 -0.000015952 15 1 0.000024582 -0.000009419 0.000019264 16 1 -0.000033771 -0.000086796 0.000115294 17 6 -0.000207546 0.000309534 -0.000114613 18 1 -0.000032094 -0.000115640 0.000120903 19 1 0.000194345 -0.000240308 -0.000092115 20 1 0.000060117 0.000033202 0.000109873 21 6 -0.000130506 0.000074034 0.000170906 22 1 0.000103681 -0.000080959 -0.000037987 23 1 0.000065642 0.000059561 -0.000095130 24 1 -0.000007251 0.000000791 -0.000054415 25 6 0.000014085 0.000009494 0.000032345 26 1 0.000013698 -0.000015493 -0.000017179 27 1 -0.000002670 -0.000003036 0.000003726 28 6 0.000028351 0.000022937 0.000076779 29 1 -0.000024287 -0.000098873 -0.000028601 30 1 0.000023397 0.000047357 -0.000060987 31 6 0.000027733 0.000070342 -0.000017480 32 1 -0.000001276 -0.000001701 0.000005455 33 6 -0.000071642 0.000028263 0.000077646 34 6 -0.000126249 -0.000275344 -0.000026920 35 1 0.000263269 0.000045056 0.000111601 36 1 -0.000104556 -0.000014990 0.000061515 37 1 -0.000040869 0.000144689 -0.000166709 38 6 0.000039642 0.000051939 0.000009562 39 1 0.000005232 0.000013482 -0.000007762 40 7 0.000084086 0.000307848 0.000154209 41 1 0.000037677 0.000024255 0.000004175 42 1 0.000000485 -0.000050521 -0.000017923 43 6 0.000025239 0.000084959 0.000053125 44 1 -0.000016296 -0.000128679 -0.000064377 45 1 0.000003669 0.000047679 -0.000022562 46 6 -0.000051640 -0.000018860 0.000027580 47 6 -0.000112989 0.000257019 0.000093858 48 1 0.000306971 0.000011031 -0.000150258 49 1 -0.000030297 -0.000224103 0.000191771 50 1 -0.000149301 -0.000032244 -0.000161380 51 6 0.000012419 -0.000071198 -0.000030289 52 1 -0.000017495 0.000097441 0.000061683 53 6 0.000032019 -0.000178008 -0.000100149 54 1 0.000005861 0.000033919 -0.000019503 55 1 0.000005999 0.000140264 0.000120452 56 17 -0.000041102 -0.000017721 -0.000022428 57 1 0.000053853 0.000012643 0.000021439 58 1 0.000044544 -0.000029659 -0.000307261 59 1 -0.000177206 -0.000293622 0.000124286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309534 RMS 0.000101492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt505 Step number 1 out of a maximum of 20 Point Number: 505 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15199 NET REACTION COORDINATE UP TO THIS POINT = 78.81877 # OF POINTS ALONG THE PATH = 505 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872273 0.661537 0.614201 2 6 0 -2.873426 -0.605434 0.154664 3 6 0 -3.503333 -1.029989 -1.068903 4 6 0 -3.398391 -0.147769 -2.231476 5 6 0 -4.302663 1.090128 -1.865746 6 6 0 -3.880274 1.674083 -0.533222 7 1 0 -1.945719 -0.072116 -0.083125 8 1 0 -2.376758 0.218077 -2.362055 9 1 0 -3.755948 -0.613676 -3.151198 10 1 0 -4.185341 1.809609 -2.679585 11 1 0 -5.352560 0.784405 -1.861340 12 1 0 -2.883001 2.120756 -0.626740 13 6 0 -3.223349 1.281862 1.849756 14 1 0 -2.200951 1.611392 1.652164 15 1 0 -3.813998 2.159533 2.128940 16 1 0 -3.217860 0.602428 2.703925 17 6 0 -5.280919 0.185546 0.962579 18 1 0 -5.275579 -0.583379 1.739036 19 1 0 -5.840304 1.039584 1.351926 20 1 0 -5.839057 -0.202250 0.107537 21 6 0 -4.364031 -2.217846 -1.151458 22 1 0 -3.715676 -3.025860 -1.532767 23 1 0 -4.754563 -2.549483 -0.190316 24 1 0 -5.159388 -2.100298 -1.891230 25 6 0 -2.620134 -1.653685 1.247333 26 1 0 -3.365260 -1.578862 2.043745 27 1 0 -2.729053 -2.660402 0.834231 28 6 0 -1.212351 -1.527581 1.860464 29 1 0 -1.112375 -0.558350 2.356258 30 1 0 -1.134022 -2.287495 2.647576 31 6 0 0.754354 -0.687997 0.618204 32 1 0 0.575941 0.242835 1.160032 33 6 0 -0.081344 -1.709172 0.874687 34 6 0 0.040424 -3.081817 0.273038 35 1 0 -0.829335 -3.338563 -0.343525 36 1 0 0.923130 -3.192652 -0.355021 37 1 0 0.094863 -3.840939 1.060669 38 6 0 1.961675 -0.660827 -0.268406 39 1 0 1.860280 0.159933 -0.990440 40 7 0 -6.025105 4.079805 0.795452 41 1 0 -4.567933 2.482034 -0.242541 42 1 0 2.045970 -1.579855 -0.853011 43 6 0 3.253064 -0.427541 0.541163 44 1 0 3.130096 0.468316 1.158200 45 1 0 3.383905 -1.269693 1.232887 46 6 0 4.490008 -0.286108 -0.310521 47 6 0 4.896637 -1.511733 -1.079483 48 1 0 5.904611 -1.444879 -1.488795 49 1 0 4.864054 -2.392610 -0.429417 50 1 0 4.213919 -1.706973 -1.914336 51 6 0 5.152085 0.881594 -0.327892 52 1 0 4.784880 1.692680 0.297871 53 6 0 6.377804 1.201566 -1.105167 54 1 0 6.275027 2.149459 -1.634847 55 1 0 6.651348 0.430059 -1.821229 56 17 0 7.807913 1.418203 -0.012705 57 1 0 -6.929692 4.074658 0.335606 58 1 0 -6.210823 4.177873 1.787982 59 1 0 -5.563354 4.936176 0.507522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3867779 0.0726024 0.0676277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8092444212 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000027 -0.000041 -0.000052 Rot= 1.000000 -0.000060 -0.000034 -0.000023 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710655 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11109412D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73406009D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009802 0.000029190 0.000036590 2 6 0.000045783 0.000097080 0.000103306 3 6 -0.000023755 -0.000044288 -0.000123929 4 6 0.000030151 0.000072234 0.000051738 5 6 -0.000004908 0.000008859 0.000025428 6 6 0.000171263 0.000023120 -0.000060368 7 1 -0.000007664 -0.000006600 -0.000004630 8 1 -0.000053338 -0.000017449 -0.000003594 9 1 0.000005718 0.000000792 0.000020558 10 1 -0.000011549 -0.000009295 -0.000006521 11 1 0.000048917 0.000020525 0.000001957 12 1 -0.000133291 -0.000082332 -0.000023350 13 6 -0.000105276 -0.000147506 0.000026759 14 1 0.000112321 0.000044075 -0.000005021 15 1 -0.000006000 -0.000017228 -0.000015447 16 1 0.000024012 0.000081154 -0.000021528 17 6 0.000127001 -0.000208221 0.000100581 18 1 0.000027890 0.000070454 -0.000066173 19 1 -0.000150073 0.000160959 0.000068088 20 1 -0.000058672 -0.000023297 -0.000081994 21 6 0.000061288 -0.000033381 -0.000163907 22 1 -0.000079833 0.000105048 0.000065271 23 1 -0.000054438 -0.000052955 0.000067912 24 1 0.000060461 -0.000032152 0.000052690 25 6 -0.000010266 -0.000026953 -0.000016071 26 1 -0.000005264 0.000005515 -0.000001674 27 1 0.000008799 -0.000002187 -0.000002164 28 6 -0.000027060 -0.000039201 -0.000067862 29 1 0.000016419 0.000096607 0.000030453 30 1 -0.000019099 -0.000045934 0.000053706 31 6 -0.000029619 -0.000073247 0.000013790 32 1 0.000002596 -0.000001228 -0.000000936 33 6 0.000065875 -0.000036327 -0.000064280 34 6 0.000100928 0.000251051 0.000027221 35 1 -0.000236364 -0.000024012 -0.000114824 36 1 0.000141664 -0.000002434 -0.000058519 37 1 0.000007692 -0.000120064 0.000153591 38 6 -0.000024711 -0.000044798 -0.000006444 39 1 -0.000001147 -0.000006779 0.000000737 40 7 -0.000053805 -0.000212541 -0.000191089 41 1 -0.000039662 -0.000024314 -0.000000084 42 1 0.000000884 0.000042164 0.000021402 43 6 -0.000042081 -0.000071348 -0.000055039 44 1 0.000013807 0.000112153 0.000053633 45 1 -0.000005142 -0.000040297 0.000023853 46 6 0.000028907 0.000005850 -0.000030738 47 6 0.000070786 -0.000131148 -0.000072729 48 1 -0.000175943 0.000016296 0.000075478 49 1 0.000033654 0.000100846 -0.000080717 50 1 0.000057537 0.000014776 0.000079161 51 6 0.000011355 0.000050872 0.000016789 52 1 0.000011513 -0.000057546 -0.000035021 53 6 -0.000011234 0.000119035 0.000069592 54 1 0.000001450 -0.000026799 0.000013161 55 1 -0.000001414 -0.000086412 -0.000078332 56 17 0.000014334 0.000004960 0.000014095 57 1 -0.000002750 -0.000007893 -0.000006480 58 1 -0.000060025 0.000004699 0.000250674 59 