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_38679620/Gau-2203014.inp" -scrdir="/scratch/itorrence/job_38679620/" 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= 2203015. 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 23-Apr-2025 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB ---------------------------------------------------------------------- # irc=(reverse,calcfc,maxpoints=512,nogradstop,lqa) 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 2.14272 1.11799 -0.47631 C 1.92262 -0.51541 -0.17908 C 2.89316 -0.77243 0.85536 C 2.6407 -0.20333 2.17826 C 2.86252 1.34395 1.96581 C 1.96679 1.85189 0.85539 H 0.92692 -0.50424 0.27343 H 1.60382 -0.34826 2.48989 H 3.32458 -0.57891 2.94098 H 2.63374 1.8204 2.92226 H 3.91908 1.53724 1.75996 H 0.91861 1.78075 1.16931 C 1.0262 1.52638 -1.43605 H 1.10295 2.60643 -1.59277 H 1.11177 1.04675 -2.41258 H 0.03509 1.31964 -1.0253 C 3.50256 1.39863 -1.11067 H 3.65525 0.82228 -2.02649 H 3.54198 2.45733 -1.37926 H 4.3457 1.20347 -0.4437 C 4.1839 -1.42663 0.60042 H 4.01881 -2.49616 0.8168 H 4.51567 -1.36232 -0.43558 H 4.96047 -1.09303 1.2917 C 1.93574 -1.39711 -1.43658 H 2.18375 -0.80524 -2.32044 H 2.71265 -2.16243 -1.36636 C 0.57731 -2.0874 -1.66288 H -0.20257 -1.32621 -1.74396 H 0.62152 -2.58195 -2.64031 C -0.7101 -2.94557 0.32902 H -0.89383 -3.78128 1.00429 C 0.22864 -3.12052 -0.61698 C 0.97666 -4.42258 -0.72571 H 2.06392 -4.28185 -0.70998 H 0.71816 -5.1063 0.08473 H 0.7468 -4.92201 -1.67359 C -1.58883 -1.75239 0.55387 H -1.53942 -1.46811 1.61304 H -1.248 -0.88249 -0.01527 C -3.06604 -2.00158 0.17928 H -3.11836 -2.26271 -0.88172 H -3.44264 -2.86504 0.7396 C -3.9075 -0.78002 0.46308 C -4.11716 0.11276 -0.51759 H -3.70563 -0.10007 -1.50274 C -4.40864 -0.65053 1.87173 H -5.16568 -1.4164 2.07393 H -3.59929 -0.81725 2.59034 H -4.84774 0.32228 2.09156 C -4.83428 1.40723 -0.40717 H -5.48967 1.58479 -1.25927 H -5.40811 1.51415 0.5102 Cl -3.65568 2.80049 -0.4255 N 2.36522 5.13668 -0.19497 H 2.95377 5.61559 0.47885 H 2.67747 5.44026 -1.11147 H 1.42909 5.50948 -0.07367 H 2.16772 2.91623 0.66275 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 2.142719 1.117987 -0.476312 2 6 0 1.922623 -0.515407 -0.179084 3 6 0 2.893161 -0.772426 0.855355 4 6 0 2.640695 -0.203325 2.178263 5 6 0 2.862519 1.343954 1.965812 6 6 0 1.966788 1.851891 0.855391 7 1 0 0.926920 -0.504237 0.273431 8 1 0 1.603821 -0.348264 2.489891 9 1 0 3.324575 -0.578911 2.940979 10 1 0 2.633739 1.820402 2.922261 11 1 0 3.919076 1.537242 1.759956 12 1 0 0.918608 1.780750 1.169311 13 6 0 1.026201 1.526380 -1.436049 14 1 0 1.102947 2.606432 -1.592767 15 1 0 1.111766 1.046749 -2.412575 16 1 0 0.035091 1.319644 -1.025295 17 6 0 3.502558 1.398628 -1.110668 18 1 0 3.655251 0.822282 -2.026490 19 1 0 3.541981 2.457328 -1.379262 20 1 0 4.345698 1.203470 -0.443696 21 6 0 4.183897 -1.426632 0.600415 22 1 0 4.018810 -2.496161 0.816802 23 1 0 4.515671 -1.362315 -0.435579 24 1 0 4.960466 -1.093034 1.291699 25 6 0 1.935735 -1.397109 -1.436579 26 1 0 2.183749 -0.805236 -2.320440 27 1 0 2.712651 -2.162427 -1.366362 28 6 0 0.577308 -2.087404 -1.662883 29 1 0 -0.202573 -1.326209 -1.743963 30 1 0 0.621518 -2.581953 -2.640308 31 6 0 -0.710102 -2.945569 0.329024 32 1 0 -0.893828 -3.781284 1.004287 33 6 0 0.228642 -3.120521 -0.616975 34 6 0 0.976664 -4.422576 -0.725709 35 1 0 2.063923 -4.281849 -0.709982 36 1 0 0.718158 -5.106304 0.084731 37 1 0 0.746798 -4.922005 -1.673593 38 6 0 -1.588825 -1.752387 0.553872 39 1 0 -1.539423 -1.468110 1.613040 40 1 0 -1.247996 -0.882492 -0.015268 41 6 0 -3.066045 -2.001584 0.179275 42 1 0 -3.118358 -2.262714 -0.881721 43 1 0 -3.442637 -2.865039 0.739597 44 6 0 -3.907502 -0.780015 0.463078 45 6 0 -4.117165 0.112761 -0.517588 46 1 0 -3.705629 -0.100071 -1.502741 47 6 0 -4.408636 -0.650530 1.871727 48 1 0 -5.165677 -1.416400 2.073933 49 1 0 -3.599292 -0.817251 2.590344 50 1 0 -4.847742 0.322276 2.091563 51 6 0 -4.834280 1.407229 -0.407169 52 1 0 -5.489672 1.584793 -1.259274 53 1 0 -5.408107 1.514150 0.510200 54 17 0 -3.655682 2.800493 -0.425503 55 7 0 2.365218 5.136677 -0.194969 56 1 0 2.953772 5.615593 0.478846 57 1 0 2.677465 5.440256 -1.111473 58 1 0 1.429089 5.509483 -0.073671 59 1 0 2.167720 2.916229 0.662748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2395713 0.1579488 0.1116960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8095399946 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96956999 A.U. after 17 cycles NFock= 17 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 0.11967858D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88246913D-01 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= 1.77D-01 1.09D-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= 1.08D-02 1.34D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 1.10D-04 1.36D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.91D-07 4.85D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 4.98D-10 1.46D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 6.25D-13 5.10D-08. 5 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 6.90D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 1019 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 -- -101.81692 -14.49858 -10.49668 -10.42688 -10.41514 Alpha occ. eigenvalues -- -10.41167 -10.41087 -10.40203 -10.38176 -10.38087 Alpha occ. eigenvalues -- -10.36939 -10.36344 -10.36164 -10.36043 -10.35758 Alpha occ. eigenvalues -- -10.35050 -10.34958 -10.34619 -10.33877 -10.33798 Alpha occ. eigenvalues -- -10.33223 -10.32531 -9.59499 -7.33466 -7.32532 Alpha occ. eigenvalues -- -7.32514 -1.05704 -0.98238 -0.97438 -0.96676 Alpha occ. eigenvalues -- -0.95765 -0.94278 -0.92605 -0.90346 -0.87675 Alpha occ. eigenvalues -- -0.86019 -0.84465 -0.83833 -0.81779 -0.80111 Alpha occ. eigenvalues -- -0.78473 -0.75508 -0.74270 -0.71881 -0.71488 Alpha occ. eigenvalues -- -0.69098 -0.65152 -0.64714 -0.63198 -0.62555 Alpha occ. eigenvalues -- -0.62138 -0.60777 -0.59586 -0.58619 -0.58369 Alpha occ. eigenvalues -- -0.57930 -0.57783 -0.57684 -0.57104 -0.56039 Alpha occ. eigenvalues -- -0.55894 -0.55146 -0.54895 -0.53727 -0.52789 Alpha occ. eigenvalues -- -0.52307 -0.51701 -0.51620 -0.51256 -0.51110 Alpha occ. eigenvalues -- -0.50453 -0.49976 -0.49534 -0.49195 -0.48753 Alpha occ. eigenvalues -- -0.48216 -0.47946 -0.47399 -0.46910 -0.46344 Alpha occ. eigenvalues -- -0.46142 -0.45545 -0.45083 -0.43571 -0.42869 Alpha occ. eigenvalues -- -0.38734 -0.38320 -0.37818 -0.35615 -0.33534 Alpha virt. eigenvalues -- -0.24710 -0.10761 -0.09882 -0.09162 -0.08919 Alpha virt. eigenvalues -- -0.08765 -0.08041 -0.07380 -0.06627 -0.06508 Alpha virt. eigenvalues -- -0.06159 -0.06016 -0.04931 -0.04704 -0.04464 Alpha virt. eigenvalues -- -0.04133 -0.03834 -0.03700 -0.03589 -0.02994 Alpha virt. eigenvalues -- -0.02882 -0.02500 -0.02053 -0.01702 -0.01570 Alpha virt. eigenvalues -- -0.01368 -0.00928 -0.00692 -0.00447 -0.00352 Alpha virt. eigenvalues -- 0.00075 0.00374 0.00523 0.00865 0.01076 Alpha virt. eigenvalues -- 0.01291 0.01768 0.02079 0.02340 0.02619 Alpha virt. eigenvalues -- 0.02841 0.03013 0.03488 0.03924 0.04242 Alpha virt. eigenvalues -- 0.04344 0.04416 0.04764 0.05034 0.05248 Alpha virt. eigenvalues -- 0.05470 0.05681 0.05867 0.06155 0.06454 Alpha virt. eigenvalues -- 0.06564 0.06910 0.07541 0.07807 0.07974 Alpha virt. eigenvalues -- 0.08208 0.08684 0.08975 0.09120 0.09306 Alpha virt. eigenvalues -- 0.09478 0.09857 0.09953 0.10214 0.10594 Alpha virt. eigenvalues -- 0.10828 0.10868 0.11031 0.11401 0.11800 Alpha virt. eigenvalues -- 0.12043 0.12198 0.12292 0.12966 0.13295 Alpha virt. eigenvalues -- 0.13343 0.13611 0.13690 0.13813 0.14124 Alpha virt. eigenvalues -- 0.14263 0.14472 0.14705 0.14925 0.15210 Alpha virt. eigenvalues -- 0.15357 0.15721 0.16035 0.16106 0.16327 Alpha virt. eigenvalues -- 0.16705 0.16787 0.17314 0.17540 0.17775 Alpha virt. eigenvalues -- 0.17896 0.18249 0.18644 0.18858 0.19114 Alpha virt. eigenvalues -- 0.19264 0.19612 0.19645 0.20311 0.20417 Alpha virt. eigenvalues -- 0.20671 0.20954 0.21486 0.22069 0.22168 Alpha virt. eigenvalues -- 0.22591 0.22770 0.22997 0.23362 0.23834 Alpha virt. eigenvalues -- 0.24288 0.24541 0.24772 0.25402 0.25898 Alpha virt. eigenvalues -- 0.26314 0.27328 0.27466 0.28008 0.28398 Alpha virt. eigenvalues -- 0.28890 0.29284 0.29577 0.30990 0.31658 Alpha virt. eigenvalues -- 0.32466 0.32747 0.33473 0.33783 0.34717 Alpha virt. eigenvalues -- 0.34852 0.35776 0.36243 0.36919 0.37863 Alpha virt. eigenvalues -- 0.39061 0.41914 0.43341 0.44376 0.53530 Alpha virt. eigenvalues -- 0.54029 0.54604 0.55116 0.56570 0.56725 Alpha virt. eigenvalues -- 0.57182 0.57927 0.58447 0.58718 0.59144 Alpha virt. eigenvalues -- 0.59556 0.60528 0.61006 0.61264 0.61933 Alpha virt. eigenvalues -- 0.62809 0.63311 0.63595 0.64382 0.64673 Alpha virt. eigenvalues -- 0.65183 0.65226 0.65511 0.66200 0.66823 Alpha virt. eigenvalues -- 0.67333 0.67851 0.67968 0.68406 0.69198 Alpha virt. eigenvalues -- 0.69838 0.69945 0.70720 0.70818 0.71286 Alpha virt. eigenvalues -- 0.71935 0.72457 0.72822 0.73175 0.73492 Alpha virt. eigenvalues -- 0.75070 0.75383 0.75915 0.76282 0.76988 Alpha virt. eigenvalues -- 0.77636 0.78003 0.78654 0.79852 0.80209 Alpha virt. eigenvalues -- 0.81150 0.81994 0.82216 0.83255 0.84224 Alpha virt. eigenvalues -- 0.84534 0.85135 0.87000 0.87122 0.87358 Alpha virt. eigenvalues -- 0.87932 0.88643 0.88850 0.89215 0.89689 Alpha virt. eigenvalues -- 0.90481 0.90916 0.90993 0.91473 0.91943 Alpha virt. eigenvalues -- 0.92812 0.92889 0.93749 0.94028 0.94804 Alpha virt. eigenvalues -- 0.95254 0.95740 0.96281 0.97010 0.97420 Alpha virt. eigenvalues -- 0.97565 0.98571 0.99320 1.00340 1.01344 Alpha virt. eigenvalues -- 1.01525 1.02068 1.03385 1.03536 1.04605 Alpha virt. eigenvalues -- 1.05529 1.05806 1.06693 1.06995 1.07219 Alpha virt. eigenvalues -- 1.08117 1.08449 1.09205 1.09415 1.09967 Alpha virt. eigenvalues -- 1.10887 1.11642 1.11704 1.13141 1.13876 Alpha virt. eigenvalues -- 1.15540 1.15642 1.17050 1.17755 1.18443 Alpha virt. eigenvalues -- 1.18970 1.20472 1.21515 1.22951 1.24123 Alpha virt. eigenvalues -- 1.24505 1.25465 1.26649 1.27421 1.28651 Alpha virt. eigenvalues -- 1.29832 1.30679 1.31392 1.32140 1.33495 Alpha virt. eigenvalues -- 1.33768 1.34829 1.35336 1.36955 1.38890 Alpha virt. eigenvalues -- 1.39760 1.41860 1.42204 1.43647 1.44775 Alpha virt. eigenvalues -- 1.45591 1.47706 1.49648 1.52138 1.52979 Alpha virt. eigenvalues -- 1.57034 1.58217 1.60101 1.60387 1.61538 Alpha virt. eigenvalues -- 1.64430 1.65879 1.66685 1.67594 1.67996 Alpha virt. eigenvalues -- 1.68328 1.70099 1.70855 1.71806 1.73448 Alpha virt. eigenvalues -- 1.73765 1.75327 1.76545 1.77310 1.78789 Alpha virt. eigenvalues -- 1.79026 1.80070 1.80237 1.80761 1.81470 Alpha virt. eigenvalues -- 1.82374 1.82760 1.83194 1.83451 1.85145 Alpha virt. eigenvalues -- 1.85975 1.87085 1.87408 1.87814 1.88584 Alpha virt. eigenvalues -- 1.88773 1.90059 1.90720 1.91120 1.92275 Alpha virt. eigenvalues -- 1.93893 1.94241 1.95171 1.96485 1.96883 Alpha virt. eigenvalues -- 1.97377 1.97769 1.98480 1.98771 1.99478 Alpha virt. eigenvalues -- 1.99581 2.00500 2.02221 2.03133 2.04310 Alpha virt. eigenvalues -- 2.04465 2.05392 2.05551 2.06157 2.06268 Alpha virt. eigenvalues -- 2.07402 2.08486 2.08743 2.09555 2.10149 Alpha virt. eigenvalues -- 2.10556 2.11144 2.11574 2.12173 2.13373 Alpha virt. eigenvalues -- 2.14324 2.15084 2.15648 2.16416 2.17715 Alpha virt. eigenvalues -- 2.18122 2.18571 2.18917 2.20755 2.20976 Alpha virt. eigenvalues -- 2.22938 2.23639 2.24373 2.24995 2.25477 Alpha virt. eigenvalues -- 2.26169 2.26977 2.27601 2.28257 2.29699 Alpha virt. eigenvalues -- 2.30320 2.30564 2.31042 2.31268 2.32787 Alpha virt. eigenvalues -- 2.33783 2.34373 2.35195 2.36095 2.37380 Alpha virt. eigenvalues -- 2.37951 2.38880 2.39644 2.41268 2.42172 Alpha virt. eigenvalues -- 2.42807 2.43233 2.44752 2.45152 2.46649 Alpha virt. eigenvalues -- 2.47613 2.48659 2.48772 2.50541 2.52012 Alpha virt. eigenvalues -- 2.52111 2.53494 2.54421 2.54624 2.56161 Alpha virt. eigenvalues -- 2.57196 2.58550 2.59902 2.60933 2.61875 Alpha virt. eigenvalues -- 2.62170 2.62747 2.63307 2.63686 2.64691 Alpha virt. eigenvalues -- 2.65829 2.66272 2.67572 2.68709 2.69811 Alpha virt. eigenvalues -- 2.71493 2.71789 2.72651 2.73757 2.74262 Alpha virt. eigenvalues -- 2.74707 2.75944 2.76122 2.76769 2.77797 Alpha virt. eigenvalues -- 2.78097 2.78805 2.79072 2.79526 2.79921 Alpha virt. eigenvalues -- 2.81485 2.81957 2.83034 2.83119 2.83997 Alpha virt. eigenvalues -- 2.84973 2.85761 2.87081 2.87096 2.87921 Alpha virt. eigenvalues -- 2.89440 2.90589 2.93897 2.97318 2.97884 Alpha virt. eigenvalues -- 2.99397 3.02996 3.05067 3.15864 3.19311 Alpha virt. eigenvalues -- 3.20645 3.21166 3.21698 3.22725 3.23470 Alpha virt. eigenvalues -- 3.24356 3.26618 3.27006 3.28375 3.29477 Alpha virt. eigenvalues -- 3.29870 3.32695 3.34118 3.35319 3.35488 Alpha virt. eigenvalues -- 3.37622 3.37932 3.38547 3.39397 3.39606 Alpha virt. eigenvalues -- 3.39996 3.40816 3.42020 3.42862 3.43280 Alpha virt. eigenvalues -- 3.43526 3.43630 3.44466 3.45262 3.46409 Alpha virt. eigenvalues -- 3.47024 3.48246 3.50326 3.52480 3.55038 Alpha virt. eigenvalues -- 4.02891 4.23690 4.28385 4.30093 4.33064 Alpha virt. eigenvalues -- 4.33978 4.36611 4.38574 4.42225 4.45846 Alpha virt. eigenvalues -- 4.47568 4.50133 4.50598 4.54187 4.61335 Alpha virt. eigenvalues -- 4.62748 4.64767 4.66146 4.70936 4.72815 Alpha virt. eigenvalues -- 4.74804 4.83085 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.023332 2 C -0.058930 3 C 0.203949 4 C -0.557419 5 C -0.513911 6 C -0.165333 7 H 0.215927 8 H 0.225021 9 H 0.208084 10 H 0.214537 11 H 0.203844 12 H 0.187986 13 C -0.431801 14 H 0.211482 15 H 0.180414 16 H 0.191293 17 C -0.443327 18 H 0.183891 19 H 0.214213 20 H 0.169202 21 C -0.507003 22 H 0.250951 23 H 0.230556 24 H 0.222671 25 C -0.311505 26 H 0.181899 27 H 0.160671 28 C -0.629130 29 H 0.172501 30 H 0.186676 31 C -0.410476 32 H 0.149565 33 C 0.571794 34 C -0.666942 35 H 0.144251 36 H 0.178770 37 H 0.193977 38 C -0.189777 39 H 0.162332 40 H 0.134241 41 C -0.778552 42 H 0.176684 43 H 0.176879 44 C 0.792837 45 C -0.217589 46 H 0.148440 47 C -0.642252 48 H 0.197457 49 H 0.165929 50 H 0.164041 51 C -0.506766 52 H 0.228573 53 H 0.206449 54 Cl -0.053057 55 N -0.990226 56 H 0.324337 57 H 0.322647 58 H 0.327449 59 H 0.268246 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023332 2 C 0.156997 3 C 0.203949 4 C -0.124314 5 C -0.095530 6 C 0.290899 13 C 0.151387 17 C 0.123979 21 C 0.197176 25 C 0.031064 28 C -0.269953 31 C -0.260911 33 C 0.571794 34 C -0.149944 38 C 0.106796 41 C -0.424989 44 C 0.792837 45 C -0.069149 47 C -0.114825 51 C -0.071744 54 Cl -0.053057 55 N -0.015794 APT charges: 1 1 C 0.530478 2 C -0.303067 3 C 0.961514 4 C -0.898433 5 C -1.566080 6 C -0.456112 7 H 0.108689 8 H 0.092488 9 H 0.890996 10 H 0.629071 11 H 0.740303 12 H 0.111932 13 C -1.259993 14 H 0.622718 15 H 0.447686 16 H 0.100672 17 C -2.100425 18 H 0.449320 19 H 0.619150 20 H 0.591316 21 C -1.878340 22 H 0.547613 23 H 0.482921 24 H 0.852423 25 C -1.184290 26 H 0.467828 27 H 0.652067 28 C -0.875715 29 H 0.101393 30 H 0.702857 31 C -1.296098 32 H 0.717828 33 C 1.193908 34 C -2.268873 35 H 0.387498 36 H 0.639119 37 H 0.698224 38 C -0.338411 39 H 0.343084 40 H 0.047801 41 C -1.384881 42 H 0.396165 43 H 0.706405 44 C 0.422822 45 C -0.131568 46 H 0.141950 47 C -1.881012 48 H 0.913139 49 H 0.094193 50 H 0.563338 51 C -1.319905 52 H 0.876284 53 H 0.703813 54 Cl -0.060159 55 N -2.515682 56 H 1.087633 57 H 0.893387 58 H 0.420529 59 H 0.768488 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.530478 2 C -0.194378 3 C 0.961514 4 C 0.085051 5 C -0.196705 6 C 0.424308 13 C -0.088918 17 C -0.440640 21 C 0.004617 25 C -0.064396 28 C -0.071464 31 C -0.578270 33 C 1.193908 34 C -0.544032 38 C 0.052473 41 C -0.282311 44 C 0.422822 45 C 0.010382 47 C -0.310341 51 C 0.260191 54 Cl -0.060159 55 N -0.114132 Electronic spatial extent (au): = 10226.6334 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9573 Y= -0.3498 Z= 2.2947 Tot= 10.2242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7179 YY= -110.3131 ZZ= -128.2106 XY= 9.4658 XZ= 3.9653 YZ= -0.9740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.0293 YY= -1.5659 ZZ= -19.4634 XY= 9.4658 XZ= 3.9653 YZ= -0.9740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.7848 YYY= 135.2842 ZZZ= 11.2680 XYY= 109.9529 XXY= 0.5346 XXZ= 43.0999 XZZ= 25.9034 YZZ= 11.4283 YYZ= -3.6566 XYZ= 0.3345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6488.8668 YYYY= -3654.6997 ZZZZ= -1213.7152 XXXY= -72.7807 XXXZ= 83.1416 YYYX= 447.0102 YYYZ= -31.5974 ZZZX= 49.2108 ZZZY= 8.6193 XXYY= -1851.0589 XXZZ= -1332.3003 YYZZ= -926.9951 XXYZ= -50.5638 YYXZ= -32.9693 ZZXY= 29.5908 N-N= 2.060809539995D+03 E-N=-7.133534212163D+03 KE= 1.289721566002D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 334.936 -16.195 372.071 -6.532 -20.844 345.310 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 0.000001202 0.000000712 -0.000000690 2 6 0.000000841 -0.000000265 0.000000362 3 6 0.000000036 -0.000000351 -0.000001045 4 6 -0.000000344 0.000000197 0.000000120 5 6 -0.000000009 -0.000000755 0.000000425 6 6 -0.000003057 0.000000593 0.000000180 7 1 -0.000000113 0.000000124 -0.000000316 8 1 0.000000553 -0.000000431 -0.000000317 9 1 0.000000346 -0.000000630 -0.000000246 10 1 0.000000346 -0.000000535 0.000000388 11 1 0.000000477 -0.000000384 -0.000000151 12 1 0.000000011 -0.000000212 -0.000000465 13 6 -0.000000446 -0.000000077 0.000000132 14 1 0.000000890 0.000000334 0.000000132 15 1 -0.000000726 -0.000000443 0.000000453 16 1 0.000000095 0.000000766 0.000000487 17 6 -0.000000123 0.000000093 -0.000000499 18 1 -0.000000348 0.000000347 0.000000158 19 1 -0.000000331 0.000000682 0.000000237 20 1 0.000000125 -0.000000395 -0.000000046 21 6 -0.000000320 0.000000371 -0.000000233 22 1 0.000000005 -0.000000710 -0.000000477 23 1 -0.000000076 -0.000000112 -0.000000593 24 1 0.000000122 -0.000000283 -0.000000683 25 6 0.000000286 -0.000000039 -0.000000272 26 1 -0.000000397 0.000000280 -0.000000254 27 1 -0.000000241 0.000000311 -0.000000776 28 6 -0.000000469 -0.000000040 -0.000000443 29 1 0.000000011 0.000000267 -0.000000116 30 1 -0.000000426 0.000000390 -0.000000141 31 6 0.000000131 0.000000016 -0.000000051 32 1 0.000000632 0.000000553 0.000000169 33 6 -0.000001211 0.000000068 -0.000001100 34 6 0.000000008 -0.000000223 -0.000001115 35 1 -0.000000351 0.000000031 -0.000000565 36 1 -0.000000273 -0.000000183 -0.000000570 37 1 -0.000000142 0.000000463 -0.000000272 38 6 -0.000000233 -0.000000228 -0.000000504 39 1 -0.000000364 -0.000000821 0.000000348 40 1 0.000000116 0.000000345 0.000000813 41 6 0.000000096 0.000000013 -0.000000779 42 1 0.000000183 0.000000238 0.000000242 43 1 -0.000000404 0.000000053 0.000000075 44 6 0.000000033 0.000000050 0.000000806 45 6 0.000000137 -0.000000157 -0.000000644 46 1 -0.000000250 0.000000502 0.000000945 47 6 0.000000805 0.000000530 0.000000288 48 1 -0.000000057 -0.000000385 0.000000409 49 1 0.000000188 -0.000000043 0.000000283 50 1 0.000000157 -0.000000256 0.000000534 51 6 -0.000000471 0.000000462 0.000000678 52 1 -0.000000078 0.000000342 0.000000911 53 1 0.000000154 0.000000185 0.000000691 54 17 0.000000199 0.000000361 0.000000765 55 7 0.000006998 -0.000000897 0.000006548 56 1 0.000002070 -0.000001509 0.000003289 57 1 -0.000007944 0.000000593 -0.000002367 58 1 -0.000000883 0.000000031 -0.000005098 59 1 0.000002833 0.000000060 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007944 RMS 0.000001203 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 0.1907 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 2.217525 1.101231 -0.474063 2 6 0 1.991847 -0.531387 -0.177959 3 6 0 2.958765 -0.792402 0.858996 4 6 0 2.704817 -0.222931 2.181428 5 6 0 2.933270 1.323528 1.969704 6 6 0 2.041665 1.835173 0.857661 7 1 0 0.995090 -0.517092 0.272127 8 1 0 1.666554 -0.363869 2.490255 9 1 0 3.385231 -0.601298 2.945876 10 1 0 2.704489 1.800660 2.925818 11 1 0 3.990999 1.512707 1.765970 12 1 0 0.992612 1.767605 1.169491 13 6 0 1.103744 1.513789 -1.435265 14 1 0 1.183580 2.593849 -1.590403 15 1 0 1.189684 1.035284 -2.412303 16 1 0 0.111374 1.309030 -1.026523 17 6 0 3.579298 1.377666 -1.106091 18 1 0 3.731732 0.800726 -2.021591 19 1 0 3.622566 2.436218 -1.374711 20 1 0 4.420636 1.179858 -0.437604 21 6 0 4.248054 -1.450740 0.607266 22 1 0 4.078469 -2.520105 0.820988 23 1 0 4.583534 -1.385662 -0.427508 24 1 0 5.023481 -1.121080 1.301709 25 6 0 2.004967 -1.412795 -1.435643 26 1 0 2.249698 -0.820016 -2.319784 27 1 0 2.783908 -2.176204 -1.367312 28 6 0 0.647615 -2.105965 -1.659634 29 1 0 -0.133729 -1.346204 -1.740317 30 1 0 0.691477 -2.601166 -2.636744 31 6 0 -0.635525 -2.964539 0.334769 32 1 0 -0.817142 -3.800002 1.010915 33 6 0 0.302119 -3.138850 -0.612474 34 6 0 1.051859 -4.439897 -0.721417 35 1 0 2.138943 -4.297502 -0.708161 36 1 0 0.796044 -5.123229 0.090220 37 1 0 0.820801 -4.940606 -1.668335 38 6 0 -1.515601 -1.772372 0.559768 39 1 0 -1.466275 -1.487959 1.618897 40 1 0 -1.175936 -0.902122 -0.009523 41 6 0 -2.992665 -2.023073 0.185473 42 1 0 -3.044864 -2.284799 -0.875382 43 1 0 -3.368500 -2.886527 0.746295 44 6 0 -3.834978 -0.801942 0.468689 45 6 0 -4.044937 0.090353 -0.512352 46 1 0 -3.633123 -0.122652 -1.497354 47 6 0 -4.336396 -0.672211 1.877209 48 1 0 -5.092900 -1.438549 2.079646 49 1 0 -3.527026 -0.838017 2.596012 50 1 0 -4.776258 0.300364 2.096553 51 6 0 -4.762608 1.384569 -0.402564 52 1 0 -5.418060 1.561462 -1.254764 53 1 0 -5.336489 1.491696 0.514748 54 17 0 -3.584542 2.778266 -0.421555 55 7 0 2.448339 5.119417 -0.191196 56 1 0 3.038283 5.596761 0.482522 57 1 0 2.760984 5.422464 -1.107740 58 1 0 1.513146 5.494428 -0.069467 59 1 0 2.246603 2.898904 0.665884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2395062 0.1579658 0.1117104 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8431518342 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.136852 -0.036781 0.007565 Rot= 1.000000 -0.000005 0.000011 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) = -1298.96957022 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 0.12519762D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88296154D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001813 0.000000598 -0.000003594 2 6 0.000002502 0.000002227 0.000003842 3 6 -0.000002000 0.000000004 -0.000003868 4 6 -0.000004514 0.000000935 0.000003067 5 6 0.000001011 -0.000001576 -0.000002726 6 6 -0.000002638 0.000001417 0.000003038 7 1 0.000004848 0.000000390 -0.000001788 8 1 0.000007968 0.000001394 -0.000002311 9 1 -0.000004323 0.000002578 -0.000004835 10 1 0.000000530 -0.000000921 0.000000354 11 1 -0.000006403 -0.000002127 0.000000819 12 1 0.000005453 0.000000382 -0.000001324 13 6 0.000002361 0.000002939 0.000001188 14 1 0.000000753 -0.000003097 0.000001048 15 1 -0.000000144 -0.000000099 0.000000898 16 1 0.000003126 0.000001843 -0.000000257 17 6 -0.000000301 0.000001540 0.000001206 18 1 -0.000000667 0.000000309 0.000000183 19 1 -0.000000484 -0.000003642 0.000001731 20 1 -0.000003166 0.000000360 -0.000001846 21 6 -0.000002759 -0.000002849 0.000001360 22 1 0.000001164 0.000006587 -0.000002895 23 1 -0.000001388 -0.000001639 0.000004196 24 1 -0.000006861 -0.000002065 -0.000005274 25 6 0.000000316 0.000000112 -0.000002764 26 1 -0.000001445 -0.000001482 0.000002476 27 1 -0.000002466 0.000002744 -0.000001136 28 6 -0.000000358 0.000000076 0.000000261 29 1 0.000001050 -0.000000902 0.000000355 30 1 -0.000000317 0.000000353 0.000000124 31 6 0.000000806 -0.000000096 0.000000458 32 1 0.000001028 0.000001835 -0.000000861 33 6 -0.000000548 0.000001040 -0.000001315 34 6 0.000001780 -0.000000439 -0.000000521 35 1 -0.000002886 -0.000000323 -0.000000769 36 1 0.000000414 0.000001619 -0.000002550 37 1 0.000000474 0.000000822 0.000000852 38 6 0.000000016 -0.000000538 -0.000000297 39 1 -0.000000388 -0.000000875 0.000000384 40 1 0.000000023 -0.000000241 0.000001112 41 6 0.000000470 -0.000000488 -0.000000139 42 1 0.000000262 0.000000228 0.000000392 43 1 -0.000000306 0.000000246 0.000000031 44 6 0.000000163 -0.000000560 0.000001197 45 6 0.000000143 -0.000000886 -0.000000192 46 1 -0.000000267 0.000000464 0.000001012 47 6 0.000000808 0.000000008 0.000000897 48 1 0.000000073 -0.000000312 0.000000453 49 1 -0.000000012 -0.000000032 0.000000159 50 1 0.000000247 -0.000000561 0.000000516 51 6 -0.000000638 -0.000000355 0.000000875 52 1 0.000000004 0.000000238 0.000001046 53 1 0.000000149 0.000000124 0.000000694 54 17 -0.000000779 -0.000001640 0.000001086 55 7 0.000009069 0.000001348 0.000007879 56 1 0.000001039 -0.000002343 0.000002200 57 1 -0.000007895 0.000000554 -0.000002319 58 1 0.000001778 -0.000000681 -0.000005324 59 1 0.000002309 -0.000004544 0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009069 RMS 0.000002336 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 = 0.19072 NET REACTION COORDINATE UP TO THIS POINT = 0.19072 # 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 2.219502 1.103827 -0.474929 2 6 0 1.988945 -0.528412 -0.181511 3 6 0 2.953647 -0.794308 0.856374 4 6 0 2.699835 -0.225987 2.179304 5 6 0 2.934208 1.319919 1.969810 6 6 0 2.045209 1.836274 0.857856 7 1 0 0.991726 -0.511719 0.267439 8 1 0 1.660658 -0.363571 2.486542 9 1 0 3.377881 -0.607824 2.944134 10 1 0 2.706524 1.796586 2.926422 11 1 0 3.992779 1.505495 1.767069 12 1 0 0.995710 1.771700 1.168836 13 6 0 1.107220 1.521397 -1.435756 14 1 0 1.189845 2.601631 -1.588252 15 1 0 1.192377 1.045037 -2.413906 16 1 0 0.114132 1.318100 -1.028004 17 6 0 3.582343 1.377092 -1.105994 18 1 0 3.733420 0.800819 -2.022146 19 1 0 3.628916 2.435859 -1.373254 20 1 0 4.422767 1.175874 -0.437356 21 6 0 4.241268 -1.456218 0.605404 22 1 0 4.067748 -2.525649 0.815643 23 1 0 4.578990 -1.389318 -0.428540 24 1 0 5.016422 -1.130998 1.302235 25 6 0 2.000671 -1.408088 -1.440405 26 1 0 2.241648 -0.813501 -2.324344 27 1 0 2.781378 -2.169975 -1.375450 28 6 0 0.643957 -2.103355 -1.661787 29 1 0 -0.138630 -1.344652 -1.740573 30 1 0 0.686506 -2.598091 -2.639193 31 6 0 -0.633824 -2.964221 0.334979 32 1 0 -0.813130 -3.800136 1.011183 33 6 0 0.302061 -3.137089 -0.614306 34 6 0 1.053082 -4.437210 -0.725429 35 1 0 2.140032 -4.293486 -0.715089 36 1 0 0.800216 -5.121032 0.086728 37 1 0 0.820148 -4.938001 -1.671844 38 6 0 -1.514806 -1.773084 0.561964 39 1 0 -1.465147 -1.489953 1.621409 40 1 0 -1.176181 -0.901849 -0.006440 41 6 0 -2.991890 -2.024362 0.188035 42 1 0 -3.044265 -2.285783 -0.872886 43 1 0 -3.367211 -2.888132 0.748708 44 6 0 -3.834550 -0.803581 0.471769 45 6 0 -4.045365 0.088620 -0.509175 46 1 0 -3.634086 -0.124312 -1.494415 47 6 0 -4.335221 -0.674058 1.880573 48 1 0 -5.091198 -1.440795 2.083475 49 1 0 -3.525365 -0.839382 2.598941 50 1 0 -4.775516 0.298275 2.100122 51 6 0 -4.763252 1.382694 -0.399089 52 1 0 -5.419996 1.558939 -1.250433 53 1 0 -5.335807 1.490214 0.519006 54 17 0 -3.585502 2.776593 -0.420661 55 7 0 2.457680 5.120606 -0.188465 56 1 0 3.057517 5.595218 0.478545 57 1 0 2.760034 5.423595 -1.108537 58 1 0 1.525226 5.498629 -0.054902 59 1 0 2.253677 2.899620 0.667810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2394725 0.1579723 0.1117275 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8865842752 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000113 0.000095 0.000088 Rot= 1.000000 -0.000374 -0.000231 0.000105 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957094 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 0.12618721D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88339628D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000176 0.000002089 -0.000003485 2 6 0.000004503 0.000004698 0.000003452 3 6 -0.000004489 -0.000000851 -0.000006765 4 6 -0.000005482 0.000002350 0.000004254 5 6 0.000000782 -0.000004832 -0.000005622 6 6 0.000002908 -0.000000235 0.000004119 7 1 0.000005779 0.000000780 -0.000000935 8 1 0.000009693 0.000003166 -0.000001888 9 1 -0.000007702 0.000004830 -0.000007209 10 1 -0.000000482 -0.000001204 -0.000000042 11 1 -0.000010100 -0.000002658 0.000000897 12 1 0.000007264 0.000000955 -0.000000211 13 6 0.000007131 0.000008188 0.000001280 14 1 -0.000000269 -0.000008002 0.000001410 15 1 0.000001334 0.000002054 0.000002557 16 1 0.000003254 0.000001273 -0.000000238 17 6 0.000001867 0.000002507 0.000001293 18 1 0.000000154 0.000000657 0.000000348 19 1 -0.000000225 -0.000007575 0.000001930 20 1 -0.000006018 0.000001049 -0.000003707 21 6 -0.000002959 -0.000009463 0.000002703 22 1 0.000002324 0.000014708 -0.000003904 23 1 -0.000000839 -0.000002616 0.000006272 24 1 -0.000012476 -0.000003902 -0.000008844 25 6 0.000001873 0.000002127 -0.000007113 26 1 -0.000002599 -0.000004810 0.000007628 27 1 -0.000006387 0.000006544 -0.000000362 28 6 -0.000002071 0.000001318 -0.000000083 29 1 0.000002756 -0.000002753 0.000000855 30 1 -0.000000190 -0.000000382 0.000001047 31 6 0.000002998 -0.000000521 -0.000002183 32 1 0.000001087 0.000002575 -0.000002175 33 6 -0.000000383 0.000001985 -0.000000216 34 6 0.000002874 0.000000729 -0.000000920 35 1 -0.000005928 -0.000000223 0.000000116 36 1 0.000001475 0.000003566 -0.000004038 37 1 0.000001101 0.000000341 0.000002403 38 6 0.000001585 -0.000000680 0.000000775 39 1 0.000000196 -0.000000212 -0.000000408 40 1 -0.000000125 -0.000001356 0.000000904 41 6 0.000000271 -0.000000713 0.000001206 42 1 0.000000034 -0.000000134 0.000000178 43 1 0.000000132 0.000000085 -0.000000003 44 6 0.000000154 -0.000000908 0.000001756 45 6 0.000000159 -0.000001247 0.000002378 46 1 -0.000000053 -0.000000303 -0.000000097 47 6 0.000000763 -0.000001134 0.000002313 48 1 0.000000270 0.000000287 -0.000000147 49 1 -0.000000512 0.000000207 -0.000000506 50 1 0.000000098 -0.000000495 -0.000000227 51 6 -0.000000970 -0.000000823 0.000002006 52 1 0.000000804 -0.000000472 0.000000713 53 1 0.000000394 0.000000060 -0.000001159 54 17 -0.000002572 -0.000003317 0.000004247 55 7 -0.000003866 0.000062343 0.000024155 56 1 -0.000046922 -0.000031172 -0.000056269 57 1 -0.000015518 -0.000007104 0.000046848 58 1 0.000074387 -0.000023092 -0.000013025 59 1 -0.000001087 -0.000008282 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074387 RMS 0.000011084 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 = 0.18864 NET REACTION COORDINATE UP TO THIS POINT = 0.37935 # 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 2.221578 1.106215 -0.476249 2 6 0 1.986184 -0.525482 -0.184778 3 6 0 2.948307 -0.795641 0.854511 4 6 0 2.694083 -0.227836 2.177558 5 6 0 2.934217 1.317423 1.969612 6 6 0 2.048204 1.837799 0.857153 7 1 0 0.988344 -0.506264 0.262677 8 1 0 1.653912 -0.362037 2.482919 9 1 0 3.369526 -0.612647 2.943203 10 1 0 2.707154 1.794056 2.926393 11 1 0 3.993665 1.499469 1.768195 12 1 0 0.998156 1.776200 1.166913 13 6 0 1.111192 1.528184 -1.437396 14 1 0 1.196557 2.608494 -1.587821 15 1 0 1.196070 1.053474 -2.416364 16 1 0 0.117230 1.326455 -1.030964 17 6 0 3.585724 1.376095 -1.105929 18 1 0 3.735941 0.799930 -2.022297 19 1 0 3.635593 2.434889 -1.372496 20 1 0 4.424950 1.172014 -0.436642 21 6 0 4.234408 -1.461124 0.605102 22 1 0 4.057023 -2.530475 0.812475 23 1 0 4.574730 -1.393005 -0.427925 24 1 0 5.008991 -1.139831 1.304372 25 6 0 1.997079 -1.404073 -1.444415 26 1 0 2.234687 -0.808144 -2.328333 27 1 0 2.779524 -2.164370 -1.382079 28 6 0 0.641143 -2.101614 -1.663437 29 1 0 -0.142688 -1.344061 -1.741071 30 1 0 0.682843 -2.596412 -2.640849 31 6 0 -0.632033 -2.963757 0.335627 32 1 0 -0.809260 -3.799776 1.012249 33 6 0 0.302450 -3.135652 -0.615245 34 6 0 1.054841 -4.434873 -0.727545 35 1 0 2.141633 -4.289758 -0.719720 36 1 0 0.804617 -5.118753 0.085387 37 1 0 0.820468 -4.936277 -1.673278 38 6 0 -1.514007 -1.773554 0.563710 39 1 0 -1.464109 -1.490964 1.623280 40 1 0 -1.176436 -0.901704 -0.004373 41 6 0 -2.991071 -2.025753 0.190239 42 1 0 -3.043591 -2.287286 -0.870647 43 1 0 -3.365762 -2.889675 0.751094 44 6 0 -3.834243 -0.805333 0.474055 45 6 0 -4.045587 0.086686 -0.506943 46 1 0 -3.634434 -0.126216 -1.492244 47 6 0 -4.334658 -0.675864 1.882950 48 1 0 -5.090130 -1.443015 2.086163 49 1 0 -3.524538 -0.840567 2.601163 50 1 0 -4.775493 0.296242 2.102420 51 6 0 -4.763838 1.380563 -0.396883 52 1 0 -5.420942 1.556420 -1.248029 53 1 0 -5.336090 1.488122 0.521394 54 17 0 -3.586488 2.774778 -0.419207 55 7 0 2.466523 5.122213 -0.186671 56 1 0 3.061394 5.596063 0.484999 57 1 0 2.775945 5.425713 -1.104066 58 1 0 1.533479 5.500573 -0.059949 59 1 0 2.260090 2.900704 0.668454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2394337 0.1579835 0.1117419 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.9325941532 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000108 0.000085 0.000028 Rot= 1.000000 -0.000240 -0.000140 0.000071 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) = -1298.96957188 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 0.12672444D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88383745D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001441 0.000001571 -0.000006237 2 6 0.000003656 0.000006237 0.000005330 3 6 -0.000005927 -0.000000569 -0.000008038 4 6 -0.000009517 0.000001913 0.000005708 5 6 0.000002116 -0.000004508 -0.000006936 6 6 0.000002714 0.000001397 0.000005532 7 1 0.000009303 0.000000851 -0.000002372 8 1 0.000014365 0.000004016 -0.000003597 9 1 -0.000009912 0.000006440 -0.000009270 10 1 -0.000000062 -0.000001026 0.000000159 11 1 -0.000013996 -0.000003703 0.000001740 12 1 0.000010541 0.000001301 -0.000001225 13 6 0.000008141 0.000009760 0.000001776 14 1 -0.000000147 -0.000008337 0.000001798 15 1 0.000001619 0.000001509 0.000001558 16 1 0.000005661 0.000002120 -0.000001123 17 6 0.000001195 0.000003003 0.000002766 18 1 -0.000000320 0.000000061 -0.000000066 19 1 -0.000000284 -0.000009337 0.000002914 20 1 -0.000007084 0.000001328 -0.000003979 21 6 -0.000006605 -0.000009873 0.000003026 22 1 0.000002340 0.000016346 -0.000005067 23 1 -0.000002060 -0.000003380 0.000008832 24 1 -0.000015023 -0.000004230 -0.000009840 25 6 0.000000032 0.000002038 -0.000008327 26 1 -0.000002949 -0.000004882 0.000007557 27 1 -0.000006280 0.000006618 -0.000000757 28 6 -0.000001315 0.000001353 0.000000482 29 1 0.000002565 -0.000002833 0.000001053 30 1 0.000000125 -0.000000349 0.000000625 31 6 0.000002403 -0.000000385 -0.000000048 32 1 0.000001120 0.000002996 -0.000002460 33 6 0.000001037 0.000002643 -0.000001130 34 6 0.000004250 0.000000437 -0.000000449 35 1 -0.000006220 -0.000000676 -0.000000327 36 1 0.000001717 0.000004276 -0.000004553 37 1 0.000001467 0.000000591 0.000002497 38 6 0.000001047 -0.000000841 0.000000936 39 1 0.000000046 -0.000000060 0.000000228 40 1 -0.000000117 -0.000001255 0.000000692 41 6 0.000000868 -0.000001253 0.000001868 42 1 0.000000140 -0.000000113 0.000000210 43 1 0.000000224 0.000000254 -0.000000019 44 6 0.000000346 -0.000001629 0.000001991 45 6 0.000000090 -0.000001797 0.000002422 46 1 0.000000011 -0.000000215 -0.000000066 47 6 0.000000481 -0.000001785 0.000002693 48 1 0.000000338 0.000000265 0.000000015 49 1 -0.000000554 0.000000067 -0.000000416 50 1 0.000000132 -0.000000701 -0.000000090 51 6 -0.000000313 -0.000002020 0.000002044 52 1 0.000000079 -0.000000327 0.000000006 53 1 -0.000000231 -0.000000098 0.000000055 54 17 -0.000002711 -0.000004791 0.000004726 55 7 0.000022421 -0.000081928 -0.000018450 56 1 0.000063901 0.000040375 0.000075044 57 1 0.000024716 0.000011695 -0.000072170 58 1 -0.000099941 0.000032057 0.000017907 59 1 -0.000001083 -0.000010619 0.000002818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099941 RMS 0.000014941 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 = 0.16989 NET REACTION COORDINATE UP TO THIS POINT = 0.54924 # 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 2.223823 1.108839 -0.477810 2 6 0 1.983102 -0.522172 -0.188162 3 6 0 2.942109 -0.796752 0.852961 4 6 0 2.687097 -0.229197 2.175937 5 6 0 2.933576 1.315272 1.969396 6 6 0 2.051116 1.839767 0.856064 7 1 0 0.984487 -0.500088 0.257401 8 1 0 1.645787 -0.359613 2.479010 9 1 0 3.359476 -0.617072 2.942724 10 1 0 2.706966 1.792087 2.926199 11 1 0 3.994011 1.493393 1.769633 12 1 0 1.000409 1.781482 1.164246 13 6 0 1.115759 1.535410 -1.439649 14 1 0 1.204015 2.615797 -1.587812 15 1 0 1.200690 1.062460 -2.419454 16 1 0 0.120753 1.335312 -1.034939 17 6 0 3.589525 1.374890 -1.105710 18 1 0 3.739020 0.798642 -2.022152 19 1 0 3.643058 2.433641 -1.371741 20 1 0 4.427269 1.167829 -0.435472 21 6 0 4.226585 -1.466209 0.605735 22 1 0 4.044878 -2.535414 0.810042 23 1 0 4.570063 -1.396931 -0.426185 24 1 0 5.000312 -1.149141 1.307848 25 6 0 1.993410 -1.399864 -1.448401 26 1 0 2.227354 -0.802631 -2.332379 27 1 0 2.777864 -2.158270 -1.388654 28 6 0 0.638478 -2.100149 -1.664900 29 1 0 -0.146795 -1.343985 -1.741639 30 1 0 0.679508 -2.595287 -2.642167 31 6 0 -0.629918 -2.963237 0.336682 32 1 0 -0.804921 -3.799198 1.013951 33 6 0 0.303206 -3.134257 -0.615714 34 6 0 1.057213 -4.432462 -0.728829 35 1 0 2.143808 -4.285732 -0.723663 36 1 0 0.809836 -5.116184 0.085111 37 1 0 0.821433 -4.934835 -1.673694 38 6 0 -1.513082 -1.774050 0.565522 39 1 0 -1.463123 -1.491805 1.625171 40 1 0 -1.176607 -0.901643 -0.002349 41 6 0 -2.990052 -2.027394 0.192361 42 1 0 -3.042567 -2.289119 -0.868479 43 1 0 -3.364067 -2.891473 0.753415 44 6 0 -3.833904 -0.807410 0.476097 45 6 0 -4.045642 0.084433 -0.504976 46 1 0 -3.634395 -0.128383 -1.490257 47 6 0 -4.334358 -0.678064 1.884985 48 1 0 -5.089305 -1.445693 2.088341 49 1 0 -3.524105 -0.842099 2.603203 50 1 0 -4.775854 0.293774 2.104310 51 6 0 -4.764376 1.378060 -0.395058 52 1 0 -5.421671 1.553504 -1.246142 53 1 0 -5.336534 1.485581 0.523282 54 17 0 -3.587526 2.772676 -0.417834 55 7 0 2.476342 5.124031 -0.185437 56 1 0 3.080923 5.595002 0.480009 57 1 0 2.776580 5.426915 -1.106290 58 1 0 1.546036 5.506090 -0.047755 59 1 0 2.266748 2.902129 0.668640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393867 0.1580032 0.1117590 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.9877697306 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000123 0.000089 0.000020 Rot= 1.000000 -0.000187 -0.000111 0.000060 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) = -1298.96957336 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 0.12669833D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88433797D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003116 0.000001945 -0.000006681 2 6 0.000000230 0.000007573 0.000004001 3 6 -0.000007532 -0.000001267 -0.000007025 4 6 -0.000013597 -0.000000107 0.000004947 5 6 0.000002718 -0.000003875 -0.000006513 6 6 0.000002797 0.000001866 0.000005201 7 1 0.000010137 0.000000711 -0.000003269 8 1 0.000014868 0.000003796 -0.000004396 9 1 -0.000009206 0.000006098 -0.000008588 10 1 0.000000450 -0.000000440 0.000000419 11 1 -0.000013788 -0.000003673 0.000002339 12 1 0.000010794 0.000001400 -0.000001982 13 6 0.000008504 0.000011286 0.000000704 14 1 -0.000000398 -0.000006277 0.000001981 15 1 0.000001466 0.000000836 0.000000728 16 1 0.000005964 0.000002532 -0.000001607 17 6 0.000001788 0.000001943 0.000003922 18 1 -0.000000612 -0.000000478 -0.000000542 19 1 -0.000000180 -0.000008345 0.000002936 20 1 -0.000006125 0.000001302 -0.000003295 21 6 -0.000010694 -0.000010140 0.000002576 22 1 0.000002035 0.000014311 -0.000005131 23 1 -0.000002779 -0.000003475 0.000009797 24 1 -0.000014146 -0.000003729 -0.000008730 25 6 -0.000003034 0.000002731 -0.000009139 26 1 -0.000002736 -0.000004033 0.000005538 27 1 -0.000004820 0.000005246 -0.000000936 28 6 -0.000001245 0.000001978 0.000000246 29 1 0.000001669 -0.000002384 0.000001014 30 1 0.000000459 -0.000000168 -0.000000077 31 6 0.000001519 0.000000188 0.000002839 32 1 0.000000839 0.000002639 -0.000002028 33 6 0.000002894 0.000002925 -0.000002212 34 6 0.000005406 0.000001111 -0.000000633 35 1 -0.000005014 -0.000000942 -0.000000688 36 1 0.000001526 0.000004027 -0.000003917 37 1 0.000001555 0.000000731 0.000002042 38 6 0.000000707 -0.000001037 0.000001872 39 1 -0.000000096 -0.000000011 0.000000793 40 1 -0.000000009 -0.000000730 0.000000271 41 6 0.000001397 -0.000001734 0.000002667 42 1 0.000000172 -0.000000007 0.000000186 43 1 0.000000195 0.000000227 0.000000046 44 6 0.000000579 -0.000002712 0.000002508 45 6 0.000000143 -0.000002503 0.000002506 46 1 0.000000013 -0.000000091 -0.000000068 47 6 0.000000259 -0.000002532 0.000003016 48 1 0.000000222 0.000000099 0.000000169 49 1 -0.000000393 -0.000000056 -0.000000201 50 1 0.000000207 -0.000000823 -0.000000034 51 6 -0.000000132 -0.000003326 0.000002060 52 1 -0.000000159 -0.000000210 -0.000000090 53 1 -0.000000364 -0.000000103 0.000000571 54 17 -0.000003430 -0.000007466 0.000005059 55 7 -0.000007985 0.000126620 0.000052599 56 1 -0.000096508 -0.000062113 -0.000113014 57 1 -0.000030356 -0.000012591 0.000089734 58 1 0.000151515 -0.000049357 -0.000027687 59 1 -0.000000804 -0.000007388 0.000003195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151515 RMS 0.000021714 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 = 0.18640 NET REACTION COORDINATE UP TO THIS POINT = 0.73565 # 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 2.226145 1.111368 -0.479360 2 6 0 1.980119 -0.518908 -0.191341 3 6 0 2.935986 -0.797757 0.851671 4 6 0 2.680155 -0.230287 2.174492 5 6 0 2.932969 1.313361 1.969167 6 6 0 2.054078 1.841824 0.854887 7 1 0 0.980724 -0.493937 0.252298 8 1 0 1.637711 -0.356879 2.475269 9 1 0 3.349452 -0.621112 2.942480 10 1 0 2.706799 1.790476 2.925929 11 1 0 3.994380 1.487547 1.771053 12 1 0 1.002717 1.786885 1.161487 13 6 0 1.120434 1.542385 -1.441985 14 1 0 1.211705 2.622785 -1.588231 15 1 0 1.205354 1.070902 -2.422490 16 1 0 0.124373 1.344142 -1.038924 17 6 0 3.593404 1.373517 -1.105483 18 1 0 3.742191 0.797091 -2.021937 19 1 0 3.650603 2.432192 -1.371082 20 1 0 4.429651 1.163563 -0.434260 21 6 0 4.218833 -1.471201 0.606725 22 1 0 4.032805 -2.540238 0.808029 23 1 0 4.565499 -1.400856 -0.424073 24 1 0 4.991668 -1.158299 1.311678 25 6 0 1.989905 -1.395863 -1.452073 26 1 0 2.220296 -0.797451 -2.336161 27 1 0 2.776322 -2.152402 -1.394753 28 6 0 0.635975 -2.098857 -1.666096 29 1 0 -0.150717 -1.344068 -1.742037 30 1 0 0.676390 -2.594392 -2.643188 31 6 0 -0.627818 -2.962742 0.337953 32 1 0 -0.800675 -3.798604 1.015895 33 6 0 0.304021 -3.132963 -0.615885 34 6 0 1.059613 -4.430180 -0.729697 35 1 0 2.146014 -4.281873 -0.727134 36 1 0 0.815011 -5.113690 0.085268 37 1 0 0.822474 -4.933562 -1.673683 38 6 0 -1.512165 -1.774540 0.567414 39 1 0 -1.462255 -1.492612 1.627143 40 1 0 -1.176696 -0.901600 -0.000229 41 6 0 -2.989005 -2.028996 0.194405 42 1 0 -3.041410 -2.290899 -0.866396 43 1 0 -3.362421 -2.893228 0.755610 44 6 0 -3.833543 -0.809436 0.477989 45 6 0 -4.045594 0.082228 -0.503182 46 1 0 -3.634190 -0.130515 -1.488416 47 6 0 -4.334146 -0.680208 1.886830 48 1 0 -5.088629 -1.448275 2.090251 49 1 0 -3.523831 -0.843639 2.605118 50 1 0 -4.776266 0.291382 2.105995 51 6 0 -4.764804 1.375610 -0.393468 52 1 0 -5.422319 1.550596 -1.244479 53 1 0 -5.336831 1.483160 0.524952 54 17 0 -3.588443 2.770623 -0.416830 55 7 0 2.485105 5.125899 -0.184637 56 1 0 3.082042 5.596985 0.487041 57 1 0 2.794905 5.429319 -1.101919 58 1 0 1.553510 5.507276 -0.056861 59 1 0 2.273470 2.903622 0.668646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393373 0.1580266 0.1117769 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.0482210789 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000103 0.000081 0.000008 Rot= 1.000000 -0.000138 -0.000074 0.000047 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) = -1298.96957525 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 0.12636125D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88488204D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004107 0.000002999 -0.000009237 2 6 0.000001549 0.000009912 0.000005380 3 6 -0.000010951 -0.000000886 -0.000009734 4 6 -0.000017916 0.000001614 0.000007137 5 6 0.000002897 -0.000005732 -0.000008188 6 6 0.000004353 0.000004048 0.000006434 7 1 0.000012537 0.000000919 -0.000003534 8 1 0.000019427 0.000005049 -0.000005198 9 1 -0.000012281 0.000008280 -0.000011440 10 1 0.000000304 -0.000001095 0.000000535 11 1 -0.000018359 -0.000004854 0.000002530 12 1 0.000014076 0.000001652 -0.000002028 13 6 0.000012408 0.000015967 0.000001008 14 1 -0.000000071 -0.000009351 0.000002169 15 1 0.000001993 0.000000992 0.000000397 16 1 0.000008009 0.000002874 -0.000001701 17 6 0.000003630 0.000002877 0.000004420 18 1 -0.000000496 -0.000000224 -0.000000379 19 1 -0.000000482 -0.000011820 0.000003836 20 1 -0.000008671 0.000001657 -0.000004600 21 6 -0.000013823 -0.000015549 0.000005782 22 1 0.000003249 0.000021332 -0.000006703 23 1 -0.000003102 -0.000004476 0.000012154 24 1 -0.000019735 -0.000005381 -0.000012913 25 6 -0.000003257 0.000004409 -0.000012050 26 1 -0.000003428 -0.000005717 0.000008413 27 1 -0.000007006 0.000007291 -0.000001032 28 6 -0.000002092 0.000002156 0.000000558 29 1 0.000002816 -0.000003292 0.000001287 30 1 0.000000367 -0.000000363 0.000000458 31 6 0.000003669 0.000000145 0.000002640 32 1 0.000001210 0.000003500 -0.000002754 33 6 0.000002999 0.000004153 -0.000001608 34 6 0.000007414 0.000001501 0.000000164 35 1 -0.000007339 -0.000001132 -0.000000590 36 1 0.000002080 0.000005285 -0.000005536 37 1 0.000001916 0.000000876 0.000003076 38 6 0.000001588 -0.000001259 0.000002627 39 1 0.000000029 -0.000000102 0.000000545 40 1 -0.000000042 -0.000001197 0.000000537 41 6 0.000001927 -0.000002375 0.000003379 42 1 0.000000171 -0.000000073 0.000000137 43 1 0.000000188 0.000000122 0.000000148 44 6 0.000000792 -0.000003446 0.000003056 45 6 0.000000384 -0.000003398 0.000003075 46 1 0.000000057 -0.000000188 -0.000000067 47 6 0.000000295 -0.000003429 0.000003536 48 1 0.000000218 0.000000101 0.000000113 49 1 -0.000000413 -0.000000024 -0.000000204 50 1 0.000000144 -0.000000741 -0.000000105 51 6 -0.000000535 -0.000003837 0.000002437 52 1 0.000000387 -0.000000314 0.000000420 53 1 -0.000000039 -0.000000075 -0.000000154 54 17 -0.000004640 -0.000010491 0.000005574 55 7 0.000043703 -0.000121533 -0.000060299 56 1 0.000099167 0.000063332 0.000117211 57 1 0.000029580 0.000009929 -0.000082949 58 1 -0.000153674 0.000052722 0.000028154 59 1 -0.000001287 -0.000013340 0.000003675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153674 RMS 0.000022457 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 = 0.17816 NET REACTION COORDINATE UP TO THIS POINT = 0.91381 # 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 2.228544 1.114064 -0.481085 2 6 0 1.976852 -0.515381 -0.194716 3 6 0 2.929238 -0.798673 0.850404 4 6 0 2.672409 -0.231179 2.172996 5 6 0 2.931880 1.311545 1.968913 6 6 0 2.056923 1.844074 0.853493 7 1 0 0.976604 -0.487283 0.246772 8 1 0 1.628779 -0.353730 2.471263 9 1 0 3.338360 -0.625038 2.942326 10 1 0 2.706031 1.789025 2.925574 11 1 0 3.994313 1.481577 1.772668 12 1 0 1.004856 1.792630 1.158273 13 6 0 1.125511 1.549759 -1.444721 14 1 0 1.219873 2.630187 -1.588751 15 1 0 1.210698 1.079953 -2.426000 16 1 0 0.128281 1.353336 -1.043637 17 6 0 3.597524 1.372024 -1.105139 18 1 0 3.745706 0.795305 -2.021517 19 1 0 3.658629 2.430562 -1.370406 20 1 0 4.432067 1.159090 -0.432729 21 6 0 4.210356 -1.476365 0.608065 22 1 0 4.019793 -2.545138 0.806384 23 1 0 4.560485 -1.405110 -0.421510 24 1 0 4.982143 -1.167717 1.315993 25 6 0 1.986212 -1.391653 -1.455890 26 1 0 2.212791 -0.792048 -2.340114 27 1 0 2.774775 -2.146111 -1.401057 28 6 0 0.633443 -2.097684 -1.667279 29 1 0 -0.154812 -1.344445 -1.742533 30 1 0 0.673323 -2.593782 -2.644107 31 6 0 -0.625472 -2.962190 0.339452 32 1 0 -0.796034 -3.797858 1.018209 33 6 0 0.305033 -3.131654 -0.615862 34 6 0 1.062371 -4.427798 -0.730210 35 1 0 2.148541 -4.277767 -0.730353 36 1 0 0.820695 -5.110986 0.085899 37 1 0 0.823882 -4.932385 -1.673209 38 6 0 -1.511121 -1.775039 0.569397 39 1 0 -1.461309 -1.493318 1.629175 40 1 0 -1.176730 -0.901595 0.001901 41 6 0 -2.987805 -2.030757 0.196530 42 1 0 -3.040059 -2.292935 -0.864211 43 1 0 -3.360570 -2.895122 0.757954 44 6 0 -3.833118 -0.811652 0.479841 45 6 0 -4.045438 0.079785 -0.501479 46 1 0 -3.633775 -0.132900 -1.486620 47 6 0 -4.333992 -0.682503 1.888589 48 1 0 -5.087981 -1.451041 2.092054 49 1 0 -3.523662 -0.845242 2.607019 50 1 0 -4.776809 0.288825 2.107504 51 6 0 -4.765192 1.372897 -0.392077 52 1 0 -5.422781 1.547404 -1.243128 53 1 0 -5.337258 1.480438 0.526318 54 17 0 -3.589374 2.768347 -0.415796 55 7 0 2.494749 5.127913 -0.183859 56 1 0 3.096866 5.596316 0.485531 57 1 0 2.801205 5.430912 -1.102553 58 1 0 1.564890 5.512622 -0.051094 59 1 0 2.280194 2.905252 0.668448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2392846 0.1580571 0.1117982 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.1208289015 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000122 0.000089 0.000011 Rot= 1.000000 -0.000125 -0.000068 0.000047 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) = -1298.96957798 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 0.12599466D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88545266D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005230 0.000003565 -0.000009226 2 6 -0.000002449 0.000010756 0.000002327 3 6 -0.000013207 -0.000001604 -0.000008387 4 6 -0.000020270 -0.000000757 0.000004177 5 6 0.000001989 -0.000004498 -0.000007179 6 6 0.000004661 0.000003437 0.000004437 7 1 0.000011363 0.000001021 -0.000004104 8 1 0.000015259 0.000004145 -0.000005080 9 1 -0.000010251 0.000006266 -0.000008972 10 1 0.000000509 -0.000000387 0.000000314 11 1 -0.000014768 -0.000004268 0.000002700 12 1 0.000011420 0.000001810 -0.000002451 13 6 0.000012816 0.000016861 -0.000001242 14 1 -0.000000159 -0.000006653 0.000002318 15 1 0.000002027 0.000001090 0.000000750 16 1 0.000007219 0.000003378 -0.000002207 17 6 0.000004366 0.000000653 0.000004899 18 1 -0.000000684 -0.000000697 -0.000000516 19 1 0.000000215 -0.000009134 0.000003386 20 1 -0.000006600 0.000001272 -0.000003410 21 6 -0.000019471 -0.000012473 0.000003403 22 1 0.000000795 0.000012669 -0.000005166 23 1 -0.000003277 -0.000003613 0.000009914 24 1 -0.000013702 -0.000003661 -0.000007137 25 6 -0.000006105 0.000005445 -0.000012141 26 1 -0.000003368 -0.000004186 0.000005866 27 1 -0.000005318 0.000005896 -0.000001359 28 6 -0.000002594 0.000002410 0.000000071 29 1 0.000001811 -0.000002940 0.000001133 30 1 0.000000501 -0.000000015 0.000000140 31 6 0.000003371 0.000000590 0.000004818 32 1 0.000001177 0.000003166 -0.000002236 33 6 0.000004126 0.000004093 -0.000001924 34 6 0.000007812 0.000002666 -0.000000076 35 1 -0.000004974 -0.000000900 -0.000000997 36 1 0.000001869 0.000004492 -0.000004087 37 1 0.000001785 0.000000975 0.000002422 38 6 0.000001516 -0.000001486 0.000003529 39 1 -0.000000081 -0.000000077 0.000000820 40 1 0.000000073 -0.000000793 0.000000330 41 6 0.000002540 -0.000003069 0.000004200 42 1 0.000000299 -0.000000068 0.000000377 43 1 0.000000257 0.000000143 0.000000187 44 6 0.000001035 -0.000004386 0.000003539 45 6 0.000000498 -0.000004443 0.000003349 46 1 0.000000009 -0.000000181 0.000000116 47 6 0.000000316 -0.000004208 0.000003935 48 1 0.000000271 -0.000000017 0.000000262 49 1 -0.000000520 -0.000000108 -0.000000244 50 1 0.000000204 -0.000000972 -0.000000016 51 6 -0.000000270 -0.000005457 0.000002428 52 1 -0.000000037 -0.000000356 0.000000092 53 1 -0.000000290 -0.000000271 0.000000475 54 17 -0.000004989 -0.000012870 0.000005801 55 7 0.000002949 0.000083599 0.000058706 56 1 -0.000063388 -0.000040784 -0.000075309 57 1 -0.000013725 -0.000002189 0.000035751 58 1 0.000100514 -0.000035774 -0.000017078 59 1 -0.000000301 -0.000007101 0.000003571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100514 RMS 0.000015031 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 = 0.18992 NET REACTION COORDINATE UP TO THIS POINT = 1.10373 # 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 2.231093 1.116794 -0.482777 2 6 0 1.973542 -0.511758 -0.198076 3 6 0 2.922310 -0.799641 0.849233 4 6 0 2.664455 -0.232094 2.171566 5 6 0 2.930928 1.309645 1.968706 6 6 0 2.060046 1.846409 0.852127 7 1 0 0.972420 -0.480431 0.241185 8 1 0 1.619592 -0.350371 2.467218 9 1 0 3.326905 -0.629098 2.942305 10 1 0 2.705489 1.787557 2.925254 11 1 0 3.994414 1.475296 1.774350 12 1 0 1.007260 1.798690 1.155071 13 6 0 1.130783 1.557287 -1.447407 14 1 0 1.228381 2.637712 -1.589291 15 1 0 1.216152 1.089101 -2.429435 16 1 0 0.132367 1.362846 -1.048275 17 6 0 3.601806 1.370393 -1.104778 18 1 0 3.749270 0.793411 -2.021117 19 1 0 3.666979 2.428800 -1.369629 20 1 0 4.434619 1.154324 -0.431207 21 6 0 4.201616 -1.481743 0.609594 22 1 0 4.006285 -2.550271 0.804613 23 1 0 4.555395 -1.409411 -0.418681 24 1 0 4.972282 -1.177644 1.320705 25 6 0 1.982472 -1.387367 -1.459682 26 1 0 2.205129 -0.786561 -2.344055 27 1 0 2.773249 -2.139666 -1.407387 28 6 0 0.630920 -2.096541 -1.668374 29 1 0 -0.158950 -1.344912 -1.742975 30 1 0 0.670295 -2.593249 -2.644913 31 6 0 -0.623057 -2.961612 0.341084 32 1 0 -0.791300 -3.797057 1.020692 33 6 0 0.306115 -3.130335 -0.615704 34 6 0 1.065229 -4.425390 -0.730551 35 1 0 2.151163 -4.273605 -0.733495 36 1 0 0.826555 -5.108207 0.086759 37 1 0 0.825343 -4.931248 -1.672513 38 6 0 -1.510041 -1.775523 0.571454 39 1 0 -1.460393 -1.494007 1.631286 40 1 0 -1.176700 -0.901573 0.004127 41 6 0 -2.986544 -2.032508 0.198639 42 1 0 -3.038580 -2.294954 -0.862048 43 1 0 -3.358693 -2.897005 0.760254 44 6 0 -3.832646 -0.813858 0.481630 45 6 0 -4.045200 0.077343 -0.499855 46 1 0 -3.633247 -0.135290 -1.484889 47 6 0 -4.333845 -0.684776 1.890264 48 1 0 -5.087370 -1.453765 2.093741 49 1 0 -3.523536 -0.846846 2.608870 50 1 0 -4.777344 0.286300 2.108914 51 6 0 -4.765499 1.370186 -0.390800 52 1 0 -5.423161 1.544200 -1.241898 53 1 0 -5.337604 1.477745 0.527570 54 17 0 -3.590221 2.766076 -0.414908 55 7 0 2.503812 5.129927 -0.183354 56 1 0 3.106363 5.598011 0.485616 57 1 0 2.809866 5.432891 -1.102154 58 1 0 1.574315 5.514911 -0.050109 59 1 0 2.287469 2.906918 0.668317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2392321 0.1580922 0.1118219 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.2041654508 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000103 0.000085 0.000003 Rot= 1.000000 -0.000108 -0.000055 0.000042 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) = -1298.96958136 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 0.12550998D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88610426D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006092 0.000004892 -0.000010273 2 6 -0.000001122 0.000012930 0.000003758 3 6 -0.000016441 -0.000001294 -0.000010034 4 6 -0.000025247 0.000001105 0.000006668 5 6 0.000002094 -0.000006578 -0.000008538 6 6 0.000006421 0.000006071 0.000005844 7 1 0.000012919 0.000001443 -0.000004502 8 1 0.000020410 0.000005461 -0.000006235 9 1 -0.000014088 0.000008578 -0.000012295 10 1 0.000000531 -0.000001442 0.000000292 11 1 -0.000019733 -0.000005646 0.000002992 12 1 0.000015691 0.000002226 -0.000002741 13 6 0.000016369 0.000020827 -0.000001275 14 1 0.000000741 -0.000008139 0.000002241 15 1 0.000002545 0.000001817 0.000000075 16 1 0.000008646 0.000003934 -0.000002309 17 6 0.000006938 0.000001761 0.000005102 18 1 -0.000000207 -0.000000192 -0.000000049 19 1 0.000000306 -0.000012756 0.000004085 20 1 -0.000008825 0.000001366 -0.000004712 21 6 -0.000020261 -0.000020163 0.000007736 22 1 0.000002675 0.000022934 -0.000007341 23 1 -0.000004322 -0.000005392 0.000014546 24 1 -0.000022759 -0.000006767 -0.000014312 25 6 -0.000006358 0.000007103 -0.000014603 26 1 -0.000004257 -0.000005303 0.000007873 27 1 -0.000007295 0.000008065 -0.000001696 28 6 -0.000003274 0.000002808 0.000000070 29 1 0.000002376 -0.000003607 0.000001301 30 1 0.000000279 -0.000000058 0.000000429 31 6 0.000004909 0.000000786 0.000005401 32 1 0.000001625 0.000003665 -0.000002410 33 6 0.000004857 0.000005032 -0.000001528 34 6 0.000009951 0.000003010 0.000000655 35 1 -0.000006798 -0.000000935 -0.000001119 36 1 0.000002615 0.000005741 -0.000005462 37 1 0.000002288 0.000001287 0.000003497 38 6 0.000002294 -0.000001728 0.000004496 39 1 0.000000044 -0.000000208 0.000000780 40 1 0.000000104 -0.000001007 0.000000598 41 6 0.000003158 -0.000003706 0.000004924 42 1 0.000000385 -0.000000203 0.000000511 43 1 0.000000349 -0.000000072 0.000000407 44 6 0.000001318 -0.000005219 0.000004031 45 6 0.000000786 -0.000005469 0.000003800 46 1 0.000000062 -0.000000366 0.000000243 47 6 0.000000385 -0.000005095 0.000004322 48 1 0.000000253 -0.000000234 0.000000336 49 1 -0.000000500 -0.000000195 -0.000000106 50 1 0.000000137 -0.000001063 0.000000023 51 6 -0.000000438 -0.000006294 0.000002630 52 1 0.000000226 -0.000000622 0.000000424 53 1 -0.000000156 -0.000000443 0.000000163 54 17 -0.000005845 -0.000015693 0.000006036 55 7 0.000032538 -0.000020490 -0.000034299 56 1 0.000026765 0.000013601 0.000025591 57 1 0.000001149 -0.000002506 0.000004754 58 1 -0.000032455 0.000016099 0.000005209 59 1 -0.000000853 -0.000013657 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034299 RMS 0.000009041 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 = 0.19020 NET REACTION COORDINATE UP TO THIS POINT = 1.29393 # 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 2.233559 1.119487 -0.484453 2 6 0 1.970194 -0.508152 -0.201396 3 6 0 2.915324 -0.800519 0.848087 4 6 0 2.656433 -0.232863 2.170146 5 6 0 2.929691 1.307860 1.968530 6 6 0 2.062902 1.848694 0.850753 7 1 0 0.968216 -0.473589 0.235626 8 1 0 1.610406 -0.346989 2.463220 9 1 0 3.315421 -0.632905 2.942263 10 1 0 2.704552 1.786180 2.924950 11 1 0 3.994181 1.469255 1.776110 12 1 0 1.009418 1.804544 1.151799 13 6 0 1.136092 1.564745 -1.450181 14 1 0 1.236860 2.645175 -1.589768 15 1 0 1.221841 1.098284 -2.432990 16 1 0 0.136462 1.372174 -1.053158 17 6 0 3.606027 1.368747 -1.104288 18 1 0 3.752890 0.791437 -2.020526 19 1 0 3.675217 2.426976 -1.368821 20 1 0 4.437046 1.149647 -0.429474 21 6 0 4.192818 -1.486978 0.611172 22 1 0 3.992912 -2.555149 0.803300 23 1 0 4.550137 -1.413915 -0.415828 24 1 0 4.962349 -1.187094 1.325238 25 6 0 1.978732 -1.383132 -1.463398 26 1 0 2.197436 -0.781151 -2.347921 27 1 0 2.771739 -2.133223 -1.413614 28 6 0 0.628448 -2.095519 -1.669384 29 1 0 -0.163065 -1.345549 -1.743402 30 1 0 0.667369 -2.592906 -2.645596 31 6 0 -0.620576 -2.961029 0.342840 32 1 0 -0.786486 -3.796201 1.023353 33 6 0 0.307269 -3.129065 -0.615402 34 6 0 1.068186 -4.423016 -0.730655 35 1 0 2.153866 -4.269453 -0.736395 36 1 0 0.832524 -5.105405 0.087890 37 1 0 0.826938 -4.930219 -1.671542 38 6 0 -1.508912 -1.776001 0.573551 39 1 0 -1.459482 -1.494657 1.633428 40 1 0 -1.176592 -0.901564 0.006383 41 6 0 -2.985213 -2.034261 0.200715 42 1 0 -3.036978 -2.296995 -0.859915 43 1 0 -3.356771 -2.898884 0.762518 44 6 0 -3.832126 -0.816067 0.483325 45 6 0 -4.044868 0.074887 -0.498345 46 1 0 -3.632566 -0.137701 -1.483245 47 6 0 -4.333731 -0.687042 1.891817 48 1 0 -5.086784 -1.456497 2.095277 49 1 0 -3.523479 -0.848412 2.610646 50 1 0 -4.777945 0.283775 2.110162 51 6 0 -4.765740 1.367452 -0.389694 52 1 0 -5.423428 1.540944 -1.240879 53 1 0 -5.337944 1.475023 0.528612 54 17 0 -3.591031 2.763799 -0.414138 55 7 0 2.512881 5.131909 -0.182992 56 1 0 3.119104 5.597558 0.484518 57 1 0 2.816968 5.434695 -1.102500 58 1 0 1.584937 5.519737 -0.046438 59 1 0 2.294247 2.908534 0.668142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2391811 0.1581310 0.1118473 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.2976583838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000114 0.000086 0.000008 Rot= 1.000000 -0.000093 -0.000044 0.000041 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) = -1298.96958548 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 0.12496102D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88674073D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007193 0.000005941 -0.000011189 2 6 -0.000005618 0.000013894 -0.000000809 3 6 -0.000019715 -0.000002210 -0.000009724 4 6 -0.000026461 -0.000001449 0.000002515 5 6 0.000000379 -0.000005604 -0.000006995 6 6 0.000007015 0.000004760 0.000002968 7 1 0.000010731 0.000001781 -0.000004687 8 1 0.000012682 0.000004313 -0.000005215 9 1 -0.000010985 0.000005351 -0.000008287 10 1 0.000000324 -0.000000390 0.000000146 11 1 -0.000013718 -0.000004786 0.000002751 12 1 0.000010524 0.000002471 -0.000002689 13 6 0.000017712 0.000023458 -0.000003704 14 1 0.000000632 -0.000006752 0.000002430 15 1 0.000002821 0.000002066 0.000001079 16 1 0.000007997 0.000004498 -0.000002800 17 6 0.000007925 -0.000001145 0.000005559 18 1 -0.000000349 -0.000000883 -0.000000327 19 1 0.000001140 -0.000009174 0.000003507 20 1 -0.000006434 0.000000784 -0.000003268 21 6 -0.000029663 -0.000014151 0.000003581 22 1 -0.000001984 0.000007725 -0.000004321 23 1 -0.000003398 -0.000003357 0.000007834 24 1 -0.000010875 -0.000003497 -0.000002882 25 6 -0.000008919 0.000008947 -0.000015643 26 1 -0.000004401 -0.000004299 0.000006506 27 1 -0.000006329 0.000007258 -0.000002065 28 6 -0.000004415 0.000002880 -0.000000263 29 1 0.000001811 -0.000003449 0.000001189 30 1 0.000000280 0.000000094 0.000000415 31 6 0.000005864 0.000000994 0.000006817 32 1 0.000001790 0.000003650 -0.000002188 33 6 0.000005486 0.000005287 -0.000001086 34 6 0.000011068 0.000004242 0.000000791 35 1 -0.000005655 -0.000000671 -0.000001334 36 1 0.000002685 0.000005394 -0.000004657 37 1 0.000002180 0.000001276 0.000003220 38 6 0.000002749 -0.000001973 0.000005698 39 1 0.000000041 -0.000000224 0.000000851 40 1 0.000000165 -0.000000802 0.000000549 41 6 0.000003887 -0.000004471 0.000005855 42 1 0.000000480 -0.000000247 0.000000652 43 1 0.000000412 -0.000000141 0.000000486 44 6 0.000001671 -0.000006285 0.000004680 45 6 0.000001075 -0.000006585 0.000004210 46 1 0.000000069 -0.000000418 0.000000355 47 6 0.000000405 -0.000006056 0.000004886 48 1 0.000000348 -0.000000270 0.000000380 49 1 -0.000000623 -0.000000240 -0.000000143 50 1 0.000000195 -0.000001306 0.000000025 51 6 -0.000000405 -0.000007829 0.000002712 52 1 0.000000221 -0.000000735 0.000000437 53 1 -0.000000168 -0.000000553 0.000000274 54 17 -0.000006587 -0.000018744 0.000006250 55 7 0.000016443 0.000044592 0.000042784 56 1 -0.000032099 -0.000020824 -0.000036032 57 1 -0.000000546 0.000002208 0.000001614 58 1 0.000052060 -0.000018570 -0.000007008 59 1 0.000000890 -0.000005779 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052060 RMS 0.000009869 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 = 0.19039 NET REACTION COORDINATE UP TO THIS POINT = 1.48432 # 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 2.236099 1.122187 -0.486114 2 6 0 1.966829 -0.504479 -0.204694 3 6 0 2.908212 -0.801429 0.847038 4 6 0 2.648237 -0.233633 2.168788 5 6 0 2.928554 1.306029 1.968364 6 6 0 2.065944 1.851045 0.849384 7 1 0 0.963981 -0.466633 0.230029 8 1 0 1.600993 -0.343404 2.459178 9 1 0 3.303617 -0.636790 2.942361 10 1 0 2.703800 1.784825 2.924643 11 1 0 3.994072 1.462982 1.777876 12 1 0 1.011755 1.810648 1.148536 13 6 0 1.141486 1.572258 -1.452908 14 1 0 1.245505 2.652662 -1.590284 15 1 0 1.227545 1.107452 -2.436464 16 1 0 0.140645 1.381676 -1.057949 17 6 0 3.610310 1.367004 -1.103821 18 1 0 3.756482 0.789389 -2.019989 19 1 0 3.683620 2.425059 -1.367975 20 1 0 4.439529 1.144777 -0.427799 21 6 0 4.183819 -1.492391 0.612923 22 1 0 3.978980 -2.560295 0.801500 23 1 0 4.544963 -1.418168 -0.412693 24 1 0 4.952107 -1.197270 1.330338 25 6 0 1.975002 -1.378864 -1.467071 26 1 0 2.189680 -0.775715 -2.351752 27 1 0 2.770295 -2.126677 -1.419813 28 6 0 0.626040 -2.094558 -1.670330 29 1 0 -0.167152 -1.346298 -1.743828 30 1 0 0.664563 -2.592677 -2.646184 31 6 0 -0.618035 -2.960420 0.344677 32 1 0 -0.781615 -3.795287 1.026126 33 6 0 0.308498 -3.127807 -0.614997 34 6 0 1.071220 -4.420655 -0.730605 35 1 0 2.156638 -4.265308 -0.739235 36 1 0 0.838629 -5.102551 0.089238 37 1 0 0.828551 -4.929275 -1.670359 38 6 0 -1.507734 -1.776451 0.575661 39 1 0 -1.458560 -1.495250 1.635579 40 1 0 -1.176413 -0.901545 0.008642 41 6 0 -2.983823 -2.035987 0.202761 42 1 0 -3.035285 -2.299016 -0.857812 43 1 0 -3.354810 -2.900728 0.764747 44 6 0 -3.831553 -0.818244 0.484957 45 6 0 -4.044459 0.072454 -0.496912 46 1 0 -3.631784 -0.140095 -1.481666 47 6 0 -4.333602 -0.689265 1.893291 48 1 0 -5.086203 -1.459170 2.096713 49 1 0 -3.523431 -0.849952 2.612366 50 1 0 -4.778517 0.281301 2.111318 51 6 0 -4.765915 1.364736 -0.388692 52 1 0 -5.423611 1.537698 -1.239980 53 1 0 -5.338236 1.472327 0.529538 54 17 0 -3.591784 2.761555 -0.413458 55 7 0 2.521506 5.133878 -0.182785 56 1 0 3.127860 5.598928 0.484840 57 1 0 2.825966 5.436627 -1.102173 58 1 0 1.593916 5.522276 -0.046342 59 1 0 2.301426 2.910181 0.667987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2391299 0.1581740 0.1118746 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.3977923899 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000099 0.000081 0.000000 Rot= 1.000000 -0.000080 -0.000034 0.000038 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) = -1298.96959040 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 0.12433910D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88744504D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008635 0.000007325 -0.000011826 2 6 -0.000004327 0.000016586 0.000000870 3 6 -0.000023150 -0.000002513 -0.000009718 4 6 -0.000034872 0.000000596 0.000006060 5 6 0.000000889 -0.000008425 -0.000008224 6 6 0.000009215 0.000008505 0.000004558 7 1 0.000012580 0.000001867 -0.000005079 8 1 0.000021076 0.000005648 -0.000006943 9 1 -0.000015646 0.000008835 -0.000013013 10 1 0.000000567 -0.000001694 0.000000171 11 1 -0.000020419 -0.000006155 0.000003241 12 1 0.000016236 0.000002607 -0.000003145 13 6 0.000021831 0.000027998 -0.000004141 14 1 0.000001586 -0.000007009 0.000002204 15 1 0.000002997 0.000002499 -0.000000389 16 1 0.000009128 0.000004757 -0.000002803 17 6 0.000011271 -0.000000208 0.000005800 18 1 0.000000071 -0.000000305 0.000000130 19 1 0.000001043 -0.000012926 0.000004194 20 1 -0.000008445 0.000000993 -0.000004417 21 6 -0.000025634 -0.000030945 0.000013553 22 1 0.000004433 0.000032141 -0.000009196 23 1 -0.000005925 -0.000007188 0.000019636 24 1 -0.000031648 -0.000009970 -0.000021428 25 6 -0.000010087 0.000010815 -0.000018358 26 1 -0.000005092 -0.000005160 0.000007817 27 1 -0.000007824 0.000009061 -0.000002319 28 6 -0.000005168 0.000003589 -0.000000623 29 1 0.000002157 -0.000003948 0.000001332 30 1 0.000000191 0.000000119 0.000000505 31 6 0.000007290 0.000001469 0.000008232 32 1 0.000002087 0.000003906 -0.000002152 33 6 0.000006808 0.000006355 -0.000000802 34 6 0.000013608 0.000004632 0.000001563 35 1 -0.000007214 -0.000000833 -0.000001544 36 1 0.000003365 0.000006541 -0.000005959 37 1 0.000002787 0.000001707 0.000004431 38 6 0.000003562 -0.000002161 0.000006837 39 1 0.000000097 -0.000000282 0.000000933 40 1 0.000000231 -0.000000911 0.000000746 41 6 0.000004855 -0.000005342 0.000006824 42 1 0.000000597 -0.000000346 0.000000788 43 1 0.000000521 -0.000000219 0.000000584 44 6 0.000002143 -0.000007287 0.000005245 45 6 0.000001549 -0.000007877 0.000004733 46 1 0.000000130 -0.000000543 0.000000457 47 6 0.000000541 -0.000007150 0.000005272 48 1 0.000000313 -0.000000473 0.000000437 49 1 -0.000000568 -0.000000314 -0.000000025 50 1 0.000000130 -0.000001322 0.000000067 51 6 -0.000000286 -0.000009068 0.000002891 52 1 0.000000271 -0.000000937 0.000000507 53 1 -0.000000142 -0.000000719 0.000000203 54 17 -0.000007316 -0.000022023 0.000006425 55 7 0.000044713 -0.000028865 -0.000037498 56 1 0.000035125 0.000020091 0.000035188 57 1 0.000004467 -0.000001069 -0.000004477 58 1 -0.000044954 0.000019227 0.000007600 59 1 -0.000000385 -0.000013682 0.000004044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044954 RMS 0.000011643 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 = 0.19051 NET REACTION COORDINATE UP TO THIS POINT = 1.67483 # 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 2.238617 1.124848 -0.487741 2 6 0 1.963410 -0.500845 -0.207971 3 6 0 2.901047 -0.802282 0.845956 4 6 0 2.640025 -0.234326 2.167410 5 6 0 2.927179 1.304246 1.968261 6 6 0 2.068792 1.853322 0.848038 7 1 0 0.959715 -0.459672 0.224452 8 1 0 1.591658 -0.339898 2.455193 9 1 0 3.291875 -0.640507 2.942362 10 1 0 2.702688 1.783468 2.924393 11 1 0 3.993675 1.456890 1.779771 12 1 0 1.013917 1.816547 1.145225 13 6 0 1.146992 1.579745 -1.455708 14 1 0 1.254246 2.660132 -1.590725 15 1 0 1.233531 1.116699 -2.440045 16 1 0 0.144902 1.391087 -1.062965 17 6 0 3.614606 1.365208 -1.103196 18 1 0 3.760168 0.787259 -2.019261 19 1 0 3.692034 2.423053 -1.367012 20 1 0 4.441953 1.139884 -0.425898 21 6 0 4.174804 -1.497605 0.614637 22 1 0 3.965604 -2.564985 0.800849 23 1 0 4.539382 -1.423120 -0.409717 24 1 0 4.941921 -1.206289 1.334726 25 6 0 1.971214 -1.374637 -1.470711 26 1 0 2.181835 -0.770332 -2.355541 27 1 0 2.768788 -2.120145 -1.425976 28 6 0 0.623611 -2.093678 -1.671220 29 1 0 -0.171286 -1.347167 -1.744226 30 1 0 0.661757 -2.592568 -2.646694 31 6 0 -0.615451 -2.959812 0.346622 32 1 0 -0.776670 -3.794336 1.029049 33 6 0 0.309751 -3.126582 -0.614494 34 6 0 1.074306 -4.418310 -0.730411 35 1 0 2.159446 -4.261155 -0.741939 36 1 0 0.844808 -5.099679 0.090745 37 1 0 0.830238 -4.928392 -1.669006 38 6 0 -1.506526 -1.776903 0.577834 39 1 0 -1.457664 -1.495848 1.637795 40 1 0 -1.176171 -0.901528 0.010984 41 6 0 -2.982381 -2.037709 0.204784 42 1 0 -3.033478 -2.301032 -0.855734 43 1 0 -3.352830 -2.902569 0.766930 44 6 0 -3.830944 -0.820418 0.486520 45 6 0 -4.043975 0.070018 -0.495562 46 1 0 -3.630883 -0.142496 -1.480151 47 6 0 -4.333498 -0.691480 1.894673 48 1 0 -5.085642 -1.461847 2.098034 49 1 0 -3.523437 -0.851461 2.614032 50 1 0 -4.779143 0.278829 2.112353 51 6 0 -4.766034 1.362010 -0.387815 52 1 0 -5.423712 1.534418 -1.239231 53 1 0 -5.338508 1.469623 0.530318 54 17 0 -3.592503 2.759314 -0.412881 55 7 0 2.530094 5.135815 -0.182644 56 1 0 3.139532 5.598828 0.483775 57 1 0 2.832926 5.438391 -1.102641 58 1 0 1.603790 5.526608 -0.043431 59 1 0 2.308233 2.911748 0.667852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390807 0.1582194 0.1119032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.5068784260 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000108 0.000083 0.000006 Rot= 1.000000 -0.000070 -0.000026 0.000038 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) = -1298.96959621 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 0.12360786D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88814826D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010110 0.000008987 -0.000013670 2 6 -0.000010396 0.000018382 -0.000004203 3 6 -0.000030294 -0.000002021 -0.000013692 4 6 -0.000034529 -0.000002270 0.000000253 5 6 -0.000001889 -0.000006906 -0.000007836 6 6 0.000010090 0.000007070 0.000002115 7 1 0.000011177 0.000002613 -0.000005548 8 1 0.000010324 0.000004602 -0.000005298 9 1 -0.000011654 0.000004629 -0.000007641 10 1 0.000000118 -0.000000371 0.000000077 11 1 -0.000013750 -0.000005382 0.000002928 12 1 0.000011087 0.000003115 -0.000003044 13 6 0.000024553 0.000031925 -0.000006360 14 1 0.000001140 -0.000007572 0.000002752 15 1 0.000003518 0.000002758 0.000001343 16 1 0.000009426 0.000005578 -0.000003435 17 6 0.000012816 -0.000002999 0.000007118 18 1 -0.000000032 -0.000000901 -0.000000112 19 1 0.000001663 -0.000010806 0.000004046 20 1 -0.000007520 0.000000619 -0.000003881 21 6 -0.000050201 -0.000006984 -0.000002920 22 1 -0.000009724 -0.000014346 -0.000000373 23 1 -0.000002315 -0.000000875 -0.000001590 24 1 0.000005795 0.000001116 0.000014525 25 6 -0.000013009 0.000013666 -0.000019861 26 1 -0.000005210 -0.000004400 0.000007095 27 1 -0.000007101 0.000008345 -0.000002760 28 6 -0.000006934 0.000003325 -0.000000508 29 1 0.000001981 -0.000004016 0.000001299 30 1 0.000000147 0.000000133 0.000000706 31 6 0.000009197 0.000001529 0.000009328 32 1 0.000002347 0.000004266 -0.000002340 33 6 0.000007235 0.000006847 0.000000241 34 6 0.000015261 0.000006387 0.000001892 35 1 -0.000006503 -0.000000476 -0.000001527 36 1 0.000003391 0.000006255 -0.000005219 37 1 0.000002462 0.000001495 0.000003974 38 6 0.000004349 -0.000002471 0.000008415 39 1 0.000000122 -0.000000321 0.000000885 40 1 0.000000266 -0.000000866 0.000000781 41 6 0.000005778 -0.000006157 0.000007907 42 1 0.000000663 -0.000000361 0.000000875 43 1 0.000000559 -0.000000314 0.000000667 44 6 0.000002625 -0.000008513 0.000006014 45 6 0.000002019 -0.000009152 0.000005252 46 1 0.000000157 -0.000000570 0.000000537 47 6 0.000000557 -0.000008270 0.000005934 48 1 0.000000406 -0.000000456 0.000000432 49 1 -0.000000708 -0.000000332 -0.000000090 50 1 0.000000188 -0.000001541 0.000000028 51 6 -0.000000219 -0.000010753 0.000003012 52 1 0.000000343 -0.000001006 0.000000536 53 1 -0.000000112 -0.000000779 0.000000195 54 17 -0.000008111 -0.000025597 0.000006585 55 7 0.000026828 0.000049181 0.000040858 56 1 -0.000033092 -0.000021338 -0.000038293 57 1 -0.000001645 0.000001701 0.000006576 58 1 0.000054725 -0.000019371 -0.000008447 59 1 0.000001524 -0.000006032 0.000003469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054725 RMS 0.000011734 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 = 0.19045 NET REACTION COORDINATE UP TO THIS POINT = 1.86527 # 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 2.241161 1.127500 -0.489365 2 6 0 1.960046 -0.497118 -0.211219 3 6 0 2.893817 -0.803174 0.845003 4 6 0 2.631679 -0.235011 2.166105 5 6 0 2.925971 1.302424 1.968115 6 6 0 2.071828 1.855652 0.846694 7 1 0 0.955496 -0.452647 0.218862 8 1 0 1.582114 -0.336119 2.451144 9 1 0 3.279818 -0.644290 2.942546 10 1 0 2.701891 1.782157 2.924095 11 1 0 3.993459 1.450554 1.781555 12 1 0 1.016279 1.822663 1.141976 13 6 0 1.152472 1.587215 -1.458411 14 1 0 1.262970 2.667544 -1.591190 15 1 0 1.239389 1.125831 -2.443484 16 1 0 0.149172 1.400559 -1.067781 17 6 0 3.618865 1.363378 -1.102668 18 1 0 3.763744 0.785107 -2.018650 19 1 0 3.700423 2.421007 -1.366118 20 1 0 4.444366 1.134951 -0.424150 21 6 0 4.165550 -1.503189 0.616531 22 1 0 3.950877 -2.570432 0.798162 23 1 0 4.534342 -1.426899 -0.406278 24 1 0 4.931267 -1.217485 1.340542 25 6 0 1.967525 -1.370372 -1.474288 26 1 0 2.174042 -0.764932 -2.359275 27 1 0 2.767436 -2.113503 -1.432076 28 6 0 0.621330 -2.092838 -1.672054 29 1 0 -0.175289 -1.348112 -1.744643 30 1 0 0.659169 -2.592547 -2.647120 31 6 0 -0.612804 -2.959158 0.348590 32 1 0 -0.771705 -3.793320 1.031999 33 6 0 0.311108 -3.125350 -0.613919 34 6 0 1.077447 -4.415987 -0.730104 35 1 0 2.162304 -4.257067 -0.744603 36 1 0 0.851058 -5.096769 0.092407 37 1 0 0.831920 -4.927578 -1.667497 38 6 0 -1.505252 -1.777298 0.579972 39 1 0 -1.456710 -1.496351 1.639966 40 1 0 -1.175851 -0.901482 0.013260 41 6 0 -2.980874 -2.039377 0.206773 42 1 0 -3.031607 -2.303005 -0.853688 43 1 0 -3.350789 -2.904349 0.769088 44 6 0 -3.830271 -0.822536 0.488034 45 6 0 -4.043424 0.067631 -0.494267 46 1 0 -3.629908 -0.144850 -1.478688 47 6 0 -4.333347 -0.693631 1.896001 48 1 0 -5.085062 -1.464434 2.099287 49 1 0 -3.523412 -0.852935 2.615654 50 1 0 -4.779690 0.276434 2.113331 51 6 0 -4.766096 1.359329 -0.387004 52 1 0 -5.423740 1.531181 -1.238560 53 1 0 -5.338738 1.466962 0.531021 54 17 0 -3.593172 2.757126 -0.412350 55 7 0 2.538164 5.137735 -0.182631 56 1 0 3.146755 5.600525 0.484488 57 1 0 2.842192 5.440360 -1.102195 58 1 0 1.611889 5.528614 -0.044568 59 1 0 2.315413 2.913336 0.667730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390311 0.1582697 0.1119339 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.6238261769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000089 0.000075 -0.000004 Rot= 1.000000 -0.000062 -0.000019 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) = -1298.96960292 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 0.12281271D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88891396D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011301 0.000009986 -0.000012659 2 6 -0.000005741 0.000020396 -0.000002611 3 6 -0.000027842 -0.000006066 -0.000005053 4 6 -0.000047734 0.000000741 0.000006193 5 6 -0.000000408 -0.000011798 -0.000006732 6 6 0.000013295 0.000011495 0.000002371 7 1 0.000010930 0.000002170 -0.000005073 8 1 0.000023019 0.000005981 -0.000007872 9 1 -0.000017738 0.000009318 -0.000014169 10 1 0.000000663 -0.000002264 0.000000043 11 1 -0.000020771 -0.000006872 0.000003411 12 1 0.000015886 0.000003039 -0.000003354 13 6 0.000028589 0.000036392 -0.000007867 14 1 0.000002884 -0.000004470 0.000001764 15 1 0.000003219 0.000003279 -0.000001268 16 1 0.000008424 0.000005294 -0.000003014 17 6 0.000016478 -0.000003400 0.000005769 18 1 0.000000406 -0.000000462 0.000000266 19 1 0.000002274 -0.000011406 0.000003773 20 1 -0.000006558 0.000000106 -0.000003098 21 6 -0.000017129 -0.000066210 0.000035723 22 1 0.000017778 0.000079268 -0.000017718 23 1 -0.000010293 -0.000014018 0.000040551 24 1 -0.000070972 -0.000022191 -0.000057957 25 6 -0.000014216 0.000015215 -0.000022595 26 1 -0.000005860 -0.000004729 0.000007371 27 1 -0.000008118 0.000010085 -0.000002949 28 6 -0.000007303 0.000004652 -0.000001895 29 1 0.000001722 -0.000003980 0.000001289 30 1 0.000000028 0.000000264 0.000000563 31 6 0.000010330 0.000002584 0.000011417 32 1 0.000002484 0.000003699 -0.000001440 33 6 0.000009297 0.000007940 0.000000196 34 6 0.000017301 0.000007036 0.000002668 35 1 -0.000006517 -0.000000482 -0.000002013 36 1 0.000004042 0.000006653 -0.000005665 37 1 0.000003180 0.000001984 0.000005035 38 6 0.000005401 -0.000002432 0.000009455 39 1 0.000000198 -0.000000340 0.000001089 40 1 0.000000345 -0.000000800 0.000000948 41 6 0.000007099 -0.000007197 0.000008944 42 1 0.000000838 -0.000000521 0.000001029 43 1 0.000000749 -0.000000341 0.000000741 44 6 0.000003330 -0.000009544 0.000006543 45 6 0.000002723 -0.000010614 0.000005774 46 1 0.000000260 -0.000000744 0.000000631 47 6 0.000000892 -0.000009513 0.000006192 48 1 0.000000335 -0.000000771 0.000000515 49 1 -0.000000540 -0.000000444 0.000000125 50 1 0.000000071 -0.000001472 0.000000125 51 6 0.000000049 -0.000012132 0.000003147 52 1 0.000000343 -0.000001273 0.000000563 53 1 -0.000000111 -0.000001005 0.000000182 54 17 -0.000008773 -0.000029013 0.000006725 55 7 0.000057805 -0.000042956 -0.000052281 56 1 0.000050033 0.000028936 0.000051096 57 1 0.000007689 -0.000000887 -0.000010177 58 1 -0.000065405 0.000027485 0.000011444 59 1 0.000000341 -0.000013649 0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079268 RMS 0.000017911 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 = 0.19048 NET REACTION COORDINATE UP TO THIS POINT = 2.05576 # 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 2.243747 1.130113 -0.490927 2 6 0 1.956512 -0.493537 -0.214479 3 6 0 2.886487 -0.804023 0.843888 4 6 0 2.623337 -0.235693 2.164715 5 6 0 2.924434 1.300582 1.968120 6 6 0 2.074659 1.857871 0.845401 7 1 0 0.951128 -0.445604 0.213253 8 1 0 1.572724 -0.332663 2.447174 9 1 0 3.267946 -0.647990 2.942475 10 1 0 2.700535 1.780722 2.923940 11 1 0 3.992873 1.444402 1.783652 12 1 0 1.018426 1.828545 1.138625 13 6 0 1.158207 1.594747 -1.461229 14 1 0 1.272066 2.675040 -1.591565 15 1 0 1.245694 1.135171 -2.447092 16 1 0 0.153611 1.410106 -1.072934 17 6 0 3.623269 1.361381 -1.101876 18 1 0 3.767485 0.782832 -2.017796 19 1 0 3.709115 2.418793 -1.364885 20 1 0 4.446820 1.129673 -0.422075 21 6 0 4.156468 -1.508118 0.618257 22 1 0 3.938650 -2.574310 0.800048 23 1 0 4.527901 -1.433441 -0.403549 24 1 0 4.921156 -1.224177 1.343545 25 6 0 1.963610 -1.366180 -1.477912 26 1 0 2.165976 -0.759579 -2.363032 27 1 0 2.765825 -2.106940 -1.438259 28 6 0 0.618851 -2.092093 -1.672880 29 1 0 -0.179529 -1.349199 -1.745031 30 1 0 0.656366 -2.592648 -2.647524 31 6 0 -0.610143 -2.958542 0.350697 32 1 0 -0.766631 -3.792293 1.035167 33 6 0 0.312403 -3.124182 -0.613274 34 6 0 1.080624 -4.413669 -0.729699 35 1 0 2.165175 -4.252886 -0.747236 36 1 0 0.857452 -5.093830 0.094216 37 1 0 0.833631 -4.926843 -1.665838 38 6 0 -1.503983 -1.777740 0.582221 39 1 0 -1.455840 -1.496933 1.642259 40 1 0 -1.175490 -0.901464 0.015702 41 6 0 -2.979341 -2.041067 0.208743 42 1 0 -3.029621 -2.304979 -0.851669 43 1 0 -3.348774 -2.906158 0.771179 44 6 0 -3.829581 -0.824674 0.489486 45 6 0 -4.042807 0.065229 -0.493042 46 1 0 -3.628817 -0.147218 -1.477274 47 6 0 -4.333245 -0.695810 1.897244 48 1 0 -5.084503 -1.467085 2.100429 49 1 0 -3.523460 -0.854395 2.617226 50 1 0 -4.780343 0.273991 2.114198 51 6 0 -4.766109 1.356626 -0.386300 52 1 0 -5.423704 1.527895 -1.238012 53 1 0 -5.338945 1.464276 0.531602 54 17 0 -3.593820 2.754936 -0.411916 55 7 0 2.546330 5.139629 -0.182612 56 1 0 3.157984 5.600230 0.483495 57 1 0 2.848976 5.442102 -1.102706 58 1 0 1.621343 5.533070 -0.041913 59 1 0 2.322210 2.914812 0.667664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2389847 0.1583197 0.1119650 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.7459445789 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000110 0.000085 0.000010 Rot= 1.000000 -0.000054 -0.000013 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) = -1298.96961056 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 0.12188686D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88967405D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014479 0.000013251 -0.000018019 2 6 -0.000021270 0.000024983 -0.000008442 3 6 -0.000052109 0.000002992 -0.000029472 4 6 -0.000040877 -0.000004430 -0.000004233 5 6 -0.000005172 -0.000007240 -0.000011013 6 6 0.000012810 0.000008586 0.000002790 7 1 0.000014206 0.000003927 -0.000007477 8 1 0.000005003 0.000004635 -0.000004517 9 1 -0.000011321 0.000003484 -0.000006099 10 1 -0.000000390 0.000000062 0.000000156 11 1 -0.000014714 -0.000005623 0.000003155 12 1 0.000013380 0.000003650 -0.000003470 13 6 0.000033955 0.000043528 -0.000008690 14 1 0.000000723 -0.000012401 0.000003846 15 1 0.000004570 0.000003235 0.000002441 16 1 0.000013127 0.000007001 -0.000004342 17 6 0.000019774 -0.000004072 0.000011108 18 1 0.000000421 -0.000000480 0.000000151 19 1 0.000001094 -0.000016811 0.000005699 20 1 -0.000012524 0.000001475 -0.000007117 21 6 -0.000112570 0.000054916 -0.000048065 22 1 -0.000046400 -0.000129208 0.000020189 23 1 0.000005720 0.000013847 -0.000050600 24 1 0.000097773 0.000028148 0.000104324 25 6 -0.000018220 0.000020072 -0.000025621 26 1 -0.000005992 -0.000005631 0.000009412 27 1 -0.000008801 0.000009948 -0.000003728 28 6 -0.000010449 0.000003038 0.000000296 29 1 0.000002885 -0.000005213 0.000001686 30 1 0.000000130 0.000000010 0.000001212 31 6 0.000013939 0.000001591 0.000012232 32 1 0.000003028 0.000005942 -0.000003626 33 6 0.000009049 0.000008821 0.000002569 34 6 0.000022121 0.000008101 0.000003593 35 1 -0.000010483 -0.000000824 -0.000001209 36 1 0.000004352 0.000008797 -0.000007834 37 1 0.000002949 0.000001909 0.000005697 38 6 0.000006271 -0.000003201 0.000012019 39 1 0.000000132 -0.000000389 0.000000870 40 1 0.000000349 -0.000001067 0.000001009 41 6 0.000008115 -0.000008000 0.000010361 42 1 0.000000808 -0.000000384 0.000001015 43 1 0.000000639 -0.000000442 0.000000772 44 6 0.000003860 -0.000011136 0.000007617 45 6 0.000003318 -0.000011964 0.000006425 46 1 0.000000246 -0.000000624 0.000000645 47 6 0.000000629 -0.000010811 0.000007238 48 1 0.000000557 -0.000000417 0.000000388 49 1 -0.000000910 -0.000000349 -0.000000173 50 1 0.000000256 -0.000001845 -0.000000057 51 6 0.000000179 -0.000014175 0.000003279 52 1 0.000000510 -0.000001145 0.000000578 53 1 -0.000000042 -0.000000876 0.000000092 54 17 -0.000009696 -0.000033437 0.000006839 55 7 0.000031963 0.000071029 0.000060275 56 1 -0.000050231 -0.000031487 -0.000056548 57 1 -0.000002680 0.000002558 0.000008801 58 1 0.000079809 -0.000029193 -0.000012514 59 1 0.000001723 -0.000006659 0.000004087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129208 RMS 0.000024270 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 = 0.19019 NET REACTION COORDINATE UP TO THIS POINT = 2.24594 # 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 2.246169 1.132666 -0.492517 2 6 0 1.953378 -0.489698 -0.217609 3 6 0 2.879395 -0.804863 0.843132 4 6 0 2.615069 -0.236209 2.163511 5 6 0 2.923283 1.298875 1.967888 6 6 0 2.077617 1.860148 0.844085 7 1 0 0.947195 -0.438669 0.207818 8 1 0 1.563255 -0.328553 2.443148 9 1 0 3.255842 -0.651497 2.942848 10 1 0 2.699914 1.779571 2.923564 11 1 0 3.992630 1.438175 1.785202 12 1 0 1.020796 1.834510 1.135526 13 6 0 1.163511 1.601948 -1.463811 14 1 0 1.280385 2.682147 -1.591928 15 1 0 1.251439 1.144015 -2.450386 16 1 0 0.157786 1.419162 -1.077582 17 6 0 3.627266 1.359659 -1.101406 18 1 0 3.770917 0.780705 -2.017173 19 1 0 3.716983 2.416774 -1.364192 20 1 0 4.448992 1.125181 -0.420384 21 6 0 4.146935 -1.514360 0.620306 22 1 0 3.920888 -2.581384 0.792072 23 1 0 4.524353 -1.434103 -0.399303 24 1 0 4.909753 -1.240495 1.352522 25 6 0 1.960217 -1.361934 -1.481279 26 1 0 2.158449 -0.754276 -2.366563 27 1 0 2.764820 -2.100213 -1.444117 28 6 0 0.616930 -2.091337 -1.673545 29 1 0 -0.183161 -1.350254 -1.745403 30 1 0 0.654241 -2.592774 -2.647743 31 6 0 -0.607419 -2.957827 0.352689 32 1 0 -0.761713 -3.791195 1.038103 33 6 0 0.313956 -3.122952 -0.612543 34 6 0 1.083831 -4.411420 -0.729160 35 1 0 2.168084 -4.249001 -0.749623 36 1 0 0.863658 -5.090926 0.096089 37 1 0 0.835406 -4.926110 -1.664078 38 6 0 -1.502611 -1.778046 0.584296 39 1 0 -1.454819 -1.497310 1.644359 40 1 0 -1.175019 -0.901366 0.017894 41 6 0 -2.977733 -2.042621 0.210634 42 1 0 -3.027629 -2.306838 -0.849722 43 1 0 -3.346657 -2.907818 0.773232 44 6 0 -3.828812 -0.826674 0.490882 45 6 0 -4.042146 0.062957 -0.491873 46 1 0 -3.627703 -0.149450 -1.475925 47 6 0 -4.333045 -0.697843 1.898436 48 1 0 -5.083896 -1.469540 2.101515 49 1 0 -3.523418 -0.855771 2.618740 50 1 0 -4.780830 0.271720 2.115027 51 6 0 -4.766086 1.354047 -0.385638 52 1 0 -5.423623 1.524746 -1.237511 53 1 0 -5.339122 1.461709 0.532137 54 17 0 -3.594430 2.752871 -0.411502 55 7 0 2.553603 5.141466 -0.182800 56 1 0 3.164125 5.602340 0.483847 57 1 0 2.857193 5.443995 -1.102545 58 1 0 1.628450 5.534414 -0.043277 59 1 0 2.329187 2.916325 0.667555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2389357 0.1583775 0.1119983 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.8768143129 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000066 0.000056 -0.000016 Rot= 1.000000 -0.000050 -0.000007 0.000034 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) = -1298.96961867 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 0.12186062D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89049372D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013239 0.000012117 -0.000009757 2 6 0.000003155 0.000022079 -0.000010238 3 6 -0.000010671 -0.000024517 0.000030666 4 6 -0.000071861 0.000002416 0.000008674 5 6 -0.000001704 -0.000019474 0.000002292 6 6 0.000021301 0.000016920 -0.000006059 7 1 0.000001041 0.000000511 -0.000001329 8 1 0.000028318 0.000005694 -0.000009328 9 1 -0.000018921 0.000009231 -0.000015146 10 1 0.000001405 -0.000003045 -0.000000351 11 1 -0.000014248 -0.000006956 0.000002821 12 1 0.000007585 0.000002958 -0.000002616 13 6 0.000035526 0.000044923 -0.000015874 14 1 0.000005154 0.000007272 -0.000000492 15 1 0.000001908 0.000003799 -0.000003008 16 1 0.000000793 0.000003921 -0.000001958 17 6 0.000021691 -0.000012215 0.000001035 18 1 0.000000007 -0.000001626 -0.000000103 19 1 0.000005604 0.000002768 0.000000105 20 1 0.000005791 -0.000002980 0.000005005 21 6 0.000084794 -0.000250512 0.000158209 22 1 0.000106573 0.000361575 -0.000066760 23 1 -0.000031932 -0.000051108 0.000159619 24 1 -0.000297494 -0.000088195 -0.000278289 25 6 -0.000018741 0.000019742 -0.000027280 26 1 -0.000005889 -0.000002689 0.000003952 27 1 -0.000006405 0.000009809 -0.000002818 28 6 -0.000008558 0.000007687 -0.000006428 29 1 -0.000000175 -0.000002092 0.000000687 30 1 -0.000000087 0.000000670 0.000000118 31 6 0.000013169 0.000005761 0.000016391 32 1 0.000001900 0.000000619 0.000001877 33 6 0.000013971 0.000009649 0.000000470 34 6 0.000018054 0.000012735 0.000004071 35 1 0.000001621 0.000000734 -0.000003415 36 1 0.000003633 0.000002453 -0.000000435 37 1 0.000002834 0.000001494 0.000002987 38 6 0.000008414 -0.000001928 0.000012156 39 1 0.000000389 -0.000000337 0.000001129 40 1 0.000000457 -0.000000165 0.000000833 41 6 0.000010520 -0.000009478 0.000011278 42 1 0.000000991 -0.000000638 0.000001079 43 1 0.000000961 -0.000000324 0.000000746 44 6 0.000005251 -0.000012044 0.000007893 45 6 0.000004736 -0.000013870 0.000006911 46 1 0.000000409 -0.000000819 0.000000690 47 6 0.000001626 -0.000012608 0.000006908 48 1 0.000000282 -0.000001068 0.000000540 49 1 -0.000000304 -0.000000525 0.000000344 50 1 -0.000000020 -0.000001327 0.000000214 51 6 0.000000771 -0.000015659 0.000003379 52 1 0.000000351 -0.000001464 0.000000567 53 1 -0.000000069 -0.000001176 0.000000179 54 17 -0.000010496 -0.000037087 0.000007028 55 7 0.000073341 -0.000052819 -0.000071650 56 1 0.000063536 0.000036135 0.000063247 57 1 0.000007421 -0.000002060 -0.000005799 58 1 -0.000083006 0.000035347 0.000013282 59 1 0.000002056 -0.000008212 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361575 RMS 0.000052999 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 = 0.18954 NET REACTION COORDINATE UP TO THIS POINT = 2.43548 # 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 2.248847 1.135142 -0.493888 2 6 0 1.949643 -0.486514 -0.220755 3 6 0 2.871993 -0.805851 0.841907 4 6 0 2.606857 -0.237028 2.162108 5 6 0 2.921790 1.296843 1.968112 6 6 0 2.080591 1.862244 0.842960 7 1 0 0.942611 -0.431743 0.202273 8 1 0 1.554099 -0.325439 2.439304 9 1 0 3.244214 -0.655403 2.942610 10 1 0 2.698545 1.777936 2.923614 11 1 0 3.992098 1.431829 1.787584 12 1 0 1.023060 1.840458 1.132292 13 6 0 1.169405 1.609480 -1.466451 14 1 0 1.290014 2.689641 -1.592114 15 1 0 1.257815 1.153372 -2.453828 16 1 0 0.162314 1.429040 -1.082574 17 6 0 3.631810 1.357244 -1.100448 18 1 0 3.774426 0.778325 -2.016405 19 1 0 3.726280 2.414258 -1.362324 20 1 0 4.451601 1.118759 -0.418345 21 6 0 4.138314 -1.518274 0.621920 22 1 0 3.914061 -2.582282 0.803522 23 1 0 4.515166 -1.446587 -0.397759 24 1 0 4.900773 -1.238238 1.349881 25 6 0 1.956047 -1.357941 -1.484909 26 1 0 2.150007 -0.748980 -2.370259 27 1 0 2.762939 -2.093839 -1.450443 28 6 0 0.614260 -2.090847 -1.674388 29 1 0 -0.187663 -1.351678 -1.745883 30 1 0 0.651320 -2.593202 -2.648124 31 6 0 -0.604770 -2.957265 0.354929 32 1 0 -0.756531 -3.790086 1.041608 33 6 0 0.315180 -3.121950 -0.611802 34 6 0 1.087103 -4.409182 -0.728520 35 1 0 2.171028 -4.244656 -0.752627 36 1 0 0.870696 -5.087807 0.098527 37 1 0 0.836840 -4.925850 -1.661884 38 6 0 -1.501338 -1.778493 0.586520 39 1 0 -1.454027 -1.497857 1.646621 40 1 0 -1.174550 -0.901389 0.020318 41 6 0 -2.976171 -2.044232 0.212444 42 1 0 -3.025533 -2.308719 -0.847869 43 1 0 -3.344684 -2.909546 0.775121 44 6 0 -3.828064 -0.828705 0.492155 45 6 0 -4.041396 0.060707 -0.490802 46 1 0 -3.626432 -0.151652 -1.474648 47 6 0 -4.332940 -0.699981 1.899486 48 1 0 -5.083239 -1.472252 2.102441 49 1 0 -3.523463 -0.857106 2.620142 50 1 0 -4.781608 0.269256 2.115712 51 6 0 -4.765996 1.351480 -0.385087 52 1 0 -5.423507 1.521551 -1.237108 53 1 0 -5.339219 1.459126 0.532573 54 17 0 -3.595053 2.750893 -0.411241 55 7 0 2.560822 5.143274 -0.182930 56 1 0 3.172318 5.602153 0.484447 57 1 0 2.865645 5.445788 -1.102274 58 1 0 1.636470 5.538510 -0.043487 59 1 0 2.336234 2.917650 0.667592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388927 0.1584275 0.1120294 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.9998251239 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000124 0.000098 0.000024 Rot= 1.000000 -0.000032 -0.000001 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96962679 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 0.12315407D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89121787D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026841 0.000023667 -0.000030141 2 6 -0.000052898 0.000042193 -0.000009433 3 6 -0.000125361 0.000028776 -0.000101768 4 6 -0.000052224 -0.000010218 -0.000007132 5 6 -0.000007493 -0.000010592 -0.000024657 6 6 0.000017519 0.000011477 0.000013149 7 1 0.000035363 0.000003686 -0.000012437 8 1 0.000012908 0.000004430 -0.000003181 9 1 -0.000012555 0.000010553 -0.000012140 10 1 -0.000001054 -0.000000995 0.000001161 11 1 -0.000034386 -0.000004633 0.000004306 12 1 0.000033181 0.000001240 -0.000003753 13 6 0.000059524 0.000075551 -0.000009551 14 1 -0.000005556 -0.000039283 0.000008031 15 1 0.000005188 0.000000382 0.000006287 16 1 0.000026532 0.000006576 -0.000004045 17 6 0.000041683 0.000000596 0.000025020 18 1 0.000001050 0.000004103 0.000001254 19 1 -0.000007620 -0.000048941 0.000013241 20 1 -0.000039536 0.000008884 -0.000024904 21 6 -0.000346565 0.000341161 -0.000254003 22 1 -0.000197586 -0.000606850 0.000109155 23 1 0.000042579 0.000074023 -0.000251658 24 1 0.000492330 0.000147378 0.000483025 25 6 -0.000027841 0.000034791 -0.000043356 26 1 -0.000005405 -0.000017156 0.000024900 27 1 -0.000018930 0.000016093 -0.000003375 28 6 -0.000019492 0.000000437 0.000004189 29 1 0.000008919 -0.000010047 0.000003586 30 1 0.000001171 -0.000000546 0.000002510 31 6 0.000024056 -0.000000369 0.000019152 32 1 0.000002649 0.000012853 -0.000011483 33 6 0.000011982 0.000013007 0.000008144 34 6 0.000047975 0.000002112 0.000009564 35 1 -0.000041020 -0.000007739 0.000001750 36 1 0.000006828 0.000025137 -0.000029907 37 1 0.000006881 0.000005665 0.000018605 38 6 0.000009321 -0.000005354 0.000019881 39 1 -0.000000732 -0.000000266 0.000000021 40 1 0.000000292 -0.000001932 0.000000421 41 6 0.000012335 -0.000010920 0.000014905 42 1 0.000000063 0.000000657 0.000000138 43 1 -0.000000429 0.000000368 -0.000000326 44 6 0.000006255 -0.000015662 0.000010627 45 6 0.000006376 -0.000015817 0.000008627 46 1 -0.000000107 0.000000616 0.000000053 47 6 0.000000034 -0.000015491 0.000009971 48 1 0.000001028 0.000001510 -0.000000469 49 1 -0.000001788 0.000000496 -0.000001451 50 1 0.000000773 -0.000001889 -0.000000878 51 6 0.000001600 -0.000019469 0.000003935 52 1 0.000000934 0.000000417 0.000000415 53 1 0.000000240 0.000000517 -0.000000380 54 17 -0.000013091 -0.000046358 0.000007109 55 7 0.000062158 0.000045933 0.000037086 56 1 -0.000029115 -0.000016505 -0.000025551 57 1 0.000000106 0.000001906 -0.000009043 58 1 0.000038947 -0.000015735 -0.000003252 59 1 -0.000004837 -0.000024420 0.000008060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606850 RMS 0.000088303 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 = 0.18669 NET REACTION COORDINATE UP TO THIS POINT = 2.62217 # 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 2.251136 1.137452 -0.495471 2 6 0 1.946956 -0.482687 -0.223786 3 6 0 2.865641 -0.806243 0.841085 4 6 0 2.599194 -0.237177 2.160836 5 6 0 2.920342 1.295517 1.967848 6 6 0 2.083055 1.864297 0.841613 7 1 0 0.939331 -0.425203 0.197248 8 1 0 1.545383 -0.321452 2.435271 9 1 0 3.232873 -0.658177 2.942838 10 1 0 2.697277 1.776993 2.923208 11 1 0 3.991365 1.426596 1.789164 12 1 0 1.025054 1.845665 1.129165 13 6 0 1.174698 1.616196 -1.469129 14 1 0 1.298031 2.696238 -1.592391 15 1 0 1.263923 1.161884 -2.457250 16 1 0 0.166511 1.437335 -1.087513 17 6 0 3.635592 1.355600 -1.099845 18 1 0 3.777939 0.776236 -2.015576 19 1 0 3.733666 2.412194 -1.361603 20 1 0 4.453456 1.114674 -0.416435 21 6 0 4.129240 -1.524601 0.624087 22 1 0 3.892887 -2.590738 0.791431 23 1 0 4.513610 -1.444542 -0.393114 24 1 0 4.889987 -1.258984 1.362290 25 6 0 1.952936 -1.353905 -1.488041 26 1 0 2.142732 -0.744040 -2.373582 27 1 0 2.762163 -2.087298 -1.456068 28 6 0 0.612578 -2.090214 -1.674766 29 1 0 -0.190980 -1.352812 -1.745958 30 1 0 0.649390 -2.593440 -2.648062 31 6 0 -0.602170 -2.956630 0.356955 32 1 0 -0.751873 -3.789085 1.044474 33 6 0 0.316762 -3.120814 -0.610876 34 6 0 1.090206 -4.407091 -0.727761 35 1 0 2.173763 -4.241064 -0.754700 36 1 0 0.876686 -5.084979 0.100538 37 1 0 0.838590 -4.925269 -1.659871 38 6 0 -1.500052 -1.778854 0.588637 39 1 0 -1.453227 -1.498448 1.648812 40 1 0 -1.173997 -0.901297 0.022734 41 6 0 -2.974616 -2.045688 0.214137 42 1 0 -3.023461 -2.310346 -0.846157 43 1 0 -3.342747 -2.911158 0.776815 44 6 0 -3.827338 -0.830603 0.493387 45 6 0 -4.040705 0.058607 -0.489749 46 1 0 -3.625213 -0.153651 -1.473396 47 6 0 -4.332881 -0.702018 1.900489 48 1 0 -5.082626 -1.474866 2.103290 49 1 0 -3.523574 -0.858326 2.621513 50 1 0 -4.782449 0.266883 2.116331 51 6 0 -4.765970 1.349059 -0.384530 52 1 0 -5.423419 1.518536 -1.236717 53 1 0 -5.339409 1.456681 0.532998 54 17 0 -3.595712 2.749019 -0.410910 55 7 0 2.567387 5.144965 -0.183238 56 1 0 3.180995 5.602347 0.483254 57 1 0 2.871098 5.447315 -1.103030 58 1 0 1.644035 5.541886 -0.041862 59 1 0 2.342102 2.918964 0.667400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388446 0.1584816 0.1120589 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.1161818495 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000056 0.000029 -0.000014 Rot= 1.000000 -0.000038 0.000003 0.000032 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) = -1298.96963689 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 0.12264996D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89225188D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023008 0.000023375 -0.000014002 2 6 0.000003983 0.000029711 -0.000040697 3 6 0.000018386 -0.000058958 0.000093494 4 6 -0.000101906 -0.000002717 -0.000006896 5 6 -0.000014783 -0.000020679 0.000013900 6 6 0.000036132 0.000023883 -0.000023084 7 1 -0.000019668 -0.000004031 0.000008919 8 1 0.000006519 0.000001704 -0.000001805 9 1 0.000000712 -0.000000933 -0.000001282 10 1 0.000002180 0.000004385 -0.000001311 11 1 0.000019124 -0.000000186 -0.000001692 12 1 -0.000019827 0.000000501 0.000000624 13 6 0.000057127 0.000067695 -0.000032537 14 1 -0.000000982 0.000013751 -0.000000664 15 1 -0.000002963 -0.000002702 0.000002678 16 1 -0.000009824 -0.000003286 0.000000470 17 6 0.000036840 -0.000029704 0.000002967 18 1 -0.000003556 -0.000003347 -0.000002027 19 1 0.000003996 0.000026133 -0.000005768 20 1 0.000018206 -0.000001094 0.000013035 21 6 0.000170549 -0.000515995 0.000349512 22 1 0.000235811 0.000699291 -0.000143399 23 1 -0.000051188 -0.000075004 0.000272200 24 1 -0.000569121 -0.000163036 -0.000549067 25 6 -0.000030554 0.000032858 -0.000037013 26 1 0.000000867 -0.000000892 0.000000870 27 1 0.000001941 0.000000973 0.000001636 28 6 -0.000012019 0.000012815 -0.000010731 29 1 0.000001185 0.000002983 0.000000296 30 1 0.000002571 0.000001603 0.000000581 31 6 0.000023074 0.000011267 0.000024769 32 1 -0.000002814 -0.000005073 0.000003687 33 6 0.000020731 0.000014087 0.000005544 34 6 0.000019673 0.000029067 0.000008893 35 1 0.000018463 0.000001591 -0.000004149 36 1 -0.000003166 -0.000010375 0.000011534 37 1 -0.000001408 -0.000001374 -0.000006576 38 6 0.000014521 -0.000001186 0.000020690 39 1 0.000000519 -0.000000118 -0.000001320 40 1 0.000000241 0.000000996 -0.000001109 41 6 0.000017452 -0.000012731 0.000015445 42 1 -0.000000685 0.000000953 -0.000000405 43 1 -0.000000334 0.000000435 -0.000000279 44 6 0.000008785 -0.000017024 0.000010644 45 6 0.000009653 -0.000018762 0.000008989 46 1 -0.000000452 0.000001040 0.000000019 47 6 0.000000535 -0.000019528 0.000008515 48 1 0.000000419 0.000001390 -0.000000145 49 1 -0.000000788 0.000000633 -0.000000800 50 1 0.000000886 -0.000000385 -0.000000415 51 6 0.000002747 -0.000022046 0.000003713 52 1 0.000000221 0.000001008 0.000000271 53 1 0.000000031 0.000000782 0.000000005 54 17 -0.000014545 -0.000051990 0.000007663 55 7 0.000074265 0.000062565 0.000036043 56 1 -0.000037076 -0.000020153 -0.000040969 57 1 -0.000007987 0.000000574 0.000013220 58 1 0.000050411 -0.000022920 -0.000010114 59 1 0.000003880 0.000018178 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699291 RMS 0.000100651 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 = 0.18450 NET REACTION COORDINATE UP TO THIS POINT = 2.80668 # 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 2.253774 1.139976 -0.496825 2 6 0 1.943229 -0.479354 -0.226750 3 6 0 2.857863 -0.807628 0.840310 4 6 0 2.590724 -0.238093 2.159715 5 6 0 2.919213 1.293379 1.967923 6 6 0 2.086300 1.866499 0.840513 7 1 0 0.934634 -0.418092 0.191652 8 1 0 1.535852 -0.317791 2.431655 9 1 0 3.220791 -0.662218 2.943038 10 1 0 2.696736 1.775506 2.923100 11 1 0 3.991243 1.419678 1.791097 12 1 0 1.027601 1.851971 1.126121 13 6 0 1.180333 1.623462 -1.471583 14 1 0 1.306964 2.703420 -1.592636 15 1 0 1.269972 1.170745 -2.460386 16 1 0 0.170923 1.446695 -1.092114 17 6 0 3.639914 1.353425 -1.099095 18 1 0 3.781406 0.773783 -2.014793 19 1 0 3.742232 2.409818 -1.360403 20 1 0 4.455943 1.109262 -0.414543 21 6 0 4.119855 -1.529317 0.625443 22 1 0 3.884923 -2.593147 0.796092 23 1 0 4.505037 -1.452732 -0.391032 24 1 0 4.879253 -1.261234 1.361485 25 6 0 1.949087 -1.349870 -1.491406 26 1 0 2.134824 -0.738818 -2.376988 27 1 0 2.760605 -2.080831 -1.461898 28 6 0 0.610323 -2.089711 -1.675505 29 1 0 -0.195033 -1.354221 -1.746495 30 1 0 0.647052 -2.593938 -2.648282 31 6 0 -0.599330 -2.955886 0.359242 32 1 0 -0.746683 -3.787801 1.047960 33 6 0 0.318255 -3.119707 -0.609999 34 6 0 1.093568 -4.404852 -0.726917 35 1 0 2.176818 -4.236979 -0.756991 36 1 0 0.883290 -5.081993 0.102887 37 1 0 0.840455 -4.924749 -1.657688 38 6 0 -1.498570 -1.779094 0.590802 39 1 0 -1.452244 -1.498687 1.650985 40 1 0 -1.173328 -0.901170 0.025005 41 6 0 -2.972835 -2.047155 0.215883 42 1 0 -3.021139 -2.312064 -0.844375 43 1 0 -3.340535 -2.912761 0.778624 44 6 0 -3.826435 -0.832538 0.494582 45 6 0 -4.039837 0.056433 -0.488767 46 1 0 -3.623809 -0.155739 -1.472208 47 6 0 -4.332687 -0.704058 1.901437 48 1 0 -5.082091 -1.477292 2.104001 49 1 0 -3.523627 -0.859813 2.622856 50 1 0 -4.782900 0.264613 2.116947 51 6 0 -4.765810 1.346539 -0.384072 52 1 0 -5.423211 1.515408 -1.236418 53 1 0 -5.339455 1.454146 0.533329 54 17 0 -3.596267 2.747082 -0.410704 55 7 0 2.574114 5.146803 -0.183495 56 1 0 3.187222 5.605145 0.482521 57 1 0 2.877101 5.449253 -1.103485 58 1 0 1.650445 5.542459 -0.041960 59 1 0 2.349758 2.920372 0.667506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388041 0.1585436 0.1120955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.2731739752 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000093 0.000094 -0.000006 Rot= 1.000000 -0.000027 0.000002 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) = -1298.96965005 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 0.12365864D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89278834D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029172 0.000013975 -0.000022213 2 6 -0.000044781 0.000050272 0.000007015 3 6 -0.000164411 0.000037487 -0.000102868 4 6 -0.000097608 0.000000796 0.000006384 5 6 0.000001180 -0.000031145 -0.000021237 6 6 0.000030539 0.000023003 0.000012126 7 1 0.000047939 -0.000001409 -0.000012872 8 1 0.000053740 0.000004109 -0.000010089 9 1 -0.000021953 0.000021784 -0.000023706 10 1 0.000001487 -0.000009695 0.000001419 11 1 -0.000058558 -0.000006883 0.000005815 12 1 0.000045636 -0.000000985 -0.000002353 13 6 0.000069897 0.000082608 -0.000015098 14 1 -0.000000360 -0.000016940 0.000003170 15 1 0.000002032 -0.000000350 -0.000000823 16 1 0.000014140 0.000003454 -0.000000104 17 6 0.000039109 -0.000017135 0.000013669 18 1 -0.000001268 0.000002196 0.000000720 19 1 -0.000004171 -0.000026013 0.000008046 20 1 -0.000015261 0.000000874 -0.000008567 21 6 -0.000235219 0.000252549 -0.000198656 22 1 -0.000154857 -0.000407584 0.000081331 23 1 0.000034559 0.000032880 -0.000130889 24 1 0.000321822 0.000080439 0.000321141 25 6 -0.000041049 0.000044616 -0.000043839 26 1 -0.000004386 -0.000011553 0.000013077 27 1 -0.000014688 0.000010528 -0.000002123 28 6 -0.000026115 0.000000534 0.000000295 29 1 0.000005664 -0.000009326 0.000002531 30 1 0.000000191 -0.000000678 0.000001364 31 6 0.000028124 0.000005024 0.000025203 32 1 0.000002078 0.000009549 -0.000007535 33 6 0.000017839 0.000015731 0.000005652 34 6 0.000043807 0.000018208 0.000007828 35 1 -0.000018182 -0.000003379 0.000001108 36 1 0.000002335 0.000010914 -0.000011259 37 1 0.000001907 0.000001484 0.000007100 38 6 0.000013340 -0.000004723 0.000022235 39 1 -0.000000912 0.000000023 0.000000372 40 1 0.000000046 -0.000002356 0.000000179 41 6 0.000016928 -0.000013784 0.000018009 42 1 0.000000202 0.000000459 0.000000156 43 1 -0.000000253 0.000001092 -0.000000582 44 6 0.000009161 -0.000018628 0.000011914 45 6 0.000009308 -0.000020072 0.000010273 46 1 0.000000118 0.000000583 -0.000000202 47 6 0.000002200 -0.000019728 0.000008773 48 1 -0.000000913 -0.000000468 -0.000000381 49 1 0.000000443 0.000000111 -0.000000247 50 1 -0.000000263 0.000001278 -0.000000498 51 6 0.000003055 -0.000023511 0.000004418 52 1 0.000000888 0.000000405 0.000000033 53 1 0.000000429 0.000000451 -0.000000571 54 17 -0.000014910 -0.000055802 0.000007749 55 7 0.000108506 -0.000050883 -0.000088214 56 1 0.000067210 0.000036136 0.000065265 57 1 0.000000097 -0.000004938 0.000009045 58 1 -0.000095264 0.000039738 0.000011504 59 1 -0.000009747 -0.000045323 0.000010004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407584 RMS 0.000064596 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 = 0.18432 NET REACTION COORDINATE UP TO THIS POINT = 2.99099 # 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 2.256217 1.142325 -0.498320 2 6 0 1.940085 -0.475530 -0.230020 3 6 0 2.850912 -0.808030 0.839095 4 6 0 2.582691 -0.238456 2.158235 5 6 0 2.917531 1.291639 1.967875 6 6 0 2.088843 1.868382 0.839347 7 1 0 0.930947 -0.411303 0.186327 8 1 0 1.527040 -0.314244 2.427691 9 1 0 3.209268 -0.665314 2.942733 10 1 0 2.695222 1.774009 2.922966 11 1 0 3.990216 1.413956 1.793010 12 1 0 1.029697 1.856985 1.123046 13 6 0 1.186033 1.630740 -1.474227 14 1 0 1.315979 2.710560 -1.592848 15 1 0 1.276222 1.179749 -2.463765 16 1 0 0.175417 1.456048 -1.097005 17 6 0 3.644000 1.351402 -1.098250 18 1 0 3.784747 0.771751 -2.014070 19 1 0 3.750513 2.407539 -1.358808 20 1 0 4.458075 1.103851 -0.412574 21 6 0 4.110459 -1.535104 0.627510 22 1 0 3.866187 -2.599453 0.790710 23 1 0 4.501579 -1.455481 -0.386922 24 1 0 4.868340 -1.276428 1.370191 25 6 0 1.945442 -1.345677 -1.494875 26 1 0 2.126837 -0.733653 -2.380635 27 1 0 2.759341 -2.074062 -1.467964 28 6 0 0.608236 -2.089151 -1.676041 29 1 0 -0.198922 -1.355619 -1.746744 30 1 0 0.644744 -2.594382 -2.648307 31 6 0 -0.596474 -2.955100 0.361567 32 1 0 -0.741534 -3.786513 1.051352 33 6 0 0.319847 -3.118521 -0.609002 34 6 0 1.096811 -4.402636 -0.726059 35 1 0 2.179707 -4.233140 -0.759303 36 1 0 0.889695 -5.078951 0.105201 37 1 0 0.842106 -4.924220 -1.655446 38 6 0 -1.497120 -1.779354 0.593071 39 1 0 -1.451346 -1.499029 1.653289 40 1 0 -1.172675 -0.901024 0.027466 41 6 0 -2.971076 -2.048650 0.217682 42 1 0 -3.018803 -2.313804 -0.842543 43 1 0 -3.338377 -2.914386 0.780470 44 6 0 -3.825554 -0.834493 0.495801 45 6 0 -4.038969 0.054221 -0.487778 46 1 0 -3.622371 -0.157869 -1.470998 47 6 0 -4.332539 -0.706071 1.902395 48 1 0 -5.081736 -1.479578 2.104680 49 1 0 -3.523771 -0.861407 2.624231 50 1 0 -4.783251 0.262444 2.117559 51 6 0 -4.765643 1.343990 -0.383645 52 1 0 -5.422907 1.512261 -1.236217 53 1 0 -5.339591 1.451568 0.533568 54 17 0 -3.596806 2.745088 -0.410394 55 7 0 2.580691 5.148483 -0.183883 56 1 0 3.196357 5.604219 0.481945 57 1 0 2.883260 5.451202 -1.103900 58 1 0 1.658215 5.546884 -0.040473 59 1 0 2.355658 2.921454 0.667651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387657 0.1586068 0.1121323 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.4303336159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000073 0.000043 0.000006 Rot= 1.000000 -0.000036 0.000007 0.000034 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) = -1298.96966354 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 0.12375246D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89399263D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025824 0.000038927 -0.000020553 2 6 -0.000015463 0.000035399 -0.000056840 3 6 0.000007329 -0.000054544 0.000056896 4 6 -0.000076335 -0.000010109 -0.000028321 5 6 -0.000025001 -0.000012407 0.000004514 6 6 0.000035784 0.000012011 -0.000019806 7 1 -0.000026584 0.000005350 0.000005004 8 1 -0.000039644 0.000005454 0.000003947 9 1 0.000007136 -0.000014033 0.000012380 10 1 -0.000001914 0.000007280 -0.000000582 11 1 0.000030267 -0.000003010 -0.000000765 12 1 -0.000028724 0.000004506 0.000000163 13 6 0.000065218 0.000086197 -0.000023570 14 1 -0.000001213 -0.000009333 0.000003008 15 1 0.000002423 0.000000480 0.000000479 16 1 0.000006499 0.000002347 -0.000002655 17 6 0.000053839 -0.000017223 0.000017011 18 1 0.000002556 0.000001278 0.000000184 19 1 0.000000451 -0.000009559 0.000002031 20 1 -0.000012999 0.000005276 -0.000009078 21 6 -0.000005122 -0.000321843 0.000193429 22 1 0.000124783 0.000353525 -0.000078788 23 1 -0.000037470 -0.000031697 0.000121906 24 1 -0.000280839 -0.000069760 -0.000263413 25 6 -0.000035654 0.000037834 -0.000044170 26 1 -0.000002987 -0.000002955 0.000006879 27 1 -0.000002443 0.000006490 -0.000001597 28 6 -0.000015404 0.000010696 -0.000005807 29 1 0.000003086 -0.000001373 0.000001873 30 1 0.000001638 0.000001156 0.000001853 31 6 0.000031742 0.000008399 0.000024149 32 1 0.000000764 0.000001467 -0.000001268 33 6 0.000018742 0.000016932 0.000012055 34 6 0.000036200 0.000020987 0.000011276 35 1 -0.000002724 -0.000001565 -0.000002955 36 1 0.000002173 0.000003571 -0.000004477 37 1 0.000003131 0.000002455 0.000005398 38 6 0.000015645 -0.000002008 0.000023975 39 1 0.000000176 -0.000000450 0.000000090 40 1 0.000000328 0.000000479 0.000000399 41 6 0.000020192 -0.000013979 0.000018103 42 1 0.000000311 0.000000133 0.000000628 43 1 0.000000253 -0.000000191 0.000000366 44 6 0.000010316 -0.000019250 0.000011877 45 6 0.000010730 -0.000021588 0.000009705 46 1 -0.000000014 -0.000000022 0.000000530 47 6 0.000002320 -0.000020650 0.000008147 48 1 -0.000000700 -0.000001229 0.000000379 49 1 0.000000494 -0.000000057 0.000000592 50 1 -0.000000730 0.000000746 0.000000281 51 6 0.000003049 -0.000025721 0.000003214 52 1 0.000000245 -0.000000277 0.000000295 53 1 -0.000000152 -0.000000356 0.000000066 54 17 -0.000014087 -0.000058049 0.000007919 55 7 0.000057687 0.000106203 0.000098964 56 1 -0.000078890 -0.000044716 -0.000076541 57 1 0.000002276 0.000005691 -0.000012792 58 1 0.000110542 -0.000044465 -0.000012307 59 1 0.000010946 0.000031150 -0.000003681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353525 RMS 0.000056927 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 = 0.18768 NET REACTION COORDINATE UP TO THIS POINT = 3.17867 # 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 2.258841 1.144882 -0.499781 2 6 0 1.936481 -0.471913 -0.233114 3 6 0 2.843078 -0.809308 0.838342 4 6 0 2.573886 -0.239300 2.157058 5 6 0 2.916295 1.289509 1.967845 6 6 0 2.092090 1.870626 0.838156 7 1 0 0.926399 -0.403979 0.180592 8 1 0 1.517018 -0.310175 2.423705 9 1 0 3.196535 -0.669373 2.943086 10 1 0 2.694562 1.772547 2.922749 11 1 0 3.989986 1.406897 1.794908 12 1 0 1.032251 1.863423 1.119891 13 6 0 1.191682 1.637944 -1.476702 14 1 0 1.324642 2.717612 -1.593078 15 1 0 1.282370 1.188569 -2.466925 16 1 0 0.179952 1.465131 -1.101591 17 6 0 3.648187 1.349365 -1.097635 18 1 0 3.788323 0.769282 -2.013278 19 1 0 3.758612 2.405133 -1.358017 20 1 0 4.460339 1.099065 -0.410745 21 6 0 4.100636 -1.540408 0.629084 22 1 0 3.854733 -2.603505 0.790998 23 1 0 4.494171 -1.461093 -0.384153 24 1 0 4.856962 -1.283343 1.372652 25 6 0 1.941694 -1.341516 -1.498257 26 1 0 2.118986 -0.728438 -2.384089 27 1 0 2.757902 -2.067392 -1.473779 28 6 0 0.606126 -2.088576 -1.676677 29 1 0 -0.202829 -1.356988 -1.747119 30 1 0 0.642503 -2.594813 -2.648418 31 6 0 -0.593521 -2.954284 0.363882 32 1 0 -0.736308 -3.785207 1.054732 33 6 0 0.321481 -3.117320 -0.608061 34 6 0 1.100164 -4.400374 -0.725227 35 1 0 2.182714 -4.229297 -0.760886 36 1 0 0.895659 -5.076162 0.107073 37 1 0 0.844462 -4.923292 -1.653556 38 6 0 -1.495540 -1.779560 0.595349 39 1 0 -1.450293 -1.499316 1.655597 40 1 0 -1.171923 -0.900819 0.029913 41 6 0 -2.969185 -2.050104 0.219506 42 1 0 -3.016343 -2.315509 -0.840683 43 1 0 -3.336071 -2.915973 0.782348 44 6 0 -3.824567 -0.836425 0.497025 45 6 0 -4.038041 0.051991 -0.486813 46 1 0 -3.620900 -0.160041 -1.469818 47 6 0 -4.332274 -0.708033 1.903360 48 1 0 -5.081142 -1.481916 2.105440 49 1 0 -3.523757 -0.862769 2.625610 50 1 0 -4.783636 0.260275 2.118122 51 6 0 -4.765432 1.341411 -0.383263 52 1 0 -5.422561 1.509091 -1.236058 53 1 0 -5.339677 1.448980 0.533765 54 17 0 -3.597294 2.743075 -0.410141 55 7 0 2.587507 5.150327 -0.184086 56 1 0 3.201477 5.607297 0.482014 57 1 0 2.890448 5.453168 -1.103955 58 1 0 1.664423 5.546989 -0.041771 59 1 0 2.363419 2.922877 0.667737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387264 0.1586754 0.1121723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.6032268635 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000073 0.000082 -0.000014 Rot= 1.000000 -0.000030 0.000006 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96967866 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 0.12431260D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89472866D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026817 0.000008456 -0.000019466 2 6 -0.000039419 0.000048069 0.000007921 3 6 -0.000148230 0.000026206 -0.000069995 4 6 -0.000121221 0.000002003 0.000018984 5 6 0.000002215 -0.000034151 -0.000014877 6 6 0.000028943 0.000032329 0.000009991 7 1 0.000041634 -0.000001293 -0.000013774 8 1 0.000074299 0.000003487 -0.000016107 9 1 -0.000038143 0.000029117 -0.000036531 10 1 0.000002357 -0.000009274 0.000000383 11 1 -0.000060801 -0.000008724 0.000006051 12 1 0.000051960 0.000001269 -0.000005518 13 6 0.000065835 0.000072764 -0.000025858 14 1 0.000008299 0.000007076 0.000000659 15 1 0.000004405 0.000006055 -0.000001114 16 1 0.000003763 0.000007546 -0.000002939 17 6 0.000027465 -0.000026355 0.000004101 18 1 -0.000002097 -0.000003226 -0.000000326 19 1 0.000007886 0.000001369 0.000002186 20 1 0.000007944 -0.000008832 0.000009606 21 6 -0.000164160 0.000096371 -0.000084191 22 1 -0.000084963 -0.000196406 0.000038568 23 1 0.000016997 0.000010614 -0.000053214 24 1 0.000140801 0.000028318 0.000146882 25 6 -0.000041019 0.000044666 -0.000040308 26 1 -0.000008399 -0.000003954 0.000005758 27 1 -0.000010188 0.000011557 -0.000005484 28 6 -0.000023041 0.000003275 -0.000002494 29 1 0.000001596 -0.000006700 0.000001582 30 1 -0.000001037 -0.000000616 0.000001135 31 6 0.000028238 0.000008495 0.000026999 32 1 0.000004553 0.000004935 -0.000000695 33 6 0.000020229 0.000015327 0.000003243 34 6 0.000027554 0.000034709 0.000005919 35 1 0.000014876 0.000006589 -0.000002068 36 1 0.000001641 -0.000005955 0.000014867 37 1 -0.000003740 -0.000004177 -0.000009076 38 6 0.000016088 -0.000003338 0.000022853 39 1 0.000000468 -0.000000486 0.000001353 40 1 0.000000486 -0.000001983 0.000002058 41 6 0.000018677 -0.000014818 0.000018808 42 1 0.000001633 -0.000000796 0.000001455 43 1 0.000001373 -0.000000385 0.000000972 44 6 0.000010253 -0.000019439 0.000012083 45 6 0.000009943 -0.000022414 0.000010168 46 1 0.000000958 -0.000001077 0.000000729 47 6 0.000002317 -0.000019583 0.000011226 48 1 0.000001420 -0.000000334 0.000000311 49 1 -0.000001657 -0.000000420 -0.000000611 50 1 0.000000704 -0.000003317 -0.000000263 51 6 0.000003085 -0.000025806 0.000003452 52 1 0.000000830 -0.000001993 0.000000411 53 1 0.000000193 -0.000001557 -0.000000198 54 17 -0.000013825 -0.000059829 0.000007887 55 7 0.000111992 -0.000072358 -0.000111388 56 1 0.000091908 0.000051074 0.000087436 57 1 0.000005379 -0.000004555 0.000005416 58 1 -0.000117372 0.000050375 0.000015313 59 1 -0.000008703 -0.000047899 0.000009727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196406 RMS 0.000041497 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 = 0.18816 NET REACTION COORDINATE UP TO THIS POINT = 3.36682 # 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 2.261229 1.147232 -0.501184 2 6 0 1.933086 -0.468149 -0.236342 3 6 0 2.835795 -0.809898 0.837087 4 6 0 2.565870 -0.239656 2.155546 5 6 0 2.914459 1.287721 1.967855 6 6 0 2.094504 1.872434 0.837095 7 1 0 0.922457 -0.397084 0.175227 8 1 0 1.508449 -0.306788 2.420029 9 1 0 3.185233 -0.672335 2.942512 10 1 0 2.692909 1.770983 2.922681 11 1 0 3.988728 1.401197 1.796835 12 1 0 1.034265 1.868293 1.116896 13 6 0 1.197517 1.645402 -1.479374 14 1 0 1.334049 2.724944 -1.593203 15 1 0 1.288848 1.197830 -2.470351 16 1 0 0.184460 1.474845 -1.106702 17 6 0 3.652311 1.347178 -1.096550 18 1 0 3.791506 0.767350 -2.012517 19 1 0 3.767345 2.402805 -1.355780 20 1 0 4.462443 1.092920 -0.408577 21 6 0 4.090867 -1.546234 0.630803 22 1 0 3.837730 -2.609124 0.787693 23 1 0 4.489195 -1.465525 -0.380667 24 1 0 4.845784 -1.296099 1.378959 25 6 0 1.937829 -1.337237 -1.501767 26 1 0 2.110603 -0.723053 -2.387709 27 1 0 2.756507 -2.060422 -1.480050 28 6 0 0.603942 -2.088084 -1.677239 29 1 0 -0.206902 -1.358560 -1.747437 30 1 0 0.640179 -2.595389 -2.648428 31 6 0 -0.590494 -2.953451 0.366366 32 1 0 -0.730836 -3.783794 1.058421 33 6 0 0.323145 -3.116133 -0.606994 34 6 0 1.103543 -4.398113 -0.724323 35 1 0 2.185788 -4.225177 -0.764508 36 1 0 0.903231 -5.072693 0.110165 37 1 0 0.845235 -4.923283 -1.650774 38 6 0 -1.493964 -1.779788 0.597702 39 1 0 -1.449311 -1.499607 1.657979 40 1 0 -1.171134 -0.900650 0.032456 41 6 0 -2.967285 -2.051579 0.221331 42 1 0 -3.013820 -2.317254 -0.838820 43 1 0 -3.333783 -2.917570 0.784226 44 6 0 -3.823568 -0.838360 0.498213 45 6 0 -4.037045 0.049774 -0.485882 46 1 0 -3.619310 -0.162201 -1.468650 47 6 0 -4.332034 -0.710004 1.904276 48 1 0 -5.080524 -1.484303 2.106151 49 1 0 -3.523778 -0.864085 2.626956 50 1 0 -4.784102 0.258065 2.118613 51 6 0 -4.765153 1.338852 -0.382940 52 1 0 -5.422118 1.505912 -1.235986 53 1 0 -5.339737 1.446388 0.533879 54 17 0 -3.597740 2.741092 -0.409900 55 7 0 2.594016 5.151994 -0.184444 56 1 0 3.210469 5.606367 0.481618 57 1 0 2.896812 5.454980 -1.104302 58 1 0 1.672093 5.551536 -0.040494 59 1 0 2.369109 2.923864 0.668032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386905 0.1587468 0.1122133 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.7825859788 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000081 0.000053 0.000006 Rot= 1.000000 -0.000034 0.000008 0.000033 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) = -1298.96969487 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 0.12469173D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89576702D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028700 0.000045026 -0.000025034 2 6 -0.000023956 0.000037915 -0.000062938 3 6 -0.000019034 -0.000047069 0.000026606 4 6 -0.000058576 -0.000012610 -0.000045634 5 6 -0.000031768 -0.000009015 0.000004147 6 6 0.000033741 0.000007388 -0.000024468 7 1 -0.000025386 0.000010778 0.000000135 8 1 -0.000078186 0.000007664 0.000005775 9 1 0.000014253 -0.000030953 0.000034213 10 1 -0.000003347 0.000006211 -0.000000291 11 1 0.000042580 -0.000005691 0.000000049 12 1 -0.000037139 0.000009051 -0.000000780 13 6 0.000067414 0.000098677 -0.000018165 14 1 -0.000001204 -0.000023277 0.000005238 15 1 0.000007410 0.000005199 0.000001066 16 1 0.000023467 0.000010182 -0.000007117 17 6 0.000068023 -0.000005553 0.000028445 18 1 0.000007131 0.000002884 0.000001447 19 1 -0.000002512 -0.000040513 0.000010135 20 1 -0.000033001 0.000010115 -0.000026033 21 6 -0.000075045 -0.000201541 0.000108329 22 1 0.000059688 0.000189036 -0.000041396 23 1 -0.000026054 -0.000021226 0.000058930 24 1 -0.000150998 -0.000036584 -0.000128758 25 6 -0.000035036 0.000041197 -0.000054670 26 1 -0.000009800 -0.000008339 0.000014839 27 1 -0.000014429 0.000018051 -0.000005496 28 6 -0.000019326 0.000007773 -0.000004313 29 1 0.000002341 -0.000005552 0.000002356 30 1 0.000000120 0.000000627 0.000001602 31 6 0.000035826 0.000006023 0.000029578 32 1 0.000004610 0.000008167 -0.000004125 33 6 0.000020939 0.000018558 0.000017861 34 6 0.000076411 -0.000017319 0.000020594 35 1 -0.000071657 -0.000017082 -0.000001181 36 1 0.000017995 0.000047733 -0.000061882 37 1 0.000022197 0.000018269 0.000048114 38 6 0.000017437 -0.000003693 0.000027949 39 1 0.000000345 -0.000000454 0.000001423 40 1 0.000000790 0.000000517 0.000001284 41 6 0.000022761 -0.000015346 0.000020401 42 1 0.000001719 -0.000000773 0.000001622 43 1 0.000001446 -0.000000881 0.000001193 44 6 0.000012087 -0.000021488 0.000013257 45 6 0.000012033 -0.000024146 0.000010280 46 1 0.000000828 -0.000001110 0.000001065 47 6 0.000003085 -0.000021960 0.000010638 48 1 0.000000844 -0.000001067 0.000000451 49 1 -0.000000888 -0.000000597 0.000000266 50 1 0.000000005 -0.000002368 0.000000041 51 6 0.000003544 -0.000028850 0.000002987 52 1 0.000000793 -0.000001966 0.000000518 53 1 -0.000000001 -0.000001615 -0.000000036 54 17 -0.000014575 -0.000064453 0.000007764 55 7 0.000056919 0.000121108 0.000111117 56 1 -0.000088685 -0.000052097 -0.000090876 57 1 0.000002672 0.000007042 -0.000007191 58 1 0.000132082 -0.000050202 -0.000016685 59 1 0.000018365 0.000040196 -0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201541 RMS 0.000042316 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 = 0.18957 NET REACTION COORDINATE UP TO THIS POINT = 3.55640 # 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 2.263899 1.149750 -0.502669 2 6 0 1.929553 -0.464453 -0.239538 3 6 0 2.827968 -0.811031 0.836243 4 6 0 2.556792 -0.240525 2.154293 5 6 0 2.913258 1.285500 1.967832 6 6 0 2.097919 1.874707 0.835880 7 1 0 0.918030 -0.389709 0.169404 8 1 0 1.497961 -0.302462 2.415542 9 1 0 3.171823 -0.676678 2.943043 10 1 0 2.692289 1.769432 2.922472 11 1 0 3.988571 1.393849 1.798829 12 1 0 1.036975 1.875035 1.113698 13 6 0 1.203230 1.652587 -1.481764 14 1 0 1.342669 2.731937 -1.593221 15 1 0 1.295128 1.206747 -2.473464 16 1 0 0.189134 1.483841 -1.111204 17 6 0 3.656438 1.345076 -1.096043 18 1 0 3.795112 0.764683 -2.011732 19 1 0 3.775215 2.400188 -1.355281 20 1 0 4.464614 1.088349 -0.406877 21 6 0 4.080998 -1.551478 0.632562 22 1 0 3.824946 -2.613350 0.787514 23 1 0 4.482309 -1.470853 -0.377601 24 1 0 4.834319 -1.304032 1.382569 25 6 0 1.934054 -1.333038 -1.505219 26 1 0 2.102531 -0.717838 -2.391233 27 1 0 2.755063 -2.053611 -1.486039 28 6 0 0.601844 -2.087540 -1.677802 29 1 0 -0.210827 -1.360013 -1.747664 30 1 0 0.637891 -2.595831 -2.648475 31 6 0 -0.587541 -2.952670 0.368672 32 1 0 -0.725662 -3.782533 1.061721 33 6 0 0.324809 -3.114963 -0.606028 34 6 0 1.106930 -4.395874 -0.723407 35 1 0 2.188652 -4.221678 -0.763708 36 1 0 0.907559 -5.070553 0.110805 37 1 0 0.849477 -4.921445 -1.649592 38 6 0 -1.492341 -1.780022 0.600048 39 1 0 -1.448233 -1.500018 1.660383 40 1 0 -1.170300 -0.900436 0.035056 41 6 0 -2.965342 -2.053013 0.223165 42 1 0 -3.011266 -2.318923 -0.836955 43 1 0 -3.331456 -2.919142 0.786086 44 6 0 -3.822522 -0.840268 0.499436 45 6 0 -4.036037 0.047568 -0.484922 46 1 0 -3.617732 -0.164352 -1.467461 47 6 0 -4.331732 -0.711956 1.905231 48 1 0 -5.079833 -1.486681 2.106907 49 1 0 -3.523728 -0.865370 2.628336 50 1 0 -4.784521 0.255869 2.119148 51 6 0 -4.764885 1.336286 -0.382587 52 1 0 -5.421693 1.502728 -1.235874 53 1 0 -5.339793 1.443797 0.534032 54 17 0 -3.598205 2.739120 -0.409650 55 7 0 2.600574 5.153793 -0.184691 56 1 0 3.215025 5.609458 0.481848 57 1 0 2.904060 5.456943 -1.104278 58 1 0 1.677980 5.551510 -0.042197 59 1 0 2.377273 2.925258 0.668085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386517 0.1588180 0.1122545 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.9611989718 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000064 0.000074 -0.000011 Rot= 1.000000 -0.000027 0.000010 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96971251 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 0.12496922D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89680334D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027969 0.000009354 -0.000022056 2 6 -0.000045520 0.000056744 0.000005670 3 6 -0.000147634 0.000022473 -0.000051125 4 6 -0.000159522 0.000001782 0.000042118 5 6 0.000004834 -0.000044308 -0.000017084 6 6 0.000032523 0.000040359 0.000017294 7 1 0.000038746 -0.000000860 -0.000014592 8 1 0.000119072 0.000004475 -0.000021776 9 1 -0.000062608 0.000051961 -0.000071276 10 1 0.000002886 -0.000010682 0.000000320 11 1 -0.000082999 -0.000011283 0.000007118 12 1 0.000072379 0.000000426 -0.000008015 13 6 0.000077891 0.000078655 -0.000036125 14 1 0.000013587 0.000017448 -0.000000248 15 1 0.000005326 0.000009134 -0.000001317 16 1 -0.000005455 0.000008466 -0.000002903 17 6 0.000019828 -0.000040026 -0.000005120 18 1 -0.000004469 -0.000005447 -0.000000690 19 1 0.000016738 0.000023562 -0.000003050 20 1 0.000025781 -0.000017368 0.000026210 21 6 -0.000147691 0.000024737 -0.000038634 22 1 -0.000056415 -0.000119882 0.000018961 23 1 0.000003437 0.000003593 -0.000021796 24 1 0.000070210 0.000010328 0.000081966 25 6 -0.000046826 0.000049650 -0.000044294 26 1 -0.000010810 -0.000001556 0.000005755 27 1 -0.000007367 0.000012197 -0.000007178 28 6 -0.000022684 0.000007200 -0.000004039 29 1 0.000001553 -0.000005798 0.000001621 30 1 -0.000001413 -0.000000630 0.000001535 31 6 0.000032550 0.000010838 0.000028851 32 1 0.000005103 0.000000643 0.000003574 33 6 0.000021473 0.000014120 -0.000003233 34 6 -0.000031891 0.000108740 -0.000005154 35 1 0.000135625 0.000039139 -0.000009230 36 1 -0.000016220 -0.000076232 0.000117569 37 1 -0.000036242 -0.000033309 -0.000083086 38 6 0.000019415 -0.000002460 0.000026402 39 1 0.000000934 -0.000000779 0.000001746 40 1 0.000000626 -0.000001773 0.000003066 41 6 0.000022216 -0.000017148 0.000021147 42 1 0.000002119 -0.000001178 0.000001890 43 1 0.000001881 -0.000000966 0.000001454 44 6 0.000012388 -0.000022078 0.000013660 45 6 0.000012162 -0.000025384 0.000011081 46 1 0.000001266 -0.000001582 0.000001148 47 6 0.000003231 -0.000022452 0.000011414 48 1 0.000001058 -0.000001508 0.000000608 49 1 -0.000000871 -0.000000866 0.000000386 50 1 0.000000199 -0.000002930 0.000000053 51 6 0.000004038 -0.000029640 0.000003189 52 1 0.000000986 -0.000002801 0.000000578 53 1 0.000000098 -0.000002211 -0.000000095 54 17 -0.000014753 -0.000067367 0.000007741 55 7 0.000120437 -0.000072484 -0.000116151 56 1 0.000096752 0.000052958 0.000090409 57 1 0.000007510 -0.000004169 0.000005290 58 1 -0.000120251 0.000052741 0.000016027 59 1 -0.000013187 -0.000064567 0.000012416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159522 RMS 0.000043585 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 = 0.18951 NET REACTION COORDINATE UP TO THIS POINT = 3.74590 # 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 2.266198 1.152006 -0.503957 2 6 0 1.926043 -0.460776 -0.242630 3 6 0 2.820673 -0.811674 0.834971 4 6 0 2.549140 -0.240765 2.152772 5 6 0 2.911264 1.283765 1.967882 6 6 0 2.100101 1.876334 0.834946 7 1 0 0.914020 -0.382844 0.164216 8 1 0 1.490114 -0.299352 2.412376 9 1 0 3.161298 -0.679159 2.942063 10 1 0 2.690422 1.767850 2.922464 11 1 0 3.986992 1.388488 1.800715 12 1 0 1.038860 1.879457 1.110848 13 6 0 1.209150 1.660016 -1.484427 14 1 0 1.352342 2.739222 -1.593277 15 1 0 1.301811 1.216022 -2.476879 16 1 0 0.193636 1.493670 -1.116469 17 6 0 3.660516 1.342739 -1.094729 18 1 0 3.798069 0.762897 -2.010959 19 1 0 3.784253 2.397813 -1.352400 20 1 0 4.466622 1.081529 -0.404543 21 6 0 4.071146 -1.557269 0.633932 22 1 0 3.808834 -2.618663 0.784802 23 1 0 4.476504 -1.475885 -0.374653 24 1 0 4.823182 -1.315667 1.387560 25 6 0 1.930046 -1.328768 -1.508633 26 1 0 2.093874 -0.712375 -2.394681 27 1 0 2.753602 -2.046518 -1.492344 28 6 0 0.599642 -2.087202 -1.678349 29 1 0 -0.214986 -1.361852 -1.748121 30 1 0 0.635733 -2.596673 -2.648408 31 6 0 -0.584354 -2.951790 0.371361 32 1 0 -0.719801 -3.780942 1.065839 33 6 0 0.326544 -3.113807 -0.604826 34 6 0 1.110348 -4.393636 -0.722535 35 1 0 2.192018 -4.216820 -0.773266 36 1 0 0.919500 -5.065353 0.117098 37 1 0 0.845689 -4.923903 -1.644675 38 6 0 -1.490719 -1.780236 0.602420 39 1 0 -1.447303 -1.500223 1.662766 40 1 0 -1.169422 -0.900284 0.037599 41 6 0 -2.963380 -2.054452 0.224905 42 1 0 -3.008629 -2.320612 -0.835183 43 1 0 -3.329152 -2.920705 0.787844 44 6 0 -3.821459 -0.842151 0.500526 45 6 0 -4.034944 0.045431 -0.484074 46 1 0 -3.616019 -0.166414 -1.466368 47 6 0 -4.331472 -0.713899 1.906036 48 1 0 -5.079160 -1.489080 2.107490 49 1 0 -3.523743 -0.866618 2.629595 50 1 0 -4.785022 0.253663 2.119518 51 6 0 -4.764522 1.333802 -0.382346 52 1 0 -5.421164 1.499611 -1.235885 53 1 0 -5.339776 1.441263 0.534062 54 17 0 -3.598597 2.737244 -0.409481 55 7 0 2.606748 5.155407 -0.185036 56 1 0 3.223169 5.608569 0.481858 57 1 0 2.910666 5.458741 -1.104408 58 1 0 1.685178 5.555872 -0.041526 59 1 0 2.382453 2.926047 0.668546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386178 0.1588939 0.1122974 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.1508416564 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000082 0.000053 0.000002 Rot= 1.000000 -0.000029 0.000008 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96973091 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 0.12570943D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89772360D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035721 0.000053164 -0.000026560 2 6 -0.000036191 0.000041592 -0.000077377 3 6 -0.000045295 -0.000047030 0.000006655 4 6 -0.000043488 -0.000011346 -0.000086256 5 6 -0.000043797 -0.000002821 0.000008212 6 6 0.000039985 0.000005834 -0.000037917 7 1 -0.000025752 0.000011772 -0.000000126 8 1 -0.000143601 0.000008423 0.000012297 9 1 0.000043262 -0.000065322 0.000082601 10 1 -0.000004668 0.000008312 -0.000000350 11 1 0.000073536 -0.000004854 -0.000000664 12 1 -0.000062939 0.000012473 0.000000811 13 6 0.000076815 0.000119435 -0.000016930 14 1 -0.000003146 -0.000031697 0.000006785 15 1 0.000008871 0.000004929 0.000000558 16 1 0.000035260 0.000012582 -0.000009478 17 6 0.000092705 0.000000307 0.000043678 18 1 0.000011098 0.000005047 0.000002429 19 1 -0.000009313 -0.000067260 0.000016961 20 1 -0.000052948 0.000017783 -0.000044284 21 6 -0.000126557 -0.000164055 0.000080085 22 1 0.000032206 0.000125114 -0.000025844 23 1 -0.000012134 -0.000014425 0.000025458 24 1 -0.000093056 -0.000025907 -0.000072703 25 6 -0.000043094 0.000049437 -0.000064724 26 1 -0.000012131 -0.000010315 0.000015559 27 1 -0.000020440 0.000022557 -0.000006974 28 6 -0.000027619 0.000003259 -0.000003008 29 1 0.000001572 -0.000008807 0.000003007 30 1 0.000000556 0.000000870 0.000001379 31 6 0.000045412 0.000006416 0.000042266 32 1 0.000007089 0.000017949 -0.000010830 33 6 0.000028620 0.000029085 0.000042093 34 6 0.000246650 -0.000193783 0.000055715 35 1 -0.000373668 -0.000096795 0.000014083 36 1 0.000069333 0.000226907 -0.000319928 37 1 0.000106447 0.000094313 0.000239814 38 6 0.000021336 -0.000006305 0.000035566 39 1 0.000000168 -0.000000267 0.000001738 40 1 0.000001367 0.000000710 0.000000894 41 6 0.000029183 -0.000017258 0.000024509 42 1 0.000002241 -0.000000815 0.000001710 43 1 0.000001783 -0.000000983 0.000001307 44 6 0.000015769 -0.000025625 0.000015237 45 6 0.000016013 -0.000028340 0.000011676 46 1 0.000001176 -0.000001167 0.000001048 47 6 0.000004332 -0.000026551 0.000011572 48 1 0.000000880 -0.000001341 0.000000292 49 1 -0.000000833 -0.000000746 0.000000271 50 1 0.000000002 -0.000002489 -0.000000119 51 6 0.000005398 -0.000034079 0.000003149 52 1 0.000000945 -0.000002180 0.000000364 53 1 0.000000180 -0.000001769 -0.000000168 54 17 -0.000016555 -0.000074902 0.000007660 55 7 0.000071275 0.000114614 0.000098538 56 1 -0.000079625 -0.000047660 -0.000081597 57 1 0.000003961 0.000006553 -0.000007871 58 1 0.000119263 -0.000044066 -0.000014111 59 1 0.000026439 0.000061527 -0.000008161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373668 RMS 0.000066673 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 = 0.18967 NET REACTION COORDINATE UP TO THIS POINT = 3.93557 # 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 2.268809 1.154439 -0.505433 2 6 0 1.922733 -0.457130 -0.245836 3 6 0 2.813129 -0.812685 0.834068 4 6 0 2.540160 -0.241591 2.151463 5 6 0 2.910156 1.281620 1.967829 6 6 0 2.103487 1.878585 0.833721 7 1 0 0.909876 -0.375678 0.158465 8 1 0 1.479504 -0.294806 2.407458 9 1 0 3.147666 -0.683683 2.942822 10 1 0 2.689858 1.766346 2.922231 11 1 0 3.986944 1.381235 1.802686 12 1 0 1.041539 1.886209 1.107694 13 6 0 1.214798 1.667063 -1.486760 14 1 0 1.360812 2.746079 -1.593086 15 1 0 1.308149 1.224932 -2.479985 16 1 0 0.198283 1.502441 -1.120970 17 6 0 3.664501 1.340688 -1.094249 18 1 0 3.801624 0.760325 -2.010211 19 1 0 3.791817 2.395187 -1.351907 20 1 0 4.468645 1.077134 -0.402927 21 6 0 4.061490 -1.562483 0.635674 22 1 0 3.795279 -2.623050 0.783452 23 1 0 4.470369 -1.480513 -0.371447 24 1 0 4.811819 -1.324801 1.391986 25 6 0 1.926431 -1.324646 -1.512072 26 1 0 2.085783 -0.707231 -2.398198 27 1 0 2.752286 -2.039772 -1.498463 28 6 0 0.597658 -2.086621 -1.678737 29 1 0 -0.218737 -1.363199 -1.747946 30 1 0 0.633349 -2.596922 -2.648358 31 6 0 -0.581571 -2.951082 0.373502 32 1 0 -0.715137 -3.779865 1.068685 33 6 0 0.328172 -3.112702 -0.603891 34 6 0 1.113630 -4.391530 -0.721381 35 1 0 2.194150 -4.214940 -0.762615 36 1 0 0.916625 -5.066030 0.112506 37 1 0 0.857400 -4.918227 -1.646596 38 6 0 -1.489052 -1.780454 0.604832 39 1 0 -1.446149 -1.500818 1.665289 40 1 0 -1.168473 -0.899984 0.040415 41 6 0 -2.961379 -2.055801 0.226753 42 1 0 -3.005965 -2.322175 -0.833310 43 1 0 -3.326778 -2.922217 0.789678 44 6 0 -3.820372 -0.844001 0.501762 45 6 0 -4.033881 0.043284 -0.483102 46 1 0 -3.614338 -0.168500 -1.465148 47 6 0 -4.331158 -0.715850 1.906994 48 1 0 -5.078359 -1.491559 2.108238 49 1 0 -3.523671 -0.867810 2.630987 50 1 0 -4.785556 0.251407 2.120058 51 6 0 -4.764244 1.331267 -0.382002 52 1 0 -5.420739 1.496402 -1.235788 53 1 0 -5.339826 1.438679 0.534204 54 17 0 -3.599116 2.735349 -0.409267 55 7 0 2.612797 5.157142 -0.185460 56 1 0 3.229138 5.610267 0.481254 57 1 0 2.916519 5.460561 -1.104886 58 1 0 1.691354 5.557369 -0.041754 59 1 0 2.390524 2.927428 0.668505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385792 0.1589644 0.1123369 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.3304331341 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000061 0.000067 -0.000004 Rot= 1.000000 -0.000025 0.000014 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96974955 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 0.12531580D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89888322D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036536 0.000018059 -0.000030593 2 6 -0.000046406 0.000071559 -0.000003553 3 6 -0.000153535 0.000009958 -0.000034899 4 6 -0.000211376 -0.000008505 0.000070975 5 6 0.000005195 -0.000062019 -0.000015781 6 6 0.000041677 0.000044624 0.000020205 7 1 0.000037150 -0.000003260 -0.000012466 8 1 0.000169336 0.000001741 -0.000025383 9 1 -0.000084280 0.000080781 -0.000111042 10 1 0.000004054 -0.000010725 0.000000424 11 1 -0.000098171 -0.000010231 0.000006511 12 1 0.000083848 -0.000002717 -0.000007491 13 6 0.000105077 0.000106380 -0.000045032 14 1 0.000008452 0.000008244 0.000001240 15 1 0.000004424 0.000007306 0.000004376 16 1 -0.000006512 0.000005925 -0.000001130 17 6 0.000030436 -0.000051209 -0.000003126 18 1 -0.000005721 -0.000006174 -0.000001626 19 1 0.000017037 0.000030073 -0.000005999 20 1 0.000027210 -0.000016457 0.000028477 21 6 -0.000143436 -0.000056470 0.000006829 22 1 -0.000017220 -0.000020484 -0.000000909 23 1 -0.000009462 -0.000006323 0.000021578 24 1 -0.000008903 -0.000006552 0.000006128 25 6 -0.000054787 0.000066990 -0.000063510 26 1 -0.000008286 -0.000009653 0.000017659 27 1 -0.000010629 0.000013553 -0.000003728 28 6 -0.000024177 0.000015655 -0.000007640 29 1 0.000005270 -0.000002135 0.000001477 30 1 -0.000002065 -0.000001063 0.000002185 31 6 0.000038499 0.000014753 0.000027128 32 1 0.000000061 -0.000013793 0.000011875 33 6 0.000019493 0.000005394 -0.000036747 34 6 -0.000301169 0.000419592 -0.000059870 35 1 0.000645725 0.000174892 -0.000031357 36 1 -0.000104735 -0.000383953 0.000553653 37 1 -0.000174215 -0.000159676 -0.000405370 38 6 0.000025612 0.000000574 0.000032824 39 1 0.000000920 -0.000001404 0.000000629 40 1 -0.000000507 -0.000001982 0.000003304 41 6 0.000027175 -0.000020679 0.000024662 42 1 0.000001009 -0.000000227 0.000001428 43 1 0.000000997 -0.000000129 0.000000562 44 6 0.000015874 -0.000025652 0.000016555 45 6 0.000016492 -0.000029283 0.000013085 46 1 0.000000641 -0.000000506 0.000001096 47 6 0.000002808 -0.000027288 0.000013641 48 1 0.000001578 -0.000000019 0.000000335 49 1 -0.000001560 -0.000000115 -0.000000390 50 1 0.000000606 -0.000003201 -0.000000334 51 6 0.000005855 -0.000035270 0.000002682 52 1 0.000001227 -0.000001624 0.000000871 53 1 0.000000090 -0.000001159 -0.000000148 54 17 -0.000017928 -0.000079124 0.000007759 55 7 0.000119791 0.000007167 -0.000035207 56 1 0.000026530 0.000014413 0.000020263 57 1 0.000001677 -0.000000801 0.000007441 58 1 -0.000026455 0.000012174 0.000001883 59 1 -0.000016827 -0.000069942 0.000013596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645725 RMS 0.000097517 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 = 0.18839 NET REACTION COORDINATE UP TO THIS POINT = 4.12396 # 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 2.271203 1.156579 -0.506654 2 6 0 1.919290 -0.453600 -0.248739 3 6 0 2.805880 -0.813408 0.832972 4 6 0 2.532385 -0.241943 2.150081 5 6 0 2.908471 1.279686 1.967908 6 6 0 2.106133 1.880269 0.832815 7 1 0 0.905904 -0.368853 0.153397 8 1 0 1.471485 -0.291574 2.404233 9 1 0 3.136787 -0.686298 2.942081 10 1 0 2.688511 1.764729 2.922221 11 1 0 3.985730 1.375290 1.804554 12 1 0 1.043875 1.891274 1.104932 13 6 0 1.220577 1.674075 -1.489115 14 1 0 1.369940 2.752914 -1.592851 15 1 0 1.314729 1.233832 -2.483089 16 1 0 0.202811 1.511573 -1.125771 17 6 0 3.668452 1.338245 -1.093244 18 1 0 3.804675 0.757799 -2.009311 19 1 0 3.800254 2.392456 -1.350170 20 1 0 4.470608 1.071162 -0.400828 21 6 0 4.051916 -1.567700 0.637059 22 1 0 3.780895 -2.627515 0.781767 23 1 0 4.464260 -1.485504 -0.368593 24 1 0 4.800765 -1.334441 1.396165 25 6 0 1.922482 -1.320537 -1.515279 26 1 0 2.077294 -0.702010 -2.401381 27 1 0 2.750824 -2.032812 -1.504461 28 6 0 0.595534 -2.086401 -1.679248 29 1 0 -0.222774 -1.365138 -1.748423 30 1 0 0.631374 -2.597855 -2.648266 31 6 0 -0.578553 -2.950420 0.376074 32 1 0 -0.709360 -3.778494 1.072735 33 6 0 0.329839 -3.111691 -0.602714 34 6 0 1.117351 -4.389201 -0.720550 35 1 0 2.198610 -4.208231 -0.777744 36 1 0 0.933333 -5.059594 0.122395 37 1 0 0.849720 -4.922908 -1.640233 38 6 0 -1.487587 -1.780856 0.607076 39 1 0 -1.445373 -1.501315 1.667573 40 1 0 -1.167625 -0.900005 0.042930 41 6 0 -2.959597 -2.057191 0.228315 42 1 0 -3.003528 -2.323715 -0.831737 43 1 0 -3.324769 -2.923730 0.791183 44 6 0 -3.819362 -0.845759 0.502767 45 6 0 -4.032808 0.041333 -0.482292 46 1 0 -3.612677 -0.170366 -1.464107 47 6 0 -4.330912 -0.717708 1.907734 48 1 0 -5.077609 -1.493947 2.108791 49 1 0 -3.523661 -0.868896 2.632154 50 1 0 -4.786156 0.249236 2.120379 51 6 0 -4.763871 1.328980 -0.381753 52 1 0 -5.420223 1.493492 -1.235768 53 1 0 -5.339770 1.436328 0.534261 54 17 0 -3.599500 2.733679 -0.409109 55 7 0 2.618480 5.158715 -0.185812 56 1 0 3.234000 5.612047 0.481444 57 1 0 2.922979 5.462305 -1.104919 58 1 0 1.696807 5.558571 -0.042967 59 1 0 2.396773 2.928171 0.668928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385457 0.1590359 0.1123773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.5026497808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000075 0.000056 -0.000009 Rot= 1.000000 -0.000020 0.000006 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) = -1298.96977077 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 0.12633312D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89991212D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045961 0.000042668 -0.000028369 2 6 -0.000064954 0.000064248 -0.000062260 3 6 -0.000127162 -0.000018752 -0.000022387 4 6 -0.000108082 0.000002874 -0.000070016 5 6 -0.000033846 -0.000020837 -0.000004002 6 6 0.000056840 0.000033007 -0.000019367 7 1 -0.000000360 0.000002712 -0.000000863 8 1 -0.000070507 0.000009959 0.000005832 9 1 0.000029025 -0.000038009 0.000050009 10 1 -0.000002130 0.000001059 0.000000421 11 1 0.000016001 -0.000003737 0.000002274 12 1 -0.000011133 0.000003742 -0.000001707 13 6 0.000106535 0.000135255 -0.000039178 14 1 0.000001754 -0.000009119 0.000002446 15 1 0.000003229 0.000002166 0.000001024 16 1 0.000010518 0.000005293 -0.000004042 17 6 0.000077279 -0.000035688 0.000023113 18 1 -0.000001584 0.000002484 0.000001384 19 1 -0.000002412 -0.000021250 0.000009783 20 1 -0.000009303 0.000001063 -0.000005668 21 6 -0.000184550 -0.000100189 0.000028067 22 1 -0.000007470 -0.000000241 -0.000004521 23 1 0.000003141 -0.000000847 -0.000005208 24 1 0.000001374 -0.000005466 0.000005657 25 6 -0.000065326 0.000064811 -0.000065873 26 1 -0.000008324 -0.000004183 0.000007136 27 1 -0.000012662 0.000012875 -0.000005617 28 6 -0.000037245 -0.000000777 -0.000003638 29 1 0.000001773 -0.000010015 0.000002238 30 1 0.000002812 0.000000388 0.000000104 31 6 0.000055910 0.000007031 0.000060377 32 1 0.000006652 0.000024500 -0.000015544 33 6 0.000047238 0.000033651 0.000072778 34 6 0.000478429 -0.000370976 0.000119876 35 1 -0.000724126 -0.000201052 0.000025826 36 1 0.000119698 0.000448813 -0.000619901 37 1 0.000181074 0.000167276 0.000438990 38 6 0.000026166 -0.000011704 0.000044663 39 1 -0.000000775 0.000000415 -0.000000263 40 1 0.000001530 0.000000305 -0.000001276 41 6 0.000035360 -0.000022626 0.000029173 42 1 0.000000170 -0.000000205 -0.000000410 43 1 -0.000000372 -0.000000801 -0.000000081 44 6 0.000019505 -0.000031084 0.000017732 45 6 0.000021601 -0.000033779 0.000014422 46 1 0.000000390 0.000000263 -0.000000277 47 6 0.000005083 -0.000033687 0.000013349 48 1 0.000000536 0.000000342 -0.000000520 49 1 -0.000000952 0.000000224 -0.000000937 50 1 0.000000159 -0.000001137 -0.000000741 51 6 0.000008528 -0.000040296 0.000004229 52 1 0.000000557 0.000000229 -0.000000041 53 1 0.000000440 0.000000163 -0.000000324 54 17 -0.000020297 -0.000088768 0.000007893 55 7 0.000140307 -0.000022046 -0.000072654 56 1 0.000054009 0.000026552 0.000054540 57 1 0.000002590 -0.000003195 0.000001095 58 1 -0.000071880 0.000033364 0.000009763 59 1 0.000003277 0.000002730 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724126 RMS 0.000107409 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 = 0.18695 NET REACTION COORDINATE UP TO THIS POINT = 4.31091 # 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 2.273643 1.158902 -0.508010 2 6 0 1.915862 -0.449889 -0.251907 3 6 0 2.798440 -0.814202 0.831828 4 6 0 2.524282 -0.242355 2.148621 5 6 0 2.906870 1.277868 1.967882 6 6 0 2.108710 1.882068 0.831793 7 1 0 0.901844 -0.361847 0.147937 8 1 0 1.462505 -0.287594 2.400329 9 1 0 3.125056 -0.689690 2.941836 10 1 0 2.687164 1.763232 2.922095 11 1 0 3.984778 1.369327 1.806415 12 1 0 1.046021 1.896273 1.102016 13 6 0 1.226539 1.681397 -1.491705 14 1 0 1.379397 2.760011 -1.592972 15 1 0 1.321415 1.242840 -2.486345 16 1 0 0.207499 1.521193 -1.130807 17 6 0 3.672524 1.336015 -1.092133 18 1 0 3.807652 0.756211 -2.008777 19 1 0 3.808918 2.390095 -1.347461 20 1 0 4.472636 1.064724 -0.398830 21 6 0 4.041990 -1.573362 0.638417 22 1 0 3.765759 -2.632488 0.779206 23 1 0 4.458139 -1.490349 -0.365673 24 1 0 4.789379 -1.345290 1.400662 25 6 0 1.918715 -1.316318 -1.518695 26 1 0 2.068987 -0.696721 -2.404818 27 1 0 2.749388 -2.025901 -1.510629 28 6 0 0.593544 -2.085891 -1.679648 29 1 0 -0.226639 -1.366717 -1.748477 30 1 0 0.629182 -2.598400 -2.648107 31 6 0 -0.575373 -2.949427 0.378596 32 1 0 -0.704059 -3.776963 1.076211 33 6 0 0.331706 -3.110426 -0.601547 34 6 0 1.120263 -4.387240 -0.719494 35 1 0 2.200081 -4.207410 -0.771639 36 1 0 0.932587 -5.058484 0.119540 37 1 0 0.857166 -4.919145 -1.640129 38 6 0 -1.485778 -1.780915 0.609564 39 1 0 -1.444262 -1.501527 1.670112 40 1 0 -1.166600 -0.899609 0.045690 41 6 0 -2.957418 -2.058563 0.230113 42 1 0 -3.000613 -2.325286 -0.829923 43 1 0 -3.322217 -2.925288 0.792931 44 6 0 -3.818179 -0.847664 0.503915 45 6 0 -4.031639 0.039161 -0.481385 46 1 0 -3.610863 -0.172412 -1.462955 47 6 0 -4.330578 -0.719723 1.908580 48 1 0 -5.076907 -1.496386 2.109347 49 1 0 -3.523640 -0.870273 2.633478 50 1 0 -4.786553 0.246967 2.120804 51 6 0 -4.763518 1.326407 -0.381450 52 1 0 -5.419743 1.490250 -1.235695 53 1 0 -5.339736 1.433699 0.534371 54 17 0 -3.599984 2.731764 -0.408947 55 7 0 2.624204 5.160380 -0.186402 56 1 0 3.241576 5.611038 0.481322 57 1 0 2.929157 5.464346 -1.105224 58 1 0 1.703588 5.562886 -0.042523 59 1 0 2.402683 2.929159 0.669249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385118 0.1591135 0.1124202 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.7099371535 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000063 0.000052 0.000003 Rot= 1.000000 -0.000027 0.000014 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96979487 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 0.12615736D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90093128D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047376 0.000051646 -0.000029568 2 6 -0.000039891 0.000065904 -0.000053742 3 6 -0.000115305 -0.000031868 -0.000024339 4 6 -0.000150559 -0.000018282 -0.000019961 5 6 -0.000029896 -0.000041507 0.000003944 6 6 0.000053465 0.000011939 -0.000023352 7 1 0.000005554 0.000004341 -0.000005309 8 1 -0.000007350 0.000000892 -0.000003488 9 1 -0.000009717 -0.000000975 0.000002033 10 1 -0.000000614 0.000002298 -0.000000221 11 1 0.000014306 -0.000006138 0.000001095 12 1 -0.000025621 0.000007868 0.000001754 13 6 0.000116131 0.000146021 -0.000021221 14 1 -0.000003056 -0.000026487 0.000007239 15 1 0.000006224 0.000000176 -0.000003577 16 1 0.000031426 0.000007787 -0.000005847 17 6 0.000105028 -0.000018910 0.000049548 18 1 0.000012891 0.000005163 0.000002166 19 1 -0.000008084 -0.000060200 0.000011861 20 1 -0.000055375 0.000018305 -0.000044724 21 6 -0.000185438 -0.000145981 0.000055653 22 1 0.000020670 0.000078743 -0.000015203 23 1 -0.000010222 -0.000010226 0.000023736 24 1 -0.000061384 -0.000013536 -0.000042990 25 6 -0.000069129 0.000077984 -0.000076455 26 1 -0.000006747 -0.000010253 0.000012834 27 1 -0.000010473 0.000013437 -0.000001976 28 6 -0.000035981 0.000013287 -0.000003304 29 1 0.000006997 -0.000004906 0.000003816 30 1 -0.000000430 0.000001575 0.000004107 31 6 0.000054139 0.000019080 0.000035139 32 1 0.000000365 -0.000003098 0.000001106 33 6 0.000015681 0.000031496 -0.000020763 34 6 -0.000229081 0.000273403 -0.000066930 35 1 0.000451932 0.000136780 -0.000029176 36 1 -0.000056704 -0.000287559 0.000395730 37 1 -0.000100516 -0.000095556 -0.000245543 38 6 0.000031827 0.000000466 0.000042064 39 1 0.000000646 -0.000000983 0.000001311 40 1 -0.000000271 -0.000001486 0.000002642 41 6 0.000038682 -0.000020749 0.000029581 42 1 0.000002090 0.000000448 0.000002004 43 1 0.000002178 0.000000850 0.000000747 44 6 0.000021736 -0.000031198 0.000018504 45 6 0.000021775 -0.000034456 0.000014162 46 1 0.000000817 -0.000000376 0.000001169 47 6 0.000005416 -0.000034039 0.000012086 48 1 -0.000000222 -0.000001878 0.000000287 49 1 0.000000094 -0.000000600 0.000000704 50 1 -0.000000364 -0.000000480 0.000000108 51 6 0.000007953 -0.000042131 0.000002641 52 1 0.000001062 -0.000001616 0.000000531 53 1 0.000000079 -0.000001218 -0.000000217 54 17 -0.000019406 -0.000092335 0.000008047 55 7 0.000101316 0.000124559 0.000099937 56 1 -0.000085237 -0.000046840 -0.000085454 57 1 0.000003721 0.000005887 -0.000009189 58 1 0.000117673 -0.000047713 -0.000012308 59 1 0.000017824 0.000033243 -0.000003428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451932 RMS 0.000074690 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 = 0.18694 NET REACTION COORDINATE UP TO THIS POINT = 4.49785 # 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 2.276277 1.161190 -0.509317 2 6 0 1.912337 -0.446248 -0.255025 3 6 0 2.790674 -0.815152 0.830791 4 6 0 2.515345 -0.243190 2.147279 5 6 0 2.905437 1.275517 1.967996 6 6 0 2.112014 1.884129 0.830745 7 1 0 0.897658 -0.354670 0.142395 8 1 0 1.452507 -0.283672 2.395991 9 1 0 3.111975 -0.693729 2.942013 10 1 0 2.686252 1.761447 2.922057 11 1 0 3.984225 1.362027 1.808579 12 1 0 1.048687 1.902857 1.098953 13 6 0 1.232338 1.688196 -1.493866 14 1 0 1.387718 2.766576 -1.592503 15 1 0 1.328044 1.251532 -2.489276 16 1 0 0.212385 1.529447 -1.135173 17 6 0 3.676440 1.333809 -1.091487 18 1 0 3.811556 0.752929 -2.007442 19 1 0 3.815941 2.387040 -1.347577 20 1 0 4.474489 1.061139 -0.396823 21 6 0 4.032144 -1.578179 0.639873 22 1 0 3.752518 -2.636436 0.777950 23 1 0 4.451642 -1.494790 -0.362774 24 1 0 4.777787 -1.353497 1.404559 25 6 0 1.914751 -1.312177 -1.522048 26 1 0 2.060613 -0.691681 -2.408211 27 1 0 2.747796 -2.018969 -1.516544 28 6 0 0.591389 -2.085576 -1.680123 29 1 0 -0.230659 -1.368531 -1.748727 30 1 0 0.627036 -2.599150 -2.648013 31 6 0 -0.572276 -2.948587 0.381189 32 1 0 -0.698517 -3.775499 1.080007 33 6 0 0.333332 -3.109342 -0.600417 34 6 0 1.123773 -4.384987 -0.718614 35 1 0 2.203774 -4.201695 -0.780728 36 1 0 0.944784 -5.053883 0.125851 37 1 0 0.854237 -4.921345 -1.635669 38 6 0 -1.484072 -1.781104 0.612013 39 1 0 -1.443262 -1.501885 1.672618 40 1 0 -1.165561 -0.899377 0.048439 41 6 0 -2.955332 -2.059875 0.231811 42 1 0 -2.997775 -2.326733 -0.828223 43 1 0 -3.319848 -2.926770 0.794532 44 6 0 -3.817005 -0.849465 0.504987 45 6 0 -4.030454 0.037098 -0.480555 46 1 0 -3.609039 -0.174363 -1.461876 47 6 0 -4.330262 -0.721635 1.909348 48 1 0 -5.076326 -1.498638 2.109776 49 1 0 -3.523671 -0.871692 2.634731 50 1 0 -4.786840 0.244852 2.121195 51 6 0 -4.763120 1.323953 -0.381229 52 1 0 -5.419167 1.487165 -1.235732 53 1 0 -5.339696 1.431185 0.534373 54 17 0 -3.600368 2.729932 -0.408775 55 7 0 2.630241 5.162072 -0.186679 56 1 0 3.246095 5.614237 0.480946 57 1 0 2.934920 5.466246 -1.105546 58 1 0 1.708940 5.562454 -0.043352 59 1 0 2.410775 2.930263 0.669503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384824 0.1591905 0.1124649 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.9080135736 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000062 0.000067 -0.000014 Rot= 1.000000 -0.000020 0.000009 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) = -1298.96981986 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 0.12662142D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90226649D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036274 0.000009431 -0.000030581 2 6 -0.000072487 0.000079492 -0.000019337 3 6 -0.000193117 0.000016783 -0.000037468 4 6 -0.000204774 0.000003323 0.000025365 5 6 -0.000009165 -0.000052446 -0.000022374 6 6 0.000050315 0.000066320 0.000022391 7 1 0.000023342 0.000002045 -0.000010882 8 1 0.000107104 0.000005682 -0.000016782 9 1 -0.000058288 0.000052144 -0.000075291 10 1 0.000001869 -0.000011039 0.000000531 11 1 -0.000091645 -0.000009631 0.000005986 12 1 0.000097101 -0.000004712 -0.000010155 13 6 0.000115816 0.000104889 -0.000066384 14 1 0.000019952 0.000043899 -0.000004019 15 1 0.000004553 0.000012378 0.000004751 16 1 -0.000034164 0.000005923 -0.000000522 17 6 -0.000005225 -0.000091791 -0.000027888 18 1 -0.000017026 -0.000016834 -0.000004149 19 1 0.000035308 0.000103226 -0.000018083 20 1 0.000090846 -0.000043942 0.000082280 21 6 -0.000163006 -0.000036937 -0.000018987 22 1 -0.000042766 -0.000091977 0.000009080 23 1 -0.000006201 0.000000760 0.000005814 24 1 0.000035812 0.000000315 0.000041281 25 6 -0.000073172 0.000069554 -0.000056790 26 1 -0.000010286 0.000005675 -0.000001608 27 1 -0.000003925 0.000006231 -0.000008899 28 6 -0.000033443 0.000005032 -0.000006260 29 1 -0.000002154 -0.000005872 0.000000770 30 1 -0.000000605 -0.000001864 -0.000000107 31 6 0.000059111 0.000016771 0.000049836 32 1 0.000008902 0.000006855 0.000000753 33 6 0.000042502 0.000018936 0.000048790 34 6 0.000281785 -0.000136141 0.000086861 35 1 -0.000342024 -0.000096493 0.000013740 36 1 0.000056551 0.000226354 -0.000296746 37 1 0.000072160 0.000067840 0.000185029 38 6 0.000028808 -0.000004063 0.000044212 39 1 0.000000390 -0.000000696 0.000001693 40 1 0.000001331 -0.000000400 0.000002200 41 6 0.000037036 -0.000023198 0.000031002 42 1 0.000001975 -0.000001192 0.000001573 43 1 0.000001313 -0.000001521 0.000001240 44 6 0.000021060 -0.000031754 0.000018453 45 6 0.000022181 -0.000036094 0.000014990 46 1 0.000001415 -0.000001297 0.000001056 47 6 0.000006151 -0.000034210 0.000012455 48 1 -0.000000126 -0.000002718 0.000000355 49 1 0.000000525 -0.000001079 0.000001239 50 1 -0.000000882 -0.000000698 0.000000220 51 6 0.000008575 -0.000043043 0.000003333 52 1 0.000000991 -0.000002440 0.000000191 53 1 0.000000255 -0.000002077 -0.000000295 54 17 -0.000019114 -0.000093925 0.000008023 55 7 0.000153677 -0.000062977 -0.000125359 56 1 0.000101908 0.000054130 0.000090352 57 1 0.000002844 -0.000004378 0.000015705 58 1 -0.000120453 0.000052284 0.000011164 59 1 -0.000025691 -0.000088835 0.000016256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342024 RMS 0.000068066 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 = 0.18855 NET REACTION COORDINATE UP TO THIS POINT = 4.68641 # 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 2.278545 1.163389 -0.510613 2 6 0 1.908713 -0.442515 -0.258161 3 6 0 2.783165 -0.815799 0.829435 4 6 0 2.507765 -0.243317 2.145671 5 6 0 2.903278 1.273786 1.967965 6 6 0 2.113988 1.885514 0.829878 7 1 0 0.893548 -0.347679 0.137097 8 1 0 1.444961 -0.280546 2.393133 9 1 0 3.101796 -0.695885 2.940654 10 1 0 2.684221 1.759823 2.921988 11 1 0 3.982306 1.356841 1.810267 12 1 0 1.050549 1.906520 1.096231 13 6 0 1.238538 1.695834 -1.496679 14 1 0 1.398202 2.774000 -1.592858 15 1 0 1.334982 1.260792 -2.492695 16 1 0 0.216977 1.540040 -1.140732 17 6 0 3.680628 1.331160 -1.089919 18 1 0 3.813818 0.751799 -2.007171 19 1 0 3.826266 2.384791 -1.342997 20 1 0 4.476560 1.052137 -0.394512 21 6 0 4.022018 -1.583975 0.640982 22 1 0 3.736817 -2.641510 0.775792 23 1 0 4.445064 -1.500448 -0.360162 24 1 0 4.766447 -1.364298 1.408518 25 6 0 1.910706 -1.307883 -1.525468 26 1 0 2.051919 -0.686245 -2.411605 27 1 0 2.746141 -2.011909 -1.522858 28 6 0 0.589209 -2.085087 -1.680551 29 1 0 -0.234778 -1.370218 -1.748816 30 1 0 0.624710 -2.599761 -2.647858 31 6 0 -0.568940 -2.947580 0.383904 32 1 0 -0.692703 -3.773878 1.083907 33 6 0 0.335206 -3.108054 -0.599191 34 6 0 1.127023 -4.382785 -0.717640 35 1 0 2.206060 -4.199188 -0.780405 36 1 0 0.948895 -5.051134 0.126313 37 1 0 0.857672 -4.919730 -1.633836 38 6 0 -1.482227 -1.781206 0.614628 39 1 0 -1.442182 -1.502184 1.675297 40 1 0 -1.164471 -0.899002 0.051389 41 6 0 -2.953099 -2.061249 0.233643 42 1 0 -2.994751 -2.328306 -0.826375 43 1 0 -3.317291 -2.928316 0.796300 44 6 0 -3.815759 -0.851350 0.506118 45 6 0 -4.029176 0.034934 -0.479684 46 1 0 -3.607073 -0.176421 -1.460735 47 6 0 -4.329927 -0.723618 1.910155 48 1 0 -5.075623 -1.501060 2.110270 49 1 0 -3.523675 -0.873029 2.636055 50 1 0 -4.787256 0.242616 2.121558 51 6 0 -4.762664 1.321389 -0.381016 52 1 0 -5.418529 1.483914 -1.235793 53 1 0 -5.339618 1.428558 0.534354 54 17 0 -3.600752 2.728034 -0.408637 55 7 0 2.636033 5.163656 -0.187221 56 1 0 3.253137 5.613838 0.481008 57 1 0 2.941370 5.468210 -1.105716 58 1 0 1.715402 5.566054 -0.043430 59 1 0 2.415235 2.930788 0.670183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384574 0.1592736 0.1125120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.1390464684 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000072 0.000047 0.000005 Rot= 1.000000 -0.000027 0.000013 0.000030 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96984605 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 0.12687133D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90315292D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062698 0.000083619 -0.000028012 2 6 -0.000044671 0.000059116 -0.000091272 3 6 -0.000076542 -0.000057870 -0.000020067 4 6 -0.000064084 -0.000011371 -0.000121209 5 6 -0.000059858 -0.000011652 0.000014354 6 6 0.000059386 -0.000012394 -0.000056986 7 1 -0.000015233 0.000012125 -0.000004289 8 1 -0.000186691 0.000013680 0.000012827 9 1 0.000058804 -0.000093032 0.000121561 10 1 -0.000005838 0.000009594 -0.000000321 11 1 0.000100635 -0.000010076 0.000001115 12 1 -0.000112690 0.000023227 0.000004579 13 6 0.000110420 0.000180217 0.000000725 14 1 -0.000011576 -0.000073275 0.000011639 15 1 0.000012654 0.000002118 -0.000009721 16 1 0.000082681 0.000017548 -0.000014393 17 6 0.000197822 0.000046141 0.000103655 18 1 0.000030341 0.000022903 0.000009580 19 1 -0.000045370 -0.000208150 0.000046134 20 1 -0.000158414 0.000063604 -0.000136695 21 6 -0.000236906 -0.000166576 0.000066011 22 1 0.000025253 0.000101528 -0.000015334 23 1 -0.000006816 -0.000011238 -0.000002941 24 1 -0.000061862 -0.000013840 -0.000033261 25 6 -0.000068104 0.000079748 -0.000086731 26 1 -0.000012827 -0.000012691 0.000018055 27 1 -0.000020592 0.000024682 -0.000004696 28 6 -0.000041614 0.000007255 -0.000002129 29 1 0.000004856 -0.000008334 0.000003492 30 1 -0.000001316 0.000000587 0.000003575 31 6 0.000060196 0.000011972 0.000051045 32 1 0.000005366 0.000011617 -0.000006493 33 6 0.000026395 0.000031882 0.000000934 34 6 -0.000075005 0.000141862 -0.000028003 35 1 0.000199639 0.000062266 -0.000019104 36 1 -0.000017672 -0.000124563 0.000177936 37 1 -0.000037952 -0.000037173 -0.000096499 38 6 0.000034863 -0.000003608 0.000049050 39 1 0.000000978 -0.000000684 0.000001934 40 1 0.000000624 -0.000001058 0.000003425 41 6 0.000041907 -0.000022941 0.000032063 42 1 0.000003192 -0.000000810 0.000002472 43 1 0.000002837 -0.000000689 0.000001549 44 6 0.000023574 -0.000033329 0.000020225 45 6 0.000024114 -0.000037714 0.000015275 46 1 0.000001769 -0.000001423 0.000001453 47 6 0.000005796 -0.000035531 0.000015515 48 1 0.000001847 -0.000001029 0.000000309 49 1 -0.000001956 -0.000000783 -0.000000287 50 1 0.000000662 -0.000004465 -0.000000395 51 6 0.000008941 -0.000045894 0.000002590 52 1 0.000001488 -0.000002998 0.000000541 53 1 0.000000270 -0.000002367 -0.000000368 54 17 -0.000019934 -0.000099563 0.000007961 55 7 0.000109646 0.000099941 0.000071010 56 1 -0.000060620 -0.000036927 -0.000060321 57 1 0.000007588 0.000005507 -0.000012000 58 1 0.000089067 -0.000030056 -0.000007528 59 1 0.000047833 0.000101367 -0.000013538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236906 RMS 0.000063169 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 = 0.18905 NET REACTION COORDINATE UP TO THIS POINT = 4.87546 # 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 2.281326 1.165648 -0.511892 2 6 0 1.905272 -0.438892 -0.261355 3 6 0 2.775278 -0.816837 0.828453 4 6 0 2.498083 -0.244396 2.144326 5 6 0 2.902133 1.271231 1.968140 6 6 0 2.117785 1.887802 0.828772 7 1 0 0.889393 -0.340446 0.131339 8 1 0 1.433350 -0.275653 2.387500 9 1 0 3.086761 -0.701194 2.941804 10 1 0 2.683657 1.757958 2.921972 11 1 0 3.982328 1.348649 1.812722 12 1 0 1.053480 1.914265 1.093027 13 6 0 1.244307 1.702283 -1.498582 14 1 0 1.405741 2.780172 -1.591865 15 1 0 1.341816 1.269402 -2.495486 16 1 0 0.222141 1.547280 -1.144759 17 6 0 3.684333 1.329191 -1.089574 18 1 0 3.818546 0.747613 -2.005212 19 1 0 3.831235 2.381232 -1.345179 20 1 0 4.478196 1.051438 -0.392571 21 6 0 4.012180 -1.588457 0.642488 22 1 0 3.724073 -2.645166 0.774431 23 1 0 4.438583 -1.504244 -0.357237 24 1 0 4.754712 -1.371985 1.412581 25 6 0 1.906827 -1.303738 -1.528891 26 1 0 2.043576 -0.681238 -2.415047 27 1 0 2.744573 -2.004960 -1.528837 28 6 0 0.587147 -2.084750 -1.681003 29 1 0 -0.238693 -1.372021 -1.749018 30 1 0 0.622603 -2.600526 -2.647721 31 6 0 -0.565715 -2.946617 0.386527 32 1 0 -0.687080 -3.772280 1.087661 33 6 0 0.336943 -3.106882 -0.598042 34 6 0 1.130274 -4.380624 -0.716804 35 1 0 2.209099 -4.194810 -0.786598 36 1 0 0.958239 -5.047149 0.130621 37 1 0 0.856549 -4.920716 -1.630249 38 6 0 -1.480415 -1.781310 0.617154 39 1 0 -1.441104 -1.502483 1.677884 40 1 0 -1.163368 -0.898657 0.054236 41 6 0 -2.950895 -2.062551 0.235390 42 1 0 -2.991762 -2.329764 -0.824620 43 1 0 -3.314780 -2.929799 0.797954 44 6 0 -3.814521 -0.853168 0.507205 45 6 0 -4.027926 0.032842 -0.478850 46 1 0 -3.605145 -0.178394 -1.459637 47 6 0 -4.329579 -0.725549 1.910924 48 1 0 -5.074927 -1.503402 2.110720 49 1 0 -3.523671 -0.874351 2.637325 50 1 0 -4.787619 0.240437 2.121901 51 6 0 -4.762237 1.318888 -0.380823 52 1 0 -5.417901 1.480753 -1.235880 53 1 0 -5.339582 1.425983 0.534309 54 17 0 -3.601152 2.726188 -0.408470 55 7 0 2.641812 5.165312 -0.187563 56 1 0 3.258948 5.615206 0.480628 57 1 0 2.946970 5.470116 -1.106051 58 1 0 1.721316 5.567602 -0.043427 59 1 0 2.424572 2.932066 0.670226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384305 0.1593526 0.1125585 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.3469922733 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000054 0.000073 -0.000014 Rot= 1.000000 -0.000020 0.000010 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) = -1298.96987297 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 0.12688707D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90481485D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014388 -0.000019373 -0.000040718 2 6 -0.000083810 0.000092108 0.000000256 3 6 -0.000240575 0.000036236 -0.000034699 4 6 -0.000325236 -0.000016182 0.000147350 5 6 0.000013229 -0.000092697 -0.000023072 6 6 0.000038404 0.000088744 0.000049998 7 1 0.000033072 -0.000000487 -0.000014749 8 1 0.000310478 -0.000008394 -0.000039944 9 1 -0.000151405 0.000158066 -0.000219692 10 1 0.000005839 -0.000018244 0.000000691 11 1 -0.000173976 -0.000010592 0.000008142 12 1 0.000184873 -0.000016138 -0.000017412 13 6 0.000130526 0.000082253 -0.000101535 14 1 0.000034189 0.000092699 -0.000006463 15 1 0.000003776 0.000020363 0.000017022 16 1 -0.000084268 0.000005145 0.000002343 17 6 -0.000120618 -0.000182535 -0.000095581 18 1 -0.000036924 -0.000040290 -0.000011652 19 1 0.000093603 0.000293114 -0.000060419 20 1 0.000226444 -0.000107074 0.000203939 21 6 -0.000131469 -0.000037886 -0.000011858 22 1 -0.000049581 -0.000098609 0.000007188 23 1 -0.000013206 -0.000001636 0.000027542 24 1 0.000016627 -0.000007553 0.000021398 25 6 -0.000076940 0.000075043 -0.000061606 26 1 -0.000012259 0.000006490 -0.000000293 27 1 -0.000001487 0.000007159 -0.000012171 28 6 -0.000033128 0.000010447 -0.000008884 29 1 -0.000003248 -0.000003511 0.000001088 30 1 -0.000001092 -0.000000517 0.000000983 31 6 0.000062411 0.000022769 0.000050559 32 1 0.000009245 0.000001832 0.000005557 33 6 0.000038513 0.000027673 0.000033991 34 6 0.000171850 -0.000050719 0.000045783 35 1 -0.000165562 -0.000042834 0.000007796 36 1 0.000033661 0.000108982 -0.000144640 37 1 0.000039494 0.000036917 0.000098693 38 6 0.000034116 -0.000001171 0.000047563 39 1 0.000001065 -0.000000983 0.000003166 40 1 0.000001852 -0.000000300 0.000003484 41 6 0.000043056 -0.000024517 0.000034677 42 1 0.000003388 -0.000001427 0.000002496 43 1 0.000002686 -0.000001509 0.000001902 44 6 0.000024538 -0.000034651 0.000020294 45 6 0.000025252 -0.000039235 0.000015745 46 1 0.000002048 -0.000002052 0.000001676 47 6 0.000006539 -0.000036667 0.000014446 48 1 0.000001042 -0.000002737 0.000000623 49 1 -0.000000499 -0.000001373 0.000001156 50 1 -0.000000345 -0.000003087 0.000000265 51 6 0.000009667 -0.000047606 0.000002546 52 1 0.000001238 -0.000003745 0.000000370 53 1 0.000000146 -0.000003107 -0.000000170 54 17 -0.000019786 -0.000102141 0.000008132 55 7 0.000134710 0.000026195 -0.000023009 56 1 0.000019689 0.000010380 0.000009277 57 1 0.000005836 0.000001323 0.000005250 58 1 -0.000005613 0.000004967 -0.000000668 59 1 -0.000046464 -0.000147325 0.000025852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325236 RMS 0.000076817 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 = 0.18901 NET REACTION COORDINATE UP TO THIS POINT = 5.06448 # 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 2.283354 1.167771 -0.513178 2 6 0 1.901585 -0.435227 -0.264382 3 6 0 2.767938 -0.817354 0.826974 4 6 0 2.491172 -0.244320 2.142663 5 6 0 2.899528 1.269571 1.968127 6 6 0 2.119319 1.888928 0.827989 7 1 0 0.885319 -0.333591 0.126287 8 1 0 1.427463 -0.273687 2.385798 9 1 0 3.078356 -0.702003 2.939368 10 1 0 2.681030 1.756249 2.921955 11 1 0 3.979653 1.344140 1.814348 12 1 0 1.055141 1.917191 1.090409 13 6 0 1.250488 1.710111 -1.501529 14 1 0 1.416814 2.787823 -1.592301 15 1 0 1.348793 1.278889 -2.499006 16 1 0 0.226424 1.558565 -1.150722 17 6 0 3.688580 1.326111 -1.087716 18 1 0 3.819811 0.747019 -2.005474 19 1 0 3.843740 2.379277 -1.338654 20 1 0 4.480287 1.039297 -0.390105 21 6 0 4.002219 -1.594154 0.643391 22 1 0 3.708619 -2.650001 0.772974 23 1 0 4.431793 -1.510570 -0.354945 24 1 0 4.743679 -1.382115 1.415830 25 6 0 1.902670 -1.299478 -1.532233 26 1 0 2.034598 -0.675743 -2.418305 27 1 0 2.742883 -1.997819 -1.535258 28 6 0 0.584914 -2.084339 -1.681406 29 1 0 -0.242877 -1.373812 -1.749062 30 1 0 0.620275 -2.601158 -2.647563 31 6 0 -0.562435 -2.945678 0.389229 32 1 0 -0.681222 -3.770674 1.091627 33 6 0 0.338727 -3.105688 -0.596841 34 6 0 1.133716 -4.378382 -0.715798 35 1 0 2.211751 -4.191325 -0.788223 36 1 0 0.964432 -5.044009 0.132377 37 1 0 0.858958 -4.919952 -1.627742 38 6 0 -1.478575 -1.781444 0.619777 39 1 0 -1.440018 -1.502888 1.680594 40 1 0 -1.162210 -0.898300 0.057263 41 6 0 -2.948660 -2.063874 0.237201 42 1 0 -2.988708 -2.331284 -0.822791 43 1 0 -3.312235 -2.931293 0.799692 44 6 0 -3.813257 -0.854993 0.508315 45 6 0 -4.026595 0.030751 -0.477997 46 1 0 -3.603088 -0.180389 -1.458494 47 6 0 -4.329255 -0.727520 1.911702 48 1 0 -5.074117 -1.505924 2.111188 49 1 0 -3.523675 -0.875569 2.638628 50 1 0 -4.788185 0.238140 2.122236 51 6 0 -4.761739 1.316388 -0.380648 52 1 0 -5.417209 1.477537 -1.235991 53 1 0 -5.339477 1.423398 0.534246 54 17 0 -3.601517 2.724388 -0.408354 55 7 0 2.647604 5.166868 -0.188035 56 1 0 3.263745 5.617076 0.480762 57 1 0 2.953593 5.471907 -1.106167 58 1 0 1.726801 5.568601 -0.044869 59 1 0 2.428276 2.932273 0.671138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384083 0.1594355 0.1126053 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.5795439616 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000078 0.000039 0.000006 Rot= 1.000000 -0.000024 0.000012 0.000026 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96990097 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 0.12738413D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90551914D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105554 0.000119434 -0.000022277 2 6 -0.000053989 0.000063941 -0.000123070 3 6 -0.000065223 -0.000074021 -0.000032114 4 6 0.000030466 0.000011819 -0.000262723 5 6 -0.000090082 0.000027049 0.000005812 6 6 0.000075778 -0.000011364 -0.000075057 7 1 -0.000022015 0.000012556 -0.000000583 8 1 -0.000402957 0.000034395 0.000035815 9 1 0.000154666 -0.000207079 0.000273484 10 1 -0.000010418 0.000016976 -0.000000404 11 1 0.000166011 -0.000007551 -0.000000971 12 1 -0.000169519 0.000031540 0.000008634 13 6 0.000127446 0.000234898 0.000017431 14 1 -0.000025006 -0.000125445 0.000013706 15 1 0.000014422 -0.000002357 -0.000015740 16 1 0.000131832 0.000020951 -0.000018130 17 6 0.000353945 0.000143080 0.000188971 18 1 0.000049450 0.000050795 0.000016797 19 1 -0.000114568 -0.000438675 0.000101017 20 1 -0.000314433 0.000136277 -0.000278331 21 6 -0.000304390 -0.000171409 0.000054654 22 1 0.000022762 0.000096185 -0.000014097 23 1 -0.000002122 -0.000010487 -0.000024494 24 1 -0.000037824 -0.000008958 -0.000007081 25 6 -0.000074740 0.000091158 -0.000107018 26 1 -0.000014394 -0.000022681 0.000030480 27 1 -0.000034923 0.000035136 -0.000003294 28 6 -0.000048131 0.000007305 -0.000003711 29 1 0.000007770 -0.000011054 0.000003490 30 1 -0.000001056 -0.000000468 0.000001941 31 6 0.000071436 0.000012497 0.000063595 32 1 0.000005188 0.000013946 -0.000008933 33 6 0.000039715 0.000026235 0.000017921 34 6 0.000015775 0.000104267 0.000013482 35 1 0.000086683 0.000026257 -0.000011483 36 1 -0.000007760 -0.000044887 0.000076168 37 1 -0.000020783 -0.000023265 -0.000053476 38 6 0.000039300 -0.000004855 0.000058900 39 1 0.000000412 -0.000000367 0.000000712 40 1 0.000000265 -0.000000696 0.000002385 41 6 0.000047984 -0.000026623 0.000036683 42 1 0.000001990 -0.000000408 0.000001665 43 1 0.000001690 -0.000000404 0.000000762 44 6 0.000027528 -0.000037527 0.000023062 45 6 0.000029566 -0.000042368 0.000017637 46 1 0.000001322 -0.000000477 0.000001067 47 6 0.000006256 -0.000041405 0.000017365 48 1 0.000002241 0.000000121 -0.000000115 49 1 -0.000002195 -0.000000018 -0.000000866 50 1 0.000000687 -0.000004330 -0.000000997 51 6 0.000011784 -0.000051658 0.000002535 52 1 0.000001610 -0.000001778 0.000000502 53 1 0.000000447 -0.000001271 -0.000000547 54 17 -0.000023606 -0.000111538 0.000007952 55 7 0.000160552 -0.000015167 -0.000074861 56 1 0.000055350 0.000023680 0.000053661 57 1 0.000004491 -0.000002136 0.000001617 58 1 -0.000066668 0.000035330 0.000008362 59 1 0.000054425 0.000126897 -0.000017890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438675 RMS 0.000092904 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 = 0.18807 NET REACTION COORDINATE UP TO THIS POINT = 5.25254 # 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 2.286216 1.169851 -0.514313 2 6 0 1.898285 -0.431670 -0.267567 3 6 0 2.760216 -0.818389 0.825978 4 6 0 2.481510 -0.245311 2.141252 5 6 0 2.898701 1.267205 1.968250 6 6 0 2.123053 1.891074 0.826984 7 1 0 0.881348 -0.326532 0.120583 8 1 0 1.415105 -0.267630 2.379223 9 1 0 3.062479 -0.708153 2.941216 10 1 0 2.680782 1.754579 2.921890 11 1 0 3.980013 1.336131 1.816629 12 1 0 1.058037 1.924421 1.087434 13 6 0 1.256463 1.716316 -1.503338 14 1 0 1.424540 2.793611 -1.591382 15 1 0 1.355869 1.287098 -2.501618 16 1 0 0.231899 1.565708 -1.154613 17 6 0 3.692081 1.324427 -1.087292 18 1 0 3.824777 0.743429 -2.003516 19 1 0 3.846960 2.375565 -1.340770 20 1 0 4.481773 1.040078 -0.388513 21 6 0 3.992336 -1.598817 0.644743 22 1 0 3.695280 -2.653882 0.770765 23 1 0 4.425318 -1.514234 -0.352157 24 1 0 4.731968 -1.390761 1.420037 25 6 0 1.898852 -1.295374 -1.535641 26 1 0 2.026330 -0.670825 -2.421662 27 1 0 2.741238 -1.990938 -1.541249 28 6 0 0.582913 -2.083958 -1.681807 29 1 0 -0.246699 -1.375564 -1.749139 30 1 0 0.618155 -2.601870 -2.647381 31 6 0 -0.559173 -2.944671 0.391856 32 1 0 -0.675559 -3.769035 1.095352 33 6 0 0.340535 -3.104458 -0.595660 34 6 0 1.136923 -4.376200 -0.714900 35 1 0 2.214573 -4.187567 -0.792203 36 1 0 0.971925 -5.040433 0.135483 37 1 0 0.859302 -4.920060 -1.624809 38 6 0 -1.476749 -1.781531 0.622337 39 1 0 -1.438962 -1.503225 1.683229 40 1 0 -1.161091 -0.897905 0.060199 41 6 0 -2.946435 -2.065157 0.238935 42 1 0 -2.985672 -2.332703 -0.821055 43 1 0 -3.309718 -2.932767 0.801307 44 6 0 -3.812006 -0.856797 0.509389 45 6 0 -4.025307 0.028693 -0.477163 46 1 0 -3.601087 -0.182303 -1.457386 47 6 0 -4.328922 -0.729464 1.912448 48 1 0 -5.073298 -1.508402 2.111648 49 1 0 -3.523664 -0.876725 2.639888 50 1 0 -4.788737 0.235875 2.122506 51 6 0 -4.761301 1.313908 -0.380467 52 1 0 -5.416568 1.474365 -1.236097 53 1 0 -5.339442 1.420832 0.534181 54 17 0 -3.601958 2.722593 -0.408207 55 7 0 2.652803 5.168418 -0.188601 56 1 0 3.270982 5.615562 0.480802 57 1 0 2.959468 5.473851 -1.106364 58 1 0 1.733206 5.573219 -0.044410 59 1 0 2.436951 2.933474 0.671188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383849 0.1595151 0.1126518 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.7972626771 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000048 0.000073 -0.000012 Rot= 1.000000 -0.000020 0.000011 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) = -1298.96993041 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 0.12864704D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90730540D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019044 -0.000019200 -0.000046611 2 6 -0.000086003 0.000102243 -0.000010708 3 6 -0.000261316 0.000024553 -0.000026111 4 6 -0.000454910 -0.000056479 0.000265600 5 6 0.000016655 -0.000151276 0.000013349 6 6 0.000049835 0.000060044 0.000029195 7 1 0.000029451 -0.000002012 -0.000011885 8 1 0.000489190 -0.000036919 -0.000056290 9 1 -0.000222698 0.000252299 -0.000339120 10 1 0.000010883 -0.000020955 0.000000646 11 1 -0.000171668 -0.000009553 0.000007630 12 1 0.000154622 -0.000016900 -0.000011920 13 6 0.000149618 0.000091546 -0.000099901 14 1 0.000035179 0.000109367 -0.000000847 15 1 -0.000000757 0.000011847 0.000010703 16 1 -0.000096640 -0.000003523 0.000004751 17 6 -0.000208290 -0.000270930 -0.000140406 18 1 -0.000036393 -0.000058247 -0.000014608 19 1 0.000146679 0.000464673 -0.000110516 20 1 0.000314040 -0.000156796 0.000292139 21 6 -0.000153151 -0.000109394 0.000039600 22 1 -0.000020157 -0.000023226 -0.000003564 23 1 -0.000009048 -0.000001492 0.000038943 24 1 -0.000033675 -0.000013626 -0.000028657 25 6 -0.000097590 0.000089846 -0.000063509 26 1 -0.000008339 0.000012373 -0.000010859 27 1 0.000014803 -0.000005406 -0.000010610 28 6 -0.000040971 0.000010014 -0.000008124 29 1 -0.000003051 -0.000000265 0.000000939 30 1 -0.000000207 0.000000106 0.000002054 31 6 0.000072545 0.000026823 0.000058666 32 1 0.000005281 0.000000710 0.000003957 33 6 0.000040363 0.000036174 0.000026670 34 6 0.000106402 0.000015056 0.000020354 35 1 -0.000049204 -0.000010959 -0.000000656 36 1 0.000015882 0.000030465 -0.000040232 37 1 0.000015262 0.000016997 0.000040854 38 6 0.000041840 -0.000000998 0.000057056 39 1 0.000000882 -0.000001098 0.000002157 40 1 0.000001538 -0.000000479 0.000002409 41 6 0.000051743 -0.000026878 0.000039483 42 1 0.000002448 -0.000000576 0.000001686 43 1 0.000001957 -0.000000972 0.000001215 44 6 0.000029255 -0.000039360 0.000023241 45 6 0.000031045 -0.000043829 0.000017698 46 1 0.000001334 -0.000001160 0.000001280 47 6 0.000006751 -0.000042644 0.000016375 48 1 0.000001167 -0.000001506 0.000000443 49 1 -0.000001251 -0.000000672 0.000000053 50 1 0.000000151 -0.000003202 -0.000000060 51 6 0.000012035 -0.000054380 0.000002139 52 1 0.000000991 -0.000002439 0.000000397 53 1 0.000000051 -0.000002084 -0.000000144 54 17 -0.000022654 -0.000114723 0.000008412 55 7 0.000122134 0.000156893 0.000125288 56 1 -0.000109483 -0.000057528 -0.000110341 57 1 0.000006605 0.000007360 -0.000011091 58 1 0.000152624 -0.000061651 -0.000014525 59 1 -0.000024741 -0.000096052 0.000015917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489190 RMS 0.000102130 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 = 0.18726 NET REACTION COORDINATE UP TO THIS POINT = 5.43980 # 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 2.288230 1.172123 -0.515712 2 6 0 1.894565 -0.427986 -0.270601 3 6 0 2.752679 -0.818970 0.824513 4 6 0 2.474185 -0.245563 2.139673 5 6 0 2.895838 1.265095 1.968404 6 6 0 2.125018 1.892543 0.826053 7 1 0 0.877208 -0.319494 0.115439 8 1 0 1.409350 -0.266778 2.377949 9 1 0 3.054035 -0.708629 2.938437 10 1 0 2.677928 1.752495 2.922008 11 1 0 3.977271 1.330720 1.818791 12 1 0 1.059860 1.929084 1.084386 13 6 0 1.262322 1.723862 -1.506063 14 1 0 1.434288 2.801113 -1.590950 15 1 0 1.362839 1.296844 -2.505172 16 1 0 0.236134 1.575579 -1.160348 17 6 0 3.696307 1.321213 -1.085759 18 1 0 3.826851 0.740947 -2.002883 19 1 0 3.859559 2.373196 -1.336629 20 1 0 4.483580 1.029168 -0.385394 21 6 0 3.982487 -1.603851 0.645639 22 1 0 3.681259 -2.657948 0.769750 23 1 0 4.418567 -1.519816 -0.349885 24 1 0 4.720693 -1.399139 1.422974 25 6 0 1.894706 -1.291113 -1.538974 26 1 0 2.017245 -0.665355 -2.424938 27 1 0 2.739671 -1.983678 -1.547655 28 6 0 0.580752 -2.083634 -1.682172 29 1 0 -0.250805 -1.377459 -1.749214 30 1 0 0.615966 -2.602636 -2.647156 31 6 0 -0.555858 -2.943712 0.394595 32 1 0 -0.669735 -3.767402 1.099314 33 6 0 0.342348 -3.103287 -0.594411 34 6 0 1.140324 -4.374011 -0.713924 35 1 0 2.217342 -4.183844 -0.795533 36 1 0 0.979324 -5.036983 0.138156 37 1 0 0.860402 -4.919931 -1.621824 38 6 0 -1.474861 -1.781640 0.624967 39 1 0 -1.437848 -1.503586 1.685938 40 1 0 -1.159871 -0.897539 0.063217 41 6 0 -2.944141 -2.066448 0.240717 42 1 0 -2.982542 -2.334152 -0.819265 43 1 0 -3.307128 -2.934249 0.802978 44 6 0 -3.810699 -0.858609 0.510481 45 6 0 -4.023942 0.026621 -0.476322 46 1 0 -3.598997 -0.184259 -1.456259 47 6 0 -4.328576 -0.731438 1.913200 48 1 0 -5.072496 -1.510896 2.112065 49 1 0 -3.523672 -0.877980 2.641176 50 1 0 -4.789247 0.233584 2.122816 51 6 0 -4.760788 1.311411 -0.380298 52 1 0 -5.415862 1.471159 -1.236210 53 1 0 -5.339321 1.418248 0.534113 54 17 0 -3.602317 2.720802 -0.408094 55 7 0 2.658826 5.170022 -0.188940 56 1 0 3.275234 5.618894 0.480324 57 1 0 2.965243 5.475661 -1.106746 58 1 0 1.738505 5.572449 -0.045423 59 1 0 2.442600 2.933897 0.671897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383648 0.1595976 0.1126993 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.0266431090 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000084 0.000042 0.000003 Rot= 1.000000 -0.000021 0.000011 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) = -1298.96996195 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 0.13144149D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90818686D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152067 0.000086066 -0.000032750 2 6 -0.000078954 0.000084347 -0.000098501 3 6 -0.000141128 -0.000038121 -0.000059080 4 6 0.000071658 0.000061306 -0.000359247 5 6 -0.000083292 0.000066468 -0.000056168 6 6 0.000069917 0.000066461 -0.000014197 7 1 0.000000821 0.000006492 -0.000003408 8 1 -0.000503005 0.000061671 0.000046838 9 1 0.000200403 -0.000259271 0.000337759 10 1 -0.000013207 0.000013908 0.000000088 11 1 0.000077631 -0.000002379 -0.000000963 12 1 -0.000027770 0.000012948 -0.000003079 13 6 0.000165045 0.000231810 -0.000042886 14 1 -0.000018083 -0.000087213 0.000000272 15 1 0.000013397 0.000010315 0.000012461 16 1 0.000070664 0.000020701 -0.000010403 17 6 0.000357454 0.000140961 0.000184656 18 1 0.000013731 0.000043020 0.000007014 19 1 -0.000130363 -0.000445907 0.000123357 20 1 -0.000268266 0.000134998 -0.000252123 21 6 -0.000290701 -0.000094935 -0.000018342 22 1 -0.000019442 -0.000023512 -0.000001029 23 1 -0.000008413 -0.000008821 -0.000008846 24 1 0.000026057 -0.000002661 0.000040684 25 6 -0.000081840 0.000105141 -0.000124155 26 1 -0.000010991 -0.000027956 0.000040082 27 1 -0.000048000 0.000038730 -0.000001286 28 6 -0.000049584 0.000010668 -0.000005603 29 1 0.000007936 -0.000011356 0.000003914 30 1 0.000000034 0.000000304 0.000002374 31 6 0.000080665 0.000021419 0.000069348 32 1 0.000005491 0.000009239 -0.000004404 33 6 0.000049192 0.000033946 0.000026905 34 6 0.000090526 0.000049978 0.000029172 35 1 -0.000018375 -0.000002001 -0.000001631 36 1 0.000007537 0.000015504 -0.000014167 37 1 0.000004143 0.000000429 0.000009226 38 6 0.000044117 -0.000003414 0.000064335 39 1 -0.000000117 -0.000000454 0.000000916 40 1 0.000000588 -0.000000950 0.000002294 41 6 0.000054873 -0.000029088 0.000041347 42 1 0.000001787 -0.000000283 0.000001522 43 1 0.000001324 -0.000000131 0.000000646 44 6 0.000031765 -0.000041442 0.000024908 45 6 0.000033923 -0.000046908 0.000019596 46 1 0.000001381 -0.000000327 0.000000793 47 6 0.000008315 -0.000046890 0.000016598 48 1 0.000000666 -0.000001357 -0.000000185 49 1 -0.000000485 -0.000000232 0.000000189 50 1 -0.000000463 -0.000001455 -0.000000481 51 6 0.000013963 -0.000056946 0.000002679 52 1 0.000001475 -0.000001435 0.000000246 53 1 0.000000578 -0.000000993 -0.000000561 54 17 -0.000025821 -0.000122672 0.000008248 55 7 0.000194517 -0.000081068 -0.000162040 56 1 0.000130662 0.000066502 0.000119425 57 1 0.000000596 -0.000005717 0.000016754 58 1 -0.000157623 0.000067018 0.000013052 59 1 -0.000008978 -0.000014457 0.000007839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503005 RMS 0.000099155 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 = 0.18690 NET REACTION COORDINATE UP TO THIS POINT = 5.62670 # 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 2.290972 1.173918 -0.516705 2 6 0 1.891178 -0.424378 -0.273802 3 6 0 2.745014 -0.819802 0.823373 4 6 0 2.465065 -0.246034 2.138053 5 6 0 2.895154 1.263194 1.968237 6 6 0 2.128040 1.893946 0.825365 7 1 0 0.873302 -0.312720 0.109882 8 1 0 1.397303 -0.259550 2.371244 9 1 0 3.038598 -0.714660 2.940153 10 1 0 2.677891 1.751150 2.921738 11 1 0 3.977240 1.323955 1.820111 12 1 0 1.062734 1.933220 1.082280 13 6 0 1.268682 1.730496 -1.508163 14 1 0 1.443878 2.807163 -1.591180 15 1 0 1.369916 1.304657 -2.507607 16 1 0 0.241453 1.584810 -1.164668 17 6 0 3.699820 1.319323 -1.084792 18 1 0 3.829819 0.739854 -2.002443 19 1 0 3.864097 2.370152 -1.334552 20 1 0 4.485457 1.026225 -0.384573 21 6 0 3.972349 -1.609053 0.646832 22 1 0 3.666298 -2.662478 0.766872 23 1 0 4.411901 -1.524147 -0.347162 24 1 0 4.709054 -1.409396 1.427240 25 6 0 1.890822 -1.287037 -1.542335 26 1 0 2.009273 -0.660644 -2.428171 27 1 0 2.737658 -1.977000 -1.553377 28 6 0 0.578692 -2.083127 -1.682588 29 1 0 -0.254671 -1.379086 -1.749198 30 1 0 0.613743 -2.603190 -2.646997 31 6 0 -0.552474 -2.942594 0.397285 32 1 0 -0.663856 -3.765647 1.103133 33 6 0 0.344212 -3.101931 -0.593236 34 6 0 1.143627 -4.371700 -0.712991 35 1 0 2.220072 -4.180226 -0.798209 36 1 0 0.985994 -5.033571 0.140500 37 1 0 0.861839 -4.919444 -1.619182 38 6 0 -1.472963 -1.781665 0.627611 39 1 0 -1.436769 -1.503907 1.688670 40 1 0 -1.158698 -0.897053 0.066277 41 6 0 -2.941820 -2.067719 0.242485 42 1 0 -2.979373 -2.335552 -0.817497 43 1 0 -3.304514 -2.935720 0.804612 44 6 0 -3.809386 -0.860422 0.511563 45 6 0 -4.022584 0.024548 -0.475484 46 1 0 -3.596898 -0.186171 -1.455137 47 6 0 -4.328231 -0.733408 1.913936 48 1 0 -5.071734 -1.513350 2.112453 49 1 0 -3.523693 -0.879250 2.642456 50 1 0 -4.789723 0.231321 2.123091 51 6 0 -4.760309 1.308900 -0.380126 52 1 0 -5.415176 1.467942 -1.236330 53 1 0 -5.339252 1.415646 0.534034 54 17 0 -3.602744 2.718993 -0.407954 55 7 0 2.663866 5.171497 -0.189624 56 1 0 3.281538 5.618201 0.480471 57 1 0 2.971149 5.477615 -1.106951 58 1 0 1.744180 5.576071 -0.045754 59 1 0 2.448196 2.934417 0.672559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383517 0.1596822 0.1127487 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.2839266944 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000029 0.000059 -0.000010 Rot= 1.000000 -0.000022 0.000012 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) = -1298.96999446 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 0.13354001D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90980098D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047474 0.000050331 -0.000024699 2 6 -0.000062143 0.000094701 -0.000057217 3 6 -0.000206859 -0.000025228 -0.000003685 4 6 -0.000537753 -0.000107167 0.000350945 5 6 -0.000017462 -0.000218047 0.000099053 6 6 0.000096097 -0.000061232 -0.000070117 7 1 -0.000005644 0.000009813 -0.000007209 8 1 0.000589423 -0.000064955 -0.000065782 9 1 -0.000257372 0.000299264 -0.000390760 10 1 0.000012551 -0.000018474 -0.000000147 11 1 -0.000035069 -0.000022682 0.000009170 12 1 -0.000094537 0.000016633 0.000009469 13 6 0.000127932 0.000144447 -0.000006571 14 1 0.000023678 0.000041228 0.000011779 15 1 0.000001212 -0.000009274 -0.000043985 16 1 0.000015738 -0.000001716 -0.000005522 17 6 -0.000099346 -0.000225736 -0.000084974 18 1 0.000021730 -0.000019282 0.000007819 19 1 0.000119976 0.000321446 -0.000100533 20 1 0.000159821 -0.000110871 0.000166411 21 6 -0.000239628 -0.000222823 0.000109119 22 1 0.000035120 0.000118640 -0.000017900 23 1 -0.000003143 -0.000005869 0.000025970 24 1 -0.000103555 -0.000020630 -0.000081363 25 6 -0.000130176 0.000094447 -0.000037393 26 1 -0.000009490 0.000039124 -0.000050075 27 1 0.000052987 -0.000029253 -0.000010692 28 6 -0.000054553 0.000006173 -0.000004014 29 1 -0.000004539 0.000000112 0.000000098 30 1 -0.000001512 -0.000001056 0.000001377 31 6 0.000084031 0.000026491 0.000063877 32 1 0.000005610 0.000006187 -0.000001172 33 6 0.000041467 0.000034858 0.000029497 34 6 0.000066551 0.000066285 0.000018676 35 1 0.000025346 0.000009188 -0.000007813 36 1 0.000003429 -0.000009125 0.000020773 37 1 -0.000003253 -0.000002493 -0.000007496 38 6 0.000047045 -0.000001052 0.000065097 39 1 0.000001428 -0.000001005 0.000001857 40 1 0.000000722 -0.000000399 0.000002705 41 6 0.000058144 -0.000028258 0.000042326 42 1 0.000002804 -0.000000621 0.000001897 43 1 0.000002527 -0.000000977 0.000001354 44 6 0.000032788 -0.000042791 0.000025440 45 6 0.000034970 -0.000047838 0.000019195 46 1 0.000001529 -0.000001222 0.000001391 47 6 0.000008154 -0.000047177 0.000016648 48 1 0.000000600 -0.000002318 0.000000433 49 1 -0.000000357 -0.000000905 0.000000697 50 1 -0.000000415 -0.000002101 0.000000099 51 6 0.000013750 -0.000059485 0.000002145 52 1 0.000001026 -0.000002712 0.000000322 53 1 -0.000000040 -0.000002298 -0.000000227 54 17 -0.000023959 -0.000124818 0.000008546 55 7 0.000142645 0.000127007 0.000089392 56 1 -0.000084064 -0.000048362 -0.000081797 57 1 0.000007307 0.000005684 -0.000011787 58 1 0.000112304 -0.000038236 -0.000008748 59 1 0.000071904 0.000116432 -0.000021899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589423 RMS 0.000103582 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 = 0.18729 NET REACTION COORDINATE UP TO THIS POINT = 5.81399 # 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 2.293183 1.176384 -0.518164 2 6 0 1.887484 -0.420743 -0.276817 3 6 0 2.737240 -0.820664 0.821942 4 6 0 2.457267 -0.246855 2.136644 5 6 0 2.891800 1.260466 1.968810 6 6 0 2.130632 1.896131 0.824111 7 1 0 0.869057 -0.305211 0.104557 8 1 0 1.391623 -0.260299 2.370492 9 1 0 3.030168 -0.715017 2.937151 10 1 0 2.674339 1.748509 2.922193 11 1 0 3.974565 1.317166 1.823540 12 1 0 1.064215 1.941501 1.078040 13 6 0 1.274393 1.737395 -1.510525 14 1 0 1.452014 2.814031 -1.589817 15 1 0 1.376979 1.314299 -2.511174 16 1 0 0.246271 1.592566 -1.169678 17 6 0 3.703901 1.316455 -1.083755 18 1 0 3.834040 0.735577 -2.000492 19 1 0 3.874240 2.367003 -1.334255 20 1 0 4.486750 1.019766 -0.381047 21 6 0 3.962429 -1.613636 0.647538 22 1 0 3.653989 -2.665832 0.766663 23 1 0 4.404713 -1.529520 -0.345231 24 1 0 4.697504 -1.415873 1.429338 25 6 0 1.886640 -1.282673 -1.545743 26 1 0 1.999650 -0.654813 -2.431585 27 1 0 2.736402 -1.969423 -1.560199 28 6 0 0.576560 -2.082877 -1.682865 29 1 0 -0.258765 -1.381094 -1.749202 30 1 0 0.611581 -2.604066 -2.646666 31 6 0 -0.549107 -2.941589 0.400088 32 1 0 -0.658043 -3.763952 1.107116 33 6 0 0.346073 -3.100769 -0.591898 34 6 0 1.147012 -4.369520 -0.711962 35 1 0 2.222927 -4.176461 -0.801458 36 1 0 0.993306 -5.030221 0.143257 37 1 0 0.862928 -4.919240 -1.616286 38 6 0 -1.471012 -1.781728 0.630287 39 1 0 -1.435610 -1.504210 1.691418 40 1 0 -1.157426 -0.896644 0.069338 41 6 0 -2.939446 -2.068982 0.244276 42 1 0 -2.976133 -2.336967 -0.815701 43 1 0 -3.301844 -2.937180 0.806277 44 6 0 -3.808024 -0.862224 0.512644 45 6 0 -4.021163 0.022477 -0.474661 46 1 0 -3.594731 -0.188115 -1.454019 47 6 0 -4.327858 -0.735375 1.914666 48 1 0 -5.070929 -1.515821 2.112824 49 1 0 -3.523691 -0.880518 2.643737 50 1 0 -4.790188 0.229050 2.123372 51 6 0 -4.759762 1.306392 -0.379992 52 1 0 -5.414424 1.464711 -1.236489 53 1 0 -5.339118 1.413044 0.533919 54 17 0 -3.603088 2.717196 -0.407862 55 7 0 2.669785 5.173089 -0.190013 56 1 0 3.287636 5.619169 0.480076 57 1 0 2.976899 5.479602 -1.107281 58 1 0 1.750397 5.577788 -0.045619 59 1 0 2.457302 2.935487 0.672642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383304 0.1597658 0.1127976 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.5042660273 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000109 0.000063 0.000003 Rot= 1.000000 -0.000019 0.000009 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) = -1298.97002764 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13598145D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91095853D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162012 0.000012062 -0.000055253 2 6 -0.000127569 0.000106068 -0.000063454 3 6 -0.000225964 0.000006661 -0.000106484 4 6 0.000165794 0.000111568 -0.000500147 5 6 -0.000052087 0.000158679 -0.000165196 6 6 -0.000005602 0.000242219 0.000109181 7 1 0.000052207 -0.000006979 -0.000012601 8 1 -0.000693463 0.000093456 0.000062424 9 1 0.000261764 -0.000346211 0.000440802 10 1 -0.000015798 0.000015313 0.000001597 11 1 -0.000069049 0.000017821 -0.000003965 12 1 0.000310604 -0.000034706 -0.000032035 13 6 0.000213803 0.000192079 -0.000146790 14 1 -0.000000479 -0.000004534 -0.000007429 15 1 0.000010912 0.000031134 0.000063134 16 1 -0.000059118 0.000017716 -0.000000917 17 6 0.000191520 0.000039368 0.000108074 18 1 -0.000041965 -0.000013121 -0.000017564 19 1 -0.000061071 -0.000191618 0.000080425 20 1 -0.000062170 0.000051719 -0.000068424 21 6 -0.000264865 0.000031798 -0.000095699 22 1 -0.000097581 -0.000209219 0.000018741 23 1 -0.000007302 0.000004032 -0.000026793 24 1 0.000127671 0.000014146 0.000131690 25 6 -0.000050649 0.000123189 -0.000186647 26 1 -0.000008495 -0.000077290 0.000104629 27 1 -0.000112084 0.000078672 0.000000593 28 6 -0.000041109 0.000017368 -0.000010988 29 1 0.000010341 -0.000012641 0.000005142 30 1 0.000000522 0.000000781 0.000003577 31 6 0.000084164 0.000026884 0.000078479 32 1 0.000006692 0.000005682 0.000000487 33 6 0.000057624 0.000039845 0.000025740 34 6 0.000111699 0.000046698 0.000029978 35 1 -0.000032985 -0.000005835 0.000000835 36 1 0.000011384 0.000021174 -0.000021856 37 1 0.000005549 0.000003788 0.000017842 38 6 0.000048437 -0.000001456 0.000068662 39 1 -0.000000448 -0.000000673 0.000001880 40 1 0.000002089 -0.000001111 0.000003047 41 6 0.000060095 -0.000031315 0.000045549 42 1 0.000002409 -0.000000429 0.000001999 43 1 0.000001445 -0.000000429 0.000000844 44 6 0.000035199 -0.000044440 0.000026792 45 6 0.000037303 -0.000050407 0.000020855 46 1 0.000001633 -0.000000644 0.000001148 47 6 0.000008951 -0.000050000 0.000018336 48 1 0.000001381 -0.000001199 -0.000000075 49 1 -0.000001230 -0.000000375 -0.000000182 50 1 0.000000068 -0.000002933 -0.000000525 51 6 0.000015166 -0.000061822 0.000002359 52 1 0.000001789 -0.000001978 0.000000390 53 1 0.000000715 -0.000001499 -0.000000636 54 17 -0.000027017 -0.000132101 0.000008519 55 7 0.000173586 0.000039347 -0.000028548 56 1 0.000018861 0.000010248 0.000010081 57 1 0.000004788 0.000000509 0.000004286 58 1 -0.000007736 0.000001419 -0.000000002 59 1 -0.000132341 -0.000276475 0.000054094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693463 RMS 0.000112007 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 = 0.18691 NET REACTION COORDINATE UP TO THIS POINT = 6.00090 # 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 2.295506 1.177898 -0.519110 2 6 0 1.884216 -0.417078 -0.280056 3 6 0 2.730008 -0.821053 0.820637 4 6 0 2.448563 -0.246759 2.134731 5 6 0 2.891685 1.259222 1.968157 6 6 0 2.133004 1.896702 0.823824 7 1 0 0.865553 -0.299114 0.099281 8 1 0 1.379103 -0.251122 2.362599 9 1 0 3.014165 -0.721514 2.939351 10 1 0 2.674944 1.747677 2.921536 11 1 0 3.974454 1.311872 1.823608 12 1 0 1.067765 1.941544 1.077505 13 6 0 1.280651 1.744449 -1.512851 14 1 0 1.462534 2.820590 -1.590178 15 1 0 1.384136 1.322552 -2.513712 16 1 0 0.250799 1.603067 -1.174863 17 6 0 3.707430 1.313892 -1.082220 18 1 0 3.835059 0.735285 -2.000847 19 1 0 3.882164 2.364408 -1.328808 20 1 0 4.488598 1.011688 -0.379964 21 6 0 3.952623 -1.618802 0.648738 22 1 0 3.637415 -2.670712 0.762245 23 1 0 4.398878 -1.533150 -0.342316 24 1 0 4.686194 -1.427810 1.434653 25 6 0 1.882874 -1.278856 -1.548924 26 1 0 1.992580 -0.650963 -2.434564 27 1 0 2.733858 -1.963325 -1.565097 28 6 0 0.574559 -2.082318 -1.683303 29 1 0 -0.262507 -1.382632 -1.749182 30 1 0 0.609422 -2.604558 -2.646528 31 6 0 -0.545732 -2.940438 0.402742 32 1 0 -0.652029 -3.762119 1.110981 33 6 0 0.347922 -3.099366 -0.590775 34 6 0 1.150277 -4.367196 -0.711076 35 1 0 2.225566 -4.172802 -0.805249 36 1 0 1.000743 -5.026362 0.146108 37 1 0 0.863512 -4.919246 -1.613179 38 6 0 -1.469150 -1.781745 0.632916 39 1 0 -1.434586 -1.504601 1.694160 40 1 0 -1.156240 -0.896123 0.072457 41 6 0 -2.937160 -2.070223 0.246011 42 1 0 -2.972977 -2.338335 -0.813963 43 1 0 -3.299250 -2.938631 0.807875 44 6 0 -3.806744 -0.864008 0.513711 45 6 0 -4.019835 0.020451 -0.473824 46 1 0 -3.592645 -0.189985 -1.452889 47 6 0 -4.327531 -0.737355 1.915396 48 1 0 -5.070109 -1.518357 2.113217 49 1 0 -3.523709 -0.881751 2.644996 50 1 0 -4.790756 0.226731 2.123661 51 6 0 -4.759313 1.303922 -0.379814 52 1 0 -5.413764 1.461516 -1.236606 53 1 0 -5.339077 1.410455 0.533848 54 17 0 -3.603560 2.715452 -0.407711 55 7 0 2.674769 5.174540 -0.190603 56 1 0 3.291640 5.621239 0.479852 57 1 0 2.982443 5.481168 -1.107648 58 1 0 1.754998 5.578431 -0.047049 59 1 0 2.459058 2.935147 0.674046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383290 0.1598480 0.1128457 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.7798635203 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000001 0.000022 -0.000005 Rot= 1.000000 -0.000019 0.000013 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) = -1298.97005984 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 0.13827595D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91245267D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007905 0.000131333 -0.000023748 2 6 -0.000026219 0.000090630 -0.000115303 3 6 -0.000158899 -0.000072407 0.000069376 4 6 -0.000740051 -0.000172244 0.000551037 5 6 -0.000062146 -0.000357679 0.000231391 6 6 0.000219407 -0.000281756 -0.000214225 7 1 -0.000082744 0.000023267 0.000008886 8 1 0.000895888 -0.000104807 -0.000091397 9 1 -0.000364591 0.000444679 -0.000575061 10 1 0.000019319 -0.000017628 -0.000002813 11 1 0.000113703 -0.000045115 0.000009316 12 1 -0.000507131 0.000073233 0.000046276 13 6 0.000130912 0.000231397 0.000049433 14 1 -0.000004185 -0.000057132 0.000012632 15 1 0.000005121 -0.000023733 -0.000054579 16 1 0.000134676 0.000005566 -0.000011991 17 6 0.000167560 -0.000076571 0.000041541 18 1 0.000058623 0.000044634 0.000025569 19 1 -0.000004423 -0.000061639 -0.000012786 20 1 -0.000095590 0.000022485 -0.000077139 21 6 -0.000281993 -0.000435236 0.000218334 22 1 0.000147869 0.000375479 -0.000048158 23 1 -0.000013705 -0.000028188 0.000079322 24 1 -0.000257007 -0.000051078 -0.000239044 25 6 -0.000202207 0.000093357 0.000033895 26 1 -0.000010262 0.000116060 -0.000142571 27 1 0.000150945 -0.000093547 -0.000014578 28 6 -0.000076285 0.000002217 0.000000063 29 1 -0.000008751 0.000004881 -0.000002203 30 1 -0.000000849 -0.000000169 -0.000000753 31 6 0.000102181 0.000028400 0.000074861 32 1 0.000003220 0.000011326 -0.000008716 33 6 0.000043135 0.000038538 0.000044853 34 6 0.000104986 0.000034424 0.000028644 35 1 -0.000035843 -0.000009227 -0.000005023 36 1 0.000011010 0.000028719 -0.000038956 37 1 0.000017679 0.000017319 0.000037251 38 6 0.000055128 -0.000000337 0.000078164 39 1 0.000001349 -0.000000739 -0.000000318 40 1 -0.000001343 0.000000773 0.000000356 41 6 0.000068682 -0.000030701 0.000047134 42 1 0.000000789 0.000000192 0.000000563 43 1 0.000001232 0.000000073 0.000000258 44 6 0.000038314 -0.000047815 0.000028039 45 6 0.000042233 -0.000053180 0.000021416 46 1 0.000000443 0.000000098 0.000000661 47 6 0.000008149 -0.000054702 0.000018655 48 1 0.000001154 -0.000000140 0.000000016 49 1 -0.000000920 0.000000178 -0.000000206 50 1 -0.000000359 -0.000002098 -0.000000344 51 6 0.000017180 -0.000066331 0.000001505 52 1 0.000000472 -0.000000622 0.000000302 53 1 -0.000000299 -0.000000530 -0.000000069 54 17 -0.000027967 -0.000138072 0.000008932 55 7 0.000197164 -0.000018990 -0.000089205 56 1 0.000064035 0.000027050 0.000064380 57 1 -0.000000950 -0.000003449 0.000004058 58 1 -0.000079281 0.000043198 0.000005879 59 1 0.000213538 0.000416359 -0.000073809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895888 RMS 0.000157094 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 = 0.18607 NET REACTION COORDINATE UP TO THIS POINT = 6.18697 # 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 2.298021 1.180227 -0.520381 2 6 0 1.880651 -0.413813 -0.282824 3 6 0 2.722189 -0.822332 0.819517 4 6 0 2.440780 -0.247741 2.133601 5 6 0 2.888222 1.256079 1.968919 6 6 0 2.135849 1.899193 0.822402 7 1 0 0.861136 -0.291418 0.093855 8 1 0 1.374224 -0.252874 2.362732 9 1 0 3.006275 -0.721112 2.936044 10 1 0 2.671894 1.745021 2.922114 11 1 0 3.972039 1.303913 1.827031 12 1 0 1.068406 1.952328 1.072366 13 6 0 1.286581 1.750679 -1.514961 14 1 0 1.471109 2.826398 -1.589858 15 1 0 1.390866 1.330458 -2.516532 16 1 0 0.256209 1.611051 -1.178854 17 6 0 3.711052 1.311913 -1.081627 18 1 0 3.839599 0.732347 -1.999393 19 1 0 3.887911 2.361290 -1.329411 20 1 0 4.490029 1.009433 -0.377957 21 6 0 3.942566 -1.623660 0.649385 22 1 0 3.626301 -2.673895 0.762613 23 1 0 4.390995 -1.539146 -0.340522 24 1 0 4.674460 -1.433715 1.435757 25 6 0 1.878860 -1.274485 -1.552334 26 1 0 1.982260 -0.644361 -2.437961 27 1 0 2.733388 -1.955435 -1.572773 28 6 0 0.572593 -2.082137 -1.683504 29 1 0 -0.266377 -1.384631 -1.749057 30 1 0 0.607356 -2.605425 -2.646163 31 6 0 -0.542360 -2.939391 0.405493 32 1 0 -0.646221 -3.760338 1.114926 33 6 0 0.349826 -3.098233 -0.589423 34 6 0 1.153683 -4.365044 -0.709987 35 1 0 2.228310 -4.169231 -0.807447 36 1 0 1.007358 -5.023271 0.148286 37 1 0 0.865475 -4.918654 -1.610503 38 6 0 -1.467170 -1.781743 0.635548 39 1 0 -1.433398 -1.504887 1.696877 40 1 0 -1.154934 -0.895620 0.075519 41 6 0 -2.934757 -2.071394 0.247738 42 1 0 -2.969692 -2.339655 -0.812228 43 1 0 -3.296540 -2.940011 0.809470 44 6 0 -3.805362 -0.865725 0.514750 45 6 0 -4.018370 0.018501 -0.473018 46 1 0 -3.590398 -0.191787 -1.451776 47 6 0 -4.327158 -0.739313 1.916082 48 1 0 -5.069099 -1.521012 2.113573 49 1 0 -3.523665 -0.882797 2.646237 50 1 0 -4.791474 0.224351 2.123886 51 6 0 -4.758732 1.301530 -0.379683 52 1 0 -5.412995 1.458376 -1.236758 53 1 0 -5.338900 1.407939 0.533739 54 17 0 -3.603896 2.713801 -0.407634 55 7 0 2.679902 5.176005 -0.191266 56 1 0 3.298212 5.619992 0.480094 57 1 0 2.988634 5.483133 -1.107780 58 1 0 1.761082 5.582535 -0.047276 59 1 0 2.470487 2.936678 0.673643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383009 0.1599338 0.1128950 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.9957874243 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000119 0.000095 -0.000015 Rot= 1.000000 -0.000016 0.000005 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) = -1298.97009573 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14056753D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91374895D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044389 -0.000009983 -0.000038852 2 6 -0.000190434 0.000144456 -0.000048459 3 6 -0.000316466 0.000023377 -0.000174631 4 6 0.000207967 0.000139364 -0.000595960 5 6 -0.000019075 0.000194828 -0.000219869 6 6 -0.000077776 0.000415269 0.000176307 7 1 0.000138485 -0.000032030 -0.000021268 8 1 -0.000808089 0.000103367 0.000076892 9 1 0.000325604 -0.000410858 0.000531787 10 1 -0.000019424 -0.000003013 0.000004801 11 1 -0.000173927 0.000040219 0.000003128 12 1 0.000588921 -0.000076806 -0.000055869 13 6 0.000217188 0.000193524 -0.000116729 14 1 0.000010591 0.000045439 0.000007464 15 1 -0.000006735 0.000008551 -0.000001739 16 1 -0.000080849 -0.000009236 0.000002135 17 6 -0.000067380 -0.000188992 -0.000035975 18 1 -0.000033733 -0.000054731 -0.000015215 19 1 0.000088875 0.000259824 -0.000057928 20 1 0.000176061 -0.000097457 0.000177299 21 6 -0.000347404 0.000126044 -0.000141339 22 1 -0.000154733 -0.000343142 0.000036942 23 1 0.000021906 0.000024172 -0.000079490 24 1 0.000231016 0.000040799 0.000237675 25 6 -0.000000162 0.000162947 -0.000299351 26 1 0.000001492 -0.000174145 0.000215440 27 1 -0.000216679 0.000144385 0.000013767 28 6 -0.000037017 0.000020522 -0.000021208 29 1 0.000018414 -0.000012034 0.000005409 30 1 0.000002200 -0.000001163 0.000004430 31 6 0.000098645 0.000033068 0.000098243 32 1 -0.000001207 0.000004500 -0.000004859 33 6 0.000072540 0.000041511 0.000025680 34 6 0.000090836 0.000105266 0.000033901 35 1 0.000036793 0.000013417 -0.000004442 36 1 -0.000002994 -0.000027330 0.000045183 37 1 -0.000020571 -0.000022464 -0.000037049 38 6 0.000059277 -0.000000499 0.000082297 39 1 -0.000001521 -0.000000105 -0.000001796 40 1 0.000001511 -0.000003272 0.000000261 41 6 0.000073161 -0.000035117 0.000053015 42 1 -0.000001035 0.000001854 -0.000000136 43 1 -0.000001550 0.000001704 -0.000001481 44 6 0.000042580 -0.000051135 0.000031318 45 6 0.000046974 -0.000056384 0.000023918 46 1 -0.000000541 0.000002335 0.000000052 47 6 0.000007751 -0.000060594 0.000022111 48 1 0.000002929 0.000003742 -0.000001045 49 1 -0.000003606 0.000002104 -0.000003555 50 1 0.000002007 -0.000003977 -0.000002274 51 6 0.000019625 -0.000070984 0.000001957 52 1 0.000001698 0.000002280 0.000000331 53 1 0.000001167 0.000002036 -0.000000946 54 17 -0.000034123 -0.000149777 0.000009119 55 7 0.000185023 0.000157433 0.000095113 56 1 -0.000103907 -0.000052807 -0.000096220 57 1 0.000003380 0.000003909 -0.000008908 58 1 0.000124995 -0.000054649 -0.000006810 59 1 -0.000223067 -0.000459561 0.000077425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808089 RMS 0.000150832 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 = 0.18376 NET REACTION COORDINATE UP TO THIS POINT = 6.37073 # 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 2.300009 1.182021 -0.521622 2 6 0 1.877337 -0.409796 -0.286153 3 6 0 2.715134 -0.822383 0.817808 4 6 0 2.432579 -0.247826 2.131530 5 6 0 2.887483 1.254816 1.968576 6 6 0 2.138382 1.900053 0.821978 7 1 0 0.857970 -0.285275 0.088932 8 1 0 1.362583 -0.244991 2.355386 9 1 0 2.991574 -0.727398 2.937587 10 1 0 2.670503 1.743335 2.921841 11 1 0 3.971167 1.299464 1.828708 12 1 0 1.072521 1.953074 1.071598 13 6 0 1.292253 1.757703 -1.517202 14 1 0 1.479440 2.833386 -1.588040 15 1 0 1.398235 1.340457 -2.519991 16 1 0 0.260556 1.619082 -1.184364 17 6 0 3.714926 1.308569 -1.080052 18 1 0 3.842195 0.728782 -1.997977 19 1 0 3.899268 2.358095 -1.326444 20 1 0 4.491155 0.999965 -0.374516 21 6 0 3.932991 -1.628256 0.650292 22 1 0 3.609740 -2.678167 0.758797 23 1 0 4.385516 -1.542936 -0.337977 24 1 0 4.663324 -1.444649 1.440880 25 6 0 1.874891 -1.270682 -1.555369 26 1 0 1.975669 -0.641267 -2.440729 27 1 0 2.730046 -1.949514 -1.576780 28 6 0 0.570498 -2.081631 -1.683920 29 1 0 -0.270308 -1.386374 -1.749190 30 1 0 0.605313 -2.606111 -2.645920 31 6 0 -0.538995 -2.938257 0.408236 32 1 0 -0.640276 -3.758497 1.118846 33 6 0 0.351647 -3.096870 -0.588223 34 6 0 1.156953 -4.362743 -0.709001 35 1 0 2.231001 -4.165367 -0.812055 36 1 0 1.015552 -5.019168 0.151795 37 1 0 0.865422 -4.919136 -1.606976 38 6 0 -1.465307 -1.781771 0.638193 39 1 0 -1.432396 -1.505222 1.699612 40 1 0 -1.153700 -0.895165 0.078610 41 6 0 -2.932451 -2.072636 0.249439 42 1 0 -2.966486 -2.340967 -0.810539 43 1 0 -3.293952 -2.941483 0.810978 44 6 0 -3.804087 -0.867534 0.515788 45 6 0 -4.017033 0.016467 -0.472197 46 1 0 -3.588260 -0.193611 -1.450653 47 6 0 -4.326891 -0.741349 1.916761 48 1 0 -5.068200 -1.523713 2.113941 49 1 0 -3.523736 -0.883882 2.647468 50 1 0 -4.792272 0.221902 2.124044 51 6 0 -4.758309 1.299030 -0.379531 52 1 0 -5.412346 1.455149 -1.236912 53 1 0 -5.338900 1.405326 0.533631 54 17 0 -3.604428 2.712030 -0.407498 55 7 0 2.685183 5.177494 -0.191723 56 1 0 3.302991 5.621166 0.479894 57 1 0 2.994218 5.485005 -1.108024 58 1 0 1.766510 5.583772 -0.047837 59 1 0 2.472782 2.936244 0.674859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383056 0.1600107 0.1129409 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.2569700122 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000026 -0.000008 0.000027 Rot= 1.000000 -0.000017 0.000016 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) = -1298.97013327 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 0.14265963D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91519543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209772 0.000101634 -0.000073317 2 6 -0.000000502 0.000080007 -0.000133235 3 6 -0.000160725 -0.000072282 0.000067836 4 6 -0.000692981 -0.000155999 0.000411566 5 6 -0.000120561 -0.000268967 0.000156682 6 6 0.000243098 -0.000293009 -0.000155535 7 1 -0.000141393 0.000032525 0.000028354 8 1 0.000686125 -0.000077063 -0.000071153 9 1 -0.000286398 0.000360130 -0.000469151 10 1 0.000017353 0.000030374 -0.000002718 11 1 0.000155359 -0.000037083 -0.000010313 12 1 -0.000488884 0.000061412 0.000051183 13 6 0.000266238 0.000256041 -0.000120895 14 1 -0.000021359 -0.000049508 -0.000010764 15 1 0.000009343 0.000011837 0.000089847 16 1 -0.000005471 0.000014753 0.000005011 17 6 0.000392574 0.000093142 0.000186582 18 1 -0.000013998 0.000039481 -0.000006278 19 1 -0.000152172 -0.000414557 0.000128943 20 1 -0.000222450 0.000148419 -0.000233494 21 6 -0.000304204 -0.000453390 0.000185718 22 1 0.000146763 0.000333842 -0.000050884 23 1 -0.000025415 -0.000020805 0.000088476 24 1 -0.000219957 -0.000041208 -0.000231203 25 6 -0.000295066 0.000100157 0.000104570 26 1 -0.000007400 0.000193601 -0.000235628 27 1 0.000244838 -0.000162043 -0.000016814 28 6 -0.000097198 0.000005948 0.000012562 29 1 -0.000003109 0.000000698 0.000000153 30 1 0.000003213 0.000005938 -0.000001009 31 6 0.000120897 0.000042362 0.000078711 32 1 0.000000465 0.000001908 -0.000003112 33 6 0.000049271 0.000053169 0.000054124 34 6 0.000160369 0.000013830 0.000038438 35 1 -0.000096434 -0.000031106 0.000001130 36 1 0.000012144 0.000064649 -0.000093120 37 1 0.000029990 0.000034576 0.000073863 38 6 0.000063476 0.000002604 0.000089784 39 1 -0.000000985 -0.000000958 -0.000000870 40 1 -0.000001691 0.000002616 -0.000002841 41 6 0.000079980 -0.000032780 0.000053274 42 1 -0.000001747 0.000000830 -0.000000720 43 1 -0.000001211 0.000000308 -0.000000671 44 6 0.000044798 -0.000052953 0.000030458 45 6 0.000049946 -0.000058218 0.000023612 46 1 -0.000001530 0.000001126 0.000000099 47 6 0.000010406 -0.000062655 0.000018957 48 1 -0.000000491 0.000000584 0.000000193 49 1 -0.000001262 0.000000819 -0.000001176 50 1 -0.000000430 -0.000000001 -0.000000269 51 6 0.000020646 -0.000074231 0.000000777 52 1 -0.000000572 0.000001367 0.000000251 53 1 -0.000000870 0.000000800 0.000000022 54 17 -0.000030897 -0.000151063 0.000009658 55 7 0.000220383 -0.000001239 -0.000086132 56 1 0.000060588 0.000031563 0.000056503 57 1 -0.000003523 -0.000005666 0.000008625 58 1 -0.000077619 0.000029767 0.000004536 59 1 0.000180471 0.000363966 -0.000049196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692981 RMS 0.000155056 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 = 0.18449 NET REACTION COORDINATE UP TO THIS POINT = 6.55522 # 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 2.302756 1.183861 -0.522567 2 6 0 1.873684 -0.406780 -0.288983 3 6 0 2.707054 -0.823727 0.816836 4 6 0 2.424199 -0.248403 2.130298 5 6 0 2.884891 1.252111 1.968760 6 6 0 2.140744 1.901598 0.820998 7 1 0 0.853306 -0.277939 0.083258 8 1 0 1.355891 -0.244012 2.354067 9 1 0 2.981690 -0.727985 2.935267 10 1 0 2.669417 1.741940 2.921747 11 1 0 3.969407 1.291600 1.830075 12 1 0 1.073336 1.960064 1.067765 13 6 0 1.298760 1.764117 -1.519479 14 1 0 1.489820 2.839079 -1.589343 15 1 0 1.405174 1.347156 -2.521980 16 1 0 0.265690 1.629164 -1.188767 17 6 0 3.718292 1.306772 -1.079165 18 1 0 3.844606 0.727704 -1.997654 19 1 0 3.902657 2.355112 -1.324582 20 1 0 4.493323 0.997992 -0.374077 21 6 0 3.922639 -1.633288 0.650944 22 1 0 3.597923 -2.681914 0.757011 23 1 0 4.377570 -1.547473 -0.335992 24 1 0 4.651326 -1.451959 1.442562 25 6 0 1.870946 -1.266321 -1.558949 26 1 0 1.965047 -0.634300 -2.444355 27 1 0 2.730010 -1.941552 -1.585006 28 6 0 0.568586 -2.081376 -1.684091 29 1 0 -0.273995 -1.388193 -1.748850 30 1 0 0.603119 -2.606844 -2.645553 31 6 0 -0.535388 -2.936991 0.411137 32 1 0 -0.634278 -3.756531 1.122895 33 6 0 0.353714 -3.095550 -0.586785 34 6 0 1.160295 -4.360514 -0.707959 35 1 0 2.233599 -4.162233 -0.814056 36 1 0 1.021620 -5.016025 0.153583 37 1 0 0.867298 -4.918205 -1.604385 38 6 0 -1.463189 -1.781615 0.640910 39 1 0 -1.431178 -1.505285 1.702391 40 1 0 -1.152343 -0.894516 0.081682 41 6 0 -2.929881 -2.073772 0.251191 42 1 0 -2.963032 -2.342203 -0.808795 43 1 0 -3.291103 -2.942846 0.812549 44 6 0 -3.802587 -0.869256 0.516836 45 6 0 -4.015502 0.014491 -0.471388 46 1 0 -3.586013 -0.195408 -1.449569 47 6 0 -4.326445 -0.743281 1.917436 48 1 0 -5.067394 -1.526088 2.114185 49 1 0 -3.523731 -0.885192 2.648736 50 1 0 -4.792612 0.219678 2.124277 51 6 0 -4.757698 1.296587 -0.379382 52 1 0 -5.411557 1.452000 -1.237030 53 1 0 -5.338688 1.402782 0.533542 54 17 0 -3.604741 2.710325 -0.407401 55 7 0 2.690428 5.178988 -0.192393 56 1 0 3.307776 5.622916 0.479545 57 1 0 2.999472 5.486970 -1.108521 58 1 0 1.771354 5.584488 -0.048601 59 1 0 2.480979 2.937110 0.675307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382906 0.1601043 0.1129957 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.5344750646 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000060 0.000105 -0.000047 Rot= 1.000000 -0.000015 0.000002 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) = -1298.97017434 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 0.14473096D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91676574D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104304 0.000043999 -0.000010492 2 6 -0.000200017 0.000176201 -0.000063292 3 6 -0.000345607 0.000017813 -0.000142230 4 6 -0.000000016 0.000100863 -0.000347345 5 6 0.000007470 -0.000007011 -0.000057784 6 6 0.000015981 0.000247772 0.000017698 7 1 0.000155554 -0.000030720 -0.000034978 8 1 -0.000402648 0.000057052 0.000033360 9 1 0.000170703 -0.000233473 0.000313155 10 1 -0.000005196 -0.000046354 -0.000002367 11 1 -0.000136541 0.000017810 0.000017572 12 1 0.000257705 -0.000027198 -0.000029374 13 6 0.000098685 0.000202044 0.000068236 14 1 0.000020983 0.000009422 0.000019171 15 1 0.000003730 -0.000026267 -0.000126676 16 1 0.000119582 -0.000007872 -0.000015304 17 6 -0.000186488 -0.000317892 -0.000124002 18 1 0.000032444 -0.000008923 0.000023286 19 1 0.000165838 0.000434651 -0.000138652 20 1 0.000213122 -0.000160185 0.000234140 21 6 -0.000341260 0.000019815 -0.000078566 22 1 -0.000096239 -0.000197703 0.000024413 23 1 0.000018615 0.000009614 -0.000036218 24 1 0.000123944 0.000012867 0.000138119 25 6 0.000047731 0.000171751 -0.000358485 26 1 0.000005259 -0.000221085 0.000272545 27 1 -0.000284196 0.000183641 0.000019220 28 6 -0.000023797 0.000013483 -0.000025321 29 1 0.000009037 -0.000006388 0.000004250 30 1 -0.000001795 -0.000006809 0.000005976 31 6 0.000106617 0.000040674 0.000098883 32 1 0.000002528 0.000006573 -0.000002644 33 6 0.000075326 0.000046241 0.000022025 34 6 0.000060617 0.000119610 0.000019416 35 1 0.000074804 0.000027187 -0.000007574 36 1 -0.000003313 -0.000057376 0.000083167 37 1 -0.000022262 -0.000025671 -0.000047823 38 6 0.000062996 0.000001010 0.000085015 39 1 0.000000821 -0.000000576 0.000000063 40 1 0.000001360 -0.000004482 0.000004062 41 6 0.000078535 -0.000034324 0.000054489 42 1 0.000002584 0.000000620 0.000001520 43 1 0.000001978 0.000000786 0.000000629 44 6 0.000044998 -0.000052878 0.000031752 45 6 0.000047386 -0.000059704 0.000025012 46 1 0.000002350 0.000000191 -0.000000038 47 6 0.000012522 -0.000063056 0.000016694 48 1 -0.000001384 -0.000003374 -0.000000685 49 1 0.000002389 -0.000000412 0.000001436 50 1 -0.000001352 0.000003293 0.000000166 51 6 0.000020265 -0.000073634 0.000002567 52 1 0.000002039 -0.000000661 -0.000000212 53 1 0.000001520 -0.000000319 -0.000000823 54 17 -0.000033184 -0.000157223 0.000009587 55 7 0.000216920 0.000017140 -0.000052891 56 1 0.000033729 0.000015382 0.000029181 57 1 0.000000938 0.000001563 0.000003569 58 1 -0.000040606 0.000019143 0.000001675 59 1 -0.000089403 -0.000186642 0.000021729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434651 RMS 0.000114874 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 = 0.18494 NET REACTION COORDINATE UP TO THIS POINT = 6.74016 # 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 2.304701 1.186068 -0.524101 2 6 0 1.870183 -0.402377 -0.292347 3 6 0 2.699443 -0.823997 0.815119 4 6 0 2.415705 -0.249029 2.128395 5 6 0 2.883075 1.249882 1.968837 6 6 0 2.143642 1.903368 0.820037 7 1 0 0.849957 -0.271088 0.078183 8 1 0 1.345576 -0.238883 2.348388 9 1 0 2.968121 -0.733031 2.935717 10 1 0 2.667000 1.739072 2.921949 11 1 0 3.967772 1.285772 1.832862 12 1 0 1.076426 1.965373 1.065184 13 6 0 1.304317 1.770654 -1.521685 14 1 0 1.497318 2.845451 -1.587926 15 1 0 1.412177 1.356228 -2.525474 16 1 0 0.270923 1.636057 -1.193253 17 6 0 3.722179 1.303720 -1.077953 18 1 0 3.847782 0.725406 -1.996988 19 1 0 3.914934 2.352666 -1.321328 20 1 0 4.494217 0.987743 -0.370815 21 6 0 3.912588 -1.637876 0.651656 22 1 0 3.582735 -2.685777 0.754632 23 1 0 4.371185 -1.552040 -0.333729 24 1 0 4.639703 -1.461204 1.446373 25 6 0 1.866999 -1.262712 -1.561645 26 1 0 1.960313 -0.632536 -2.446778 27 1 0 2.725517 -1.936596 -1.587026 28 6 0 0.566451 -2.080653 -1.684593 29 1 0 -0.277957 -1.389718 -1.749096 30 1 0 0.601124 -2.607372 -2.645353 31 6 0 -0.531765 -2.935612 0.413996 32 1 0 -0.628023 -3.754453 1.126919 33 6 0 0.355583 -3.093992 -0.585645 34 6 0 1.163540 -4.358089 -0.707027 35 1 0 2.236329 -4.158353 -0.818046 36 1 0 1.029290 -5.012120 0.156722 37 1 0 0.867731 -4.918209 -1.601229 38 6 0 -1.461109 -1.781475 0.643729 39 1 0 -1.429986 -1.505457 1.705296 40 1 0 -1.150993 -0.893869 0.084938 41 6 0 -2.927310 -2.075000 0.253022 42 1 0 -2.959493 -2.343537 -0.806970 43 1 0 -3.288198 -2.944312 0.814209 44 6 0 -3.801134 -0.871109 0.517922 45 6 0 -4.013999 0.012364 -0.470556 46 1 0 -3.583675 -0.197318 -1.448422 47 6 0 -4.326053 -0.745331 1.918139 48 1 0 -5.066746 -1.528497 2.114413 49 1 0 -3.523790 -0.886752 2.650028 50 1 0 -4.792860 0.217409 2.124559 51 6 0 -4.757148 1.293974 -0.379244 52 1 0 -5.410774 1.448650 -1.237207 53 1 0 -5.338580 1.400047 0.533410 54 17 0 -3.605169 2.708444 -0.407257 55 7 0 2.695701 5.180428 -0.192925 56 1 0 3.314086 5.622808 0.479333 57 1 0 3.004693 5.489108 -1.108830 58 1 0 1.777094 5.587078 -0.048247 59 1 0 2.487381 2.937552 0.675784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382999 0.1601921 0.1130490 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.8199973806 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000070 -0.000003 0.000042 Rot= 1.000000 -0.000014 0.000015 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) = -1298.97021457 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 0.14584621D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91798549D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269261 0.000054442 -0.000033829 2 6 0.000007237 0.000045114 -0.000061416 3 6 -0.000197761 -0.000050662 -0.000000951 4 6 -0.000472524 -0.000097629 0.000167797 5 6 -0.000129283 -0.000060635 -0.000032864 6 6 0.000085897 -0.000007986 0.000029086 7 1 -0.000125044 0.000043830 0.000022049 8 1 0.000285142 -0.000022552 -0.000033142 9 1 -0.000149614 0.000179590 -0.000253206 10 1 -0.000005115 0.000036014 0.000007226 11 1 0.000040725 -0.000025168 -0.000012544 12 1 0.000015828 -0.000001950 0.000008465 13 6 0.000340778 0.000199927 -0.000220613 14 1 0.000009233 0.000043670 -0.000014025 15 1 -0.000006410 0.000029575 0.000099358 16 1 -0.000176321 0.000016581 0.000009555 17 6 0.000497440 0.000197303 0.000252999 18 1 -0.000007564 0.000003977 -0.000021320 19 1 -0.000179698 -0.000541151 0.000157744 20 1 -0.000296622 0.000177953 -0.000304512 21 6 -0.000317032 -0.000243839 0.000068750 22 1 0.000033246 0.000103386 -0.000019798 23 1 -0.000022824 -0.000012317 0.000041795 24 1 -0.000093995 -0.000014726 -0.000079320 25 6 -0.000421718 0.000082535 0.000291779 26 1 -0.000027504 0.000348148 -0.000435862 27 1 0.000444829 -0.000279392 -0.000040457 28 6 -0.000139408 0.000001693 0.000031049 29 1 -0.000011403 -0.000003798 -0.000002051 30 1 0.000002314 0.000007108 -0.000001774 31 6 0.000122700 0.000043688 0.000076983 32 1 0.000009335 0.000008421 -0.000003023 33 6 0.000039074 0.000050726 0.000058160 34 6 0.000149441 0.000032597 0.000040474 35 1 -0.000069858 -0.000021476 0.000000953 36 1 0.000011106 0.000062367 -0.000078838 37 1 0.000019363 0.000023078 0.000051386 38 6 0.000064960 0.000009143 0.000087152 39 1 0.000000029 -0.000001214 0.000002505 40 1 0.000000191 0.000001549 0.000001942 41 6 0.000081186 -0.000032121 0.000054827 42 1 0.000002349 -0.000000657 0.000002564 43 1 0.000001936 -0.000000887 0.000001230 44 6 0.000046386 -0.000053436 0.000031643 45 6 0.000049505 -0.000059841 0.000023136 46 1 0.000000653 -0.000001062 0.000002422 47 6 0.000013355 -0.000061322 0.000017583 48 1 -0.000001226 -0.000004101 0.000000536 49 1 0.000001360 -0.000001527 0.000001993 50 1 -0.000002556 0.000000976 0.000000973 51 6 0.000019433 -0.000076152 0.000000994 52 1 0.000000750 -0.000002857 0.000000281 53 1 -0.000000645 -0.000002614 -0.000000437 54 17 -0.000028719 -0.000155556 0.000009714 55 7 0.000181275 0.000126767 0.000059922 56 1 -0.000064028 -0.000034476 -0.000067610 57 1 0.000008701 0.000002261 -0.000004029 58 1 0.000091988 -0.000034384 -0.000006323 59 1 -0.000000130 -0.000026930 0.000012918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541151 RMS 0.000132219 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 = 0.18708 NET REACTION COORDINATE UP TO THIS POINT = 6.92724 # 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 2.307295 1.187424 -0.524823 2 6 0 1.866737 -0.399727 -0.295307 3 6 0 2.691731 -0.824978 0.813812 4 6 0 2.407594 -0.249012 2.126738 5 6 0 2.881097 1.247972 1.968684 6 6 0 2.145484 1.903846 0.819602 7 1 0 0.845680 -0.264409 0.072508 8 1 0 1.337919 -0.235473 2.345485 9 1 0 2.957276 -0.734581 2.933948 10 1 0 2.665900 1.738024 2.921618 11 1 0 3.966075 1.279536 1.833740 12 1 0 1.078537 1.967036 1.063324 13 6 0 1.310776 1.777452 -1.523863 14 1 0 1.508116 2.851922 -1.587437 15 1 0 1.419392 1.364875 -2.528126 16 1 0 0.275287 1.646295 -1.198681 17 6 0 3.725525 1.301371 -1.076654 18 1 0 3.851664 0.721281 -1.994507 19 1 0 3.917530 2.348163 -1.321928 20 1 0 4.495788 0.987733 -0.368921 21 6 0 3.902583 -1.642574 0.652396 22 1 0 3.569119 -2.689602 0.751430 23 1 0 4.364475 -1.555697 -0.331357 24 1 0 4.627763 -1.469898 1.449593 25 6 0 1.862841 -1.257742 -1.566021 26 1 0 1.945582 -0.622725 -2.451470 27 1 0 2.727827 -1.926464 -1.599269 28 6 0 0.564551 -2.080851 -1.684463 29 1 0 -0.281765 -1.392133 -1.748431 30 1 0 0.598790 -2.608612 -2.644667 31 6 0 -0.528225 -2.934411 0.417021 32 1 0 -0.622129 -3.752446 1.131153 33 6 0 0.357697 -3.092901 -0.583915 34 6 0 1.166879 -4.356056 -0.705796 35 1 0 2.238923 -4.155214 -0.820379 36 1 0 1.035757 -5.009084 0.158897 37 1 0 0.869212 -4.917609 -1.598314 38 6 0 -1.459009 -1.781315 0.646470 39 1 0 -1.428800 -1.505538 1.708110 40 1 0 -1.149552 -0.893235 0.088086 41 6 0 -2.924761 -2.076068 0.254780 42 1 0 -2.956028 -2.344751 -0.805202 43 1 0 -3.285355 -2.945593 0.815818 44 6 0 -3.799666 -0.872762 0.518942 45 6 0 -4.012489 0.010441 -0.469793 46 1 0 -3.581383 -0.199087 -1.447348 47 6 0 -4.325671 -0.747217 1.918776 48 1 0 -5.065994 -1.530866 2.114572 49 1 0 -3.523852 -0.888052 2.651274 50 1 0 -4.793288 0.215228 2.124782 51 6 0 -4.756567 1.291576 -0.379188 52 1 0 -5.409961 1.445505 -1.237463 53 1 0 -5.338447 1.397522 0.533197 54 17 0 -3.605516 2.706796 -0.407202 55 7 0 2.701010 5.181865 -0.193449 56 1 0 3.318508 5.624587 0.479053 57 1 0 3.010451 5.490716 -1.109151 58 1 0 1.782232 5.587817 -0.049345 59 1 0 2.490656 2.937205 0.676992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382918 0.1602814 0.1131020 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.1007034506 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000021 0.000101 -0.000055 Rot= 1.000000 -0.000016 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) = -1298.97025361 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 0.14798207D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92011920D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096959 0.000062321 -0.000116583 2 6 -0.000214374 0.000206391 -0.000198602 3 6 -0.000245170 -0.000030496 -0.000044809 4 6 -0.000165944 0.000022625 -0.000167674 5 6 -0.000020294 -0.000171325 0.000106860 6 6 0.000182794 -0.000122671 -0.000152554 7 1 0.000096667 -0.000029566 -0.000033062 8 1 -0.000138377 0.000011950 0.000006740 9 1 0.000055845 -0.000101317 0.000142318 10 1 0.000006116 -0.000017805 -0.000006380 11 1 0.000041654 -0.000014210 0.000018501 12 1 -0.000329349 0.000067381 0.000007244 13 6 0.000086832 0.000311150 0.000043653 14 1 -0.000033195 -0.000144753 0.000013246 15 1 0.000039457 0.000007090 -0.000008300 16 1 0.000219123 0.000017683 -0.000017690 17 6 -0.000318459 -0.000368572 -0.000174914 18 1 -0.000036795 -0.000031122 0.000000717 19 1 0.000195187 0.000571655 -0.000130388 20 1 0.000354358 -0.000197846 0.000360875 21 6 -0.000318338 -0.000217099 0.000038418 22 1 0.000023988 0.000066645 -0.000014444 23 1 -0.000015417 -0.000013808 0.000022323 24 1 -0.000043098 -0.000022922 -0.000035544 25 6 0.000341860 0.000208169 -0.000802080 26 1 0.000029563 -0.000579828 0.000744817 27 1 -0.000761970 0.000485870 0.000052324 28 6 0.000074725 0.000047209 -0.000078809 29 1 0.000026193 -0.000008768 0.000009169 30 1 -0.000004538 -0.000008133 0.000008078 31 6 0.000109308 0.000038430 0.000122360 32 1 0.000002326 -0.000000233 0.000007227 33 6 0.000102326 0.000044125 0.000023872 34 6 0.000097626 0.000096732 0.000038642 35 1 0.000032491 0.000011795 -0.000004666 36 1 0.000006439 -0.000034380 0.000054311 37 1 -0.000010023 -0.000016138 -0.000025442 38 6 0.000069769 0.000000775 0.000095880 39 1 0.000001321 -0.000000151 0.000000618 40 1 0.000002487 0.000000870 0.000001775 41 6 0.000086288 -0.000036923 0.000058681 42 1 0.000002532 -0.000000191 0.000001022 43 1 0.000001705 -0.000000264 0.000000546 44 6 0.000050506 -0.000054771 0.000033967 45 6 0.000053452 -0.000063571 0.000026273 46 1 0.000002195 -0.000000079 0.000000452 47 6 0.000011611 -0.000065112 0.000022324 48 1 0.000003160 0.000000714 -0.000000640 49 1 -0.000001903 0.000000285 -0.000000849 50 1 0.000001150 -0.000004574 -0.000001236 51 6 0.000022266 -0.000079187 0.000001536 52 1 0.000001830 -0.000001168 0.000000082 53 1 0.000001016 -0.000000779 -0.000000833 54 17 -0.000034488 -0.000164861 0.000009744 55 7 0.000213563 -0.000013168 -0.000095480 56 1 0.000069548 0.000029001 0.000068235 57 1 0.000001256 -0.000001789 0.000002014 58 1 -0.000073201 0.000037978 0.000004751 59 1 0.000141360 0.000270738 -0.000038610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802080 RMS 0.000162922 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 = 0.18642 NET REACTION COORDINATE UP TO THIS POINT = 7.11366 # 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 2.309179 1.189829 -0.526365 2 6 0 1.863134 -0.395250 -0.298355 3 6 0 2.684181 -0.825603 0.812482 4 6 0 2.399143 -0.250135 2.125253 5 6 0 2.878824 1.245153 1.968968 6 6 0 2.148648 1.906426 0.818276 7 1 0 0.841945 -0.257062 0.067528 8 1 0 1.328595 -0.232389 2.341019 9 1 0 2.944700 -0.738661 2.934004 10 1 0 2.663888 1.735388 2.921847 11 1 0 3.964572 1.271945 1.836503 12 1 0 1.080020 1.977697 1.059053 13 6 0 1.316431 1.783599 -1.526247 14 1 0 1.516509 2.857144 -1.589064 15 1 0 1.426208 1.371059 -2.530266 16 1 0 0.280608 1.654972 -1.202574 17 6 0 3.729002 1.298860 -1.075682 18 1 0 3.852644 0.720854 -1.995278 19 1 0 3.929178 2.346849 -1.316889 20 1 0 4.497127 0.976873 -0.366890 21 6 0 3.892604 -1.647256 0.652690 22 1 0 3.556283 -2.693031 0.750430 23 1 0 4.356497 -1.561292 -0.329972 24 1 0 4.616538 -1.477263 1.451143 25 6 0 1.859101 -1.255064 -1.567707 26 1 0 1.946007 -0.624793 -2.452138 27 1 0 2.719857 -1.924357 -1.596456 28 6 0 0.562461 -2.079684 -1.685403 29 1 0 -0.285598 -1.393175 -1.749096 30 1 0 0.597039 -2.608660 -2.644898 31 6 0 -0.524505 -2.932946 0.419677 32 1 0 -0.615363 -3.750204 1.135220 33 6 0 0.359513 -3.091159 -0.583184 34 6 0 1.170141 -4.353513 -0.704935 35 1 0 2.241625 -4.151557 -0.823670 36 1 0 1.042872 -5.004937 0.161786 37 1 0 0.870228 -4.917508 -1.595299 38 6 0 -1.456893 -1.781152 0.649226 39 1 0 -1.427523 -1.505806 1.710989 40 1 0 -1.148196 -0.892480 0.091369 41 6 0 -2.922167 -2.077277 0.256589 42 1 0 -2.952454 -2.346103 -0.803386 43 1 0 -3.282372 -2.947046 0.817488 44 6 0 -3.798180 -0.874585 0.520036 45 6 0 -4.010937 0.008375 -0.468931 46 1 0 -3.578963 -0.200952 -1.446153 47 6 0 -4.325220 -0.749305 1.919501 48 1 0 -5.064957 -1.533611 2.114912 49 1 0 -3.523768 -0.889304 2.652571 50 1 0 -4.793864 0.212739 2.125051 51 6 0 -4.755978 1.289017 -0.379024 52 1 0 -5.409128 1.442160 -1.237627 53 1 0 -5.338317 1.394793 0.533085 54 17 0 -3.605939 2.705036 -0.407021 55 7 0 2.705769 5.183240 -0.194095 56 1 0 3.323312 5.625112 0.479181 57 1 0 3.016127 5.492426 -1.109379 58 1 0 1.787100 5.589887 -0.050383 59 1 0 2.501949 2.938646 0.676865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382954 0.1603724 0.1131555 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.3825981976 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000102 -0.000006 0.000042 Rot= 1.000000 -0.000002 0.000013 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) = -1298.97029281 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 0.14755518D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92087232D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179599 0.000093753 0.000037917 2 6 -0.000084610 0.000073663 0.000042312 3 6 -0.000363499 0.000012658 -0.000114423 4 6 -0.000390266 -0.000010542 -0.000017176 5 6 -0.000069340 0.000043674 -0.000151959 6 6 -0.000080742 0.000455144 0.000149863 7 1 -0.000007032 0.000014123 0.000021814 8 1 0.000067901 0.000005290 -0.000010744 9 1 -0.000037650 0.000042510 -0.000071509 10 1 -0.000007146 -0.000014829 0.000005037 11 1 -0.000182958 0.000033221 -0.000005542 12 1 0.000648563 -0.000103134 -0.000035157 13 6 0.000260715 0.000145078 -0.000078781 14 1 0.000053815 0.000144481 0.000017303 15 1 -0.000043911 -0.000042208 -0.000113425 16 1 -0.000070277 -0.000021258 -0.000007885 17 6 0.000516739 0.000106837 0.000224421 18 1 0.000059709 0.000054124 0.000016984 19 1 -0.000144489 -0.000513084 0.000107191 20 1 -0.000339637 0.000156424 -0.000333440 21 6 -0.000465975 -0.000035376 -0.000012123 22 1 -0.000092504 -0.000162000 0.000027091 23 1 0.000056130 0.000025579 -0.000093119 24 1 0.000115798 0.000020339 0.000130644 25 6 -0.000787161 0.000038420 0.000822531 26 1 -0.000059159 0.000760514 -0.000981658 27 1 0.001011959 -0.000635019 -0.000067960 28 6 -0.000279004 -0.000040081 0.000093748 29 1 -0.000018424 -0.000004492 -0.000009079 30 1 0.000008321 0.000012089 -0.000008389 31 6 0.000149841 0.000042635 0.000091364 32 1 0.000004633 0.000038725 -0.000042712 33 6 0.000016989 0.000062404 0.000062626 34 6 0.000115191 0.000068194 0.000023583 35 1 -0.000023453 -0.000004060 -0.000010314 36 1 0.000004214 0.000043472 -0.000051078 37 1 0.000012027 0.000019082 0.000037996 38 6 0.000077757 0.000012553 0.000103524 39 1 -0.000001240 -0.000001015 -0.000002840 40 1 -0.000003398 -0.000005195 0.000000960 41 6 0.000096822 -0.000034547 0.000063652 42 1 -0.000002036 0.000002043 0.000000445 43 1 -0.000001091 0.000001966 -0.000001284 44 6 0.000053645 -0.000060507 0.000036224 45 6 0.000060904 -0.000065816 0.000026083 46 1 -0.000001867 0.000002346 0.000001266 47 6 0.000009785 -0.000071371 0.000025384 48 1 0.000003774 0.000004183 0.000000073 49 1 -0.000004586 0.000002034 -0.000004138 50 1 0.000002168 -0.000006254 -0.000002012 51 6 0.000025872 -0.000085894 -0.000001818 52 1 0.000001182 0.000002042 0.000001222 53 1 0.000000256 0.000001365 -0.000000382 54 17 -0.000038134 -0.000173363 0.000010508 55 7 0.000243619 0.000093598 0.000006246 56 1 -0.000033566 -0.000016065 -0.000025831 57 1 -0.000002338 -0.000000462 -0.000000275 58 1 0.000030195 -0.000010899 -0.000000429 59 1 -0.000252630 -0.000517094 0.000067469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011959 RMS 0.000203884 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 = 0.18428 NET REACTION COORDINATE UP TO THIS POINT = 7.29794 # 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 2.311685 1.191057 -0.527328 2 6 0 1.860151 -0.392592 -0.301305 3 6 0 2.677030 -0.825948 0.810951 4 6 0 2.391070 -0.249685 2.123287 5 6 0 2.877200 1.243710 1.968790 6 6 0 2.150915 1.906894 0.817762 7 1 0 0.838612 -0.251033 0.062303 8 1 0 1.320045 -0.227514 2.336310 9 1 0 2.932316 -0.741161 2.933149 10 1 0 2.661930 1.733792 2.921652 11 1 0 3.962746 1.267195 1.838219 12 1 0 1.084027 1.977669 1.058013 13 6 0 1.322368 1.789744 -1.528054 14 1 0 1.525431 2.863428 -1.586197 15 1 0 1.432993 1.380760 -2.533867 16 1 0 0.285591 1.662222 -1.207227 17 6 0 3.732521 1.295898 -1.074558 18 1 0 3.855593 0.719491 -1.995166 19 1 0 3.935773 2.342845 -1.313595 20 1 0 4.498345 0.970635 -0.366055 21 6 0 3.883022 -1.651579 0.653818 22 1 0 3.540295 -2.696696 0.746475 23 1 0 4.351648 -1.564437 -0.326979 24 1 0 4.604761 -1.487781 1.456503 25 6 0 1.855408 -1.250294 -1.571921 26 1 0 1.929113 -0.613750 -2.457712 27 1 0 2.724964 -1.913597 -1.610111 28 6 0 0.560817 -2.080242 -1.684853 29 1 0 -0.288796 -1.395615 -1.748133 30 1 0 0.595009 -2.609956 -2.643959 31 6 0 -0.521254 -2.931779 0.422546 32 1 0 -0.609911 -3.748163 1.139118 33 6 0 0.361374 -3.090268 -0.581461 34 6 0 1.173283 -4.351535 -0.703929 35 1 0 2.243968 -4.147795 -0.828593 36 1 0 1.051131 -5.001310 0.164844 37 1 0 0.870065 -4.917838 -1.591722 38 6 0 -1.454933 -1.780959 0.651848 39 1 0 -1.426435 -1.505935 1.713703 40 1 0 -1.146813 -0.891818 0.094471 41 6 0 -2.919744 -2.078259 0.258220 42 1 0 -2.949077 -2.347199 -0.801748 43 1 0 -3.279597 -2.948283 0.818942 44 6 0 -3.796848 -0.876188 0.520996 45 6 0 -4.009504 0.006576 -0.468169 46 1 0 -3.576662 -0.202541 -1.445052 47 6 0 -4.324924 -0.751283 1.920100 48 1 0 -5.063837 -1.536450 2.115184 49 1 0 -3.523778 -0.890235 2.653708 50 1 0 -4.794843 0.210220 2.125212 51 6 0 -4.755484 1.286725 -0.378926 52 1 0 -5.408420 1.439091 -1.237825 53 1 0 -5.338253 1.392287 0.532933 54 17 0 -3.606442 2.703532 -0.406904 55 7 0 2.710471 5.184710 -0.194712 56 1 0 3.328577 5.624300 0.479616 57 1 0 3.022044 5.494642 -1.109338 58 1 0 1.792583 5.593206 -0.050983 59 1 0 2.503493 2.937668 0.677709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382921 0.1604511 0.1132024 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.6402609499 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000023 0.000074 -0.000036 Rot= 1.000000 -0.000022 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) = -1298.97033602 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 0.14869000D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92339407D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124025 0.000037053 -0.000054201 2 6 -0.000128848 0.000192102 -0.000274928 3 6 -0.000187764 -0.000095221 0.000066036 4 6 -0.000339268 -0.000060561 -0.000008256 5 6 -0.000120435 -0.000205286 0.000115025 6 6 0.000279544 -0.000389674 -0.000135111 7 1 -0.000016880 -0.000023071 -0.000012499 8 1 0.000080574 0.000003619 -0.000000525 9 1 -0.000024703 0.000064905 -0.000073275 10 1 0.000010549 0.000041526 0.000000026 11 1 0.000155295 -0.000035596 -0.000001893 12 1 -0.000575242 0.000074744 0.000038434 13 6 0.000391983 0.000372506 -0.000204480 14 1 -0.000051565 -0.000111368 -0.000016245 15 1 0.000020656 0.000055972 0.000172972 16 1 -0.000114874 0.000010708 0.000024918 17 6 0.000099162 -0.000132859 0.000028944 18 1 -0.000000940 -0.000012602 0.000001938 19 1 0.000013496 0.000075313 -0.000028123 20 1 0.000015932 -0.000012682 0.000040453 21 6 -0.000294646 -0.000477268 0.000164662 22 1 0.000164545 0.000323195 -0.000061921 23 1 -0.000076295 -0.000036345 0.000160640 24 1 -0.000222685 -0.000032029 -0.000246486 25 6 0.000505413 0.000335208 -0.001180320 26 1 0.000069985 -0.000785558 0.001029731 27 1 -0.001037994 0.000659524 0.000046410 28 6 0.000139011 0.000067352 -0.000122486 29 1 0.000005875 0.000017789 0.000009009 30 1 -0.000006524 -0.000017583 0.000006208 31 6 0.000132302 0.000061781 0.000135416 32 1 -0.000015082 -0.000041152 0.000036401 33 6 0.000127503 0.000020111 0.000075640 34 6 0.000242382 0.000024100 0.000090166 35 1 -0.000145431 -0.000045681 0.000018830 36 1 0.000017987 0.000046571 -0.000089159 37 1 0.000017848 0.000011270 0.000052812 38 6 0.000082275 0.000006466 0.000116169 39 1 -0.000002495 0.000001064 -0.000004841 40 1 0.000000275 0.000004345 -0.000007753 41 6 0.000105781 -0.000041878 0.000070563 42 1 -0.000006451 0.000003398 -0.000004190 43 1 -0.000006288 0.000003584 -0.000004070 44 6 0.000061121 -0.000064362 0.000039616 45 6 0.000068973 -0.000071124 0.000030842 46 1 -0.000003920 0.000004861 -0.000002326 47 6 0.000010528 -0.000082572 0.000026310 48 1 0.000002160 0.000008060 -0.000002123 49 1 -0.000003826 0.000004931 -0.000004268 50 1 0.000000249 -0.000000718 -0.000002634 51 6 0.000028552 -0.000091526 0.000000837 52 1 -0.000001209 0.000007647 -0.000001223 53 1 -0.000000031 0.000006736 -0.000000725 54 17 -0.000043860 -0.000185134 0.000010949 55 7 0.000233982 0.000121410 0.000028405 56 1 -0.000060025 -0.000034525 -0.000053787 57 1 0.000000185 -0.000004098 0.000001936 58 1 0.000058027 -0.000025375 -0.000000575 59 1 0.000221105 0.000447998 -0.000041875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180320 RMS 0.000208382 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 = 0.18298 NET REACTION COORDINATE UP TO THIS POINT = 7.48093 # 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 2.313755 1.192848 -0.528445 2 6 0 1.856374 -0.388669 -0.304439 3 6 0 2.669210 -0.827026 0.809791 4 6 0 2.383259 -0.250406 2.121910 5 6 0 2.874772 1.241211 1.968838 6 6 0 2.152834 1.908091 0.816916 7 1 0 0.834372 -0.244138 0.056925 8 1 0 1.312353 -0.224620 2.333773 9 1 0 2.922058 -0.743460 2.931842 10 1 0 2.660441 1.732202 2.921501 11 1 0 3.960867 1.260307 1.839589 12 1 0 1.084518 1.983631 1.054448 13 6 0 1.328645 1.796539 -1.530725 14 1 0 1.535255 2.869572 -1.586961 15 1 0 1.440936 1.388591 -2.536436 16 1 0 0.289933 1.672032 -1.213192 17 6 0 3.735883 1.293617 -1.073306 18 1 0 3.860331 0.714760 -1.992125 19 1 0 3.941118 2.339137 -1.314913 20 1 0 4.499268 0.969098 -0.362570 21 6 0 3.872827 -1.656552 0.654222 22 1 0 3.529184 -2.700130 0.746174 23 1 0 4.342712 -1.570421 -0.325526 24 1 0 4.593253 -1.493746 1.456905 25 6 0 1.851259 -1.246760 -1.574703 26 1 0 1.928095 -0.613930 -2.458679 27 1 0 2.716938 -1.910078 -1.610086 28 6 0 0.558545 -2.079029 -1.685983 29 1 0 -0.293244 -1.396926 -1.748863 30 1 0 0.592758 -2.610366 -2.644197 31 6 0 -0.517299 -2.930271 0.425477 32 1 0 -0.603168 -3.745982 1.143379 33 6 0 0.363537 -3.088452 -0.580395 34 6 0 1.176622 -4.349095 -0.702809 35 1 0 2.246462 -4.145141 -0.829977 36 1 0 1.056754 -4.997668 0.166720 37 1 0 0.872084 -4.917047 -1.588885 38 6 0 -1.452689 -1.780753 0.654693 39 1 0 -1.425120 -1.505938 1.716601 40 1 0 -1.145397 -0.891107 0.097651 41 6 0 -2.917029 -2.079431 0.260089 42 1 0 -2.945476 -2.348412 -0.799902 43 1 0 -3.276642 -2.949683 0.820588 44 6 0 -3.795252 -0.877970 0.522135 45 6 0 -4.007898 0.004524 -0.467282 46 1 0 -3.574303 -0.204355 -1.443884 47 6 0 -4.324482 -0.753258 1.920824 48 1 0 -5.062778 -1.539076 2.115547 49 1 0 -3.523764 -0.891152 2.655095 50 1 0 -4.795545 0.207826 2.125288 51 6 0 -4.754865 1.284178 -0.378763 52 1 0 -5.407586 1.435815 -1.237965 53 1 0 -5.338068 1.389707 0.532823 54 17 0 -3.606803 2.701727 -0.406815 55 7 0 2.715706 5.186106 -0.195352 56 1 0 3.332919 5.625877 0.479355 57 1 0 3.027740 5.496307 -1.109723 58 1 0 1.797614 5.593874 -0.052094 59 1 0 2.510730 2.938348 0.678666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382955 0.1605440 0.1132598 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.9510550145 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000070 0.000031 0.000013 Rot= 1.000000 0.000002 0.000009 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) = -1298.97038462 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 0.14842102D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92401553D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021609 0.000079093 -0.000174939 2 6 -0.000114238 0.000094311 0.000002566 3 6 -0.000416674 0.000028087 -0.000228218 4 6 -0.000324660 0.000043568 -0.000178351 5 6 -0.000051286 -0.000071326 -0.000018569 6 6 0.000069609 0.000255956 -0.000048680 7 1 0.000038627 0.000015880 0.000018959 8 1 -0.000095987 -0.000006830 0.000004197 9 1 0.000072763 -0.000112134 0.000160076 10 1 -0.000002500 -0.000032477 -0.000004712 11 1 -0.000038943 0.000015106 0.000008292 12 1 0.000162245 -0.000008530 -0.000011332 13 6 0.000117447 0.000256530 0.000033516 14 1 -0.000020981 -0.000073700 0.000018682 15 1 0.000011101 -0.000046763 -0.000044291 16 1 0.000231055 0.000006029 -0.000025664 17 6 -0.000144654 -0.000267524 -0.000034682 18 1 -0.000067695 -0.000059575 -0.000032967 19 1 0.000103211 0.000346920 -0.000043041 20 1 0.000249652 -0.000117393 0.000241441 21 6 -0.000570270 0.000086316 -0.000136246 22 1 -0.000149012 -0.000314818 0.000045634 23 1 0.000076262 0.000039534 -0.000144660 24 1 0.000250101 0.000037120 0.000270693 25 6 -0.000675302 -0.000035421 0.000708757 26 1 -0.000085670 0.000599888 -0.000765302 27 1 0.000781678 -0.000481290 -0.000038392 28 6 -0.000242544 -0.000029138 0.000088174 29 1 0.000040518 -0.000036011 0.000003912 30 1 0.000012069 0.000019638 0.000008057 31 6 0.000155017 0.000064814 0.000094267 32 1 0.000004398 0.000034687 -0.000037955 33 6 0.000039477 0.000123877 -0.000014087 34 6 -0.000001588 0.000168744 -0.000020278 35 1 0.000160947 0.000052964 -0.000031417 36 1 -0.000016893 -0.000075983 0.000127400 37 1 -0.000026724 -0.000018199 -0.000055104 38 6 0.000088705 0.000010015 0.000108494 39 1 0.000000001 -0.000002366 -0.000000509 40 1 -0.000001239 -0.000006707 0.000002423 41 6 0.000103939 -0.000033454 0.000065389 42 1 0.000001415 0.000000563 0.000001062 43 1 0.000001671 -0.000000459 0.000001050 44 6 0.000057520 -0.000061305 0.000037890 45 6 0.000061480 -0.000069222 0.000029174 46 1 0.000001292 0.000000344 0.000000205 47 6 0.000016103 -0.000073574 0.000023076 48 1 0.000000478 -0.000000583 0.000000578 49 1 -0.000003640 0.000000744 -0.000003460 50 1 0.000003104 -0.000003175 -0.000001804 51 6 0.000027284 -0.000089851 0.000000499 52 1 0.000002126 -0.000000565 0.000000686 53 1 0.000001077 -0.000000708 -0.000000771 54 17 -0.000038647 -0.000183016 0.000010929 55 7 0.000259652 0.000000720 -0.000092169 56 1 0.000066801 0.000033766 0.000064833 57 1 -0.000005277 -0.000002353 0.000003403 58 1 -0.000081462 0.000029258 0.000001898 59 1 -0.000071329 -0.000130020 0.000001387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781678 RMS 0.000166967 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 = 0.18303 NET REACTION COORDINATE UP TO THIS POINT = 7.66395 # 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 2.315947 1.195135 -0.529855 2 6 0 1.853283 -0.385275 -0.307358 3 6 0 2.661778 -0.827317 0.808088 4 6 0 2.374278 -0.250932 2.120017 5 6 0 2.872914 1.238792 1.968903 6 6 0 2.156170 1.910323 0.815805 7 1 0 0.831118 -0.237184 0.051993 8 1 0 1.302360 -0.220495 2.328195 9 1 0 2.908016 -0.747747 2.932048 10 1 0 2.658646 1.729755 2.921557 11 1 0 3.959516 1.253223 1.842195 12 1 0 1.087602 1.991450 1.051474 13 6 0 1.334096 1.801831 -1.532385 14 1 0 1.542526 2.873925 -1.587936 15 1 0 1.446655 1.393810 -2.537888 16 1 0 0.295764 1.679273 -1.215454 17 6 0 3.739419 1.290609 -1.072118 18 1 0 3.860417 0.714115 -1.993119 19 1 0 3.953188 2.337284 -1.308655 20 1 0 4.500474 0.956914 -0.360715 21 6 0 3.863055 -1.660470 0.654807 22 1 0 3.512996 -2.703908 0.740214 23 1 0 4.338029 -1.571852 -0.322936 24 1 0 4.581292 -1.504850 1.462673 25 6 0 1.847615 -1.242555 -1.577927 26 1 0 1.913537 -0.605304 -2.463203 27 1 0 2.720370 -1.900593 -1.620345 28 6 0 0.557127 -2.079447 -1.685401 29 1 0 -0.295907 -1.399147 -1.747952 30 1 0 0.591363 -2.611399 -2.643219 31 6 0 -0.513897 -2.928888 0.428268 32 1 0 -0.597610 -3.743781 1.147125 33 6 0 0.365366 -3.087390 -0.578917 34 6 0 1.179608 -4.347077 -0.701867 35 1 0 2.248900 -4.141161 -0.835693 36 1 0 1.065415 -4.993839 0.170434 37 1 0 0.871268 -4.917712 -1.585196 38 6 0 -1.450550 -1.780414 0.657301 39 1 0 -1.423825 -1.505861 1.719277 40 1 0 -1.143916 -0.890344 0.100630 41 6 0 -2.914403 -2.080412 0.261748 42 1 0 -2.941888 -2.349508 -0.798237 43 1 0 -3.273603 -2.950934 0.822087 44 6 0 -3.793769 -0.879627 0.523099 45 6 0 -4.006367 0.002635 -0.466531 46 1 0 -3.571918 -0.206000 -1.442810 47 6 0 -4.324049 -0.755210 1.921407 48 1 0 -5.061917 -1.541518 2.115705 49 1 0 -3.523770 -0.892459 2.656246 50 1 0 -4.795908 0.205542 2.125438 51 6 0 -4.754298 1.281771 -0.378655 52 1 0 -5.406769 1.432679 -1.238170 53 1 0 -5.337954 1.387091 0.532662 54 17 0 -3.607241 2.700099 -0.406618 55 7 0 2.720291 5.187467 -0.195931 56 1 0 3.336975 5.627409 0.479291 57 1 0 3.032354 5.498386 -1.110045 58 1 0 1.801707 5.594356 -0.052789 59 1 0 2.519330 2.939044 0.678618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383047 0.1606335 0.1133113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.2176881513 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000041 0.000039 -0.000019 Rot= 1.000000 -0.000015 0.000007 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) = -1298.97042722 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 0.14787929D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92665886D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310329 0.000032681 0.000177552 2 6 -0.000142587 0.000231252 -0.000202146 3 6 -0.000251173 -0.000058941 0.000129068 4 6 -0.000429461 -0.000064409 0.000098785 5 6 -0.000094445 -0.000056761 -0.000069680 6 6 0.000028092 0.000166792 0.000103569 7 1 -0.000000548 -0.000028117 -0.000020314 8 1 0.000173180 0.000001340 -0.000013161 9 1 -0.000112497 0.000182529 -0.000254092 10 1 -0.000001602 0.000006288 0.000008319 11 1 -0.000133114 0.000013166 -0.000011236 12 1 0.000315347 -0.000070734 -0.000005940 13 6 0.000343078 0.000117353 -0.000140740 14 1 0.000117765 0.000306699 -0.000002729 15 1 -0.000038770 0.000009005 -0.000142503 16 1 -0.000281728 -0.000037783 0.000023344 17 6 0.000677252 0.000136738 0.000265384 18 1 0.000072305 0.000106815 0.000040744 19 1 -0.000227403 -0.000690552 0.000126722 20 1 -0.000430989 0.000244760 -0.000450454 21 6 -0.000183335 -0.000580619 0.000248441 22 1 0.000204553 0.000431514 -0.000057576 23 1 -0.000081241 -0.000054811 0.000219822 24 1 -0.000368397 -0.000057965 -0.000419956 25 6 0.000349992 0.000373953 -0.000976936 26 1 0.000070921 -0.000613850 0.000766022 27 1 -0.000763289 0.000481439 0.000032257 28 6 0.000094627 0.000059644 -0.000103605 29 1 -0.000047154 0.000033046 -0.000002832 30 1 -0.000007562 -0.000017389 -0.000009627 31 6 0.000138630 0.000064445 0.000125489 32 1 -0.000005804 -0.000037963 0.000038975 33 6 0.000113796 -0.000012596 0.000130780 34 6 0.000296619 -0.000013269 0.000106487 35 1 -0.000211812 -0.000067057 0.000028604 36 1 0.000024025 0.000106173 -0.000170698 37 1 0.000033435 0.000029749 0.000090055 38 6 0.000079827 0.000018533 0.000109433 39 1 -0.000001101 0.000000771 -0.000000398 40 1 0.000000585 0.000006386 -0.000001876 41 6 0.000107063 -0.000039831 0.000072271 42 1 -0.000002079 0.000000318 -0.000001180 43 1 -0.000001900 0.000002171 -0.000001468 44 6 0.000062244 -0.000063885 0.000038933 45 6 0.000068619 -0.000073126 0.000029278 46 1 -0.000001048 0.000001196 -0.000000303 47 6 0.000017925 -0.000080236 0.000016138 48 1 -0.000005222 -0.000005400 -0.000000908 49 1 0.000007749 -0.000000982 0.000004395 50 1 -0.000007329 0.000011656 0.000003607 51 6 0.000027577 -0.000091678 -0.000000352 52 1 -0.000001603 0.000002144 -0.000001552 53 1 -0.000000881 0.000001132 -0.000000293 54 17 -0.000038138 -0.000185994 0.000011235 55 7 0.000253557 0.000052513 -0.000035208 56 1 0.000009476 0.000007128 0.000006137 57 1 0.000001746 0.000000823 0.000004196 58 1 -0.000013835 0.000009196 0.000001446 59 1 -0.000114270 -0.000245403 0.000040275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976936 RMS 0.000203911 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 = 0.18583 NET REACTION COORDINATE UP TO THIS POINT = 7.84978 # 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 2.318443 1.195745 -0.530537 2 6 0 1.849459 -0.381845 -0.310429 3 6 0 2.653949 -0.828242 0.806895 4 6 0 2.366882 -0.250729 2.118406 5 6 0 2.870758 1.237152 1.968775 6 6 0 2.157572 1.910157 0.815437 7 1 0 0.826874 -0.230835 0.046588 8 1 0 1.295388 -0.216918 2.325856 9 1 0 2.898445 -0.748785 2.929954 10 1 0 2.656607 1.728253 2.921390 11 1 0 3.957099 1.248570 1.843288 12 1 0 1.090177 1.990011 1.050196 13 6 0 1.340824 1.809055 -1.534966 14 1 0 1.554091 2.881851 -1.584220 15 1 0 1.455366 1.405924 -2.542911 16 1 0 0.300115 1.688085 -1.222802 17 6 0 3.742714 1.288099 -1.070949 18 1 0 3.864794 0.711346 -1.991435 19 1 0 3.955069 2.332602 -1.308753 20 1 0 4.502281 0.956758 -0.359760 21 6 0 3.852837 -1.665445 0.655270 22 1 0 3.502525 -2.706739 0.742743 23 1 0 4.328353 -1.579915 -0.321676 24 1 0 4.570030 -1.508816 1.461378 25 6 0 1.843372 -1.238779 -1.581115 26 1 0 1.909640 -0.603642 -2.464961 27 1 0 2.714247 -1.895811 -1.622860 28 6 0 0.554823 -2.078571 -1.686341 29 1 0 -0.300526 -1.400866 -1.748551 30 1 0 0.589045 -2.612097 -2.643316 31 6 0 -0.509991 -2.927372 0.431287 32 1 0 -0.590790 -3.741443 1.151673 33 6 0 0.367518 -3.085741 -0.577655 34 6 0 1.183014 -4.344684 -0.700764 35 1 0 2.251318 -4.138306 -0.838429 36 1 0 1.072118 -4.989861 0.172718 37 1 0 0.872410 -4.917361 -1.581824 38 6 0 -1.448330 -1.780130 0.660146 39 1 0 -1.422538 -1.505851 1.722206 40 1 0 -1.142466 -0.889518 0.103909 41 6 0 -2.911703 -2.081510 0.263616 42 1 0 -2.938234 -2.350803 -0.796350 43 1 0 -3.270548 -2.952240 0.823846 44 6 0 -3.792214 -0.881335 0.524178 45 6 0 -4.004745 0.000654 -0.465716 46 1 0 -3.569432 -0.207805 -1.441655 47 6 0 -4.323638 -0.757218 1.922087 48 1 0 -5.061025 -1.544134 2.115869 49 1 0 -3.523793 -0.893801 2.657549 50 1 0 -4.796457 0.203168 2.125730 51 6 0 -4.753682 1.279284 -0.378596 52 1 0 -5.405935 1.429361 -1.238433 53 1 0 -5.337805 1.384439 0.532445 54 17 0 -3.607653 2.698426 -0.406589 55 7 0 2.725278 5.188883 -0.196652 56 1 0 3.343134 5.626548 0.479238 57 1 0 3.038021 5.500548 -1.110285 58 1 0 1.807522 5.597789 -0.052908 59 1 0 2.519759 2.937975 0.679926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383103 0.1607241 0.1133684 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.5681310392 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000055 0.000059 0.000008 Rot= 1.000000 -0.000004 0.000006 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) = -1298.97047579 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 0.14721569D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92736848D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155081 0.000118596 -0.000262063 2 6 -0.000135752 0.000076928 -0.000066945 3 6 -0.000380307 -0.000015275 -0.000235192 4 6 -0.000234949 0.000017375 -0.000209785 5 6 -0.000099813 -0.000191862 0.000096055 6 6 0.000286090 -0.000393062 -0.000177329 7 1 0.000024656 0.000018769 0.000006943 8 1 -0.000122819 0.000016773 0.000009575 9 1 0.000088394 -0.000136928 0.000203676 10 1 0.000002458 0.000020309 -0.000001692 11 1 0.000167870 -0.000044725 0.000014609 12 1 -0.000640309 0.000123589 0.000023613 13 6 0.000377522 0.000573148 -0.000129683 14 1 -0.000198598 -0.000503183 -0.000009224 15 1 0.000048902 0.000033303 0.000295004 16 1 0.000201347 0.000060658 -0.000012223 17 6 -0.000348458 -0.000390177 -0.000163482 18 1 -0.000011100 -0.000063752 -0.000003538 19 1 0.000213205 0.000631556 -0.000150066 20 1 0.000351982 -0.000237321 0.000394523 21 6 -0.000718233 0.000247595 -0.000272844 22 1 -0.000236346 -0.000516800 0.000065241 23 1 0.000083330 0.000063953 -0.000242386 24 1 0.000466839 0.000068943 0.000535993 25 6 -0.000497302 0.000038125 0.000374751 26 1 -0.000050576 0.000379088 -0.000455357 27 1 0.000463208 -0.000288141 -0.000029372 28 6 -0.000200817 -0.000020408 0.000053436 29 1 0.000049150 -0.000035456 0.000005389 30 1 0.000005972 0.000010750 0.000008154 31 6 0.000166138 0.000049068 0.000135875 32 1 0.000002704 0.000047643 -0.000049190 33 6 0.000059842 0.000110677 -0.000000524 34 6 0.000090497 0.000109982 0.000004744 35 1 0.000025400 0.000013937 -0.000007543 36 1 -0.000000948 -0.000013186 0.000026534 37 1 0.000005528 0.000006980 0.000010048 38 6 0.000097053 0.000009732 0.000122525 39 1 -0.000001584 -0.000001820 -0.000004456 40 1 -0.000002204 -0.000007395 -0.000000560 41 6 0.000116233 -0.000039013 0.000072079 42 1 -0.000002264 0.000003375 0.000000991 43 1 -0.000002531 0.000002990 -0.000001781 44 6 0.000066609 -0.000069278 0.000042279 45 6 0.000072270 -0.000074532 0.000030935 46 1 -0.000002212 0.000004055 0.000001109 47 6 0.000014067 -0.000086537 0.000024211 48 1 0.000002628 0.000005284 -0.000001457 49 1 -0.000001540 0.000002764 -0.000002138 50 1 0.000000994 -0.000000357 -0.000002755 51 6 0.000030868 -0.000099406 -0.000001138 52 1 0.000003179 0.000003832 0.000001641 53 1 0.000001647 0.000003875 -0.000001659 54 17 -0.000046592 -0.000199450 0.000011455 55 7 0.000228495 0.000154520 0.000065011 56 1 -0.000090975 -0.000057311 -0.000083732 57 1 0.000001949 -0.000002013 -0.000002531 58 1 0.000103183 -0.000037414 -0.000006255 59 1 0.000261102 0.000496631 -0.000049499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718233 RMS 0.000193377 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 = 0.18284 NET REACTION COORDINATE UP TO THIS POINT = 8.03262 # 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 2.320123 1.198478 -0.532117 2 6 0 1.846435 -0.378168 -0.313438 3 6 0 2.646851 -0.828476 0.805148 4 6 0 2.358497 -0.251658 2.116682 5 6 0 2.868140 1.234274 1.968964 6 6 0 2.160267 1.912423 0.814239 7 1 0 0.823749 -0.223873 0.041685 8 1 0 1.286224 -0.213557 2.321086 9 1 0 2.885756 -0.752837 2.929918 10 1 0 2.654441 1.725997 2.921397 11 1 0 3.955212 1.240855 1.845705 12 1 0 1.090556 2.001098 1.045482 13 6 0 1.346484 1.814497 -1.537059 14 1 0 1.560251 2.885470 -1.586960 15 1 0 1.462667 1.410442 -2.543578 16 1 0 0.305418 1.695887 -1.226565 17 6 0 3.746042 1.285460 -1.069721 18 1 0 3.868669 0.706559 -1.988810 19 1 0 3.965612 2.329946 -1.308466 20 1 0 4.502323 0.949908 -0.354919 21 6 0 3.843151 -1.669650 0.655871 22 1 0 3.484111 -2.711257 0.735367 23 1 0 4.324217 -1.581105 -0.319030 24 1 0 4.558335 -1.522597 1.468964 25 6 0 1.839606 -1.234820 -1.584172 26 1 0 1.898819 -0.597447 -2.468598 27 1 0 2.714589 -1.888156 -1.630368 28 6 0 0.553121 -2.078552 -1.686195 29 1 0 -0.303695 -1.402881 -1.748022 30 1 0 0.587330 -2.612890 -2.642681 31 6 0 -0.506405 -2.925897 0.434107 32 1 0 -0.584815 -3.739106 1.155511 33 6 0 0.369361 -3.084486 -0.576375 34 6 0 1.186018 -4.342566 -0.699695 35 1 0 2.253544 -4.135096 -0.839947 36 1 0 1.077805 -4.986843 0.174516 37 1 0 0.874582 -4.916561 -1.579252 38 6 0 -1.446120 -1.779797 0.662877 39 1 0 -1.421200 -1.505830 1.725013 40 1 0 -1.140965 -0.888713 0.107060 41 6 0 -2.908995 -2.082529 0.265380 42 1 0 -2.934574 -2.351911 -0.794581 43 1 0 -3.267486 -2.953504 0.825437 44 6 0 -3.790649 -0.883027 0.525233 45 6 0 -4.003137 -0.001274 -0.464880 46 1 0 -3.566966 -0.209463 -1.440493 47 6 0 -4.323184 -0.759209 1.922736 48 1 0 -5.060055 -1.546709 2.116061 49 1 0 -3.523777 -0.894998 2.658823 50 1 0 -4.796976 0.200801 2.125880 51 6 0 -4.753068 1.276825 -0.378457 52 1 0 -5.405029 1.426160 -1.238639 53 1 0 -5.337678 1.381834 0.532282 54 17 0 -3.608068 2.696749 -0.406377 55 7 0 2.730138 5.190244 -0.197166 56 1 0 3.347002 5.628207 0.478980 57 1 0 3.043413 5.501992 -1.110588 58 1 0 1.812231 5.598408 -0.054050 59 1 0 2.531488 2.939380 0.680394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383143 0.1608141 0.1134208 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.8113922857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000057 0.000014 -0.000011 Rot= 1.000000 -0.000005 0.000011 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) = -1298.97052246 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 0.14612101D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92991573D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330295 0.000005637 0.000055529 2 6 -0.000130392 0.000206303 -0.000184420 3 6 -0.000201091 -0.000085766 0.000127513 4 6 -0.000526137 -0.000043191 0.000017846 5 6 -0.000120882 0.000033984 -0.000098545 6 6 -0.000115670 0.000721138 0.000097490 7 1 -0.000028797 -0.000017046 0.000013677 8 1 0.000082446 -0.000028337 -0.000010386 9 1 -0.000058405 0.000077204 -0.000135201 10 1 -0.000000772 -0.000020864 -0.000002507 11 1 -0.000123802 0.000048544 -0.000009273 12 1 0.000802965 -0.000128998 -0.000034927 13 6 0.000060355 -0.000093175 -0.000059077 14 1 0.000202182 0.000520868 0.000034292 15 1 -0.000045719 -0.000069462 -0.000250435 16 1 -0.000084083 -0.000059009 -0.000005043 17 6 0.000467705 0.000060967 0.000258233 18 1 -0.000074034 -0.000010880 -0.000049383 19 1 -0.000137786 -0.000380230 0.000147839 20 1 -0.000168583 0.000151285 -0.000213782 21 6 -0.000160004 -0.000928348 0.000524329 22 1 0.000400841 0.000834873 -0.000106496 23 1 -0.000093982 -0.000074639 0.000287831 24 1 -0.000682972 -0.000075036 -0.000790928 25 6 0.000002617 0.000260881 -0.000443297 26 1 0.000021604 -0.000206231 0.000257889 27 1 -0.000236141 0.000159484 0.000011595 28 6 -0.000016584 0.000040739 -0.000042210 29 1 -0.000014929 0.000021363 0.000003190 30 1 0.000003508 -0.000003396 -0.000002433 31 6 0.000159610 0.000072252 0.000106250 32 1 -0.000007578 -0.000024909 0.000016974 33 6 0.000074308 0.000024482 0.000094703 34 6 0.000047571 0.000210767 0.000078195 35 1 0.000187162 0.000049969 -0.000036663 36 1 -0.000022425 -0.000097655 0.000151961 37 1 -0.000069402 -0.000072039 -0.000136954 38 6 0.000093272 0.000022105 0.000124394 39 1 -0.000000496 -0.000000081 -0.000002678 40 1 -0.000001032 0.000003520 -0.000003302 41 6 0.000119959 -0.000037727 0.000078299 42 1 -0.000003339 0.000000821 -0.000003388 43 1 -0.000002279 -0.000000049 -0.000001838 44 6 0.000066569 -0.000065831 0.000042018 45 6 0.000075430 -0.000077446 0.000032062 46 1 -0.000001496 0.000001586 -0.000001236 47 6 0.000015069 -0.000082394 0.000025257 48 1 0.000000063 0.000001250 0.000000820 49 1 -0.000002052 0.000001943 -0.000003175 50 1 0.000000955 -0.000001057 -0.000000602 51 6 0.000032207 -0.000099177 -0.000001996 52 1 -0.000001736 0.000003097 -0.000000574 53 1 -0.000000963 0.000001383 0.000000561 54 17 -0.000041738 -0.000197476 0.000011867 55 7 0.000289464 -0.000005580 -0.000120364 56 1 0.000082495 0.000049726 0.000089703 57 1 -0.000008140 -0.000006067 0.000001190 58 1 -0.000099243 0.000035481 0.000006790 59 1 -0.000335967 -0.000629555 0.000052817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928348 RMS 0.000205706 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 = 0.18443 NET REACTION COORDINATE UP TO THIS POINT = 8.21705 # 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 2.322772 1.199471 -0.532888 2 6 0 1.842735 -0.375128 -0.316384 3 6 0 2.638734 -0.829865 0.804032 4 6 0 2.349860 -0.251653 2.114921 5 6 0 2.866688 1.232675 1.968749 6 6 0 2.162757 1.913215 0.813665 7 1 0 0.819505 -0.217300 0.036210 8 1 0 1.277084 -0.209056 2.316791 9 1 0 2.873079 -0.755615 2.929145 10 1 0 2.653129 1.724446 2.921164 11 1 0 3.953950 1.235115 1.847354 12 1 0 1.095028 2.001114 1.044816 13 6 0 1.352485 1.820523 -1.539090 14 1 0 1.571587 2.891876 -1.585616 15 1 0 1.468682 1.418188 -2.546663 16 1 0 0.310343 1.704898 -1.230674 17 6 0 3.749664 1.282377 -1.068195 18 1 0 3.868641 0.707072 -1.990238 19 1 0 3.973329 2.326978 -1.301378 20 1 0 4.504546 0.940583 -0.354920 21 6 0 3.833296 -1.673668 0.656179 22 1 0 3.479823 -2.712304 0.742534 23 1 0 4.312747 -1.590327 -0.318721 24 1 0 4.547554 -1.519306 1.463677 25 6 0 1.835547 -1.230611 -1.587689 26 1 0 1.890046 -0.592265 -2.471432 27 1 0 2.712482 -1.880865 -1.636927 28 6 0 0.551236 -2.078195 -1.686565 29 1 0 -0.307479 -1.404797 -1.747968 30 1 0 0.585394 -2.613797 -2.642351 31 6 0 -0.502759 -2.924448 0.436966 32 1 0 -0.578725 -3.736895 1.159548 33 6 0 0.371428 -3.083072 -0.574967 34 6 0 1.189278 -4.340300 -0.698718 35 1 0 2.256296 -4.131030 -0.848023 36 1 0 1.088236 -4.981811 0.179573 37 1 0 0.871847 -4.918271 -1.574534 38 6 0 -1.443946 -1.779464 0.665546 39 1 0 -1.419899 -1.505723 1.727741 40 1 0 -1.139521 -0.887920 0.110070 41 6 0 -2.906335 -2.083514 0.267089 42 1 0 -2.930983 -2.352992 -0.792877 43 1 0 -3.264480 -2.954750 0.826953 44 6 0 -3.789124 -0.884659 0.526222 45 6 0 -4.001556 -0.003159 -0.464131 46 1 0 -3.564561 -0.211129 -1.439425 47 6 0 -4.322763 -0.761126 1.923331 48 1 0 -5.059181 -1.549155 2.116218 49 1 0 -3.523790 -0.896233 2.660011 50 1 0 -4.797419 0.198542 2.126039 51 6 0 -4.752477 1.274423 -0.378397 52 1 0 -5.404225 1.423005 -1.238876 53 1 0 -5.337536 1.379251 0.532079 54 17 0 -3.608487 2.695131 -0.406298 55 7 0 2.734716 5.191622 -0.197820 56 1 0 3.352175 5.628365 0.478913 57 1 0 3.048252 5.503960 -1.110947 58 1 0 1.817048 5.600631 -0.054307 59 1 0 2.532813 2.938630 0.680851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383337 0.1609018 0.1134763 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.1434283709 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000058 0.000081 -0.000002 Rot= 1.000000 -0.000005 0.000003 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) = -1298.97056864 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 0.14415270D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93062047D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045119 0.000101118 0.000011217 2 6 -0.000181514 0.000173448 -0.000061549 3 6 -0.000618583 0.000123521 -0.000332796 4 6 -0.000360804 -0.000034901 0.000033246 5 6 -0.000009860 -0.000280696 0.000064545 6 6 0.000275592 -0.000518267 -0.000070042 7 1 0.000099110 -0.000019406 -0.000022990 8 1 0.000227997 -0.000002118 -0.000022984 9 1 -0.000078240 0.000131440 -0.000128431 10 1 0.000006074 -0.000001743 0.000006673 11 1 -0.000097254 -0.000017024 0.000008108 12 1 -0.000532232 0.000087561 0.000032668 13 6 0.000471772 0.000535619 -0.000015669 14 1 -0.000094493 -0.000269714 -0.000021897 15 1 0.000007906 0.000023793 -0.000017853 16 1 0.000014602 0.000010124 0.000012546 17 6 0.000284440 -0.000096440 0.000086816 18 1 0.000106211 0.000098055 0.000071640 19 1 -0.000056111 -0.000236158 -0.000004616 20 1 -0.000228576 0.000065060 -0.000192432 21 6 -0.000824858 0.000886085 -0.000715600 22 1 -0.000620941 -0.001351092 0.000165906 23 1 0.000140978 0.000131527 -0.000410219 24 1 0.001060847 0.000132378 0.001171815 25 6 -0.000116282 0.000166930 -0.000248441 26 1 0.000005472 -0.000131555 0.000149573 27 1 -0.000169258 0.000092693 0.000012858 28 6 -0.000064890 0.000012111 -0.000028991 29 1 0.000014332 -0.000012075 -0.000000689 30 1 -0.000002236 -0.000002261 0.000003940 31 6 0.000151659 0.000086952 0.000151957 32 1 0.000001785 -0.000001575 0.000005143 33 6 0.000125357 0.000093734 0.000030124 34 6 0.000435382 -0.000164451 0.000035224 35 1 -0.000479352 -0.000135774 0.000078374 36 1 0.000051729 0.000245595 -0.000386279 37 1 0.000135519 0.000148855 0.000302139 38 6 0.000099151 0.000011808 0.000120738 39 1 -0.000001998 -0.000001610 -0.000001096 40 1 -0.000000260 -0.000003258 -0.000000649 41 6 0.000116926 -0.000041586 0.000076125 42 1 -0.000001955 0.000001532 0.000000201 43 1 -0.000001587 0.000002414 -0.000000895 44 6 0.000069572 -0.000069624 0.000043571 45 6 0.000074489 -0.000077304 0.000032467 46 1 -0.000000987 0.000002028 -0.000000387 47 6 0.000020081 -0.000085954 0.000024856 48 1 -0.000000261 0.000000786 -0.000001227 49 1 -0.000000797 0.000001628 -0.000001543 50 1 -0.000001381 0.000001860 -0.000000549 51 6 0.000031755 -0.000101257 0.000000137 52 1 0.000000661 0.000002428 -0.000000634 53 1 0.000001152 0.000002468 -0.000001361 54 17 -0.000044455 -0.000203880 0.000012135 55 7 0.000251573 0.000106599 0.000023623 56 1 -0.000045106 -0.000029272 -0.000046917 57 1 0.000001596 0.000003167 0.000001044 58 1 0.000049677 -0.000016420 -0.000006071 59 1 0.000255757 0.000422101 -0.000026602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351092 RMS 0.000248236 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 = 0.18315 NET REACTION COORDINATE UP TO THIS POINT = 8.40021 # 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 2.324779 1.200399 -0.533871 2 6 0 1.839481 -0.371528 -0.319351 3 6 0 2.632160 -0.829147 0.802045 4 6 0 2.342777 -0.251868 2.113154 5 6 0 2.863534 1.230059 1.969093 6 6 0 2.164460 1.913846 0.812867 7 1 0 0.816418 -0.211350 0.031743 8 1 0 1.271007 -0.207495 2.314138 9 1 0 2.863910 -0.756558 2.926802 10 1 0 2.650059 1.722006 2.921437 11 1 0 3.950564 1.229464 1.849312 12 1 0 1.095377 2.007103 1.041024 13 6 0 1.359099 1.827022 -1.541313 14 1 0 1.581088 2.897974 -1.583035 15 1 0 1.477655 1.428780 -2.550718 16 1 0 0.315571 1.712730 -1.236912 17 6 0 3.752400 1.279887 -1.067336 18 1 0 3.872393 0.705287 -1.989449 19 1 0 3.977065 2.323027 -1.300275 20 1 0 4.505356 0.937747 -0.354041 21 6 0 3.823829 -1.677819 0.657023 22 1 0 3.454854 -2.717910 0.732914 23 1 0 4.310101 -1.591133 -0.315660 24 1 0 4.536760 -1.538077 1.474851 25 6 0 1.831519 -1.227352 -1.590310 26 1 0 1.883989 -0.589935 -2.473571 27 1 0 2.708439 -1.875858 -1.640305 28 6 0 0.549132 -2.077710 -1.687081 29 1 0 -0.311365 -1.406584 -1.748178 30 1 0 0.583379 -2.614463 -2.642202 31 6 0 -0.498977 -2.922856 0.439865 32 1 0 -0.571660 -3.734265 1.164153 33 6 0 0.373298 -3.081534 -0.573913 34 6 0 1.192446 -4.337974 -0.697710 35 1 0 2.257885 -4.128620 -0.849092 36 1 0 1.093719 -4.977986 0.180592 37 1 0 0.874392 -4.917342 -1.571310 38 6 0 -1.441793 -1.779153 0.668358 39 1 0 -1.418627 -1.505809 1.730670 40 1 0 -1.138081 -0.887045 0.113432 41 6 0 -2.903697 -2.084576 0.268937 42 1 0 -2.927317 -2.354279 -0.790990 43 1 0 -3.261389 -2.956039 0.828732 44 6 0 -3.787623 -0.886338 0.527297 45 6 0 -3.999950 -0.005081 -0.463297 46 1 0 -3.562001 -0.212878 -1.438209 47 6 0 -4.322358 -0.763135 1.924015 48 1 0 -5.058096 -1.551926 2.116465 49 1 0 -3.523786 -0.897376 2.661299 50 1 0 -4.798160 0.196056 2.126282 51 6 0 -4.751855 1.271990 -0.378321 52 1 0 -5.403343 1.419681 -1.239152 53 1 0 -5.337395 1.376596 0.531867 54 17 0 -3.608920 2.693544 -0.406218 55 7 0 2.739511 5.192901 -0.198636 56 1 0 3.356734 5.628534 0.478917 57 1 0 3.054016 5.506121 -1.111158 58 1 0 1.822119 5.602365 -0.055398 59 1 0 2.540409 2.938471 0.681726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383423 0.1609902 0.1135314 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.4665842635 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000036 0.000003 0.000012 Rot= 1.000000 -0.000008 0.000011 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) = -1298.97061124 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 0.14380295D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93371872D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073735 0.000157412 -0.000207560 2 6 -0.000145681 0.000142325 -0.000251813 3 6 -0.000013471 -0.000255578 0.000253307 4 6 -0.000205356 0.000074928 -0.000418261 5 6 -0.000246323 0.000057999 -0.000039622 6 6 0.000046853 0.000360419 -0.000018875 7 1 -0.000096325 0.000022937 0.000044850 8 1 -0.000499114 0.000074898 0.000056979 9 1 0.000225830 -0.000313952 0.000362210 10 1 -0.000007038 0.000024037 -0.000002110 11 1 0.000191053 -0.000006064 -0.000002094 12 1 0.000210558 -0.000019393 -0.000035861 13 6 0.000391507 0.000434142 -0.000254591 14 1 -0.000127767 -0.000251498 0.000002033 15 1 0.000010743 0.000002727 0.000278935 16 1 0.000042865 0.000015811 0.000001236 17 6 -0.000196550 -0.000352344 -0.000120351 18 1 -0.000013505 -0.000072895 -0.000011173 19 1 0.000198734 0.000560443 -0.000148382 20 1 0.000297468 -0.000210871 0.000359766 21 6 -0.000215932 -0.001659994 0.000950754 22 1 0.000839393 0.001690742 -0.000193842 23 1 -0.000131629 -0.000126219 0.000414378 24 1 -0.001181047 -0.000129338 -0.001362677 25 6 -0.000443969 0.000146279 0.000208345 26 1 -0.000018687 0.000322959 -0.000385543 27 1 0.000445000 -0.000263902 -0.000022147 28 6 -0.000187837 -0.000011590 0.000038358 29 1 0.000011349 0.000001008 0.000002400 30 1 0.000011155 0.000011206 -0.000002983 31 6 0.000225153 0.000029679 0.000137572 32 1 -0.000018380 0.000053792 -0.000075403 33 6 0.000023704 0.000063162 0.000089134 34 6 -0.000075789 0.000277746 0.000049442 35 1 0.000302171 0.000087103 -0.000064106 36 1 -0.000037718 -0.000159754 0.000229446 37 1 -0.000063410 -0.000086211 -0.000164894 38 6 0.000106665 0.000021719 0.000150573 39 1 -0.000004454 0.000000086 -0.000011965 40 1 -0.000006970 -0.000002740 -0.000007191 41 6 0.000145032 -0.000043190 0.000087424 42 1 -0.000011970 0.000005094 -0.000004676 43 1 -0.000010715 0.000006234 -0.000005955 44 6 0.000078636 -0.000079058 0.000046763 45 6 0.000091975 -0.000086117 0.000036037 46 1 -0.000008052 0.000008271 -0.000001589 47 6 0.000013003 -0.000104353 0.000027875 48 1 0.000002037 0.000010761 -0.000001544 49 1 -0.000001921 0.000006820 -0.000005595 50 1 0.000000151 0.000002424 -0.000002423 51 6 0.000039412 -0.000113946 -0.000005423 52 1 0.000000404 0.000012739 0.000001764 53 1 -0.000000302 0.000010740 -0.000000260 54 17 -0.000056407 -0.000221709 0.000012532 55 7 0.000327201 0.000075637 -0.000061521 56 1 -0.000007888 -0.000006103 0.000009831 57 1 -0.000012228 -0.000012485 0.000011137 58 1 -0.000036454 0.000010155 0.000008911 59 1 -0.000121427 -0.000193130 0.000018439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690742 RMS 0.000292051 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 = 0.18226 NET REACTION COORDINATE UP TO THIS POINT = 8.58247 # 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 2.326611 1.203374 -0.535363 2 6 0 1.836509 -0.368162 -0.322178 3 6 0 2.624463 -0.831228 0.801268 4 6 0 2.334415 -0.252372 2.111529 5 6 0 2.861947 1.228329 1.968911 6 6 0 2.167194 1.915823 0.812010 7 1 0 0.812861 -0.203908 0.026413 8 1 0 1.260305 -0.200897 2.308278 9 1 0 2.849764 -0.761858 2.928175 10 1 0 2.648213 1.720406 2.921141 11 1 0 3.949633 1.223281 1.851583 12 1 0 1.098215 2.013087 1.038402 13 6 0 1.364386 1.832312 -1.543443 14 1 0 1.586616 2.901974 -1.585179 15 1 0 1.484760 1.433540 -2.551694 16 1 0 0.320328 1.719503 -1.240972 17 6 0 3.756142 1.277186 -1.065800 18 1 0 3.876843 0.700563 -1.986546 19 1 0 3.989011 2.320220 -1.299466 20 1 0 4.505079 0.929765 -0.348555 21 6 0 3.813915 -1.683146 0.657109 22 1 0 3.452661 -2.719943 0.736134 23 1 0 4.299398 -1.598152 -0.315012 24 1 0 4.524996 -1.537501 1.469770 25 6 0 1.827971 -1.223072 -1.593598 26 1 0 1.872597 -0.582856 -2.477230 27 1 0 2.709496 -1.867476 -1.648813 28 6 0 0.547632 -2.077631 -1.686855 29 1 0 -0.314404 -1.408465 -1.747479 30 1 0 0.581781 -2.615143 -2.641533 31 6 0 -0.495627 -2.921486 0.442465 32 1 0 -0.566530 -3.732191 1.167343 33 6 0 0.375097 -3.080392 -0.572582 34 6 0 1.195452 -4.335882 -0.696630 35 1 0 2.260443 -4.124919 -0.849821 36 1 0 1.098913 -4.975731 0.182054 37 1 0 0.877469 -4.916098 -1.569501 38 6 0 -1.439640 -1.778786 0.670956 39 1 0 -1.417315 -1.505797 1.733352 40 1 0 -1.136641 -0.886183 0.116458 41 6 0 -2.901052 -2.085496 0.270604 42 1 0 -2.923806 -2.355286 -0.789320 43 1 0 -3.258427 -2.957190 0.830224 44 6 0 -3.786102 -0.887937 0.528289 45 6 0 -3.998383 -0.006890 -0.462502 46 1 0 -3.559626 -0.214401 -1.437110 47 6 0 -4.321932 -0.765093 1.924615 48 1 0 -5.056830 -1.554746 2.116737 49 1 0 -3.523687 -0.898137 2.662487 50 1 0 -4.799093 0.193556 2.126333 51 6 0 -4.751285 1.269650 -0.378196 52 1 0 -5.402509 1.416645 -1.239344 53 1 0 -5.337292 1.374127 0.531707 54 17 0 -3.609384 2.691991 -0.406034 55 7 0 2.743827 5.194296 -0.199218 56 1 0 3.361089 5.628778 0.479073 57 1 0 3.059225 5.507824 -1.111305 58 1 0 1.826700 5.604584 -0.056210 59 1 0 2.546851 2.939081 0.682380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383399 0.1610737 0.1135781 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.6803744581 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000081 0.000068 -0.000023 Rot= 1.000000 -0.000003 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) = -1298.97066673 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 0.14041808D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93348138D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444824 -0.000101019 0.000027397 2 6 -0.000128543 0.000180357 -0.000016308 3 6 -0.000669659 0.000125715 -0.000360140 4 6 -0.000868674 -0.000172719 0.000357765 5 6 -0.000079353 -0.000232178 0.000025202 6 6 0.000102538 0.000124081 -0.000026920 7 1 0.000117664 -0.000069548 -0.000012602 8 1 0.000703569 -0.000139781 -0.000065186 9 1 -0.000245862 0.000390436 -0.000446724 10 1 0.000019940 0.000005835 -0.000000966 11 1 -0.000091199 0.000025399 -0.000009596 12 1 0.000139704 -0.000036470 0.000031164 13 6 0.000158895 -0.000039240 -0.000098608 14 1 0.000184784 0.000497681 0.000030395 15 1 -0.000047964 -0.000057276 -0.000174129 16 1 -0.000098329 -0.000051637 0.000002859 17 6 0.000566288 0.000100222 0.000377649 18 1 -0.000101569 -0.000026696 -0.000069329 19 1 -0.000216320 -0.000529333 0.000204446 20 1 -0.000249995 0.000242356 -0.000314842 21 6 -0.000682393 0.000849375 -0.000628915 22 1 -0.000552730 -0.001160560 0.000126883 23 1 0.000109554 0.000067509 -0.000227173 24 1 0.000786846 0.000106375 0.000875433 25 6 0.000045620 0.000328446 -0.000618387 26 1 0.000061159 -0.000358382 0.000444998 27 1 -0.000454790 0.000259916 0.000035123 28 6 -0.000006916 0.000053576 -0.000062762 29 1 0.000011130 0.000012034 0.000002370 30 1 0.000000591 -0.000008118 -0.000001381 31 6 0.000139755 0.000122389 0.000143550 32 1 -0.000014931 -0.000063085 0.000047384 33 6 0.000148581 0.000040791 0.000041298 34 6 0.000103553 0.000301400 0.000094680 35 1 0.000231621 0.000066113 -0.000027432 36 1 -0.000039129 -0.000137564 0.000232394 37 1 -0.000139462 -0.000126091 -0.000234670 38 6 0.000115491 0.000023940 0.000138054 39 1 -0.000001447 -0.000003260 -0.000006161 40 1 -0.000000353 -0.000002429 -0.000008500 41 6 0.000129006 -0.000041299 0.000086996 42 1 -0.000007372 0.000004605 -0.000005325 43 1 -0.000005826 0.000002696 -0.000005041 44 6 0.000075177 -0.000072125 0.000049774 45 6 0.000085953 -0.000083279 0.000035936 46 1 -0.000004598 0.000005006 -0.000002907 47 6 0.000012317 -0.000093140 0.000033883 48 1 0.000004206 0.000010479 -0.000000559 49 1 -0.000008223 0.000005115 -0.000008869 50 1 0.000006391 -0.000007357 -0.000004679 51 6 0.000037534 -0.000109473 -0.000002290 52 1 -0.000001920 0.000007440 -0.000000453 53 1 0.000000200 0.000004921 -0.000000597 54 17 -0.000049606 -0.000220729 0.000013164 55 7 0.000294558 0.000096689 -0.000013549 56 1 -0.000022472 -0.000005627 -0.000008691 57 1 -0.000009708 -0.000007316 -0.000001248 58 1 0.000015315 -0.000010123 -0.000001264 59 1 -0.000053420 -0.000095041 0.000007407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160560 RMS 0.000246955 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 = 0.17928 NET REACTION COORDINATE UP TO THIS POINT = 8.76175 # 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 2.329255 1.203465 -0.535921 2 6 0 1.832740 -0.365135 -0.325067 3 6 0 2.617074 -0.830709 0.799202 4 6 0 2.326071 -0.252563 2.109736 5 6 0 2.859274 1.225839 1.969082 6 6 0 2.169390 1.916450 0.811263 7 1 0 0.809193 -0.198612 0.021777 8 1 0 1.254039 -0.200766 2.306081 9 1 0 2.839814 -0.761878 2.925105 10 1 0 2.646361 1.718699 2.921122 11 1 0 3.947222 1.216310 1.853416 12 1 0 1.100846 2.016293 1.036328 13 6 0 1.370875 1.838044 -1.545583 14 1 0 1.599621 2.907990 -1.584238 15 1 0 1.491131 1.440364 -2.554425 16 1 0 0.325356 1.729494 -1.245399 17 6 0 3.759477 1.273660 -1.064078 18 1 0 3.878116 0.698050 -1.985957 19 1 0 3.993355 2.315440 -1.295471 20 1 0 4.507046 0.925053 -0.347831 21 6 0 3.804656 -1.685244 0.657431 22 1 0 3.434067 -2.722710 0.732737 23 1 0 4.294110 -1.601077 -0.313339 24 1 0 4.514784 -1.546603 1.475604 25 6 0 1.823714 -1.219317 -1.596760 26 1 0 1.866661 -0.579888 -2.479197 27 1 0 2.704987 -1.861783 -1.652925 28 6 0 0.545487 -2.077011 -1.687553 29 1 0 -0.318429 -1.410192 -1.747724 30 1 0 0.579633 -2.615903 -2.641467 31 6 0 -0.491879 -2.919935 0.445386 32 1 0 -0.559910 -3.729864 1.171653 33 6 0 0.377158 -3.078759 -0.571333 34 6 0 1.198760 -4.333414 -0.695791 35 1 0 2.263180 -4.120299 -0.862436 36 1 0 1.112643 -4.968718 0.189493 37 1 0 0.871152 -4.919858 -1.563025 38 6 0 -1.437490 -1.778478 0.673690 39 1 0 -1.416029 -1.505756 1.736147 40 1 0 -1.135186 -0.885434 0.119554 41 6 0 -2.898411 -2.086483 0.272348 42 1 0 -2.920199 -2.356269 -0.787603 43 1 0 -3.255467 -2.958467 0.831700 44 6 0 -3.784588 -0.889572 0.529336 45 6 0 -3.996794 -0.008767 -0.461689 46 1 0 -3.557187 -0.216032 -1.435969 47 6 0 -4.321552 -0.767028 1.925247 48 1 0 -5.055652 -1.557478 2.117058 49 1 0 -3.523696 -0.898920 2.663732 50 1 0 -4.799970 0.191094 2.126350 51 6 0 -4.750680 1.267253 -0.378101 52 1 0 -5.401677 1.413473 -1.239555 53 1 0 -5.337142 1.371564 0.531528 54 17 0 -3.609785 2.690347 -0.405938 55 7 0 2.748658 5.195610 -0.199860 56 1 0 3.365101 5.630001 0.479108 57 1 0 3.064704 5.509634 -1.111551 58 1 0 1.831333 5.605452 -0.057414 59 1 0 2.551602 2.938403 0.682777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383844 0.1611600 0.1136389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.0716433402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000047 0.000017 0.000013 Rot= 1.000000 -0.000004 0.000006 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) = -1298.97071967 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 0.14070578D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93702368D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120557 0.000231741 -0.000089291 2 6 -0.000206041 0.000232749 -0.000267938 3 6 -0.000268358 -0.000080185 0.000118884 4 6 0.000065796 0.000168922 -0.000540411 5 6 -0.000024020 -0.000080569 -0.000023897 6 6 0.000226153 -0.000147857 -0.000015446 7 1 -0.000074344 0.000047859 0.000022989 8 1 -0.000652888 0.000150793 0.000071594 9 1 0.000267396 -0.000331443 0.000399826 10 1 -0.000004825 -0.000026733 0.000002019 11 1 -0.000143877 0.000025361 0.000008185 12 1 -0.000179107 0.000015666 -0.000011790 13 6 0.000484633 0.000669391 0.000084674 14 1 -0.000160129 -0.000445834 -0.000026040 15 1 0.000010009 -0.000003095 -0.000087310 16 1 0.000149071 0.000002770 0.000007763 17 6 -0.000156417 -0.000406962 -0.000140944 18 1 0.000046006 0.000056792 0.000054444 19 1 0.000098798 0.000354069 -0.000129409 20 1 0.000191575 -0.000146116 0.000214423 21 6 -0.000380143 -0.000928806 0.000404893 22 1 0.000347061 0.000686090 -0.000055111 23 1 -0.000026080 -0.000003115 0.000116111 24 1 -0.000385220 -0.000056356 -0.000485034 25 6 -0.000400906 0.000060257 0.000207974 26 1 -0.000030991 0.000242055 -0.000324046 27 1 0.000313576 -0.000208829 -0.000000146 28 6 -0.000162419 -0.000012149 0.000023754 29 1 0.000013056 -0.000013996 -0.000003499 30 1 0.000006780 0.000007498 0.000003474 31 6 0.000221931 0.000075406 0.000125711 32 1 -0.000002946 0.000021476 -0.000022229 33 6 0.000064883 0.000140222 0.000072627 34 6 0.000645076 -0.000436174 0.000007345 35 1 -0.000903116 -0.000286767 0.000135926 36 1 0.000078389 0.000482315 -0.000796161 37 1 0.000324843 0.000347025 0.000648235 38 6 0.000102003 0.000013924 0.000140513 39 1 -0.000005788 0.000001439 -0.000005212 40 1 -0.000006014 -0.000001925 -0.000003617 41 6 0.000140656 -0.000042066 0.000086258 42 1 -0.000007531 0.000001375 -0.000003619 43 1 -0.000006797 0.000002561 -0.000002587 44 6 0.000077153 -0.000077208 0.000045709 45 6 0.000085481 -0.000085293 0.000037580 46 1 -0.000003771 0.000003559 -0.000002404 47 6 0.000022724 -0.000099408 0.000027122 48 1 -0.000002277 0.000004389 -0.000000932 49 1 -0.000002022 0.000003546 -0.000004116 50 1 -0.000000982 0.000005449 -0.000000067 51 6 0.000037147 -0.000113629 -0.000000860 52 1 -0.000000899 0.000007463 -0.000001196 53 1 0.000000531 0.000006836 -0.000000600 54 17 -0.000050300 -0.000222245 0.000013332 55 7 0.000306489 0.000044198 -0.000073920 56 1 0.000032284 0.000013701 0.000036652 57 1 -0.000007798 -0.000001850 0.000002990 58 1 -0.000051168 0.000014118 0.000000583 59 1 0.000068229 0.000117592 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928806 RMS 0.000227536 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 = 0.18227 NET REACTION COORDINATE UP TO THIS POINT = 8.94402 # 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 2.331377 1.205591 -0.537295 2 6 0 1.829427 -0.361329 -0.328230 3 6 0 2.609374 -0.831736 0.797959 4 6 0 2.318152 -0.252903 2.107937 5 6 0 2.856980 1.223693 1.969102 6 6 0 2.171490 1.917380 0.810512 7 1 0 0.805422 -0.191043 0.016320 8 1 0 1.244067 -0.194349 2.300882 9 1 0 2.827042 -0.766551 2.925455 10 1 0 2.643605 1.716183 2.921184 11 1 0 3.944482 1.211610 1.855217 12 1 0 1.102397 2.020917 1.033052 13 6 0 1.377222 1.844212 -1.547784 14 1 0 1.606564 2.913327 -1.583155 15 1 0 1.499477 1.449545 -2.558090 16 1 0 0.331316 1.735686 -1.250465 17 6 0 3.762670 1.271158 -1.063076 18 1 0 3.880173 0.697145 -1.986018 19 1 0 4.001985 2.313143 -1.291918 20 1 0 4.508076 0.917024 -0.346053 21 6 0 3.794658 -1.690407 0.658137 22 1 0 3.423937 -2.725903 0.733191 23 1 0 4.286164 -1.606665 -0.311480 24 1 0 4.503157 -1.552154 1.476176 25 6 0 1.819918 -1.215598 -1.599723 26 1 0 1.857218 -0.574904 -2.482627 27 1 0 2.704040 -1.855110 -1.658993 28 6 0 0.543633 -2.076608 -1.687595 29 1 0 -0.321767 -1.411737 -1.747346 30 1 0 0.577659 -2.616387 -2.640977 31 6 0 -0.488060 -2.918252 0.448266 32 1 0 -0.553623 -3.727422 1.175617 33 6 0 0.379073 -3.077196 -0.570168 34 6 0 1.201622 -4.331191 -0.694896 35 1 0 2.264197 -4.120101 -0.852093 36 1 0 1.108863 -4.969017 0.183638 37 1 0 0.882035 -4.913230 -1.564498 38 6 0 -1.435159 -1.778012 0.676569 39 1 0 -1.414637 -1.505554 1.739092 40 1 0 -1.133759 -0.884443 0.122801 41 6 0 -2.895562 -2.087524 0.274248 42 1 0 -2.916403 -2.357447 -0.785694 43 1 0 -3.252250 -2.959753 0.833443 44 6 0 -3.782940 -0.891303 0.530454 45 6 0 -3.995128 -0.010777 -0.460827 46 1 0 -3.554707 -0.217813 -1.434793 47 6 0 -4.321039 -0.768997 1.925950 48 1 0 -5.054700 -1.559939 2.117329 49 1 0 -3.523672 -0.900139 2.665071 50 1 0 -4.800342 0.188779 2.126524 51 6 0 -4.750049 1.264701 -0.377971 52 1 0 -5.400808 1.410143 -1.239745 53 1 0 -5.336970 1.368893 0.531374 54 17 0 -3.610233 2.688627 -0.405819 55 7 0 2.753557 5.196990 -0.200711 56 1 0 3.369281 5.631259 0.479026 57 1 0 3.069987 5.511878 -1.111974 58 1 0 1.835838 5.606068 -0.058576 59 1 0 2.557738 2.938360 0.683917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2383916 0.1612505 0.1136936 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.3799648444 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000032 0.000062 -0.000009 Rot= 1.000000 -0.000008 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) = -1298.97077201 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 0.13745632D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93779047D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132805 0.000007375 -0.000041693 2 6 -0.000142623 0.000130597 -0.000046443 3 6 -0.000399915 -0.000029043 -0.000176335 4 6 -0.000793924 -0.000105938 0.000194678 5 6 -0.000326493 -0.000122092 0.000012619 6 6 0.000079763 0.000166166 -0.000042784 7 1 0.000097752 -0.000037482 -0.000014300 8 1 0.000482669 -0.000099491 -0.000035514 9 1 -0.000144620 0.000211028 -0.000245874 10 1 -0.000002535 0.000028423 0.000002203 11 1 0.000246922 -0.000060799 -0.000003858 12 1 0.000058188 -0.000003587 0.000011185 13 6 0.000430097 0.000211509 -0.000313729 14 1 0.000006664 0.000058758 0.000013478 15 1 0.000000048 0.000024923 0.000233874 16 1 -0.000157344 0.000011032 0.000013898 17 6 0.000339305 -0.000102315 0.000147032 18 1 0.000048240 0.000035205 0.000021079 19 1 -0.000043178 -0.000158037 0.000004967 20 1 -0.000142130 0.000060319 -0.000126645 21 6 -0.000552713 0.000054404 -0.000142401 22 1 -0.000090873 -0.000246953 0.000004966 23 1 -0.000018618 -0.000002501 0.000003328 24 1 0.000149076 0.000036145 0.000166090 25 6 -0.000150204 0.000307665 -0.000348273 26 1 0.000045912 -0.000115732 0.000151167 27 1 -0.000105091 0.000056571 0.000012172 28 6 -0.000072980 0.000025652 -0.000008917 29 1 -0.000000890 0.000008943 0.000008211 30 1 0.000002144 0.000001352 0.000003410 31 6 0.000178346 0.000058174 0.000137553 32 1 -0.000013052 0.000022416 -0.000037165 33 6 0.000082445 0.000033906 0.000016293 34 6 -0.000637455 0.000913401 0.000017109 35 1 0.001317942 0.000416667 -0.000200456 36 1 -0.000130935 -0.000752392 0.001169703 37 1 -0.000428153 -0.000469388 -0.000874912 38 6 0.000113486 0.000025557 0.000138148 39 1 -0.000000101 -0.000004190 -0.000003751 40 1 0.000000032 -0.000004470 0.000000620 41 6 0.000135954 -0.000039955 0.000085024 42 1 -0.000002623 0.000002345 0.000000964 43 1 -0.000001375 0.000003525 -0.000000587 44 6 0.000078162 -0.000075857 0.000048672 45 6 0.000083771 -0.000085223 0.000035451 46 1 -0.000001991 0.000002868 -0.000000413 47 6 0.000024042 -0.000096093 0.000020221 48 1 -0.000006011 -0.000004444 -0.000000900 49 1 0.000006027 0.000000161 0.000001898 50 1 -0.000004191 0.000012056 0.000001819 51 6 0.000036160 -0.000111544 -0.000002590 52 1 0.000001135 0.000003357 0.000000892 53 1 -0.000000009 0.000002301 -0.000000675 54 17 -0.000047554 -0.000226711 0.000013067 55 7 0.000310844 0.000049455 -0.000059703 56 1 0.000016524 0.000006405 0.000016919 57 1 -0.000003099 -0.000004236 0.000008717 58 1 -0.000041628 0.000018905 0.000003804 59 1 -0.000042142 -0.000049096 0.000006689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317942 RMS 0.000232517 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 = 0.18371 NET REACTION COORDINATE UP TO THIS POINT = 9.12773 # 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 2.333576 1.207229 -0.538365 2 6 0 1.826047 -0.357888 -0.331120 3 6 0 2.601608 -0.832316 0.796476 4 6 0 2.309449 -0.253187 2.106251 5 6 0 2.854199 1.221372 1.969116 6 6 0 2.173810 1.918757 0.809635 7 1 0 0.802032 -0.184429 0.011357 8 1 0 1.236261 -0.192138 2.297835 9 1 0 2.815525 -0.768053 2.923858 10 1 0 2.641232 1.714521 2.920992 11 1 0 3.942645 1.203848 1.857636 12 1 0 1.104651 2.025966 1.030233 13 6 0 1.383462 1.849580 -1.550044 14 1 0 1.615358 2.917803 -1.584609 15 1 0 1.507071 1.454645 -2.559462 16 1 0 0.336153 1.744013 -1.255239 17 6 0 3.766237 1.268214 -1.061538 18 1 0 3.885301 0.693142 -1.983422 19 1 0 4.008885 2.308856 -1.291590 20 1 0 4.508521 0.913043 -0.342405 21 6 0 3.784707 -1.694228 0.658403 22 1 0 3.411157 -2.729239 0.731141 23 1 0 4.278203 -1.610635 -0.310095 24 1 0 4.492106 -1.558804 1.478284 25 6 0 1.815959 -1.211666 -1.602774 26 1 0 1.849831 -0.570824 -2.485252 27 1 0 2.701581 -1.848649 -1.664101 28 6 0 0.541720 -2.076135 -1.687848 29 1 0 -0.325409 -1.413452 -1.746971 30 1 0 0.575733 -2.616861 -2.640671 31 6 0 -0.484491 -2.916665 0.450972 32 1 0 -0.547921 -3.725127 1.179056 33 6 0 0.380823 -3.075792 -0.569027 34 6 0 1.204768 -4.328744 -0.694067 35 1 0 2.268129 -4.113027 -0.865445 36 1 0 1.123736 -4.963215 0.192574 37 1 0 0.875843 -4.917340 -1.559122 38 6 0 -1.432875 -1.777568 0.679363 39 1 0 -1.413189 -1.505591 1.742000 40 1 0 -1.132194 -0.883467 0.126107 41 6 0 -2.892733 -2.088461 0.276086 42 1 0 -2.912638 -2.358528 -0.783836 43 1 0 -3.249031 -2.960919 0.835158 44 6 0 -3.781274 -0.892951 0.531521 45 6 0 -3.993426 -0.012718 -0.460022 46 1 0 -3.552174 -0.219522 -1.433661 47 6 0 -4.320507 -0.770956 1.926599 48 1 0 -5.053974 -1.562222 2.117377 49 1 0 -3.523672 -0.901755 2.666341 50 1 0 -4.800391 0.186597 2.126824 51 6 0 -4.749363 1.262207 -0.377881 52 1 0 -5.399855 1.406905 -1.239980 53 1 0 -5.336771 1.366220 0.531171 54 17 0 -3.610575 2.686904 -0.405647 55 7 0 2.758415 5.198324 -0.201269 56 1 0 3.374058 5.631804 0.479181 57 1 0 3.075349 5.513938 -1.112095 58 1 0 1.840666 5.607644 -0.059199 59 1 0 2.563647 2.938499 0.684635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384185 0.1613418 0.1137528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.6913608921 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000082 0.000030 -0.000004 Rot= 1.000000 -0.000002 0.000007 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) = -1298.97082994 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 0.13630036D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93964170D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204755 -0.000009001 -0.000044176 2 6 -0.000128013 0.000151939 -0.000104402 3 6 -0.000405898 -0.000011285 -0.000097709 4 6 -0.000286881 0.000002615 -0.000173470 5 6 0.000086203 -0.000126672 -0.000017848 6 6 0.000118259 0.000068887 -0.000018402 7 1 -0.000002843 -0.000004462 0.000004120 8 1 -0.000156436 0.000021326 0.000000845 9 1 0.000047708 -0.000051923 0.000078864 10 1 0.000007818 -0.000008616 -0.000000839 11 1 -0.000246187 0.000055713 0.000005006 12 1 0.000068089 -0.000010845 0.000006366 13 6 0.000086265 0.000083739 -0.000039571 14 1 0.000125848 0.000266199 0.000030769 15 1 -0.000013097 -0.000037757 -0.000154858 16 1 0.000076358 -0.000016598 -0.000023463 17 6 0.000127152 -0.000111856 0.000138704 18 1 -0.000075847 -0.000088330 -0.000065462 19 1 -0.000005916 0.000050176 0.000048422 20 1 0.000061428 0.000004556 0.000037925 21 6 -0.000529244 -0.000146116 0.000049368 22 1 -0.000027304 -0.000019597 0.000015010 23 1 0.000055130 0.000009976 -0.000047599 24 1 0.000010500 0.000007880 0.000006844 25 6 -0.000185363 0.000165035 -0.000109261 26 1 0.000000071 0.000019388 -0.000031158 27 1 -0.000010985 -0.000009668 0.000002965 28 6 -0.000096868 0.000039813 -0.000028116 29 1 0.000001957 -0.000002622 -0.000006744 30 1 -0.000000937 -0.000008135 -0.000009152 31 6 0.000159954 0.000117773 0.000113111 32 1 0.000011906 -0.000048056 0.000053932 33 6 0.000102904 0.000072504 0.000110414 34 6 0.000851092 -0.000430776 0.000128326 35 1 -0.001003969 -0.000332733 0.000161181 36 1 0.000067413 0.000595987 -0.000895211 37 1 0.000255904 0.000297220 0.000572088 38 6 0.000098036 0.000026964 0.000129366 39 1 -0.000000283 -0.000001301 -0.000001951 40 1 -0.000001137 -0.000001141 -0.000000712 41 6 0.000124493 -0.000041893 0.000086739 42 1 -0.000001301 0.000001172 -0.000001811 43 1 -0.000002222 0.000000904 -0.000002057 44 6 0.000072702 -0.000073037 0.000048973 45 6 0.000079999 -0.000085778 0.000036707 46 1 0.000000141 0.000001572 -0.000000492 47 6 0.000022310 -0.000092411 0.000020384 48 1 -0.000005625 -0.000005748 -0.000001016 49 1 0.000009118 -0.000000826 0.000005278 50 1 -0.000006856 0.000014018 0.000002443 51 6 0.000033766 -0.000109067 0.000000222 52 1 0.000000120 0.000001800 -0.000001142 53 1 0.000000257 0.000000982 -0.000001045 54 17 -0.000045060 -0.000224012 0.000012799 55 7 0.000266769 0.000116084 0.000010332 56 1 -0.000038217 -0.000021797 -0.000036932 57 1 0.000004765 -0.000002307 -0.000000267 58 1 0.000053981 -0.000017161 -0.000002054 59 1 -0.000016678 -0.000042697 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003969 RMS 0.000171174 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 = 0.18440 NET REACTION COORDINATE UP TO THIS POINT = 9.31213 # 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 2.335934 1.208009 -0.539312 2 6 0 1.822198 -0.354716 -0.334179 3 6 0 2.593467 -0.832654 0.794761 4 6 0 2.300651 -0.253554 2.104395 5 6 0 2.851667 1.218968 1.969145 6 6 0 2.175974 1.919499 0.808825 7 1 0 0.798002 -0.178323 0.006092 8 1 0 1.227138 -0.188519 2.293665 9 1 0 2.803149 -0.770933 2.922807 10 1 0 2.638913 1.712435 2.920909 11 1 0 3.939749 1.198046 1.859330 12 1 0 1.107002 2.029779 1.027778 13 6 0 1.390064 1.855864 -1.552416 14 1 0 1.627891 2.924135 -1.583439 15 1 0 1.514021 1.462486 -2.562617 16 1 0 0.341675 1.753928 -1.260036 17 6 0 3.769698 1.264698 -1.059800 18 1 0 3.886920 0.690192 -1.982546 19 1 0 4.016239 2.305014 -1.287561 20 1 0 4.510031 0.905880 -0.340342 21 6 0 3.774684 -1.697053 0.658703 22 1 0 3.398363 -2.731274 0.730225 23 1 0 4.271173 -1.614107 -0.308595 24 1 0 4.480523 -1.563608 1.480456 25 6 0 1.811931 -1.207873 -1.606043 26 1 0 1.842216 -0.566513 -2.488225 27 1 0 2.698919 -1.842640 -1.669431 28 6 0 0.539623 -2.075363 -1.688336 29 1 0 -0.329119 -1.414747 -1.746882 30 1 0 0.573345 -2.617306 -2.640494 31 6 0 -0.480325 -2.914815 0.454049 32 1 0 -0.540748 -3.722553 1.183524 33 6 0 0.383098 -3.073871 -0.567774 34 6 0 1.207711 -4.326326 -0.693422 35 1 0 2.269401 -4.113040 -0.861329 36 1 0 1.123402 -4.960859 0.189690 37 1 0 0.880939 -4.913298 -1.558561 38 6 0 -1.430462 -1.777093 0.682373 39 1 0 -1.411711 -1.505376 1.745060 40 1 0 -1.130738 -0.882484 0.129450 41 6 0 -2.889803 -2.089544 0.278117 42 1 0 -2.908757 -2.359701 -0.781808 43 1 0 -3.245758 -2.962248 0.837000 44 6 0 -3.779562 -0.894724 0.532735 45 6 0 -3.991719 -0.014838 -0.459118 46 1 0 -3.549644 -0.221419 -1.432436 47 6 0 -4.319973 -0.772906 1.927374 48 1 0 -5.053277 -1.564469 2.117588 49 1 0 -3.523669 -0.903284 2.667784 50 1 0 -4.800448 0.184478 2.127124 51 6 0 -4.748718 1.259531 -0.377780 52 1 0 -5.398943 1.403431 -1.240222 53 1 0 -5.336625 1.363444 0.530963 54 17 0 -3.610993 2.685014 -0.405570 55 7 0 2.763706 5.199737 -0.202050 56 1 0 3.378597 5.633287 0.478853 57 1 0 3.080887 5.515913 -1.112583 58 1 0 1.845683 5.608288 -0.060214 59 1 0 2.568888 2.937968 0.685141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384607 0.1614345 0.1138168 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.0920766031 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000041 0.000058 0.000004 Rot= 1.000000 -0.000006 0.000013 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) = -1298.97088820 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 0.13485326D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94219132D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027594 0.000185816 -0.000101752 2 6 -0.000158988 0.000224410 -0.000206586 3 6 -0.000359094 -0.000004647 0.000000475 4 6 -0.000314434 0.000032331 -0.000108644 5 6 -0.000221649 -0.000090128 0.000005774 6 6 0.000124710 -0.000077025 -0.000019890 7 1 -0.000034358 0.000045203 -0.000011965 8 1 -0.000048962 0.000040150 0.000005137 9 1 -0.000005105 -0.000018405 0.000004329 10 1 -0.000007132 -0.000011957 0.000000221 11 1 0.000062030 -0.000045353 0.000007331 12 1 -0.000078204 0.000018318 -0.000015370 13 6 0.000487400 0.000644297 0.000052910 14 1 -0.000175973 -0.000482270 -0.000036387 15 1 0.000033325 0.000020749 -0.000019770 16 1 0.000120095 0.000036708 -0.000002310 17 6 0.000104383 -0.000186454 0.000010460 18 1 0.000037249 0.000051316 0.000046747 19 1 -0.000002142 -0.000029592 -0.000017681 20 1 -0.000011547 -0.000018838 0.000007825 21 6 -0.000290016 -0.000315431 0.000017736 22 1 0.000043738 0.000059163 -0.000001207 23 1 -0.000065276 -0.000011198 0.000082187 24 1 -0.000046214 -0.000022390 -0.000063253 25 6 -0.000212748 0.000148940 -0.000089044 26 1 -0.000008354 0.000040077 -0.000044798 27 1 0.000048083 -0.000026682 -0.000001738 28 6 -0.000101732 -0.000005521 0.000011941 29 1 -0.000001490 -0.000003291 0.000004929 30 1 -0.000002015 0.000005133 0.000013262 31 6 0.000187625 0.000034528 0.000137438 32 1 0.000000869 0.000061538 -0.000054103 33 6 0.000051624 0.000107174 -0.000022549 34 6 -0.000352920 0.000365800 -0.000125394 35 1 0.000580271 0.000198073 -0.000114692 36 1 -0.000009114 -0.000373898 0.000554454 37 1 -0.000102231 -0.000106380 -0.000233040 38 6 0.000106754 0.000012365 0.000129873 39 1 0.000000565 0.000000540 0.000003919 40 1 -0.000000316 -0.000000889 0.000005749 41 6 0.000130931 -0.000037812 0.000082116 42 1 0.000004915 -0.000001636 0.000003545 43 1 0.000004780 -0.000001543 0.000003483 44 6 0.000073861 -0.000071480 0.000046232 45 6 0.000075341 -0.000083531 0.000034692 46 1 0.000002819 -0.000002152 0.000002131 47 6 0.000024376 -0.000084294 0.000028184 48 1 0.000000525 -0.000003110 0.000000890 49 1 -0.000001192 -0.000001388 0.000000187 50 1 0.000000118 -0.000002387 0.000000660 51 6 0.000031997 -0.000110019 0.000000064 52 1 0.000001966 -0.000004312 0.000000314 53 1 0.000000573 -0.000003024 -0.000000864 54 17 -0.000039990 -0.000220144 0.000012906 55 7 0.000264929 0.000040289 -0.000059438 56 1 0.000038193 0.000010430 0.000030373 57 1 0.000006709 0.000004681 -0.000002642 58 1 -0.000022264 0.000014722 -0.000002659 59 1 0.000050303 0.000054432 0.000007303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644297 RMS 0.000136459 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 = 0.18619 NET REACTION COORDINATE UP TO THIS POINT = 9.49833 # 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 2.338376 1.210312 -0.540664 2 6 0 1.818900 -0.350491 -0.337514 3 6 0 2.585431 -0.833296 0.793331 4 6 0 2.292038 -0.253659 2.102539 5 6 0 2.848444 1.216725 1.969270 6 6 0 2.177924 1.920582 0.808001 7 1 0 0.794321 -0.169926 0.000272 8 1 0 1.218088 -0.184014 2.289540 9 1 0 2.790805 -0.773524 2.921849 10 1 0 2.635483 1.710208 2.920955 11 1 0 3.936678 1.191899 1.861729 12 1 0 1.108462 2.034561 1.024136 13 6 0 1.396747 1.861056 -1.554640 14 1 0 1.632855 2.927858 -1.584009 15 1 0 1.523240 1.469544 -2.565529 16 1 0 0.348262 1.758472 -1.264927 17 6 0 3.773099 1.262403 -1.058534 18 1 0 3.890339 0.688028 -1.981214 19 1 0 4.023093 2.301910 -1.285744 20 1 0 4.510951 0.901022 -0.337807 21 6 0 3.764418 -1.702159 0.659550 22 1 0 3.385762 -2.735155 0.731039 23 1 0 4.262526 -1.620662 -0.306706 24 1 0 4.469395 -1.570177 1.481904 25 6 0 1.807891 -1.203930 -1.609059 26 1 0 1.834108 -0.562345 -2.491412 27 1 0 2.696713 -1.836161 -1.674474 28 6 0 0.537563 -2.074822 -1.688537 29 1 0 -0.332824 -1.416345 -1.746587 30 1 0 0.571321 -2.617678 -2.640130 31 6 0 -0.476500 -2.913011 0.456907 32 1 0 -0.534622 -3.719964 1.187147 33 6 0 0.384749 -3.072289 -0.566787 34 6 0 1.210586 -4.323864 -0.692896 35 1 0 2.272110 -4.107668 -0.869059 36 1 0 1.133851 -4.956771 0.194249 37 1 0 0.879469 -4.914027 -1.555006 38 6 0 -1.428002 -1.776540 0.685417 39 1 0 -1.410139 -1.505258 1.748209 40 1 0 -1.129180 -0.881357 0.132967 41 6 0 -2.886764 -2.090563 0.280176 42 1 0 -2.904706 -2.360934 -0.779715 43 1 0 -3.242262 -2.963512 0.838964 44 6 0 -3.777787 -0.896505 0.533921 45 6 0 -3.989914 -0.016977 -0.458249 46 1 0 -3.546966 -0.223371 -1.431212 47 6 0 -4.319371 -0.774928 1.928121 48 1 0 -5.052468 -1.566820 2.117775 49 1 0 -3.523611 -0.904900 2.669181 50 1 0 -4.800459 0.182238 2.127458 51 6 0 -4.747974 1.256816 -0.377713 52 1 0 -5.397905 1.399906 -1.240513 53 1 0 -5.336405 1.360568 0.530709 54 17 0 -3.611323 2.683123 -0.405427 55 7 0 2.769205 5.201115 -0.202682 56 1 0 3.384094 5.633684 0.478986 57 1 0 3.086976 5.518007 -1.112769 58 1 0 1.851260 5.610020 -0.060926 59 1 0 2.574901 2.938003 0.686494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2384827 0.1615293 0.1138788 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.4217607883 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000054 0.000031 -0.000005 Rot= 1.000000 -0.000003 0.000010 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) = -1298.97094465 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 0.13245438D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94327764D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219836 -0.000126067 0.000047680 2 6 -0.000171384 0.000057796 0.000021052 3 6 -0.000291266 -0.000068823 -0.000172812 4 6 -0.000539796 -0.000063272 0.000005376 5 6 -0.000144880 -0.000073905 -0.000021206 6 6 0.000052939 0.000229903 -0.000040336 7 1 0.000127033 -0.000053246 -0.000019207 8 1 0.000150509 -0.000050544 -0.000028102 9 1 -0.000069787 0.000042310 -0.000050060 10 1 -0.000008182 0.000018325 -0.000000257 11 1 0.000065703 -0.000019467 0.000004533 12 1 0.000115084 0.000006038 0.000002195 13 6 0.000177468 -0.000308345 -0.000399870 14 1 0.000267741 0.000662251 0.000054337 15 1 -0.000017803 0.000020344 0.000141120 16 1 -0.000298883 -0.000005230 -0.000011522 17 6 0.000173615 -0.000148187 0.000104789 18 1 0.000005428 -0.000019240 -0.000008640 19 1 0.000051165 0.000044899 -0.000006866 20 1 0.000002719 -0.000010645 0.000006015 21 6 -0.000660306 0.000008519 -0.000019799 22 1 -0.000058900 -0.000074240 0.000003354 23 1 0.000028102 0.000000518 -0.000090897 24 1 0.000049892 0.000033910 0.000118741 25 6 -0.000159237 0.000208303 -0.000191385 26 1 -0.000003532 -0.000030245 0.000042543 27 1 -0.000025846 0.000023756 -0.000015785 28 6 -0.000071904 0.000059919 -0.000026729 29 1 -0.000004957 -0.000001182 0.000002285 30 1 -0.000001532 -0.000002435 -0.000007981 31 6 0.000153739 0.000106513 0.000085845 32 1 0.000021536 -0.000030902 0.000040090 33 6 0.000088196 0.000041492 0.000119890 34 6 0.000507400 -0.000069910 0.000185739 35 1 -0.000441112 -0.000124635 0.000074804 36 1 0.000027097 0.000297212 -0.000431447 37 1 0.000048763 0.000031791 0.000151333 38 6 0.000092968 0.000032290 0.000119098 39 1 0.000003578 -0.000002076 0.000003821 40 1 0.000005459 -0.000001329 0.000007389 41 6 0.000117723 -0.000041646 0.000085314 42 1 0.000006117 -0.000000191 0.000004407 43 1 0.000005054 0.000000110 0.000002070 44 6 0.000070512 -0.000070929 0.000049029 45 6 0.000073098 -0.000084070 0.000035118 46 1 0.000003934 -0.000001683 0.000002516 47 6 0.000021721 -0.000079976 0.000031564 48 1 0.000002534 -0.000003217 -0.000000367 49 1 -0.000000198 -0.000001930 0.000001557 50 1 -0.000000168 -0.000004625 -0.000000207 51 6 0.000029923 -0.000105713 0.000000470 52 1 0.000002863 -0.000004547 -0.000000226 53 1 0.000000554 -0.000004411 -0.000001101 54 17 -0.000040302 -0.000222699 0.000012117 55 7 0.000269494 0.000089735 -0.000006558 56 1 -0.000020927 -0.000014034 -0.000026306 57 1 0.000010747 -0.000001514 0.000003371 58 1 0.000033688 -0.000000863 0.000001391 59 1 -0.000053031 -0.000089958 0.000006716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662251 RMS 0.000137845 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 = 0.18791 NET REACTION COORDINATE UP TO THIS POINT = 9.68623 # 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 2.340172 1.210583 -0.541456 2 6 0 1.815055 -0.347842 -0.340208 3 6 0 2.577443 -0.833677 0.791686 4 6 0 2.282678 -0.254072 2.100729 5 6 0 2.845755 1.214319 1.969191 6 6 0 2.180276 1.921709 0.807016 7 1 0 0.790832 -0.165293 -0.004242 8 1 0 1.209059 -0.181461 2.285410 9 1 0 2.777757 -0.775939 2.920836 10 1 0 2.633138 1.708542 2.920619 11 1 0 3.934643 1.184123 1.864064 12 1 0 1.111151 2.039714 1.021840 13 6 0 1.403349 1.867739 -1.557457 14 1 0 1.649505 2.934896 -1.584075 15 1 0 1.529849 1.476163 -2.567732 16 1 0 0.351756 1.772670 -1.271274 17 6 0 3.776525 1.258028 -1.056383 18 1 0 3.894055 0.683594 -1.978983 19 1 0 4.031480 2.296877 -1.282796 20 1 0 4.511378 0.893547 -0.333957 21 6 0 3.754671 -1.703937 0.659624 22 1 0 3.374228 -2.736476 0.729813 23 1 0 4.255179 -1.622868 -0.305676 24 1 0 4.458034 -1.573486 1.484176 25 6 0 1.803999 -1.200230 -1.612234 26 1 0 1.826533 -0.557863 -2.493987 27 1 0 2.694441 -1.830055 -1.680158 28 6 0 0.535615 -2.074023 -1.688979 29 1 0 -0.336263 -1.417480 -1.746092 30 1 0 0.568960 -2.617791 -2.640051 31 6 0 -0.472518 -2.911180 0.459643 32 1 0 -0.527755 -3.717423 1.191068 33 6 0 0.386866 -3.070474 -0.565734 34 6 0 1.213550 -4.321396 -0.692358 35 1 0 2.273699 -4.105717 -0.870043 36 1 0 1.137751 -4.953036 0.194274 37 1 0 0.881122 -4.912850 -1.552788 38 6 0 -1.425585 -1.776031 0.688347 39 1 0 -1.408523 -1.505259 1.751256 40 1 0 -1.127638 -0.880266 