1 0.000121577 0.000217851 -0.000058746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251051 RMS 0.000075953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt506 Step number 1 out of a maximum of 20 Point Number: 506 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14740 NET REACTION COORDINATE UP TO THIS POINT = 78.96617 # OF POINTS ALONG THE PATH = 506 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873126 0.661020 0.614219 2 6 0 -2.873919 -0.605238 0.154817 3 6 0 -3.503067 -1.030526 -1.069331 4 6 0 -3.398075 -0.147939 -2.231435 5 6 0 -4.302411 1.089797 -1.865825 6 6 0 -3.880314 1.673517 -0.533354 7 1 0 -1.946263 -0.071725 -0.082674 8 1 0 -2.376646 0.218003 -2.361993 9 1 0 -3.755400 -0.613840 -3.151252 10 1 0 -4.184921 1.809139 -2.679746 11 1 0 -5.352193 0.784227 -1.861689 12 1 0 -2.883421 2.119478 -0.627005 13 6 0 -3.225102 1.281158 1.850159 14 1 0 -2.202055 1.610785 1.653627 15 1 0 -3.815953 2.158972 2.128447 16 1 0 -3.219938 0.602405 2.704458 17 6 0 -5.282003 0.184425 0.961684 18 1 0 -5.276400 -0.583823 1.738259 19 1 0 -5.843356 1.038680 1.350153 20 1 0 -5.839347 -0.204245 0.106012 21 6 0 -4.363215 -2.218799 -1.151970 22 1 0 -3.714910 -3.027065 -1.531398 23 1 0 -4.755288 -2.549975 -0.190882 24 1 0 -5.157771 -2.102200 -1.892436 25 6 0 -2.620643 -1.653814 1.247148 26 1 0 -3.366817 -1.580222 2.042711 27 1 0 -2.727411 -2.660539 0.833431 28 6 0 -1.213660 -1.525952 1.861507 29 1 0 -1.114129 -0.555401 2.355597 30 1 0 -1.135912 -2.284647 2.650213 31 6 0 0.756814 -0.689629 0.623200 32 1 0 0.581325 0.240416 1.167257 33 6 0 -0.082155 -1.708664 0.876399 34 6 0 0.034278 -3.078847 0.268875 35 1 0 -0.822772 -3.316966 -0.374157 36 1 0 0.932995 -3.199756 -0.334917 37 1 0 0.054416 -3.844285 1.052734 38 6 0 1.962946 -0.663514 -0.264866 39 1 0 1.859198 0.154841 -0.989336 40 7 0 -6.024738 4.078371 0.797935 41 1 0 -4.568455 2.481209 -0.242932 42 1 0 2.047334 -1.583823 -0.847081 43 6 0 3.255250 -0.426118 0.541760 44 1 0 3.132598 0.471969 1.156367 45 1 0 3.388206 -1.266089 1.235973 46 6 0 4.491165 -0.285297 -0.311972 47 6 0 4.897584 -1.511594 -1.079765 48 1 0 5.899682 -1.439269 -1.500533 49 1 0 4.878844 -2.389283 -0.425611 50 1 0 4.207011 -1.715247 -1.905566 51 6 0 5.153143 0.882499 -0.330401 52 1 0 4.785689 1.693492 0.294972 53 6 0 6.379156 1.202578 -1.107085 54 1 0 6.276862 2.150468 -1.636627 55 1 0 6.652709 0.430851 -1.823400 56 17 0 7.808539 1.418715 -0.013598 57 1 0 -6.929912 4.072527 0.339012 58 1 0 -6.209780 4.175261 1.791455 59 1 0 -5.564222 4.936409 0.510254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868282 0.0725822 0.0676163 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7920857475 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000087 0.000008 -0.000021 Rot= 1.000000 -0.000058 -0.000024 -0.000024 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710510 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11025049D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73314530D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010272 -0.000025015 -0.000055983 2 6 -0.000056461 -0.000130950 -0.000091420 3 6 0.000017587 0.000078419 0.000152786 4 6 -0.000053534 -0.000084136 -0.000104213 5 6 -0.000012913 -0.000023172 -0.000025684 6 6 -0.000271026 -0.000067580 0.000062283 7 1 0.000005314 0.000002967 -0.000000915 8 1 0.000052295 0.000018104 0.000008973 9 1 0.000003364 0.000019543 -0.000000965 10 1 0.000002524 0.000012984 0.000001569 11 1 -0.000043404 -0.000025431 -0.000003077 12 1 0.000199228 0.000126211 0.000029474 13 6 0.000176401 0.000174769 -0.000112461 14 1 -0.000169816 -0.000023626 -0.000010276 15 1 0.000005249 -0.000006411 0.000014048 16 1 -0.000032877 -0.000090772 0.000117727 17 6 -0.000205896 0.000318939 -0.000129242 18 1 -0.000018231 -0.000104041 0.000105477 19 1 0.000213971 -0.000251387 -0.000105559 20 1 0.000084384 0.000043224 0.000125191 21 6 -0.000147638 0.000045997 0.000192613 22 1 0.000120343 -0.000088250 -0.000042844 23 1 0.000077963 0.000057633 -0.000099003 24 1 -0.000024186 0.000010766 -0.000066909 25 6 0.000012027 0.000031500 0.000038784 26 1 0.000006842 -0.000009646 -0.000003456 27 1 -0.000005499 0.000004150 0.000005632 28 6 0.000042206 0.000048708 0.000097435 29 1 -0.000027000 -0.000137608 -0.000039265 30 1 0.000026687 0.000059074 -0.000078694 31 6 0.000045604 0.000100976 -0.000020292 32 1 0.000000587 0.000007771 0.000014941 33 6 -0.000089563 0.000046058 0.000080134 34 6 -0.000128580 -0.000295392 -0.000063609 35 1 0.000266960 0.000034219 0.000148311 36 1 -0.000172447 0.000007737 0.000027121 37 1 0.000010654 0.000102385 -0.000157507 38 6 0.000036317 0.000064134 0.000024165 39 1 0.000000900 0.000018601 0.000003055 40 7 0.000070993 0.000342554 0.000177843 41 1 0.000049139 0.000017998 -0.000001157 42 1 -0.000002256 -0.000066312 -0.000032308 43 6 0.000054743 0.000096837 0.000062429 44 1 -0.000017937 -0.000145738 -0.000065976 45 1 0.000008110 0.000034885 -0.000029418 46 6 -0.000034698 -0.000004997 0.000039877 47 6 -0.000118738 0.000175103 0.000089478 48 1 0.000236667 0.000001533 -0.000111225 49 1 -0.000017355 -0.000148459 0.000119917 50 1 -0.000081409 -0.000034702 -0.000101391 51 6 -0.000020493 -0.000057472 -0.000014884 52 1 -0.000016360 0.000067197 0.000046647 53 6 0.000013627 -0.000122229 -0.000078479 54 1 -0.000004478 0.000038153 -0.000011861 55 1 0.000000542 0.000086508 0.000071314 56 17 0.000014261 -0.000007343 -0.000014306 57 1 0.000065602 0.000016322 0.000036623 58 1 0.000054432 -0.000020138 -0.000371634 59 1 -0.000192455 -0.000341152 0.000150164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371634 RMS 0.000103651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt507 Step number 1 out of a maximum of 20 Point Number: 507 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15743 NET REACTION COORDINATE UP TO THIS POINT = 79.12360 # OF POINTS ALONG THE PATH = 507 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873358 0.661218 0.614176 2 6 0 -2.873894 -0.605379 0.155410 3 6 0 -3.503240 -1.030782 -1.068153 4 6 0 -3.398450 -0.148940 -2.231031 5 6 0 -4.303222 1.088810 -1.866003 6 6 0 -3.881478 1.673405 -0.533569 7 1 0 -1.946395 -0.071617 -0.082276 8 1 0 -2.376962 0.217183 -2.361676 9 1 0 -3.755782 -0.615336 -3.150548 10 1 0 -4.185920 1.808022 -2.680067 11 1 0 -5.353011 0.782703 -1.861815 12 1 0 -2.884393 2.120584 -0.626867 13 6 0 -3.225066 1.282101 1.849696 14 1 0 -2.202526 1.611612 1.652493 15 1 0 -3.816077 2.159779 2.128155 16 1 0 -3.219768 0.603093 2.704207 17 6 0 -5.281902 0.184802 0.962255 18 1 0 -5.276526 -0.584041 1.738741 19 1 0 -5.841603 1.038734 1.351438 20 1 0 -5.839733 -0.203185 0.107088 21 6 0 -4.363431 -2.219132 -1.150350 22 1 0 -3.714647 -3.027324 -1.530496 23 1 0 -4.754416 -2.550056 -0.189133 24 1 0 -5.158451 -2.102447 -1.890642 25 6 0 -2.620362 -1.652996 1.248629 26 1 0 -3.365122 -1.577639 2.045315 27 1 0 -2.729451 -2.659964 0.836185 28 6 0 -1.212220 -1.526647 1.860790 29 1 0 -1.112100 -0.557815 2.357375 30 1 0 -1.132852 -2.287305 2.647108 31 6 0 0.758099 -0.688348 0.623158 32 1 0 0.584190 0.239981 1.170621 33 6 0 -0.082286 -1.707106 0.873591 34 6 0 0.031877 -3.076153 0.262310 35 1 0 -0.833164 -3.317864 -0.366922 36 1 0 0.920791 -3.191703 -0.356124 37 1 0 0.068342 -3.842308 1.044102 38 6 0 1.964405 -0.661183 -0.264804 39 1 0 1.863096 0.161112 -0.985142 40 7 0 -6.026564 4.077342 0.799262 41 1 0 -4.569642 2.480974 -0.243143 42 1 0 2.046164 -1.579189 -0.851316 43 6 0 3.257390 -0.431110 0.543041 44 1 0 3.135851 0.463060 1.162814 45 1 0 3.389098 -1.275219 1.232196 46 6 0 4.493058 -0.287028 -0.310326 47 6 0 4.903738 -1.513111 -1.075898 48 1 0 5.899231 -1.432405 -1.511860 49 1 0 4.904537 -2.386558 -0.415117 50 1 0 4.203786 -1.731261 -1.890298 51 6 0 5.151207 0.882887 -0.329671 52 1 0 4.781604 1.693024 0.295839 53 6 0 6.375896 1.206657 -1.107036 54 1 0 6.272384 2.157091 -1.631834 55 1 0 6.648727 0.438641 -1.827245 56 17 0 7.807664 1.418063 -0.015329 57 1 0 -6.931286 4.071623 0.339735 58 1 0 -6.212081 4.174978 1.791840 59 1 0 -5.565594 4.934114 0.511378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3869948 0.0725784 0.0676123 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8112174309 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000037 0.000037 0.000057 Rot= 1.000000 -0.000078 -0.000035 -0.000036 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710689 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10954568D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73437377D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003610 0.000021352 0.000024238 2 6 0.000056296 0.000074925 0.000084430 3 6 -0.000042855 -0.000065307 -0.000113353 4 6 0.000005116 0.000065681 0.000061966 5 6 -0.000012273 0.000004594 0.000027262 6 6 0.000186391 0.000015213 -0.000044172 7 1 -0.000007557 -0.000007928 -0.000006457 8 1 -0.000031072 -0.000008255 -0.000001691 9 1 0.000005084 -0.000007547 -0.000005072 10 1 -0.000009145 -0.000005720 -0.000012826 11 1 0.000051854 0.000022118 0.000002749 12 1 -0.000146494 -0.000086239 -0.000026957 13 6 -0.000060214 -0.000107249 0.000055834 14 1 0.000072018 0.000049440 -0.000010050 15 1 0.000013452 -0.000018399 -0.000011260 16 1 0.000010308 0.000074418 -0.000026236 17 6 0.000103390 -0.000185301 0.000091317 18 1 0.000030230 0.000050914 -0.000050025 19 1 -0.000144573 0.000151599 0.000061716 20 1 -0.000057172 -0.000023841 -0.000076462 21 6 0.000058768 0.000002689 -0.000160689 22 1 -0.000075127 0.000107200 0.000060353 23 1 -0.000052523 -0.000052844 0.000064391 24 1 0.000072356 -0.000031744 0.000059435 25 6 0.000000894 -0.000026190 -0.000012456 26 1 -0.000001554 0.000007607 0.000001904 27 1 0.000002855 -0.000001996 0.000002664 28 6 -0.000031743 -0.000035041 -0.000074512 29 1 0.000019113 0.000089995 0.000027645 30 1 -0.000017912 -0.000050161 0.000051834 31 6 -0.000014526 -0.000060711 0.000011357 32 1 -0.000005960 0.000020402 -0.000000162 33 6 0.000051572 -0.000044769 -0.000044001 34 6 0.000109910 0.000237043 0.000043487 35 1 -0.000226875 -0.000047811 -0.000145107 36 1 0.000123957 0.000011487 -0.000049412 37 1 0.000018853 -0.000127361 0.000151119 38 6 -0.000036928 -0.000046947 -0.000028362 39 1 -0.000006170 -0.000012258 0.000004153 40 7 -0.000056925 -0.000241760 -0.000208239 41 1 -0.000037349 -0.000007625 -0.000004916 42 1 0.000001642 0.000048554 0.000008881 43 6 -0.000018151 -0.000074519 -0.000031587 44 1 0.000005370 0.000105112 0.000060152 45 1 -0.000003893 -0.000032456 0.000019073 46 6 0.000016604 -0.000031439 -0.000024783 47 6 0.000076684 -0.000071815 -0.000047108 48 1 -0.000097351 0.000013481 0.000071868 49 1 -0.000006127 0.000034690 -0.000033478 50 1 0.000018848 0.000021170 0.000007586 51 6 0.000039686 0.000050565 0.000005988 52 1 0.000004344 -0.000023002 -0.000016051 53 6 0.000014824 0.000050760 0.000047549 54 1 0.000004073 -0.000001220 0.000000068 55 1 -0.000003379 -0.000034065 -0.000022091 56 17 -0.000034229 -0.000001783 -0.000022450 57 1 -0.000020302 -0.000008056 -0.000019391 58 1 -0.000056048 0.000012483 0.000279250 59 1 0.000136325 0.000237864 -0.000058914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279250 RMS 0.000071951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt508 Step number 1 out of a maximum of 20 Point Number: 508 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14806 NET REACTION COORDINATE UP TO THIS POINT = 79.27166 # OF POINTS ALONG THE PATH = 508 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872817 0.661340 0.615332 2 6 0 -2.873636 -0.605158 0.155756 3 6 0 -3.503828 -1.030459 -1.067812 4 6 0 -3.399469 -0.148150 -2.230250 5 6 0 -4.303637 1.089572 -1.864674 6 6 0 -3.880886 1.673575 -0.532506 7 1 0 -1.946226 -0.071615 -0.082483 8 1 0 -2.378033 0.217677 -2.361366 9 1 0 -3.757080 -0.614461 -3.149826 10 1 0 -4.186597 1.808775 -2.678806 11 1 0 -5.353390 0.783952 -1.859931 12 1 0 -2.884229 2.119695 -0.626935 13 6 0 -3.223695 1.281752 1.850574 14 1 0 -2.201024 1.611632 1.652847 15 1 0 -3.814485 2.159372 2.129516 16 1 0 -3.217520 0.602990 2.704880 17 6 0 -5.281402 0.184708 0.963872 18 1 0 -5.275138 -0.583414 1.740601 19 1 0 -5.842621 1.039049 1.352398 20 1 0 -5.839134 -0.204158 0.108570 21 6 0 -4.364376 -2.218335 -1.149948 22 1 0 -3.716958 -3.025970 -1.532113 23 1 0 -4.754589 -2.550836 -0.188563 24 1 0 -5.160404 -2.100496 -1.888620 25 6 0 -2.619800 -1.653442 1.248213 26 1 0 -3.363414 -1.577261 2.045952 27 1 0 -2.730848 -2.660153 0.835739 28 6 0 -1.210950 -1.528974 1.859218 29 1 0 -1.109727 -0.560227 2.356520 30 1 0 -1.132151 -2.290396 2.645213 31 6 0 0.756049 -0.687483 0.619172 32 1 0 0.579075 0.241423 1.164803 33 6 0 -0.080930 -1.708461 0.871591 34 6 0 0.039380 -3.078439 0.264766 35 1 0 -0.840939 -3.339674 -0.336360 36 1 0 0.912019 -3.182337 -0.379131 37 1 0 0.112681 -3.839152 1.050477 38 6 0 1.962991 -0.657896 -0.267725 39 1 0 1.863307 0.167698 -0.984359 40 7 0 -6.026929 4.078307 0.797319 41 1 0 -4.569176 2.481148 -0.241943 42 1 0 2.044918 -1.573107 -0.858216 43 6 0 3.255693 -0.432863 0.542474 44 1 0 3.135609 0.460077 1.165037 45 1 0 3.384927 -1.279595 1.229033 46 6 0 4.492320 -0.288399 -0.309746 47 6 0 4.903339 -1.513503 -1.076910 48 1 0 5.902483 -1.434919 -1.503776 49 1 0 4.895027 -2.389446 -0.419928 50 1 0 4.209267 -1.724903 -1.897956 51 6 0 5.150508 0.881616 -0.327899 52 1 0 4.780691 1.691073 0.298215 53 6 0 6.374561 1.206392 -1.105779 54 1 0 6.269832 2.156552 -1.630811 55 1 0 6.647291 0.438352 -1.826158 56 17 0 7.806510 1.419263 -0.015238 57 1 0 -6.930910 4.074052 0.335853 58 1 0 -6.214601 4.175239 1.790448 59 1 0 -5.564131 4.935829 0.511264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3869168 0.0725958 0.0676202 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7851396980 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000074 0.000006 0.000012 Rot= 1.000000 -0.000057 -0.000037 -0.000025 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710463 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11045649D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73405877D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001532 -0.000013437 -0.000071978 2 6 -0.000089041 -0.000086496 -0.000085925 3 6 0.000072130 0.000118299 0.000156553 4 6 -0.000010140 -0.000097957 -0.000129314 5 6 -0.000008900 -0.000024906 -0.000020260 6 6 -0.000339651 -0.000065989 0.000065468 7 1 0.000011168 0.000001718 0.000001594 8 1 0.000031387 0.000013327 0.000007988 9 1 0.000004774 0.000036908 0.000036681 10 1 0.000001028 0.000007498 0.000013516 11 1 -0.000055233 -0.000024968 -0.000003520 12 1 0.000245463 0.000149235 0.000038094 13 6 0.000137237 0.000135759 -0.000110803 14 1 -0.000127291 -0.000022413 -0.000002651 15 1 -0.000002917 0.000006762 0.000015574 16 1 -0.000015702 -0.000078350 0.000113069 17 6 -0.000186319 0.000328782 -0.000114048 18 1 -0.000028388 -0.000091170 0.000095187 19 1 0.000220347 -0.000265320 -0.000100578 20 1 0.000069132 0.000031204 0.000125096 21 6 -0.000174797 0.000004621 0.000216994 22 1 0.000123250 -0.000120407 -0.000054389 23 1 0.000075907 0.000070542 -0.000113702 24 1 -0.000039084 0.000001360 -0.000082258 25 6 0.000007049 0.000014817 0.000031047 26 1 0.000012226 -0.000015029 -0.000018798 27 1 -0.000000003 0.000002792 -0.000000161 28 6 0.000046393 0.000035217 0.000099051 29 1 -0.000034360 -0.000126994 -0.000034799 30 1 0.000025730 0.000066990 -0.000074406 31 6 0.000025556 0.000098856 -0.000015022 32 1 -0.000001578 -0.000024066 0.000001778 33 6 -0.000069379 0.000051699 0.000066484 34 6 -0.000147560 -0.000364981 -0.000047934 35 1 0.000339062 0.000061851 0.000160107 36 1 -0.000160529 -0.000002898 0.000100162 37 1 -0.000048266 0.000175601 -0.000224281 38 6 0.000062192 0.000086186 0.000040172 39 1 0.000006887 0.000022628 -0.000010620 40 7 0.000073126 0.000448914 0.000208185 41 1 0.000075036 -0.000000557 0.000002669 42 1 -0.000002000 -0.000087795 -0.000023948 43 6 0.000027146 0.000094638 0.000037268 44 1 -0.000013693 -0.000138035 -0.000083650 45 1 0.000002763 0.000044191 -0.000022589 46 6 -0.000022755 0.000036986 0.000032311 47 6 -0.000120161 0.000104555 0.000068647 48 1 0.000160082 -0.000009348 -0.000090193 49 1 -0.000014768 -0.000074295 0.000046863 50 1 -0.000030252 -0.000016148 -0.000047406 51 6 -0.000065226 -0.000060774 -0.000003185 52 1 -0.000002413 0.000028852 0.000019200 53 6 -0.000030702 -0.000049085 -0.000048418 54 1 -0.000009066 0.000011096 -0.000008562 55 1 0.000005318 0.000014752 0.000013466 56 17 0.000060098 0.000006345 0.000046203 57 1 0.000131794 0.000025455 0.000067462 58 1 0.000065586 -0.000038588 -0.000456365 59 1 -0.000266162 -0.000438429 0.000172876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456365 RMS 0.000114067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt509 Step number 1 out of a maximum of 20 Point Number: 509 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15891 NET REACTION COORDINATE UP TO THIS POINT = 79.43057 # OF POINTS ALONG THE PATH = 509 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872571 0.660384 0.615518 2 6 0 -2.873462 -0.605861 0.155198 3 6 0 -3.503435 -1.030352 -1.068449 4 6 0 -3.399162 -0.147573 -2.230607 5 6 0 -4.303693 1.089860 -1.864117 6 6 0 -3.881165 1.673410 -0.531532 7 1 0 -1.946009 -0.072110 -0.082574 8 1 0 -2.377760 0.218650 -2.361391 9 1 0 -3.756912 -0.613182 -3.150291 10 1 0 -4.186842 1.809707 -2.677705 11 1 0 -5.353487 0.783825 -1.859564 12 1 0 -2.884042 2.120383 -0.625081 13 6 0 -3.223582 1.280373 1.851117 14 1 0 -2.201191 1.610303 1.653538 15 1 0 -3.814453 2.157818 2.130629 16 1 0 -3.217578 0.600799 2.705092 17 6 0 -5.280951 0.183702 0.963999 18 1 0 -5.275035 -0.585346 1.740224 19 1 0 -5.840794 1.037434 1.353669 20 1 0 -5.839085 -0.204213 0.108938 21 6 0 -4.363560 -2.218738 -1.151267 22 1 0 -3.714904 -3.026397 -1.532704 23 1 0 -4.753943 -2.550747 -0.190152 24 1 0 -5.159057 -2.101443 -1.890940 25 6 0 -2.619468 -1.654549 1.247274 26 1 0 -3.364317 -1.580291 2.043993 27 1 0 -2.728226 -2.661103 0.833742 28 6 0 -1.211518 -1.528281 1.859981 29 1 0 -1.111628 -0.559141 2.356094 30 1 0 -1.132780 -2.288465 2.646853 31 6 0 0.754977 -0.687822 0.618010 32 1 0 0.576759 0.242477 1.160746 33 6 0 -0.080766 -1.709128 0.873724 34 6 0 0.040736 -3.081143 0.270729 35 1 0 -0.829423 -3.337297 -0.345588 36 1 0 0.923178 -3.191290 -0.357826 37 1 0 0.095611 -3.841061 1.057582 38 6 0 1.961988 -0.659921 -0.268998 39 1 0 1.860429 0.161581 -0.990181 40 7 0 -6.026305 4.078035 0.799154 41 1 0 -4.568988 2.480967 -0.240344 42 1 0 2.045869 -1.578389 -0.854541 43 6 0 3.253762 -0.427661 0.540197 44 1 0 3.131210 0.467605 1.158257 45 1 0 3.384845 -1.270601 1.230943 46 6 0 4.490340 -0.285232 -0.311905 47 6 0 4.897205 -1.510221 -1.081680 48 1 0 5.903301 -1.440976 -1.494621 49 1 0 4.869337 -2.390695 -0.431178 50 1 0 4.212048 -1.707628 -1.913839 51 6 0 5.151913 0.882742 -0.328608 52 1 0 4.784471 1.692982 0.297925 53 6 0 6.377193 1.203994 -1.106010 54 1 0 6.273939 2.152517 -1.634343 55 1 0 6.650285 0.433325 -1.823402 56 17 0 7.808043 1.419441 -0.014057 57 1 0 -6.930831 4.073078 0.339328 58 1 0 -6.212071 4.175287 1.791737 59 1 0 -5.564781 4.934688 0.511839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868267 0.0725951 0.0676226 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7973392475 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000044 -0.000035 -0.000050 Rot= 1.000000 -0.000056 -0.000034 -0.000025 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710740 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11101385D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73395028D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008117 0.000025752 -0.000000524 2 6 0.000032300 0.000035707 0.000070918 3 6 -0.000033095 -0.000066197 -0.000082595 4 6 0.000003540 0.000058895 0.000068348 5 6 -0.000021523 0.000017175 0.000008032 6 6 0.000184298 0.000003477 -0.000020023 7 1 -0.000003879 -0.000006711 -0.000014277 8 1 -0.000012096 -0.000005410 -0.000005096 9 1 -0.000006420 -0.000021730 -0.000040628 10 1 -0.000008528 -0.000012015 -0.000006514 11 1 0.000041497 0.000016386 0.000003112 12 1 -0.000129757 -0.000075192 -0.000024486 13 6 -0.000033081 -0.000051892 0.000022424 14 1 0.000040531 0.000029336 -0.000010443 15 1 0.000007124 -0.000026427 -0.000005876 16 1 0.000003338 0.000045832 0.000003606 17 6 0.000071154 -0.000134797 0.000071542 18 1 0.000019237 0.000035540 -0.000031103 19 1 -0.000106750 0.000106601 0.000043549 20 1 -0.000038841 -0.000009404 -0.000055964 21 6 0.000060024 0.000023720 -0.000136378 22 1 -0.000061896 0.000096577 0.000057111 23 1 -0.000041172 -0.000043314 0.000052618 24 1 0.000069366 -0.000025282 0.000052170 25 6 -0.000000902 -0.000019173 -0.000001600 26 1 -0.000006939 0.000001986 -0.000001319 27 1 0.000008825 -0.000002972 0.000003161 28 6 -0.000016950 -0.000030411 -0.000045060 29 1 0.000011442 0.000062172 0.000018801 30 1 -0.000010833 -0.000030762 0.000030496 31 6 -0.000019161 -0.000063816 0.000001936 32 1 0.000004577 0.000019343 0.000006725 33 6 0.000042274 -0.000028853 -0.000034993 34 6 0.000082091 0.000220216 0.000023127 35 1 -0.000204820 -0.000023912 -0.000111270 36 1 0.000129087 -0.000010242 -0.000066211 37 1 0.000005199 -0.000113794 0.000151031 38 6 -0.000032559 -0.000043805 -0.000023114 39 1 -0.000003520 -0.000013343 0.000005356 40 7 -0.000027688 -0.000238297 -0.000178387 41 1 -0.000054945 0.000003018 0.000005097 42 1 0.000001661 0.000046151 0.000018799 43 6 -0.000028859 -0.000052998 -0.000026549 44 1 0.000006915 0.000080088 0.000045225 45 1 -0.000002203 -0.000026808 0.000018216 46 6 -0.000002729 -0.000033560 -0.000021546 47 6 0.000031732 -0.000018210 -0.000051530 48 1 -0.000046567 0.000015849 0.000019831 49 1 0.000013515 0.000000368 0.000007220 50 1 0.000002894 0.000004859 0.000018020 51 6 0.000042615 0.000028802 -0.000002840 52 1 -0.000002086 0.000005965 0.000005069 53 6 0.000026498 0.000006068 0.000017545 54 1 0.000007841 0.000007289 -0.000001718 55 1 0.000003460 0.000003375 0.000001420 56 17 -0.000036545 -0.000010007 -0.000022821 57 1 -0.000054772 -0.000016308 -0.000032868 58 1 -0.000056564 0.000009772 0.000264760 59 1 0.000144528 0.000245324 -0.000059530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264760 RMS 0.000062517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt510 Step number 1 out of a maximum of 20 Point Number: 510 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14708 NET REACTION COORDINATE UP TO THIS POINT = 79.57765 # OF POINTS ALONG THE PATH = 510 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873281 0.659937 0.615567 2 6 0 -2.873734 -0.606037 0.155446 3 6 0 -3.503061 -1.030846 -1.068688 4 6 0 -3.398540 -0.147814 -2.230545 5 6 0 -4.303378 1.089411 -1.864267 6 6 0 -3.881134 1.672818 -0.531612 7 1 0 -1.946313 -0.072163 -0.082123 8 1 0 -2.377197 0.218610 -2.361049 9 1 0 -3.755678 -0.613561 -3.150716 10 1 0 -4.186387 1.809064 -2.677974 11 1 0 -5.353008 0.783354 -1.859939 12 1 0 -2.884579 2.119215 -0.625522 13 6 0 -3.225060 1.279807 1.851590 14 1 0 -2.202367 1.609904 1.654721 15 1 0 -3.816161 2.157193 2.130626 16 1 0 -3.219478 0.600459 2.705491 17 6 0 -5.281907 0.182822 0.963324 18 1 0 -5.275921 -0.585890 1.739480 19 1 0 -5.843267 1.036764 1.352397 20 1 0 -5.839450 -0.205360 0.107586 21 6 0 -4.363046 -2.218969 -1.151506 22 1 0 -3.714683 -3.026976 -1.531259 23 1 0 -4.754928 -2.550601 -0.190475 24 1 0 -5.157659 -2.102227 -1.891811 25 6 0 -2.619878 -1.654827 1.247443 26 1 0 -3.365790 -1.581632 2.043306 27 1 0 -2.726553 -2.661491 0.833537 28 6 0 -1.212608 -1.526839 1.861118 29 1 0 -1.113104 -0.556576 2.355672 30 1 0 -1.134128 -2.285939 2.649305 31 6 0 0.757513 -0.689686 0.622793 32 1 0 0.582634 0.239929 1.167887 33 6 0 -0.081639 -1.708738 0.875270 34 6 0 0.033927 -3.078337 0.266175 35 1 0 -0.822761 -3.314540 -0.378389 36 1 0 0.933395 -3.199859 -0.336691 37 1 0 0.051920 -3.844771 1.049446 38 6 0 1.963290 -0.663075 -0.265687 39 1 0 1.859051 0.155407 -0.989913 40 7 0 -6.025780 4.076369 0.801042 41 1 0 -4.569760 2.480123 -0.240730 42 1 0 2.047749 -1.583187 -0.848141 43 6 0 3.255784 -0.425520 0.540661 44 1 0 3.132982 0.472290 1.155620 45 1 0 3.389263 -1.265662 1.234562 46 6 0 4.491414 -0.284051 -0.313378 47 6 0 4.897788 -1.509964 -1.081804 48 1 0 5.899816 -1.437406 -1.503300 49 1 0 4.879456 -2.387979 -0.427627 50 1 0 4.206561 -1.713558 -1.907285 51 6 0 5.153259 0.883869 -0.331509 52 1 0 4.785993 1.694748 0.294366 53 6 0 6.379179 1.204407 -1.108203 54 1 0 6.276901 2.152647 -1.637246 55 1 0 6.653085 0.433326 -1.824760 56 17 0 7.808226 1.420017 -0.014528 57 1 0 -6.931012 4.070336 0.341827 58 1 0 -6.211103 4.172690 1.794748 59 1 0 -5.565310 4.934969 0.513950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868902 0.0725779 0.0676141 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7969440337 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= -0.000079 0.000001 -0.000033 Rot= 1.000000 -0.000045 -0.000018 -0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710440 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11003166D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73330516D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002700 -0.000023743 -0.000031737 2 6 -0.000043287 -0.000064962 -0.000069463 3 6 0.000039195 0.000141241 0.000134080 4 6 -0.000022268 -0.000091598 -0.000163219 5 6 0.000015499 -0.000045305 -0.000002740 6 6 -0.000406338 -0.000049034 0.000023424 7 1 0.000010478 0.000011677 0.000014103 8 1 0.000004453 0.000006293 0.000013316 9 1 0.000023630 0.000062275 0.000104937 10 1 -0.000000544 0.000022179 0.000003155 11 1 -0.000048881 -0.000025076 -0.000007281 12 1 0.000257315 0.000157246 0.000042968 13 6 0.000096872 0.000088433 -0.000102779 14 1 -0.000088071 -0.000005720 -0.000001994 15 1 -0.000004075 0.000002702 0.000004788 16 1 -0.000008774 -0.000053632 0.000094710 17 6 -0.000192597 0.000302860 -0.000137024 18 1 -0.000015962 -0.000087859 0.000089155 19 1 0.000206572 -0.000240037 -0.000092358 20 1 0.000075106 0.000026641 0.000121276 21 6 -0.000205698 -0.000043260 0.000213576 22 1 0.000131334 -0.000119849 -0.000057191 23 1 0.000082418 0.000065850 -0.000107920 24 1 -0.000053226 0.000004463 -0.000087705 25 6 0.000006061 0.000018191 0.000019979 26 1 0.000020288 -0.000004823 -0.000006581 27 1 -0.000012981 0.000007396 0.000000273 28 6 0.000024857 0.000045982 0.000073770 29 1 -0.000021432 -0.000108017 -0.000027433 30 1 0.000021415 0.000041873 -0.000056383 31 6 0.000046715 0.000117071 0.000000411 32 1 -0.000007248 -0.000027530 -0.000000792 33 6 -0.000083999 0.000038496 0.000068232 34 6 -0.000139542 -0.000411083 -0.000059322 35 1 0.000366888 0.000049973 0.000219954 36 1 -0.000267176 0.000030389 0.000097526 37 1 0.000014918 0.000193617 -0.000288049 38 6 0.000059070 0.000075179 0.000050175 39 1 0.000008641 0.000032398 -0.000005739 40 7 0.000040237 0.000530904 0.000198743 41 1 0.000118012 -0.000033529 -0.000016705 42 1 -0.000005512 -0.000085426 -0.000041094 43 6 0.000047969 0.000094627 0.000040433 44 1 -0.000012920 -0.000134177 -0.000065973 45 1 0.000001447 0.000029863 -0.000029809 46 6 0.000002878 0.000049583 0.000029925 47 6 -0.000080759 0.000037147 0.000072679 48 1 0.000090152 -0.000003682 -0.000042645 49 1 0.000001938 -0.000022260 0.000003662 50 1 -0.000005425 -0.000022115 -0.000029780 51 6 -0.000070704 -0.000029926 0.000007282 52 1 -0.000000464 -0.000014076 -0.000004314 53 6 -0.000040141 0.000009348 -0.000020684 54 1 -0.000020779 0.000001358 0.000003886 55 1 -0.000006505 -0.000028205 -0.000025429 56 17 0.000097689 0.000012674 0.000041820 57 1 0.000212568 0.000045805 0.000109967 58 1 0.000072511 -0.000031718 -0.000523644 59 1 -0.000329118 -0.000547095 0.000207580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547095 RMS 0.000124534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt511 Step number 1 out of a maximum of 20 Point Number: 511 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16189 NET REACTION COORDINATE UP TO THIS POINT = 79.73955 # OF POINTS ALONG THE PATH = 511 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873755 0.660082 0.615587 2 6 0 -2.873938 -0.605810 0.155943 3 6 0 -3.503506 -1.031130 -1.067642 4 6 0 -3.399509 -0.148707 -2.230099 5 6 0 -4.304539 1.088540 -1.864248 6 6 0 -3.882560 1.672690 -0.531793 7 1 0 -1.946740 -0.071545 -0.081800 8 1 0 -2.378252 0.217831 -2.360998 9 1 0 -3.757046 -0.614830 -3.149578 10 1 0 -4.187772 1.808135 -2.678075 11 1 0 -5.354202 0.782133 -1.859836 12 1 0 -2.885668 2.120140 -0.625243 13 6 0 -3.225330 1.280722 1.851147 14 1 0 -2.202811 1.610622 1.653858 15 1 0 -3.816499 2.158169 2.129953 16 1 0 -3.219519 0.601589 2.705466 17 6 0 -5.282049 0.182875 0.963795 18 1 0 -5.276043 -0.586169 1.739999 19 1 0 -5.842288 1.036464 1.353401 20 1 0 -5.839871 -0.205199 0.108574 21 6 0 -4.363158 -2.219976 -1.150081 22 1 0 -3.714099 -3.027759 -1.530531 23 1 0 -4.753911 -2.551380 -0.188890 24 1 0 -5.158363 -2.103479 -1.890180 25 6 0 -2.619627 -1.653905 1.248520 26 1 0 -3.364052 -1.579098 2.045580 27 1 0 -2.728597 -2.660710 0.835653 28 6 0 -1.211329 -1.527413 1.860226 29 1 0 -1.111190 -0.558562 2.356970 30 1 0 -1.131655 -2.288265 2.646435 31 6 0 0.758709 -0.688408 0.622708 32 1 0 0.584866 0.239571 1.170774 33 6 0 -0.081615 -1.707337 0.872643 34 6 0 0.032367 -3.075788 0.260134 35 1 0 -0.832372 -3.316388 -0.370047 36 1 0 0.921663 -3.190896 -0.357750 37 1 0 0.068006 -3.842901 1.040989 38 6 0 1.964766 -0.660557 -0.265560 39 1 0 1.863002 0.161958 -0.985575 40 7 0 -6.028067 4.075455 0.802701 41 1 0 -4.570812 2.479891 -0.240904 42 1 0 2.046684 -1.578277 -0.852476 43 6 0 3.257901 -0.430377 0.542048 44 1 0 3.136379 0.463709 1.162084 45 1 0 3.389941 -1.274645 1.230968 46 6 0 4.493368 -0.285794 -0.311559 47 6 0 4.903854 -1.511290 -1.078210 48 1 0 5.899898 -1.430699 -1.512537 49 1 0 4.903102 -2.385562 -0.418753 50 1 0 4.204893 -1.727639 -1.893867 51 6 0 5.151513 0.884136 -0.330259 52 1 0 4.781994 1.693746 0.295840 53 6 0 6.375883 1.208436 -1.107862 54 1 0 6.272049 2.159075 -1.632173 55 1 0 6.648292 0.440650 -1.828655 56 17 0 7.808177 1.419405 -0.016687 57 1 0 -6.932819 4.069697 0.343473 58 1 0 -6.213404 4.172411 1.795404 59 1 0 -5.567592 4.932550 0.515168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3870503 0.0725660 0.0676026 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7732663468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46873066/Gau-2810202.chk" B after Tr= 0.000013 0.000043 0.000060 Rot= 1.000000 -0.000084 -0.000041 -0.000044 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710741 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10964234D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73410859D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008699 0.000011655 0.000007881 2 6 0.000026362 0.000015238 0.000049888 3 6 -0.000047129 -0.000075202 -0.000063885 4 6 -0.000005032 0.000048653 0.000066193 5 6 -0.000019448 0.000014778 -0.000004234 6 6 0.000200385 -0.000007403 -0.000016298 7 1 -0.000009647 -0.000013673 -0.000012724 8 1 -0.000001344 0.000000314 -0.000003962 9 1 -0.000006264 -0.000025315 -0.000058495 10 1 -0.000006482 -0.000012866 -0.000004634 11 1 0.000029553 0.000011104 0.000002075 12 1 -0.000117078 -0.000068401 -0.000026023 13 6 0.000009451 -0.000048580 0.000017936 14 1 0.000000705 0.000030873 -0.000011885 15 1 0.000009551 -0.000011966 -0.000002617 16 1 -0.000003303 0.000035505 0.000003479 17 6 0.000054535 -0.000096072 0.000074456 18 1 0.000022807 0.000025374 -0.000023528 19 1 -0.000081474 0.000075403 0.000025073 20 1 -0.000032143 -0.000005769 -0.000041539 21 6 0.000071292 0.000050542 -0.000123372 22 1 -0.000059838 0.000098012 0.000056014 23 1 -0.000035552 -0.000041726 0.000047610 24 1 0.000068992 -0.000022375 0.000049564 25 6 -0.000001374 -0.000009864 0.000007399 26 1 -0.000003262 0.000002945 -0.000003980 27 1 0.000004474 -0.000002280 0.000004823 28 6 -0.000009544 -0.000024160 -0.000026187 29 1 0.000006894 0.000033884 0.000012277 30 1 -0.000006864 -0.000015968 0.000014970 31 6 -0.000017252 -0.000054925 0.000006614 32 1 -0.000003225 0.000022861 0.000004446 33 6 0.000037230 -0.000015590 -0.000022766 34 6 0.000060249 0.000222363 0.000020238 35 1 -0.000194828 -0.000047129 -0.000128054 36 1 0.000142311 -0.000004136 -0.000075528 37 1 0.000013829 -0.000127579 0.000170080 38 6 -0.000021924 -0.000036819 -0.000018637 39 1 -0.000005537 -0.000005443 0.000003352 40 7 -0.000013197 -0.000271171 -0.000139514 41 1 -0.000071460 0.000035630 0.000015281 42 1 0.000004058 0.000038295 0.000008571 43 6 -0.000017058 -0.000043432 -0.000018112 44 1 0.000000676 0.000058519 0.000036340 45 1 -0.000002238 -0.000024490 0.000014652 46 6 -0.000006404 -0.000036951 -0.000011659 47 6 0.000023977 0.000008436 -0.000025007 48 1 -0.000000414 0.000008152 0.000015137 49 1 -0.000014790 -0.000029230 0.000022022 50 1 -0.000007674 0.000012066 -0.000017322 51 6 0.000044034 0.000013854 -0.000008898 52 1 -0.000004715 0.000023202 0.000014572 53 6 0.000034840 -0.000026580 0.000001515 54 1 0.000009396 0.000014621 -0.000005721 55 1 0.000000541 0.000029751 0.000028980 56 17 -0.000057242 -0.000008111 -0.000038959 57 1 -0.000108199 -0.000019812 -0.000065132 58 1 -0.000042989 0.000015182 0.000257925 59 1 0.000167481 0.000275809 -0.000060687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275809 RMS 0.000062595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt512 Step number 1 out of a maximum of 20 Point Number: 512 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14378 NET REACTION COORDINATE UP TO THIS POINT = 79.88333 # OF POINTS ALONG THE PATH = 512 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.948455 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01865 -79.88333 2 -0.01865 -79.73955 3 -0.01865 -79.57765 4 -0.01865 -79.43057 5 -0.01865 -79.27166 6 -0.01865 -79.12360 7 -0.01865 -78.96617 8 -0.01865 -78.81877 9 -0.01865 -78.66679 10 -0.01865 -78.51262 11 -0.01865 -78.36158 12 -0.01865 -78.20298 13 -0.01865 -78.05376 14 -0.01865 -77.89665 15 -0.01865 -77.74465 16 -0.01865 -77.58588 17 -0.01865 -77.43357 18 -0.01865 -77.28717 19 -0.01865 -77.13290 20 -0.01864 -76.97647 21 -0.01864 -76.82258 22 -0.01865 -76.66878 23 -0.01865 -76.51409 24 -0.01864 -76.35937 25 -0.01864 -76.20513 26 -0.01865 -76.05089 27 -0.01865 -75.89849 28 -0.01865 -75.74349 29 -0.01865 -75.58789 30 -0.01865 -75.43595 31 -0.01865 -75.27727 32 -0.01865 -75.12555 33 -0.01865 -74.97557 34 -0.01865 -74.81542 35 -0.01865 -74.67314 36 -0.01865 -74.51159 37 -0.01865 -74.36425 38 -0.01865 -74.20528 39 -0.01865 -74.06136 40 -0.01865 -73.92046 41 -0.01865 -73.77303 42 -0.01865 -73.61782 43 -0.01865 -73.46864 44 -0.01865 -73.32023 45 -0.01865 -73.19961 46 -0.01865 -73.14005 47 -0.01865 -73.00093 48 -0.01865 -72.83831 49 -0.01865 -72.69995 50 -0.01865 -72.54191 51 -0.01865 -72.40901 52 -0.01865 -72.24725 53 -0.01865 -72.10413 54 -0.01865 -71.93960 55 -0.01864 -71.79929 56 -0.01865 -71.63813 57 -0.01864 -71.49308 58 -0.01865 -71.33131 59 -0.01864 -71.18630 60 -0.01865 -71.02579 61 -0.01864 -70.87712 62 -0.01865 -70.71674 63 -0.01864 -70.56904 64 -0.01865 -70.40875 65 -0.01864 -70.26087 66 -0.01865 -70.10263 67 -0.01864 -69.95399 68 -0.01865 -69.79652 69 -0.01864 -69.64526 70 -0.01865 -69.48835 71 -0.01864 -69.33757 72 -0.01865 -69.18223 73 -0.01864 -69.03338 74 -0.01864 -68.88073 75 -0.01864 -68.72732 76 -0.01864 -68.57087 77 -0.01864 -68.42050 78 -0.01865 -68.25844 79 -0.01864 -68.10970 80 -0.01864 -67.95018 81 -0.01864 -67.80444 82 -0.01864 -67.65244 83 -0.01864 -67.49580 84 -0.01864 -67.34017 85 -0.01864 -67.18558 86 -0.01864 -67.03374 87 -0.01864 -66.88074 88 -0.01864 -66.72395 89 -0.01864 -66.56885 90 -0.01864 -66.41150 91 -0.01864 -66.25942 92 -0.01864 -66.10684 93 -0.01864 -65.95302 94 -0.01864 -65.79695 95 -0.01864 -65.64039 96 -0.01864 -65.48535 97 -0.01864 -65.33311 98 -0.01864 -65.18090 99 -0.01864 -65.02517 100 -0.01864 -64.86784 101 -0.01864 -64.71693 102 -0.01864 -64.56356 103 -0.01864 -64.40872 104 -0.01863 -64.25399 105 -0.01864 -64.09796 106 -0.01864 -63.94358 107 -0.01864 -63.79128 108 -0.01864 -63.63762 109 -0.01863 -63.48560 110 -0.01864 -63.32490 111 -0.01863 -63.17906 112 -0.01864 -63.01992 113 -0.01864 -62.87594 114 -0.01864 -62.72161 115 -0.01864 -62.56383 116 -0.01863 -62.41093 117 -0.01864 -62.25498 118 -0.01863 -62.10281 119 -0.01863 -61.94503 120 -0.01863 -61.79352 121 -0.01863 -61.64031 122 -0.01863 -61.48719 123 -0.01863 -61.33278 124 -0.01863 -61.17937 125 -0.01864 -61.02255 126 -0.01863 -60.87076 127 -0.01864 -60.71588 128 -0.01863 -60.56267 129 -0.01863 -60.40700 130 -0.01863 -60.25114 131 -0.01863 -60.09536 132 -0.01863 -59.94286 133 -0.01863 -59.78996 134 -0.01863 -59.63655 135 -0.01863 -59.47904 136 -0.01863 -59.32657 137 -0.01863 -59.16721 138 -0.01863 -59.02077 139 -0.01863 -58.86703 140 -0.01863 -58.71092 141 -0.01863 -58.55596 142 -0.01863 -58.39945 143 -0.01863 -58.24859 144 -0.01863 -58.09094 145 -0.01862 -57.93813 146 -0.01862 -57.78296 147 -0.01863 -57.62402 148 -0.01862 -57.47065 149 -0.01862 -57.31697 150 -0.01862 -57.15999 151 -0.01862 -57.00702 152 -0.01862 -56.85212 153 -0.01862 -56.69703 154 -0.01862 -56.54209 155 -0.01862 -56.39140 156 -0.01862 -56.23643 157 -0.01862 -56.08043 158 -0.01862 -55.92663 159 -0.01862 -55.77197 160 -0.01862 -55.62104 161 -0.01862 -55.46391 162 -0.01862 -55.31031 163 -0.01862 -55.15708 164 -0.01862 -55.00392 165 -0.01862 -54.84944 166 -0.01862 -54.69586 167 -0.01862 -54.54007 168 -0.01862 -54.38708 169 -0.01862 -54.23019 170 -0.01861 -54.07696 171 -0.01861 -53.92356 172 -0.01862 -53.76792 173 -0.01861 -53.61511 174 -0.01861 -53.46116 175 -0.01861 -53.30527 176 -0.01861 -53.15008 177 -0.01861 -52.99908 178 -0.01861 -52.84389 179 -0.01861 -52.69031 180 -0.01861 -52.53661 181 -0.01861 -52.38477 182 -0.01861 -52.23186 183 -0.01861 -52.07893 184 -0.01861 -51.92456 185 -0.01861 -51.77275 186 -0.01861 -51.61703 187 -0.01861 -51.46521 188 -0.01860 -51.31129 189 -0.01860 -51.15566 190 -0.01859 -51.00458 191 -0.01860 -50.85042 192 -0.01859 -50.70157 193 -0.01860 -50.54831 194 -0.01860 -50.39428 195 -0.01860 -50.24229 196 -0.01860 -50.08716 197 -0.01860 -49.93665 198 -0.01860 -49.78183 199 -0.01860 -49.62657 200 -0.01860 -49.47206 201 -0.01860 -49.31580 202 -0.01860 -49.16192 203 -0.01859 -49.00768 204 -0.01859 -48.85206 205 -0.01859 -48.69705 206 -0.01858 -48.54576 207 -0.01858 -48.39141 208 -0.01858 -48.23914 209 -0.01858 -48.08657 210 -0.01858 -47.93281 211 -0.01858 -47.78359 212 -0.01859 -47.62979 213 -0.01859 -47.47444 214 -0.01858 -47.32066 215 -0.01858 -47.16630 216 -0.01858 -47.01083 217 -0.01858 -46.85742 218 -0.01858 -46.70189 219 -0.01858 -46.54619 220 -0.01858 -46.39323 221 -0.01857 -46.24025 222 -0.01858 -46.08357 223 -0.01857 -45.92701 224 -0.01857 -45.77416 225 -0.01857 -45.61980 226 -0.01857 -45.46491 227 -0.01856 -45.30981 228 -0.01856 -45.15500 229 -0.01856 -45.00350 230 -0.01856 -44.84952 231 -0.01856 -44.69250 232 -0.01856 -44.53881 233 -0.01855 -44.38504 234 -0.01855 -44.22927 235 -0.01855 -44.07325 236 -0.01855 -43.92046 237 -0.01855 -43.76669 238 -0.01854 -43.61446 239 -0.01854 -43.46031 240 -0.01853 -43.30920 241 -0.01853 -43.15570 242 -0.01854 -43.00377 243 -0.01854 -42.85095 244 -0.01854 -42.69660 245 -0.01853 -42.54470 246 -0.01854 -42.39191 247 -0.01853 -42.24126 248 -0.01853 -42.08696 249 -0.01853 -41.93365 250 -0.01852 -41.77767 251 -0.01852 -41.62423 252 -0.01852 -41.47137 253 -0.01851 -41.32251 254 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Total number of points: 512 Total number of gradient calculations: 513 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873755 0.660082 0.615587 2 6 0 -2.873938 -0.605810 0.155943 3 6 0 -3.503506 -1.031130 -1.067642 4 6 0 -3.399509 -0.148707 -2.230099 5 6 0 -4.304539 1.088540 -1.864248 6 6 0 -3.882560 1.672690 -0.531793 7 1 0 -1.946740 -0.071545 -0.081800 8 1 0 -2.378252 0.217831 -2.360998 9 1 0 -3.757046 -0.614830 -3.149578 10 1 0 -4.187772 1.808135 -2.678075 11 1 0 -5.354202 0.782133 -1.859836 12 1 0 -2.885668 2.120140 -0.625243 13 6 0 -3.225330 1.280722 1.851147 14 1 0 -2.202811 1.610622 1.653858 15 1 0 -3.816499 2.158169 2.129953 16 1 0 -3.219519 0.601589 2.705466 17 6 0 -5.282049 0.182875 0.963795 18 1 0 -5.276043 -0.586169 1.739999 19 1 0 -5.842288 1.036464 1.353401 20 1 0 -5.839871 -0.205199 0.108574 21 6 0 -4.363158 -2.219976 -1.150081 22 1 0 -3.714099 -3.027759 -1.530531 23 1 0 -4.753911 -2.551380 -0.188890 24 1 0 -5.158363 -2.103479 -1.890180 25 6 0 -2.619627 -1.653905 1.248520 26 1 0 -3.364052 -1.579098 2.045580 27 1 0 -2.728597 -2.660710 0.835653 28 6 0 -1.211329 -1.527413 1.860226 29 1 0 -1.111190 -0.558562 2.356970 30 1 0 -1.131655 -2.288265 2.646435 31 6 0 0.758709 -0.688408 0.622708 32 1 0 0.584866 0.239571 1.170774 33 6 0 -0.081615 -1.707337 0.872643 34 6 0 0.032367 -3.075788 0.260134 35 1 0 -0.832372 -3.316388 -0.370047 36 1 0 0.921663 -3.190896 -0.357750 37 1 0 0.068006 -3.842901 1.040989 38 6 0 1.964766 -0.660557 -0.265560 39 1 0 1.863002 0.161958 -0.985575 40 7 0 -6.028067 4.075455 0.802701 41 1 0 -4.570812 2.479891 -0.240904 42 1 0 2.046684 -1.578277 -0.852476 43 6 0 3.257901 -0.430377 0.542048 44 1 0 3.136379 0.463709 1.162084 45 1 0 3.389941 -1.274645 1.230968 46 6 0 4.493368 -0.285794 -0.311559 47 6 0 4.903854 -1.511290 -1.078210 48 1 0 5.899898 -1.430699 -1.512537 49 1 0 4.903102 -2.385562 -0.418753 50 1 0 4.204893 -1.727639 -1.893867 51 6 0 5.151513 0.884136 -0.330259 52 1 0 4.781994 1.693746 0.295840 53 6 0 6.375883 1.208436 -1.107862 54 1 0 6.272049 2.159075 -1.632173 55 1 0 6.648292 0.440650 -1.828655 56 17 0 7.808177 1.419405 -0.016687 57 1 0 -6.932819 4.069697 0.343473 58 1 0 -6.213404 4.172411 1.795404 59 1 0 -5.567592 4.932550 0.515168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3870503 0.0725660 0.0676026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.79518 -14.50386 -10.50093 -10.43252 -10.41874 Alpha occ. eigenvalues -- -10.41570 -10.41488 -10.40583 -10.38416 -10.37491 Alpha occ. eigenvalues -- -10.36826 -10.36466 -10.36430 -10.36195 -10.36092 Alpha occ. eigenvalues -- 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0.09921 0.10013 Alpha virt. eigenvalues -- 0.10324 0.10423 0.10604 0.11127 0.11375 Alpha virt. eigenvalues -- 0.11746 0.12081 0.12181 0.12295 0.12803 Alpha virt. eigenvalues -- 0.13119 0.13316 0.13424 0.13680 0.13865 Alpha virt. eigenvalues -- 0.14132 0.14334 0.14545 0.14904 0.14949 Alpha virt. eigenvalues -- 0.15173 0.15475 0.15557 0.15879 0.16130 Alpha virt. eigenvalues -- 0.16399 0.16676 0.17011 0.17223 0.17402 Alpha virt. eigenvalues -- 0.17887 0.18041 0.18522 0.18590 0.18862 Alpha virt. eigenvalues -- 0.19348 0.19503 0.19617 0.19840 0.20127 Alpha virt. eigenvalues -- 0.20677 0.21125 0.21324 0.21617 0.21999 Alpha virt. eigenvalues -- 0.22304 0.22545 0.23068 0.23583 0.23842 Alpha virt. eigenvalues -- 0.24386 0.24689 0.25019 0.25860 0.26112 Alpha virt. eigenvalues -- 0.26255 0.26338 0.27008 0.27618 0.28062 Alpha virt. eigenvalues -- 0.28505 0.29200 0.30002 0.30532 0.31260 Alpha virt. eigenvalues -- 0.31536 0.32306 0.32825 0.32934 0.33178 Alpha virt. eigenvalues -- 0.34650 0.35125 0.35737 0.36137 0.37777 Alpha virt. eigenvalues -- 0.38599 0.43196 0.44007 0.44831 0.52419 Alpha virt. eigenvalues -- 0.53792 0.54698 0.55397 0.56016 0.56666 Alpha virt. eigenvalues -- 0.57075 0.57471 0.58170 0.58688 0.58956 Alpha virt. eigenvalues -- 0.60019 0.60349 0.60574 0.60867 0.61173 Alpha virt. eigenvalues -- 0.61669 0.61904 0.62957 0.63628 0.63885 Alpha virt. eigenvalues -- 0.64611 0.64886 0.65435 0.65832 0.66142 Alpha virt. eigenvalues -- 0.66274 0.66673 0.67193 0.67816 0.68863 Alpha virt. eigenvalues -- 0.68884 0.69491 0.70017 0.70617 0.71082 Alpha virt. eigenvalues -- 0.71695 0.72124 0.72763 0.73493 0.74115 Alpha virt. eigenvalues -- 0.74937 0.75453 0.75633 0.75931 0.77315 Alpha virt. eigenvalues -- 0.78018 0.78136 0.78669 0.79166 0.80221 Alpha virt. eigenvalues -- 0.80561 0.81106 0.82076 0.83430 0.83809 Alpha virt. eigenvalues -- 0.84658 0.85736 0.86488 0.86886 0.87090 Alpha virt. eigenvalues -- 0.88043 0.88269 0.88495 0.89028 0.89646 Alpha virt. eigenvalues -- 0.90007 0.90530 0.90671 0.90910 0.91562 Alpha virt. eigenvalues -- 0.91846 0.93514 0.93831 0.94084 0.94445 Alpha virt. eigenvalues -- 0.94745 0.95678 0.96232 0.96567 0.96861 Alpha virt. eigenvalues -- 0.97828 0.98416 0.98645 0.99811 1.00402 Alpha virt. eigenvalues -- 1.00519 1.01202 1.01655 1.03090 1.03522 Alpha virt. eigenvalues -- 1.04514 1.04917 1.05443 1.06240 1.06711 Alpha virt. eigenvalues -- 1.07158 1.07846 1.08628 1.08714 1.09797 Alpha