0.136417 41 6 0 -2.883826 -2.091582 0.282243 42 1 0 -2.900850 -2.362104 -0.777622 43 1 0 -3.238871 -2.964764 0.840931 44 6 0 -3.776069 -0.898248 0.535183 45 6 0 -3.988234 -0.019092 -0.457308 46 1 0 -3.544453 -0.225295 -1.429933 47 6 0 -4.318747 -0.776872 1.928968 48 1 0 -5.051555 -1.569149 2.118132 49 1 0 -3.523472 -0.906334 2.670635 50 1 0 -4.800514 0.180048 2.127846 51 6 0 -4.747330 1.254144 -0.377580 52 1 0 -5.396964 1.396427 -1.240737 53 1 0 -5.336271 1.357764 0.530526 54 17 0 -3.611713 2.681218 -0.405291 55 7 0 2.774272 5.202470 -0.203445 56 1 0 3.389213 5.633918 0.478857 57 1 0 3.092599 5.519992 -1.113109 58 1 0 1.856583 5.611933 -0.061593 59 1 0 2.580746 2.937559 0.686427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385324 0.1616209 0.1139436 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.8052455033 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000092 0.000074 0.000009 Rot= 1.000000 -0.000006 0.000014 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) = -1298.97099983 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 0.13156159D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94598783D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038815 0.000319710 -0.000226730 2 6 -0.000048491 0.000224295 -0.000306659 3 6 -0.000402247 0.000045857 0.000071702 4 6 -0.000179233 0.000022276 -0.000125557 5 6 0.000065466 -0.000154163 0.000028244 6 6 0.000086241 -0.000117755 0.000003315 7 1 -0.000239228 0.000114433 0.000008141 8 1 -0.000175940 0.000076168 0.000000890 9 1 -0.000004100 -0.000017796 -0.000006105 10 1 0.000003615 -0.000028801 0.000001493 11 1 -0.000295460 0.000047605 0.000005360 12 1 -0.000000520 -0.000005380 -0.000024387 13 6 0.000224331 0.000972051 0.000340919 14 1 -0.000317608 -0.000871146 -0.000043546 15 1 0.000062463 -0.000018286 -0.000216542 16 1 0.000660717 0.000044606 -0.000035219 17 6 0.000172646 -0.000033123 0.000116425 18 1 -0.000019940 -0.000032811 -0.000019489 19 1 -0.000068346 -0.000170876 0.000071862 20 1 -0.000053400 0.000026347 -0.000056800 21 6 -0.000135862 -0.000294686 0.000130176 22 1 -0.000015105 -0.000010274 0.000007088 23 1 -0.000034514 -0.000002131 0.000058534 24 1 -0.000070754 -0.000036056 -0.000131510 25 6 -0.000108421 0.000119487 -0.000122424 26 1 -0.000020472 0.000010969 -0.000003573 27 1 -0.000056264 0.000040300 0.000001916 28 6 -0.000090127 -0.000000090 -0.000020670 29 1 -0.000018671 0.000005554 -0.000007898 30 1 -0.000011825 -0.000008062 -0.000000989 31 6 0.000168198 0.000047183 0.000142683 32 1 0.000008558 0.000029032 -0.000013108 33 6 0.000064371 0.000074371 -0.000000359 34 6 -0.000154621 0.000155756 -0.000119190 35 1 0.000259408 0.000078380 -0.000074458 36 1 0.000025530 -0.000159595 0.000269057 37 1 0.000002777 0.000026403 -0.000031305 38 6 0.000102058 0.000015086 0.000126400 39 1 0.000002951 0.000001942 0.000005433 40 1 -0.000004154 0.000005655 0.000005050 41 6 0.000123327 -0.000037562 0.000081308 42 1 0.000006764 -0.000003476 0.000002422 43 1 0.000006653 -0.000002748 0.000003924 44 6 0.000070011 -0.000068496 0.000047086 45 6 0.000072865 -0.000085062 0.000035681 46 1 0.000004875 -0.000003942 0.000002212 47 6 0.000023091 -0.000080370 0.000032300 48 1 0.000002814 -0.000003503 0.000001010 49 1 -0.000000747 -0.000001602 0.000002920 50 1 -0.000000923 -0.000005855 0.000000731 51 6 0.000030287 -0.000107804 0.000001114 52 1 0.000001124 -0.000006725 -0.000000693 53 1 0.000000036 -0.000004609 -0.000000405 54 17 -0.000038351 -0.000219000 0.000012581 55 7 0.000253132 0.000085008 -0.000012936 56 1 -0.000004658 -0.000011563 -0.000017474 57 1 0.000014034 0.000007840 -0.000001292 58 1 0.000036173 -0.000009805 -0.000004703 59 1 0.000054277 0.000016840 0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972051 RMS 0.000151391 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 = 0.18774 NET REACTION COORDINATE UP TO THIS POINT = 9.87397 # 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 2.343328 1.213265 -0.542886 2 6 0 1.811753 -0.343712 -0.343674 3 6 0 2.569427 -0.834064 0.790183 4 6 0 2.274361 -0.253892 2.098790 5 6 0 2.842459 1.212285 1.969557 6 6 0 2.182024 1.922497 0.806338 7 1 0 0.786406 -0.155553 -0.010946 8 1 0 1.200114 -0.176465 2.281037 9 1 0 2.765641 -0.778300 2.919588 10 1 0 2.629217 1.706272 2.920919 11 1 0 3.930320 1.180289 1.866157 12 1 0 1.112683 2.042993 1.018089 13 6 0 1.410206 1.872190 -1.559175 14 1 0 1.651577 2.937423 -1.584105 15 1 0 1.539171 1.482890 -2.570689 16 1 0 0.361040 1.773886 -1.273751 17 6 0 3.780296 1.255982 -1.055149 18 1 0 3.896529 0.681352 -1.977932 19 1 0 4.037899 2.293793 -1.280503 20 1 0 4.513122 0.889059 -0.332342 21 6 0 3.744615 -1.708916 0.660574 22 1 0 3.360768 -2.740305 0.730760 23 1 0 4.246785 -1.629466 -0.303813 24 1 0 4.447213 -1.579800 1.485373 25 6 0 1.799810 -1.196307 -1.615431 26 1 0 1.818579 -0.553894 -2.497220 27 1 0 2.691451 -1.823815 -1.685146 28 6 0 0.533287 -2.073469 -1.689491 29 1 0 -0.340419 -1.419178 -1.746294 30 1 0 0.566616 -2.618380 -2.639932 31 6 0 -0.468610 -2.909439 0.462636 32 1 0 -0.520773 -3.714695 1.195461 33 6 0 0.388510 -3.068904 -0.564772 34 6 0 1.216367 -4.318975 -0.692005 35 1 0 2.275914 -4.101619 -0.875936 36 1 0 1.146295 -4.949082 0.197167 37 1 0 0.880872 -4.912495 -1.549859 38 6 0 -1.423233 -1.775581 0.691408 39 1 0 -1.407016 -1.505184 1.754412 40 1 0 -1.126245 -0.879217 0.139941 41 6 0 -2.880931 -2.092667 0.284329 42 1 0 -2.896894 -2.363475 -0.775485 43 1 0 -3.235469 -2.966079 0.842977 44 6 0 -3.774420 -0.900042 0.536385 45 6 0 -3.986496 -0.021221 -0.456421 46 1 0 -3.541757 -0.227290 -1.428646 47 6 0 -4.318250 -0.778945 1.929751 48 1 0 -5.050389 -1.571966 2.118507 49 1 0 -3.523397 -0.907485 2.672063 50 1 0 -4.801173 0.177515 2.128130 51 6 0 -4.746634 1.251463 -0.377541 52 1 0 -5.395966 1.392842 -1.241081 53 1 0 -5.336116 1.354888 0.530238 54 17 0 -3.612108 2.679410 -0.405201 55 7 0 2.779924 5.203834 -0.204069 56 1 0 3.394566 5.634603 0.478839 57 1 0 3.099179 5.521728 -1.113292 58 1 0 1.862410 5.613655 -0.062681 59 1 0 2.585743 2.937355 0.688159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385552 0.1617058 0.1140020 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.1393729380 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000023 0.000013 -0.000004 Rot= 1.000000 -0.000001 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) = -1298.97105499 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 0.12932034D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94765733D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267670 -0.000277502 0.000182622 2 6 -0.000410460 0.000180910 0.000043543 3 6 -0.000290953 -0.000060659 -0.000203894 4 6 -0.000557730 -0.000022241 -0.000038415 5 6 -0.000506804 0.000005946 -0.000038299 6 6 0.000132070 0.000131331 -0.000060906 7 1 0.000415036 -0.000146334 -0.000050091 8 1 0.000170037 -0.000044296 -0.000017649 9 1 -0.000049395 -0.000000371 0.000006377 10 1 -0.000018733 0.000031484 -0.000001784 11 1 0.000452172 -0.000123970 0.000010399 12 1 -0.000068940 0.000053479 0.000008865 13 6 0.000561806 -0.000560994 -0.000562270 14 1 0.000386079 0.000967128 0.000052206 15 1 -0.000043659 0.000043493 0.000188713 16 1 -0.000893119 -0.000029147 0.000024901 17 6 0.000062665 -0.000276052 0.000013822 18 1 0.000030399 0.000048963 0.000035420 19 1 0.000117568 0.000178654 -0.000071050 20 1 0.000050176 -0.000057436 0.000090810 21 6 -0.000769025 -0.000122339 -0.000112598 22 1 0.000047037 0.000102594 0.000003835 23 1 0.000001650 -0.000019760 -0.000050045 24 1 0.000062621 0.000007166 0.000156750 25 6 -0.000265528 0.000184387 -0.000104478 26 1 -0.000020059 0.000011676 -0.000011794 27 1 0.000093169 -0.000038199 -0.000025752 28 6 -0.000109697 0.000044340 0.000011457 29 1 0.000037223 -0.000020582 0.000014563 30 1 0.000011056 0.000013028 0.000009614 31 6 0.000187013 0.000056880 0.000131354 32 1 0.000004440 0.000051410 -0.000053078 33 6 0.000063336 0.000091609 0.000068286 34 6 0.000317195 0.000070897 0.000112922 35 1 -0.000200656 -0.000041248 0.000029548 36 1 0.000018966 0.000126257 -0.000190339 37 1 -0.000002001 -0.000024831 0.000042309 38 6 0.000104325 0.000024902 0.000135474 39 1 -0.000000906 -0.000001897 -0.000000044 40 1 0.000009619 -0.000010043 0.000005621 41 6 0.000132832 -0.000046049 0.000095652 42 1 0.000000645 0.000002314 0.000003539 43 1 -0.000000737 0.000002109 -0.000000650 44 6 0.000077227 -0.000077658 0.000055213 45 6 0.000081391 -0.000086904 0.000038189 46 1 -0.000000702 0.000002169 0.000002638 47 6 0.000017586 -0.000086584 0.000043290 48 1 0.000009560 0.000007714 -0.000000931 49 1 -0.000009819 0.000002226 -0.000008013 50 1 0.000005873 -0.000016406 -0.000004963 51 6 0.000033964 -0.000114810 -0.000001240 52 1 0.000004087 0.000001087 0.000001422 53 1 0.000001374 0.000000167 -0.000001900 54 17 -0.000048410 -0.000236082 0.000012214 55 7 0.000300443 0.000049572 -0.000062018 56 1 0.000023277 0.000008082 0.000029735 57 1 -0.000000540 -0.000006586 0.000001123 58 1 -0.000021993 0.000020955 0.000002272 59 1 -0.000001720 0.000026049 0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967128 RMS 0.000183789 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 = 0.18614 NET REACTION COORDINATE UP TO THIS POINT = 10.06011 # 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 2.344343 1.212823 -0.543503 2 6 0 1.808473 -0.340625 -0.346290 3 6 0 2.562293 -0.834384 0.788633 4 6 0 2.265306 -0.254252 2.096945 5 6 0 2.839433 1.210037 1.969432 6 6 0 2.184312 1.923788 0.805196 7 1 0 0.784656 -0.152482 -0.014205 8 1 0 1.191054 -0.173466 2.276025 9 1 0 2.752043 -0.780889 2.919292 10 1 0 2.626228 1.704730 2.920492 11 1 0 3.929003 1.171236 1.869363 12 1 0 1.114673 2.050668 1.015297 13 6 0 1.416666 1.878760 -1.562484 14 1 0 1.667938 2.945321 -1.581315 15 1 0 1.548657 1.492761 -2.574777 16 1 0 0.361917 1.786358 -1.284688 17 6 0 3.782805 1.251825 -1.052995 18 1 0 3.899575 0.678731 -1.976509 19 1 0 4.046272 2.289491 -1.276015 20 1 0 4.512476 0.880337 -0.328496 21 6 0 3.735265 -1.711470 0.660994 22 1 0 3.349726 -2.741637 0.732411 23 1 0 4.239257 -1.634666 -0.302648 24 1 0 4.436783 -1.583755 1.487616 25 6 0 1.796154 -1.192626 -1.618280 26 1 0 1.809833 -0.549042 -2.499689 27 1 0 2.690300 -1.817116 -1.691428 28 6 0 0.531687 -2.072813 -1.689468 29 1 0 -0.343213 -1.420312 -1.745360 30 1 0 0.564788 -2.618364 -2.639483 31 6 0 -0.464898 -2.907706 0.465089 32 1 0 -0.514955 -3.712303 1.198313 33 6 0 0.390447 -3.067216 -0.563801 34 6 0 1.219297 -4.316504 -0.691759 35 1 0 2.277363 -4.098343 -0.881715 36 1 0 1.154263 -4.944318 0.199148 37 1 0 0.879901 -4.913017 -1.546230 38 6 0 -1.420852 -1.775092 0.694250 39 1 0 -1.405409 -1.505360 1.757416 40 1 0 -1.124548 -0.878149 0.143451 41 6 0 -2.878031 -2.093590 0.286343 42 1 0 -2.893117 -2.364529 -0.773441 43 1 0 -3.232132 -2.967236 0.844882 44 6 0 -3.772721 -0.901706 0.537644 45 6 0 -3.984819 -0.023218 -0.455450 46 1 0 -3.539239 -0.229077 -1.427330 47 6 0 -4.317633 -0.780881 1.930595 48 1 0 -5.049018 -1.574648 2.119032 49 1 0 -3.523170 -0.908350 2.673484 50 1 0 -4.801751 0.175072 2.128371 51 6 0 -4.745977 1.248905 -0.377382 52 1 0 -5.394970 1.389485 -1.241296 53 1 0 -5.335986 1.352201 0.530063 54 17 0 -3.612496 2.677622 -0.405018 55 7 0 2.784797 5.205173 -0.204896 56 1 0 3.399743 5.634014 0.479130 57 1 0 3.105278 5.523657 -1.113483 58 1 0 1.867802 5.616424 -0.063699 59 1 0 2.593473 2.936936 0.687727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2385940 0.1617963 0.1140638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.4766517643 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000112 0.000084 0.000003 Rot= 1.000000 -0.000008 0.000015 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) = -1298.97110775 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 0.12773260D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94909131D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081688 0.000476594 -0.000394941 2 6 0.000330382 -0.000058898 -0.000297815 3 6 -0.000353190 -0.000075135 0.000061622 4 6 -0.000407404 -0.000066255 -0.000021616 5 6 0.000345584 -0.000233069 0.000063580 6 6 -0.000058096 0.000217296 0.000010883 7 1 -0.000649339 0.000216054 0.000088678 8 1 -0.000014464 0.000009891 -0.000008188 9 1 -0.000035582 0.000079378 -0.000128789 10 1 0.000021241 -0.000022134 -0.000000155 11 1 -0.000594413 0.000164035 -0.000011693 12 1 0.000363071 -0.000099763 -0.000030439 13 6 -0.000008818 0.001164169 0.000122941 14 1 -0.000458788 -0.001096559 -0.000053541 15 1 0.000067633 0.000010875 0.000131975 16 1 0.001081131 0.000097349 -0.000059138 17 6 0.000416872 -0.000014723 0.000219838 18 1 0.000000477 -0.000046526 -0.000018755 19 1 -0.000134801 -0.000290058 0.000092743 20 1 -0.000136643 0.000075063 -0.000177291 21 6 -0.000204291 -0.000121284 0.000244329 22 1 -0.000115051 -0.000166847 -0.000022022 23 1 -0.000006613 0.000030558 -0.000013218 24 1 -0.000070095 0.000036524 -0.000133625 25 6 -0.000027826 0.000206129 -0.000334814 26 1 0.000019874 -0.000098564 0.000152553 27 1 -0.000213609 0.000128151 0.000017847 28 6 -0.000031504 0.000038938 -0.000069863 29 1 -0.000055956 0.000031577 -0.000011010 30 1 -0.000013896 -0.000013048 -0.000016049 31 6 0.000153256 0.000142168 0.000083262 32 1 0.000010635 -0.000099306 0.000107935 33 6 0.000119924 0.000048193 0.000052406 34 6 0.000125576 0.000017541 -0.000017748 35 1 -0.000072237 -0.000021192 -0.000003604 36 1 0.000023019 0.000037374 -0.000052412 37 1 0.000052539 0.000064324 0.000101740 38 6 0.000111769 0.000022282 0.000138870 39 1 0.000003348 -0.000000805 0.000000023 40 1 -0.000010219 0.000017332 -0.000006640 41 6 0.000129337 -0.000038123 0.000088060 42 1 0.000000424 -0.000000996 -0.000003689 43 1 0.000002444 -0.000001613 0.000000487 44 6 0.000073932 -0.000070691 0.000051580 45 6 0.000081980 -0.000090826 0.000040290 46 1 0.000002070 -0.000000662 -0.000001149 47 6 0.000021379 -0.000089648 0.000034617 48 1 0.000001790 -0.000000305 0.000001165 49 1 -0.000001306 0.000001949 0.000001340 50 1 0.000000020 -0.000003703 -0.000000234 51 6 0.000034687 -0.000113082 0.000000100 52 1 -0.000002313 -0.000000964 -0.000001485 53 1 -0.000001080 -0.000000107 0.000000824 54 17 -0.000044802 -0.000232582 0.000013264 55 7 0.000308438 0.000112618 0.000003973 56 1 -0.000043661 -0.000027069 -0.000046670 57 1 0.000005162 0.000003485 0.000005075 58 1 0.000044001 -0.000016599 -0.000001516 59 1 -0.000104309 -0.000238712 0.000006111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164169 RMS 0.000205357 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 = 0.18534 NET REACTION COORDINATE UP TO THIS POINT = 10.24545 # 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 2.347890 1.216050 -0.545040 2 6 0 1.804723 -0.337805 -0.349265 3 6 0 2.553876 -0.834935 0.787249 4 6 0 2.256903 -0.253984 2.095173 5 6 0 2.836687 1.208164 1.969721 6 6 0 2.186121 1.924546 0.804625 7 1 0 0.778533 -0.141991 -0.021499 8 1 0 1.182945 -0.169738 2.272954 9 1 0 2.740868 -0.782392 2.917242 10 1 0 2.623209 1.703040 2.920594 11 1 0 3.924697 1.168070 1.870791 12 1 0 1.117551 2.050802 1.012642 13 6 0 1.423703 1.883510 -1.564194 14 1 0 1.673571 2.946810 -1.587518 15 1 0 1.554609 1.493200 -2.573834 16 1 0 0.372146 1.794036 -1.283601 17 6 0 3.787567 1.248969 -1.051395 18 1 0 3.903787 0.674688 -1.974331 19 1 0 4.053874 2.285071 -1.274633 20 1 0 4.514544 0.875641 -0.326020 21 6 0 3.725354 -1.714764 0.661572 22 1 0 3.336746 -2.744582 0.730604 23 1 0 4.231027 -1.637503 -0.301249 24 1 0 4.425433 -1.588058 1.489086 25 6 0 1.791993 -1.189051 -1.621455 26 1 0 1.803495 -0.545532 -2.502110 27 1 0 2.686416 -1.811709 -1.695832 28 6 0 0.529296 -2.072051 -1.690423 29 1 0 -0.347474 -1.421664 -1.745571 30 1 0 0.562093 -2.618600 -2.639902 31 6 0 -0.461029 -2.906065 0.467854 32 1 0 -0.507368 -3.709748 1.203056 33 6 0 0.392162 -3.065611 -0.563062 34 6 0 1.222059 -4.314171 -0.691359 35 1 0 2.279017 -4.095474 -0.884799 36 1 0 1.160227 -4.940555 0.200380 37 1 0 0.881062 -4.912293 -1.543607 38 6 0 -1.418614 -1.774765 0.697151 39 1 0 -1.403901 -1.505472 1.760417 40 1 0 -1.123373 -0.877161 0.146791 41 6 0 -2.875303 -2.094701 0.288340 42 1 0 -2.889404 -2.365810 -0.771422 43 1 0 -3.228921 -2.968606 0.846772 44 6 0 -3.771180 -0.903493 0.538862 45 6 0 -3.983229 -0.025311 -0.454516 46 1 0 -3.536757 -0.231006 -1.426031 47 6 0 -4.317158 -0.782943 1.931424 48 1 0 -5.047678 -1.577576 2.119621 49 1 0 -3.523033 -0.909220 2.674904 50 1 0 -4.802596 0.172462 2.128631 51 6 0 -4.745406 1.246274 -0.377238 52 1 0 -5.394161 1.385986 -1.241481 53 1 0 -5.335886 1.349395 0.529925 54 17 0 -3.612984 2.675832 -0.404900 55 7 0 2.790029 5.206460 -0.205583 56 1 0 3.404965 5.633819 0.479281 57 1 0 3.111656 5.525527 -1.113570 58 1 0 1.873532 5.618797 -0.064665 59 1 0 2.595425 2.936637 0.689415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386269 0.1618699 0.1141183 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8180332828 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000031 0.000007 0.000005 Rot= 1.000000 0.000002 0.000010 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) = -1298.97116455 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 0.12678850D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95235951D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310080 -0.000310944 0.000313187 2 6 -0.000830714 0.000608979 -0.000065801 3 6 -0.000480222 0.000148550 -0.000167239 4 6 -0.000268900 0.000114338 -0.000239020 5 6 -0.000552058 -0.000020269 -0.000043337 6 6 0.000367910 -0.000427630 -0.000084377 7 1 0.000810310 -0.000267258 -0.000119281 8 1 -0.000146938 0.000054163 0.000014569 9 1 0.000077322 -0.000131599 0.000202576 10 1 -0.000014193 0.000006224 0.000002497 11 1 0.000453013 -0.000139887 0.000017564 12 1 -0.000603246 0.000150160 0.000039741 13 6 0.000487101 -0.000494772 0.000100291 14 1 0.000455524 0.000955863 0.000079968 15 1 -0.000063517 -0.000105863 -0.000574607 16 1 -0.000686629 -0.000124567 0.000031571 17 6 -0.000087866 -0.000230262 0.000041770 18 1 -0.000019988 0.000014558 -0.000007001 19 1 0.000101730 0.000170903 -0.000036995 20 1 0.000052174 -0.000035478 0.000114764 21 6 -0.000653258 -0.000363828 -0.000106052 22 1 0.000149462 0.000210619 0.000024340 23 1 0.000011358 -0.000025630 0.000037038 24 1 0.000051406 -0.000055051 0.000052612 25 6 -0.000329085 0.000123435 0.000105301 26 1 -0.000046698 0.000129511 -0.000206217 27 1 0.000224488 -0.000133620 -0.000012442 28 6 -0.000198696 0.000003014 0.000042308 29 1 0.000059302 -0.000032491 0.000002023 30 1 0.000007433 0.000002087 0.000008359 31 6 0.000230568 0.000002999 0.000197829 32 1 -0.000017011 0.000132472 -0.000142475 33 6 0.000034953 0.000109351 0.000024064 34 6 0.000036200 0.000214196 -0.000008557 35 1 0.000150038 0.000045819 -0.000047477 36 1 0.000000499 -0.000079625 0.000139965 37 1 -0.000046431 -0.000046354 -0.000081364 38 6 0.000111035 0.000022234 0.000144243 39 1 -0.000004851 0.000001434 -0.000003755 40 1 0.000005826 -0.000024236 0.000009127 41 6 0.000146522 -0.000048466 0.000101103 42 1 -0.000004319 0.000001848 0.000000228 43 1 -0.000005298 0.000003314 -0.000002855 44 6 0.000083214 -0.000083259 0.000058050 45 6 0.000086886 -0.000090611 0.000042526 46 1 -0.000003062 0.000003427 -0.000000230 47 6 0.000025006 -0.000096154 0.000042753 48 1 0.000003956 0.000005787 -0.000001916 49 1 -0.000006729 0.000003350 -0.000007820 50 1 0.000000895 -0.000006165 -0.000003550 51 6 0.000038547 -0.000122595 0.000000453 52 1 0.000002248 0.000004753 0.000000364 53 1 0.000001374 0.000003751 -0.000001566 54 17 -0.000052928 -0.000245619 0.000013001 55 7 0.000318656 0.000086558 -0.000036212 56 1 -0.000007179 -0.000004448 -0.000002722 57 1 -0.000001182 -0.000007927 0.000007225 58 1 0.000003976 -0.000001237 0.000001488 59 1 0.000231985 0.000422147 -0.000010023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955863 RMS 0.000215008 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 = 0.18310 NET REACTION COORDINATE UP TO THIS POINT = 10.42855 # 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 2.349177 1.215204 -0.545560 2 6 0 1.801865 -0.333230 -0.352469 3 6 0 2.547197 -0.834768 0.785589 4 6 0 2.248528 -0.254192 2.093225 5 6 0 2.833032 1.205957 1.969838 6 6 0 2.188012 1.925525 0.803473 7 1 0 0.778230 -0.139248 -0.024571 8 1 0 1.173297 -0.164664 2.266794 9 1 0 2.727072 -0.785804 2.917686 10 1 0 2.619037 1.700854 2.920588 11 1 0 3.922042 1.160956 1.873998 12 1 0 1.117534 2.060804 1.008272 13 6 0 1.430050 1.888783 -1.566819 14 1 0 1.686404 2.954023 -1.580474 15 1 0 1.564283 1.506045 -2.581098 16 1 0 0.375405 1.799721 -1.292852 17 6 0 3.789580 1.245490 -1.049404 18 1 0 3.906068 0.671811 -1.972686 19 1 0 4.060389 2.281157 -1.270818 20 1 0 4.513984 0.869164 -0.322655 21 6 0 3.716197 -1.718405 0.662013 22 1 0 3.325750 -2.746612 0.732550 23 1 0 4.223496 -1.643795 -0.299980 24 1 0 4.415714 -1.593326 1.490401 25 6 0 1.788280 -1.185088 -1.624345 26 1 0 1.793404 -0.540610 -2.505517 27 1 0 2.685596 -1.804490 -1.702198 28 6 0 0.527558 -2.071659 -1.690220 29 1 0 -0.350535 -1.423279 -1.745113 30 1 0 0.560417 -2.619151 -2.639161 31 6 0 -0.457276 -2.904289 0.470584 32 1 0 -0.501564 -3.707083 1.206165 33 6 0 0.393939 -3.064040 -0.561938 34 6 0 1.224854 -4.311764 -0.691173 35 1 0 2.280603 -4.091530 -0.893959 36 1 0 1.170789 -4.935229 0.204060 37 1 0 0.878179 -4.913602 -1.539133 38 6 0 -1.416275 -1.774251 0.700025 39 1 0 -1.402450 -1.505450 1.763416 40 1 0 -1.121672 -0.876159 0.150284 41 6 0 -2.872417 -2.095633 0.290292 42 1 0 -2.885578 -2.366933 -0.769429 43 1 0 -3.225595 -2.969771 0.848630 44 6 0 -3.769504 -0.905149 0.540034 45 6 0 -3.981514 -0.027261 -0.453612 46 1 0 -3.534154 -0.232765 -1.424760 47 6 0 -4.316602 -0.784931 1.932178 48 1 0 -5.046004 -1.580655 2.120135 49 1 0 -3.522810 -0.909705 2.676265 50 1 0 -4.803716 0.169760 2.128698 51 6 0 -4.744704 1.243769 -0.377141 52 1 0 -5.393152 1.382622 -1.241750 53 1 0 -5.335702 1.346716 0.529701 54 17 0 -3.613366 2.674149 -0.404786 55 7 0 2.795343 5.207846 -0.206269 56 1 0 3.409523 5.634825 0.479355 57 1 0 3.118027 5.527243 -1.113752 58 1 0 1.878785 5.620038 -0.066064 59 1 0 2.605861 2.936281 0.689427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386658 0.1619598 0.1141793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1572248639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000086 0.000079 -0.000009 Rot= 1.000000 -0.000007 0.000014 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) = -1298.97121714 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 0.12424511D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95251354D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070696 0.000381825 -0.000422471 2 6 0.000675100 -0.000447551 -0.000154552 3 6 -0.000318047 -0.000242908 -0.000068409 4 6 -0.000921301 -0.000160519 0.000182400 5 6 -0.000057634 -0.000116473 0.000055842 6 6 -0.000221657 0.000870516 0.000019748 7 1 -0.000911095 0.000306468 0.000162226 8 1 0.000463437 -0.000137197 -0.000025550 9 1 -0.000132311 0.000234116 -0.000325329 10 1 0.000008336 0.000019300 -0.000003342 11 1 -0.000134671 0.000065359 -0.000016234 12 1 0.000888745 -0.000202174 -0.000051276 13 6 0.000698006 0.001093042 -0.000582318 14 1 -0.000464310 -0.000958066 -0.000075468 15 1 0.000033306 0.000149942 0.000772037 16 1 0.000171964 0.000117495 -0.000014272 17 6 0.000360245 -0.000237450 0.000111494 18 1 -0.000003553 0.000006170 0.000005758 19 1 -0.000064756 -0.000032065 0.000006822 20 1 0.000025715 -0.000019459 -0.000008510 21 6 -0.000474042 0.000054096 0.000065810 22 1 -0.000112630 -0.000176123 -0.000012659 23 1 0.000027948 0.000008180 -0.000046620 24 1 0.000024313 0.000046873 0.000027975 25 6 -0.000147423 0.000304565 -0.000497123 26 1 0.000080528 -0.000201666 0.000298223 27 1 -0.000219141 0.000126348 0.000008545 28 6 0.000000764 0.000075980 -0.000065560 29 1 -0.000018307 0.000020378 0.000012530 30 1 0.000011678 0.000011219 0.000007613 31 6 0.000169415 0.000166621 0.000083431 32 1 -0.000002135 -0.000103036 0.000093698 33 6 0.000131878 0.000080049 0.000081746 34 6 0.000395771 -0.000048710 0.000052787 35 1 -0.000365139 -0.000101984 0.000077197 36 1 0.000019209 0.000174835 -0.000306781 37 1 0.000078673 0.000077825 0.000190272 38 6 0.000125413 0.000020797 0.000164305 39 1 -0.000001091 -0.000003788 -0.000006209 40 1 -0.000004832 0.000022240 -0.000018879 41 6 0.000145879 -0.000042463 0.000099898 42 1 -0.000006177 0.000004544 -0.000004551 43 1 -0.000003713 0.000003967 -0.000003353 44 6 0.000082147 -0.000080552 0.000058894 45 6 0.000094500 -0.000097598 0.000044524 46 1 -0.000003422 0.000005602 -0.000002559 47 6 0.000016880 -0.000105238 0.000040488 48 1 0.000005109 0.000010079 -0.000000870 49 1 -0.000004860 0.000005541 -0.000005790 50 1 0.000005147 -0.000005946 -0.000003643 51 6 0.000039116 -0.000122864 -0.000000834 52 1 -0.000000547 0.000008330 -0.000000305 53 1 -0.000000261 0.000006819 -0.000000134 54 17 -0.000056692 -0.000255124 0.000013566 55 7 0.000367159 0.000022162 -0.000098417 56 1 0.000050549 0.000025318 0.000064074 57 1 -0.000014309 -0.000001215 -0.000003849 58 1 -0.000075306 0.000026201 -0.000001229 59 1 -0.000386874 -0.000652634 0.000025194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093042 RMS 0.000255546 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 = 0.18395 NET REACTION COORDINATE UP TO THIS POINT = 10.61250 # 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 2.351973 1.218199 -0.546949 2 6 0 1.798059 -0.331583 -0.354899 3 6 0 2.538739 -0.835624 0.784204 4 6 0 2.239558 -0.253952 2.091518 5 6 0 2.830572 1.204255 1.969856 6 6 0 2.190154 1.926763 0.802805 7 1 0 0.771809 -0.129150 -0.031289 8 1 0 1.166187 -0.163604 2.265024 9 1 0 2.716488 -0.785991 2.914888 10 1 0 2.616777 1.700107 2.920192 11 1 0 3.920075 1.154147 1.876351 12 1 0 1.122006 2.059826 1.007039 13 6 0 1.437362 1.894464 -1.569474 14 1 0 1.693677 2.956933 -1.585811 15 1 0 1.573293 1.508719 -2.580546 16 1 0 0.381435 1.809406 -1.298069 17 6 0 3.793900 1.242249 -1.047556 18 1 0 3.908974 0.669901 -1.971861 19 1 0 4.069732 2.277483 -1.266473 20 1 0 4.515279 0.860614 -0.319888 21 6 0 3.706445 -1.721065 0.662664 22 1 0 3.313516 -2.748814 0.732144 23 1 0 4.216197 -1.647344 -0.298383 24 1 0 4.404467 -1.597288 1.492865 25 6 0 1.784348 -1.181981 -1.627220 26 1 0 1.788177 -0.537537 -2.507153 27 1 0 2.682073 -1.799660 -1.706357 28 6 0 0.525541 -2.070772 -1.690977 29 1 0 -0.353956 -1.424164 -1.744771 30 1 0 0.558073 -2.619019 -2.639422 31 6 0 -0.453567 -2.902603 0.472994 32 1 0 -0.495212 -3.704860 1.209582 33 6 0 0.395743 -3.062308 -0.561256 34 6 0 1.227512 -4.309414 -0.691009 35 1 0 2.281692 -4.089214 -0.896452 36 1 0 1.175976 -4.931521 0.204256 37 1 0 0.879377 -4.912747 -1.536642 38 6 0 -1.413956 -1.773829 0.702840 39 1 0 -1.400813 -1.505563 1.766339 40 1 0 -1.120373 -0.875085 0.153529 41 6 0 -2.869606 -2.096634 0.292287 42 1 0 -2.881908 -2.367982 -0.767436 43 1 0 -3.222352 -2.971039 0.850454 44 6 0 -3.767893 -0.906896 0.541318 45 6 0 -3.979935 -0.029318 -0.452597 46 1 0 -3.531793 -0.234571 -1.423440 47 6 0 -4.316047 -0.786947 1.933058 48 1 0 -5.044559 -1.583498 2.120819 49 1 0 -3.522584 -0.910402 2.677705 50 1 0 -4.804485 0.167185 2.128901 51 6 0 -4.744146 1.241160 -0.376887 52 1 0 -5.392322 1.379274 -1.241819 53 1 0 -5.335603 1.344036 0.529664 54 17 0 -3.613835 2.672297 -0.404567 55 7 0 2.800232 5.209070 -0.207125 56 1 0 3.414368 5.634332 0.479871 57 1 0 3.124077 5.529440 -1.113870 58 1 0 1.883911 5.622253 -0.067285 59 1 0 2.605796 2.936027 0.690335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2386968 0.1620349 0.1142342 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4777004026 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000058 0.000006 0.000008 Rot= 1.000000 -0.000002 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) = -1298.97127687 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 0.12414972D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95615742D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277869 -0.000159075 0.000147648 2 6 -0.000916038 0.000766261 -0.000157641 3 6 -0.000474649 0.000160074 -0.000031552 4 6 0.000175983 0.000171819 -0.000464665 5 6 0.000242372 -0.000247607 -0.000038352 6 6 0.000411913 -0.000833757 -0.000069122 7 1 0.000796087 -0.000290696 -0.000133908 8 1 -0.000649932 0.000182348 0.000037731 9 1 0.000201295 -0.000263121 0.000374463 10 1 0.000012979 -0.000034885 0.000002299 11 1 -0.000463708 0.000096762 0.000007986 12 1 -0.000826310 0.000179053 0.000060457 13 6 -0.000233276 -0.000298457 0.000101280 14 1 0.000287403 0.000636322 0.000081729 15 1 -0.000001256 -0.000112863 -0.000370637 16 1 0.000336044 -0.000063863 -0.000016233 17 6 0.000289742 -0.000080526 0.000252667 18 1 0.000036359 0.000023704 0.000015945 19 1 -0.000059021 -0.000239610 0.000044469 20 1 -0.000208053 0.000134588 -0.000216770 21 6 -0.000376042 -0.000308761 0.000078572 22 1 0.000058029 0.000049207 -0.000010397 23 1 -0.000065704 0.000010089 0.000105790 24 1 -0.000079604 0.000007029 -0.000128636 25 6 -0.000177308 0.000100172 0.000100643 26 1 -0.000054913 0.000185214 -0.000249500 27 1 0.000119363 -0.000092741 0.000021903 28 6 -0.000172880 -0.000012152 0.000007413 29 1 -0.000013833 0.000000134 -0.000010277 30 1 -0.000010104 -0.000013100 -0.000012384 31 6 0.000202852 0.000105169 0.000112753 32 1 0.000001765 -0.000011111 0.000012297 33 6 0.000069586 0.000089248 0.000004995 34 6 -0.000053060 0.000220505 -0.000021136 35 1 0.000246176 0.000071609 -0.000064557 36 1 -0.000013953 -0.000126800 0.000211959 37 1 -0.000053204 -0.000048478 -0.000108556 38 6 0.000109435 0.000039023 0.000129337 39 1 -0.000001087 0.000000147 -0.000000932 40 1 -0.000002499 -0.000019040 0.000009797 41 6 0.000144163 -0.000042802 0.000100288 42 1 -0.000002473 -0.000000002 -0.000002277 43 1 -0.000003157 -0.000000086 -0.000001355 44 6 0.000082319 -0.000079547 0.000056045 45 6 0.000084117 -0.000091895 0.000043338 46 1 -0.000000590 0.000000621 -0.000000878 47 6 0.000029815 -0.000095457 0.000036269 48 1 -0.000002510 -0.000001289 0.000000391 49 1 -0.000001585 0.000000872 -0.000001624 50 1 -0.000001629 0.000002654 0.000000398 51 6 0.000038247 -0.000122260 0.000002021 52 1 -0.000001740 0.000001207 -0.000001045 53 1 -0.000000201 0.000000707 -0.000000276 54 17 -0.000047605 -0.000246943 0.000013800 55 7 0.000329335 0.000116708 0.000002310 56 1 -0.000050732 -0.000027318 -0.000054687 57 1 0.000004524 -0.000005675 0.000015803 58 1 0.000037728 -0.000011655 0.000002806 59 1 0.000393156 0.000630327 -0.000028202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916038 RMS 0.000217423 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 = 0.18167 NET REACTION COORDINATE UP TO THIS POINT = 10.79417 # 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 2.354006 1.217789 -0.547659 2 6 0 1.794819 -0.326554 -0.358237 3 6 0 2.531679 -0.835377 0.782660 4 6 0 2.231906 -0.254143 2.089601 5 6 0 2.826860 1.201782 1.970071 6 6 0 2.191343 1.926901 0.801939 7 1 0 0.770830 -0.125840 -0.035053 8 1 0 1.155811 -0.155963 2.258399 9 1 0 2.702924 -0.790458 2.915786 10 1 0 2.612275 1.696987 2.920507 11 1 0 3.913954 1.152365 1.877421 12 1 0 1.120799 2.068459 1.002065 13 6 0 1.443944 1.899249 -1.571874 14 1 0 1.707423 2.961992 -1.585459 15 1 0 1.579799 1.513687 -2.583425 16 1 0 0.388778 1.818314 -1.300903 17 6 0 3.796905 1.238613 -1.045362 18 1 0 3.913556 0.665542 -1.968919 19 1 0 4.074482 2.272087 -1.264725 20 1 0 4.515874 0.857416 -0.316961 21 6 0 3.697043 -1.724330 0.662887 22 1 0 3.301838 -2.751122 0.732214 23 1 0 4.207030 -1.651756 -0.297497 24 1 0 4.394222 -1.600895 1.492968 25 6 0 1.780515 -1.177787 -1.630222 26 1 0 1.778888 -0.532554 -2.510686 27 1 0 2.680085 -1.792891 -1.711839 28 6 0 0.523424 -2.070101 -1.691198 29 1 0 -0.357849 -1.425691 -1.744454 30 1 0 0.555844 -2.619195 -2.639198 31 6 0 -0.449571 -2.900730 0.475903 32 1 0 -0.487561 -3.701923 1.214281 33 6 0 0.397494 -3.060632 -0.560325 34 6 0 1.230251 -4.306977 -0.690715 35 1 0 2.283378 -4.085426 -0.904343 36 1 0 1.185432 -4.926445 0.207602 37 1 0 0.877316 -4.913629 -1.532499 38 6 0 -1.411639 -1.773328 0.705786 39 1 0 -1.399359 -1.505564 1.769417 40 1 0 -1.118853 -0.874029 0.157091 41 6 0 -2.866738 -2.097642 0.294277 42 1 0 -2.877997 -2.369198 -0.765406 43 1 0 -3.218963 -2.972314 0.852356 44 6 0 -3.766262 -0.908616 0.542496 45 6 0 -3.978255 -0.031343 -0.451700 46 1 0 -3.529161 -0.236441 -1.422143 47 6 0 -4.315512 -0.788997 1.933835 48 1 0 -5.043065 -1.586501 2.121343 49 1 0 -3.522423 -0.911217 2.679087 50 1 0 -4.805378 0.164503 2.129111 51 6 0 -4.743498 1.238573 -0.376794 52 1 0 -5.391445 1.375738 -1.242053 53 1 0 -5.335430 1.341203 0.529476 54 17 0 -3.614295 2.670587 -0.404522 55 7 0 2.805760 5.210446 -0.207768 56 1 0 3.419173 5.634960 0.480152 57 1 0 3.130913 5.531467 -1.113813 58 1 0 1.889501 5.623779 -0.068632 59 1 0 2.615884 2.935350 0.691365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387536 0.1621188 0.1142966 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.8754956941 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000061 0.000086 -0.000006 Rot= 1.000000 0.000001 0.000013 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) = -1298.97132785 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 0.12144826D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95685156D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069522 0.000290904 -0.000174994 2 6 0.000670292 -0.000432473 -0.000147758 3 6 -0.000390941 -0.000154390 -0.000207088 4 6 -0.001422533 -0.000183833 0.000418230 5 6 -0.001216664 0.000200817 0.000062621 6 6 -0.000215371 0.001092257 -0.000035781 7 1 -0.000810886 0.000304827 0.000155535 8 1 0.001012938 -0.000274597 -0.000044132 9 1 -0.000238985 0.000359027 -0.000478357 10 1 -0.000020492 0.000052072 0.000001493 11 1 0.001164148 -0.000265825 -0.000004935 12 1 0.000886921 -0.000185054 -0.000066831 13 6 0.001099805 0.000767652 0.000092949 14 1 -0.000216042 -0.000552184 -0.000028773 15 1 -0.000032390 0.000028715 -0.000123368 16 1 -0.000415311 -0.000001501 0.000015673 17 6 -0.000186030 -0.000358070 -0.000116410 18 1 -0.000052478 -0.000056764 -0.000031435 19 1 0.000130932 0.000468999 -0.000091705 20 1 0.000305847 -0.000223016 0.000378910 21 6 -0.000867507 -0.000180138 -0.000077186 22 1 0.000054928 0.000056179 0.000040964 23 1 0.000168089 0.000004536 -0.000193547 24 1 0.000210593 -0.000026470 0.000227867 25 6 -0.000354437 0.000319603 -0.000368213 26 1 0.000074477 -0.000198258 0.000219210 27 1 -0.000022459 0.000028094 -0.000015553 28 6 -0.000092123 0.000094134 -0.000021096 29 1 0.000063533 -0.000015574 0.000005883 30 1 0.000015552 0.000005270 0.000011806 31 6 0.000242871 0.000008064 0.000240566 32 1 -0.000034775 0.000119781 -0.000141788 33 6 0.000084435 0.000096894 0.000099404 34 6 0.000337285 0.000044012 0.000012935 35 1 -0.000252263 -0.000080239 0.000058824 36 1 0.000005749 0.000112152 -0.000197797 37 1 0.000050457 0.000053735 0.000118044 38 6 0.000134381 0.000009339 0.000189166 39 1 -0.000006385 -0.000000770 -0.000011769 40 1 -0.000002093 0.000010616 -0.000016530 41 6 0.000159671 -0.000046782 0.000103509 42 1 -0.000011034 0.000004521 -0.000003562 43 1 -0.000007941 0.000008003 -0.000005805 44 6 0.000089045 -0.000089303 0.000064021 45 6 0.000100920 -0.000101360 0.000047577 46 1 -0.000007009 0.000008428 -0.000002927 47 6 0.000026083 -0.000117406 0.000038157 48 1 -0.000001601 0.000007036 -0.000004581 49 1 0.000003001 0.000004989 -0.000003783 50 1 -0.000003721 0.000010314 -0.000001600 51 6 0.000041536 -0.000130082 0.000000705 52 1 0.000001642 0.000012467 0.000000294 53 1 0.000001026 0.000010705 -0.000001610 54 17 -0.000063974 -0.000269194 0.000014127 55 7 0.000378205 0.000065321 -0.000074144 56 1 0.000015274 0.000011428 0.000033856 57 1 -0.000015586 -0.000009173 0.000003252 58 1 -0.000036459 0.000005092 0.000000341 59 1 -0.000462626 -0.000723526 0.000037142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422533 RMS 0.000306541 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 = 0.18344 NET REACTION COORDINATE UP TO THIS POINT = 10.97761 # 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 2.356467 1.220194 -0.548991 2 6 0 1.791732 -0.324953 -0.360809 3 6 0 2.523732 -0.836120 0.781066 4 6 0 2.222051 -0.253864 2.087776 5 6 0 2.823781 1.200476 1.970084 6 6 0 2.194121 1.929016 0.800685 7 1 0 0.765490 -0.115966 -0.041415 8 1 0 1.149070 -0.157379 2.256555 9 1 0 2.691680 -0.789614 2.912736 10 1 0 2.609243 1.696974 2.919918 11 1 0 3.915195 1.140114 1.882571 12 1 0 1.125824 2.070222 1.000307 13 6 0 1.450870 1.904252 -1.573888 14 1 0 1.712559 2.966371 -1.581174 15 1 0 1.591067 1.525133 -2.588567 16 1 0 0.393567 1.821151 -1.309230 17 6 0 3.800373 1.235532 -1.043708 18 1 0 3.916344 0.661933 -1.967124 19 1 0 4.084856 2.269070 -1.261580 20 1 0 4.515665 0.848638 -0.312270 21 6 0 3.687824 -1.727126 0.663473 22 1 0 3.291419 -2.753001 0.732719 23 1 0 4.201536 -1.655624 -0.295878 24 1 0 4.383738 -1.605909 1.496234 25 6 0 1.776632 -1.174797 -1.633155 26 1 0 1.772278 -0.529531 -2.512841 27 1 0 2.677681 -1.787561 -1.716965 28 6 0 0.521540 -2.069511 -1.691567 29 1 0 -0.360795 -1.426785 -1.744189 30 1 0 0.553677 -2.619626 -2.638962 31 6 0 -0.445944 -2.898994 0.478352 32 1 0 -0.482499 -3.699537 1.216641 33 6 0 0.399235 -3.058989 -0.559417 34 6 0 1.232785 -4.304683 -0.690723 35 1 0 2.284279 -4.082898 -0.909339 36 1 0 1.192326 -4.922199 0.208657 37 1 0 0.876789 -4.913440 -1.529385 38 6 0 -1.409329 -1.772834 0.708593 39 1 0 -1.397840 -1.505590 1.772334 40 1 0 -1.117445 -0.872901 0.160414 41 6 0 -2.863912 -2.098580 0.296209 42 1 0 -2.874308 -2.370250 -0.763452 43 1 0 -3.215692 -2.973494 0.854165 44 6 0 -3.764640 -0.910311 0.543733 45 6 0 -3.976650 -0.033311 -0.450700 46 1 0 -3.526762 -0.238148 -1.420833 47 6 0 -4.314952 -0.791039 1.934672 48 1 0 -5.041557 -1.589479 2.121877 49 1 0 -3.522182 -0.911938 2.680489 50 1 0 -4.806287 0.161854 2.129320 51 6 0 -4.742893 1.236057 -0.376534 52 1 0 -5.390535 1.372476 -1.242138 53 1 0 -5.335303 1.338585 0.529431 54 17 0 -3.614720 2.668832 -0.404254 55 7 0 2.810647 5.211635 -0.208505 56 1 0 3.423143 5.635533 0.480643 57 1 0 3.137420 5.532933 -1.113861 58 1 0 1.894323 5.625293 -0.070657 59 1 0 2.617549 2.935368 0.691032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387824 0.1621958 0.1143498 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2074.1527596068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000091 -0.000007 0.000013 Rot= 1.000000 -0.000008 0.000015 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) = -1298.97138264 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 0.12162275D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95990081D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382267 -0.000229857 -0.000065516 2 6 -0.000976773 0.000710826 -0.000123503 3 6 -0.000514660 0.000078787 0.000045847 4 6 0.000508062 0.000166994 -0.000649986 5 6 0.001296156 -0.000565368 -0.000058059 6 6 0.000397436 -0.000870229 0.000029399 7 1 0.000760971 -0.000304894 -0.000117990 8 1 -0.001046328 0.000278587 0.000055052 9 1 0.000275239 -0.000320199 0.000436983 10 1 0.000042568 -0.000030366 -0.000001638 11 1 -0.001686661 0.000421141 -0.000005056 12 1 -0.000632139 0.000123535 0.000060633 13 6 0.000215524 0.000161825 -0.000860057 14 1 -0.000013534 0.000187007 -0.000024149 15 1 0.000002228 0.000076646 0.000666607 16 1 0.000013342 0.000033090 0.000011548 17 6 0.000700557 -0.000090596 0.000446528 18 1 -0.000026161 0.000049984 -0.000012884 19 1 -0.000193616 -0.000485877 0.000119654 20 1 -0.000279172 0.000275591 -0.000393211 21 6 -0.000095765 -0.000058691 0.000143834 22 1 -0.000066471 -0.000156797 -0.000043096 23 1 -0.000158489 0.000000045 0.000242779 24 1 -0.000178594 0.000050314 -0.000268054 25 6 -0.000062771 0.000124128 -0.000093736 26 1 -0.000011521 0.000112532 -0.000077619 27 1 -0.000050279 -0.000016403 0.000027763 28 6 -0.000102998 -0.000020237 -0.000022669 29 1 -0.000044802 0.000024588 0.000005928 30 1 0.000002947 0.000004323 0.000001507 31 6 0.000168697 0.000233533 0.000014339 32 1 0.000014177 -0.000156092 0.000149888 33 6 0.000099871 0.000107936 -0.000000322 34 6 0.000082842 0.000141000 0.000009377 35 1 0.000053524 0.000019147 -0.000008728 36 1 -0.000011605 -0.000042102 0.000041060 37 1 -0.000009895 -0.000013549 -0.000017330 38 6 0.000122451 0.000054277 0.000140978 39 1 -0.000001958 -0.000003340 -0.000005223 40 1 -0.000002062 -0.000013652 -0.000000237 41 6 0.000159871 -0.000043080 0.000112085 42 1 -0.000007730 0.000004669 -0.000005259 43 1 -0.000008806 0.000002049 -0.000004802 44 6 0.000089676 -0.000084386 0.000060526 45 6 0.000095763 -0.000097981 0.000046201 46 1 -0.000004981 0.000004683 -0.000002214 47 6 0.000020387 -0.000107153 0.000038979 48 1 0.000001216 0.000008373 0.000000521 49 1 -0.000003711 0.000003922 -0.000004960 50 1 0.000004568 -0.000001610 -0.000002012 51 6 0.000041677 -0.000130952 -0.000000500 52 1 -0.000002155 0.000008679 0.000000106 53 1 -0.000000875 0.000006283 0.000000505 54 17 -0.000055832 -0.000264358 0.000014460 55 7 0.000354239 0.000065642 -0.000057557 56 1 0.000003140 -0.000004006 0.000021266 57 1 -0.000013374 -0.000007791 -0.000000867 58 1 -0.000018318 0.000015741 -0.000001791 59 1 0.000372645 0.000563688 -0.000015327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686661 RMS 0.000292767 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 = 0.18056 NET REACTION COORDINATE UP TO THIS POINT = 11.15817 # 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 2.358405 1.220243 -0.549592 2 6 0 1.788072 -0.320505 -0.363774 3 6 0 2.516653 -0.836033 0.779611 4 6 0 2.215391 -0.254031 2.085885 5 6 0 2.820815 1.197723 1.970314 6 6 0 2.194897 1.928385 0.800519 7 1 0 0.763632 -0.112170 -0.045327 8 1 0 1.139309 -0.149206 2.250532 9 1 0 2.679600 -0.793971 2.913140 10 1 0 2.605529 1.693837 2.920164 11 1 0 3.906809 1.142089 1.881726 12 1 0 1.125172 2.075403 0.996686 13 6 0 1.458212 1.910104 -1.577476 14 1 0 1.723673 2.971275 -1.584137 15 1 0 1.601970 1.529417 -2.589254 16 1 0 0.398848 1.831259 -1.317225 17 6 0 3.803802 1.231557 -1.041002 18 1 0 3.918729 0.659587 -1.965635 19 1 0 4.090353 2.263687 -1.256587 20 1 0 4.517169 0.842791 -0.310541 21 6 0 3.678729 -1.730040 0.663996 22 1 0 3.278870 -2.755304 0.732933 23 1 0 4.192399 -1.660324 -0.294572 24 1 0 4.373456 -1.608836 1.496502 25 6 0 1.772901 -1.170899 -1.635931 26 1 0 1.764705 -0.524927 -2.515384 27 1 0 2.674940 -1.781626 -1.721778 28 6 0 0.519521 -2.068623 -1.691962 29 1 0 -0.364519 -1.427920 -1.743628 30 1 0 0.551474 -2.619379 -2.638947 31 6 0 -0.442243 -2.897142 0.480865 32 1 0 -0.475013 -3.696916 1.221017 33 6 0 0.400893 -3.057212 -0.558728 34 6 0 1.235368 -4.302227 -0.690491 35 1 0 2.285526 -4.079518 -0.915450 36 1 0 1.200359 -4.917470 0.210887 37 1 0 0.875748 -4.913845 -1.525638 38 6 0 -1.407066 -1.772284 0.711491 39 1 0 -1.396252 -1.505788 1.775420 40 1 0 -1.115938 -0.871720 0.164033 41 6 0 -2.861104 -2.099485 0.298258 42 1 0 -2.870480 -2.371310 -0.761367 43 1 0 -3.212297 -2.974699 0.856113 44 6 0 -3.763092 -0.911986 0.545009 45 6 0 -3.975098 -0.035308 -0.449709 46 1 0 -3.524270 -0.239980 -1.419442 47 6 0 -4.314456 -0.793096 1.935556 48 1 0 -5.039820 -1.592713 2.122625 49 1 0 -3.521950 -0.912447 2.681932 50 1 0 -4.807491 0.159030 2.129597 51 6 0 -4.742384 1.233484 -0.376350 52 1 0 -5.389813 1.368960 -1.242258 53 1 0 -5.335223 1.335804 0.529360 54 17 0 -3.615317 2.667123 -0.404215 55 7 0 2.815611 5.212975 -0.209498 56 1 0 3.427279 5.635342 0.481488 57 1 0 3.145145 5.534458 -1.113832 58 1 0 1.899606 5.628112 -0.073597 59 1 0 2.624873 2.934180 0.693125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388357 0.1622670 0.1144079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2074.5337308313 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000038 0.000087 -0.000022 Rot= 1.000000 0.000004 0.000013 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) = -1298.97143993 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 0.11910271D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96091727D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019639 0.000316111 -0.000089353 2 6 0.000425683 -0.000172681 -0.000221767 3 6 -0.000366769 -0.000086871 -0.000200245 4 6 -0.001454670 -0.000108374 0.000346704 5 6 -0.001909986 0.000383777 0.000071627 6 6 -0.000099684 0.000758714 -0.000152865 7 1 -0.000521974 0.000170720 0.000118483 8 1 0.001005687 -0.000238957 -0.000031754 9 1 -0.000165357 0.000229125 -0.000311260 10 1 -0.000024007 0.000011267 0.000002034 11 1 0.001905747 -0.000426407 -0.000009007 12 1 0.000365545 -0.000073275 -0.000031545 13 6 0.000141713 0.000046216 0.000468867 14 1 0.000090215 0.000124330 0.000073657 15 1 -0.000014185 -0.000150242 -0.000455200 16 1 0.000441772 -0.000051259 -0.000010508 17 6 -0.000169291 -0.000320964 -0.000082130 18 1 0.000056379 0.000029972 0.000050609 19 1 0.000073235 0.000277550 -0.000098474 20 1 0.000122544 -0.000140274 0.000205336 21 6 -0.001029875 -0.000411892 -0.000075157 22 1 0.000174167 0.000231983 0.000034052 23 1 0.000165412 0.000018249 -0.000210872 24 1 0.000213629 -0.000023011 0.000211283 25 6 -0.000358007 0.000282596 -0.000188600 26 1 0.000020896 -0.000055841 0.000019689 27 1 0.000069246 -0.000021726 0.000019721 28 6 -0.000152367 0.000092426 -0.000023181 29 1 0.000049257 -0.000011440 -0.000009312 30 1 0.000007012 -0.000003474 -0.000010776 31 6 0.000269527 0.000003488 0.000272591 32 1 -0.000037965 0.000115130 -0.000132634 33 6 0.000092903 0.000092627 0.000071068 34 6 0.000198095 0.000121929 -0.000000754 35 1 -0.000059799 -0.000030316 0.000016433 36 1 -0.000019510 0.000023009 -0.000047460 37 1 0.000016278 0.000017794 0.000024467 38 6 0.000138507 0.000023942 0.000192989 39 1 -0.000008188 0.000000433 -0.000016879 40 1 -0.000012254 0.000001871 -0.000018008 41 6 0.000169024 -0.000045340 0.000109901 42 1 -0.000019536 0.000005181 -0.000010170 43 1 -0.000015436 0.000009374 -0.000010090 44 6 0.000093264 -0.000090466 0.000066921 45 6 0.000107338 -0.000104341 0.000052495 46 1 -0.000010343 0.000011146 -0.000006370 47 6 0.000025539 -0.000125930 0.000051493 48 1 0.000001369 0.000019123 -0.000004043 49 1 -0.000007952 0.000008864 -0.000013139 50 1 0.000002173 0.000002888 -0.000004579 51 6 0.000047092 -0.000136630 0.000001826 52 1 -0.000003224 0.000016913 -0.000001246 53 1 0.000000238 0.000014770 -0.000002028 54 17 -0.000068827 -0.000281327 0.000015485 55 7 0.000414954 0.000133303 -0.000026793 56 1 -0.000070703 -0.000027984 -0.000042180 57 1 -0.000022811 -0.000017378 0.000025870 58 1 0.000026869 -0.000015857 0.000007354 59 1 -0.000288950 -0.000422562 0.000017428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909986 RMS 0.000305426 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 = 0.18051 NET REACTION COORDINATE UP TO THIS POINT = 11.33868 # 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 2.361243 1.221690 -0.550861 2 6 0 1.785077 -0.318036 -0.366605 3 6 0 2.508682 -0.836547 0.778118 4 6 0 2.205036 -0.253848 2.084124 5 6 0 2.816764 1.196586 1.970402 6 6 0 2.197461 1.930572 0.798768 7 1 0 0.759621 -0.104483 -0.050871 8 1 0 1.131279 -0.149046 2.247572 9 1 0 2.666627 -0.794513 2.911319 10 1 0 2.601318 1.693212 2.919913 11 1 0 3.908278 1.129276 1.887663 12 1 0 1.128408 2.080306 0.993104 13 6 0 1.464742 1.913478 -1.578851 14 1 0 1.733968 2.974534 -1.583013 15 1 0 1.608409 1.533408 -2.591483 16 1 0 0.406909 1.836711 -1.318456 17 6 0 3.807096 1.228732 -1.039571 18 1 0 3.923732 0.655904 -1.963229 19 1 0 4.097253 2.260101 -1.255429 20 1 0 4.517342 0.838302 -0.306470 21 6 0 3.669210 -1.732802 0.664134 22 1 0 3.269384 -2.757017 0.733607 23 1 0 4.185243 -1.664006 -0.293778 24 1 0 4.363417 -1.612882 1.498151 25 6 0 1.769041 -1.167460 -1.638957 26 1 0 1.757324 -0.521198 -2.518148 27 1 0 2.672598 -1.775878 -1.726751 28 6 0 0.517436 -2.067801 -1.692443 29 1 0 -0.367839 -1.428870 -1.743421 30 1 0 0.549121 -2.619388 -2.638966 31 6 0 -0.438151 -2.895210 0.483684 32 1 0 -0.468623 -3.694099 1.224430 33 6 0 0.402672 -3.055438 -0.557926 34 6 0 1.237974 -4.299784 -0.690563 35 1 0 2.286797 -4.076612 -0.920227 36 1 0 1.206998 -4.913376 0.211862 37 1 0 0.875750 -4.913201 -1.523014 38 6 0 -1.404653 -1.771740 0.714365 39 1 0 -1.394793 -1.505524 1.778331 40 1 0 -1.114602 -0.870629 0.167241 41 6 0 -2.858162 -2.100479 0.300145 42 1 0 -2.866689 -2.372302 -0.759496 43 1 0 -3.209039 -2.975953 0.857757 44 6 0 -3.761366 -0.913729 0.546212 45 6 0 -3.973388 -0.037297 -0.448722 46 1 0 -3.521814 -0.241645 -1.418178 47 6 0 -4.313860 -0.795158 1.936341 48 1 0 -5.038445 -1.595495 2.123120 49 1 0 -3.521777 -0.913295 2.683320 50 1 0 -4.808158 0.156429 2.129708 51 6 0 -4.741693 1.230941 -0.376075 52 1 0 -5.388876 1.365706 -1.242287 53 1 0 -5.335003 1.333177 0.529338 54 17 0 -3.615649 2.665311 -0.403916 55 7 0 2.821044 5.214161 -0.210014 56 1 0 3.430694 5.636094 0.482795 57 1 0 3.153190 5.535822 -1.113304 58 1 0 1.904856 5.629470 -0.076507 59 1 0 2.629356 2.934372 0.692429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388908 0.1623523 0.1144698 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2074.8945006505 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000107 0.000005 0.000025 Rot= 1.000000 -0.000005 0.000015 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) = -1298.97150199 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 0.11876220D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96377753D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126604 -0.000085972 0.000053751 2 6 -0.000376316 0.000325041 -0.000093570 3 6 -0.000554149 0.000016062 -0.000055500 4 6 0.000111595 0.000019824 -0.000338249 5 6 0.001378488 -0.000627906 -0.000021243 6 6 0.000225675 -0.000359009 0.000113270 7 1 0.000190777 -0.000048068 -0.000028177 8 1 -0.000588770 0.000143223 0.000019031 9 1 0.000114140 -0.000038587 0.000094814 10 1 0.000034574 0.000022725 0.000005628 11 1 -0.001758645 0.000433073 -0.000012391 12 1 -0.000039326 -0.000012853 0.000015356 13 6 0.001054308 0.000742854 -0.000221426 14 1 -0.000160684 -0.000317079 -0.000098673 15 1 -0.000065124 0.000029885 -0.000089407 16 1 -0.000621316 -0.000002520 0.000043356 17 6 0.000279448 -0.000263391 0.000197212 18 1 -0.000055366 -0.000058007 -0.000063061 19 1 0.000023942 0.000114665 -0.000012692 20 1 0.000056482 -0.000003051 0.000027571 21 6 -0.000266517 0.000029808 0.000138687 22 1 -0.000110116 -0.000235776 -0.000007576 23 1 -0.000032431 0.000026018 0.000069646 24 1 -0.000039568 0.000052949 -0.000105319 25 6 -0.000204685 0.000196497 -0.000192749 26 1 0.000031471 -0.000039583 0.000041029 27 1 -0.000006971 -0.000024015 -0.000008401 28 6 -0.000109465 0.000017207 0.000003789 29 1 0.000005277 0.000006834 0.000005208 30 1 0.000005359 -0.000003289 0.000007344 31 6 0.000216843 0.000163404 0.000056485 32 1 -0.000008252 -0.000033014 0.000012347 33 6 0.000070613 0.000113477 0.000064408 34 6 0.000132651 0.000217818 0.000007736 35 1 0.000057272 0.000013564 0.000003074 36 1 -0.000021324 -0.000051362 0.000062338 37 1 -0.000044278 -0.000046041 -0.000069714 38 6 0.000132874 0.000033473 0.000163145 39 1 -0.000004691 -0.000001641 -0.000004916 40 1 0.000002907 -0.000006801 -0.000004737 41 6 0.000167682 -0.000039041 0.000114483 42 1 -0.000005296 0.000002870 -0.000004751 43 1 -0.000004944 0.000000893 -0.000002901 44 6 0.000091440 -0.000087827 0.000065392 45 6 0.000093641 -0.000099524 0.000049453 46 1 -0.000003165 0.000003971 -0.000003928 47 6 0.000034752 -0.000107796 0.000032717 48 1 -0.000008991 -0.000003299 -0.000002216 49 1 0.000003734 0.000001757 -0.000000490 50 1 -0.000001623 0.000013832 -0.000000555 51 6 0.000039832 -0.000134598 0.000004519 52 1 0.000000937 0.000009129 -0.000000982 53 1 0.000001261 0.000005858 -0.000000032 54 17 -0.000058749 -0.000272381 0.000014521 55 7 0.000373710 0.000055429 -0.000100193 56 1 0.000028862 0.000012390 0.000040804 57 1 -0.000014529 -0.000009632 0.000015815 58 1 -0.000045148 0.000010762 0.000002000 59 1 0.000123289 0.000176770 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758645 RMS 0.000241624 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 = 0.18134 NET REACTION COORDINATE UP TO THIS POINT = 11.52002 # 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 2.363067 1.222771 -0.551638 2 6 0 1.781360 -0.314531 -0.369584 3 6 0 2.500925 -0.836799 0.776330 4 6 0 2.197851 -0.253997 2.082086 5 6 0 2.813543 1.193739 1.970599 6 6 0 2.198132 1.930180 0.798739 7 1 0 0.755932 -0.097345 -0.056222 8 1 0 1.122900 -0.143852 2.243414 9 1 0 2.656201 -0.796613 2.909728 10 1 0 2.597468 1.690765 2.919847 11 1 0 3.899840 1.130454 1.886940 12 1 0 1.129077 2.082870 0.990275 13 6 0 1.472447 1.919556 -1.582362 14 1 0 1.743169 2.979313 -1.584043 15 1 0 1.619118 1.542346 -2.596332 16 1 0 0.410863 1.845222 -1.328578 17 6 0 3.810874 1.224734 -1.036583 18 1 0 3.926808 0.651633 -1.960372 19 1 0 4.107017 2.255566 -1.251123 20 1 0 4.517796 0.829802 -0.301736 21 6 0 3.660091 -1.735243 0.664602 22 1 0 3.258152 -2.759202 0.733571 23 1 0 4.177765 -1.667203 -0.292440 24 1 0 4.352862 -1.615213 1.499411 25 6 0 1.765131 -1.164048 -1.641806 26 1 0 1.750392 -0.517784 -2.520724 27 1 0 2.669969 -1.770405 -1.731455 28 6 0 0.515373 -2.066980 -1.692743 29 1 0 -0.371135 -1.429772 -1.742980 30 1 0 0.546698 -2.619557 -2.638701 31 6 0 -0.434420 -2.893075 0.486168 32 1 0 -0.462636 -3.691404 1.227463 33 6 0 0.404381 -3.053473 -0.557021 34 6 0 1.240358 -4.297210 -0.690519 35 1 0 2.287941 -4.073504 -0.926470 36 1 0 1.214545 -4.908669 0.213872 37 1 0 0.873999 -4.913308 -1.519652 38 6 0 -1.402197 -1.770925 0.717328 39 1 0 -1.393029 -1.505249 1.781407 40 1 0 -1.113086 -0.869257 0.170663 41 6 0 -2.855117 -2.101335 0.302333 42 1 0 -2.862713 -2.373302 -0.757286 43 1 0 -3.205380 -2.977129 0.859830 44 6 0 -3.759658 -0.915453 0.547595 45 6 0 -3.971790 -0.039429 -0.447671 46 1 0 -3.519405 -0.243574 -1.416795 47 6 0 -4.313250 -0.797129 1.937291 48 1 0 -5.037525 -1.597844 2.123565 49 1 0 -3.521717 -0.914733 2.684899 50 1 0 -4.808224 0.154169 2.130147 51 6 0 -4.741171 1.228201 -0.375822 52 1 0 -5.388141 1.362130 -1.242320 53 1 0 -5.334864 1.330343 0.529347 54 17 0 -3.616233 2.663392 -0.403872 55 7 0 2.826495 5.215441 -0.211073 56 1 0 3.434002 5.637154 0.483815 57 1 0 3.160839 5.537979 -1.113216 58 1 0 1.909651 5.629928 -0.079631 59 1 0 2.633859 2.933082 0.694611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2389542 0.1624249 0.1145308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2075.2693745519 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000039 0.000088 -0.000035 Rot= 1.000000 0.000003 0.000015 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) = -1298.97156004 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11730806D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96533072D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260316 0.000055535 -0.000172938 2 6 -0.000320938 0.000247883 -0.000169519 3 6 -0.000402733 0.000005368 -0.000119386 4 6 -0.000864103 0.000064055 -0.000103977 5 6 -0.001738088 0.000419783 -0.000007204 6 6 0.000065293 0.000290674 -0.000179470 7 1 0.000190572 -0.000105401 -0.000015176 8 1 0.000317763 -0.000082945 0.000005559 9 1 0.000034335 -0.000117834 0.000125373 10 1 -0.000022673 -0.000021410 -0.000012622 11 1 0.001688875 -0.000415199 0.000019116 12 1 -0.000084990 0.000031758 0.000013552 13 6 -0.000199818 -0.000019737 -0.000376646 14 1 0.000087500 0.000226989 0.000089136 15 1 0.000012236 -0.000026305 0.000346305 16 1 0.000624194 -0.000021403 -0.000014591 17 6 0.000404635 -0.000060965 0.000317685 18 1 -0.000013913 0.000046429 0.000018650 19 1 -0.000201129 -0.000405315 0.000113735 20 1 -0.000201321 0.000182939 -0.000242977 21 6 -0.000589175 -0.000264339 -0.000137959 22 1 0.000089925 0.000078806 0.000010198 23 1 -0.000019294 -0.000017854 0.000048627 24 1 0.000076474 -0.000013706 0.000048943 25 6 -0.000169178 0.000182278 -0.000127690 26 1 0.000000022 0.000060715 -0.000057491 27 1 -0.000021224 -0.000007495 0.000032085 28 6 -0.000101353 0.000027707 -0.000035848 29 1 -0.000027115 0.000008525 0.000003788 30 1 0.000006655 0.000006715 0.000008326 31 6 0.000187241 0.000160752 0.000130373 32 1 0.000006503 -0.000071927 0.000079441 33 6 0.000109919 0.000114492 -0.000023352 34 6 0.000178917 0.000032720 -0.000029218 35 1 -0.000115549 -0.000037999 0.000035133 36 1 -0.000009329 0.000039124 -0.000098433 37 1 0.000064054 0.000073477 0.000101296 38 6 0.000117709 0.000053657 0.000141535 39 1 -0.000000896 -0.000003112 -0.000002605 40 1 -0.000004975 -0.000003481 -0.000000986 41 6 0.000153306 -0.000042328 0.000104082 42 1 -0.000006535 0.000001961 -0.000001867 43 1 -0.000005192 0.000006807 -0.000001738 44 6 0.000088977 -0.000083584 0.000060878 45 6 0.000092933 -0.000099755 0.000048712 46 1 -0.000002766 0.000002820 -0.000002200 47 6 0.000038227 -0.000115024 0.000023923 48 1 -0.000014971 -0.000010675 -0.000000521 49 1 0.000016361 -0.000000112 0.000007913 50 1 -0.000014791 0.000032307 0.000007617 51 6 0.000040757 -0.000126922 0.000004692 52 1 -0.000003591 0.000003427 -0.000001495 53 1 -0.000002284 0.000004096 -0.000000492 54 17 -0.000054695 -0.000269963 0.000015384 55 7 0.000394183 0.000050375 -0.000045285 56 1 0.000006566 -0.000001424 -0.000000261 57 1 -0.000006161 0.000000465 0.000011126 58 1 -0.000048088 0.000018587 -0.000001324 59 1 -0.000087578 -0.000085011 0.000010085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738088 RMS 0.000241383 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 = 0.18375 NET REACTION COORDINATE UP TO THIS POINT = 11.70377 # 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 2.365832 1.223184 -0.552619 2 6 0 1.778040 -0.310892 -0.372664 3 6 0 2.493091 -0.836906 0.774898 4 6 0 2.187593 -0.254138 2.080309 5 6 0 2.809721 1.192311 1.970631 6 6 0 2.200501 1.931735 0.797172 7 1 0 0.753599 -0.092932 -0.060609 8 1 0 1.112930 -0.141088 2.238563 9 1 0 2.641472 -0.799682 2.909620 10 1 0 2.593478 1.689488 2.919674 11 1 0 3.900748 1.118320 1.892394 12 1 0 1.131359 2.088237 0.986797 13 6 0 1.479268 1.923544 -1.584612 14 1 0 1.753990 2.982605 -1.586099 15 1 0 1.625870 1.543489 -2.596285 16 1 0 0.419223 1.852463 -1.330233 17 6 0 3.814086 1.221455 -1.034587 18 1 0 3.930338 0.648236 -1.958205 19 1 0 4.109569 2.250616 -1.248975 20 1 0 4.519292 0.828032 -0.299533 21 6 0 3.650722 -1.737857 0.664829 22 1 0 3.247637 -2.761096 0.734911 23 1 0 4.168841 -1.671703 -0.291668 24 1 0 4.343468 -1.618192 1.499804 25 6 0 1.761460 -1.160368 -1.644797 26 1 0 1.743644 -0.513934 -2.523681 27 1 0 2.667062 -1.765042 -1.735743 28 6 0 0.513274 -2.065945 -1.693330 29 1 0 -0.374839 -1.430683 -1.742598 30 1 0 0.544428 -2.619186 -2.638840 31 6 0 -0.430280 -2.890966 0.488936 32 1 0 -0.454868 -3.688411 1.231991 33 6 0 0.406063 -3.051569 -0.556498 34 6 0 1.242892 -4.294691 -0.690545 35 1 0 2.289346 -4.070513 -0.928029 36 1 0 1.218921 -4.905804 0.213462 37 1 0 0.876402 -4.911119 -1.518412 38 6 0 -1.399719 -1.770225 0.720278 39 1 0 -1.391372 -1.505008 1.784459 40 1 0 -1.111623 -0.867977 0.174086 41 6 0 -2.852089 -2.102304 0.304443 42 1 0 -2.858797 -2.374504 -0.755121 43 1 0 -3.201812 -2.978292 0.861948 44 6 0 -3.757894 -0.917191 0.548887 45 6 0 -3.970065 -0.041513 -0.446669 46 1 0 -3.516861 -0.245449 -1.415462 47 6 0 -4.312623 -0.799183 1.938164 48 1 0 -5.036750 -1.600215 2.123811 49 1 0 -3.521627 -0.916499 2.686407 50 1 0 -4.808172 0.151924 2.130707 51 6 0 -4.740498 1.225539 -0.375581 52 1 0 -5.387239 1.358627 -1.242394 53 1 0 -5.334679 1.327503 0.529294 54 17 0 -3.616602 2.661510 -0.403630 55 7 0 2.832016 5.216587 -0.211678 56 1 0 3.437885 5.637713 0.485041 57 1 0 3.168351 5.540209 -1.112704 58 1 0 1.914717 5.630800 -0.081982 59 1 0 2.639216 2.933110 0.694420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390230 0.1625091 0.1145970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2075.6756356109 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000076 -0.000005 0.000037 Rot= 1.000000 -0.000003 0.000015 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) = -1298.97161889 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 0.11623496D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96760452D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075650 0.000185363 -0.000024774 2 6 0.000384615 -0.000114058 -0.000110363 3 6 -0.000420600 -0.000083264 -0.000093400 4 6 -0.000360934 -0.000069051 0.000074590 5 6 0.001156817 -0.000623455 0.000055510 6 6 0.000141143 -0.000153232 0.000065757 7 1 -0.000520631 0.000244626 0.000067996 8 1 0.000026147 0.000018034 -0.000010346 9 1 -0.000100032 0.000261890 -0.000305421 10 1 0.000025123 0.000011856 0.000015776 11 1 -0.001509239 0.000367157 -0.000019045 12 1 0.000083770 -0.000036473 -0.000005315 13 6 0.000767764 0.000228901 0.000272680 14 1 0.000040999 -0.000019415 -0.000015482 15 1 0.000002565 -0.000041733 -0.000428264 16 1 -0.000421515 -0.000012398 0.000028111 17 6 -0.000370757 -0.000493229 -0.000228627 18 1 0.000030773 -0.000015858 0.000019615 19 1 0.000289358 0.000674947 -0.000191620 20 1 0.000333808 -0.000296770 0.000429919 21 6 -0.000669972 -0.000143113 0.000115869 22 1 0.000022829 0.000041687 0.000029681 23 1 0.000111383 0.000028601 -0.000152600 24 1 0.000039202 0.000020383 0.000057981 25 6 -0.000334647 0.000209768 -0.000139615 26 1 0.000021753 -0.000028467 0.000004476 27 1 0.000099194 -0.000048343 -0.000022937 28 6 -0.000150053 0.000091265 -0.000006885 29 1 0.000057716 -0.000018527 -0.000006447 30 1 -0.000001707 -0.000005965 -0.000011121 31 6 0.000263507 -0.000001422 0.000205594 32 1 -0.000025507 0.000140909 -0.000161420 33 6 0.000058692 0.000078646 0.000119152 34 6 0.000026919 0.000377265 0.000058066 35 1 0.000289412 0.000077353 -0.000055100 36 1 -0.000040513 -0.000131182 0.000239165 37 1 -0.000145923 -0.000164106 -0.000257449 38 6 0.000132022 0.000028700 0.000171962 39 1 -0.000003721 -0.000000306 -0.000005929 40 1 -0.000003521 0.000002978 -0.000006267 41 6 0.000159174 -0.000036845 0.000110349 42 1 -0.000003590 0.000000993 -0.000001833 43 1 -0.000003686 0.000002067 -0.000003065 44 6 0.000087740 -0.000084315 0.000067670 45 6 0.000091556 -0.000099326 0.000048375 46 1 -0.000002268 0.000004565 -0.000000216 47 6 0.000026976 -0.000105006 0.000035671 48 1 -0.000001925 0.000000025 -0.000001942 49 1 0.000007198 0.000000046 0.000001475 50 1 -0.000003058 0.000010166 0.000000144 51 6 0.000035679 -0.000131217 0.000004166 52 1 0.000004265 0.000006242 0.000001363 53 1 0.000002418 0.000004027 -0.000002069 54 17 -0.000060369 -0.000273541 0.000014350 55 7 0.000350599 0.000090166 -0.000039287 56 1 -0.000016908 -0.000011280 -0.000015240 57 1 -0.000000459 -0.000009574 0.000014038 58 1 0.000014030 -0.000000937 0.000003810 59 1 0.000062037 0.000043781 -0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509239 RMS 0.000231351 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 = 0.18335 NET REACTION COORDINATE UP TO THIS POINT = 11.88712 # 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 2.367963 1.224947 -0.553804 2 6 0 1.774785 -0.308781 -0.375429 3 6 0 2.484973 -0.837573 0.772995 4 6 0 2.179566 -0.253827 2.078101 5 6 0 2.805574 1.189578 1.971000 6 6 0 2.201551 1.931973 0.796637 7 1 0 0.748253 -0.082280 -0.067702 8 1 0 1.105463 -0.138012 2.235462 9 1 0 2.631293 -0.799624 2.906647 10 1 0 2.588364 1.687238 2.919642 11 1 0 3.892412 1.117955 1.892990 12 1 0 1.132314 2.092459 0.982888 13 6 0 1.486464 1.928241 -1.586867 14 1 0 1.766328 2.986726 -1.585487 15 1 0 1.634459 1.550482 -2.600320 16 1 0 0.424271 1.861272 -1.336212 17 6 0 3.817453 1.217967 -1.032470 18 1 0 3.934083 0.644723 -1.955962 19 1 0 4.121968 2.247561 -1.245112 20 1 0 4.518598 0.817492 -0.294031 21 6 0 3.641485 -1.740107 0.665266 22 1 0 3.238389 -2.762538 0.737645 23 1 0 4.162142 -1.675981 -0.290655 24 1 0 4.332903 -1.619399 1.501542 25 6 0 1.757527 -1.157242 -1.647837 26 1 0 1.736258 -0.510263 -2.526355 27 1 0 2.664893 -1.759633 -1.741310 28 6 0 0.511143 -2.065098 -1.693736 29 1 0 -0.377911 -1.431382 -1.742117 30 1 0 0.541616 -2.619205 -2.638787 31 6 0 -0.426252 -2.888695 0.491534 32 1 0 -0.448951 -3.685307 1.234675 33 6 0 0.407863 -3.049565 -0.555599 34 6 0 1.245408 -4.291992 -0.690671 35 1 0 2.291026 -4.066949 -0.935399 36 1 0 1.227012 -4.900783 0.216048 37 1 0 0.873840 -4.911576 -1.515307 38 6 0 -1.397186 -1.769353 0.723254 39 1 0 -1.389571 -1.504664 1.787548 40 1 0 -1.110218 -0.866439 0.177557 41 6 0 -2.848987 -2.103159 0.306641 42 1 0 -2.854758 -2.375644 -0.752855 43 1 0 -3.198061 -2.979395 0.864157 44 6 0 -3.756147 -0.918900 0.550247 45 6 0 -3.968368 -0.043600 -0.445628 46 1 0 -3.514253 -0.247319 -1.414045 47 6 0 -4.311982 -0.801220 1.939098 48 1 0 -5.035847 -1.602646 2.124134 49 1 0 -3.521483 -0.918215 2.687933 50 1 0 -4.808159 0.149638 2.131312 51 6 0 -4.739889 1.222836 -0.375371 52 1 0 -5.386344 1.355043 -1.242524 53 1 0 -5.334530 1.324644 0.529215 54 17 0 -3.617115 2.659649 -0.403531 55 7 0 2.837629 5.217835 -0.212499 56 1 0 3.442289 5.637864 0.485966 57 1 0 3.176220 5.542199 -1.112394 58 1 0 1.920305 5.632534 -0.084346 59 1 0 2.644894 2.931990 0.695791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390917 0.1625875 0.1146607 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2076.0564348901 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000088 0.000109 -0.000008 Rot= 1.000000 0.000000 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) = -1298.97167393 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 0.11534249D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97018901D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304996 -0.000196168 0.000073133 2 6 -0.001200827 0.000719460 -0.000193733 3 6 -0.000456990 0.000083229 -0.000056713 4 6 -0.000399992 0.000058333 -0.000402070 5 6 -0.001419491 0.000426465 -0.000114428 6 6 -0.000017058 0.000328407 -0.000043854 7 1 0.000989460 -0.000437966 -0.000126616 8 1 -0.000211065 0.000027616 0.000016009 9 1 0.000159198 -0.000320403 0.000387426 10 1 -0.000014278 0.000005591 -0.000013275 11 1 0.001281645 -0.000322445 0.000024926 12 1 0.000155481 -0.000021411 0.000000603 13 6 0.000337020 0.000771151 -0.000447747 14 1 -0.000224845 -0.000388194 -0.000046131 15 1 -0.000023502 0.000053182 0.000261476 16 1 0.000222505 0.000020786 -0.000033883 17 6 0.001005272 0.000154529 0.000621742 18 1 -0.000033909 0.000013735 -0.000042141 19 1 -0.000363613 -0.000861519 0.000228070 20 1 -0.000449772 0.000384005 -0.000585453 21 6 -0.000161144 -0.000021336 -0.000006361 22 1 -0.000102249 -0.000259662 -0.000027215 23 1 -0.000150512 -0.000000339 0.000186922 24 1 0.000004487 0.000041554 -0.000090106 25 6 -0.000032868 0.000179618 -0.000227461 26 1 0.000007402 -0.000026170 0.000065023 27 1 -0.000128627 0.000047352 0.000030990 28 6 -0.000090536 -0.000023906 -0.000024835 29 1 -0.000049776 0.000027415 0.000007472 30 1 0.000004538 -0.000007059 0.000011971 31 6 0.000149270 0.000240354 0.000034431 32 1 0.000018636 -0.000133491 0.000138426 33 6 0.000095197 0.000121532 -0.000028120 34 6 0.000284248 -0.000096308 -0.000098197 35 1 -0.000330113 -0.000106085 0.000093792 36 1 0.000013802 0.000129319 -0.000252845 37 1 0.000149432 0.000178246 0.000260425 38 6 0.000127705 0.000061337 0.000141411 39 1 -0.000001876 -0.000001644 -0.000004581 40 1 0.000004859 -0.000016296 0.000003858 41 6 0.000163562 -0.000044096 0.000117577 42 1 -0.000007283 0.000004377 -0.000003999 43 1 -0.000008499 0.000003605 -0.000004543 44 6 0.000093494 -0.000086140 0.000065276 45 6 0.000097003 -0.000100966 0.000049389 46 1 -0.000005396 0.000004569 -0.000000372 47 6 0.000026042 -0.000108977 0.000044230 48 1 0.000000800 0.000007070 -0.000000630 49 1 -0.000000587 0.000004681 -0.000003046 50 1 -0.000000681 0.000002853 -0.000001157 51 6 0.000041341 -0.000134439 0.000003581 52 1 -0.000002420 0.000007100 -0.000000572 53 1 -0.000000998 0.000006410 -0.000000220 54 17 -0.000059604 -0.000273291 0.000015515 55 7 0.000359134 0.000103418 -0.000012006 56 1 -0.000033869 -0.000024095 -0.000020155 57 1 -0.000007470 -0.000003626 -0.000005848 58 1 0.000035797 -0.000013911 -0.000002856 59 1 -0.000142471 -0.000187357 0.000037497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419491 RMS 0.000279908 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 = 0.18351 NET REACTION COORDINATE UP TO THIS POINT = 12.07063 # 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 2.370008 1.224778 -0.554336 2 6 0 1.771241 -0.303937 -0.378869 3 6 0 2.477911 -0.837138 0.771455 4 6 0 2.170460 -0.254124 2.076193 5 6 0 2.802165 1.188385 1.970804 6 6 0 2.203004 1.932772 0.795690 7 1 0 0.747945 -0.081623 -0.070490 8 1 0 1.095407 -0.133814 2.229655 9 1 0 2.617105 -0.803434 2.907031 10 1 0 2.584544 1.685908 2.919378 11 1 0 3.892128 1.108548 1.897200 12 1 0 1.134652 2.094486 0.980856 13 6 0 1.493911 1.933518 -1.590273 14 1 0 1.773080 2.990346 -1.587408 15 1 0 1.645116 1.556693 -2.603378 16 1 0 0.431012 1.866991 -1.343867 17 6 0 3.821124 1.213685 -1.029423 18 1 0 3.937974 0.639821 -1.952596 19 1 0 4.124829 2.240778 -1.242436 20 1 0 4.520186 0.815111 -0.291297 21 6 0 3.632791 -1.742551 0.665909 22 1 0 3.226356 -2.764733 0.739468 23 1 0 4.152471 -1.680986 -0.289758 24 1 0 4.324384 -1.621274 1.501375 25 6 0 1.753909 -1.153422 -1.650801 26 1 0 1.729819 -0.506799 -2.529263 27 1 0 2.661800 -1.754176 -1.745275 28 6 0 0.509079 -2.064125 -1.694235 29 1 0 -0.381578 -1.432325 -1.741786 30 1 0 0.539366 -2.619147 -2.638728 31 6 0 -0.422559 -2.886704 0.493922 32 1 0 -0.441871 -3.682637 1.238560 33 6 0 0.409415 -3.047708 -0.555102 34 6 0 1.247653 -4.289613 -0.690802 35 1 0 2.291981 -4.064542 -0.936486 36 1 0 1.230756 -4.898004 0.215290 37 1 0 0.876126 -4.909197 -1.514165 38 6 0 -1.394805 -1.768661 0.726145 39 1 0 -1.387843 -1.504623 1.790590 40 1 0 -1.108629 -0.865194 0.181062 41 6 0 -2.846055 -2.104082 0.308813 42 1 0 -2.850939 -2.376732 -0.750643 43 1 0 -3.194515 -2.980586 0.866278 44 6 0 -3.754496 -0.920652 0.551656 45 6 0 -3.966767 -0.045711 -0.444515 46 1 0 -3.511803 -0.249227 -1.412574 47 6 0 -4.311397 -0.803290 1.940104 48 1 0 -5.034923 -1.605133 2.124652 49 1 0 -3.521360 -0.919796 2.689519 50 1 0 -4.808271 0.147285 2.131944 51 6 0 -4.739335 1.220137 -0.375054 52 1 0 -5.385558 1.351474 -1.242518 53 1 0 -5.334433 1.321794 0.529251 54 17 0 -3.617629 2.657751 -0.403302 55 7 0 2.843102 5.218915 -0.213218 56 1 0 3.446597 5.638154 0.486627 57 1 0 3.183996 5.543138 -1.112293 58 1 0 1.925915 5.634377 -0.086972 59 1 0 2.647180 2.931445 0.696453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2391609 0.1626568 0.1147215 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2076.4396615268 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000053 -0.000038 0.000010 Rot= 1.000000 -0.000000 0.000016 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) = -1298.97173258 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 0.11389529D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97122347D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090526 0.000320658 -0.000349436 2 6 0.001185126 -0.000578107 -0.000139704 3 6 -0.000308093 -0.000133688 -0.000143083 4 6 -0.000701609 -0.000023101 0.000172419 5 6 0.000699246 -0.000572538 0.000185634 6 6 0.000279661 -0.000370424 -0.000122413 7 1 -0.001301265 0.000541707 0.000198184 8 1 0.000329023 -0.000056038 -0.000014577 9 1 -0.000130178 0.000272600 -0.000342665 10 1 0.000020720 0.000009993 0.000008211 11 1 -0.000886047 0.000238252 -0.000017281 12 1 -0.000421355 0.000092627 0.000014881 13 6 0.000254435 -0.000577683 -0.000145839 14 1 0.000282690 0.000619243 0.000147832 15 1 -0.000008210 -0.000038409 0.000120762 16 1 -0.000008778 -0.000032309 0.000002166 17 6 -0.000555064 -0.000460053 -0.000215556 18 1 -0.000008150 -0.000007842 0.000025429 19 1 0.000258644 0.000653074 -0.000147695 20 1 0.000322209 -0.000278148 0.000458852 21 6 -0.001073329 -0.000397040 0.000019793 22 1 0.000213578 0.000386915 0.000037720 23 1 0.000187036 0.000010134 -0.000257293 24 1 0.000134180 -0.000022309 0.000186665 25 6 -0.000358666 0.000177852 -0.000105222 26 1 0.000005539 0.000029329 -0.000053221 27 1 0.000107518 -0.000040060 -0.000013297 28 6 -0.000103299 0.000130378 -0.000033575 29 1 0.000046666 -0.000018075 -0.000003667 30 1 0.000010048 0.000017813 -0.000002887 31 6 0.000258390 0.000026335 0.000216701 32 1 -0.000024141 0.000078165 -0.000090986 33 6 0.000080004 0.000110995 0.000051662 34 6 -0.000017925 0.000332914 0.000079191 35 1 0.000287331 0.000087721 -0.000069200 36 1 -0.000033003 -0.000131846 0.000203189 37 1 -0.000116963 -0.000147932 -0.000212480 38 6 0.000133662 0.000035655 0.000176725 39 1 -0.000003972 -0.000001910 -0.000008271 40 1 -0.000016246 0.000015076 -0.000018346 41 6 0.000160375 -0.000034199 0.000109793 42 1 -0.000010246 0.000002161 -0.000005467 43 1 -0.000005585 0.000004806 -0.000004985 44 6 0.000090047 -0.000080920 0.000069095 45 6 0.000096548 -0.000100183 0.000051882 46 1 -0.000004955 0.000005969 -0.000003338 47 6 0.000032656 -0.000104399 0.000050791 48 1 0.000000602 0.000006186 -0.000001482 49 1 -0.000005639 0.000005733 -0.000006505 50 1 -0.000000480 -0.000000628 -0.000003115 51 6 0.000039377 -0.000130760 0.000005161 52 1 -0.000000016 0.000008681 0.000000422 53 1 0.000000189 0.000006813 -0.000001051 54 17 -0.000065740 -0.000280316 0.000015555 55 7 0.000361303 0.000065593 -0.000047194 56 1 -0.000000181 0.000000909 0.000020210 57 1 -0.000011044 -0.000009007 -0.000004210 58 1 0.000001920 0.000009269 -0.000000516 59 1 0.000210929 0.000324369 -0.000044366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301265 RMS 0.000264935 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 = 0.18163 NET REACTION COORDINATE UP TO THIS POINT = 12.25226 # 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 2.372861 1.226590 -0.555791 2 6 0 1.768377 -0.303326 -0.381003 3 6 0 2.469679 -0.838146 0.769862 4 6 0 2.161200 -0.253787 2.074198 5 6 0 2.797878 1.185454 1.971560 6 6 0 2.204937 1.933588 0.794604 7 1 0 0.740850 -0.068262 -0.078578 8 1 0 1.086931 -0.131228 2.225624 9 1 0 2.604406 -0.804334 2.904981 10 1 0 2.579465 1.684181 2.919379 11 1 0 3.885552 1.104856 1.899435 12 1 0 1.135097 2.102862 0.975425 13 6 0 1.501076 1.937143 -1.592303 14 1 0 1.786403 2.994889 -1.584090 15 1 0 1.654618 1.561859 -2.605309 16 1 0 0.437459 1.873679 -1.348915 17 6 0 3.823893 1.211069 -1.027894 18 1 0 3.941104 0.636755 -1.950677 19 1 0 4.133548 2.238264 -1.239591 20 1 0 4.519681 0.808327 -0.286791 21 6 0 3.623561 -1.744440 0.666049 22 1 0 3.218851 -2.765368 0.743417 23 1 0 4.145147 -1.685599 -0.289524 24 1 0 4.314719 -1.621774 1.502571 25 6 0 1.750167 -1.150631 -1.653671 26 1 0 1.722493 -0.502813 -2.531486 27 1 0 2.659614 -1.749185 -1.751045 28 6 0 0.507066 -2.063138 -1.694854 29 1 0 -0.384553 -1.432808 -1.741231 30 1 0 0.536767 -2.618523 -2.639082 31 6 0 -0.418432 -2.884439 0.496464 32 1 0 -0.434693 -3.679299 1.242166 33 6 0 0.411020 -3.045732 -0.554636 34 6 0 1.250319 -4.286792 -0.690926 35 1 0 2.294043 -4.060265 -0.940542 36 1 0 1.236941 -4.894422 0.216261 37 1 0 0.876822 -4.908109 -1.512662 38 6 0 -1.392311 -1.767825 0.729014 39 1 0 -1.386000 -1.504270 1.793552 40 1 0 -1.107443 -0.863653 0.184338 41 6 0 -2.843032 -2.104899 0.310951 42 1 0 -2.847051 -2.377802 -0.748438 43 1 0 -3.190829 -2.981642 0.868439 44 6 0 -3.752757 -0.922280 0.553034 45 6 0 -3.965113 -0.047687 -0.443426 46 1 0 -3.509338 -0.251012 -1.411141 47 6 0 -4.310709 -0.805285 1.941087 48 1 0 -5.033632 -1.607798 2.125183 49 1 0 -3.521113 -0.921032 2.691089 50 1 0 -4.808625 0.144837 2.132512 51 6 0 -4.738756 1.217549 -0.374732 52 1 0 -5.384775 1.347983 -1.242479 53 1 0 -5.334268 1.319003 0.529322 54 17 0 -3.618161 2.656002 -0.403118 55 7 0 2.848387 5.220164 -0.214064 56 1 0 3.450819 5.637780 0.487809 57 1 0 3.192345 5.544480 -1.111985 58 1 0 1.931594 5.637241 -0.090023 59 1 0 2.656499 2.930875 0.697064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2392270 0.1627338 0.1147847 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2076.8061779586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000110 0.000149 0.000003 Rot= 1.000000 -0.000001 0.000018 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) = -1298.97178605 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 0.11320992D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97511871D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081264 -0.000295650 0.000236962 2 6 -0.002006283 0.001248457 -0.000229834 3 6 -0.000621593 0.000120101 0.000024237 4 6 -0.000310080 -0.000080435 -0.000209089 5 6 -0.001011117 0.000276466 -0.000180356 6 6 -0.000211867 0.000643082 0.000105975 7 1 0.001751419 -0.000742605 -0.000239096 8 1 -0.000161738 0.000043279 0.000027222 9 1 0.000075866 -0.000068303 0.000096743 10 1 0.000008288 -0.000016606 -0.000008382 11 1 0.000597316 -0.000138274 0.000003056 12 1 0.000787765 -0.000193534 -0.000022259 13 6 0.000775806 0.001182878 -0.000059488 14 1 -0.000416881 -0.000815043 -0.000175073 15 1 0.000008810 0.000027325 -0.000073543 16 1 -0.000077080 0.000056585 0.000019362 17 6 0.000708404 -0.000179244 0.000351254 18 1 -0.000000761 0.000026518 -0.000024633 19 1 -0.000090967 -0.000267216 0.000039268 20 1 -0.000160141 0.000137039 -0.000246699 21 6 0.000036467 0.000043606 0.000174657 22 1 -0.000189938 -0.000436876 -0.000015529 23 1 -0.000104490 0.000038365 0.000158071 24 1 -0.000037862 0.000063520 -0.000178279 25 6 -0.000046295 0.000226188 -0.000245736 26 1 0.000015852 -0.000052873 0.000105003 27 1 -0.000087897 0.000025681 0.000016714 28 6 -0.000183806 -0.000042733 -0.000020482 29 1 -0.000015191 0.000024952 -0.000005876 30 1 -0.000008133 -0.000031963 -0.000016382 31 6 0.000215492 0.000121420 0.000123787 32 1 -0.000023889 0.000024456 -0.000052386 33 6 0.000066633 0.000049323 0.000092090 34 6 0.000249903 0.000151483 -0.000039158 35 1 -0.000088605 -0.000047538 0.000037322 36 1 -0.000013524 0.000043185 -0.000030108 37 1 -0.000011793 0.000000947 -0.000002540 38 6 0.000133774 0.000056691 0.000155855 39 1 -0.000008486 0.000002517 -0.000006918 40 1 0.000012291 -0.000026686 0.000004613 41 6 0.000173214 -0.000049047 0.000131461 42 1 -0.000011889 0.000003326 -0.000010117 43 1 -0.000015938 0.000004717 -0.000008391 44 6 0.000094815 -0.000088835 0.000072459 45 6 0.000098660 -0.000103986 0.000058571 46 1 -0.000005311 0.000006996 -0.000007676 47 6 0.000023078 -0.000111245 0.000057086 48 1 0.000005699 0.000014677 -0.000003286 49 1 -0.000006105 0.000009185 -0.000011510 50 1 0.000003257 -0.000004371 -0.000005651 51 6 0.000042702 -0.000141315 0.000007375 52 1 -0.000001741 0.000014874 -0.000002516 53 1 0.000000559 0.000012681 -0.000000200 54 17 -0.000069340 -0.000282138 0.000015119 55 7 0.000415800 0.000109637 -0.000042017 56 1 -0.000057118 -0.000029848 -0.000037768 57 1 -0.000020784 -0.000008069 0.000027097 58 1 0.000028209 -0.000014747 0.000005536 59 1 -0.000334700 -0.000540974 0.000064081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006283 RMS 0.000318956 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 = 0.18226 NET REACTION COORDINATE UP TO THIS POINT = 12.43452 # 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 2.374193 1.226485 -0.556349 2 6 0 1.764825 -0.297079 -0.385124 3 6 0 2.463051 -0.837499 0.768017 4 6 0 2.153488 -0.253988 2.072039 5 6 0 2.793834 1.184541 1.971041 6 6 0 2.205503 1.934047 0.793826 7 1 0 0.742474 -0.069903 -0.080517 8 1 0 1.079108 -0.127967 2.221713 9 1 0 2.593999 -0.805249 2.903206 10 1 0 2.574472 1.682207 2.919121 11 1 0 3.882838 1.099084 1.902591 12 1 0 1.137895 2.101866 0.974032 13 6 0 1.507933 1.942236 -1.595003 14 1 0 1.793258 2.997268 -1.588732 15 1 0 1.663129 1.565985 -2.607328 16 1 0 0.443200 1.882084 -1.354553 17 6 0 3.827737 1.206317 -1.024595 18 1 0 3.944393 0.633858 -1.948666 19 1 0 4.143220 2.232738 -1.233135 20 1 0 4.520139 0.798251 -0.282962 21 6 0 3.615349 -1.747413 0.667351 22 1 0 3.206933 -2.767952 0.747863 23 1 0 4.136581 -1.692253 -0.288134 24 1 0 4.306493 -1.622909 1.502842 25 6 0 1.746444 -1.146345 -1.656983 26 1 0 1.715333 -0.498969 -2.534814 27 1 0 2.656914 -1.742786 -1.755716 28 6 0 0.504920 -2.062312 -1.695277 29 1 0 -0.388261 -1.433922 -1.741081 30 1 0 0.534244 -2.618940 -2.638888 31 6 0 -0.414853 -2.882557 0.498788 32 1 0 -0.429157 -3.676809 1.244724 33 6 0 0.412758 -3.043978 -0.553802 34 6 0 1.252653 -4.284470 -0.691169 35 1 0 2.295214 -4.057820 -0.946056 36 1 0 1.243473 -4.889896 0.217806 37 1 0 0.875260 -4.908013 -1.510033 38 6 0 -1.389996 -1.767168 0.731780 39 1 0 -1.384373 -1.504206 1.796473 40 1 0 -1.105783 -0.862493 0.187748 41 6 0 -2.840197 -2.105833 0.313068 42 1 0 -2.843390 -2.378957 -0.746274 43 1 0 -3.187395 -2.982811 0.870550 44 6 0 -3.751198 -0.924016 0.554398 45 6 0 -3.963577 -0.049752 -0.442339 46 1 0 -3.506903 -0.252844 -1.409696 47 6 0 -4.310195 -0.807345 1.942055 48 1 0 -5.032110 -1.610824 2.125936 49 1 0 -3.520880 -0.921732 2.692602 50 1 0 -4.809573 0.142159 2.132859 51 6 0 -4.738209 1.214933 -0.374426 52 1 0 -5.384001 1.344534 -1.242473 53 1 0 -5.334130 1.316287 0.529370 54 17 0 -3.618640 2.654140 -0.402949 55 7 0 2.854136 5.221085 -0.214810 56 1 0 3.455170 5.637005 0.489219 57 1 0 3.201510 5.545542 -1.111390 58 1 0 1.937820 5.639874 -0.093261 59 1 0 2.656012 2.929742 0.697999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393036 0.1627988 0.1148430 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2077.1831748098 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000075 -0.000075 0.000036 Rot= 1.000000 -0.000001 0.000017 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) = -1298.97184206 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 0.11180598D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97452010D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280374 0.000418608 -0.000192681 2 6 0.001884799 -0.001097624 -0.000044244 3 6 -0.000230038 -0.000150984 -0.000310389 4 6 -0.000672297 0.000241858 -0.000393998 5 6 0.000328612 -0.000357319 0.000160327 6 6 0.000432149 -0.000573489 -0.000148661 7 1 -0.001898798 0.000774288 0.000311150 8 1 -0.000032292 -0.000015954 -0.000000373 9 1 0.000148915 -0.000232207 0.000292317 10 1 0.000000345 0.000048143 0.000008356 11 1 -0.000318477 0.000117655 -0.000014909 12 1 -0.000829570 0.000197735 0.000042228 13 6 0.000167944 -0.000416488 -0.000137875 14 1 0.000332276 0.000714370 0.000141205 15 1 -0.000074695 -0.000066254 -0.000142863 16 1 0.000044292 -0.000106137 -0.000017580 17 6 0.000361987 0.000015916 0.000348494 18 1 0.000022062 0.000024590 0.000012144 19 1 -0.000252979 -0.000464512 0.000119444 20 1 -0.000276547 0.000179956 -0.000292495 21 6 -0.001046632 -0.000211406 -0.000160172 22 1 0.000172132 0.000302236 -0.000009559 23 1 0.000044115 -0.000023854 -0.000073395 24 1 0.000152743 0.000007624 0.000186917 25 6 -0.000385019 0.000174765 -0.000173105 26 1 0.000011206 -0.000045657 -0.000011757 27 1 0.000034748 -0.000001982 0.000008873 28 6 -0.000023637 0.000165195 -0.000021876 29 1 0.000054668 -0.000026910 0.000015104 30 1 0.000032275 0.000033912 0.000033560 31 6 0.000193809 0.000219545 0.000077844 32 1 -0.000005331 -0.000120465 0.000112834 33 6 0.000130933 0.000221557 -0.000086437 34 6 0.000166157 -0.000025646 -0.000063933 35 1 -0.000202574 -0.000058197 0.000042214 36 1 0.000009414 0.000054304 -0.000174982 37 1 0.000129906 0.000142292 0.000220842 38 6 0.000151915 0.000040619 0.000179841 39 1 -0.000003991 -0.000008528 -0.000016064 40 1 -0.000019884 0.000017312 -0.000027847 41 6 0.000172059 -0.000029250 0.000114199 42 1 -0.000015860 0.000006142 -0.000006895 43 1 -0.000010105 0.000006344 -0.000007453 44 6 0.000095741 -0.000082754 0.000074182 45 6 0.000106373 -0.000104901 0.000052575 46 1 -0.000011212 0.000009826 -0.000001741 47 6 0.000028340 -0.000109490 0.000065191 48 1 0.000008813 0.000021383 -0.000000448 49 1 -0.000019596 0.000010143 -0.000017973 50 1 0.000010843 -0.000018994 -0.000009229 51 6 0.000041950 -0.000134930 0.000006396 52 1 -0.000001241 0.000013729 -0.000000005 53 1 -0.000000846 0.000010790 -0.000002198 54 17 -0.000073026 -0.000290336 0.000015947 55 7 0.000432526 0.000118263 -0.000059202 56 1 -0.000039564 -0.000015625 -0.000017344 57 1 -0.000030172 -0.000028754 0.000039368 58 1 0.000002733 -0.000007697 0.000005730 59 1 0.000287231 0.000517241 -0.000049595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898798 RMS 0.000305132 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 = 0.18033 NET REACTION COORDINATE UP TO THIS POINT = 12.61485 # 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 2.377340 1.227801 -0.557189 2 6 0 1.762153 -0.298131 -0.386391 3 6 0 2.455396 -0.838258 0.766462 4 6 0 2.144301 -0.253147 2.069978 5 6 0 2.790389 1.182355 1.972030 6 6 0 2.207260 1.934558 0.793087 7 1 0 0.734449 -0.056416 -0.088141 8 1 0 1.069212 -0.123363 2.215173 9 1 0 2.578470 -0.809648 2.903781 10 1 0 2.569767 1.681664 2.919039 11 1 0 3.878489 1.094452 1.905646 12 1 0 1.137750 2.109204 0.969287 13 6 0 1.515878 1.946204 -1.598054 14 1 0 1.806200 3.002202 -1.585417 15 1 0 1.674678 1.573947 -2.612104 16 1 0 0.449852 1.887546 -1.362925 17 6 0 3.830704 1.203302 -1.022418 18 1 0 3.948492 0.630033 -1.945754 19 1 0 4.145067 2.227442 -1.231180 20 1 0 4.520743 0.796854 -0.280486 21 6 0 3.606510 -1.748569 0.667040 22 1 0 3.198084 -2.768032 0.752819 23 1 0 4.126683 -1.698435 -0.289006 24 1 0 4.298684 -1.621655 1.501848 25 6 0 1.742763 -1.144012 -1.659504 26 1 0 1.708145 -0.495298 -2.536354 27 1 0 2.654440 -1.738357 -1.761491 28 6 0 0.503137 -2.061205 -1.695926 29 1 0 -0.390846 -1.434180 -1.740489 30 1 0 0.532051 -2.618135 -2.639215 31 6 0 -0.411083 -2.880306 0.500795 32 1 0 -0.421678 -3.673747 1.248391 33 6 0 0.414210 -3.041823 -0.553763 34 6 0 1.254932 -4.281681 -0.691518 35 1 0 2.296185 -4.054570 -0.948699 36 1 0 1.248354 -4.886442 0.217357 37 1 0 0.877042 -4.905835 -1.508582 38 6 0 -1.387608 -1.766338 0.734442 39 1 0 -1.382406 -1.504068 1.799264 40 1 0 -1.104658 -0.860934 0.190858 41 6 0 -2.837296 -2.106573 0.315166 42 1 0 -2.839708 -2.379921 -0.744105 43 1 0 -3.183721 -2.983831 0.872683 44 6 0 -3.749576 -0.925622 0.555847 45 6 0 -3.962091 -0.051691 -0.441151 46 1 0 -3.504641 -0.254594 -1.408170 47 6 0 -4.309496 -0.809387 1.943141 48 1 0 -5.029786 -1.614324 2.127090 49 1 0 -3.520340 -0.921718 2.694170 50 1 0 -4.811016 0.139130 2.133190 51 6 0 -4.737812 1.212363 -0.373990 52 1 0 -5.383394 1.341041 -1.242325 53 1 0 -5.334139 1.313512 0.529558 54 17 0 -3.619382 2.652440 -0.402676 55 7 0 2.859149 5.222439 -0.215742 56 1 0 3.457818 5.636893 0.491116 57 1 0 3.211187 5.546612 -1.110614 58 1 0 1.943049 5.642634 -0.097985 59 1 0 2.663646 2.929365 0.698810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2393680 0.1628614 0.1149004 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2077.5355004434 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000052 0.000156 -0.000037 Rot= 1.000000 -0.000001 0.000017 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) = -1298.97189116 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 0.11076769D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97970405D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032631 -0.000333739 -0.000033687 2 6 -0.002451285 0.001659948 -0.000461024 3 6 -0.000586036 0.000035597 0.000227593 4 6 -0.000523864 -0.000514519 0.000593266 5 6 -0.000655134 -0.000095858 0.000040379 6 6 -0.000217588 0.000492347 -0.000025394 7 1 0.002018144 -0.000837219 -0.000305287 8 1 0.000343877 -0.000065730 0.000019612 9 1 -0.000230663 0.000620071 -0.000738676 10 1 0.000065612 -0.000017692 -0.000007285 11 1 0.000195568 -0.000007771 -0.000005256 12 1 0.000627901 -0.000177722 -0.000016582 13 6 0.000728855 0.000719714 -0.000332646 14 1 -0.000328666 -0.000599702 -0.000021291 15 1 -0.000018965 0.000006453 0.000381704 16 1 0.000107737 0.000023449 0.000053845 17 6 -0.000443179 -0.000730958 -0.000185641 18 1 -0.000043806 -0.000014542 -0.000016825 19 1 0.000450373 0.001008717 -0.000268947 20 1 0.000428356 -0.000324198 0.000571539 21 6 -0.000481453 -0.000451456 0.000333037 22 1 0.000064764 -0.000034969 0.000021419 23 1 0.000122325 0.000095178 -0.000153065 24 1 0.000066891 0.000027617 -0.000039538 25 6 0.000002330 0.000231785 -0.000253354 26 1 0.000036178 -0.000002928 0.000100225 27 1 -0.000060549 -0.000002806 0.000023630 28 6 -0.000232143 -0.000080068 -0.000062685 29 1 -0.000045199 0.000040096 -0.000014444 30 1 -0.000013309 -0.000024370 -0.000039697 31 6 0.000285704 0.000014612 0.000224282 32 1 -0.000049333 0.000110985 -0.000144244 33 6 0.000031273 0.000002269 0.000144846 34 6 0.000105213 0.000298472 0.000062611 35 1 0.000175346 0.000055465 -0.000031297 36 1 -0.000030696 -0.000078263 0.000117196 37 1 -0.000109162 -0.000149386 -0.000173695 38 6 0.000127110 0.000065691 0.000163800 39 1 -0.000011429 0.000007318 -0.000011187 40 1 0.000000558 -0.000024512 -0.000000255 41 6 0.000178455 -0.000049933 0.000139251 42 1 -0.000020339 0.000005685 -0.000017138 43 1 -0.000022976 0.000009794 -0.000014012 44 6 0.000095044 -0.000091993 0.000073622 45 6 0.000101735 -0.000104661 0.000063668 46 1 -0.000010254 0.000010967 -0.000011780 47 6 0.000017723 -0.000116241 0.000074464 48 1 0.000011523 0.000030167 -0.000005021 49 1 -0.000016801 0.000012512 -0.000020461 50 1 0.000011603 -0.000015577 -0.000007486 51 6 0.000046197 -0.000147399 0.000004319 52 1 -0.000003911 0.000022149 -0.000001870 53 1 -0.000000435 0.000017650 -0.000000614 54 17 -0.000076245 -0.000291173 0.000016055 55 7 0.000495499 0.000061131 -0.000100243 56 1 -0.000031694 -0.000007350 0.000006825 57 1 -0.000054081 -0.000014228 0.000046858 58 1 -0.000034978 0.000010313 0.000001409 59 1 -0.000170350 -0.000289191 0.000015169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451285 RMS 0.000367533 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 = 0.18071 NET REACTION COORDINATE UP TO THIS POINT = 12.79556 # 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 2.378862 1.228209 -0.558471 2 6 0 1.758601 -0.291158 -0.390903 3 6 0 2.448293 -0.838294 0.764951 4 6 0 2.136329 -0.254434 2.068429 5 6 0 2.785526 1.180221 1.971673 6 6 0 2.208214 1.935638 0.791762 7 1 0 0.735702 -0.055991 -0.091290 8 1 0 1.062562 -0.123130 2.213952 9 1 0 2.570975 -0.807255 2.899745 10 1 0 2.564921 1.679101 2.918885 11 1 0 3.873826 1.089037 1.908115 12 1 0 1.139817 2.112541 0.965861 13 6 0 1.522334 1.950435 -1.600234 14 1 0 1.812362 3.005038 -1.585723 15 1 0 1.683212 1.577736 -2.612911 16 1 0 0.456630 1.892274 -1.367014 17 6 0 3.834004 1.199692 -1.019907 18 1 0 3.952175 0.626959 -1.943550 19 1 0 4.158327 2.224659 -1.226217 20 1 0 4.519755 0.786014 -0.274391 21 6 0 3.598234 -1.751378 0.668352 22 1 0 3.190457 -2.770016 0.758837 23 1 0 4.119096 -1.703918 -0.288013 24 1 0 4.290401 -1.621318 1.502748 25 6 0 1.739225 -1.139859 -1.662777 26 1 0 1.701696 -0.491787 -2.539665 27 1 0 2.651691 -1.732280 -1.765466 28 6 0 0.500928 -2.060516 -1.696484 29 1 0 -0.394690 -1.435371 -1.740281 30 1 0 0.529494 -2.618218 -2.639397 31 6 0 -0.407426 -2.878529 0.503345 32 1 0 -0.415869 -3.671085 1.251489 33 6 0 0.415689 -3.040412 -0.553022 34 6 0 1.257546 -4.279415 -0.691481 35 1 0 2.298039 -4.050751 -0.951325 36 1 0 1.253769 -4.883725 0.217825 37 1 0 0.878571 -4.904917 -1.507242 38 6 0 -1.385344 -1.765701 0.737125 39 1 0 -1.380808 -1.503691 1.802005 40 1 0 -1.103242 -0.859879 0.193918 41 6 0 -2.834561 -2.107466 0.317231 42 1 0 -2.836243 -2.380935 -0.742026 43 1 0 -3.180507 -2.984933 0.874679 44 6 0 -3.748040 -0.927252 0.557207 45 6 0 -3.960600 -0.053631 -0.440056 46 1 0 -3.502435 -0.256330 -1.406785 47 6 0 -4.308875 -0.811289 1.944158 48 1 0 -5.027376 -1.617736 2.128388 49 1 0 -3.519778 -0.921199 2.695636 50 1 0 -4.812662 0.136204 2.133300 51 6 0 -4.737208 1.209933 -0.373646 52 1 0 -5.382627 1.337863 -1.242218 53 1 0 -5.333900 1.311053 0.529673 54 17 0 -3.619681 2.650659 -0.402528 55 7 0 2.864911 5.223195 -0.216466 56 1 0 3.459822 5.637264 0.493786 57 1 0 3.221671 5.547729 -1.109373 58 1 0 1.948303 5.643683 -0.103434 59 1 0 2.668019 2.928732 0.699374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2394370 0.1629289 0.1149591 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2077.8749544713 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000153 -0.000026 0.000071 Rot= 1.000000 0.000000 0.000019 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) = -1298.97195401 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 0.11157318D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97850904D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214454 0.000283391 -0.000091971 2 6 0.001548286 -0.001019297 0.000229409 3 6 -0.000569661 0.000111153 -0.000527447 4 6 -0.000577769 0.000745163 -0.001167582 5 6 -0.000250444 0.000087775 -0.000157855 6 6 0.000272612 0.000024636 0.000053313 7 1 -0.001379488 0.000556650 0.000258412 8 1 -0.000364746 0.000046868 0.000044225 9 1 0.000454118 -0.000824751 0.001033987 10 1 -0.000038182 -0.000010868 -0.000000136 11 1 0.000021654 -0.000000654 -0.000023492 12 1 -0.000039745 0.000023074 0.000023944 13 6 0.000705530 0.000186419 -0.000062990 14 1 0.000051415 0.000199536 -0.000063784 15 1 -0.000017570 -0.000021023 -0.000187731 16 1 -0.000442969 -0.000001447 0.000033401 17 6 0.001005102 0.000163444 0.000627689 18 1 -0.000025566 0.000013146 -0.000028668 19 1 -0.000491253 -0.000931643 0.000242143 20 1 -0.000399366 0.000358827 -0.000577174 21 6 -0.000396821 0.000230288 -0.000152417 22 1 -0.000132233 -0.000288978 -0.000012600 23 1 -0.000058348 -0.000010698 0.000151443 24 1 0.000090756 0.000036640 -0.000008147 25 6 -0.000510052 0.000236787 -0.000076845 26 1 0.000011096 0.000004490 -0.000110236 27 1 0.000133509 -0.000065061 0.000003746 28 6 -0.000083998 0.000188068 0.000019111 29 1 0.000088682 -0.000037708 0.000003780 30 1 0.000026438 -0.000000351 0.000021122 31 6 0.000214821 0.000177693 0.000104767 32 1 -0.000029338 -0.000025943 -0.000008688 33 6 0.000139319 0.000169828 0.000000917 34 6 0.000189478 0.000281179 -0.000007121 35 1 0.000028911 -0.000016247 -0.000001564 36 1 -0.000024617 -0.000022509 0.000089925 37 1 -0.000069778 -0.000060613 -0.000103908 38 6 0.000159951 0.000042030 0.000176123 39 1 -0.000012330 -0.000008063 -0.000010700 40 1 -0.000003520 0.000001908 -0.000022651 41 6 0.000176804 -0.000032505 0.000121434 42 1 -0.000015888 0.000004158 -0.000008053 43 1 -0.000014464 0.000003610 -0.000007946 44 6 0.000095307 -0.000083460 0.000077552 45 6 0.000099096 -0.000108282 0.000061129 46 1 -0.000006604 0.000008688 -0.000008636 47 6 0.000037635 -0.000110345 0.000075472 48 1 0.000005047 0.000025279 -0.000004586 49 1 -0.000023481 0.000009249 -0.000021976 50 1 0.000013267 -0.000016657 -0.000011316 51 6 0.000037936 -0.000135718 0.000013949 52 1 0.000000322 0.000016688 -0.000003218 53 1 0.000002712 0.000014115 -0.000003486 54 17 -0.000079486 -0.000299981 0.000016698 55 7 0.000452476 0.000113983 -0.000111091 56 1 -0.000018819 -0.000002850 -0.000007124 57 1 -0.000042829 -0.000034564 0.000076225 58 1 -0.000013087 -0.000012277 0.000005094 59 1 -0.000144280 -0.000182275 0.000026128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548286 RMS 0.000307455 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 = 0.17806 NET REACTION COORDINATE UP TO THIS POINT = 12.97363 # 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 2.381573 1.229115 -0.558762 2 6 0 1.755948 -0.291883 -0.392365 3 6 0 2.441229 -0.838154 0.762619 4 6 0 2.128064 -0.252457 2.065443 5 6 0 2.782160 1.179588 1.972197 6 6 0 2.209400 1.935633 0.791392 7 1 0 0.729770 -0.046222 -0.097087 8 1 0 1.053046 -0.117417 2.206524 9 1 0 2.555135 -0.813776 2.901252 10 1 0 2.559092 1.678505 2.918743 11 1 0 3.870640 1.084982 1.911848 12 1 0 1.141372 2.114207 0.963372 13 6 0 1.530161 1.954441 -1.602845 14 1 0 1.825376 3.007973 -1.589127 15 1 0 1.692737 1.581125 -2.615140 16 1 0 0.461390 1.902944 -1.374028 17 6 0 3.837662 1.195434 -1.016572 18 1 0 3.955186 0.623563 -1.940916 19 1 0 4.161751 2.218004 -1.220799 20 1 0 4.520756 0.780907 -0.271944 21 6 0 3.590045 -1.753207 0.668432 22 1 0 3.179097 -2.771409 0.765114 23 1 0 4.109242 -1.712003 -0.288514 24 1 0 4.283901 -1.619839 1.500708 25 6 0 1.735219 -1.137011 -1.665678 26 1 0 1.693437 -0.487493 -2.541910 27 1 0 2.649520 -1.726973 -1.772213 28 6 0 0.498967 -2.059374 -1.697086 29 1 0 -0.397549 -1.435831 -1.740138 30 1 0 0.527091 -2.618115 -2.639409 31 6 0 -0.403800 -2.876229 0.505130 32 1 0 -0.410054 -3.668223 1.253593 33 6 0 0.417441 -3.038079 -0.552684 34 6 0 1.259948 -4.276432 -0.692121 35 1 0 2.299064 -4.047590 -0.960230 36 1 0 1.262584 -4.877160 0.220602 37 1 0 0.874698 -4.905947 -1.503494 38 6 0 -1.383016 -1.764804 0.739604 39 1 0 -1.379011 -1.503520 1.804655 40 1 0 -1.101920 -0.858338 0.196923 41 6 0 -2.831723 -2.108204 0.319218 42 1 0 -2.832693 -2.381896 -0.739972 43 1 0 -3.176862 -2.985979 0.876697 44 6 0 -3.746535 -0.928907 0.558610 45 6 0 -3.959285 -0.055612 -0.438893 46 1 0 -3.500318 -0.258087 -1.405302 47 6 0 -4.308229 -0.813339 1.945221 48 1 0 -5.024567 -1.621595 2.129852 49 1 0 -3.519187 -0.920380 2.697146 50 1 0 -4.814734 0.132880 2.133290 51 6 0 -4.736941 1.207344 -0.373189 52 1 0 -5.382112 1.334440 -1.242061 53 1 0 -5.333984 1.308326 0.529895 54 17 0 -3.620535 2.648900 -0.402198 55 7 0 2.870261 5.224385 -0.217317 56 1 0 3.459356 5.638338 0.497907 57 1 0 3.234306 5.549269 -1.107229 58 1 0 1.952576 5.644261 -0.111500 59 1 0 2.669300 2.927377 0.700161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2395288 0.1629835 0.1150144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2078.2579374241 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= -0.000014 0.000054 -0.000030 Rot= 1.000000 -0.000001 0.000017 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) = -1298.97200347 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 0.11061045D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98300092D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182301 -0.000150629 0.000093428 2 6 -0.001699245 0.001292296 -0.000657268 3 6 -0.000187936 -0.000319141 0.000373373 4 6 -0.000390521 -0.001010325 0.001193004 5 6 -0.000014394 -0.000480850 0.000307688 6 6 -0.000011458 -0.000316981 -0.000170726 7 1 0.001182025 -0.000480015 -0.000191319 8 1 0.000328914 -0.000039318 -0.000022750 9 1 -0.000425485 0.001096812 -0.001322563 10 1 0.000090335 0.000078981 0.000010390 11 1 -0.000165223 0.000102923 0.000008938 12 1 -0.000337375 0.000028443 0.000021368 13 6 -0.000103925 0.000237109 -0.000098015 14 1 0.000033092 0.000010322 0.000104285 15 1 -0.000066671 -0.000081011 -0.000117983 16 1 0.000729692 -0.000122326 -0.000013246 17 6 -0.000414257 -0.000625868 -0.000078941 18 1 0.000014130 0.000041942 0.000030187 19 1 0.000287194 0.000687235 -0.000201591 20 1 0.000222016 -0.000177525 0.000330565 21 6 -0.000996581 -0.000598013 0.000106133 22 1 0.000312432 0.000450523 -0.000024368 23 1 0.000071512 0.000030313 -0.000124953 24 1 0.000103743 0.000005464 0.000117828 25 6 0.000060028 0.000199234 -0.000412933 26 1 0.000057646 -0.000104031 0.000227078 27 1 -0.000196081 0.000052446 0.000041763 28 6 -0.000145881 -0.000089600 -0.000072930 29 1 -0.000032206 0.000031879 0.000012969 30 1 0.000009897 0.000018771 0.000008157 31 6 0.000205214 0.000204783 0.000066364 32 1 -0.000003799 -0.000116182 0.000111276 33 6 0.000060744 0.000131510 -0.000019472 34 6 0.000264562 -0.000296827 -0.000135217 35 1 -0.000459791 -0.000146299 0.000107063 36 1 0.000015016 0.000189605 -0.000442239 37 1 0.000297089 0.000336172 0.000490537 38 6 0.000131324 0.000060328 0.000162529 39 1 -0.000003739 -0.000002316 -0.000021841 40 1 -0.000012342 -0.000005523 -0.000011771 41 6 0.000179406 -0.000037292 0.000134209 42 1 -0.000020891 0.000007084 -0.000016867 43 1 -0.000017478 0.000012948 -0.000013341 44 6 0.000095528 -0.000092231 0.000075913 45 6 0.000102267 -0.000106824 0.000059133 46 1 -0.000014492 0.000012808 -0.000006813 47 6 0.000033130 -0.000114588 0.000066619 48 1 -0.000000801 0.000020585 -0.000006793 49 1 -0.000009862 0.000006116 -0.000015739 50 1 0.000006470 0.000000487 -0.000002780 51 6 0.000046171 -0.000145856 0.000003615 52 1 -0.000007741 0.000019864 -0.000002202 53 1 -0.000006311 0.000013989 0.000000188 54 17 -0.000071090 -0.000292334 0.000016167 55 7 0.000559063 0.000084024 -0.000134171 56 1 -0.000062016 -0.000025243 -0.000035487 57 1 -0.000090841 -0.000041744 0.000131741 58 1 -0.000034899 0.000029820 -0.000000803 59 1 0.000322391 0.000524077 -0.000037388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699245 RMS 0.000334583 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 = 0.18136 NET REACTION COORDINATE UP TO THIS POINT = 13.15499 # 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 2.383705 1.229301 -0.559908 2 6 0 1.752257 -0.286295 -0.396160 3 6 0 2.433515 -0.839086 0.761847 4 6 0 2.119658 -0.254435 2.064726 5 6 0 2.777310 1.176563 1.972237 6 6 0 2.210184 1.936457 0.790138 7 1 0 0.728469 -0.042361 -0.101644 8 1 0 1.045604 -0.116876 2.206064 9 1 0 2.548522 -0.809906 2.896742 10 1 0 2.554962 1.676596 2.918506 11 1 0 3.865036 1.079837 1.913486 12 1 0 1.141326 2.120260 0.958622 13 6 0 1.537240 1.958501 -1.605925 14 1 0 1.833760 3.011972 -1.586685 15 1 0 1.702372 1.587903 -2.619436 16 1 0 0.470300 1.904978 -1.379152 17 6 0 3.840657 1.192204 -1.014286 18 1 0 3.959370 0.620358 -1.938369 19 1 0 4.169672 2.214644 -1.217702 20 1 0 4.520869 0.775041 -0.267554 21 6 0 3.581300 -1.754698 0.668843 22 1 0 3.173897 -2.772060 0.770473 23 1 0 4.099444 -1.716139 -0.288812 24 1 0 4.276053 -1.617711 1.500407 25 6 0 1.731883 -1.133426 -1.668560 26 1 0 1.688281 -0.484542 -2.544340 27 1 0 2.646217 -1.722065 -1.775400 28 6 0 0.497015 -2.058415 -1.697766 29 1 0 -0.400744 -1.436425 -1.739749 30 1 0 0.524928 -2.617549 -2.639757 31 6 0 -0.400043 -2.874143 0.507509 32 1 0 -0.402932 -3.665398 1.257563 33 6 0 0.418869 -3.036258 -0.552350 34 6 0 1.262231 -4.273999 -0.692174 35 1 0 2.300145 -4.044843 -0.958027 36 1 0 1.264171 -4.875971 0.217832 37 1 0 0.880452 -4.901352 -1.503852 38 6 0 -1.380607 -1.763968 0.742288 39 1 0 -1.377103 -1.502957 1.807352 40 1 0 -1.100666 -0.857042 0.199789 41 6 0 -2.828826 -2.108971 0.321411 42 1 0 -2.829170 -2.382765 -0.737771 43 1 0 -3.173422 -2.986967 0.878828 44 6 0 -3.744830 -0.930461 0.560115 45 6 0 -3.957769 -0.057581 -0.437713 46 1 0 -3.498257 -0.259889 -1.403885 47 6 0 -4.307411 -0.815110 1.946379 48 1 0 -5.022378 -1.624498 2.131115 49 1 0 -3.518600 -0.920232 2.698765 50 1 0 -4.815726 0.130250 2.133599 51 6 0 -4.736372 1.204849 -0.372795 52 1 0 -5.381409 1.331177 -1.241898 53 1 0 -5.333819 1.305836 0.530044 54 17 0 -3.620850 2.647042 -0.402089 55 7 0 2.875977 5.225297 -0.218157 56 1 0 3.458494 5.640733 0.501495 57 1 0 3.246237 5.550407 -1.105328 58 1 0 1.956664 5.643682 -0.119742 59 1 0 2.677004 2.927308 0.701371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2396045 0.1630529 0.1150804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2078.6469147174 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000161 0.000085 0.000024 Rot= 1.000000 0.000002 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) = -1298.97206584 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 0.11158039D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98331049D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017408 0.000129545 -0.000228727 2 6 0.000665954 -0.000453093 0.000232008 3 6 -0.000828743 0.000357622 -0.000533465 4 6 -0.000865229 0.001036727 -0.001353688 5 6 -0.000609537 0.000203468 -0.000196471 6 6 0.000153894 0.000505237 0.000038173 7 1 -0.000537521 0.000214181 0.000116553 8 1 -0.000022292 -0.000073728 0.000043615 9 1 0.000463875 -0.001010201 0.001278242 10 1 -0.000028146 -0.000071937 -0.000014166 11 1 0.000253019 -0.000072908 -0.000014829 12 1 0.000411967 -0.000078614 -0.000004350 13 6 0.001277303 0.000337141 -0.000253840 14 1 -0.000163616 -0.000217472 -0.000052295 15 1 -0.000035322 0.000038800 0.000277874 16 1 -0.000693808 0.000074570 0.000048353 17 6 0.000262663 -0.000199191 0.000199606 18 1 -0.000019456 -0.000016185 -0.000028513 19 1 -0.000060914 -0.000027235 0.000000204 20 1 0.000037265 -0.000014602 0.000035251 21 6 -0.000160002 0.000076791 0.000135622 22 1 -0.000185872 -0.000386207 0.000043768 23 1 0.000108771 0.000046788 -0.000043652 24 1 0.000033109 0.000008637 -0.000106293 25 6 -0.000452193 0.000222980 0.000044779 26 1 -0.000001180 0.000094432 -0.000189762 27 1 0.000201111 -0.000102135 0.000004993 28 6 -0.000128195 0.000134277 -0.000004570 29 1 0.000013047 -0.000011033 -0.000007894 30 1 0.000004526 -0.000017667 -0.000011948 31 6 0.000267425 0.000023932 0.000234454 32 1 -0.000046561 0.000135646 -0.000166896 33 6 0.000101034 0.000097082 0.000053652 34 6 -0.000015947 0.000711864 0.000158809 35 1 0.000554211 0.000180625 -0.000112986 36 1 -0.000048718 -0.000290717 0.000504449 37 1 -0.000359448 -0.000436290 -0.000566003 38 6 0.000136770 0.000057225 0.000147515 39 1 -0.000009635 -0.000000705 -0.000000489 40 1 -0.000001251 -0.000012931 -0.000003868 41 6 0.000161787 -0.000037359 0.000114181 42 1 -0.000009216 0.000002365 -0.000004226 43 1 -0.000011820 0.000003166 -0.000003677 44 6 0.000085908 -0.000080740 0.000074280 45 6 0.000081211 -0.000101465 0.000062005 46 1 -0.000000829 0.000004397 -0.000008952 47 6 0.000045951 -0.000113425 0.000042434 48 1 -0.000015403 -0.000000560 -0.000004051 49 1 0.000009112 0.000000628 0.000002382 50 1 -0.000005023 0.000028780 0.000002225 51 6 0.000029952 -0.000131937 0.000013909 52 1 0.000004265 0.000010840 -0.000000499 53 1 0.000006446 0.000010305 -0.000004328 54 17 -0.000076866 -0.000295979 0.000018061 55 7 0.000383141 0.000109666 -0.000094503 56 1 -0.000006661 -0.000008333 -0.000011988 57 1 -0.000040363 -0.000025328 0.000076787 58 1 0.000040950 -0.000021334 -0.000007019 59 1 -0.000372310 -0.000548406 0.000029765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353688 RMS 0.000300086 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 = 0.17892 NET REACTION COORDINATE UP TO THIS POINT = 13.33391 # 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 2.385985 1.230485 -0.560683 2 6 0 1.749447 -0.284759 -0.398755 3 6 0 2.426339 -0.838490 0.758907 4 6 0 2.111099 -0.252841 2.061429 5 6 0 2.773067 1.175643 1.972733 6 6 0 2.211462 1.937068 0.789425 7 1 0 0.724947 -0.035008 -0.106705 8 1 0 1.037075 -0.114421 2.199448 9 1 0 2.532772 -0.817015 2.898073 10 1 0 2.548643 1.675152 2.918631 11 1 0 3.861355 1.075023 1.917729 12 1 0 1.143561 2.122263 0.955693 13 6 0 1.544978 1.962163 -1.608016 14 1 0 1.843654 3.014255 -1.588777 15 1 0 1.711911 1.590715 -2.620177 16 1 0 0.474952 1.913467 -1.385781 17 6 0 3.844246 1.188166 -1.011018 18 1 0 3.963703 0.616222 -1.934969 19 1 0 4.178740 2.209679 -1.212924 20 1 0 4.520152 0.766919 -0.261662 21 6 0 3.573366 -1.757105 0.669309 22 1 0 3.163810 -2.774030 0.777812 23 1 0 4.091656 -1.723774 -0.288916 24 1 0 4.269228 -1.615773 1.498901 25 6 0 1.727824 -1.130261 -1.671632 26 1 0 1.680618 -0.480775 -2.547366 27 1 0 2.643755 -1.716770 -1.780911 28 6 0 0.494643 -2.057372 -1.698437 29 1 0 -0.404465 -1.437192 -1.739452 30 1 0 0.522065 -2.617314 -2.640004 31 6 0 -0.396240 -2.871844 0.509700 32 1 0 -0.397104 -3.662200 1.259984 33 6 0 0.420360 -3.034261 -0.551991 34 6 0 1.264875 -4.271061 -0.692500 35 1 0 2.302200 -4.040022 -0.964935 36 1 0 1.272416 -4.871046 0.220526 37 1 0 0.878137 -4.902687 -1.501238 38 6 0 -1.378281 -1.763040 0.744856 39 1 0 -1.375348 -1.502463 1.810031 40 1 0 -1.099392 -0.855574 0.202782 41 6 0 -2.826005 -2.109798 0.323499 42 1 0 -2.825634 -2.383891 -0.735598 43 1 0 -3.169826 -2.988007 0.881062 44 6 0 -3.743322 -0.932150 0.561526 45 6 0 -3.956459 -0.059640 -0.436578 46 1 0 -3.496201 -0.261772 -1.402450 47 6 0 -4.306752 -0.817076 1.947460 48 1 0 -5.021073 -1.627002 2.132018 49 1 0 -3.518348 -0.921286 2.700326 50 1 0 -4.815966 0.127811 2.134166 51 6 0 -4.736019 1.202227 -0.372344 52 1 0 -5.380818 1.327787 -1.241718 53 1 0 -5.333790 1.303092 0.530274 54 17 0 -3.621516 2.645159 -0.401724 55 7 0 2.881819 5.226122 -0.218738 56 1 0 3.457422 5.642918 0.505732 57 1 0 3.259526 5.551032 -1.102794 58 1 0 1.961047 5.643211 -0.128806 59 1 0 2.678313 2.925977 0.701852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2397059 0.1631098 0.1151375 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2079.0103083412 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000034 -0.000016 0.000027 Rot= 1.000000 -0.000002 0.000024 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) = -1298.97212228 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 0.11139610D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98583493D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326180 -0.000065723 0.000094828 2 6 -0.000597359 0.000512833 -0.000430961 3 6 -0.000072381 -0.000391785 0.000246994 4 6 0.000189017 -0.001182002 0.001148281 5 6 -0.000005862 -0.000283582 0.000121136 6 6 -0.000009247 -0.000407074 -0.000049770 7 1 0.000251890 -0.000097878 -0.000040061 8 1 -0.000294855 0.000187485 -0.000021147 9 1 -0.000388156 0.001049446 -0.001340675 10 1 0.000029781 0.000075245 0.000012700 11 1 -0.000198721 0.000074474 0.000010217 12 1 -0.000277292 0.000032912 0.000037539 13 6 -0.000289820 0.000166711 -0.000135859 14 1 0.000118815 0.000225748 0.000018932 15 1 0.000014127 -0.000063184 -0.000185814 16 1 0.000512356 -0.000055127 -0.000016952 17 6 0.000532695 -0.000148598 0.000455224 18 1 -0.000047934 -0.000001749 -0.000020331 19 1 -0.000201993 -0.000331461 0.000105577 20 1 -0.000187415 0.000227807 -0.000312323 21 6 -0.000718460 -0.000169289 -0.000225754 22 1 0.000172853 0.000280196 -0.000049423 23 1 -0.000131634 -0.000040271 0.000180731 24 1 0.000066397 0.000004238 0.000113419 25 6 -0.000133245 0.000214587 -0.000310655 26 1 0.000034413 -0.000049594 0.000098116 27 1 -0.000061135 -0.000008277 0.000002129 28 6 -0.000159737 0.000022163 -0.000012675 29 1 0.000054617 -0.000006803 0.000003019 30 1 0.000010184 -0.000000007 0.000011047 31 6 0.000182648 0.000218843 -0.000004513 32 1 0.000004286 -0.000095360 0.000080594 33 6 0.000064457 0.000116595 0.000064199 34 6 0.000287512 -0.000201813 -0.000168731 35 1 -0.000372064 -0.000159264 0.000077331 36 1 -0.000005608 0.000209220 -0.000304705 37 1 0.000221887 0.000307352 0.000362014 38 6 0.000138417 0.000050494 0.000158359 39 1 -0.000008918 -0.000005861 -0.000012745 40 1 -0.000002487 0.000004477 -0.000014862 41 6 0.000169917 -0.000029265 0.000128064 42 1 -0.000012863 0.000001682 -0.000010092 43 1 -0.000011429 0.000006191 -0.000009595 44 6 0.000095764 -0.000090540 0.000078345 45 6 0.000094302 -0.000108251 0.000057224 46 1 -0.000008408 0.000008877 -0.000003896 47 6 0.000064147 -0.000118659 0.000018566 48 1 -0.000038079 -0.000028087 -0.000006290 49 1 0.000039684 -0.000004586 0.000017876 50 1 -0.000033692 0.000073602 0.000010916 51 6 0.000037851 -0.000135843 0.000011234 52 1 -0.000006445 0.000013158 -0.000003805 53 1 -0.000005807 0.000008264 0.000000957 54 17 -0.000068951 -0.000289298 0.000015633 55 7 0.000382127 0.000098284 -0.000053338 56 1 -0.000038661 -0.000033377 -0.000029134 57 1 -0.000036320 -0.000016169 0.000047180 58 1 0.000057389 -0.000001195 -0.000001122 59 1 0.000271265 0.000429088 -0.000013153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340675 RMS 0.000254242 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 = 0.18256 NET REACTION COORDINATE UP TO THIS POINT = 13.51647 # 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 2.388487 1.230344 -0.561350 2 6 0 1.745772 -0.281093 -0.401740 3 6 0 2.418183 -0.839676 0.758344 4 6 0 2.102232 -0.254415 2.060546 5 6 0 2.768553 1.173234 1.972398 6 6 0 2.212123 1.937177 0.788429 7 1 0 0.721497 -0.028811 -0.112266 8 1 0 1.027278 -0.109476 2.197377 9 1 0 2.525034 -0.812859 2.893529 10 1 0 2.543909 1.673470 2.917988 11 1 0 3.856440 1.069670 1.919648 12 1 0 1.143940 2.126093 0.952040 13 6 0 1.552555 1.966563 -1.611281 14 1 0 1.856298 3.017881 -1.590775 15 1 0 1.720661 1.594458 -2.623169 16 1 0 0.483034 1.921418 -1.390647 17 6 0 3.847540 1.184361 -1.008109 18 1 0 3.966854 0.612061 -1.931942 19 1 0 4.181694 2.204312 -1.209766 20 1 0 4.521835 0.764301 -0.259064 21 6 0 3.564488 -1.757999 0.669539 22 1 0 3.157451 -2.774452 0.782420 23 1 0 4.080708 -1.727571 -0.289106 24 1 0 4.261649 -1.613548 1.498227 25 6 0 1.724332 -1.126605 -1.674717 26 1 0 1.674103 -0.476731 -2.549881 27 1 0 2.641276 -1.711285 -1.785989 28 6 0 0.492891 -2.056201 -1.699008 29 1 0 -0.407060 -1.437493 -1.739337 30 1 0 0.519936 -2.617212 -2.639958 31 6 0 -0.392388 -2.869370 0.511705 32 1 0 -0.390832 -3.659282 1.262599 33 6 0 0.422381 -3.031838 -0.551371 34 6 0 1.267093 -4.268295 -0.693033 35 1 0 2.303012 -4.038267 -0.969570 36 1 0 1.277457 -4.866295 0.220653 37 1 0 0.877678 -4.900406 -1.499209 38 6 0 -1.375725 -1.761954 0.747422 39 1 0 -1.373335 -1.501864 1.812678 40 1 0 -1.098070 -0.853944 0.205594 41 6 0 -2.822924 -2.110518 0.325736 42 1 0 -2.822043 -2.384847 -0.733311 43 1 0 -3.166052 -2.988951 0.883350 44 6 0 -3.741490 -0.933749 0.563090 45 6 0 -3.954933 -0.061740 -0.435374 46 1 0 -3.494120 -0.263682 -1.401014 47 6 0 -4.305877 -0.818901 1.948649 48 1 0 -5.020229 -1.629010 2.132529 49 1 0 -3.517977 -0.923007 2.702077 50 1 0 -4.815531 0.125894 2.135012 51 6 0 -4.735553 1.199522 -0.371906 52 1 0 -5.380221 1.324295 -1.241512 53 1 0 -5.333708 1.300350 0.530479 54 17 0 -3.622013 2.643133 -0.401595 55 7 0 2.887622 5.227116 -0.219641 56 1 0 3.459090 5.643463 0.508335 57 1 0 3.270271 5.552345 -1.101278 58 1 0 1.966487 5.644342 -0.134766 59 1 0 2.683691 2.925343 0.703101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2398095 0.1631786 0.1152082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2079.4647814588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000099 0.000134 -0.000029 Rot= 1.000000 0.000001 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) = -1298.97217928 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 0.11121377D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98816477D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136468 0.000112385 -0.000128728 2 6 -0.000054706 0.000063351 0.000074528 3 6 -0.000759191 0.000363008 -0.000387923 4 6 -0.001568571 0.001418673 -0.001412398 5 6 -0.000213745 -0.000128268 0.000018341 6 6 0.000195080 0.000232566 -0.000060372 7 1 0.000066706 -0.000048812 0.000011993 8 1 0.000799346 -0.000339275 0.000003802 9 1 0.000371024 -0.001051750 0.001377240 10 1 -0.000002514 -0.000038721 -0.000006865 11 1 -0.000045797 0.000008135 -0.000016992 12 1 0.000061587 -0.000005013 -0.000019494 13 6 0.000775259 0.000257258 0.000086698 14 1 -0.000080002 -0.000200343 0.000023332 15 1 -0.000032212 -0.000018106 -0.000093938 16 1 -0.000113030 -0.000009247 0.000002372 17 6 -0.000417822 -0.000466419 -0.000243251 18 1 0.000025023 0.000020079 0.000031199 19 1 0.000279434 0.000617550 -0.000177052 20 1 0.000338507 -0.000308330 0.000482989 21 6 -0.000197030 -0.000099899 0.000302615 22 1 -0.000088056 -0.000190255 0.000030884 23 1 0.000158547 0.000031267 -0.000141700 24 1 -0.000060180 -0.000019936 -0.000158061 25 6 -0.000180036 0.000169639 -0.000159813 26 1 0.000019583 -0.000045269 0.000037757 27 1 -0.000073104 0.000040339 0.000035363 28 6 -0.000031645 0.000040660 -0.000069066 29 1 -0.000061952 0.000017324 0.000011045 30 1 0.000006239 0.000014269 0.000017655 31 6 0.000168911 0.000151269 0.000173966 32 1 -0.000000404 -0.000040165 0.000056430 33 6 0.000113534 0.000170467 -0.000144536 34 6 0.000127115 0.000108857 -0.000034437 35 1 -0.000084818 0.000006782 0.000044567 36 1 0.000022048 -0.000049021 -0.000057952 37 1 0.000044864 0.000014058 0.000092329 38 6 0.000114364 0.000067203 0.000116112 39 1 0.000004244 -0.000000046 -0.000002749 40 1 -0.000003959 -0.000014253 0.000005436 41 6 0.000143996 -0.000039038 0.000107093 42 1 -0.000001198 0.000001999 -0.000003368 43 1 -0.000003277 0.000003235 0.000000242 44 6 0.000076673 -0.000074596 0.000070466 45 6 0.000070333 -0.000093919 0.000055894 46 1 0.000001790 0.000000969 -0.000003864 47 6 0.000033437 -0.000102732 0.000024429 48 1 -0.000015438 -0.000012119 0.000000598 49 1 0.000025209 -0.000002758 0.000014488 50 1 -0.000007323 0.000035609 0.000008154 51 6 0.000026581 -0.000126569 0.000013963 52 1 0.000003049 0.000002194 0.000000477 53 1 0.000003894 0.000004031 -0.000002153 54 17 -0.000068858 -0.000278448 0.000017906 55 7 0.000355069 0.000053869 0.000050351 56 1 -0.000022405 -0.000029599 -0.000032700 57 1 0.000032325 0.000020400 -0.000062073 58 1 0.000009076 0.000001246 0.000010666 59 1 -0.000149105 -0.000215786 0.000008107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568571 RMS 0.000287050 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 = 0.18222 NET REACTION COORDINATE UP TO THIS POINT = 13.69869 # 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 2.390310 1.231492 -0.562221 2 6 0 1.742968 -0.278696 -0.404709 3 6 0 2.411514 -0.838617 0.755045 4 6 0 2.093954 -0.252338 2.057101 5 6 0 2.763350 1.171720 1.973627 6 6 0 2.212762 1.937886 0.787766 7 1 0 0.719541 -0.023582 -0.116408 8 1 0 1.021604 -0.111956 2.191814 9 1 0 2.509072 -0.820836 2.895336 10 1 0 2.536896 1.672382 2.918480 11 1 0 3.850500 1.066329 1.923449 12 1 0 1.144501 2.130184 0.947834 13 6 0 1.560235 1.969846 -1.613641 14 1 0 1.865404 3.020442 -1.589398 15 1 0 1.731705 1.600273 -2.626583 16 1 0 0.489781 1.925655 -1.397450 17 6 0 3.850743 1.180364 -1.004947 18 1 0 3.971278 0.607900 -1.928387 19 1 0 4.193283 2.200365 -1.204855 20 1 0 4.520486 0.754100 -0.251921 21 6 0 3.556814 -1.760156 0.669667 22 1 0 3.147833 -2.775898 0.790118 23 1 0 4.072544 -1.735871 -0.289859 24 1 0 4.255072 -1.610944 1.495868 25 6 0 1.720377 -1.123623 -1.677657 26 1 0 1.668028 -0.473977 -2.552522 27 1 0 2.637457 -1.706984 -1.790049 28 6 0 0.490379 -2.055108 -1.699954 29 1 0 -0.411154 -1.438230 -1.738906 30 1 0 0.517096 -2.616373 -2.640618 31 6 0 -0.388534 -2.867079 0.514154 32 1 0 -0.382679 -3.655718 1.267242 33 6 0 0.423352 -3.029978 -0.551557 34 6 0 1.269589 -4.265466 -0.693149 35 1 0 2.304653 -4.033590 -0.967076 36 1 0 1.280033 -4.865294 0.218474 37 1 0 0.883819 -4.896573 -1.499979 38 6 0 -1.373427 -1.761057 0.750173 39 1 0 -1.371405 -1.501286 1.815496 40 1 0 -1.096841 -0.852543 0.208729 41 6 0 -2.820135 -2.111419 0.328049 42 1 0 -2.818383 -2.386234 -0.730867 43 1 0 -3.162318 -2.990010 0.885992 44 6 0 -3.740000 -0.935454 0.564593 45 6 0 -3.953551 -0.063848 -0.434192 46 1 0 -3.491874 -0.265718 -1.399456 47 6 0 -4.305193 -0.820874 1.949841 48 1 0 -5.019761 -1.630947 2.133132 49 1 0 -3.517732 -0.925399 2.703704 50 1 0 -4.814695 0.123979 2.136250 51 6 0 -4.735121 1.196855 -0.371461 52 1 0 -5.379620 1.320663 -1.241323 53 1 0 -5.333599 1.297450 0.530726 54 17 0 -3.622607 2.641262 -0.401338 55 7 0 2.893675 5.227838 -0.220354 56 1 0 3.462572 5.641063 0.511598 57 1 0 3.282747 5.553632 -1.099218 58 1 0 1.973437 5.648182 -0.140240 59 1 0 2.686932 2.924256 0.704055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2399097 0.1632343 0.1152675 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2079.8489666238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000130 -0.000046 0.000085 Rot= 1.000000 -0.000008 0.000028 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) = -1298.97222092 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 0.11181059D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98944182D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467277 -0.000058355 -0.000001450 2 6 -0.000179594 0.000211809 -0.000520921 3 6 0.000054541 -0.000480040 0.000273707 4 6 0.001425937 -0.002145209 0.001631380 5 6 -0.000646179 0.000160038 -0.000021525 6 6 -0.000173178 0.000054017 -0.000025097 7 1 -0.000230441 0.000108269 0.000034890 8 1 -0.001490037 0.000592333 -0.000003098 9 1 -0.000435184 0.001355688 -0.001817019 10 1 0.000024138 0.000042207 0.000002499 11 1 0.000388132 -0.000075597 0.000056372 12 1 0.000142325 -0.000047969 0.000025403 13 6 0.000475149 0.000309236 -0.000530367 14 1 -0.000073396 -0.000006094 -0.000000920 15 1 -0.000048806 0.000025239 0.000336308 16 1 -0.000142313 0.000038173 -0.000015743 17 6 0.000921529 0.000037299 0.000752635 18 1 -0.000039010 0.000007432 -0.000049583 19 1 -0.000378331 -0.000766551 0.000201714 20 1 -0.000430536 0.000419914 -0.000612786 21 6 -0.000849575 -0.000230800 -0.000234231 22 1 0.000192658 0.000380070 -0.000021876 23 1 -0.000050207 -0.000027846 0.000090053 24 1 0.000125864 -0.000001658 0.000196575 25 6 -0.000291296 0.000190327 -0.000088983 26 1 -0.000013865 0.000091480 -0.000096571 27 1 0.000195974 -0.000119338 -0.000029545 28 6 -0.000262530 0.000084672 0.000015156 29 1 0.000086573 -0.000020436 -0.000017118 30 1 -0.000002581 -0.000021479 -0.000034323 31 6 0.000326517 -0.000056329 0.000162685 32 1 -0.000058602 0.000221970 -0.000284434 33 6 0.000000894 0.000002460 0.000286782 34 6 -0.000000266 0.000666838 0.000225150 35 1 0.000592253 0.000160571 -0.000162041 36 1 -0.000078637 -0.000172651 0.000442641 37 1 -0.000370215 -0.000426940 -0.000588405 38 6 0.000141542 0.000041699 0.000180075 39 1 -0.000020292 -0.000000061 -0.000008346 40 1 -0.000003808 0.000011473 -0.000021099 41 6 0.000173124 -0.000032157 0.000130000 42 1 -0.000018778 0.000003928 -0.000005304 43 1 -0.000018912 0.000008731 -0.000013325 44 6 0.000099306 -0.000093447 0.000078743 45 6 0.000100863 -0.000108547 0.000056787 46 1 -0.000014152 0.000013515 -0.000001277 47 6 0.000050905 -0.000121917 0.000045116 48 1 -0.000016722 -0.000000182 -0.000005064 49 1 0.000017064 0.000003025 0.000000994 50 1 -0.000021362 0.000041471 0.000002626 51 6 0.000036692 -0.000138648 0.000009599 52 1 -0.000000761 0.000020525 0.000000579 53 1 -0.000002495 0.000015048 -0.000000498 54 17 -0.000085269 -0.000297052 0.000014960 55 7 0.000476519 0.000188674 -0.000058471 56 1 -0.000126697 -0.000065953 -0.000084960 57 1 -0.000054255 -0.000053507 0.000072539 58 1 0.000081397 -0.000024948 0.000032977 59 1 0.000031110 0.000085580 -0.000004565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145209 RMS 0.000387712 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 = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 13.88122 # 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 2.392799 1.231465 -0.563122 2 6 0 1.740052 -0.275393 -0.407776 3 6 0 2.404505 -0.839901 0.754337 4 6 0 2.085209 -0.255181 2.055999 5 6 0 2.759220 1.170115 1.973060 6 6 0 2.213993 1.938413 0.786428 7 1 0 0.715903 -0.015985 -0.122578 8 1 0 1.008168 -0.102487 2.185448 9 1 0 2.500039 -0.816526 2.890598 10 1 0 2.530321 1.669785 2.917912 11 1 0 3.847800 1.059987 1.928614 12 1 0 1.146424 2.133153 0.944672 13 6 0 1.567535 1.973987 -1.616593 14 1 0 1.874946 3.023526 -1.590513 15 1 0 1.741671 1.604152 -2.628279 16 1 0 0.495465 1.932914 -1.404950 17 6 0 3.853991 1.176718 -1.001826 18 1 0 3.975169 0.604288 -1.925285 19 1 0 4.196785 2.194655 -1.200722 20 1 0 4.520945 0.751048 -0.248721 21 6 0 3.549347 -1.761046 0.670424 22 1 0 3.142087 -2.775305 0.800104 23 1 0 4.063922 -1.743394 -0.289825 24 1 0 4.249129 -1.607209 1.495553 25 6 0 1.716949 -1.120340 -1.680776 26 1 0 1.660150 -0.469848 -2.555462 27 1 0 2.635864 -1.701434 -1.796154 28 6 0 0.488428 -2.054165 -1.700308 29 1 0 -0.413858 -1.438633 -1.738190 30 1 0 0.514149 -2.616097 -2.640700 31 6 0 -0.385166 -2.864911 0.515688 32 1 0 -0.378293 -3.652739 1.268111 33 6 0 0.425076 -3.028046 -0.550929 34 6 0 1.272475 -4.262500 -0.693429 35 1 0 2.306810 -4.028761 -0.976748 36 1 0 1.289823 -4.858579 0.222521 37 1 0 0.879429 -4.899214 -1.496031 38 6 0 -1.371251 -1.760115 0.752346 39 1 0 -1.369655 -1.500995 1.817838 40 1 0 -1.095825 -0.850905 0.211413 41 6 0 -2.817524 -2.112123 0.330103 42 1 0 -2.815371 -2.387449 -0.728657 43 1 0 -3.158896 -2.990796 0.888412 44 6 0 -3.738526 -0.936950 0.566035 45 6 0 -3.952340 -0.065709 -0.433003 46 1 0 -3.490109 -0.267408 -1.398013 47 6 0 -4.304397 -0.822700 1.951036 48 1 0 -5.019678 -1.632327 2.133520 49 1 0 -3.517426 -0.928339 2.705222 50 1 0 -4.813298 0.122419 2.137738 51 6 0 -4.734883 1.194421 -0.370864 52 1 0 -5.379335 1.317424 -1.240865 53 1 0 -5.333605 1.294822 0.531190 54 17 0 -3.623387 2.639588 -0.401078 55 7 0 2.898745 5.228915 -0.221235 56 1 0 3.465043 5.637938 0.515056 57 1 0 3.295590 5.553554 -1.097127 58 1 0 1.980200 5.654120 -0.146649 59 1 0 2.690616 2.923747 0.704404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2399970 0.1632793 0.1153196 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2080.1443915775 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000082 0.000138 -0.000008 Rot= 1.000000 0.000004 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) = -1298.97226989 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 0.11136929D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99210236D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010236 0.000059866 -0.000097608 2 6 -0.000338031 0.000186396 0.000121649 3 6 -0.000724941 0.000317046 -0.000352875 4 6 -0.003018094 0.002243873 -0.001778031 5 6 0.000300716 -0.000537722 0.000132104 6 6 0.000232623 -0.000243957 0.000030215 7 1 0.000313244 -0.000227130 0.000002380 8 1 0.002210197 -0.000746625 0.000049644 9 1 0.000380467 -0.001139332 0.001547079 10 1 0.000023123 0.000028775 -0.000027257 11 1 -0.000660759 0.000192485 -0.000111308 12 1 -0.000182895 0.000026403 0.000014713 13 6 0.000265993 0.000032915 -0.000043190 14 1 0.000051223 0.000176663 0.000008959 15 1 -0.000000999 -0.000035430 -0.000119306 16 1 0.000244607 -0.000055700 0.000042226 17 6 -0.000120215 -0.000438705 -0.000041891 18 1 -0.000003706 0.000009345 0.000004472 19 1 0.000176369 0.000447419 -0.000121549 20 1 0.000201852 -0.000164708 0.000255147 21 6 -0.000084427 -0.000196918 0.000227654 22 1 -0.000046237 -0.000177631 -0.000061216 23 1 -0.000115992 0.000081237 0.000151611 24 1 -0.000053866 0.000028964 -0.000202824 25 6 -0.000163919 0.000265766 -0.000365078 26 1 0.000071139 -0.000143070 0.000197379 27 1 -0.000163852 0.000089787 0.000036507 28 6 -0.000031633 0.000059006 -0.000064853 29 1 -0.000012384 0.000031984 0.000005230 30 1 0.000023707 -0.000014019 0.000023165 31 6 0.000088379 0.000350420 0.000021981 32 1 0.000014080 -0.000258524 0.000255612 33 6 0.000160064 0.000164150 -0.000120337 34 6 0.000390425 -0.000431960 -0.000319430 35 1 -0.000737821 -0.000299374 0.000184553 36 1 0.000040120 0.000310253 -0.000539884 37 1 0.000431005 0.000548060 0.000671632 38 6 0.000136568 0.000083165 0.000136097 39 1 -0.000001428 -0.000007318 -0.000019129 40 1 -0.000002680 -0.000023200 -0.000011203 41 6 0.000161962 -0.000045322 0.000135044 42 1 -0.000019701 0.000008560 -0.000022022 43 1 -0.000023114 0.000006447 -0.000017042 44 6 0.000093438 -0.000088266 0.000084316 45 6 0.000093715 -0.000104965 0.000067645 46 1 -0.000006627 0.000011320 -0.000015090 47 6 0.000043883 -0.000121985 0.000041119 48 1 -0.000018176 -0.000004312 -0.000009716 49 1 0.000024217 0.000011197 0.000011507 50 1 -0.000020988 0.000045926 -0.000000701 51 6 0.000038545 -0.000141151 0.000021530 52 1 -0.000003319 0.000021837 -0.000004765 53 1 0.000000485 0.000019835 -0.000001158 54 17 -0.000091734 -0.000301352 0.000017166 55 7 0.000479828 0.000196414 -0.000093405 56 1 -0.000133171 -0.000033030 -0.000083768 57 1 -0.000103426 -0.000061161 0.000128241 58 1 0.000148588 -0.000060481 0.000017533 59 1 0.000053808 0.000047833 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018094 RMS 0.000434770 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 = 0.17805 NET REACTION COORDINATE UP TO THIS POINT = 14.05927 # 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 2.394758 1.232082 -0.563568 2 6 0 1.736980 -0.273611 -0.410407 3 6 0 2.397850 -0.839345 0.751795 4 6 0 2.077554 -0.251690 2.052740 5 6 0 2.753684 1.168665 1.974215 6 6 0 2.213890 1.938546 0.785997 7 1 0 0.713996 -0.012635 -0.126321 8 1 0 1.006765 -0.107961 2.184411 9 1 0 2.487576 -0.821080 2.890708 10 1 0 2.523817 1.670397 2.917710 11 1 0 3.840066 1.058515 1.930059 12 1 0 1.145849 2.137182 0.940381 13 6 0 1.575214 1.977604 -1.619332 14 1 0 1.887194 3.026578 -1.591261 15 1 0 1.752036 1.608151 -2.630831 16 1 0 0.503265 1.939915 -1.410348 17 6 0 3.857000 1.173001 -0.998919 18 1 0 3.979111 0.599540 -1.921582 19 1 0 4.203707 2.190287 -1.197663 20 1 0 4.521304 0.745749 -0.243877 21 6 0 3.541719 -1.763080 0.671161 22 1 0 3.134495 -2.776595 0.809133 23 1 0 4.051664 -1.751402 -0.290517 24 1 0 4.243569 -1.602458 1.492217 25 6 0 1.713239 -1.117012 -1.684051 26 1 0 1.653345 -0.465668 -2.557560 27 1 0 2.632928 -1.696026 -1.802159 28 6 0 0.486477 -2.053217 -1.701207 29 1 0 -0.417019 -1.439275 -1.738344 30 1 0 0.511805 -2.616392 -2.640880 31 6 0 -0.381715 -2.863009 0.517649 32 1 0 -0.370891 -3.650244 1.271893 33 6 0 0.426771 -3.025965 -0.550620 34 6 0 1.274468 -4.260034 -0.694149 35 1 0 2.306812 -4.027990 -0.981222 36 1 0 1.295034 -4.853830 0.222066 37 1 0 0.879690 -4.896406 -1.493808 38 6 0 -1.369166 -1.759560 0.754734 39 1 0 -1.367858 -1.500859 1.820298 40 1 0 -1.094645 -0.849912 0.214132 41 6 0 -2.814993 -2.113088 0.332153 42 1 0 -2.812248 -2.388634 -0.726551 43 1 0 -3.155655 -2.991952 0.890571 44 6 0 -3.737030 -0.938627 0.567533 45 6 0 -3.950996 -0.067726 -0.431760 46 1 0 -3.488152 -0.269271 -1.396518 47 6 0 -4.303732 -0.824715 1.952235 48 1 0 -5.019774 -1.633959 2.133665 49 1 0 -3.517333 -0.931451 2.706952 50 1 0 -4.812089 0.120712 2.139177 51 6 0 -4.734455 1.191863 -0.370208 52 1 0 -5.378930 1.314026 -1.240314 53 1 0 -5.333355 1.292114 0.531752 54 17 0 -3.623903 2.637720 -0.400810 55 7 0 2.905138 5.229560 -0.221729 56 1 0 3.467762 5.637186 0.517728 57 1 0 3.308694 5.551901 -1.095174 58 1 0 1.987859 5.658107 -0.153186 59 1 0 2.694717 2.922512 0.705675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2400874 0.1633300 0.1153771 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2080.5543584184 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000128 -0.000007 0.000033 Rot= 1.000000 -0.000004 0.000018 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) = -1298.97232585 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 0.11114242D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99290580D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125977 0.000057682 -0.000066091 2 6 0.000088420 0.000088984 -0.000450234 3 6 -0.000291850 -0.000166990 -0.000062136 4 6 0.002115518 -0.002015407 0.001015590 5 6 -0.001024227 0.000421826 -0.000073848 6 6 -0.000004757 0.000450990 -0.000138433 7 1 -0.000306779 0.000143816 0.000095940 8 1 -0.002454754 0.000769365 0.000001955 9 1 -0.000079071 0.000689073 -0.000942779 10 1 0.000069082 -0.000007887 0.000024464 11 1 0.000744317 -0.000140261 0.000075134 12 1 0.000222124 -0.000049412 -0.000002108 13 6 0.000907598 0.000429138 -0.000056490 14 1 -0.000179827 -0.000276815 0.000022739 15 1 -0.000086467 -0.000043235 -0.000025232 16 1 -0.000237410 -0.000019452 0.000013957 17 6 0.000132890 -0.000254082 0.000190749 18 1 -0.000047514 0.000026651 -0.000022547 19 1 -0.000000170 0.000088496 -0.000042822 20 1 0.000071394 -0.000081178 0.000127834 21 6 -0.001141467 -0.000076349 0.000109483 22 1 0.000066614 0.000113808 0.000009031 23 1 0.000335171 0.000007455 -0.000343279 24 1 0.000279251 0.000011863 0.000205368 25 6 -0.000168751 0.000153498 -0.000235775 26 1 0.000009675 -0.000064613 0.000048893 27 1 -0.000066545 0.000017920 0.000054137 28 6 -0.000141180 0.000042987 -0.000048784 29 1 0.000017482 -0.000008637 0.000003262 30 1 0.000027009 0.000036620 0.000018058 31 6 0.000306010 0.000010549 0.000307501 32 1 -0.000072984 0.000140520 -0.000165040 33 6 0.000092910 0.000215464 -0.000110563 34 6 0.000177774 0.000286289 0.000112894 35 1 0.000002592 0.000071693 0.000040349 36 1 -0.000004418 -0.000119771 -0.000049747 37 1 -0.000065913 -0.000173427 -0.000044720 38 6 0.000148932 0.000043452 0.000167993 39 1 -0.000021305 0.000002795 -0.000015673 40 1 -0.000013589 -0.000003531 -0.000022582 41 6 0.000174594 -0.000043189 0.000132968 42 1 -0.000023295 0.000007077 -0.000019190 43 1 -0.000026895 0.000005675 -0.000017199 44 6 0.000090192 -0.000081949 0.000087519 45 6 0.000095502 -0.000105487 0.000070098 46 1 -0.000010573 0.000014112 -0.000012808 47 6 0.000044958 -0.000122104 0.000067155 48 1 -0.000003757 0.000014059 -0.000003444 49 1 -0.000007630 0.000018680 -0.000019388 50 1 -0.000005343 0.000015238 -0.000010460 51 6 0.000039673 -0.000141695 0.000028771 52 1 -0.000000320 0.000027898 -0.000006098 53 1 0.000002571 0.000023480 -0.000003766 54 17 -0.000101337 -0.000307170 0.000014190 55 7 0.000399483 0.000024987 -0.000120889 56 1 0.000056583 0.000048441 0.000100312 57 1 -0.000045223 0.000010224 -0.000009302 58 1 -0.000005261 -0.000041537 -0.000012077 59 1 -0.000205686 -0.000186627 0.000007164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454754 RMS 0.000371188 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 = 0.17728 NET REACTION COORDINATE UP TO THIS POINT = 14.23655 # 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 2.396812 1.232681 -0.564746 2 6 0 1.734128 -0.270315 -0.413268 3 6 0 2.390980 -0.839494 0.750445 4 6 0 2.069301 -0.254752 2.051724 5 6 0 2.749977 1.167570 1.973688 6 6 0 2.214949 1.939284 0.784705 7 1 0 0.710341 -0.004908 -0.131718 8 1 0 0.991294 -0.096535 2.175470 9 1 0 2.475558 -0.821928 2.889249 10 1 0 2.518473 1.668420 2.917290 11 1 0 3.838097 1.052402 1.934638 12 1 0 1.147598 2.139543 0.937133 13 6 0 1.582586 1.980829 -1.621874 14 1 0 1.896048 3.028689 -1.591649 15 1 0 1.761826 1.612139 -2.633441 16 1 0 0.509008 1.945680 -1.417412 17 6 0 3.860407 1.169197 -0.995428 18 1 0 3.982658 0.597054 -1.918897 19 1 0 4.213939 2.185986 -1.190623 20 1 0 4.519940 0.735188 -0.237738 21 6 0 3.534061 -1.763704 0.671274 22 1 0 3.126715 -2.775854 0.820072 23 1 0 4.043552 -1.760315 -0.291976 24 1 0 4.239275 -1.597833 1.489584 25 6 0 1.709649 -1.114063 -1.686613 26 1 0 1.647742 -0.463221 -2.559793 27 1 0 2.629203 -1.691877 -1.805524 28 6 0 0.484343 -2.051982 -1.702148 29 1 0 -0.420327 -1.439673 -1.738421 30 1 0 0.509796 -2.615353 -2.641555 31 6 0 -0.377843 -2.860580 0.519749 32 1 0 -0.364464 -3.646657 1.274629 33 6 0 0.427782 -3.023940 -0.551027 34 6 0 1.277104 -4.257006 -0.694283 35 1 0 2.308387 -4.022656 -0.979590 36 1 0 1.298547 -4.852340 0.220093 37 1 0 0.885039 -4.894061 -1.493753 38 6 0 -1.366925 -1.758601 0.757087 39 1 0 -1.366247 -1.500016 1.822666 40 1 0 -1.093727 -0.848515 0.216567 41 6 0 -2.812326 -2.113917 0.334135 42 1 0 -2.808993 -2.389585 -0.724550 43 1 0 -3.152348 -2.993060 0.892508 44 6 0 -3.735561 -0.940242 0.569019 45 6 0 -3.949814 -0.069653 -0.430482 46 1 0 -3.486401 -0.270940 -1.395030 47 6 0 -4.303078 -0.826613 1.953413 48 1 0 -5.019842 -1.635429 2.133972 49 1 0 -3.517269 -0.934249 2.708606 50 1 0 -4.810923 0.119107 2.140408 51 6 0 -4.734266 1.189353 -0.369455 52 1 0 -5.378777 1.310727 -1.239644 53 1 0 -5.333252 1.289530 0.532446 54 17 0 -3.624808 2.635969 -0.400560 55 7 0 2.910785 5.230525 -0.222748 56 1 0 3.467425 5.637348 0.522103 57 1 0 3.323015 5.551847 -1.092806 58 1 0 1.993493 5.660220 -0.162671 59 1 0 2.696198 2.921985 0.706174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2401928 0.1633691 0.1154288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2080.8587941309 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000086 0.000075 0.000024 Rot= 1.000000 0.000003 0.000027 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) = -1298.97236889 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 0.11141015D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99581282D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317143 -0.000041108 0.000052457 2 6 -0.000533145 0.000450156 -0.000071326 3 6 -0.000537867 -0.000004269 -0.000100378 4 6 -0.003453059 0.001843137 -0.000842947 5 6 0.000276655 -0.000707705 0.000249914 6 6 0.000004408 -0.000424829 -0.000065337 7 1 0.000402930 -0.000216719 -0.000030123 8 1 0.002847433 -0.000883406 0.000038061 9 1 0.000071807 -0.000302448 0.000485121 10 1 0.000023256 -0.000023602 -0.000018595 11 1 -0.000559310 0.000208199 -0.000081441 12 1 -0.000225280 -0.000001694 0.000059194 13 6 0.000323832 0.000289104 -0.000392551 14 1 -0.000029267 0.000096872 -0.000006853 15 1 -0.000072427 -0.000009272 0.000084698 16 1 0.000180344 -0.000080325 0.000037334 17 6 0.000816142 -0.000232507 0.000739663 18 1 0.000017381 0.000045408 -0.000025449 19 1 -0.000306894 -0.000571349 0.000140577 20 1 -0.000447720 0.000439938 -0.000663816 21 6 -0.000186695 -0.000568657 -0.000021197 22 1 0.000194718 0.000217133 -0.000082793 23 1 -0.000233620 0.000087120 0.000333027 24 1 -0.000076309 -0.000009050 -0.000110085 25 6 -0.000424458 0.000226283 0.000031304 26 1 0.000006186 0.000141714 -0.000180033 27 1 0.000321530 -0.000169035 -0.000012223 28 6 -0.000222055 0.000075915 -0.000020075 29 1 0.000041629 -0.000006587 -0.000002020 30 1 0.000003234 -0.000018842 -0.000034964 31 6 0.000255860 0.000203642 -0.000126589 32 1 -0.000030550 -0.000037694 -0.000021985 33 6 0.000000333 0.000000169 0.000356675 34 6 -0.000068459 0.000555912 0.000096408 35 1 0.000595839 0.000147650 -0.000182616 36 1 -0.000079318 -0.000172913 0.000485156 37 1 -0.000292211 -0.000296355 -0.000485904 38 6 0.000133494 0.000053480 0.000165166 39 1 -0.000007884 -0.000004349 -0.000014991 40 1 -0.000000568 0.000001766 -0.000016272 41 6 0.000178122 -0.000032308 0.000130581 42 1 -0.000019610 0.000009163 -0.000010153 43 1 -0.000013442 0.000012314 -0.000010012 44 6 0.000100294 -0.000091808 0.000080631 45 6 0.000097578 -0.000103557 0.000065196 46 1 -0.000012259 0.000014272 -0.000009659 47 6 0.000037192 -0.000116947 0.000067299 48 1 0.000003327 0.000015717 -0.000001565 49 1 -0.000008574 0.000019222 -0.000018756 50 1 -0.000000693 0.000001393 -0.000009807 51 6 0.000041311 -0.000143739 0.000027683 52 1 -0.000004951 0.000021894 -0.000005107 53 1 -0.000005860 0.000017033 -0.000002091 54 17 -0.000088446 -0.000295391 0.000013748 55 7 0.000666154 0.000113285 -0.000084785 56 1 -0.000110183 -0.000037840 -0.000135372 57 1 -0.000147421 -0.000037497 0.000205329 58 1 -0.000008414 -0.000002400 -0.000017971 59 1 0.000248817 0.000336310 -0.000029383 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453059 RMS 0.000440627 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 = 0.17864 NET REACTION COORDINATE UP TO THIS POINT = 14.41519 # 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 2.399328 1.232691 -0.564954 2 6 0 1.731101 -0.267876 -0.416283 3 6 0 2.384221 -0.840083 0.748248 4 6 0 2.061133 -0.252396 2.048653 5 6 0 2.744306 1.165501 1.974818 6 6 0 2.215115 1.939724 0.783965 7 1 0 0.708584 -0.000897 -0.135717 8 1 0 0.989974 -0.103219 2.175455 9 1 0 2.465821 -0.822770 2.886393 10 1 0 2.511629 1.666896 2.917734 11 1 0 3.831092 1.050006 1.937660 12 1 0 1.147404 2.143816 0.932898 13 6 0 1.590041 1.984336 -1.624775 14 1 0 1.903705 3.031757 -1.591030 15 1 0 1.772514 1.617310 -2.636402 16 1 0 0.516606 1.948621 -1.423996 17 6 0 3.863578 1.165415 -0.992290 18 1 0 3.986116 0.594381 -1.916436 19 1 0 4.216007 2.180568 -1.186062 20 1 0 4.521769 0.733256 -0.236306 21 6 0 3.526937 -1.765745 0.671960 22 1 0 3.123432 -2.776818 0.828941 23 1 0 4.032694 -1.766472 -0.292307 24 1 0 4.233688 -1.592494 1.487160 25 6 0 1.706141 -1.110869 -1.689814 26 1 0 1.639330 -0.458809 -2.562844 27 1 0 2.628324 -1.685802 -1.811914 28 6 0 0.482411 -2.051337 -1.702614 29 1 0 -0.423143 -1.440344 -1.737803 30 1 0 0.507052 -2.615274 -2.641760 31 6 0 -0.374993 -2.858631 0.520953 32 1 0 -0.359914 -3.644135 1.276164 33 6 0 0.429418 -3.022247 -0.550293 34 6 0 1.280074 -4.254198 -0.694425 35 1 0 2.310376 -4.017587 -0.989935 36 1 0 1.309321 -4.845407 0.224536 37 1 0 0.880915 -4.896639 -1.489173 38 6 0 -1.364900 -1.757702 0.759018 39 1 0 -1.364360 -1.499670 1.824716 40 1 0 -1.092723 -0.847017 0.218908 41 6 0 -2.809835 -2.114561 0.336015 42 1 0 -2.806099 -2.390444 -0.722602 43 1 0 -3.148954 -2.993940 0.894563 44 6 0 -3.734163 -0.941716 0.570463 45 6 0 -3.948617 -0.071400 -0.429217 46 1 0 -3.484738 -0.272451 -1.393583 47 6 0 -4.302343 -0.828410 1.954595 48 1 0 -5.019331 -1.637163 2.134643 49 1 0 -3.516885 -0.936328 2.710132 50 1 0 -4.810118 0.117374 2.141572 51 6 0 -4.733932 1.187076 -0.368629 52 1 0 -5.378550 1.307728 -1.238849 53 1 0 -5.333048 1.287126 0.533220 54 17 0 -3.625306 2.634315 -0.400179 55 7 0 2.916928 5.231106 -0.223408 56 1 0 3.463264 5.640927 0.527481 57 1 0 3.337929 5.553227 -1.089146 58 1 0 1.997367 5.657608 -0.174433 59 1 0 2.701757 2.921352 0.707071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2402879 0.1634175 0.1154838 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2081.2357098773 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000097 0.000048 0.000006 Rot= 1.000000 -0.000003 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) = -1298.97242731 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 0.11153018D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99626738D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023278 0.000032324 -0.000143154 2 6 0.000215272 -0.000110227 -0.000088730 3 6 -0.000563007 0.000085099 -0.000240923 4 6 0.001630474 -0.001141990 0.000077977 5 6 -0.000728920 0.000330127 -0.000212262 6 6 0.000228914 0.000326407 0.000102006 7 1 -0.000256462 0.000103102 0.000069573 8 1 -0.002085576 0.000641426 0.000045428 9 1 0.000173384 0.000068512 -0.000079285 10 1 0.000002971 0.000060767 0.000024264 11 1 0.000291947 -0.000097806 -0.000018046 12 1 0.000180320 -0.000025222 0.000001174 13 6 0.000785412 -0.000164437 -0.000165930 14 1 0.000067016 0.000218146 0.000015724 15 1 -0.000009070 -0.000014556 0.000125855 16 1 -0.000359992 -0.000011775 0.000075698 17 6 -0.000548501 -0.000369543 -0.000323955 18 1 0.000025404 0.000012136 0.000031168 19 1 0.000299214 0.000725227 -0.000241979 20 1 0.000397391 -0.000452610 0.000653844 21 6 -0.000472512 0.000375524 0.000056107 22 1 -0.000168840 -0.000351864 0.000021568 23 1 0.000159197 0.000001598 -0.000075807 24 1 0.000101913 -0.000000434 -0.000008543 25 6 -0.000103049 0.000327700 -0.000535375 26 1 0.000106251 -0.000225252 0.000267620 27 1 -0.000315096 0.000116523 0.000047150 28 6 -0.000038545 0.000057414 -0.000026102 29 1 0.000018757 -0.000003755 0.000007942 30 1 0.000017104 -0.000030089 0.000020132 31 6 0.000142462 0.000220522 0.000275244 32 1 -0.000015000 -0.000110437 0.000102440 33 6 0.000219749 0.000174507 -0.000243671 34 6 0.000544855 -0.000330352 -0.000233940 35 1 -0.000819921 -0.000340686 0.000236885 36 1 0.000007919 0.000337500 -0.000596416 37 1 0.000393124 0.000488194 0.000590853 38 6 0.000120749 0.000094041 0.000105985 39 1 -0.000011089 -0.000011441 -0.000014571 40 1 -0.000010377 -0.000029027 -0.000008066 41 6 0.000148320 -0.000039899 0.000126057 42 1 -0.000023117 0.000004259 -0.000017311 43 1 -0.000022965 0.000015422 -0.000014174 44 6 0.000086546 -0.000080223 0.000080326 45 6 0.000083701 -0.000101280 0.000067083 46 1 -0.000006601 0.000012048 -0.000012409 47 6 0.000039181 -0.000104558 0.000085055 48 1 0.000011383 0.000021464 -0.000005789 49 1 -0.000017723 0.000019970 -0.000021994 50 1 0.000001539 -0.000013216 -0.000010353 51 6 0.000029594 -0.000129259 0.000033329 52 1 0.000003300 0.000024209 -0.000006446 53 1 0.000005155 0.000019209 -0.000007665 54 17 -0.000101401 -0.000303542 0.000013324 55 7 0.000617095 0.000228055 -0.000171551 56 1 -0.000109889 -0.000069490 -0.000181369 57 1 -0.000175467 -0.000085067 0.000330152 58 1 0.000065650 -0.000036967 -0.000012485 59 1 -0.000281420 -0.000356427 0.000028339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085576 RMS 0.000322220 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 = 0.17615 NET REACTION COORDINATE UP TO THIS POINT = 14.59134 # 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 2.401076 1.233092 -0.565924 2 6 0 1.728115 -0.265410 -0.418836 3 6 0 2.376915 -0.840165 0.746719 4 6 0 2.053644 -0.253839 2.047305 5 6 0 2.739739 1.164365 1.974536 6 6 0 2.215429 1.939529 0.783224 7 1 0 0.705059 0.005623 -0.140861 8 1 0 0.978217 -0.095616 2.169918 9 1 0 2.455049 -0.824870 2.885631 10 1 0 2.505352 1.666167 2.916950 11 1 0 3.826816 1.045475 1.940252 12 1 0 1.148106 2.145332 0.929633 13 6 0 1.597603 1.987216 -1.627347 14 1 0 1.916442 3.034178 -1.592455 15 1 0 1.782587 1.619402 -2.637801 16 1 0 0.522183 1.956293 -1.430419 17 6 0 3.866431 1.161904 -0.988914 18 1 0 3.991499 0.590778 -1.912502 19 1 0 4.226573 2.176965 -1.180894 20 1 0 4.519369 0.723350 -0.228328 21 6 0 3.518970 -1.766854 0.671922 22 1 0 3.114727 -2.777570 0.837374 23 1 0 4.021839 -1.773873 -0.293700 24 1 0 4.229075 -1.588260 1.483182 25 6 0 1.702344 -1.107252 -1.693113 26 1 0 1.634342 -0.455405 -2.564985 27 1 0 2.623899 -1.681251 -1.816672 28 6 0 0.480342 -2.049879 -1.703668 29 1 0 -0.426666 -1.440892 -1.738270 30 1 0 0.504748 -2.615401 -2.641963 31 6 0 -0.370682 -2.855961 0.523518 32 1 0 -0.351968 -3.640691 1.280200 33 6 0 0.431442 -3.019525 -0.550023 34 6 0 1.282320 -4.251078 -0.695159 35 1 0 2.310857 -4.016849 -0.990889 36 1 0 1.312025 -4.841289 0.222479 37 1 0 0.883578 -4.891865 -1.488670 38 6 0 -1.362622 -1.756693 0.761419 39 1 0 -1.362703 -1.498696 1.827091 40 1 0 -1.091676 -0.845736 0.221274 41 6 0 -2.807122 -2.115399 0.338131 42 1 0 -2.803000 -2.391593 -0.720413 43 1 0 -3.145554 -2.994857 0.896903 44 6 0 -3.732614 -0.943308 0.571969 45 6 0 -3.947342 -0.073369 -0.427982 46 1 0 -3.482882 -0.274169 -1.392134 47 6 0 -4.301555 -0.830231 1.955807 48 1 0 -5.017684 -1.639828 2.135732 49 1 0 -3.516236 -0.936909 2.711735 50 1 0 -4.810617 0.115068 2.142257 51 6 0 -4.733610 1.184559 -0.368033 52 1 0 -5.378169 1.304476 -1.238399 53 1 0 -5.332871 1.284663 0.533702 54 17 0 -3.625963 2.632419 -0.400097 55 7 0 2.923478 5.231794 -0.223936 56 1 0 3.460138 5.648819 0.528940 57 1 0 3.348433 5.552987 -1.086878 58 1 0 2.000843 5.651640 -0.183708 59 1 0 2.702650 2.919707 0.708258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2404133 0.1634691 0.1155494 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2081.6628615585 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000033 0.000049 0.000006 Rot= 1.000000 0.000004 0.000024 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) = -1298.97248592 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 0.11639967D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99919098D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151222 0.000002359 0.000015926 2 6 -0.000410642 0.000397059 -0.000244528 3 6 -0.000401562 -0.000129937 -0.000109021 4 6 -0.001747326 0.000592934 -0.000238657 5 6 -0.000107706 -0.000340584 0.000198999 6 6 -0.000104487 -0.000117765 -0.000203503 7 1 0.000253634 -0.000104048 -0.000010435 8 1 0.001127149 -0.000355682 -0.000009861 9 1 0.000042596 -0.000030269 0.000100724 10 1 0.000062780 -0.000031345 -0.000028826 11 1 -0.000045150 0.000084699 0.000021717 12 1 -0.000117493 -0.000005547 0.000025610 13 6 0.000299826 0.000727889 -0.000010282 14 1 -0.000234679 -0.000418954 -0.000056088 15 1 -0.000049254 -0.000043773 -0.000151938 16 1 0.000367494 -0.000014577 -0.000008317 17 6 0.000919046 -0.000183862 0.000810051 18 1 -0.000087687 -0.000036576 -0.000073498 19 1 -0.000304720 -0.000537315 0.000187495 20 1 -0.000366454 0.000424160 -0.000607862 21 6 -0.000706525 -0.000440464 0.000075406 22 1 0.000241018 0.000370443 -0.000037161 23 1 0.000135749 -0.000007639 -0.000100512 24 1 0.000020366 -0.000063137 0.000055554 25 6 -0.000342036 0.000014165 0.000147854 26 1 -0.000051470 0.000164231 -0.000202972 27 1 0.000224622 -0.000132071 0.000020832 28 6 -0.000196429 0.000025964 -0.000034109 29 1 0.000055127 -0.000021112 0.000015479 30 1 0.000024742 0.000052298 0.000044793 31 6 0.000286197 0.000051777 0.000118123 32 1 -0.000053128 0.000138811 -0.000160181 33 6 0.000020467 0.000237146 -0.000030297 34 6 -0.000063927 0.000482757 0.000136103 35 1 0.000425839 0.000204818 -0.000090763 36 1 -0.000023534 -0.000302868 0.000300898 37 1 -0.000218695 -0.000310499 -0.000275778 38 6 0.000153506 0.000025225 0.000158712 39 1 -0.000012356 0.000002942 -0.000006786 40 1 0.000002698 0.000006812 -0.000015727 41 6 0.000169805 -0.000030482 0.000119925 42 1 -0.000008020 0.000001566 -0.000009442 43 1 -0.000016755 -0.000000617 -0.000006028 44 6 0.000084888 -0.000073657 0.000073733 45 6 0.000078161 -0.000100438 0.000062607 46 1 -0.000007540 0.000006171 -0.000005354 47 6 0.000024430 -0.000079424 0.000108464 48 1 0.000032883 0.000043707 -0.000000572 49 1 -0.000047282 0.000017282 -0.000037387 50 1 0.000029733 -0.000066392 -0.000021026 51 6 0.000029801 -0.000132376 0.000029195 52 1 -0.000002696 0.000010607 -0.000004590 53 1 -0.000002985 0.000009112 -0.000004757 54 17 -0.000078942 -0.000276943 0.000014351 55 7 0.000113163 -0.000315967 0.000129331 56 1 0.000308170 0.000099396 0.000324697 57 1 0.000202578 0.000164258 -0.000440068 58 1 -0.000253769 0.000076422 -0.000047675 59 1 0.000175557 0.000269312 -0.000012577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747326 RMS 0.000269682 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 = 0.17957 NET REACTION COORDINATE UP TO THIS POINT = 14.77091 # 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 2.403654 1.233535 -0.566343 2 6 0 1.724784 -0.262326 -0.422133 3 6 0 2.369272 -0.840810 0.744351 4 6 0 2.044319 -0.253576 2.044631 5 6 0 2.734716 1.162203 1.974954 6 6 0 2.215894 1.940369 0.782277 7 1 0 0.702673 0.010944 -0.145383 8 1 0 0.971092 -0.096317 2.166602 9 1 0 2.443427 -0.826560 2.883405 10 1 0 2.500056 1.664273 2.917045 11 1 0 3.821475 1.041162 1.943264 12 1 0 1.148508 2.149327 0.925748 13 6 0 1.605134 1.990553 -1.629923 14 1 0 1.923480 3.036008 -1.594762 15 1 0 1.791197 1.622188 -2.640115 16 1 0 0.530293 1.960724 -1.434893 17 6 0 3.870156 1.157847 -0.985255 18 1 0 3.994240 0.587037 -1.909401 19 1 0 4.230213 2.171389 -1.176023 20 1 0 4.521233 0.720155 -0.225908 21 6 0 3.511265 -1.767961 0.672175 22 1 0 3.111526 -2.777699 0.843381 23 1 0 4.015642 -1.777839 -0.293577 24 1 0 4.221738 -1.584849 1.483051 25 6 0 1.698926 -1.104566 -1.695715 26 1 0 1.627496 -0.452485 -2.567849 27 1 0 2.622056 -1.676517 -1.820452 28 6 0 0.478484 -2.048874 -1.704406 29 1 0 -0.428964 -1.440930 -1.737896 30 1 0 0.502774 -2.614474 -2.642416 31 6 0 -0.367179 -2.853177 0.524984 32 1 0 -0.347699 -3.637294 1.281104 33 6 0 0.432528 -3.017363 -0.550342 34 6 0 1.284799 -4.248054 -0.695050 35 1 0 2.312568 -4.011137 -0.993224 36 1 0 1.317756 -4.838117 0.223204 37 1 0 0.885319 -4.891715 -1.486728 38 6 0 -1.360076 -1.755206 0.763639 39 1 0 -1.360558 -1.497515 1.829357 40 1 0 -1.090534 -0.843741 0.223567 41 6 0 -2.804088 -2.115969 0.340298 42 1 0 -2.799543 -2.392385 -0.718207 43 1 0 -3.141679 -2.995711 0.899152 44 6 0 -3.730958 -0.944888 0.573608 45 6 0 -3.946113 -0.075412 -0.426638 46 1 0 -3.481246 -0.276017 -1.390630 47 6 0 -4.300531 -0.831925 1.957168 48 1 0 -5.015371 -1.642506 2.137443 49 1 0 -3.515314 -0.936600 2.713439 50 1 0 -4.811240 0.112632 2.142659 51 6 0 -4.733309 1.181969 -0.367350 52 1 0 -5.377698 1.301202 -1.237957 53 1 0 -5.332923 1.282154 0.534147 54 17 0 -3.626507 2.630399 -0.399708 55 7 0 2.929156 5.232208 -0.225044 56 1 0 3.455934 5.644850 0.539949 57 1 0 3.369294 5.558446 -1.081023 58 1 0 2.005029 5.652546 -0.198361 59 1 0 2.707166 2.919500 0.709131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2405495 0.1635272 0.1156157 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2082.0990887780 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000133 0.000059 0.000039 Rot= 1.000000 -0.000008 0.000025 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) = -1298.97253791 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 0.11745041D+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 0.000118860 -0.000035272 -0.000018129 2 6 0.000104406 0.000019941 -0.000006204 3 6 -0.000454648 0.000107600 -0.000055911 4 6 0.000073706 -0.000254428 0.000014868 5 6 -0.000419554 0.000009831 -0.000090425 6 6 0.000130744 0.000046445 0.000061471 7 1 -0.000147932 0.000078718 -0.000002492 8 1 -0.000372019 0.000147104 0.000002249 9 1 -0.000005886 0.000115035 -0.000128477 10 1 -0.000033087 -0.000004473 0.000025523 11 1 0.000038486 -0.000066570 -0.000016099 12 1 0.000080496 -0.000007925 0.000003073 13 6 0.000432395 -0.000346586 -0.000160419 14 1 0.000270884 0.000481537 0.000078525 15 1 -0.000017894 -0.000021316 -0.000071730 16 1 -0.000289736 -0.000043665 0.000016285 17 6 -0.000478532 -0.000246996 -0.000296688 18 1 0.000033272 0.000043669 0.000053708 19 1 0.000200934 0.000436118 -0.000151081 20 1 0.000299605 -0.000328502 0.000508350 21 6 0.000357258 0.000389623 -0.000143896 22 1 -0.000257325 -0.000446645 0.000006936 23 1 -0.000220271 0.000007288 0.000373191 24 1 -0.000197337 -0.000009421 -0.000234797 25 6 -0.000152060 0.000363747 -0.000337483 26 1 0.000066365 -0.000074303 0.000054340 27 1 -0.000023070 -0.000016501 0.000001275 28 6 -0.000052079 0.000058963 -0.000047209 29 1 -0.000101107 0.000031604 -0.000013720 30 1 -0.000014051 -0.000039711 -0.000042689 31 6 0.000134096 0.000335050 -0.000174515 32 1 0.000069238 -0.000231603 0.000246069 33 6 0.000098509 -0.000003632 0.000218793 34 6 0.000097580 0.000165134 -0.000047798 35 1 0.000100183 -0.000023537 -0.000039480 36 1 -0.000038612 0.000023906 0.000099308 37 1 -0.000030272 0.000022390 -0.000083037 38 6 0.000083580 0.000099654 0.000073890 39 1 0.000006148 -0.000004734 -0.000000013 40 1 -0.000011023 -0.000010651 0.000009135 41 6 0.000123191 -0.000017989 0.000103878 42 1 0.000001067 0.000003637 0.000002562 43 1 0.000007698 0.000007309 0.000001169 44 6 0.000072868 -0.000062712 0.000062973 45 6 0.000054272 -0.000090750 0.000055515 46 1 0.000003066 -0.000000612 -0.000003714 47 6 0.000041817 -0.000053683 0.000091749 48 1 0.000017499 0.000012873 0.000002314 49 1 -0.000033404 0.000006772 -0.000021140 50 1 0.000018420 -0.000048371 -0.000008849 51 6 0.000012314 -0.000114696 0.000017692 52 1 0.000002924 -0.000001003 0.000002795 53 1 0.000002582 -0.000003657 -0.000003817 54 17 -0.000070785 -0.000263027 0.000015775 55 7 0.001082408 0.001050600 -0.000235550 56 1 -0.000843181 -0.000450082 -0.001051297 57 1 -0.000607149 -0.000403661 0.001165532 58 1 0.000743772 -0.000166381 0.000098994 59 1 -0.000109629 -0.000171454 0.000018719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165532 RMS 0.000251617 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 = 0.18200 NET REACTION COORDINATE UP TO THIS POINT = 14.95290 # 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 2.405422 1.233505 -0.567240 2 6 0 1.722151 -0.259648 -0.424867 3 6 0 2.362308 -0.840969 0.742859 4 6 0 2.036031 -0.253905 2.042791 5 6 0 2.729193 1.160419 1.975161 6 6 0 2.216090 1.940244 0.781345 7 1 0 0.699798 0.017361 -0.150806 8 1 0 0.962412 -0.093950 2.162398 9 1 0 2.432405 -0.827333 2.881897 10 1 0 2.492556 1.662448 2.916816 11 1 0 3.816107 1.036132 1.947025 12 1 0 1.148919 2.152051 0.921920 13 6 0 1.612578 1.993701 -1.632909 14 1 0 1.935480 3.039144 -1.593764 15 1 0 1.801857 1.627147 -2.643595 16 1 0 0.536369 1.966353 -1.442508 17 6 0 3.872721 1.154269 -0.981955 18 1 0 3.998330 0.584272 -1.906262 19 1 0 4.238487 2.167476 -1.169977 20 1 0 4.519569 0.711480 -0.219552 21 6 0 3.503859 -1.769179 0.672110 22 1 0 3.102830 -2.778870 0.848473 23 1 0 4.004502 -1.782736 -0.294174 24 1 0 4.215849 -1.581717 1.479824 25 6 0 1.695376 -1.100979 -1.699123 26 1 0 1.620907 -0.448623 -2.570749 27 1 0 2.619306 -1.671275 -1.826190 28 6 0 0.476445 -2.047857 -1.705276 29 1 0 -0.432838 -1.442014 -1.737856 30 1 0 0.500258 -2.614475 -2.642778 31 6 0 -0.363287 -2.850525 0.526994 32 1 0 -0.338617 -3.633253 1.286263 33 6 0 0.434606 -3.015112 -0.549619 34 6 0 1.287742 -4.245037 -0.695073 35 1 0 2.314249 -4.007540 -1.000612 36 1 0 1.326284 -4.832115 0.225762 37 1 0 0.883453 -4.891541 -1.483027 38 6 0 -1.357924 -1.754031 0.765672 39 1 0 -1.358550 -1.496487 1.831403 40 1 0 -1.089686 -0.842131 0.225721 41 6 0 -2.801480 -2.116657 0.342393 42 1 0 -2.796435 -2.393591 -0.715955 43 1 0 -3.137880 -2.996536 0.901733 44 6 0 -3.729588 -0.946409 0.575063 45 6 0 -3.945030 -0.077390 -0.425516 46 1 0 -3.479535 -0.277997 -1.389214 47 6 0 -4.299640 -0.833672 1.958428 48 1 0 -5.012445 -1.645938 2.139325 49 1 0 -3.514295 -0.935807 2.714922 50 1 0 -4.812699 0.109740 2.143118 51 6 0 -4.733082 1.179475 -0.366923 52 1 0 -5.377368 1.297820 -1.237716 53 1 0 -5.332950 1.279469 0.534421 54 17 0 -3.627158 2.628595 -0.399594 55 7 0 2.936023 5.232855 -0.224854 56 1 0 3.469827 5.650528 0.526294 57 1 0 3.360593 5.553203 -1.084858 58 1 0 2.015163 5.652911 -0.186526 59 1 0 2.709987 2.917950 0.710400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2406706 0.1635755 0.1156788 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2082.5331219572 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000070 0.000051 0.000000 Rot= 1.000000 0.000002 0.000011 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) = -1298.97257186 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 0.11960356D+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 0.000099654 0.000061793 -0.000083429 2 6 -0.000316047 0.000170406 -0.000138169 3 6 -0.000441301 -0.000010713 -0.000135450 4 6 -0.000455194 0.000017987 -0.000248295 5 6 -0.000059137 -0.000118824 0.000004895 6 6 0.000033925 0.000070458 -0.000003886 7 1 0.000131436 -0.000079513 0.000004346 8 1 -0.000049112 0.000026544 0.000003400 9 1 0.000065507 -0.000100964 0.000111618 10 1 0.000013959 0.000032466 -0.000012459 11 1 -0.000216575 0.000074727 -0.000012211 12 1 0.000040448 -0.000006326 0.000004871 13 6 0.000599803 0.000481166 -0.000208005 14 1 -0.000209412 -0.000361903 -0.000038979 15 1 -0.000023512 0.000013718 0.000200261 16 1 0.000033020 0.000052852 0.000007078 17 6 0.000492060 -0.000226830 0.000461034 18 1 0.000017410 0.000005954 -0.000012644 19 1 -0.000111390 -0.000235516 0.000048702 20 1 -0.000198408 0.000208438 -0.000312524 21 6 -0.000803304 -0.000248173 0.000145083 22 1 0.000186111 0.000311162 -0.000007752 23 1 0.000242622 -0.000057523 -0.000250981 24 1 0.000068087 -0.000084507 0.000106229 25 6 -0.000216467 0.000142137 -0.000178053 26 1 0.000041622 -0.000030544 0.000076023 27 1 -0.000052876 -0.000002394 0.000007944 28 6 -0.000160268 0.000074966 -0.000007559 29 1 0.000120853 -0.000036678 -0.000001848 30 1 0.000009600 -0.000012703 0.000012553 31 6 0.000274005 -0.000145863 0.000560215 32 1 -0.000085716 0.000348155 -0.000384562 33 6 0.000099141 0.000143946 -0.000094403 34 6 0.000441603 -0.000071053 -0.000131302 35 1 -0.000502334 -0.000202882 0.000170104 36 1 -0.000009515 0.000199747 -0.000373825 37 1 0.000208256 0.000233409 0.000310339 38 6 0.000127499 0.000056825 0.000129250 39 1 -0.000014236 0.000000001 -0.000000720 40 1 0.000008150 -0.000011607 -0.000010046 41 6 0.000153611 -0.000041074 0.000120668 42 1 -0.000015267 -0.000000162 -0.000008914 43 1 -0.000017813 0.000012270 -0.000011392 44 6 0.000080113 -0.000076565 0.000071765 45 6 0.000071501 -0.000103799 0.000061269 46 1 -0.000005587 0.000008593 -0.000006648 47 6 0.000035844 -0.000082669 0.000100602 48 1 0.000020286 0.000033172 -0.000007323 49 1 -0.000027035 0.000010145 -0.000023471 50 1 0.000011127 -0.000037690 -0.000011003 51 6 0.000020413 -0.000123031 0.000017892 52 1 0.000001372 0.000014637 -0.000000996 53 1 0.000001771 0.000012764 -0.000002887 54 17 -0.000092034 -0.000284469 0.000015978 55 7 -0.000899681 -0.002066150 0.000577852 56 1 0.001570245 0.000825203 0.002088025 57 1 0.001376001 0.000792494 -0.002736344 58 1 -0.001674550 0.000471545 0.000035916 59 1 -0.000040285 -0.000047557 0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736344 RMS 0.000421227 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 = 0.18437 NET REACTION COORDINATE UP TO THIS POINT = 15.13728 # 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 2.407253 1.233772 -0.567696 2 6 0 1.719092 -0.257164 -0.427698 3 6 0 2.355227 -0.841140 0.740674 4 6 0 2.028141 -0.253786 2.040388 5 6 0 2.724182 1.159023 1.975358 6 6 0 2.215869 1.940169 0.780784 7 1 0 0.697208 0.022493 -0.155506 8 1 0 0.954345 -0.090902 2.157953 9 1 0 2.421547 -0.828885 2.880041 10 1 0 2.485750 1.661342 2.916443 11 1 0 3.810246 1.033241 1.949673 12 1 0 1.148898 2.153872 0.918570 13 6 0 1.620145 1.996927 -1.635249 14 1 0 1.946528 3.041013 -1.595634 15 1 0 1.810871 1.628951 -2.644630 16 1 0 0.542783 1.974207 -1.448026 17 6 0 3.875667 1.150417 -0.978042 18 1 0 4.003565 0.579757 -1.901558 19 1 0 4.244395 2.162232 -1.165911 20 1 0 4.518662 0.706845 -0.213599 21 6 0 3.496122 -1.770658 0.671879 22 1 0 3.096144 -2.779220 0.854246 23 1 0 3.996823 -1.788932 -0.294846 24 1 0 4.209432 -1.580290 1.478274 25 6 0 1.692047 -1.097871 -1.702141 26 1 0 1.615596 -0.445271 -2.573059 27 1 0 2.616466 -1.666819 -1.830874 28 6 0 0.474749 -2.046725 -1.706030 29 1 0 -0.435335 -1.442451 -1.738264 30 1 0 0.498210 -2.614866 -2.642716 31 6 0 -0.359086 -2.847543 0.529300 32 1 0 -0.333680 -3.629413 1.287575 33 6 0 0.436575 -3.012567 -0.549144 34 6 0 1.289834 -4.242127 -0.695803 35 1 0 2.315080 -4.006282 -1.001282 36 1 0 1.328506 -4.828730 0.223845 37 1 0 0.885656 -4.887584 -1.482975 38 6 0 -1.355410 -1.752542 0.767889 39 1 0 -1.356656 -1.494893 1.833587 40 1 0 -1.088467 -0.840374 0.227816 41 6 0 -2.798531 -2.117308 0.344557 42 1 0 -2.793199 -2.394808 -0.713645 43 1 0 -3.134009 -2.997219 0.904354 44 6 0 -3.728025 -0.947962 0.576566 45 6 0 -3.943872 -0.079382 -0.424306 46 1 0 -3.477843 -0.279813 -1.387794 47 6 0 -4.298663 -0.835488 1.959712 48 1 0 -5.008453 -1.650245 2.141525 49 1 0 -3.512968 -0.933615 2.716457 50 1 0 -4.815408 0.106253 2.143104 51 6 0 -4.732809 1.176993 -0.366401 52 1 0 -5.376919 1.294617 -1.237421 53 1 0 -5.332989 1.276972 0.534731 54 17 0 -3.627769 2.626708 -0.399312 55 7 0 2.940453 5.233090 -0.226488 56 1 0 3.477087 5.635582 0.536963 57 1 0 3.381743 5.556046 -1.083313 58 1 0 2.022748 5.667085 -0.194285 59 1 0 2.710692 2.916781 0.711361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2408077 0.1636348 0.1157466 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2082.9698130373 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000165 0.000044 0.000041 Rot= 1.000000 -0.000013 0.000027 0.000026 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97263868 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 0.12070172D+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 0.000090518 0.000041460 -0.000062338 2 6 -0.000214734 0.000176533 -0.000286320 3 6 -0.000258690 -0.000131701 -0.000047940 4 6 -0.000652580 0.000002684 -0.000089664 5 6 -0.000416287 -0.000070021 0.000115518 6 6 -0.000160728 -0.000111020 -0.000151101 7 1 -0.000009956 -0.000013093 0.000014992 8 1 0.000189510 -0.000082311 0.000000259 9 1 -0.000009117 -0.000019317 0.000007529 10 1 0.000040155 0.000003795 -0.000014423 11 1 0.000252803 -0.000034299 0.000036796 12 1 -0.000085814 -0.000000617 -0.000002569 13 6 0.000179656 0.000426125 -0.000012139 14 1 -0.000114850 -0.000191413 0.000005757 15 1 0.000000298 -0.000040542 -0.000125251 16 1 0.000338438 -0.000021261 -0.000006117 17 6 0.000265510 -0.000208153 0.000315141 18 1 -0.000082214 -0.000047652 -0.000041625 19 1 -0.000045957 -0.000022332 0.000055192 20 1 0.000014436 0.000070832 -0.000077815 21 6 -0.000371654 -0.000159113 0.000062306 22 1 0.000061486 0.000138006 -0.000020738 23 1 0.000000878 0.000004956 0.000040544 24 1 -0.000067476 -0.000009965 -0.000035087 25 6 -0.000168572 0.000052742 -0.000067638 26 1 -0.000031332 0.000054336 -0.000080737 27 1 0.000029275 -0.000018385 0.000037508 28 6 -0.000075831 0.000007385 -0.000059656 29 1 -0.000013721 0.000018222 0.000022823 30 1 0.000023651 0.000054958 0.000049415 31 6 0.000117499 0.000356733 -0.000176052 32 1 0.000036951 -0.000233915 0.000254466 33 6 0.000044513 0.000228639 -0.000148420 34 6 -0.000126497 0.000384948 0.000092600 35 1 0.000391521 0.000189238 -0.000095245 36 1 0.000003675 -0.000281951 0.000326814 37 1 -0.000173187 -0.000227886 -0.000228516 38 6 0.000143287 0.000076306 0.000118953 39 1 -0.000003233 -0.000002446 -0.000002482 40 1 -0.000000292 0.000008697 -0.000009891 41 6 0.000163467 -0.000015394 0.000124703 42 1 0.000000800 0.000004927 -0.000006835 43 1 -0.000009242 -0.000000177 -0.000005927 44 6 0.000079917 -0.000070855 0.000076217 45 6 0.000068624 -0.000099659 0.000054244 46 1 -0.000003308 0.000006501 -0.000001255 47 6 0.000015093 -0.000068091 0.000117042 48 1 0.000041222 0.000059496 -0.000003619 49 1 -0.000056207 0.000008671 -0.000038361 50 1 0.000046526 -0.000083760 -0.000021046 51 6 0.000019657 -0.000129116 0.000017607 52 1 -0.000000110 0.000008957 -0.000001976 53 1 0.000000124 0.000008431 -0.000000146 54 17 -0.000087972 -0.000282678 0.000016826 55 7 0.001216188 0.001115351 -0.000424243 56 1 -0.000884699 -0.000394706 -0.000930161 57 1 -0.000723046 -0.000448485 0.001218905 58 1 0.000797346 -0.000249278 0.000105550 59 1 0.000174281 0.000260665 -0.000012370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218905 RMS 0.000249432 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 = 0.18021 NET REACTION COORDINATE UP TO THIS POINT = 15.31749 # 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 2.409600 1.234494 -0.568447 2 6 0 1.715790 -0.254330 -0.431024 3 6 0 2.347530 -0.841734 0.738697 4 6 0 2.018296 -0.254479 2.038101 5 6 0 2.718948 1.156790 1.975788 6 6 0 2.216458 1.941023 0.779777 7 1 0 0.694233 0.027870 -0.160733 8 1 0 0.944843 -0.089710 2.153193 9 1 0 2.408159 -0.831739 2.878620 10 1 0 2.479860 1.659553 2.916434 11 1 0 3.805303 1.027583 1.953383 12 1 0 1.149497 2.158364 0.914504 13 6 0 1.627332 2.000309 -1.637748 14 1 0 1.953301 3.043190 -1.596718 15 1 0 1.819878 1.632398 -2.646993 16 1 0 0.550662 1.978210 -1.452625 17 6 0 3.878988 1.146836 -0.974845 18 1 0 4.005786 0.576817 -1.899085 19 1 0 4.250195 2.157862 -1.160354 20 1 0 4.519792 0.701448 -0.210633 21 6 0 3.488682 -1.771074 0.672739 22 1 0 3.091581 -2.778945 0.859153 23 1 0 3.990903 -1.791570 -0.293622 24 1 0 4.201168 -1.576905 1.479304 25 6 0 1.688810 -1.095276 -1.705040 26 1 0 1.610078 -0.442863 -2.575989 27 1 0 2.613910 -1.662746 -1.834235 28 6 0 0.472828 -2.045546 -1.707353 29 1 0 -0.437753 -1.442216 -1.738356 30 1 0 0.496181 -2.613698 -2.643771 31 6 0 -0.355319 -2.844402 0.530918 32 1 0 -0.326020 -3.625187 1.291242 33 6 0 0.437508 -3.010181 -0.549863 34 6 0 1.292075 -4.239013 -0.695683 35 1 0 2.316502 -4.000980 -1.004604 36 1 0 1.334536 -4.824666 0.225392 37 1 0 0.886375 -4.887546 -1.480520 38 6 0 -1.352826 -1.750835 0.770192 39 1 0 -1.354322 -1.493399 1.835907 40 1 0 -1.087423 -0.838220 0.230024 41 6 0 -2.795401 -2.117868 0.346907 42 1 0 -2.789521 -2.395648 -0.711238 43 1 0 -3.129847 -2.998084 0.906839 44 6 0 -3.726401 -0.949649 0.578284 45 6 0 -3.942794 -0.081691 -0.422997 46 1 0 -3.476277 -0.281956 -1.386278 47 6 0 -4.297648 -0.837251 1.961163 48 1 0 -5.006566 -1.652400 2.143208 49 1 0 -3.512376 -0.934072 2.718239 50 1 0 -4.815316 0.103800 2.143731 51 6 0 -4.732754 1.174077 -0.365845 52 1 0 -5.376718 1.290975 -1.237079 53 1 0 -5.333203 1.274168 0.535096 54 17 0 -3.628584 2.624382 -0.399155 55 7 0 2.948781 5.233876 -0.226983 56 1 0 3.485576 5.639938 0.531860 57 1 0 3.380501 5.556903 -1.085459 58 1 0 2.030562 5.661958 -0.187444 59 1 0 2.716439 2.916470 0.712637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2409484 0.1636731 0.1158100 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2083.3889396429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000095 0.000057 0.000055 Rot= 1.000000 -0.000003 0.000019 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) = -1298.97269592 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 0.12142179D+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 0.000106620 -0.000102703 0.000039568 2 6 0.000081641 0.000104502 0.000005922 3 6 -0.000425624 0.000122731 -0.000111557 4 6 -0.000243688 -0.000088674 0.000078428 5 6 -0.000297506 -0.000092473 -0.000091481 6 6 0.000226930 0.000177452 0.000103618 7 1 -0.000076235 0.000054811 0.000004989 8 1 0.000009250 0.000046203 0.000002904 9 1 -0.000090830 0.000199199 -0.000243672 10 1 -0.000022153 -0.000017917 0.000008388 11 1 -0.000156592 -0.000002287 -0.000025583 12 1 0.000157436 0.000002348 0.000010182 13 6 0.000457734 -0.000389993 -0.000170597 14 1 0.000273073 0.000491040 0.000055005 15 1 -0.000002834 0.000013710 -0.000022814 16 1 -0.000388214 -0.000027421 0.000000522 17 6 -0.000207370 -0.000122372 -0.000135401 18 1 0.000056019 0.000052429 0.000038010 19 1 0.000065120 0.000137412 -0.000098595 20 1 0.000139567 -0.000194310 0.000289015 21 6 0.000157239 0.000215666 -0.000147653 22 1 -0.000197915 -0.000352184 0.000016152 23 1 -0.000171877 0.000015759 0.000293110 24 1 -0.000087337 0.000016530 -0.000153758 25 6 -0.000176405 0.000272532 -0.000138343 26 1 0.000021448 0.000026353 -0.000063343 27 1 0.000106845 -0.000063624 -0.000017176 28 6 -0.000075903 0.000038054 -0.000026478 29 1 -0.000110234 0.000040514 -0.000021342 30 1 -0.000020501 -0.000044303 -0.000046135 31 6 0.000276654 0.000073778 0.000057376 32 1 -0.000005549 0.000099362 -0.000135473 33 6 0.000043352 -0.000011340 0.000313108 34 6 0.000126134 0.000047257 -0.000032111 35 1 -0.000016414 -0.000048869 -0.000008900 36 1 -0.000034070 0.000109845 -0.000082086 37 1 0.000048072 0.000083370 0.000037279 38 6 0.000084557 0.000086158 0.000085353 39 1 0.000003549 -0.000000242 -0.000000175 40 1 -0.000009653 -0.000011814 0.000011544 41 6 0.000128524 -0.000011906 0.000098484 42 1 0.000000526 0.000003044 0.000004725 43 1 0.000008755 0.000005441 0.000003054 44 6 0.000072646 -0.000069672 0.000066492 45 6 0.000045391 -0.000087841 0.000057400 46 1 0.000002394 -0.000001475 -0.000001453 47 6 0.000094641 -0.000087895 0.000007456 48 1 -0.000050583 -0.000063159 -0.000000458 49 1 0.000047778 -0.000004919 0.000035353 50 1 -0.000049184 0.000089845 0.000016025 51 6 0.000015697 -0.000113859 0.000017200 52 1 0.000000390 -0.000005124 0.000001193 53 1 -0.000000867 -0.000004690 0.000000413 54 17 -0.000077844 -0.000261441 0.000016193 55 7 0.000429876 -0.000576992 0.000508028 56 1 0.000351886 0.000082005 0.000199466 57 1 0.000356458 0.000278469 -0.000642685 58 1 -0.000745234 0.000240198 -0.000089534 59 1 -0.000255581 -0.000366521 0.000024847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745234 RMS 0.000172057 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 = 0.18385 NET REACTION COORDINATE UP TO THIS POINT = 15.50135 # 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 2.411018 1.233823 -0.569163 2 6 0 1.713180 -0.251486 -0.433903 3 6 0 2.340308 -0.841772 0.736922 4 6 0 2.010011 -0.254253 2.035902 5 6 0 2.712585 1.155261 1.975743 6 6 0 2.215705 1.940248 0.778961 7 1 0 0.691445 0.034395 -0.166229 8 1 0 0.936891 -0.087519 2.149636 9 1 0 2.397925 -0.831117 2.875907 10 1 0 2.471581 1.657990 2.915916 11 1 0 3.798475 1.023766 1.956427 12 1 0 1.149253 2.159240 0.910948 13 6 0 1.635104 2.003249 -1.640756 14 1 0 1.966849 3.046461 -1.594466 15 1 0 1.831697 1.637887 -2.650624 16 1 0 0.556118 1.984097 -1.461748 17 6 0 3.881187 1.143154 -0.971138 18 1 0 4.010706 0.573392 -1.894996 19 1 0 4.256787 2.153339 -1.155129 20 1 0 4.517458 0.694027 -0.203331 21 6 0 3.480700 -1.773008 0.672320 22 1 0 3.081567 -2.780818 0.862695 23 1 0 3.979335 -1.796361 -0.294196 24 1 0 4.194951 -1.575445 1.475507 25 6 0 1.685427 -1.091359 -1.708631 26 1 0 1.603035 -0.438321 -2.579303 27 1 0 2.611892 -1.656981 -1.840536 28 6 0 0.470973 -2.044342 -1.707929 29 1 0 -0.441666 -1.443216 -1.738122 30 1 0 0.493586 -2.613902 -2.643688 31 6 0 -0.351115 -2.841192 0.532805 32 1 0 -0.319566 -3.621017 1.293497 33 6 0 0.440014 -3.007602 -0.548780 34 6 0 1.295067 -4.235776 -0.695880 35 1 0 2.318483 -3.997587 -1.008829 36 1 0 1.340412 -4.820053 0.225687 37 1 0 0.887244 -4.884864 -1.478805 38 6 0 -1.350205 -1.749105 0.772357 39 1 0 -1.351878 -1.491960 1.838127 40 1 0 -1.086307 -0.835976 0.232383 41 6 0 -2.792251 -2.118300 0.349262 42 1 0 -2.785996 -2.396579 -0.708730 43 1 0 -3.125393 -2.998680 0.909695 44 6 0 -3.724689 -0.951126 0.579988 45 6 0 -3.941569 -0.083781 -0.421704 46 1 0 -3.474464 -0.284015 -1.384714 47 6 0 -4.296667 -0.838979 1.962580 48 1 0 -5.004173 -1.655532 2.144654 49 1 0 -3.511556 -0.933859 2.720180 50 1 0 -4.816404 0.101241 2.144360 51 6 0 -4.732487 1.171393 -0.365322 52 1 0 -5.376332 1.287362 -1.236769 53 1 0 -5.333249 1.271343 0.535431 54 17 0 -3.629227 2.622365 -0.398949 55 7 0 2.955704 5.233991 -0.227282 56 1 0 3.491538 5.638577 0.533607 57 1 0 3.392390 5.557804 -1.084792 58 1 0 2.036726 5.664473 -0.192148 59 1 0 2.715432 2.914060 0.713554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2411098 0.1637370 0.1158873 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2083.9288527207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000079 0.000070 -0.000017 Rot= 1.000000 -0.000010 0.000022 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) = -1298.97274488 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 0.12212584D+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 0.000007987 0.000142619 -0.000146867 2 6 -0.000411234 0.000133723 -0.000204787 3 6 -0.000281809 -0.000154527 -0.000119012 4 6 -0.000477448 0.000160152 -0.000447617 5 6 -0.000072360 -0.000122179 0.000126878 6 6 -0.000255320 -0.000291232 -0.000180584 7 1 0.000177945 -0.000116937 -0.000003750 8 1 -0.000123159 -0.000008391 -0.000011492 9 1 0.000126124 -0.000337747 0.000408875 10 1 0.000008028 0.000030936 -0.000008885 11 1 0.000033779 0.000033748 0.000025006 12 1 -0.000225399 0.000016389 -0.000027845 13 6 0.000405538 0.000910595 -0.000162230 14 1 -0.000446419 -0.000784766 -0.000122810 15 1 0.000006788 0.000037591 0.000280425 16 1 0.000435316 0.000081203 -0.000005855 17 6 0.000575548 -0.000364272 0.000602738 18 1 -0.000032080 -0.000043492 -0.000025090 19 1 -0.000073620 -0.000140191 0.000096630 20 1 -0.000200040 0.000292872 -0.000430705 21 6 -0.001200082 -0.000341160 0.000237670 22 1 0.000294139 0.000500325 -0.000003237 23 1 0.000347263 -0.000086400 -0.000506673 24 1 0.000167097 -0.000043264 0.000280994 25 6 -0.000148723 0.000069826 -0.000258681 26 1 0.000042047 -0.000114942 0.000201480 27 1 -0.000188976 0.000084429 0.000016783 28 6 -0.000129027 0.000099292 -0.000055588 29 1 0.000207997 -0.000062420 0.000013848 30 1 0.000017279 0.000018113 0.000042849 31 6 0.000098295 0.000172179 0.000266145 32 1 -0.000006926 -0.000059237 0.000092683 33 6 0.000123617 0.000219849 -0.000354231 34 6 0.000288209 0.000249923 -0.000039678 35 1 -0.000166096 -0.000056460 0.000091822 36 1 0.000018790 -0.000024568 0.000000775 37 1 -0.000033449 -0.000052837 -0.000031471 38 6 0.000131887 0.000086015 0.000092831 39 1 -0.000004312 0.000000594 0.000000804 40 1 0.000006164 -0.000007289 -0.000003055 41 6 0.000135233 -0.000034450 0.000109026 42 1 -0.000005609 -0.000005094 -0.000006846 43 1 -0.000008147 0.000004569 -0.000004803 44 6 0.000065352 -0.000062433 0.000076915 45 6 0.000058993 -0.000092638 0.000056180 46 1 -0.000000183 0.000003839 -0.000001798 47 6 0.000023498 -0.000089547 0.000050620 48 1 0.000004548 0.000006405 -0.000000824 49 1 0.000013911 0.000000111 -0.000001428 50 1 0.000000130 0.000009328 0.000004055 51 6 0.000008023 -0.000114002 0.000017629 52 1 0.000003306 0.000006581 0.000000616 53 1 0.000001808 0.000006547 -0.000001442 54 17 -0.000094294 -0.000269948 0.000014945 55 7 0.000149304 0.000381522 -0.000503910 56 1 -0.000059166 0.000012648 0.000029238 57 1 -0.000258844 -0.000168743 0.000418399 58 1 0.000552225 -0.000216653 0.000024549 59 1 0.000366555 0.000493895 -0.000010211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200082 RMS 0.000233204 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 = 0.18604 NET REACTION COORDINATE UP TO THIS POINT = 15.68739 # 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 2.413207 1.235029 -0.569635 2 6 0 1.709695 -0.249017 -0.437118 3 6 0 2.332853 -0.842192 0.734315 4 6 0 2.000473 -0.254822 2.033141 5 6 0 2.707402 1.153075 1.976538 6 6 0 2.216217 1.941341 0.778189 7 1 0 0.688846 0.038448 -0.170779 8 1 0 0.926935 -0.085370 2.143218 9 1 0 2.383427 -0.835398 2.875158 10 1 0 2.464491 1.656116 2.916092 11 1 0 3.792964 1.019581 1.960563 12 1 0 1.149398 2.164760 0.906503 13 6 0 1.642505 2.006586 -1.643042 14 1 0 1.973683 3.047046 -1.600416 15 1 0 1.839760 1.637326 -2.650262 16 1 0 0.564005 1.991275 -1.465155 17 6 0 3.884706 1.139251 -0.967445 18 1 0 4.014752 0.568519 -1.890702 19 1 0 4.262351 2.148157 -1.151393 20 1 0 4.518642 0.691209 -0.199635 21 6 0 3.473151 -1.773328 0.673065 22 1 0 3.077789 -2.779392 0.871522 23 1 0 3.975597 -1.803247 -0.293693 24 1 0 4.186977 -1.571967 1.477363 25 6 0 1.682244 -1.089046 -1.711410 26 1 0 1.599783 -0.436604 -2.581353 27 1 0 2.608482 -1.653854 -1.843236 28 6 0 0.469190 -2.043044 -1.709536 29 1 0 -0.443078 -1.442549 -1.739244 30 1 0 0.491686 -2.613562 -2.644616 31 6 0 -0.346766 -2.837908 0.535128 32 1 0 -0.312183 -3.616680 1.296974 33 6 0 0.441183 -3.004894 -0.549489 34 6 0 1.296743 -4.232708 -0.696739 35 1 0 2.319207 -3.995455 -1.010220 36 1 0 1.343072 -4.816024 0.225128 37 1 0 0.887726 -4.882990 -1.478345 38 6 0 -1.347562 -1.747377 0.774675 39 1 0 -1.349681 -1.489887 1.840337 40 1 0 -1.085156 -0.834088 0.234293 41 6 0 -2.789169 -2.119009 0.351708 42 1 0 -2.782562 -2.398002 -0.706107 43 1 0 -3.121163 -2.999438 0.912717 44 6 0 -3.723133 -0.952827 0.581676 45 6 0 -3.940456 -0.086018 -0.420375 46 1 0 -3.472702 -0.286052 -1.383127 47 6 0 -4.295705 -0.840903 1.964017 48 1 0 -5.001165 -1.659215 2.146591 49 1 0 -3.510332 -0.933092 2.721827 50 1 0 -4.817957 0.098244 2.144932 51 6 0 -4.732379 1.168579 -0.364739 52 1 0 -5.376053 1.283771 -1.236414 53 1 0 -5.333417 1.268554 0.535822 54 17 0 -3.630034 2.620185 -0.398719 55 7 0 2.962783 5.234556 -0.228404 56 1 0 3.502276 5.636662 0.531161 57 1 0 3.394474 5.559812 -1.086623 58 1 0 2.045055 5.664495 -0.187038 59 1 0 2.722523 2.914213 0.715249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2412481 0.1637759 0.1159506 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2084.3194300251 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000128 0.000014 0.000075 Rot= 1.000000 0.000002 0.000024 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) = -1298.97279522 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 0.12234081D+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 0.000197057 -0.000104236 0.000052539 2 6 0.000212466 0.000139643 -0.000168165 3 6 -0.000272846 -0.000018688 -0.000000812 4 6 -0.000381818 -0.000258411 0.000286851 5 6 -0.000567432 0.000064224 -0.000115203 6 6 0.000226684 0.000450321 0.000155720 7 1 -0.000246442 0.000142548 0.000016090 8 1 0.000187483 -0.000002771 0.000002730 9 1 -0.000170673 0.000358599 -0.000479316 10 1 0.000006733 -0.000010542 -0.000008716 11 1 0.000082478 -0.000065528 -0.000006123 12 1 0.000364493 -0.000036664 0.000023552 13 6 -0.000074758 -0.000706872 0.000035932 14 1 0.000499984 0.000883217 0.000183124 15 1 -0.000011988 -0.000083452 -0.000423755 16 1 -0.000091339 -0.000111256 -0.000033600 17 6 -0.000334071 0.000064939 -0.000254487 18 1 -0.000036478 -0.000003815 -0.000003521 19 1 0.000051730 0.000173081 -0.000061592 20 1 0.000258286 -0.000311747 0.000483688 21 6 0.000593339 0.000018115 -0.000241488 22 1 -0.000226811 -0.000318439 -0.000036186 23 1 -0.000516682 0.000134945 0.000722381 24 1 -0.000188588 0.000081577 -0.000344183 25 6 -0.000087386 0.000075708 0.000091319 26 1 -0.000095891 0.000210724 -0.000331696 27 1 0.000205875 -0.000095136 0.000009214 28 6 -0.000003781 -0.000054198 -0.000017444 29 1 -0.000239601 0.000075897 0.000005130 30 1 0.000000126 0.000024321 0.000000733 31 6 0.000246026 0.000184171 -0.000217179 32 1 0.000025365 0.000006056 -0.000016418 33 6 -0.000019064 0.000090312 0.000239028 34 6 -0.000282766 0.000030862 -0.000009267 35 1 0.000333394 0.000144096 -0.000144229 36 1 -0.000000260 -0.000110283 0.000138454 37 1 0.000027790 0.000051141 0.000035481 38 6 0.000115351 0.000056034 0.000103574 39 1 -0.000001932 0.000000413 0.000003378 40 1 -0.000005380 0.000010623 -0.000007912 41 6 0.000146378 -0.000002239 0.000114088 42 1 0.000005167 0.000003927 0.000002776 43 1 0.000000035 0.000002388 0.000000425 44 6 0.000075354 -0.000068598 0.000067960 45 6 0.000056755 -0.000087723 0.000047205 46 1 -0.000004455 0.000001929 0.000004618 47 6 0.000006701 -0.000063708 0.000102540 48 1 0.000037273 0.000052324 0.000003967 49 1 -0.000044716 0.000001781 -0.000030807 50 1 0.000045216 -0.000071998 -0.000011945 51 6 0.000015425 -0.000117079 0.000014746 52 1 0.000000419 -0.000000365 0.000001268 53 1 -0.000001229 -0.000000212 0.000000034 54 17 -0.000090102 -0.000260034 0.000015404 55 7 0.000538008 -0.000252511 0.000294596 56 1 0.000029262 0.000005683 -0.000023173 57 1 0.000183865 0.000120550 -0.000314441 58 1 -0.000355823 0.000147067 0.000023787 59 1 -0.000422208 -0.000590709 0.000019324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883217 RMS 0.000212151 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 = 0.18319 NET REACTION COORDINATE UP TO THIS POINT = 15.87058 # 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 2.415155 1.234320 -0.570661 2 6 0 1.707791 -0.246179 -0.440208 3 6 0 2.325737 -0.842777 0.733285 4 6 0 1.991141 -0.254632 2.031091 5 6 0 2.701467 1.151722 1.976289 6 6 0 2.216332 1.940884 0.777147 7 1 0 0.686247 0.045625 -0.177145 8 1 0 0.918014 -0.082931 2.138815 9 1 0 2.371053 -0.834824 2.872827 10 1 0 2.456937 1.655117 2.915214 11 1 0 3.787140 1.014357 1.964051 12 1 0 1.150665 2.165805 0.903355 13 6 0 1.649826 2.009319 -1.645908 14 1 0 1.987153 3.050974 -1.595581 15 1 0 1.850851 1.644153 -2.655205 16 1 0 0.570953 1.994999 -1.472765 17 6 0 3.887053 1.135933 -0.964218 18 1 0 4.017788 0.565856 -1.887821 19 1 0 4.269250 2.144342 -1.144823 20 1 0 4.516853 0.682360 -0.193349 21 6 0 3.465951 -1.774774 0.673797 22 1 0 3.070264 -2.781019 0.874714 23 1 0 3.962227 -1.804503 -0.292838 24 1 0 4.181005 -1.568025 1.474119 25 6 0 1.679448 -1.085732 -1.714820 26 1 0 1.591205 -0.432316 -2.585426 27 1 0 2.607279 -1.648381 -1.849426 28 6 0 0.467519 -2.042021 -1.710091 29 1 0 -0.446727 -1.443288 -1.738288 30 1 0 0.489372 -2.612513 -2.645060 31 6 0 -0.343120 -2.834617 0.536233 32 1 0 -0.304732 -3.611830 1.299950 33 6 0 0.442757 -3.002669 -0.549336 34 6 0 1.299315 -4.229672 -0.696683 35 1 0 2.320933 -3.989462 -1.015743 36 1 0 1.350779 -4.812096 0.226396 37 1 0 0.888969 -4.881258 -1.475980 38 6 0 -1.345075 -1.745514 0.776549 39 1 0 -1.346991 -1.488278 1.842269 40 1 0 -1.084399 -0.831657 0.236185 41 6 0 -2.786193 -2.119481 0.354175 42 1 0 -2.779178 -2.399361 -0.703383 43 1 0 -3.116610 -2.999992 0.916005 44 6 0 -3.721659 -0.954411 0.583394 45 6 0 -3.939368 -0.088145 -0.419032 46 1 0 -3.471011 -0.288191 -1.381469 47 6 0 -4.294539 -0.842727 1.965597 48 1 0 -4.999061 -1.661436 2.148670 49 1 0 -3.509308 -0.934040 2.723384 50 1 0 -4.817361 0.095752 2.146252 51 6 0 -4.732271 1.165845 -0.364135 52 1 0 -5.375899 1.280007 -1.235975 53 1 0 -5.333568 1.265587 0.536288 54 17 0 -3.630937 2.618251 -0.398531 55 7 0 2.969744 5.234675 -0.229055 56 1 0 3.513395 5.631499 0.530881 57 1 0 3.399719 5.564649 -1.087243 58 1 0 2.052990 5.667020 -0.182205 59 1 0 2.721794 2.911645 0.715475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2414011 0.1638213 0.1160187 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2084.8048221673 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000107 0.000112 0.000037 Rot= 1.000000 -0.000019 0.000018 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) = -1298.97284220 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 0.12141548D+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 0.000003429 0.000067398 -0.000075049 2 6 -0.000454227 0.000095773 0.000024598 3 6 -0.000566651 0.000129219 -0.000221051 4 6 -0.000443826 0.000193914 -0.000370398 5 6 0.000030981 -0.000297958 0.000168700 6 6 -0.000193189 -0.000578709 -0.000193241 7 1 0.000322287 -0.000189907 -0.000005054 8 1 0.000003934 0.000019111 -0.000009391 9 1 0.000115514 -0.000185544 0.000295663 10 1 0.000026569 0.000012004 -0.000002231 11 1 -0.000235429 0.000076172 0.000004526 12 1 -0.000382909 0.000053055 -0.000028650 13 6 0.001277625 0.001070213 -0.000244960 14 1 -0.000567365 -0.000993517 -0.000184312 15 1 -0.000033340 0.000090824 0.000403187 16 1 -0.000310170 0.000125004 0.000024511 17 6 0.000648886 -0.000461684 0.000644653 18 1 0.000052025 0.000060763 0.000001661 19 1 -0.000079721 -0.000217324 0.000035638 20 1 -0.000311280 0.000357465 -0.000534779 21 6 -0.001366528 -0.000056619 0.000496509 22 1 0.000172618 0.000203596 0.000075749 23 1 0.000681143 -0.000151866 -0.000880085 24 1 0.000259486 -0.000068228 0.000241022 25 6 -0.000268196 0.000401308 -0.000546485 26 1 0.000185551 -0.000350732 0.000522135 27 1 -0.000156284 0.000077108 -0.000046920 28 6 -0.000168276 0.000204317 -0.000102216 29 1 0.000198926 -0.000048918 -0.000020240 30 1 -0.000008625 -0.000066454 -0.000037053 31 6 0.000191387 0.000014285 0.000464229 32 1 -0.000062908 0.000122398 -0.000169805 33 6 0.000173448 0.000042433 -0.000014734 34 6 0.000732566 0.000300594 0.000079809 35 1 -0.000476618 -0.000206379 0.000209921 36 1 -0.000033116 0.000208441 -0.000295917 37 1 -0.000074607 -0.000135031 -0.000081645 38 6 0.000108622 0.000132107 0.000075438 39 1 -0.000007554 -0.000005759 -0.000007281 40 1 0.000001991 -0.000022697 0.000001050 41 6 0.000139576 -0.000043740 0.000118780 42 1 -0.000020315 0.000004940 -0.000013054 43 1 -0.000020348 0.000013146 -0.000016819 44 6 0.000082599 -0.000084376 0.000078976 45 6 0.000059815 -0.000097383 0.000069153 46 1 -0.000002955 0.000009554 -0.000011941 47 6 0.000112902 -0.000113590 0.000014496 48 1 -0.000065434 -0.000057939 -0.000017138 49 1 0.000065829 0.000001568 0.000048646 50 1 -0.000077219 0.000129225 0.000015993 51 6 0.000013924 -0.000122283 0.000022395 52 1 0.000002577 0.000019062 -0.000000977 53 1 0.000002867 0.000016167 -0.000001798 54 17 -0.000117847 -0.000288710 0.000014916 55 7 0.000774451 0.000205176 -0.000019662 56 1 -0.000210813 -0.000121760 -0.000233135 57 1 -0.000125016 -0.000117801 0.000190351 58 1 -0.000056161 0.000038158 0.000034162 59 1 0.000455403 0.000590406 0.000009154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366528 RMS 0.000299806 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 = 0.18283 NET REACTION COORDINATE UP TO THIS POINT = 16.05341 # 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 2.416727 1.234821 -0.570779 2 6 0 1.704110 -0.244148 -0.442886 3 6 0 2.318807 -0.842317 0.730272 4 6 0 1.983382 -0.254637 2.028323 5 6 0 2.695463 1.149834 1.977069 6 6 0 2.215746 1.941270 0.776463 7 1 0 0.683685 0.049000 -0.180827 8 1 0 0.910563 -0.081417 2.134043 9 1 0 2.360362 -0.836503 2.870664 10 1 0 2.449102 1.653513 2.915352 11 1 0 3.780281 1.011580 1.967596 12 1 0 1.149351 2.170867 0.898457 13 6 0 1.657826 2.012373 -1.648567 14 1 0 1.993561 3.051345 -1.599682 15 1 0 1.862097 1.646020 -2.656131 16 1 0 0.576291 2.001478 -1.481225 17 6 0 3.890026 1.131879 -0.960246 18 1 0 4.022394 0.562049 -1.883692 19 1 0 4.273813 2.138897 -1.140648 20 1 0 4.517221 0.679505 -0.189357 21 6 0 3.458238 -1.775752 0.673709 22 1 0 3.063070 -2.779776 0.888165 23 1 0 3.957536 -1.817648 -0.294473 24 1 0 4.175790 -1.563873 1.471599 25 6 0 1.675902 -1.082694 -1.717897 26 1 0 1.588580 -0.429549 -2.586582 27 1 0 2.604114 -1.644279 -1.853876 28 6 0 0.465677 -2.040680 -1.711604 29 1 0 -0.449133 -1.443361 -1.739556 30 1 0 0.487054 -2.613154 -2.645609 31 6 0 -0.338968 -2.831687 0.538234 32 1 0 -0.300168 -3.608350 1.300722 33 6 0 0.444887 -3.000080 -0.549089 34 6 0 1.302015 -4.226571 -0.697114 35 1 0 2.322325 -3.988251 -1.015017 36 1 0 1.352723 -4.807720 0.225352 37 1 0 0.890435 -4.879700 -1.475200 38 6 0 -1.342564 -1.743945 0.778412 39 1 0 -1.344807 -1.486516 1.844076 40 1 0 -1.083244 -0.829913 0.237796 41 6 0 -2.783302 -2.120076 0.356387 42 1 0 -2.776275 -2.400386 -0.701048 43 1 0 -3.112754 -3.000609 0.918678 44 6 0 -3.720009 -0.955894 0.585129 45 6 0 -3.938342 -0.090212 -0.417666 46 1 0 -3.469610 -0.290117 -1.379954 47 6 0 -4.293579 -0.844310 1.967089 48 1 0 -4.997521 -1.663771 2.149759 49 1 0 -3.508628 -0.934525 2.725488 50 1 0 -4.817781 0.093800 2.147101 51 6 0 -4.732177 1.163233 -0.363453 52 1 0 -5.375709 1.276674 -1.235453 53 1 0 -5.333670 1.263075 0.536821 54 17 0 -3.631713 2.616179 -0.398310 55 7 0 2.976560 5.235034 -0.229073 56 1 0 3.526006 5.632965 0.524484 57 1 0 3.402320 5.558616 -1.091089 58 1 0 2.061386 5.671738 -0.178438 59 1 0 2.727582 2.911223 0.717457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2415451 0.1638648 0.1160830 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2085.2344596154 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000111 0.000008 -0.000004 Rot= 1.000000 0.000013 0.000019 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) = -1298.97289230 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12120348D+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 0.000138259 -0.000002157 -0.000097784 2 6 0.000048834 0.000251134 -0.000465105 3 6 -0.000011736 -0.000385713 0.000046395 4 6 -0.000392856 -0.000055021 -0.000167415 5 6 -0.000507190 0.000174791 -0.000098632 6 6 0.000055321 0.000615408 0.000064685 7 1 -0.000217974 0.000130614 0.000023242 8 1 -0.000182260 0.000018806 0.000022279 9 1 0.000062348 -0.000121950 0.000087266 10 1 0.000004538 0.000004540 0.000002349 11 1 0.000252068 -0.000031206 0.000008398 12 1 0.000436782 -0.000087371 0.000015092 13 6 -0.000733329 -0.000620985 -0.000253446 14 1 0.000372285 0.000784868 0.000187627 15 1 -0.000005268 -0.000072954 -0.000013154 16 1 0.000746870 -0.000121163 -0.000001153 17 6 -0.000324570 -0.000058448 -0.000166489 18 1 -0.000036387 -0.000044868 0.000010298 19 1 0.000103017 0.000292278 -0.000061229 20 1 0.000246022 -0.000301579 0.000426584 21 6 0.000106221 -0.000646957 -0.000475956 22 1 0.000181677 0.000418357 -0.000150200 23 1 -0.000718407 0.000178349 0.000895389 24 1 -0.000047114 0.000081761 -0.000065358 25 6 0.000133210 -0.000229697 0.000170777 26 1 -0.000187448 0.000308061 -0.000424299 27 1 -0.000076134 0.000031165 0.000115283 28 6 -0.000037678 -0.000066867 -0.000005690 29 1 -0.000018861 -0.000006304 0.000028537 30 1 0.000031451 0.000068281 0.000063508 31 6 0.000048145 0.000522075 -0.000394384 32 1 0.000084081 -0.000407124 0.000470388 33 6 0.000023261 0.000262879 -0.000231586 34 6 -0.000616078 0.000027181 -0.000171393 35 1 0.000569084 0.000183789 -0.000255455 36 1 0.000043921 -0.000259939 0.000432017 37 1 0.000071624 0.000159749 0.000056151 38 6 0.000142157 0.000076047 0.000091032 39 1 -0.000006134 0.000000551 -0.000002877 40 1 -0.000009536 -0.000003455 -0.000009549 41 6 0.000147472 -0.000003987 0.000117870 42 1 -0.000001737 -0.000002684 -0.000014389 43 1 -0.000005704 -0.000006590 -0.000002325 44 6 0.000063820 -0.000050290 0.000081617 45 6 0.000054684 -0.000090515 0.000063771 46 1 0.000000229 0.000002393 -0.000008560 47 6 0.000036792 -0.000063467 0.000059684 48 1 -0.000004253 -0.000003453 0.000002853 49 1 -0.000003396 0.000003022 -0.000014333 50 1 0.000014585 -0.000005171 -0.000004321 51 6 0.000013844 -0.000121463 0.000026303 52 1 -0.000001892 0.000005786 -0.000001988 53 1 -0.000001695 0.000005378 0.000000599 54 17 -0.000102153 -0.000263046 0.000013500 55 7 -0.000429480 -0.000063845 -0.000321272 56 1 0.000351935 0.000248467 0.000588978 57 1 0.000045830 0.000056003 -0.000267789 58 1 0.000436566 -0.000230869 -0.000025715 59 1 -0.000387660 -0.000482592 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895389 RMS 0.000250958 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 = 0.18110 NET REACTION COORDINATE UP TO THIS POINT = 16.23451 # 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 2.418861 1.235146 -0.572064 2 6 0 1.702393 -0.240786 -0.446354 3 6 0 2.311758 -0.843942 0.729480 4 6 0 1.973710 -0.254968 2.026307 5 6 0 2.690408 1.148519 1.977201 6 6 0 2.216435 1.941564 0.775504 7 1 0 0.681648 0.055908 -0.187009 8 1 0 0.900072 -0.077705 2.127734 9 1 0 2.345104 -0.839688 2.870649 10 1 0 2.441362 1.652225 2.914821 11 1 0 3.775424 1.007070 1.972326 12 1 0 1.151430 2.171981 0.895509 13 6 0 1.664146 2.015219 -1.650898 14 1 0 2.004627 3.054844 -1.597766 15 1 0 1.870270 1.648618 -2.657668 16 1 0 0.585633 2.005279 -1.483627 17 6 0 3.892800 1.128679 -0.956843 18 1 0 4.027005 0.557969 -1.879462 19 1 0 4.282168 2.135083 -1.135311 20 1 0 4.515337 0.671759 -0.182166 21 6 0 3.451222 -1.777120 0.674983 22 1 0 3.061578 -2.780051 0.894037 23 1 0 3.943373 -1.818953 -0.293266 24 1 0 4.170260 -1.558375 1.469987 25 6 0 1.673599 -1.080111 -1.720791 26 1 0 1.581249 -0.426530 -2.590527 27 1 0 2.601628 -1.640258 -1.857289 28 6 0 0.464367 -2.039738 -1.712783 29 1 0 -0.450784 -1.443305 -1.740200 30 1 0 0.486100 -2.612243 -2.646475 31 6 0 -0.335038 -2.828303 0.539863 32 1 0 -0.288304 -3.602994 1.307841 33 6 0 0.445889 -2.997504 -0.549873 34 6 0 1.303697 -4.223499 -0.697826 35 1 0 2.323488 -3.983470 -1.024766 36 1 0 1.361586 -4.802424 0.227763 37 1 0 0.888555 -4.878067 -1.472571 38 6 0 -1.340268 -1.742260 0.780191 39 1 0 -1.342494 -1.484249 1.845675 40 1 0 -1.082645 -0.828183 0.238859 41 6 0 -2.780558 -2.120717 0.358667 42 1 0 -2.773184 -2.401778 -0.698584 43 1 0 -3.108578 -3.001368 0.921627 44 6 0 -3.718643 -0.957501 0.586777 45 6 0 -3.937371 -0.092299 -0.416323 46 1 0 -3.468073 -0.292097 -1.378372 47 6 0 -4.292745 -0.846224 1.968508 48 1 0 -4.994691 -1.667492 2.151605 49 1 0 -3.507587 -0.933916 2.727163 50 1 0 -4.819369 0.090821 2.147764 51 6 0 -4.732178 1.160542 -0.362698 52 1 0 -5.375722 1.273077 -1.234804 53 1 0 -5.333850 1.260203 0.537483 54 17 0 -3.632703 2.614229 -0.397981 55 7 0 2.983330 5.235461 -0.230574 56 1 0 3.539505 5.628385 0.522747 57 1 0 3.405759 5.559047 -1.094755 58 1 0 2.070697 5.674709 -0.173169 59 1 0 2.727922 2.909758 0.718407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2416822 0.1638917 0.1161413 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2085.5976430050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000152 0.000069 0.000089 Rot= 1.000000 -0.000008 0.000020 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) = -1298.97293333 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 0.11875781D+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 0.000220055 -0.000060614 0.000079979 2 6 -0.000056213 -0.000123212 0.000282991 3 6 -0.000823319 0.000422923 -0.000335926 4 6 -0.000697041 -0.000161222 0.000258613 5 6 -0.000237865 -0.000327175 0.000149335 6 6 0.000103365 -0.000610701 -0.000088028 7 1 0.000113410 -0.000113649 0.000027080 8 1 0.000499738 -0.000100088 0.000001852 9 1 -0.000106457 0.000439045 -0.000437675 10 1 0.000049926 0.000016454 -0.000028075 11 1 -0.000134043 0.000022937 -0.000027003 12 1 -0.000484239 0.000115097 0.000023327 13 6 0.001805176 0.000664311 0.000177324 14 1 -0.000291127 -0.000546071 -0.000164781 15 1 -0.000031386 0.000034558 -0.000220537 16 1 -0.001207237 0.000089312 0.000033036 17 6 0.000687434 -0.000204965 0.000633957 18 1 -0.000041720 0.000020371 -0.000057355 19 1 -0.000201242 -0.000387479 0.000103330 20 1 -0.000293292 0.000345579 -0.000492972 21 6 -0.000527226 0.000545315 0.000726952 22 1 -0.000309011 -0.000606048 0.000176802 23 1 0.000693026 -0.000095830 -0.000779108 24 1 0.000001130 -0.000008655 -0.000233623 25 6 -0.000628737 0.000629013 -0.000404305 26 1 0.000187073 -0.000299062 0.000342022 27 1 0.000380727 -0.000142078 -0.000151336 28 6 -0.000044123 0.000107489 -0.000089383 29 1 -0.000144311 0.000053694 -0.000008471 30 1 -0.000012343 -0.000034082 -0.000054138 31 6 0.000508090 -0.000480323 0.000838524 32 1 -0.000227591 0.000790791 -0.000949363 33 6 0.000131602 -0.000033532 0.000366767 34 6 0.001020276 0.000146248 0.000087159 35 1 -0.000870202 -0.000239595 0.000374373 36 1 -0.000051216 0.000331617 -0.000683436 37 1 0.000023585 -0.000083870 0.000149345 38 6 0.000115633 0.000062539 0.000122458 39 1 -0.000014350 -0.000005855 -0.000002074 40 1 0.000012645 0.000014523 -0.000016101 41 6 0.000148469 -0.000038639 0.000125878 42 1 -0.000016592 0.000005926 -0.000004775 43 1 -0.000017889 0.000011047 -0.000011375 44 6 0.000068575 -0.000064900 0.000081452 45 6 0.000062425 -0.000093615 0.000058117 46 1 -0.000006376 0.000010601 -0.000005991 47 6 0.000000823 -0.000076133 0.000131778 48 1 0.000049133 0.000080126 0.000000487 49 1 -0.000062466 0.000006483 -0.000057220 50 1 0.000054333 -0.000086912 -0.000018611 51 6 0.000012538 -0.000115829 0.000024137 52 1 -0.000000306 0.000017251 -0.000005178 53 1 0.000002596 0.000012820 -0.000003762 54 17 -0.000119170 -0.000281074 0.000013050 55 7 0.001031134 0.000052438 0.000348801 56 1 -0.000370440 -0.000198547 -0.000552147 57 1 -0.000107589 0.000027412 0.000192514 58 1 -0.000152764 0.000125536 -0.000019336 59 1 0.000304965 0.000418300 -0.000029353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805176 RMS 0.000356508 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 = 0.18124 NET REACTION COORDINATE UP TO THIS POINT = 16.41575 # 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 2.420584 1.234563 -0.571749 2 6 0 1.699308 -0.239772 -0.448432 3 6 0 2.305186 -0.843035 0.726902 4 6 0 1.965968 -0.254674 2.023995 5 6 0 2.684260 1.146864 1.977715 6 6 0 2.215943 1.941507 0.774797 7 1 0 0.678821 0.059664 -0.191069 8 1 0 0.893914 -0.078088 2.124963 9 1 0 2.336797 -0.837741 2.866784 10 1 0 2.434285 1.651454 2.914534 11 1 0 3.768871 1.003264 1.975261 12 1 0 1.150101 2.177212 0.890999 13 6 0 1.672063 2.017553 -1.653002 14 1 0 2.014252 3.055447 -1.599293 15 1 0 1.881503 1.652480 -2.660333 16 1 0 0.588598 2.012576 -1.493381 17 6 0 3.895216 1.124744 -0.953317 18 1 0 4.028758 0.555467 -1.877029 19 1 0 4.285345 2.130007 -1.129050 20 1 0 4.515772 0.666960 -0.179901 21 6 0 3.444486 -1.777540 0.675021 22 1 0 3.052290 -2.779199 0.908871 23 1 0 3.935686 -1.831391 -0.295470 24 1 0 4.167397 -1.550338 1.463250 25 6 0 1.670216 -1.076624 -1.724173 26 1 0 1.575527 -0.422264 -2.592421 27 1 0 2.601331 -1.634124 -1.865016 28 6 0 0.462855 -2.038585 -1.713408 29 1 0 -0.454542 -1.444268 -1.739451 30 1 0 0.483506 -2.612039 -2.646661 31 6 0 -0.331478 -2.825317 0.540968 32 1 0 -0.290027 -3.599756 1.303119 33 6 0 0.448171 -2.995487 -0.549215 34 6 0 1.306589 -4.220743 -0.698099 35 1 0 2.324491 -3.980517 -1.020506 36 1 0 1.362802 -4.800326 0.224711 37 1 0 0.893581 -4.875557 -1.472684 38 6 0 -1.337692 -1.740275 0.781720 39 1 0 -1.340055 -1.482491 1.847303 40 1 0 -1.081572 -0.825584 0.240540 41 6 0 -2.777680 -2.121124 0.360834 42 1 0 -2.770261 -2.403043 -0.696182 43 1 0 -3.104261 -3.001806 0.924618 44 6 0 -3.717354 -0.958965 0.588347 45 6 0 -3.936518 -0.094211 -0.415044 46 1 0 -3.466636 -0.293857 -1.376857 47 6 0 -4.291699 -0.847949 1.969973 48 1 0 -4.992736 -1.669599 2.153613 49 1 0 -3.506526 -0.934813 2.728416 50 1 0 -4.818855 0.088480 2.149039 51 6 0 -4.732228 1.158100 -0.362007 52 1 0 -5.375818 1.269812 -1.234196 53 1 0 -5.333988 1.257656 0.538125 54 17 0 -3.633612 2.612439 -0.397832 55 7 0 2.990270 5.235270 -0.231337 56 1 0 3.554677 5.625407 0.516531 57 1 0 3.402014 5.564291 -1.098257 58 1 0 2.079012 5.674973 -0.161384 59 1 0 2.732460 2.908397 0.718658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2418420 0.1639311 0.1162035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2086.0945540401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000057 0.000082 -0.000024 Rot= 1.000000 -0.000007 0.000011 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) = -1298.97297933 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 0.11750241D+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 -0.000104123 0.000079070 -0.000086861 2 6 -0.000434778 0.000540062 -0.000516420 3 6 -0.000111093 -0.000431162 0.000096278 4 6 -0.000051881 0.000316077 -0.000771077 5 6 -0.000307170 0.000081205 -0.000042494 6 6 -0.000239953 0.000360855 0.000023117 7 1 0.000147558 -0.000039548 0.000001606 8 1 -0.000590524 0.000142052 0.000041731 9 1 0.000300932 -0.000567861 0.000665281 10 1 0.000020599 -0.000006793 0.000028172 11 1 -0.000026621 0.000046469 -0.000010147 12 1 0.000484970 -0.000171694 -0.000008372 13 6 -0.000701537 0.000096821 -0.000390414 14 1 0.000024546 0.000118317 0.000111566 15 1 -0.000048734 -0.000044406 0.000192220 16 1 0.001228098 -0.000149401 0.000016760 17 6 -0.000222068 -0.000340999 -0.000061821 18 1 0.000049178 0.000068597 0.000033017 19 1 0.000153021 0.000330522 -0.000148129 20 1 0.000165287 -0.000217774 0.000308000 21 6 -0.000864057 -0.001023604 -0.000301631 22 1 0.000561307 0.000996671 -0.000198880 23 1 -0.000309402 0.000038873 0.000414929 24 1 0.000207538 -0.000021946 0.000265765 25 6 0.000409670 -0.000156540 -0.000334528 26 1 -0.000034706 -0.000037392 0.000134173 27 1 -0.000677235 0.000272605 0.000176876 28 6 -0.000176787 0.000145407 -0.000076288 29 1 0.000306054 -0.000095533 0.000006817 30 1 0.000016393 -0.000018873 0.000029432 31 6 -0.000227024 0.001165283 -0.001027304 32 1 0.000250450 -0.001213392 0.001334299 33 6 0.000099982 0.000283118 -0.000328708 34 6 -0.000538333 0.000358795 0.000144571 35 1 0.000853085 0.000219963 -0.000341368 36 1 0.000002083 -0.000316890 0.000626981 37 1 -0.000199380 -0.000174499 -0.000365969 38 6 0.000126793 0.000203710 0.000002496 39 1 -0.000000909 -0.000019273 -0.000015330 40 1 -0.000027686 -0.000052865 0.000015673 41 6 0.000156683 0.000000112 0.000133309 42 1 -0.000013690 0.000012022 -0.000010449 43 1 -0.000018084 0.000021200 -0.000020353 44 6 0.000107629 -0.000100434 0.000075206 45 6 0.000065966 -0.000097756 0.000058969 46 1 -0.000012443 0.000016000 -0.000000302 47 6 0.000100451 -0.000119765 0.000035156 48 1 -0.000042134 -0.000021918 -0.000019673 49 1 0.000041314 0.000007141 0.000039400 50 1 -0.000052928 0.000088658 0.000006071 51 6 0.000017077 -0.000131898 0.000023396 52 1 0.000004307 0.000022499 -0.000000217 53 1 0.000000910 0.000020279 -0.000001926 54 17 -0.000134053 -0.000292123 0.000013323 55 7 0.000839825 -0.000069121 0.000166384 56 1 -0.000047810 -0.000078436 -0.000106950 57 1 0.000079564 0.000005446 -0.000126357 58 1 -0.000467074 0.000141236 0.000039052 59 1 -0.000139049 -0.000187168 0.000051944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334299 RMS 0.000338748 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 = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 16.59405 # 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 2.421988 1.235099 -0.572898 2 6 0 1.696784 -0.236269 -0.451686 3 6 0 2.298686 -0.844254 0.725222 4 6 0 1.958853 -0.254672 2.021583 5 6 0 2.679481 1.145761 1.977723 6 6 0 2.215573 1.941526 0.774092 7 1 0 0.677158 0.064628 -0.195364 8 1 0 0.885416 -0.073645 2.119115 9 1 0 2.324554 -0.841822 2.866823 10 1 0 2.427254 1.650330 2.914011 11 1 0 3.763397 1.000831 1.978194 12 1 0 1.151086 2.177277 0.888185 13 6 0 1.678568 2.020513 -1.656151 14 1 0 2.020350 3.058383 -1.597016 15 1 0 1.892775 1.657187 -2.663188 16 1 0 0.598494 2.011994 -1.498756 17 6 0 3.897725 1.121448 -0.949716 18 1 0 4.033301 0.553472 -1.873785 19 1 0 4.292928 2.126189 -1.122901 20 1 0 4.514049 0.659165 -0.173874 21 6 0 3.437304 -1.779604 0.676184 22 1 0 3.051586 -2.777734 0.925358 23 1 0 3.923984 -1.843816 -0.295786 24 1 0 4.164258 -1.542933 1.459811 25 6 0 1.667384 -1.074178 -1.726811 26 1 0 1.571993 -0.420232 -2.594305 27 1 0 2.596026 -1.631462 -1.866686 28 6 0 0.461128 -2.037399 -1.715396 29 1 0 -0.455729 -1.443850 -1.741315 30 1 0 0.482124 -2.611936 -2.647958 31 6 0 -0.328214 -2.822537 0.542094 32 1 0 -0.275154 -3.595443 1.313164 33 6 0 0.449341 -2.992770 -0.550056 34 6 0 1.309093 -4.217475 -0.697652 35 1 0 2.326721 -3.976439 -1.028754 36 1 0 1.371056 -4.793475 0.228952 37 1 0 0.890959 -4.876483 -1.468342 38 6 0 -1.335904 -1.739068 0.782982 39 1 0 -1.337823 -1.480938 1.848409 40 1 0 -1.081193 -0.824537 0.241109 41 6 0 -2.775420 -2.121724 0.362906 42 1 0 -2.768029 -2.404258 -0.693913 43 1 0 -3.100839 -3.002277 0.927420 44 6 0 -3.715886 -0.960346 0.589965 45 6 0 -3.935589 -0.096123 -0.413753 46 1 0 -3.465492 -0.295714 -1.375425 47 6 0 -4.290572 -0.849453 1.971462 48 1 0 -4.991348 -1.671357 2.154854 49 1 0 -3.505681 -0.935833 2.730323 50 1 0 -4.818368 0.086742 2.150230 51 6 0 -4.732141 1.155658 -0.361312 52 1 0 -5.375736 1.266604 -1.233583 53 1 0 -5.334040 1.255239 0.538736 54 17 0 -3.634394 2.610525 -0.397650 55 7 0 2.996375 5.235610 -0.231298 56 1 0 3.573199 5.622040 0.508784 57 1 0 3.400121 5.562386 -1.103436 58 1 0 2.087732 5.682028 -0.150426 59 1 0 2.733139 2.907363 0.720877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2419633 0.1639608 0.1162599 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2086.4036521143 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000200 0.000019 0.000145 Rot= 1.000000 0.000011 0.000018 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) = -1298.97302448 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 0.11528518D+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 0.000329885 -0.000037788 -0.000092651 2 6 0.000301701 -0.000228288 -0.000042944 3 6 -0.000400573 0.000051416 -0.000322487 4 6 -0.000933032 -0.000281461 0.000420953 5 6 -0.000447407 -0.000170660 0.000126405 6 6 0.000339230 -0.000098310 -0.000211606 7 1 -0.000265282 0.000084310 0.000061060 8 1 0.000501451 -0.000186019 0.000021329 9 1 -0.000108440 0.000437034 -0.000474740 10 1 0.000045850 -0.000006345 -0.000012571 11 1 0.000300916 -0.000011102 0.000019100 12 1 -0.000467846 0.000152090 0.000032086 13 6 0.001575052 -0.000066780 -0.000169584 14 1 -0.000093580 0.000049025 -0.000054004 15 1 -0.000087532 0.000030839 0.000240545 16 1 -0.001181360 0.000129418 0.000037260 17 6 0.000386660 -0.000169366 0.000472927 18 1 -0.000009356 -0.000027040 -0.000025205 19 1 -0.000119450 -0.000202686 0.000052583 20 1 -0.000191993 0.000189863 -0.000293755 21 6 0.000120399 -0.000112398 0.000083033 22 1 -0.000118902 -0.000106945 -0.000035085 23 1 -0.000226062 0.000147409 0.000434496 24 1 -0.000178956 0.000023903 -0.000409447 25 6 -0.000674015 0.000300184 0.000221778 26 1 -0.000054692 0.000199475 -0.000359780 27 1 0.000716622 -0.000298048 -0.000081640 28 6 0.000015902 -0.000098296 -0.000016925 29 1 -0.000258875 0.000077913 0.000001301 30 1 0.000016701 0.000036177 0.000001674 31 6 0.000672705 -0.000935173 0.001531801 32 1 -0.000361093 0.001329394 -0.001504514 33 6 0.000118595 0.000013332 0.000090728 34 6 0.000461950 -0.000104982 -0.000415137 35 1 -0.000655508 -0.000239224 0.000239113 36 1 0.000009938 0.000217904 -0.000374192 37 1 0.000302509 0.000372573 0.000464468 38 6 0.000131362 0.000005483 0.000163475 39 1 -0.000028715 0.000010944 -0.000004252 40 1 0.000012565 0.000019782 -0.000035004 41 6 0.000134515 -0.000049775 0.000106799 42 1 -0.000021238 -0.000005487 -0.000026919 43 1 -0.000033944 -0.000013987 -0.000012348 44 6 0.000039758 -0.000041869 0.000089645 45 6 0.000045523 -0.000092445 0.000084147 46 1 0.000002840 0.000002968 -0.000026047 47 6 0.000075925 -0.000067574 0.000053671 48 1 -0.000042598 -0.000037687 -0.000008446 49 1 0.000025615 0.000005916 0.000004040 50 1 -0.000027022 0.000061662 0.000000922 51 6 0.000006651 -0.000119167 0.000042849 52 1 -0.000000497 0.000017407 -0.000006000 53 1 0.000001996 0.000013108 -0.000005154 54 17 -0.000122590 -0.000273947 0.000010896 55 7 0.000031675 0.000482480 -0.000320888 56 1 -0.000111283 0.000001460 0.000106376 57 1 -0.000191525 -0.000144657 0.000181313 58 1 0.000680773 -0.000342211 0.000001120 59 1 0.000008105 0.000106245 -0.000056568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575052 RMS 0.000340603 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 = 0.17837 NET REACTION COORDINATE UP TO THIS POINT = 16.77242 # 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 2.424170 1.235107 -0.573259 2 6 0 1.694698 -0.234530 -0.454207 3 6 0 2.291729 -0.845251 0.724061 4 6 0 1.949830 -0.255132 2.019968 5 6 0 2.673718 1.144087 1.978417 6 6 0 2.216035 1.942126 0.772972 7 1 0 0.674518 0.070454 -0.200645 8 1 0 0.877547 -0.074045 2.116138 9 1 0 2.313840 -0.841629 2.864704 10 1 0 2.419673 1.648723 2.914123 11 1 0 3.758103 0.996592 1.983175 12 1 0 1.150815 2.182248 0.883399 13 6 0 1.685442 2.022554 -1.657592 14 1 0 2.030943 3.059156 -1.600766 15 1 0 1.899097 1.656126 -2.662308 16 1 0 0.601608 2.021993 -1.503917 17 6 0 3.900457 1.117895 -0.946614 18 1 0 4.037638 0.549498 -1.870212 19 1 0 4.298139 2.121346 -1.118912 20 1 0 4.513447 0.654946 -0.169620 21 6 0 3.430386 -1.780769 0.676274 22 1 0 3.048865 -2.777992 0.930458 23 1 0 3.910128 -1.845111 -0.296303 24 1 0 4.160773 -1.536865 1.453479 25 6 0 1.664843 -1.070885 -1.729910 26 1 0 1.563944 -0.415755 -2.597766 27 1 0 2.596877 -1.625152 -1.873413 28 6 0 0.460339 -2.036623 -1.715638 29 1 0 -0.458458 -1.444912 -1.741257 30 1 0 0.481118 -2.612106 -2.647626 31 6 0 -0.323812 -2.819111 0.544386 32 1 0 -0.278023 -3.591617 1.307890 33 6 0 0.451493 -2.990613 -0.549458 34 6 0 1.311107 -4.214790 -0.698924 35 1 0 2.327408 -3.973862 -1.028940 36 1 0 1.374229 -4.791116 0.226537 37 1 0 0.894877 -4.871574 -1.469430 38 6 0 -1.333205 -1.736884 0.784580 39 1 0 -1.335953 -1.477844 1.849818 40 1 0 -1.080150 -0.822208 0.242075 41 6 0 -2.772495 -2.122209 0.364798 42 1 0 -2.765063 -2.405277 -0.691919 43 1 0 -3.096826 -3.002934 0.929751 44 6 0 -3.714563 -0.961791 0.591466 45 6 0 -3.934926 -0.098046 -0.412520 46 1 0 -3.464475 -0.297478 -1.374093 47 6 0 -4.289846 -0.851022 1.972750 48 1 0 -4.989227 -1.674404 2.156186 49 1 0 -3.504892 -0.935273 2.732069 50 1 0 -4.819807 0.084463 2.150633 51 6 0 -4.732376 1.153212 -0.360564 52 1 0 -5.375966 1.263450 -1.232936 53 1 0 -5.334385 1.252804 0.539397 54 17 0 -3.635491 2.608717 -0.397412 55 7 0 3.003339 5.236157 -0.232618 56 1 0 3.591152 5.621300 0.499697 57 1 0 3.392682 5.562228 -1.110959 58 1 0 2.096284 5.680134 -0.135976 59 1 0 2.736443 2.906519 0.720872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2421081 0.1639877 0.1163145 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2086.8311816627 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000020 0.000102 -0.000086 Rot= 1.000000 -0.000012 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) = -1298.97307212 A.U. after 11 cycles NFock= 11 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 0.11145503D+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 0.000002810 -0.000083299 0.000099033 2 6 -0.000321330 0.000290091 0.000099383 3 6 -0.000757996 0.000185086 -0.000148748 4 6 -0.000116148 0.000055755 -0.000352904 5 6 -0.000238109 -0.000047847 -0.000090027 6 6 -0.000279013 -0.000150965 0.000191881 7 1 0.000325578 -0.000167287 -0.000001184 8 1 -0.000256882 0.000095231 0.000021101 9 1 0.000131670 -0.000107370 0.000182921 10 1 0.000014660 0.000047531 -0.000006767 11 1 -0.000229309 0.000036116 -0.000063555 12 1 0.000320727 -0.000134092 0.000028454 13 6 -0.000571655 0.000295788 0.000193633 14 1 0.000111284 0.000095123 0.000036481 15 1 0.000061016 -0.000116534 -0.000570198 16 1 0.000876009 -0.000186743 0.000045685 17 6 0.000097608 -0.000152996 0.000147321 18 1 -0.000075536 -0.000018753 -0.000023045 19 1 -0.000014431 0.000062217 0.000003566 20 1 0.000059841 -0.000036626 0.000080012 21 6 -0.000680593 0.000679683 0.000523692 22 1 -0.000264941 -0.000563629 0.000253370 23 1 0.000765899 -0.000208349 -0.000979605 24 1 0.000069757 -0.000022170 0.000064558 25 6 -0.000011571 0.000290632 -0.000631302 26 1 0.000150109 -0.000354574 0.000468398 27 1 -0.000394139 0.000162167 0.000023172 28 6 -0.000088020 0.000150898 -0.000101618 29 1 0.000146946 -0.000048364 0.000033370 30 1 0.000020272 0.000004468 0.000033759 31 6 -0.000258040 0.001348509 -0.001490454 32 1 0.000323743 -0.001310845 0.001458919 33 6 0.000103032 0.000278430 0.000027997 34 6 0.000252715 0.000476057 0.000565764 35 1 0.000277765 0.000137679 -0.000073200 36 1 -0.000067196 -0.000102351 0.000028423 37 1 -0.000364193 -0.000482199 -0.000440097 38 6 0.000145735 0.000161428 0.000011745 39 1 -0.000000334 -0.000027085 -0.000002248 40 1 -0.000006861 -0.000021148 0.000005684 41 6 0.000169883 0.000013352 0.000147207 42 1 0.000000892 0.000012550 -0.000002964 43 1 0.000000248 0.000012228 -0.000007356 44 6 0.000091169 -0.000058244 0.000081101 45 6 0.000061762 -0.000095851 0.000056579 46 1 -0.000003574 0.000011925 -0.000005109 47 6 -0.000000959 -0.000057472 0.000135155 48 1 0.000055498 0.000080123 0.000006222 49 1 -0.000080239 0.000007062 -0.000074922 50 1 0.000077914 -0.000116634 -0.000023575 51 6 0.000011955 -0.000117102 0.000023903 52 1 -0.000000619 0.000012764 -0.000001796 53 1 0.000000066 0.000008923 -0.000002215 54 17 -0.000127577 -0.000282603 0.000012425 55 7 0.000677028 -0.000149433 0.000276740 56 1 -0.000101699 -0.000058629 -0.000209614 57 1 -0.000036808 0.000115271 -0.000012616 58 1 -0.000129918 0.000091568 -0.000084639 59 1 0.000074100 0.000060543 0.000032104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490454 RMS 0.000319857 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 = 0.17794 NET REACTION COORDINATE UP TO THIS POINT = 16.95036 # 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 2.425327 1.234587 -0.573319 2 6 0 1.691851 -0.232631 -0.456426 3 6 0 2.286051 -0.844164 0.721045 4 6 0 1.943857 -0.255037 2.017589 5 6 0 2.668857 1.142876 1.978457 6 6 0 2.215301 1.941591 0.772866 7 1 0 0.672721 0.073393 -0.203617 8 1 0 0.871297 -0.072617 2.112449 9 1 0 2.306249 -0.842150 2.862130 10 1 0 2.413460 1.648439 2.913368 11 1 0 3.752371 0.993996 1.984932 12 1 0 1.151202 2.183057 0.881526 13 6 0 1.691322 2.024715 -1.659622 14 1 0 2.040330 3.061155 -1.598914 15 1 0 1.908092 1.659989 -2.665653 16 1 0 0.610171 2.023613 -1.507093 17 6 0 3.902310 1.114365 -0.942889 18 1 0 4.039881 0.545914 -1.866421 19 1 0 4.302674 2.116943 -1.113017 20 1 0 4.512227 0.648650 -0.164827 21 6 0 3.424406 -1.780977 0.676628 22 1 0 3.039688 -2.774725 0.959606 23 1 0 3.902446 -1.869132 -0.299920 24 1 0 4.160807 -1.523459 1.444552 25 6 0 1.661653 -1.068078 -1.732692 26 1 0 1.559773 -0.412890 -2.598984 27 1 0 2.593798 -1.620798 -1.878110 28 6 0 0.458820 -2.035537 -1.717285 29 1 0 -0.460737 -1.445303 -1.741702 30 1 0 0.479819 -2.611416 -2.648801 31 6 0 -0.321283 -2.816261 0.544306 32 1 0 -0.264010 -3.587217 1.317255 33 6 0 0.453122 -2.988080 -0.549948 34 6 0 1.313958 -4.211741 -0.698146 35 1 0 2.329445 -3.970294 -1.032219 36 1 0 1.378965 -4.786398 0.227811 37 1 0 0.893691 -4.872424 -1.466050 38 6 0 -1.331441 -1.735398 0.785460 39 1 0 -1.333472 -1.476512 1.850705 40 1 0 -1.079787 -0.820544 0.242583 41 6 0 -2.770265 -2.122514 0.366712 42 1 0 -2.762643 -2.406231 -0.689825 43 1 0 -3.093027 -3.003348 0.932359 44 6 0 -3.713427 -0.963015 0.592873 45 6 0 -3.934067 -0.099727 -0.411411 46 1 0 -3.463091 -0.299049 -1.372770 47 6 0 -4.288969 -0.852521 1.974011 48 1 0 -4.987113 -1.676629 2.158065 49 1 0 -3.503949 -0.935507 2.733143 50 1 0 -4.819817 0.082191 2.151571 51 6 0 -4.732326 1.151014 -0.359981 52 1 0 -5.375990 1.260474 -1.232400 53 1 0 -5.334455 1.250451 0.539932 54 17 0 -3.636164 2.607005 -0.397288 55 7 0 3.009903 5.235479 -0.233267 56 1 0 3.608939 5.618199 0.491773 57 1 0 3.382683 5.570159 -1.116402 58 1 0 2.103101 5.675685 -0.118550 59 1 0 2.738248 2.904862 0.722477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2422809 0.1640214 0.1163776 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2087.2697181237 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000144 -0.000010 0.000189 Rot= 1.000000 0.000009 0.000014 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) = -1298.97309708 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 0.10993146D+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 0.000128670 0.000173573 -0.000096832 2 6 -0.000150596 0.000290791 -0.000620459 3 6 0.000182380 -0.000580389 0.000059022 4 6 -0.000490025 0.000305415 -0.000482827 5 6 -0.000434127 -0.000036082 0.000141066 6 6 0.000281343 0.000064585 -0.000218930 7 1 -0.000213479 0.000105070 0.000025465 8 1 -0.000032779 -0.000026646 0.000046938 9 1 0.000164900 -0.000310110 0.000325693 10 1 0.000050070 -0.000037830 0.000001832 11 1 0.000210416 0.000003055 0.000025900 12 1 -0.000280375 0.000074858 -0.000007097 13 6 0.001704974 0.000500597 -0.000207629 14 1 -0.000329753 -0.000544619 -0.000066710 15 1 -0.000136244 0.000068394 0.000248687 16 1 -0.000944481 0.000088320 0.000013922 17 6 0.000093949 -0.000459886 0.000293362 18 1 -0.000025363 0.000057770 -0.000029693 19 1 0.000033245 0.000127199 -0.000043232 20 1 0.000006053 0.000054069 -0.000022499 21 6 -0.000510094 -0.002364143 -0.000458374 22 1 0.001081001 0.002099454 -0.000744558 23 1 -0.001116841 0.000301768 0.001700496 24 1 -0.000045381 -0.000084552 -0.000102561 25 6 0.000010098 0.000027994 -0.000110255 26 1 -0.000053033 0.000088279 -0.000110807 27 1 -0.000128223 0.000037792 0.000105813 28 6 -0.000135054 0.000077696 -0.000042034 29 1 0.000029857 -0.000010302 -0.000039002 30 1 -0.000019901 -0.000043345 -0.000060679 31 6 0.000692559 -0.001104282 0.001819216 32 1 -0.000363311 0.001382013 -0.001566573 33 6 0.000117899 -0.000001504 -0.000088804 34 6 -0.000052177 0.000025849 -0.000696612 35 1 -0.000149375 -0.000103480 0.000055124 36 1 0.000068752 -0.000095268 0.000287808 37 1 0.000274260 0.000375985 0.000339088 38 6 0.000067536 0.000081472 0.000099771 39 1 -0.000011825 -0.000004823 -0.000018613 40 1 -0.000009300 -0.000012750 -0.000006452 41 6 0.000123919 -0.000033902 0.000093454 42 1 -0.000035783 0.000002378 -0.000005856 43 1 -0.000029725 0.000018609 -0.000015406 44 6 0.000063903 -0.000083993 0.000071172 45 6 0.000048701 -0.000086011 0.000055228 46 1 -0.000012260 0.000013711 0.000002243 47 6 0.000074792 -0.000110672 0.000064413 48 1 -0.000011162 0.000016344 -0.000014553 49 1 0.000013126 0.000004026 0.000013911 50 1 -0.000027747 0.000042284 0.000002734 51 6 0.000003303 -0.000126002 0.000028308 52 1 0.000005683 0.000024127 -0.000004166 53 1 0.000007469 0.000019413 -0.000005909 54 17 -0.000138977 -0.000275291 0.000012320 55 7 0.001024838 0.000219295 -0.000097745 56 1 -0.000307984 -0.000180352 -0.000474660 57 1 -0.000165672 -0.000145014 0.000537526 58 1 -0.000159044 0.000099363 0.000003429 59 1 -0.000043608 -0.000010300 -0.000014415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364143 RMS 0.000452581 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 = 0.17898 NET REACTION COORDINATE UP TO THIS POINT = 17.12934 # 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 2.426910 1.235084 -0.573888 2 6 0 1.689773 -0.229877 -0.459320 3 6 0 2.279243 -0.847093 0.720708 4 6 0 1.936733 -0.254852 2.015719 5 6 0 2.664340 1.141831 1.978460 6 6 0 2.215096 1.941763 0.771963 7 1 0 0.670577 0.078911 -0.208469 8 1 0 0.863930 -0.069330 2.108564 9 1 0 2.294950 -0.845357 2.862199 10 1 0 2.407912 1.647499 2.912933 11 1 0 3.747750 0.990944 1.987222 12 1 0 1.150608 2.185793 0.877614 13 6 0 1.698647 2.027356 -1.662393 14 1 0 2.045465 3.062448 -1.599469 15 1 0 1.919835 1.664969 -2.668749 16 1 0 0.613948 2.026810 -1.517353 17 6 0 3.904531 1.111417 -0.939772 18 1 0 4.041506 0.545960 -1.865251 19 1 0 4.308539 2.113893 -1.105474 20 1 0 4.511724 0.641765 -0.161843 21 6 0 3.417096 -1.784393 0.677733 22 1 0 3.045941 -2.775433 0.958240 23 1 0 3.887592 -1.866457 -0.297753 24 1 0 4.155924 -1.521447 1.441820 25 6 0 1.659083 -1.065340 -1.735575 26 1 0 1.556343 -0.410831 -2.601478 27 1 0 2.589966 -1.617700 -1.880578 28 6 0 0.457396 -2.034313 -1.718461 29 1 0 -0.462977 -1.445543 -1.742987 30 1 0 0.478026 -2.611751 -2.649305 31 6 0 -0.316766 -2.813005 0.546781 32 1 0 -0.264252 -3.583011 1.313904 33 6 0 0.454973 -2.985772 -0.549811 34 6 0 1.316079 -4.209048 -0.698343 35 1 0 2.330355 -3.967452 -1.034333 36 1 0 1.384920 -4.781325 0.230113 37 1 0 0.895342 -4.871125 -1.463684 38 6 0 -1.329117 -1.733522 0.786774 39 1 0 -1.331693 -1.473872 1.851828 40 1 0 -1.079051 -0.818593 0.243330 41 6 0 -2.767726 -2.123039 0.368542 42 1 0 -2.760451 -2.407612 -0.687735 43 1 0 -3.089407 -3.003628 0.935150 44 6 0 -3.712112 -0.964334 0.594240 45 6 0 -3.933393 -0.101472 -0.410286 46 1 0 -3.462134 -0.300638 -1.371515 47 6 0 -4.287756 -0.853924 1.975353 48 1 0 -4.986256 -1.677540 2.159300 49 1 0 -3.503004 -0.937421 2.734534 50 1 0 -4.818134 0.080866 2.153024 51 6 0 -4.732460 1.148795 -0.359331 52 1 0 -5.376166 1.257588 -1.231799 53 1 0 -5.334593 1.248252 0.540562 54 17 0 -3.637133 2.605380 -0.397211 55 7 0 3.015390 5.235682 -0.233629 56 1 0 3.629519 5.615906 0.479735 57 1 0 3.371202 5.573246 -1.122620 58 1 0 2.110811 5.678045 -0.100033 59 1 0 2.740193 2.903971 0.723361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2423812 0.1640536 0.1164289 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2087.5942318223 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000061 0.000116 -0.000042 Rot= 1.000000 -0.000009 0.000005 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) = -1298.97314873 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 0.10755636D+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 0.000056942 -0.000156797 -0.000160881 2 6 0.000155409 -0.000184412 0.000211896 3 6 -0.000852866 0.000370705 -0.000400917 4 6 -0.000666178 -0.000517059 0.000621841 5 6 -0.000286990 -0.000270698 0.000088462 6 6 -0.000112369 0.000240819 -0.000159645 7 1 0.000020797 -0.000027681 0.000051308 8 1 0.000306878 -0.000096057 -0.000009125 9 1 -0.000148975 0.000560018 -0.000555708 10 1 0.000026619 -0.000012885 0.000027564 11 1 0.000094801 0.000028604 0.000016491 12 1 0.000120650 -0.000036331 0.000026799 13 6 -0.000373458 -0.000417327 -0.000578800 14 1 0.000170200 0.000550775 0.000130207 15 1 -0.000085750 -0.000012710 0.000518740 16 1 0.000646913 -0.000037203 0.000026917 17 6 0.000225631 -0.000040987 0.000223782 18 1 0.000108424 0.000041575 0.000031855 19 1 -0.000103984 -0.000200170 -0.000057747 20 1 -0.000077267 0.000006512 -0.000078398 21 6 0.000161143 0.001974474 0.000245043 22 1 -0.000991901 -0.001876194 0.000685982 23 1 0.000802644 -0.000144401 -0.001033136 24 1 -0.000114498 -0.000000442 -0.000173295 25 6 -0.000592314 0.000136137 0.000429013 26 1 -0.000095097 0.000343663 -0.000445292 27 1 0.000673629 -0.000325017 -0.000094377 28 6 -0.000070568 -0.000088752 0.000030064 29 1 -0.000033776 0.000003061 0.000046331 30 1 0.000038552 0.000048482 0.000078654 31 6 -0.000155259 0.001050372 -0.000980585 32 1 0.000213428 -0.000820965 0.000912069 33 6 0.000065702 0.000299594 -0.000042344 34 6 0.000051183 -0.000088224 0.000435025 35 1 0.000119747 0.000015824 -0.000121915 36 1 -0.000090530 0.000155465 -0.000393435 37 1 0.000046296 0.000057783 0.000084224 38 6 0.000200162 0.000129214 0.000064657 39 1 -0.000018538 -0.000003846 0.000001648 40 1 0.000002394 -0.000028281 -0.000002635 41 6 0.000174255 -0.000016069 0.000132264 42 1 0.000002220 -0.000000536 -0.000022475 43 1 -0.000021422 0.000000435 -0.000015801 44 6 0.000094817 -0.000074925 0.000082873 45 6 0.000060491 -0.000101153 0.000067975 46 1 -0.000004471 0.000008420 -0.000012625 47 6 0.000115527 -0.000100812 0.000002305 48 1 -0.000074785 -0.000074365 -0.000017060 49 1 0.000077741 0.000004498 0.000057132 50 1 -0.000073743 0.000133429 0.000011412 51 6 0.000013303 -0.000119190 0.000035906 52 1 -0.000000084 0.000014134 -0.000001716 53 1 -0.000003262 0.000012998 -0.000000256 54 17 -0.000138924 -0.000284791 0.000011856 55 7 0.000034007 0.000686323 -0.000149168 56 1 -0.000285954 -0.000127212 -0.000218065 57 1 -0.000170043 -0.000200057 0.000407463 58 1 0.000814712 -0.000366899 -0.000066181 59 1 -0.000052210 -0.000020863 -0.000006176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974474 RMS 0.000365066 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 = 0.17365 NET REACTION COORDINATE UP TO THIS POINT = 17.30300 # 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 2.428629 1.234699 -0.574823 2 6 0 1.687618 -0.228528 -0.461397 3 6 0 2.273513 -0.846213 0.718043 4 6 0 1.929143 -0.256012 2.014056 5 6 0 2.658787 1.139703 1.979178 6 6 0 2.215439 1.942217 0.770786 7 1 0 0.668642 0.083469 -0.212204 8 1 0 0.857147 -0.071068 2.105728 9 1 0 2.286989 -0.844111 2.859105 10 1 0 2.399680 1.645007 2.913188 11 1 0 3.742247 0.987564 1.992705 12 1 0 1.151509 2.188320 0.873750 13 6 0 1.703807 2.029123 -1.663732 14 1 0 2.054952 3.064246 -1.599769 15 1 0 1.924025 1.663438 -2.667006 16 1 0 0.621333 2.032286 -1.517605 17 6 0 3.907089 1.107736 -0.936756 18 1 0 4.047796 0.541937 -1.861339 19 1 0 4.313222 2.108495 -1.102335 20 1 0 4.510261 0.637072 -0.156505 21 6 0 3.411682 -1.783555 0.676861 22 1 0 3.036342 -2.773222 0.980245 23 1 0 3.878831 -1.881923 -0.301569 24 1 0 4.155295 -1.509813 1.432179 25 6 0 1.656612 -1.062774 -1.737888 26 1 0 1.545777 -0.405347 -2.604276 27 1 0 2.592190 -1.611034 -1.888292 28 6 0 0.456793 -2.034334 -1.718708 29 1 0 -0.464219 -1.446674 -1.742894 30 1 0 0.477870 -2.612111 -2.649052 31 6 0 -0.314477 -2.809873 0.547248 32 1 0 -0.255562 -3.578737 1.319362 33 6 0 0.456318 -2.983626 -0.549680 34 6 0 1.318533 -4.206142 -0.697925 35 1 0 2.332421 -3.963270 -1.036788 36 1 0 1.388223 -4.778962 0.228475 37 1 0 0.898612 -4.866809 -1.463049 38 6 0 -1.327310 -1.731628 0.787709 39 1 0 -1.329663 -1.471310 1.852587 40 1 0 -1.078585 -0.816894 0.243432 41 6 0 -2.765454 -2.123347 0.370344 42 1 0 -2.758044 -2.408785 -0.685733 43 1 0 -3.085780 -3.003920 