virt. eigenvalues -- 1.11004 1.11328 1.12061 1.12652 1.13389 Alpha virt. eigenvalues -- 1.13989 1.14418 1.16129 1.16875 1.17651 Alpha virt. eigenvalues -- 1.17936 1.18971 1.19644 1.21986 1.23869 Alpha virt. eigenvalues -- 1.25067 1.25934 1.26968 1.27253 1.28464 Alpha virt. eigenvalues -- 1.28702 1.30190 1.30823 1.31305 1.32497 Alpha virt. eigenvalues -- 1.32968 1.34464 1.36079 1.37501 1.38459 Alpha virt. eigenvalues -- 1.39814 1.40672 1.41887 1.44165 1.45589 Alpha virt. eigenvalues -- 1.46685 1.46912 1.47500 1.50007 1.51671 Alpha virt. eigenvalues -- 1.56146 1.56789 1.58810 1.60125 1.60442 Alpha virt. eigenvalues -- 1.62824 1.64561 1.66539 1.67142 1.67834 Alpha virt. eigenvalues -- 1.68806 1.71057 1.71568 1.72813 1.73358 Alpha virt. eigenvalues -- 1.73916 1.74582 1.75785 1.76785 1.77630 Alpha virt. eigenvalues -- 1.78164 1.78782 1.79717 1.80270 1.80493 Alpha virt. eigenvalues -- 1.81311 1.82175 1.82573 1.83093 1.83862 Alpha virt. eigenvalues -- 1.84909 1.85526 1.86033 1.87547 1.87693 Alpha virt. eigenvalues -- 1.88245 1.89748 1.89945 1.91148 1.92740 Alpha virt. eigenvalues -- 1.93024 1.93653 1.95224 1.96048 1.96426 Alpha virt. eigenvalues -- 1.97095 1.97935 1.98534 1.99131 1.99160 Alpha virt. eigenvalues -- 1.99637 2.01243 2.01448 2.02234 2.03101 Alpha virt. eigenvalues -- 2.03324 2.04773 2.06829 2.07145 2.07352 Alpha virt. eigenvalues -- 2.07570 2.07945 2.08255 2.08628 2.10009 Alpha virt. eigenvalues -- 2.10267 2.11050 2.11495 2.12376 2.12712 Alpha virt. eigenvalues -- 2.13660 2.14818 2.15283 2.16225 2.17198 Alpha virt. eigenvalues -- 2.18375 2.19089 2.20332 2.20624 2.21246 Alpha virt. eigenvalues -- 2.22063 2.23282 2.23940 2.25196 2.25540 Alpha virt. eigenvalues -- 2.25886 2.26226 2.27799 2.28469 2.29142 Alpha virt. eigenvalues -- 2.29569 2.30100 2.30524 2.31180 2.32877 Alpha virt. eigenvalues -- 2.33244 2.33708 2.35436 2.35920 2.36905 Alpha virt. eigenvalues -- 2.37752 2.38736 2.39958 2.41971 2.42336 Alpha virt. eigenvalues -- 2.42553 2.43497 2.44237 2.46254 2.47272 Alpha virt. eigenvalues -- 2.47850 2.48559 2.49182 2.49736 2.51707 Alpha virt. eigenvalues -- 2.53004 2.53509 2.54343 2.54395 2.55921 Alpha virt. eigenvalues -- 2.56938 2.58672 2.59386 2.60515 2.60932 Alpha virt. eigenvalues -- 2.61392 2.62425 2.63423 2.64632 2.65080 Alpha virt. eigenvalues -- 2.66160 2.66471 2.67533 2.68480 2.70044 Alpha virt. eigenvalues -- 2.70718 2.70904 2.71414 2.72375 2.72985 Alpha virt. eigenvalues -- 2.74081 2.75282 2.75668 2.76540 2.77304 Alpha virt. eigenvalues -- 2.77836 2.78159 2.78817 2.79629 2.80653 Alpha virt. eigenvalues -- 2.81429 2.81753 2.82538 2.83773 2.84541 Alpha virt. eigenvalues -- 2.85898 2.86118 2.86486 2.87024 2.87208 Alpha virt. eigenvalues -- 2.88775 2.90715 2.93696 2.97360 2.97799 Alpha virt. eigenvalues -- 3.00002 3.03222 3.04553 3.15449 3.19935 Alpha virt. eigenvalues -- 3.20610 3.20890 3.21885 3.22809 3.22936 Alpha virt. eigenvalues -- 3.23769 3.26208 3.27228 3.27623 3.28767 Alpha virt. eigenvalues -- 3.29333 3.33404 3.34344 3.34809 3.34941 Alpha virt. eigenvalues -- 3.36939 3.37245 3.37529 3.38344 3.39544 Alpha virt. eigenvalues -- 3.39612 3.40601 3.41071 3.41455 3.43606 Alpha virt. eigenvalues -- 3.43930 3.44194 3.44753 3.45271 3.45968 Alpha virt. eigenvalues -- 3.47256 3.49145 3.49458 3.51334 3.53518 Alpha virt. eigenvalues -- 4.01943 4.23733 4.26966 4.29057 4.32364 Alpha virt. eigenvalues -- 4.32875 4.37071 4.38851 4.42769 4.46434 Alpha virt. eigenvalues -- 4.48148 4.48446 4.49666 4.52978 4.59417 Alpha virt. eigenvalues -- 4.60821 4.64112 4.65621 4.68191 4.71127 Alpha virt. eigenvalues -- 4.74093 4.82646 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.025457 2 C -0.137012 3 C 0.210341 4 C -0.412504 5 C -0.530553 6 C -0.133178 7 H 0.220667 8 H 0.226131 9 H 0.208763 10 H 0.215251 11 H 0.203895 12 H 0.184299 13 C -0.459190 14 H 0.184409 15 H 0.209875 16 H 0.189387 17 C -0.466842 18 H 0.184756 19 H 0.215909 20 H 0.169968 21 C -0.576961 22 H 0.249422 23 H 0.233249 24 H 0.225567 25 C -0.322020 26 H 0.187732 27 H 0.170074 28 C -0.597912 29 H 0.171269 30 H 0.188758 31 C 0.119181 32 H 0.133060 33 C 0.478749 34 C -0.686384 35 H 0.147049 36 H 0.172886 37 H 0.192399 38 C -0.682075 39 H 0.177625 40 N -0.985869 41 H 0.267250 42 H 0.144087 43 C -0.532664 44 H 0.159467 45 H 0.182252 46 C 0.565118 47 C -0.686510 48 H 0.173007 49 H 0.181358 50 H 0.174300 51 C -0.129823 52 H 0.155141 53 C -0.496027 54 H 0.221138 55 H 0.196273 56 Cl -0.052533 57 H 0.322888 58 H 0.323631 59 H 0.326021 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025457 2 C 0.083654 3 C 0.210341 4 C 0.022390 5 C -0.111408 6 C 0.318371 13 C 0.124481 17 C 0.103791 21 C 0.131277 25 C 0.035786 28 C -0.237885 31 C 0.252241 33 C 0.478749 34 C -0.174050 38 C -0.360363 40 N -0.013329 43 C -0.190945 46 C 0.565118 47 C -0.157845 51 C 0.025318 53 C -0.078616 56 Cl -0.052533 APT charges: 1 1 C 0.646277 2 C -0.399182 3 C 0.991597 4 C -0.492393 5 C -1.786025 6 C -0.540892 7 H -0.013733 8 H -0.067559 9 H 0.879642 10 H 0.611694 11 H 0.918741 12 H -0.028902 13 C -1.323532 14 H -0.072365 15 H 0.829667 16 H 0.444875 17 C -2.543438 18 H 0.434026 19 H 0.836277 20 H 0.611496 21 C -1.892940 22 H 0.338509 23 H 0.576499 24 H 0.977382 25 C -1.244598 26 H 0.704430 27 H 0.529388 28 C -0.946383 29 H 0.246748 30 H 0.678044 31 C -0.690686 32 H 0.244866 33 C 0.909751 34 C -1.675828 35 H 0.389770 36 H 0.378512 37 H 0.688909 38 C -0.816157 39 H 0.278289 40 N -2.908347 41 H 1.020604 42 H 0.447421 43 C -1.034942 44 H 0.262107 45 H 0.490493 46 C -0.417003 47 C -1.832991 48 H 1.045734 49 H 0.418594 50 H 0.073382 51 C 0.963638 52 H 0.132104 53 C -1.339456 54 H 0.628394 55 H 0.728758 56 Cl -0.038072 57 H 1.312674 58 H 0.874710 59 H 0.561420 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.646277 2 C -0.412915 3 C 0.991597 4 C 0.319690 5 C -0.255589 6 C 0.450810 13 C -0.121356 17 C -0.661639 21 C -0.000550 25 C -0.010780 28 C -0.021592 31 C -0.445820 33 C 0.909751 34 C -0.218637 38 C -0.090447 40 N -0.159542 43 C -0.282342 46 C -0.417003 47 C -0.295280 51 C 1.095743 53 C 0.017697 56 Cl -0.038072 Electronic spatial extent (au): = 15795.2831 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.3937 Y= -0.7260 Z= -3.0425 Tot= 19.6443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2678 YY= -111.6841 ZZ= -127.5284 XY= -18.2289 XZ= -2.0779 YZ= 4.7927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 27.5590 YY= -5.8573 ZZ= -21.7016 XY= -18.2289 XZ= -2.0779 YZ= 4.7927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -615.6363 YYY= 81.0600 ZZZ= -14.9277 XYY= -131.3897 XXY= 58.4266 XXZ= -74.2132 XZZ= -33.4738 YZZ= 11.8137 YYZ= 7.0104 XYZ= -36.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16443.5055 YYYY= -2103.8311 ZZZZ= -1235.1197 XXXY= -1157.3066 XXXZ= 4.6665 YYYX= -399.0414 YYYZ= 49.5203 ZZZX= 307.3709 ZZZY= -4.2038 XXYY= -2419.8788 XXZZ= -2678.5918 YYZZ= -580.1095 XXYZ= 163.3777 YYXZ= 23.8999 ZZXY= 0.7484 N-N= 1.937773266347D+03 E-N=-6.887922814071D+03 KE= 1.289721311221D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 348.061 32.740 373.891 -1.260 11.444 322.915 This type of calculation cannot be archived. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 10 days 17 hours 19 minutes 51.7 seconds. Elapsed time: 0 days 17 hours 32 minutes 38.7 seconds. File lengths (MBytes): RWF= 1968 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 3 06:08:51 2026.