0.937732 44 6 0 -3.710853 -0.965506 0.595591 45 6 0 -3.932686 -0.103169 -0.409237 46 1 0 -3.461297 -0.302340 -1.370387 47 6 0 -4.286947 -0.855241 1.976542 48 1 0 -4.985052 -1.679611 2.159975 49 1 0 -3.502335 -0.937963 2.736317 50 1 0 -4.818462 0.079359 2.153809 51 6 0 -4.732520 1.146611 -0.358706 52 1 0 -5.376314 1.254664 -1.231199 53 1 0 -5.334747 1.245994 0.541148 54 17 0 -3.637961 2.603699 -0.397060 55 7 0 3.021629 5.236182 -0.233726 56 1 0 3.653567 5.614863 0.464843 57 1 0 3.358067 5.570286 -1.131244 58 1 0 2.121304 5.679739 -0.079358 59 1 0 2.742165 2.903119 0.724057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425489 0.1640786 0.1164825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2088.0215722019 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000128 0.000039 0.000075 Rot= 1.000000 0.000003 0.000007 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) = -1298.97318780 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10123508D+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 0.000225039 0.000042283 0.000198539 2 6 -0.000451088 0.000521365 -0.000364054 3 6 -0.000148437 -0.000259620 0.000198636 4 6 -0.000198002 0.000498485 -0.000953702 5 6 -0.000371116 0.000185751 -0.000169974 6 6 0.000008115 -0.000542627 0.000277800 7 1 0.000159654 -0.000121177 -0.000029638 8 1 -0.000280068 0.000091743 0.000043037 9 1 0.000276030 -0.000568629 0.000616083 10 1 0.000016011 0.000071560 -0.000043173 11 1 -0.000090533 -0.000014413 -0.000066605 12 1 -0.000096266 0.000007763 0.000032775 13 6 0.001030993 0.000535954 0.000547115 14 1 -0.000110358 -0.000380483 -0.000127564 15 1 0.000106703 -0.000077055 -0.000747436 16 1 -0.000695249 0.000001008 0.000065742 17 6 0.000000731 -0.000416467 0.000247367 18 1 -0.000114734 -0.000075988 -0.000035853 19 1 0.000103972 0.000308198 0.000013660 20 1 0.000025910 0.000060052 -0.000030375 21 6 -0.000834221 -0.001621860 0.000128692 22 1 0.000764685 0.001533756 -0.000583587 23 1 -0.000320441 -0.000005656 0.000602626 24 1 0.000044381 -0.000061598 0.000040142 25 6 0.000263282 0.000577783 -0.001434500 26 1 0.000345200 -0.000839689 0.001037791 27 1 -0.000965356 0.000451363 0.000132124 28 6 0.000081383 0.000169109 -0.000254013 29 1 -0.000060517 0.000039602 -0.000007459 30 1 -0.000007574 -0.000028614 -0.000046161 31 6 0.000455878 -0.000414266 0.000842258 32 1 -0.000146865 0.000520578 -0.000578849 33 6 0.000216153 -0.000069946 0.000147367 34 6 0.000738121 0.000941162 -0.000220878 35 1 -0.000298203 -0.000081333 0.000271029 36 1 0.000048079 -0.000202413 0.000415237 37 1 -0.000387630 -0.000508918 -0.000470955 38 6 0.000046414 0.000133308 0.000050747 39 1 -0.000007688 -0.000020501 -0.000011705 40 1 -0.000011179 0.000020637 -0.000019835 41 6 0.000137477 -0.000015563 0.000125013 42 1 -0.000019429 0.000015675 -0.000002954 43 1 -0.000021038 0.000005356 -0.000014798 44 6 0.000049058 -0.000046301 0.000084880 45 6 0.000042710 -0.000088867 0.000073849 46 1 0.000003845 0.000007699 -0.000020386 47 6 0.000017865 -0.000052752 0.000115610 48 1 0.000025343 0.000041901 0.000003168 49 1 -0.000047291 0.000007395 -0.000060628 50 1 0.000039803 -0.000055757 -0.000013751 51 6 0.000000729 -0.000123236 0.000036900 52 1 0.000001862 0.000022592 -0.000005248 53 1 0.000005000 0.000015219 -0.000006419 54 17 -0.000141102 -0.000274800 0.000009573 55 7 0.000321207 0.000352249 0.000087201 56 1 -0.000401366 -0.000140065 -0.000278354 57 1 -0.000215028 -0.000035360 0.000293325 58 1 0.000687285 -0.000184441 -0.000138398 59 1 0.000151859 0.000148849 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621860 RMS 0.000377474 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 = 0.17662 NET REACTION COORDINATE UP TO THIS POINT = 17.47962 # 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 2.429675 1.234449 -0.574405 2 6 0 1.684836 -0.225535 -0.464448 3 6 0 2.266540 -0.847670 0.716631 4 6 0 1.922270 -0.255605 2.011704 5 6 0 2.654175 1.138797 1.978827 6 6 0 2.214434 1.941415 0.770947 7 1 0 0.666381 0.087374 -0.216748 8 1 0 0.849892 -0.067742 2.101851 9 1 0 2.276614 -0.847346 2.858175 10 1 0 2.395097 1.645369 2.912110 11 1 0 3.737121 0.984001 1.992957 12 1 0 1.150603 2.190243 0.871683 13 6 0 1.710516 2.031018 -1.665458 14 1 0 2.064160 3.064797 -1.600771 15 1 0 1.934241 1.666582 -2.670129 16 1 0 0.625353 2.037502 -1.524508 17 6 0 3.908322 1.104650 -0.933375 18 1 0 4.048825 0.538607 -1.857908 19 1 0 4.318178 2.105155 -1.096889 20 1 0 4.509087 0.631847 -0.152807 21 6 0 3.404086 -1.786435 0.677939 22 1 0 3.036012 -2.772573 0.988923 23 1 0 3.867112 -1.890233 -0.300971 24 1 0 4.151198 -1.504806 1.427553 25 6 0 1.653380 -1.059317 -1.741553 26 1 0 1.548263 -0.405389 -2.605684 27 1 0 2.585123 -1.608870 -1.889083 28 6 0 0.454960 -2.032131 -1.721148 29 1 0 -0.468307 -1.446960 -1.744272 30 1 0 0.475902 -2.611476 -2.650618 31 6 0 -0.309123 -2.806013 0.549453 32 1 0 -0.249694 -3.573370 1.320588 33 6 0 0.459191 -2.980486 -0.549758 34 6 0 1.321309 -4.202880 -0.698050 35 1 0 2.333184 -3.962200 -1.040307 36 1 0 1.395389 -4.770935 0.232746 37 1 0 0.894516 -4.870344 -1.457915 38 6 0 -1.324735 -1.729519 0.788966 39 1 0 -1.327556 -1.468558 1.853671 40 1 0 -1.078095 -0.814513 0.244006 41 6 0 -2.762599 -2.123808 0.372259 42 1 0 -2.755294 -2.409561 -0.683721 43 1 0 -3.081788 -3.004505 0.940065 44 6 0 -3.709531 -0.966916 0.597107 45 6 0 -3.931982 -0.105084 -0.408020 46 1 0 -3.460109 -0.303953 -1.369051 47 6 0 -4.286117 -0.856735 1.977857 48 1 0 -4.983486 -1.681631 2.161511 49 1 0 -3.501548 -0.938429 2.737675 50 1 0 -4.818422 0.077433 2.154613 51 6 0 -4.732757 1.144154 -0.358030 52 1 0 -5.376560 1.251572 -1.230601 53 1 0 -5.335059 1.243637 0.541750 54 17 0 -3.639002 2.601751 -0.397005 55 7 0 3.029328 5.235740 -0.234483 56 1 0 3.664540 5.616016 0.458543 57 1 0 3.354306 5.574213 -1.134352 58 1 0 2.129533 5.673481 -0.070525 59 1 0 2.744618 2.901351 0.725776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427180 0.1641129 0.1165501 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2088.4939410962 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000063 0.000013 0.000044 Rot= 1.000000 0.000009 0.000011 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) = -1298.97324067 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 0.10209449D+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 -0.000104288 0.000021672 -0.000134800 2 6 0.000078014 -0.000150857 -0.000009559 3 6 -0.000436885 -0.000059379 -0.000354921 4 6 -0.000512618 -0.000210587 0.000284518 5 6 -0.000221837 -0.000343460 0.000225377 6 6 0.000103857 0.000478405 -0.000275306 7 1 -0.000153947 0.000084716 0.000075172 8 1 0.000156038 -0.000035142 -0.000003340 9 1 -0.000060817 0.000272696 -0.000275162 10 1 0.000022880 -0.000061383 0.000037747 11 1 0.000012479 0.000050209 0.000024164 12 1 0.000108071 -0.000031664 -0.000007113 13 6 -0.000069170 0.000352090 -0.000411477 14 1 -0.000079770 -0.000084947 0.000030460 15 1 -0.000131406 0.000026255 0.000255169 16 1 0.000613569 -0.000078507 -0.000016649 17 6 0.000362233 -0.000043081 0.000170970 18 1 -0.000045764 0.000037520 -0.000034793 19 1 -0.000166657 -0.000203703 0.000003883 20 1 0.000065963 -0.000024582 0.000083714 21 6 -0.000100697 0.000219785 -0.000147398 22 1 -0.000142613 -0.000190599 0.000124693 23 1 0.000001922 0.000026995 0.000098463 24 1 -0.000102222 -0.000059870 -0.000090495 25 6 -0.000445045 -0.000451135 0.001256044 26 1 -0.000380234 0.000965766 -0.001195833 27 1 0.000894046 -0.000476032 -0.000066100 28 6 -0.000394916 0.000013054 0.000203872 29 1 0.000269057 -0.000112669 -0.000005320 30 1 0.000013286 0.000005142 0.000030955 31 6 0.000055350 0.000553075 -0.000395242 32 1 0.000078609 -0.000236218 0.000258232 33 6 -0.000052636 0.000392739 -0.000165961 34 6 -0.000664718 -0.000909965 0.000045644 35 1 0.000253141 0.000040177 -0.000296369 36 1 -0.000050492 0.000167692 -0.000453084 37 1 0.000608336 0.000803859 0.000779341 38 6 0.000184807 0.000105364 0.000055854 39 1 -0.000004665 -0.000007442 -0.000000418 40 1 0.000005539 -0.000057046 0.000021745 41 6 0.000164281 0.000009196 0.000106939 42 1 -0.000004197 -0.000002434 -0.000007624 43 1 0.000001900 0.000004874 0.000000154 44 6 0.000090437 -0.000068379 0.000065728 45 6 0.000052529 -0.000089194 0.000045347 46 1 -0.000007528 0.000007464 0.000008922 47 6 0.000055251 -0.000082117 0.000072321 48 1 0.000012220 0.000025178 0.000001342 49 1 -0.000019626 0.000003333 -0.000011110 50 1 0.000015535 -0.000023133 -0.000006775 51 6 0.000007064 -0.000116563 0.000026834 52 1 0.000000344 0.000002402 -0.000001924 53 1 0.000000165 0.000003064 -0.000000796 54 17 -0.000132637 -0.000261347 0.000012801 55 7 0.000588231 -0.000421335 -0.000603260 56 1 0.000369802 0.000159050 0.000330274 57 1 -0.000011649 -0.000043786 0.000178140 58 1 -0.000568240 0.000296997 0.000066653 59 1 -0.000179683 -0.000192218 -0.000010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256044 RMS 0.000286513 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 = 0.17654 NET REACTION COORDINATE UP TO THIS POINT = 17.65616 # 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 2.431261 1.234860 -0.575334 2 6 0 1.682400 -0.224278 -0.466666 3 6 0 2.259826 -0.848567 0.714443 4 6 0 1.914728 -0.256049 2.009582 5 6 0 2.649020 1.136696 1.979168 6 6 0 2.214395 1.941738 0.769930 7 1 0 0.664004 0.092221 -0.220791 8 1 0 0.842676 -0.066313 2.098168 9 1 0 2.266891 -0.847975 2.855841 10 1 0 2.388474 1.643164 2.912082 11 1 0 3.731403 0.980575 1.996100 12 1 0 1.151066 2.192190 0.868054 13 6 0 1.717415 2.034490 -1.668515 14 1 0 2.070228 3.067449 -1.600187 15 1 0 1.944717 1.671819 -2.672989 16 1 0 0.633701 2.039204 -1.531151 17 6 0 3.911225 1.100993 -0.929620 18 1 0 4.051234 0.536635 -1.855299 19 1 0 4.322687 2.100366 -1.089883 20 1 0 4.508575 0.624871 -0.148167 21 6 0 3.397258 -1.787714 0.677829 22 1 0 3.032197 -2.771185 1.000560 23 1 0 3.856546 -1.899050 -0.301608 24 1 0 4.147280 -1.498772 1.421636 25 6 0 1.651229 -1.057314 -1.743664 26 1 0 1.534902 -0.398814 -2.609593 27 1 0 2.587930 -1.602696 -1.897051 28 6 0 0.454255 -2.032269 -1.721176 29 1 0 -0.467613 -1.447129 -1.744764 30 1 0 0.475181 -2.612102 -2.650290 31 6 0 -0.306229 -2.802046 0.550397 32 1 0 -0.241793 -3.567638 1.324859 33 6 0 0.460248 -2.978022 -0.549634 34 6 0 1.323258 -4.199997 -0.697237 35 1 0 2.335104 -3.957387 -1.042981 36 1 0 1.398359 -4.769291 0.230598 37 1 0 0.900735 -4.862665 -1.457403 38 6 0 -1.322492 -1.727009 0.790022 39 1 0 -1.325173 -1.465506 1.854582 40 1 0 -1.077206 -0.812222 0.244356 41 6 0 -2.759763 -2.123921 0.374113 42 1 0 -2.752295 -2.410653 -0.681606 43 1 0 -3.077032 -3.004703 0.942909 44 6 0 -3.708132 -0.968251 0.598468 45 6 0 -3.931132 -0.106885 -0.406899 46 1 0 -3.458796 -0.305603 -1.367714 47 6 0 -4.284817 -0.858428 1.979163 48 1 0 -4.982281 -1.683076 2.162833 49 1 0 -3.500441 -0.940532 2.738947 50 1 0 -4.816721 0.075679 2.156167 51 6 0 -4.732856 1.141724 -0.357327 52 1 0 -5.376797 1.248238 -1.229914 53 1 0 -5.335234 1.240904 0.542448 54 17 0 -3.640034 2.600029 -0.396749 55 7 0 3.034758 5.235646 -0.235196 56 1 0 3.687968 5.609319 0.447476 57 1 0 3.342616 5.577989 -1.139811 58 1 0 2.139552 5.678779 -0.049995 59 1 0 2.745535 2.900244 0.726707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2428721 0.1641508 0.1166090 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2088.9277421100 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000155 0.000118 0.000028 Rot= 1.000000 -0.000016 0.000006 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) = -1298.97327373 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 0.10874234D+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 0.000298854 -0.000097686 -0.000059303 2 6 -0.000195976 0.000452484 -0.000343172 3 6 -0.000237228 -0.000068372 0.000164214 4 6 -0.000507914 0.000046153 -0.000211359 5 6 -0.000431760 0.000040859 -0.000116259 6 6 -0.000091982 -0.000301797 -0.000008405 7 1 0.000135228 -0.000097156 -0.000043364 8 1 0.000078862 -0.000052504 0.000014033 9 1 0.000042505 -0.000062895 0.000107239 10 1 -0.000001305 0.000002130 0.000013050 11 1 0.000220400 -0.000043029 0.000029023 12 1 -0.000136518 0.000038596 0.000025570 13 6 0.000865851 -0.000570513 -0.000212753 14 1 0.000126932 0.000383957 0.000107936 15 1 -0.000057727 -0.000015343 0.000258806 16 1 -0.000654180 0.000082635 0.000039597 17 6 -0.000281581 -0.000496673 0.000214779 18 1 0.000113261 0.000048137 0.000031551 19 1 0.000193510 0.000290269 -0.000112927 20 1 -0.000039171 0.000049077 -0.000061674 21 6 -0.000286288 0.000055169 0.000044077 22 1 -0.000110560 -0.000141022 0.000033096 23 1 0.000062404 -0.000014400 -0.000050699 24 1 -0.000000449 0.000026659 -0.000014123 25 6 0.000104223 0.001003265 -0.001863411 26 1 0.000503136 -0.001166056 0.001452411 27 1 -0.000911992 0.000491357 0.000100165 28 6 0.000426498 -0.000064560 -0.000308872 29 1 -0.000452314 0.000188053 0.000034021 30 1 0.000004413 -0.000012008 0.000005360 31 6 0.000384286 -0.000217497 0.000709348 32 1 -0.000132682 0.000358132 -0.000435218 33 6 0.000224618 -0.000153791 0.000189318 34 6 0.001235647 0.001583032 -0.000054323 35 1 -0.000434229 -0.000071847 0.000418939 36 1 0.000063011 -0.000277691 0.000539414 37 1 -0.000780076 -0.001041191 -0.000968183 38 6 0.000042497 0.000146702 0.000091659 39 1 -0.000013189 -0.000004414 -0.000014215 40 1 -0.000014566 0.000035244 -0.000025290 41 6 0.000138779 -0.000027947 0.000118382 42 1 -0.000015541 0.000006578 -0.000004103 43 1 -0.000023232 0.000025720 -0.000020517 44 6 0.000073724 -0.000079637 0.000076146 45 6 0.000048555 -0.000086306 0.000058576 46 1 -0.000007692 0.000011421 -0.000007830 47 6 0.000095877 -0.000102722 0.000030513 48 1 -0.000043392 -0.000040485 -0.000020272 49 1 0.000056686 0.000004956 0.000039652 50 1 -0.000064231 0.000099424 0.000010981 51 6 -0.000000048 -0.000117422 0.000029830 52 1 0.000006384 0.000022746 -0.000001183 53 1 0.000005170 0.000016120 -0.000004072 54 17 -0.000158829 -0.000278714 0.000009933 55 7 0.000236264 0.000820359 0.000619597 56 1 -0.000781714 -0.000380705 -0.000786309 57 1 -0.000017968 -0.000068240 0.000276031 58 1 0.000945755 -0.000380755 -0.000139500 59 1 0.000151005 0.000204147 -0.000005910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863411 RMS 0.000383778 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 = 0.17975 NET REACTION COORDINATE UP TO THIS POINT = 17.83591 # 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 2.432839 1.233956 -0.576142 2 6 0 1.680580 -0.220689 -0.470060 3 6 0 2.253832 -0.849115 0.712703 4 6 0 1.906922 -0.257028 2.007644 5 6 0 2.643277 1.134802 1.979657 6 6 0 2.214719 1.941644 0.768692 7 1 0 0.662514 0.097365 -0.225780 8 1 0 0.835077 -0.066858 2.094144 9 1 0 2.256483 -0.849649 2.854662 10 1 0 2.379369 1.640581 2.912109 11 1 0 3.726308 0.976578 2.002149 12 1 0 1.151299 2.195662 0.863776 13 6 0 1.722598 2.035281 -1.668914 14 1 0 2.080421 3.067995 -1.599606 15 1 0 1.947758 1.670091 -2.671529 16 1 0 0.637598 2.046502 -1.532294 17 6 0 3.912612 1.097624 -0.927507 18 1 0 4.056105 0.533060 -1.852423 19 1 0 4.328452 2.096421 -1.087254 20 1 0 4.506638 0.620546 -0.143962 21 6 0 3.390859 -1.788940 0.678512 22 1 0 3.027019 -2.768984 1.019419 23 1 0 3.843752 -1.912810 -0.302712 24 1 0 4.145666 -1.488762 1.413780 25 6 0 1.648112 -1.053460 -1.747488 26 1 0 1.537497 -0.399028 -2.610827 27 1 0 2.581859 -1.599403 -1.898426 28 6 0 0.452860 -2.030593 -1.723071 29 1 0 -0.472817 -1.448686 -1.745621 30 1 0 0.474141 -2.612303 -2.650999 31 6 0 -0.301585 -2.798379 0.552415 32 1 0 -0.237603 -3.562781 1.325157 33 6 0 0.462813 -2.975353 -0.549508 34 6 0 1.326245 -4.196716 -0.697494 35 1 0 2.335520 -3.955129 -1.045647 36 1 0 1.406865 -4.761804 0.235035 37 1 0 0.896230 -4.867689 -1.452385 38 6 0 -1.320158 -1.724855 0.791334 39 1 0 -1.323169 -1.462482 1.855650 40 1 0 -1.076826 -0.809914 0.244885 41 6 0 -2.757088 -2.124285 0.376162 42 1 0 -2.749767 -2.411775 -0.679348 43 1 0 -3.073238 -3.004845 0.945786 44 6 0 -3.706733 -0.969472 0.599968 45 6 0 -3.930535 -0.108716 -0.405759 46 1 0 -3.458025 -0.307274 -1.366505 47 6 0 -4.283837 -0.859734 1.980524 48 1 0 -4.981055 -1.684811 2.163741 49 1 0 -3.499633 -0.941360 2.740707 50 1 0 -4.816513 0.074209 2.157218 51 6 0 -4.733126 1.139387 -0.356704 52 1 0 -5.377140 1.245212 -1.229312 53 1 0 -5.335504 1.238633 0.543055 54 17 0 -3.641117 2.598149 -0.396825 55 7 0 3.041503 5.235885 -0.235231 56 1 0 3.704400 5.604872 0.438854 57 1 0 3.341053 5.576933 -1.142481 58 1 0 2.152125 5.684102 -0.039375 59 1 0 2.749317 2.899053 0.727362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2430395 0.1641762 0.1166713 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2089.3595193108 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000080 -0.000009 0.000140 Rot= 1.000000 0.000015 0.000015 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) = -1298.97331917 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 0.11616505D+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 -0.000039190 0.000051866 0.000210802 2 6 -0.000170209 -0.000171639 0.000130959 3 6 -0.000484636 -0.000002956 -0.000337091 4 6 -0.000256267 0.000011922 -0.000291468 5 6 -0.000032741 0.000020691 -0.000056690 6 6 -0.000033970 -0.000051119 0.000359300 7 1 -0.000001467 -0.000026217 0.000065429 8 1 -0.000099318 0.000080098 0.000007726 9 1 0.000055978 -0.000053680 0.000003208 10 1 0.000038727 0.000098044 -0.000083309 11 1 -0.000442205 0.000083515 -0.000103263 12 1 0.000278113 -0.000082342 0.000016258 13 6 0.000170130 0.000998815 0.000283008 14 1 -0.000173717 -0.000478524 -0.000220028 15 1 0.000156349 -0.000050649 -0.000605318 16 1 0.000140864 -0.000071389 0.000064885 17 6 0.000580280 0.000021527 0.000243276 18 1 -0.000089454 -0.000052972 -0.000028164 19 1 -0.000212471 -0.000263897 0.000075190 20 1 -0.000009435 0.000069792 -0.000116926 21 6 -0.000721166 -0.001024183 0.000429155 22 1 0.000522266 0.001014938 -0.000413312 23 1 -0.000022522 0.000008635 0.000250162 24 1 -0.000098865 -0.000138637 -0.000209790 25 6 -0.000337862 -0.000571148 0.001151061 26 1 -0.000367435 0.000854107 -0.001079154 27 1 0.000673636 -0.000380529 -0.000072399 28 6 -0.000500123 0.000258520 0.000016386 29 1 0.000454529 -0.000170634 -0.000026433 30 1 0.000006728 0.000028734 0.000004525 31 6 0.000027789 0.000737961 -0.000665288 32 1 0.000126593 -0.000558863 0.000602535 33 6 0.000048215 0.000364523 -0.000020125 34 6 -0.000717435 -0.001082499 0.000375523 35 1 0.000378407 0.000038642 -0.000392852 36 1 -0.000136689 0.000332306 -0.000648044 37 1 0.000617282 0.000810639 0.000743300 38 6 0.000192002 0.000163507 0.000007362 39 1 -0.000009417 -0.000014161 0.000011386 40 1 0.000004737 -0.000032414 0.000010799 41 6 0.000170525 0.000005281 0.000106743 42 1 -0.000002777 -0.000000361 -0.000003431 43 1 -0.000016501 -0.000016237 -0.000001262 44 6 0.000075731 -0.000048709 0.000071495 45 6 0.000050149 -0.000093236 0.000069725 46 1 0.000005293 0.000000259 -0.000013275 47 6 0.000050206 -0.000066668 0.000067912 48 1 -0.000001062 0.000002465 0.000003521 49 1 -0.000008187 0.000007434 -0.000013399 50 1 0.000006382 -0.000006336 -0.000006334 51 6 0.000001133 -0.000121873 0.000035447 52 1 -0.000000447 0.000006995 -0.000002714 53 1 -0.000001745 0.000009636 -0.000000679 54 17 -0.000145656 -0.000257156 0.000011553 55 7 0.000242951 0.000129312 0.000238359 56 1 -0.000137507 -0.000076670 -0.000015550 57 1 0.000051953 0.000045228 -0.000226978 58 1 0.000239121 -0.000107248 -0.000030609 59 1 -0.000095594 -0.000182447 0.000016896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151061 RMS 0.000322969 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 = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 18.01293 # 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 2.433665 1.234480 -0.575665 2 6 0 1.677307 -0.220236 -0.472058 3 6 0 2.246365 -0.850197 0.710487 4 6 0 1.899726 -0.256255 2.004838 5 6 0 2.638552 1.134042 1.979219 6 6 0 2.213400 1.941068 0.769227 7 1 0 0.659681 0.100408 -0.229473 8 1 0 0.827898 -0.063137 2.090014 9 1 0 2.246661 -0.850542 2.851677 10 1 0 2.374840 1.641677 2.910612 11 1 0 3.719917 0.974086 2.001274 12 1 0 1.151071 2.196204 0.862485 13 6 0 1.729651 2.038706 -1.671733 14 1 0 2.090475 3.069014 -1.604678 15 1 0 1.958934 1.672853 -2.674773 16 1 0 0.643628 2.053721 -1.539193 17 6 0 3.914736 1.093906 -0.923436 18 1 0 4.058561 0.526691 -1.846717 19 1 0 4.331480 2.090804 -1.084424 20 1 0 4.506089 0.617401 -0.138750 21 6 0 3.383013 -1.791127 0.678576 22 1 0 3.026717 -2.767943 1.024006 23 1 0 3.833961 -1.918430 -0.302542 24 1 0 4.140688 -1.485084 1.408119 25 6 0 1.645600 -1.051689 -1.749867 26 1 0 1.526926 -0.393614 -2.614232 27 1 0 2.582858 -1.594499 -1.905582 28 6 0 0.451651 -2.029963 -1.724387 29 1 0 -0.472580 -1.448151 -1.746747 30 1 0 0.472733 -2.611931 -2.652023 31 6 0 -0.297618 -2.794102 0.553559 32 1 0 -0.225589 -3.556283 1.332343 33 6 0 0.464678 -2.972293 -0.549582 34 6 0 1.328671 -4.193531 -0.696598 35 1 0 2.337855 -3.951684 -1.050644 36 1 0 1.409693 -4.757918 0.233460 37 1 0 0.899816 -4.861603 -1.450326 38 6 0 -1.317672 -1.722300 0.792204 39 1 0 -1.320608 -1.459165 1.856334 40 1 0 -1.076220 -0.807475 0.244776 41 6 0 -2.754093 -2.124643 0.378128 42 1 0 -2.746741 -2.413154 -0.677093 43 1 0 -3.068352 -3.005290 0.948770 44 6 0 -3.705289 -0.971007 0.601437 45 6 0 -3.929670 -0.110734 -0.404540 46 1 0 -3.456683 -0.309139 -1.365114 47 6 0 -4.282759 -0.861664 1.981850 48 1 0 -4.978065 -1.688442 2.165559 49 1 0 -3.498270 -0.940898 2.742195 50 1 0 -4.817751 0.071259 2.157932 51 6 0 -4.733329 1.136698 -0.355925 52 1 0 -5.377455 1.241632 -1.228567 53 1 0 -5.335796 1.235735 0.543805 54 17 0 -3.642368 2.596288 -0.396504 55 7 0 3.049553 5.236021 -0.235545 56 1 0 3.715347 5.606238 0.432812 57 1 0 3.343053 5.575802 -1.145162 58 1 0 2.162092 5.682500 -0.034531 59 1 0 2.749527 2.897238 0.729494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2432126 0.1642109 0.1167324 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2089.8762457700 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000184 0.000102 -0.000084 Rot= 1.000000 0.000004 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) = -1298.97336175 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 0.11907262D+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 0.000128729 -0.000081787 -0.000252416 2 6 -0.000063435 0.000460740 -0.000457599 3 6 -0.000231031 -0.000231982 0.000197941 4 6 -0.000539131 0.000045379 -0.000025694 5 6 -0.000582514 -0.000265754 0.000198973 6 6 0.000202917 0.000147700 -0.000458590 7 1 -0.000039267 0.000009986 -0.000018986 8 1 0.000134426 -0.000044341 0.000019989 9 1 0.000017584 -0.000026786 0.000115351 10 1 0.000042027 -0.000086414 0.000065617 11 1 0.000457463 -0.000072733 0.000103650 12 1 -0.000318978 0.000109678 -0.000018075 13 6 -0.000044776 -0.000422715 -0.000419847 14 1 0.000127298 0.000353779 0.000268091 15 1 -0.000225725 -0.000001361 0.000300176 16 1 0.000516755 -0.000119714 -0.000046654 17 6 -0.000407956 -0.000384189 0.000016223 18 1 -0.000105218 0.000038700 -0.000046113 19 1 0.000182667 0.000411569 -0.000046257 20 1 0.000229290 -0.000139250 0.000342887 21 6 0.000181890 0.000882742 -0.000383161 22 1 -0.000489219 -0.000951436 0.000436749 23 1 0.000064699 0.000032405 -0.000140978 24 1 -0.000043018 0.000023337 0.000041418 25 6 0.000167779 0.000693613 -0.001210316 26 1 0.000278954 -0.000667582 0.000856117 27 1 -0.000610332 0.000307391 0.000110943 28 6 0.000244575 -0.000205431 0.000002978 29 1 -0.000319584 0.000133985 0.000015910 30 1 -0.000005660 -0.000051520 -0.000008803 31 6 0.000518916 -0.000512883 0.001171042 32 1 -0.000276335 0.000854321 -0.001019478 33 6 0.000126029 -0.000052700 -0.000000038 34 6 0.000842717 0.001194972 -0.000682950 35 1 -0.000563434 -0.000150762 0.000425248 36 1 0.000177079 -0.000346435 0.000673058 37 1 -0.000373578 -0.000497578 -0.000467835 38 6 0.000081969 0.000096489 0.000115254 39 1 -0.000011769 -0.000003867 -0.000019530 40 1 -0.000001784 -0.000015974 -0.000009045 41 6 0.000153311 -0.000018451 0.000129320 42 1 -0.000017445 0.000007032 -0.000012925 43 1 -0.000013066 0.000029358 -0.000021824 44 6 0.000066308 -0.000064844 0.000080652 45 6 0.000047720 -0.000086064 0.000054876 46 1 -0.000006701 0.000014103 -0.000003372 47 6 0.000008860 -0.000059192 0.000149345 48 1 0.000058376 0.000085350 -0.000004573 49 1 -0.000076391 0.000010647 -0.000065331 50 1 0.000059974 -0.000105326 -0.000024080 51 6 0.000006504 -0.000115388 0.000025552 52 1 0.000006938 0.000019701 -0.000002548 53 1 0.000005109 0.000012580 -0.000004679 54 17 -0.000169159 -0.000280074 0.000008883 55 7 0.000521625 -0.000771857 -0.000711073 56 1 0.000735354 0.000294151 0.000821808 57 1 0.000012702 0.000050709 -0.000269559 58 1 -0.000878657 0.000413525 0.000129949 59 1 0.000007621 0.000100451 -0.000025675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210316 RMS 0.000353774 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 = 0.17823 NET REACTION COORDINATE UP TO THIS POINT = 18.19115 # 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 2.435221 1.233930 -0.576768 2 6 0 1.675831 -0.216859 -0.474908 3 6 0 2.240963 -0.850978 0.709271 4 6 0 1.892641 -0.257075 2.003575 5 6 0 2.633889 1.131780 1.979582 6 6 0 2.213642 1.941130 0.767931 7 1 0 0.658128 0.105238 -0.234149 8 1 0 0.820819 -0.062026 2.086273 9 1 0 2.235787 -0.852867 2.851973 10 1 0 2.369262 1.639666 2.910571 11 1 0 3.715728 0.969109 2.005105 12 1 0 1.150803 2.199772 0.858278 13 6 0 1.734946 2.040312 -1.673515 14 1 0 2.095292 3.071466 -1.598186 15 1 0 1.966478 1.678166 -2.677395 16 1 0 0.651741 2.051101 -1.542700 17 6 0 3.916460 1.091007 -0.920372 18 1 0 4.059610 0.525882 -1.845064 19 1 0 4.337727 2.088173 -1.076654 20 1 0 4.504751 0.609756 -0.134222 21 6 0 3.377356 -1.792020 0.678777 22 1 0 3.020456 -2.765757 1.043391 23 1 0 3.822034 -1.931987 -0.304000 24 1 0 4.139072 -1.476130 1.400187 25 6 0 1.643325 -1.048156 -1.753017 26 1 0 1.525000 -0.391851 -2.615638 27 1 0 2.579036 -1.590207 -1.908539 28 6 0 0.450997 -2.029058 -1.724836 29 1 0 -0.475449 -1.449373 -1.747221 30 1 0 0.472042 -2.612982 -2.651431 31 6 0 -0.293805 -2.790510 0.555556 32 1 0 -0.226464 -3.551818 1.328903 33 6 0 0.466596 -2.970072 -0.549064 34 6 0 1.330515 -4.190757 -0.697488 35 1 0 2.337246 -3.949653 -1.052228 36 1 0 1.417590 -4.752576 0.236588 37 1 0 0.898061 -4.862889 -1.447843 38 6 0 -1.315435 -1.719924 0.793359 39 1 0 -1.318661 -1.455543 1.857158 40 1 0 -1.075452 -0.805355 0.244931 41 6 0 -2.751459 -2.124814 0.379902 42 1 0 -2.744016 -2.414200 -0.675090 43 1 0 -3.064234 -3.005349 0.951422 44 6 0 -3.704243 -0.972240 0.602647 45 6 0 -3.929055 -0.112353 -0.403556 46 1 0 -3.455427 -0.310483 -1.363901 47 6 0 -4.281990 -0.863225 1.982967 48 1 0 -4.975099 -1.691618 2.167523 49 1 0 -3.497125 -0.939956 2.743171 50 1 0 -4.819175 0.068477 2.158442 51 6 0 -4.733523 1.134596 -0.355428 52 1 0 -5.377660 1.238770 -1.228146 53 1 0 -5.336123 1.233430 0.544245 54 17 0 -3.643358 2.594672 -0.396400 55 7 0 3.053946 5.235490 -0.236975 56 1 0 3.744220 5.590323 0.421991 57 1 0 3.330936 5.577748 -1.152219 58 1 0 2.175245 5.695513 -0.010979 59 1 0 2.751751 2.896240 0.730127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2433697 0.1642348 0.1167896 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2090.2275657845 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000098 0.000002 0.000149 Rot= 1.000000 -0.000005 0.000014 0.000027 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97338003 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 0.12642843D+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 0.000162614 0.000029279 0.000003398 2 6 -0.000063599 -0.000076537 -0.000014537 3 6 -0.000532419 0.000162548 -0.000394620 4 6 -0.000526833 -0.000187089 0.000146667 5 6 -0.000172148 -0.000091822 -0.000047140 6 6 -0.000302026 0.000020699 -0.000029479 7 1 0.000018748 -0.000004643 0.000058463 8 1 0.000219324 -0.000061005 -0.000010338 9 1 -0.000041977 0.000280039 -0.000353200 10 1 -0.000006303 -0.000033408 0.000037013 11 1 -0.000128157 0.000085091 -0.000012436 12 1 0.000318410 -0.000135464 0.000033426 13 6 0.001945741 0.000212442 -0.000144000 14 1 -0.000286106 -0.000278904 -0.000169513 15 1 -0.000008829 0.000067754 0.000368563 16 1 -0.001500997 0.000230292 0.000030968 17 6 0.000500502 -0.000215589 0.000482658 18 1 0.000148707 0.000085934 -0.000002096 19 1 -0.000202750 -0.000377148 -0.000025675 20 1 -0.000232981 0.000247106 -0.000434536 21 6 -0.000778594 -0.001209764 0.000402772 22 1 0.000563432 0.001017856 -0.000479107 23 1 -0.000120088 0.000042856 0.000314174 24 1 0.000041009 -0.000071153 -0.000057746 25 6 -0.000467293 -0.000100684 0.000429628 26 1 -0.000102845 0.000298614 -0.000399396 27 1 0.000442925 -0.000209597 -0.000053451 28 6 -0.000177928 0.000229427 -0.000199276 29 1 0.000121178 -0.000054659 0.000020416 30 1 0.000030959 0.000057269 0.000045253 31 6 -0.000150944 0.001297129 -0.001344104 32 1 0.000272421 -0.001262569 0.001380355 33 6 0.000099007 0.000372031 -0.000039663 34 6 -0.000342097 -0.000659148 0.001077443 35 1 0.000549141 0.000191408 -0.000384317 36 1 -0.000229998 0.000303472 -0.000776307 37 1 0.000149153 0.000163501 0.000244864 38 6 0.000181536 0.000239110 -0.000014835 39 1 -0.000014516 -0.000028934 0.000011340 40 1 -0.000010474 -0.000003758 0.000004308 41 6 0.000182657 0.000009973 0.000142804 42 1 -0.000014448 0.000013320 -0.000003919 43 1 -0.000035206 -0.000003580 -0.000012770 44 6 0.000104770 -0.000079949 0.000079097 45 6 0.000068254 -0.000095014 0.000046419 46 1 -0.000016472 0.000018248 0.000007397 47 6 0.000060075 -0.000091666 0.000137929 48 1 0.000036813 0.000080700 -0.000013800 49 1 -0.000074245 0.000017217 -0.000045299 50 1 0.000038358 -0.000075031 -0.000024768 51 6 -0.000002474 -0.000137095 0.000031844 52 1 0.000004204 0.000026701 -0.000005195 53 1 0.000006963 0.000021953 -0.000009495 54 17 -0.000177050 -0.000284221 0.000010729 55 7 0.000665795 0.001799450 0.001612734 56 1 -0.002101605 -0.000829667 -0.002024931 57 1 -0.000155789 -0.000091816 0.000853767 58 1 0.002012645 -0.000886435 -0.000479613 59 1 0.000031853 0.000014931 -0.000008866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101605 RMS 0.000509235 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 = 0.17869 NET REACTION COORDINATE UP TO THIS POINT = 18.36984 # 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 2.436730 1.233836 -0.577417 2 6 0 1.673557 -0.214937 -0.477620 3 6 0 2.234255 -0.851866 0.707194 4 6 0 1.885000 -0.257601 2.001143 5 6 0 2.627714 1.130203 1.980373 6 6 0 2.214012 1.941681 0.766568 7 1 0 0.656143 0.110622 -0.238442 8 1 0 0.813765 -0.062240 2.082476 9 1 0 2.226717 -0.852826 2.848896 10 1 0 2.358718 1.636344 2.911166 11 1 0 3.709736 0.966642 2.012035 12 1 0 1.151813 2.202937 0.853960 13 6 0 1.741278 2.042127 -1.674840 14 1 0 2.103492 3.071561 -1.601443 15 1 0 1.973236 1.677778 -2.676776 16 1 0 0.653272 2.060262 -1.549560 17 6 0 3.918107 1.088142 -0.918431 18 1 0 4.062441 0.525385 -1.844387 19 1 0 4.340671 2.084620 -1.071915 20 1 0 4.504248 0.605419 -0.132484 21 6 0 3.370543 -1.794061 0.679736 22 1 0 3.020247 -2.764356 1.055716 23 1 0 3.809571 -1.941512 -0.303873 24 1 0 4.136464 -1.468560 1.393520 25 6 0 1.640509 -1.045774 -1.755682 26 1 0 1.519043 -0.388704 -2.618444 27 1 0 2.577991 -1.585882 -1.913317 28 6 0 0.449594 -2.028211 -1.726600 29 1 0 -0.477670 -1.449985 -1.748438 30 1 0 0.471275 -2.612732 -2.652607 31 6 0 -0.290171 -2.786684 0.556408 32 1 0 -0.213870 -3.546120 1.336903 33 6 0 0.468316 -2.967333 -0.549510 34 6 0 1.333230 -4.187802 -0.696081 35 1 0 2.339395 -3.945803 -1.056810 36 1 0 1.421461 -4.748013 0.236701 37 1 0 0.899285 -4.861089 -1.443808 38 6 0 -1.313229 -1.717694 0.794265 39 1 0 -1.316272 -1.452937 1.857958 40 1 0 -1.075056 -0.803090 0.245107 41 6 0 -2.748775 -2.125102 0.381934 42 1 0 -2.741488 -2.415178 -0.672846 43 1 0 -3.060089 -3.005638 0.954237 44 6 0 -3.702775 -0.973614 0.604287 45 6 0 -3.928368 -0.114287 -0.402219 46 1 0 -3.454526 -0.312212 -1.362453 47 6 0 -4.280627 -0.864800 1.984537 48 1 0 -4.973624 -1.692772 2.169211 49 1 0 -3.496266 -0.941454 2.744775 50 1 0 -4.817620 0.066525 2.159802 51 6 0 -4.733874 1.132004 -0.354639 52 1 0 -5.378031 1.235422 -1.227436 53 1 0 -5.336529 1.230886 0.544975 54 17 0 -3.644713 2.592776 -0.396266 55 7 0 3.062745 5.235941 -0.236660 56 1 0 3.743397 5.594462 0.421167 57 1 0 3.340661 5.581933 -1.148513 58 1 0 2.184389 5.688934 -0.015372 59 1 0 2.755681 2.895272 0.730377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2435144 0.1642525 0.1168420 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2090.6483795055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000101 0.000102 0.000024 Rot= 1.000000 0.000010 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) = -1298.97344064 A.U. after 11 cycles NFock= 11 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 0.13299249D+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 -0.000113352 -0.000071035 0.000216012 2 6 -0.000262076 0.000140069 0.000045151 3 6 -0.000414313 -0.000180918 -0.000098105 4 6 -0.000320519 0.000145486 -0.000501956 5 6 -0.000018558 0.000166849 -0.000226194 6 6 0.000000840 -0.000187571 0.000579869 7 1 0.000211671 -0.000149522 0.000010815 8 1 -0.000174219 0.000078563 0.000021270 9 1 0.000125632 -0.000257341 0.000281995 10 1 0.000040548 0.000163717 -0.000113295 11 1 -0.000429371 0.000082695 -0.000144466 12 1 0.000200778 -0.000036733 0.000042385 13 6 -0.001179088 0.000147083 -0.000129615 14 1 0.000188350 0.000337216 -0.000007925 15 1 0.000133043 -0.000072528 -0.000292590 16 1 0.001219511 -0.000199724 0.000100864 17 6 0.000310503 -0.000142075 0.000172042 18 1 0.000106455 0.000001962 0.000052988 19 1 -0.000024015 -0.000046388 -0.000077214 20 1 -0.000085077 -0.000008260 -0.000135489 21 6 -0.000498834 -0.000307163 0.000383790 22 1 0.000182570 0.000487892 -0.000189014 23 1 0.000152648 -0.000005840 0.000054881 24 1 -0.000215669 -0.000152820 -0.000329580 25 6 -0.000091186 0.000161681 -0.000256508 26 1 0.000033462 -0.000055177 0.000065964 27 1 -0.000072653 0.000015774 0.000012652 28 6 -0.000104170 0.000075842 -0.000062660 29 1 0.000090651 -0.000028293 -0.000007227 30 1 -0.000005398 0.000002020 -0.000021386 31 6 0.000487429 -0.000351179 0.000920896 32 1 -0.000229987 0.000667364 -0.000820534 33 6 0.000167775 0.000063204 0.000122137 34 6 0.000387204 0.000488837 -0.000503088 35 1 -0.000350123 -0.000161470 0.000213741 36 1 0.000084037 -0.000100035 0.000277800 37 1 -0.000022037 -0.000031548 -0.000041256 38 6 0.000120149 0.000117223 0.000087791 39 1 -0.000014777 -0.000010108 -0.000010152 40 1 0.000002599 -0.000006105 -0.000009435 41 6 0.000156369 -0.000016541 0.000103151 42 1 -0.000016393 -0.000002309 -0.000018002 43 1 -0.000018686 0.000000804 -0.000012187 44 6 0.000068620 -0.000059941 0.000071583 45 6 0.000040946 -0.000089669 0.000075961 46 1 0.000000197 0.000003184 -0.000016681 47 6 0.000148053 -0.000103301 -0.000034701 48 1 -0.000108009 -0.000119704 -0.000012936 49 1 0.000111335 0.000003739 0.000085432 50 1 -0.000113930 0.000194996 0.000022579 51 6 0.000005312 -0.000115927 0.000031195 52 1 0.000000057 0.000011517 -0.000000411 53 1 -0.000001802 0.000010681 0.000000094 54 17 -0.000170268 -0.000271641 0.000011546 55 7 0.000218923 -0.001277468 -0.001383771 56 1 0.001569366 0.000629833 0.001482738 57 1 0.000234343 0.000026715 -0.000531723 58 1 -0.001620473 0.000608112 0.000402311 59 1 -0.000124395 -0.000214721 0.000038469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620473 RMS 0.000354531 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 = 0.17430 NET REACTION COORDINATE UP TO THIS POINT = 18.54414 # 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 2.437372 1.233375 -0.577329 2 6 0 1.670600 -0.213708 -0.480010 3 6 0 2.226996 -0.853041 0.705201 4 6 0 1.877490 -0.257226 1.998653 5 6 0 2.623258 1.129159 1.979622 6 6 0 2.212347 1.939995 0.767243 7 1 0 0.653951 0.112446 -0.242228 8 1 0 0.805999 -0.058455 2.077880 9 1 0 2.215439 -0.854977 2.847267 10 1 0 2.354327 1.637804 2.909051 11 1 0 3.703289 0.964290 2.010325 12 1 0 1.151270 2.201589 0.853202 13 6 0 1.746548 2.044913 -1.676895 14 1 0 2.114207 3.073957 -1.602062 15 1 0 1.980595 1.679328 -2.678234 16 1 0 0.662463 2.064343 -1.550035 17 6 0 3.920315 1.083878 -0.914547 18 1 0 4.069119 0.516969 -1.837129 19 1 0 4.344764 2.078096 -1.072510 20 1 0 4.503035 0.603349 -0.125871 21 6 0 3.362677 -1.795757 0.679392 22 1 0 3.017052 -2.762725 1.060994 23 1 0 3.800782 -1.947702 -0.303967 24 1 0 4.131097 -1.465552 1.386959 25 6 0 1.637918 -1.042786 -1.759068 26 1 0 1.513775 -0.384756 -2.620492 27 1 0 2.576426 -1.580822 -1.919483 28 6 0 0.448720 -2.027024 -1.727998 29 1 0 -0.479245 -1.450156 -1.749235 30 1 0 0.469841 -2.612650 -2.653335 31 6 0 -0.284956 -2.781909 0.558664 32 1 0 -0.209219 -3.539748 1.337247 33 6 0 0.471038 -2.964148 -0.549115 34 6 0 1.335815 -4.184396 -0.696011 35 1 0 2.340044 -3.943804 -1.059047 36 1 0 1.428022 -4.741532 0.239241 37 1 0 0.898947 -4.860909 -1.440009 38 6 0 -1.310291 -1.714697 0.795590 39 1 0 -1.313909 -1.449053 1.859067 40 1 0 -1.074158 -0.799975 0.245619 41 6 0 -2.745374 -2.125243 0.383913 42 1 0 -2.738027 -2.416190 -0.670642 43 1 0 -3.054981 -3.005823 0.957102 44 6 0 -3.701104 -0.974907 0.605736 45 6 0 -3.927453 -0.116158 -0.401094 46 1 0 -3.453231 -0.313975 -1.361174 47 6 0 -4.279650 -0.866353 1.985768 48 1 0 -4.970935 -1.696241 2.170403 49 1 0 -3.495251 -0.940445 2.746753 50 1 0 -4.819471 0.064094 2.160087 51 6 0 -4.733955 1.129544 -0.354065 52 1 0 -5.378190 1.232026 -1.226921 53 1 0 -5.336773 1.228258 0.545475 54 17 0 -3.645749 2.590988 -0.396161 55 7 0 3.069087 5.235660 -0.237751 56 1 0 3.762414 5.587407 0.415900 57 1 0 3.338953 5.583817 -1.151925 58 1 0 2.193303 5.692055 -0.002351 59 1 0 2.754149 2.892592 0.732731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2437210 0.1643054 0.1169194 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2091.2421905563 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000151 0.000031 0.000041 Rot= 1.000000 0.000000 0.000009 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) = -1298.97349103 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 0.13676818D+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 0.000275944 -0.000035377 -0.000236230 2 6 0.000224345 0.000205588 -0.000383426 3 6 -0.000362472 -0.000120501 -0.000024355 4 6 -0.000566242 -0.000067718 0.000111072 5 6 -0.000877323 -0.000297092 0.000279014 6 6 0.000252075 -0.000025951 -0.000590683 7 1 -0.000283284 0.000154535 0.000031943 8 1 0.000272305 -0.000058594 0.000027434 9 1 -0.000019389 0.000146875 -0.000117923 10 1 0.000085958 -0.000092713 0.000039031 11 1 0.000697166 -0.000170913 0.000131939 12 1 -0.000516873 0.000161085 -0.000040814 13 6 0.001885298 0.000339478 0.000345904 14 1 -0.000329121 -0.000564891 -0.000049614 15 1 -0.000114604 0.000019704 -0.000109855 16 1 -0.001153338 0.000106868 -0.000063717 17 6 -0.000337252 -0.000268695 0.000023931 18 1 -0.000275985 -0.000073704 -0.000085064 19 1 0.000115122 0.000416489 0.000086814 20 1 0.000222120 -0.000107834 0.000333185 21 6 0.000096743 0.000496898 -0.000537113 22 1 -0.000340759 -0.000759849 0.000377989 23 1 -0.000059812 0.000045857 -0.000058800 24 1 0.000110207 0.000106638 0.000231776 25 6 0.000078786 0.000050692 -0.000156070 26 1 -0.000020224 -0.000005497 -0.000026921 27 1 -0.000211147 0.000070268 0.000121731 28 6 -0.000052403 -0.000041128 0.000020020 29 1 0.000001213 0.000000204 0.000018940 30 1 0.000015048 -0.000029698 0.000035150 31 6 0.000066073 0.000675503 -0.000495228 32 1 0.000077244 -0.000425521 0.000438468 33 6 0.000018563 0.000238573 -0.000069342 34 6 -0.000291673 -0.000302110 0.000307481 35 1 0.000316470 0.000073473 -0.000230870 36 1 -0.000059383 0.000068375 -0.000219584 37 1 0.000162406 0.000253713 0.000218375 38 6 0.000165343 0.000169168 0.000049854 39 1 -0.000009494 -0.000015156 -0.000015942 40 1 -0.000015010 -0.000056723 0.000015565 41 6 0.000200442 0.000017209 0.000136481 42 1 -0.000010012 0.000008982 -0.000007715 43 1 -0.000016381 0.000018252 -0.000016492 44 6 0.000087892 -0.000057131 0.000091527 45 6 0.000057631 -0.000096482 0.000070610 46 1 0.000001041 0.000013092 -0.000015495 47 6 0.000014482 -0.000057133 0.000136905 48 1 0.000044366 0.000066011 -0.000002832 49 1 -0.000069444 0.000010435 -0.000080289 50 1 0.000064084 -0.000094013 -0.000023882 51 6 -0.000002900 -0.000133137 0.000033147 52 1 0.000009614 0.000024055 -0.000002269 53 1 0.000008417 0.000018405 -0.000007335 54 17 -0.000189967 -0.000289105 0.000009266 55 7 0.000702453 0.000383625 0.000633320 56 1 -0.000659918 -0.000281071 -0.000539721 57 1 -0.000095988 0.000035691 0.000069311 58 1 0.000455549 -0.000156533 -0.000193874 59 1 0.000155999 0.000288528 -0.000024726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885298 RMS 0.000295366 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 = 0.17838 NET REACTION COORDINATE UP TO THIS POINT = 18.72252 # 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 2.438853 1.233490 -0.577900 2 6 0 1.669045 -0.210494 -0.483002 3 6 0 2.220521 -0.854048 0.703554 4 6 0 1.869545 -0.258218 1.996951 5 6 0 2.617805 1.126448 1.979733 6 6 0 2.213022 1.940890 0.765816 7 1 0 0.651755 0.119408 -0.247724 8 1 0 0.798975 -0.058455 2.075063 9 1 0 2.205221 -0.856119 2.845748 10 1 0 2.349809 1.635789 2.908829 11 1 0 3.699318 0.956177 2.014098 12 1 0 1.150800 2.209094 0.847830 13 6 0 1.753562 2.045910 -1.678471 14 1 0 2.119315 3.072884 -1.604248 15 1 0 1.990822 1.681476 -2.680303 16 1 0 0.664206 2.069103 -1.560058 17 6 0 3.921059 1.081723 -0.912233 18 1 0 4.065997 0.517870 -1.837447 19 1 0 4.350124 2.076954 -1.062460 20 1 0 4.501386 0.594302 -0.123832 21 6 0 3.356646 -1.796698 0.679603 22 1 0 3.013778 -2.759920 1.083570 23 1 0 3.785567 -1.962202 -0.305761 24 1 0 4.130125 -1.452978 1.377240 25 6 0 1.635967 -1.040578 -1.761305 26 1 0 1.509315 -0.383662 -2.623599 27 1 0 2.573394 -1.577855 -1.920600 28 6 0 0.447987 -2.026447 -1.728637 29 1 0 -0.480499 -1.450878 -1.750158 30 1 0 0.469748 -2.613615 -2.652986 31 6 0 -0.281555 -2.777653 0.559725 32 1 0 -0.200628 -3.533887 1.341967 33 6 0 0.472864 -2.961310 -0.548767 34 6 0 1.337494 -4.181713 -0.695651 35 1 0 2.341005 -3.941392 -1.068221 36 1 0 1.434178 -4.736965 0.239493 37 1 0 0.897385 -4.857332 -1.436530 38 6 0 -1.308002 -1.712030 0.796558 39 1 0 -1.311532 -1.445630 1.859787 40 1 0 -1.073521 -0.797643 0.245612 41 6 0 -2.742419 -2.125195 0.385812 42 1 0 -2.734997 -2.416746 -0.668577 43 1 0 -3.050456 -3.005848 0.959628 44 6 0 -3.699754 -0.976202 0.607209 45 6 0 -3.926775 -0.118037 -0.399918 46 1 0 -3.451929 -0.315435 -1.359830 47 6 0 -4.278750 -0.868032 1.987023 48 1 0 -4.967130 -1.700216 2.172563 49 1 0 -3.493948 -0.938375 2.747981 50 1 0 -4.821837 0.060798 2.160146 51 6 0 -4.734401 1.126934 -0.353442 52 1 0 -5.378502 1.228729 -1.226460 53 1 0 -5.337398 1.225633 0.545960 54 17 0 -3.647207 2.588965 -0.395929 55 7 0 3.075946 5.235426 -0.238128 56 1 0 3.778402 5.577201 0.410777 57 1 0 3.337462 5.589285 -1.152902 58 1 0 2.205845 5.696578 0.009709 59 1 0 2.760253 2.891962 0.733356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2438994 0.1643225 0.1169762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2091.6588556847 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000122 0.000073 0.000044 Rot= 1.000000 0.000004 0.000005 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) = -1298.97351553 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 0.13477453D+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 -0.000154944 0.000027834 0.000092306 2 6 -0.000520588 0.000126502 0.000136677 3 6 -0.000530239 0.000062343 -0.000259694 4 6 -0.000229494 0.000091505 -0.000217659 5 6 0.000435342 -0.000169001 -0.000105701 6 6 -0.000456344 0.000557478 0.000131536 7 1 0.000370955 -0.000211223 -0.000007712 8 1 -0.000252196 0.000056626 -0.000022076 9 1 0.000100634 -0.000073377 0.000101658 10 1 -0.000060153 -0.000053099 0.000123581 11 1 -0.000761563 0.000315771 -0.000112742 12 1 0.000969193 -0.000344045 0.000088368 13 6 -0.001672750 -0.000486029 -0.000967900 14 1 0.000436939 0.001011865 0.000286894 15 1 -0.000128377 -0.000021007 0.000340313 16 1 0.001634555 -0.000278536 0.000046299 17 6 0.000825879 -0.000096553 0.000535822 18 1 0.000210832 0.000167021 -0.000001857 19 1 -0.000298869 -0.000655289 -0.000070193 20 1 -0.000305944 0.000286950 -0.000483913 21 6 -0.000793737 -0.001262700 0.000923410 22 1 0.000665814 0.001346914 -0.000706598 23 1 0.000037058 -0.000024717 0.000325148 24 1 -0.000222159 -0.000235336 -0.000414193 25 6 -0.000781139 0.000539035 -0.000209185 26 1 0.000160306 -0.000091486 0.000138955 27 1 0.000628338 -0.000276593 -0.000199377 28 6 0.000030575 0.000051868 -0.000125238 29 1 -0.000139913 0.000051839 0.000003794 30 1 0.000005613 0.000031187 0.000005936 31 6 0.000408721 -0.000172765 0.000819428 32 1 -0.000170643 0.000379462 -0.000476446 33 6 0.000247234 0.000096024 -0.000076611 34 6 0.001270898 0.000923789 -0.000456996 35 1 -0.001039033 -0.000253821 0.000649025 36 1 0.000095997 -0.000092055 0.000066780 37 1 -0.000280477 -0.000467982 -0.000239357 38 6 0.000096331 0.000158632 0.000071303 39 1 -0.000008465 -0.000009531 -0.000001377 40 1 0.000003947 0.000031502 -0.000019186 41 6 0.000135065 -0.000002167 0.000105283 42 1 -0.000019164 0.000002238 -0.000005736 43 1 -0.000017756 -0.000009342 -0.000001153 44 6 0.000058312 -0.000041461 0.000060849 45 6 0.000047391 -0.000080420 0.000036647 46 1 -0.000013559 0.000010140 0.000012600 47 6 -0.000004548 -0.000059524 0.000145016 48 1 0.000072509 0.000110136 0.000004451 49 1 -0.000094148 0.000003735 -0.000063953 50 1 0.000084055 -0.000134490 -0.000019945 51 6 -0.000001013 -0.000109841 0.000017523 52 1 -0.000005652 0.000007052 -0.000005769 53 1 -0.000001436 0.000002574 -0.000001673 54 17 -0.000169686 -0.000251004 0.000011412 55 7 0.000391074 0.000553765 0.000290827 56 1 -0.000534522 -0.000147134 -0.000516784 57 1 -0.000004863 -0.000107711 0.000340403 58 1 0.000575024 -0.000308521 -0.000136222 59 1 -0.000325219 -0.000477029 0.000013002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672750 RMS 0.000410257 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 = 0.18041 NET REACTION COORDINATE UP TO THIS POINT = 18.90293 # 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 2.440326 1.232855 -0.579183 2 6 0 1.666431 -0.208930 -0.485480 3 6 0 2.213632 -0.855124 0.701643 4 6 0 1.862058 -0.258120 1.994427 5 6 0 2.612937 1.125031 1.980228 6 6 0 2.212875 1.940260 0.764844 7 1 0 0.650155 0.122242 -0.251432 8 1 0 0.790572 -0.055287 2.069154 9 1 0 2.193608 -0.858137 2.844490 10 1 0 2.339861 1.632422 2.909234 11 1 0 3.692418 0.956874 2.018510 12 1 0 1.153220 2.206273 0.846159 13 6 0 1.758142 2.049113 -1.681180 14 1 0 2.125153 3.078383 -1.595520 15 1 0 1.998483 1.688787 -2.683460 16 1 0 0.675266 2.064910 -1.561698 17 6 0 3.923827 1.078327 -0.909576 18 1 0 4.070195 0.519252 -1.837466 19 1 0 4.352749 2.072509 -1.055989 20 1 0 4.502013 0.588935 -0.122567 21 6 0 3.349299 -1.799094 0.681285 22 1 0 3.013341 -2.758041 1.093248 23 1 0 3.775164 -1.972591 -0.304240 24 1 0 4.126372 -1.447739 1.370805 25 6 0 1.632907 -1.037087 -1.764870 26 1 0 1.503584 -0.378679 -2.625380 27 1 0 2.574282 -1.571273 -1.929515 28 6 0 0.446998 -2.025574 -1.730066 29 1 0 -0.483349 -1.452036 -1.751224 30 1 0 0.468837 -2.614006 -2.653577 31 6 0 -0.276710 -2.773456 0.562037 32 1 0 -0.197222 -3.528350 1.341908 33 6 0 0.474930 -2.958810 -0.548958 34 6 0 1.339803 -4.178780 -0.695689 35 1 0 2.340289 -3.939953 -1.062930 36 1 0 1.438125 -4.731720 0.241353 37 1 0 0.898449 -4.859482 -1.433338 38 6 0 -1.305244 -1.709236 0.797900 39 1 0 -1.309031 -1.441725 1.860854 40 1 0 -1.072678 -0.794801 0.246028 41 6 0 -2.739347 -2.125444 0.387987 42 1 0 -2.731885 -2.418178 -0.666071 43 1 0 -3.045422 -3.006041 0.963051 44 6 0 -3.698488 -0.977605 0.608681 45 6 0 -3.926057 -0.119900 -0.398721 46 1 0 -3.450561 -0.317136 -1.358329 47 6 0 -4.277521 -0.869820 1.988486 48 1 0 -4.964219 -1.702869 2.175065 49 1 0 -3.492574 -0.938564 2.749143 50 1 0 -4.821741 0.057937 2.161419 51 6 0 -4.734707 1.124462 -0.352831 52 1 0 -5.378940 1.225154 -1.225910 53 1 0 -5.337852 1.222775 0.546537 54 17 0 -3.648498 2.587307 -0.395850 55 7 0 3.083818 5.235573 -0.238225 56 1 0 3.780927 5.582334 0.409066 57 1 0 3.346418 5.588965 -1.151560 58 1 0 2.212858 5.690933 0.006271 59 1 0 2.759198 2.889970 0.734341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2440395 0.1643441 0.1170322 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2092.0876134569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000081 0.000031 0.000092 Rot= 1.000000 0.000007 0.000015 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) = -1298.97354619 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 0.13545127D+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 0.000271953 -0.000107087 0.000022986 2 6 0.000218385 0.000106645 -0.000262796 3 6 -0.000328975 -0.000268721 -0.000038771 4 6 -0.000750431 -0.000144047 0.000121790 5 6 -0.000916268 0.000125426 -0.000111421 6 6 0.000431379 -0.000851059 0.000188289 7 1 -0.000122032 0.000029622 0.000054035 8 1 0.000539945 -0.000082297 0.000050699 9 1 -0.000084967 0.000283521 -0.000343237 10 1 0.000091133 0.000140837 -0.000135009 11 1 0.000575087 -0.000234824 0.000016912 12 1 -0.000945203 0.000326868 -0.000019540 13 6 0.003264657 0.000549707 0.000479593 14 1 -0.000604210 -0.000982943 -0.000440399 15 1 0.000076575 0.000119117 0.000256527 16 1 -0.002566045 0.000425730 0.000042549 17 6 -0.000338118 -0.000225062 -0.000111509 18 1 0.000181793 -0.000029276 0.000109077 19 1 0.000188729 0.000299279 -0.000135803 20 1 -0.000013360 -0.000155982 0.000085364 21 6 -0.000055597 -0.000048673 -0.000323193 22 1 -0.000083724 0.000017382 0.000111426 23 1 -0.000058627 0.000174450 0.000325536 24 1 -0.000166416 -0.000105745 -0.000217562 25 6 0.000677545 -0.000242156 -0.000347904 26 1 -0.000053561 -0.000019261 0.000020100 27 1 -0.000884799 0.000354539 0.000284989 28 6 -0.000135552 0.000145097 -0.000181400 29 1 0.000178861 -0.000050023 0.000013779 30 1 0.000007568 0.000023883 0.000015360 31 6 0.000000682 0.000992424 -0.001097620 32 1 0.000199462 -0.000805102 0.000868339 33 6 0.000019253 0.000268141 0.000222398 34 6 -0.001475131 -0.000809424 0.001064526 35 1 0.001581833 0.000441383 -0.000952746 36 1 -0.000189373 0.000032377 -0.000129537 37 1 0.000228988 0.000376536 0.000182798 38 6 0.000187470 0.000210463 0.000005782 39 1 -0.000024145 -0.000024522 0.000002707 40 1 -0.000010811 -0.000043026 0.000003621 41 6 0.000214146 0.000005449 0.000155233 42 1 -0.000013328 0.000007366 -0.000006368 43 1 -0.000034168 0.000032236 -0.000034039 44 6 0.000131357 -0.000110399 0.000085556 45 6 0.000069332 -0.000095914 0.000059023 46 1 -0.000015801 0.000018311 -0.000005677 47 6 0.000113647 -0.000132858 0.000059387 48 1 -0.000032410 0.000002055 -0.000030990 49 1 0.000028124 0.000009117 0.000026184 50 1 -0.000056002 0.000082791 0.000000114 51 6 -0.000001299 -0.000143000 0.000022925 52 1 0.000014128 0.000035537 0.000002935 53 1 0.000011222 0.000030872 -0.000007340 54 17 -0.000220310 -0.000305121 0.000012007 55 7 0.000522109 -0.001335253 -0.001023330 56 1 0.001310591 0.000502146 0.001377437 57 1 0.000050156 0.000111401 -0.000715547 58 1 -0.001496222 0.000697035 0.000326857 59 1 0.000290775 0.000374037 -0.000005105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264657 RMS 0.000528351 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 = 0.17509 NET REACTION COORDINATE UP TO THIS POINT = 19.07802 # 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 2.441361 1.232211 -0.578721 2 6 0 1.665207 -0.207567 -0.488022 3 6 0 2.207933 -0.856570 0.699836 4 6 0 1.854959 -0.258324 1.992090 5 6 0 2.606626 1.123848 1.980556 6 6 0 2.212200 1.939173 0.764732 7 1 0 0.649017 0.125472 -0.255734 8 1 0 0.784489 -0.054742 2.064926 9 1 0 2.183893 -0.857331 2.841857 10 1 0 2.330007 1.631790 2.908265 11 1 0 3.686939 0.953006 2.023844 12 1 0 1.150927 2.210571 0.841406 13 6 0 1.764836 2.050747 -1.680156 14 1 0 2.130028 3.077848 -1.595301 15 1 0 2.009994 1.692746 -2.682070 16 1 0 0.673102 2.073317 -1.571430 17 6 0 3.924969 1.075475 -0.907122 18 1 0 4.077782 0.514798 -1.832838 19 1 0 4.357421 2.068325 -1.054071 20 1 0 4.499047 0.585238 -0.117254 21 6 0 3.343162 -1.800878 0.680371 22 1 0 3.011559 -2.755431 1.102754 23 1 0 3.763563 -1.980060 -0.304904 24 1 0 4.124020 -1.442587 1.360611 25 6 0 1.630774 -1.034321 -1.768359 26 1 0 1.498748 -0.375081 -2.627767 27 1 0 2.569950 -1.567361 -1.934050 28 6 0 0.446014 -2.024694 -1.732116 29 1 0 -0.485376 -1.452991 -1.752655 30 1 0 0.468178 -2.613807 -2.655010 31 6 0 -0.273411 -2.769078 0.562186 32 1 0 -0.184497 -3.521226 1.349760 33 6 0 0.476985 -2.955991 -0.549067 34 6 0 1.342113 -4.176388 -0.692748 35 1 0 2.342823 -3.935732 -1.073848 36 1 0 1.445730 -4.724816 0.245718 37 1 0 0.897236 -4.859688 -1.425236 38 6 0 -1.303121 -1.706470 0.798017 39 1 0 -1.306116 -1.437650 1.860642 40 1 0 -1.072523 -0.792323 0.244813 41 6 0 -2.736695 -2.125557 0.389987 42 1 0 -2.729436 -2.420193 -0.663502 43 1 0 -3.040419 -3.005645 0.967041 44 6 0 -3.697094 -0.978777 0.609990 45 6 0 -3.925239 -0.121496 -0.397642 46 1 0 -3.449420 -0.318709 -1.357049 47 6 0 -4.276027 -0.871459 1.989862 48 1 0 -4.960471 -1.706139 2.177283 49 1 0 -3.490676 -0.937942 2.750338 50 1 0 -4.822506 0.054976 2.162628 51 6 0 -4.734773 1.122280 -0.352149 52 1 0 -5.379163 1.222053 -1.225187 53 1 0 -5.337903 1.220210 0.547264 54 17 0 -3.649556 2.585920 -0.395585 55 7 0 3.088833 5.235153 -0.239687 56 1 0 3.802449 5.572973 0.401419 57 1 0 3.342445 5.587696 -1.157301 58 1 0 2.223102 5.699831 0.019796 59 1 0 2.762428 2.887771 0.735739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2442171 0.1643895 0.1170967 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2092.5377815326 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000163 0.000098 0.000021 Rot= 1.000000 0.000013 -0.000001 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) = -1298.97358497 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 0.13377602D+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 -0.000003305 -0.000220790 -0.000138547 2 6 -0.000160101 0.000173819 -0.000323109 3 6 -0.000442428 -0.000107656 -0.000046807 4 6 -0.000489728 0.000037969 -0.000604800 5 6 -0.000146297 -0.000258967 0.000313083 6 6 -0.000440854 0.000518887 -0.000020673 7 1 -0.000075256 0.000043673 0.000069203 8 1 -0.000109164 0.000026397 0.000046036 9 1 0.000213388 -0.000370935 0.000442037 10 1 0.000198018 0.000087153 -0.000109835 11 1 -0.000300105 0.000093143 -0.000084279 12 1 0.000642418 -0.000196219 0.000039016 13 6 -0.002453315 -0.000010877 -0.000779081 14 1 0.000262953 0.000611126 0.000102354 15 1 -0.000011536 -0.000118125 0.000153496 16 1 0.002477540 -0.000281762 0.000094076 17 6 0.000393380 -0.000292941 0.000415792 18 1 -0.000374352 -0.000116839 -0.000055701 19 1 0.000010885 0.000219348 0.000086496 20 1 0.000057812 0.000091103 0.000015106 21 6 -0.000485983 0.000459405 -0.000111530 22 1 -0.000210968 -0.000599546 0.000321038 23 1 0.000234104 -0.000109613 -0.000528453 24 1 0.000222443 0.000121460 0.000302263 25 6 -0.000582784 0.000221550 0.000090581 26 1 -0.000006875 -0.000022572 -0.000000808 27 1 0.000456173 -0.000247273 -0.000016508 28 6 -0.000097186 0.000018589 0.000027104 29 1 0.000160272 -0.000024810 -0.000004739 30 1 0.000009529 -0.000053282 -0.000035731 31 6 0.000638394 -0.000587969 0.001645173 32 1 -0.000387163 0.001042512 -0.001323338 33 6 0.000166914 0.000081471 -0.000110416 34 6 0.001371090 0.000769614 -0.001040953 35 1 -0.001355187 -0.000554390 0.000706227 36 1 0.000148088 -0.000001352 0.000071392 37 1 0.000026584 0.000091913 0.000082854 38 6 0.000155179 0.000244412 0.000052351 39 1 -0.000044354 -0.000045707 -0.000019491 40 1 -0.000005545 -0.000049670 -0.000023793 41 6 0.000209997 -0.000047483 0.000182034 42 1 -0.000053927 0.000017556 -0.000034521 43 1 -0.000082830 0.000027561 -0.000064352 44 6 0.000078133 -0.000083177 0.000109850 45 6 0.000076321 -0.000125412 0.000097133 46 1 -0.000007092 0.000024172 -0.000038171 47 6 0.000118092 -0.000131358 0.000085142 48 1 -0.000055293 -0.000004615 -0.000046036 49 1 0.000032516 0.000023168 0.000017995 50 1 -0.000057494 0.000099988 -0.000016549 51 6 0.000014938 -0.000149462 0.000044148 52 1 0.000010415 0.000061349 -0.000011438 53 1 0.000007970 0.000051924 -0.000004994 54 17 -0.000256775 -0.000344651 0.000008529 55 7 0.000984647 0.001052596 0.001215901 56 1 -0.001583431 -0.000552162 -0.001221132 57 1 -0.000270511 -0.000034650 0.000420150 58 1 0.001285161 -0.000485910 -0.000442392 59 1 -0.000113512 -0.000081685 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477540 RMS 0.000489136 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 = 0.17420 NET REACTION COORDINATE UP TO THIS POINT = 19.25222 # 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 2.441816 1.232861 -0.579523 2 6 0 1.662810 -0.204872 -0.490699 3 6 0 2.201777 -0.857438 0.697889 4 6 0 1.848528 -0.259050 1.990087 5 6 0 2.603217 1.121675 1.979799 6 6 0 2.211367 1.939298 0.764762 7 1 0 0.646628 0.130885 -0.259885 8 1 0 0.778196 -0.053154 2.061484 9 1 0 2.173984 -0.861332 2.840867 10 1 0 2.330206 1.633414 2.906121 11 1 0 3.681977 0.947522 2.020934 12 1 0 1.151788 2.211543 0.840879 13 6 0 1.768506 2.053639 -1.683730 14 1 0 2.139304 3.080030 -1.601742 15 1 0 2.014750 1.689708 -2.682050 16 1 0 0.683582 2.078264 -1.569862 17 6 0 3.926753 1.072360 -0.903463 18 1 0 4.077430 0.510355 -1.828710 19 1 0 4.363794 2.064713 -1.048101 20 1 0 4.497473 0.578500 -0.112606 21 6 0 3.336863 -1.802264 0.680522 22 1 0 3.009319 -2.751422 1.131234 23 1 0 3.746973 -2.001656 -0.308009 24 1 0 4.125056 -1.428295 1.348141 25 6 0 1.628986 -1.033190 -1.769565 26 1 0 1.493694 -0.374477 -2.629939 27 1 0 2.568965 -1.564959 -1.935372 28 6 0 0.445777 -2.024239 -1.732235 29 1 0 -0.484464 -1.452625 -1.753764 30 1 0 0.468106 -2.615004 -2.654283 31 6 0 -0.268746 -2.764760 0.565069 32 1 0 -0.185052 -3.515923 1.346520 33 6 0 0.479082 -2.953237 -0.548276 34 6 0 1.343993 -4.173250 -0.694712 35 1 0 2.341858 -3.935806 -1.079679 36 1 0 1.454137 -4.719181 0.246152 37 1 0 0.894958 -4.856569 -1.423238 38 6 0 -1.300770 -1.703656 0.798677 39 1 0 -1.304571 -1.432895 1.860786 40 1 0 -1.072070 -0.790316 0.243506 41 6 0 -2.733979 -2.125823 0.391602 42 1 0 -2.727249 -2.421143 -0.661687 43 1 0 -3.036729 -3.005640 0.969371 44 6 0 -3.695782 -0.980041 0.611269 45 6 0 -3.924649 -0.123241 -0.396603 46 1 0 -3.448548 -0.320054 -1.355987 47 6 0 -4.275349 -0.872901 1.990920 48 1 0 -4.957008 -1.709988 2.178703 49 1 0 -3.489843 -0.935203 2.752009 50 1 0 -4.825781 0.051965 2.162003 51 6 0 -4.735071 1.120029 -0.351557 52 1 0 -5.379357 1.219373 -1.224690 53 1 0 -5.338277 1.218193 0.547770 54 17 0 -3.650833 2.584130 -0.395439 55 7 0 3.095756 5.234864 -0.239208 56 1 0 3.805408 5.575587 0.398627 57 1 0 3.347706 5.586436 -1.156789 58 1 0 2.232010 5.699296 0.017513 59 1 0 2.763383 2.886879 0.738295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2443836 0.1644138 0.1171498 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2092.9970224372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000087 0.000003 0.000014 Rot= 1.000000 0.000023 0.000009 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) = -1298.97361762 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 0.13207217D+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 0.000392589 0.000323730 -0.000040982 2 6 -0.000187225 0.000175465 -0.000001418 3 6 -0.000484859 -0.000071038 -0.000271001 4 6 -0.000384370 -0.000113791 0.000353651 5 6 -0.000595950 -0.000210479 0.000037042 6 6 0.000386561 0.000071031 -0.000542995 7 1 0.000166891 -0.000201768 0.000005615 8 1 0.000006176 -0.000008698 0.000034586 9 1 0.000022068 0.000316106 -0.000309012 10 1 0.000016927 -0.000212460 0.000233845 11 1 0.000410954 0.000035872 0.000087173 12 1 -0.000266066 0.000080877 0.000036459 13 6 0.002169180 -0.000195795 0.000705764 14 1 -0.000002602 -0.000073077 0.000132313 15 1 -0.000278925 -0.000119743 -0.000626392 16 1 -0.001506050 0.000012763 -0.000137784 17 6 0.000231723 -0.000006559 0.000501217 18 1 -0.000067824 0.000074437 -0.000134977 19 1 -0.000309789 -0.000479679 0.000051500 20 1 -0.000189373 0.000320038 -0.000269900 21 6 -0.000397526 -0.002262974 0.001059687 22 1 0.000976599 0.002310894 -0.001281839 23 1 -0.000297772 0.000314277 0.001339161 24 1 -0.000677404 -0.000495220 -0.000940974 25 6 -0.000562974 0.000887795 -0.000762672 26 1 0.000285597 -0.000360586 0.000359315 27 1 0.000389632 -0.000115221 -0.000090416 28 6 0.000263676 -0.000162180 -0.000089384 29 1 -0.000506242 0.000174351 0.000054850 30 1 0.000021010 0.000033431 0.000067103 31 6 -0.000169629 0.001468989 -0.001550885 32 1 0.000304181 -0.001303270 0.001471662 33 6 0.000211212 0.000239718 0.000071594 34 6 0.000737706 0.000192339 0.000971383 35 1 -0.000381139 0.000011168 0.000166683 36 1 -0.000174851 0.000229658 -0.000825291 37 1 -0.000209982 -0.000430572 -0.000148924 38 6 0.000216439 0.000232409 0.000013236 39 1 -0.000032224 -0.000020534 0.000001784 40 1 0.000002264 -0.000018308 0.000017358 41 6 0.000230605 0.000047401 0.000179280 42 1 -0.000003934 0.000012241 -0.000037689 43 1 -0.000034732 -0.000036511 -0.000008092 44 6 0.000081156 -0.000039515 0.000099355 45 6 0.000062064 -0.000098162 0.000070665 46 1 -0.000005497 0.000010949 -0.000016485 47 6 0.000035946 -0.000028354 0.000169462 48 1 0.000030755 0.000080179 0.000003807 49 1 -0.000122120 0.000009926 -0.000105645 50 1 0.000098089 -0.000126420 -0.000035742 51 6 0.000005791 -0.000142967 0.000047605 52 1 -0.000012463 0.000022571 -0.000018920 53 1 -0.000003192 0.000016215 -0.000007650 54 17 -0.000196831 -0.000290409 0.000009025 55 7 0.000172185 -0.000625751 -0.000866386 56 1 0.000962274 0.000358356 0.000917736 57 1 0.000086547 -0.000014422 -0.000299999 58 1 -0.000806000 0.000273978 0.000222809 59 1 -0.000109252 -0.000072701 -0.000071268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310894 RMS 0.000518695 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 = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 19.42554 # 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 2.443507 1.232278 -0.579746 2 6 0 1.661025 -0.202946 -0.492700 3 6 0 2.194704 -0.858898 0.697249 4 6 0 1.840665 -0.259193 1.988794 5 6 0 2.598699 1.119791 1.980208 6 6 0 2.212285 1.940094 0.763299 7 1 0 0.645037 0.134135 -0.264063 8 1 0 0.770684 -0.051132 2.058432 9 1 0 2.163639 -0.861306 2.839383 10 1 0 2.325119 1.629617 2.907367 11 1 0 3.677835 0.942909 2.025225 12 1 0 1.152949 2.215810 0.837349 13 6 0 1.774639 2.053421 -1.684744 14 1 0 2.150409 3.078961 -1.603083 15 1 0 2.017936 1.687942 -2.683297 16 1 0 0.686836 2.084906 -1.574084 17 6 0 3.927473 1.070171 -0.901507 18 1 0 4.075372 0.512454 -1.830006 19 1 0 4.364547 2.062124 -1.040229 20 1 0 4.497075 0.573730 -0.113012 21 6 0 3.329367 -1.805124 0.682476 22 1 0 3.010106 -2.748896 1.131442 23 1 0 3.736271 -2.004037 -0.304007 24 1 0 4.120274 -1.427034 1.340611 25 6 0 1.626790 -1.029315 -1.772935 26 1 0 1.492223 -0.371619 -2.631420 27 1 0 2.570095 -1.558304 -1.941711 28 6 0 0.445422 -2.023247 -1.734091 29 1 0 -0.488412 -1.454466 -1.754798 30 1 0 0.468579 -2.615314 -2.655095 31 6 0 -0.265002 -2.760381 0.565170 32 1 0 -0.171062 -3.509286 1.355342 33 6 0 0.481760 -2.950335 -0.548664 34 6 0 1.346321 -4.170505 -0.694099 35 1 0 2.341831 -3.936235 -1.078007 36 1 0 1.454640 -4.714937 0.244185 37 1 0 0.893244 -4.857856 -1.419419 38 6 0 -1.298278 -1.700867 0.799169 39 1 0 -1.301817 -1.429078 1.860989 40 1 0 -1.071590 -0.787715 0.242777 41 6 0 -2.731008 -2.125795 0.393565 42 1 0 -2.724242 -2.421578 -0.659624 43 1 0 -3.031881 -3.005975 0.971846 44 6 0 -3.694511 -0.981325 0.612917 45 6 0 -3.924014 -0.125065 -0.395255 46 1 0 -3.447401 -0.321648 -1.354465 47 6 0 -4.274675 -0.874484 1.992286 48 1 0 -4.951515 -1.715360 2.181860 49 1 0 -3.488655 -0.930285 2.753629 50 1 0 -4.830685 0.047701 2.161104 51 6 0 -4.735507 1.117558 -0.350846 52 1 0 -5.379747 1.215985 -1.224180 53 1 0 -5.339016 1.215676 0.548298 54 17 0 -3.652197 2.582316 -0.395191 55 7 0 3.101858 5.235270 -0.240255 56 1 0 3.824374 5.567719 0.392162 57 1 0 3.346565 5.586277 -1.160760 58 1 0 2.243524 5.707388 0.028349 59 1 0 2.766227 2.886133 0.737664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2445347 0.1644313 0.1172060 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2093.4263671609 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000151 0.000067 0.000011 Rot= 1.000000 0.000009 -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) = -1298.97366460 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 0.13069430D+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 -0.000339721 0.000038346 0.000328454 2 6 -0.000026983 0.000036162 0.000032065 3 6 -0.000557324 -0.000109176 -0.000230498 4 6 -0.000496715 0.000191291 -0.000324310 5 6 -0.000085527 -0.000015468 -0.000285404 6 6 -0.000077236 -0.000489385 0.000387870 7 1 0.000042304 -0.000028501 0.000088284 8 1 -0.000015530 0.000063007 0.000050351 9 1 0.000155454 -0.000060382 0.000193016 10 1 -0.000071877 0.000059531 0.000100072 11 1 -0.000176963 0.000095308 -0.000100690 12 1 0.000020216 -0.000070031 0.000022521 13 6 0.000338464 0.000976415 0.000281439 14 1 -0.000263791 -0.000528231 -0.000039902 15 1 -0.000013424 -0.000108610 -0.000533309 16 1 0.000253648 -0.000135531 0.000035616 17 6 -0.000058324 -0.000321270 -0.000144912 18 1 0.000303060 0.000142400 0.000064869 19 1 0.000102531 0.000127077 -0.000278701 20 1 0.000081543 -0.000201749 0.000186583 21 6 -0.000288294 0.001635433 -0.000742161 22 1 -0.000659463 -0.001620726 0.001008302 23 1 0.000429009 -0.000131434 -0.000824661 24 1 0.000157598 0.000117184 0.000351511 25 6 0.000852950 -0.000704395 0.000319169 26 1 -0.000290359 0.000563226 -0.000647457 27 1 -0.000748795 0.000138895 0.000308358 28 6 -0.000447860 0.000248552 -0.000139328 29 1 0.000499233 -0.000162732 -0.000045935 30 1 -0.000005691 0.000029862 -0.000021263 31 6 0.000732306 -0.000660884 0.001659262 32 1 -0.000410424 0.001060318 -0.001350875 33 6 0.000240418 0.000228823 -0.000257525 34 6 -0.001806776 -0.000448686 -0.000486104 35 1 0.001306412 0.000426388 -0.000799357 36 1 0.000124222 -0.000598855 0.001175460 37 1 0.000454717 0.000657223 0.000344748 38 6 0.000126213 0.000186723 0.000021423 39 1 0.000004614 -0.000055041 -0.000016447 40 1 -0.000003270 -0.000033311 0.000019743 41 6 0.000184716 0.000016002 0.000127881 42 1 -0.000039745 0.000002730 -0.000023799 43 1 -0.000020057 0.000014268 -0.000012225 44 6 0.000072064 -0.000041037 0.000072058 45 6 0.000048751 -0.000087444 0.000057837 46 1 -0.000010785 0.000019015 -0.000002343 47 6 -0.000022686 -0.000040412 0.000266306 48 1 0.000121568 0.000209245 -0.000001498 49 1 -0.000216053 0.000002395 -0.000169367 50 1 0.000179060 -0.000259589 -0.000037189 51 6 -0.000009612 -0.000136025 0.000008964 52 1 0.000011242 0.000025353 0.000003255 53 1 0.000011843 0.000016414 -0.000012832 54 17 -0.000218197 -0.000304609 0.000011879 55 7 0.000634225 0.000779637 0.000644194 56 1 -0.000951341 -0.000301650 -0.000767885 57 1 -0.000062829 -0.000060594 0.000333019 58 1 0.000819706 -0.000436404 -0.000240152 59 1 0.000087564 0.000044941 0.000031623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806776 RMS 0.000452128 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 = 0.17124 NET REACTION COORDINATE UP TO THIS POINT = 19.59677 # 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 2.443643 1.231824 -0.579832 2 6 0 1.658810 -0.202032 -0.494907 3 6 0 2.188658 -0.859675 0.694695 4 6 0 1.834174 -0.259277 1.986385 5 6 0 2.593767 1.118313 1.980520 6 6 0 2.211375 1.938561 0.763559 7 1 0 0.643314 0.135609 -0.267352 8 1 0 0.763995 -0.048095 2.054219 9 1 0 2.153830 -0.862174 2.838058 10 1 0 2.316250 1.626660 2.907781 11 1 0 3.672134 0.941525 2.029012 12 1 0 1.152422 2.216397 0.835127 13 6 0 1.779475 2.055225 -1.685805 14 1 0 2.152672 3.079671 -1.599089 15 1 0 2.026509 1.694462 -2.687462 16 1 0 0.691134 2.083768 -1.580879 17 6 0 3.928406 1.067605 -0.899290 18 1 0 4.081656 0.510797 -1.827302 19 1 0 4.367132 2.058255 -1.038422 20 1 0 4.494443 0.570245 -0.108397 21 6 0 3.323071 -1.805306 0.680814 22 1 0 3.006621 -2.744752 1.152318 23 1 0 3.724774 -2.018530 -0.306848 24 1 0 4.118043 -1.416973 1.329185 25 6 0 1.625586 -1.027406 -1.775774 26 1 0 1.485772 -0.367476 -2.634862 27 1 0 2.565930 -1.556102 -1.943980 28 6 0 0.444945 -2.022701 -1.735523 29 1 0 -0.488263 -1.454916 -1.756957 30 1 0 0.468593 -2.615742 -2.655879 31 6 0 -0.259786 -2.755135 0.568102 32 1 0 -0.169267 -3.502200 1.353962 33 6 0 0.483607 -2.947708 -0.548484 34 6 0 1.346931 -4.168809 -0.692669 35 1 0 2.341756 -3.931016 -1.093325 36 1 0 1.467864 -4.709061 0.251101 37 1 0 0.891739 -4.856488 -1.412210 38 6 0 -1.295504 -1.697392 0.800120 39 1 0 -1.299636 -1.424351 1.861637 40 1 0 -1.070539 -0.784396 0.242826 41 6 0 -2.727702 -2.125703 0.395152 42 1 0 -2.720777 -2.422400 -0.657809 43 1 0 -3.026330 -3.006016 0.974457 44 6 0 -3.693396 -0.982713 0.614009 45 6 0 -3.923438 -0.126801 -0.394332 46 1 0 -3.445982 -0.323005 -1.353221 47 6 0 -4.273702 -0.876303 1.993334 48 1 0 -4.946361 -1.719476 2.185351 49 1 0 -3.487441 -0.927188 2.754168 50 1 0 -4.833190 0.043269 2.160849 51 6 0 -4.735949 1.115184 -0.350496 52 1 0 -5.380086 1.212729 -1.223992 53 1 0 -5.339729 1.212987 0.548501 54 17 0 -3.653562 2.580667 -0.395012 55 7 0 3.109647 5.235249 -0.239916 56 1 0 3.835244 5.566102 0.386989 57 1 0 3.351071 5.583510 -1.161710 58 1 0 2.255389 5.709230 0.031953 59 1 0 2.767519 2.883458 0.739544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2447182 0.1644569 0.1172681 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2093.9287234938 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000105 0.000067 -0.000000 Rot= 1.000000 0.000016 0.000006 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) = -1298.97370578 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 0.12797162D+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 0.000121534 -0.000368295 -0.000228271 2 6 0.000066198 0.000339663 -0.000579264 3 6 -0.000395866 -0.000283542 0.000122044 4 6 -0.000787880 0.000082044 -0.000230559 5 6 -0.000576051 -0.000237301 0.000252615 6 6 -0.000086432 0.000229975 -0.000044203 7 1 -0.000266863 0.000170989 0.000025097 8 1 0.000402610 -0.000150390 0.000020213 9 1 0.000101026 -0.000023140 -0.000024095 10 1 0.000119664 0.000150767 -0.000187868 11 1 0.000200143 -0.000041840 -0.000057259 12 1 0.000018768 -0.000043378 0.000040824 13 6 -0.000070043 -0.000173746 -0.001016679 14 1 0.000031974 0.000405154 0.000030551 15 1 -0.000066949 0.000095063 0.000867307 16 1 0.000137541 0.000015380 0.000136603 17 6 0.000020063 -0.000590275 0.000288952 18 1 -0.000153244 -0.000122081 0.000028035 19 1 0.000193333 0.000492437 -0.000001261 20 1 0.000152922 0.000024228 -0.000015544 21 6 -0.000482304 -0.001366804 0.000451186 22 1 0.000450982 0.000947555 -0.000712872 23 1 -0.000196820 0.000080769 0.000493959 24 1 0.000090182 0.000020950 0.000000017 25 6 -0.001330692 0.000873468 -0.000380153 26 1 0.000305638 -0.000514556 0.000560780 27 1 0.000857412 -0.000342012 -0.000214406 28 6 0.000148315 -0.000045792 -0.000039060 29 1 -0.000128495 0.000078734 0.000040872 30 1 0.000004003 -0.000032517 0.000011293 31 6 0.000047619 0.001210263 -0.001370144 32 1 0.000201456 -0.000930367 0.000979976 33 6 -0.000140114 0.000198802 0.000557830 34 6 0.002824850 0.000931346 0.000398779 35 1 -0.001917546 -0.000636489 0.001119858 36 1 -0.000192768 0.000645833 -0.001334881 37 1 -0.000497383 -0.000751862 -0.000357751 38 6 0.000215652 0.000285768 0.000086251 39 1 -0.000039941 -0.000035456 -0.000015733 40 1 -0.000032624 -0.000037183 0.000000885 41 6 0.000261295 0.000043646 0.000166916 42 1 -0.000029471 0.000010896 -0.000001819 43 1 -0.000047025 0.000041982 -0.000037303 44 6 0.000145885 -0.000128687 0.000086935 45 6 0.000074637 -0.000109342 0.000051515 46 1 -0.000021806 0.000029070 -0.000000980 47 6 0.000154694 -0.000157497 0.000070609 48 1 -0.000043616 0.000017714 -0.000049121 49 1 0.000020999 -0.000005334 0.000016905 50 1 -0.000050873 0.000095644 0.000003282 51 6 -0.000004063 -0.000152003 0.000017027 52 1 0.000012436 0.000045163 -0.000003765 53 1 0.000014306 0.000030913 -0.000010140 54 17 -0.000252294 -0.000338319 0.000011939 55 7 0.000799123 -0.000381353 -0.000228512 56 1 0.000123445 0.000088326 0.000233864 57 1 -0.000045092 0.000060104 -0.000130907 58 1 -0.000444569 0.000203359 0.000093273 59 1 -0.000017880 0.000053557 0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824850 RMS 0.000467750 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 = 0.17325 NET REACTION COORDINATE UP TO THIS POINT = 19.77002 # 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 2.444322 1.231884 -0.580922 2 6 0 1.657070 -0.198796 -0.498035 3 6 0 2.181839 -0.861757 0.693735 4 6 0 1.827745 -0.259270 1.984723 5 6 0 2.589076 1.116598 1.979609 6 6 0 2.210329 1.938368 0.762756 7 1 0 0.640839 0.143083 -0.272849 8 1 0 0.759014 -0.047824 2.052831 9 1 0 2.146221 -0.863076 2.835826 10 1 0 2.313114 1.628201 2.905336 11 1 0 3.667270 0.936161 2.028063 12 1 0 1.151746 2.217699 0.832521 13 6 0 1.783431 2.058557 -1.687754 14 1 0 2.157388 3.082887 -1.598911 15 1 0 2.031555 1.696521 -2.687105 16 1 0 0.695583 2.088198 -1.583768 17 6 0 3.930663 1.063280 -0.896020 18 1 0 4.085572 0.502975 -1.821531 19 1 0 4.375271 2.052966 -1.036117 20 1 0 4.492849 0.564790 -0.102620 21 6 0 3.316348 -1.808966 0.683181 22 1 0 3.008582 -2.741965 1.169819 23 1 0 3.708189 -2.033982 -0.305347 24 1 0 4.117517 -1.406529 1.318178 25 6 0 1.622963 -1.025092 -1.777977 26 1 0 1.483228 -0.366865 -2.636439 27 1 0 2.567145 -1.551558 -1.948594 28 6 0 0.444491 -2.021649 -1.736819 29 1 0 -0.489031 -1.454581 -1.758330 30 1 0 0.468533 -2.616227 -2.656168 31 6 0 -0.256882 -2.750625 0.567285 32 1 0 -0.159583 -3.496322 1.358646 33 6 0 0.486054 -2.944212 -0.548531 34 6 0 1.350617 -4.164791 -0.692379 35 1 0 2.341023 -3.932992 -1.088275 36 1 0 1.468520 -4.701054 0.249588 37 1 0 0.889094 -4.859366 -1.406702 38 6 0 -1.293212 -1.694403 0.800501 39 1 0 -1.297093 -1.421578 1.862000 40 1 0 -1.070311 -0.781255 0.242640 41 6 0 -2.724653 -2.125364 0.396882 42 1 0 -2.718072 -2.422799 -0.655851 43 1 0 -3.021731 -3.005545 0.976984 44 6 0 -3.691618 -0.983797 0.615464 45 6 0 -3.922738 -0.128554 -0.393183 46 1 0 -3.445157 -0.324339 -1.352040 47 6 0 -4.272075 -0.877873 1.994717 48 1 0 -4.944386 -1.720788 2.186357 49 1 0 -3.486602 -0.928489 2.755667 50 1 0 -4.831951 0.040955 2.161969 51 6 0 -4.736350 1.112694 -0.349820 52 1 0 -5.380289 1.209752 -1.223490 53 1 0 -5.340357 1.210411 0.549011 54 17 0 -3.654952 2.578707 -0.394554 55 7 0 3.116000 5.234621 -0.240822 56 1 0 3.846985 5.562288 0.382086 57 1 0 3.350643 5.585366 -1.164042 58 1 0 2.264550 5.710459 0.039321 59 1 0 2.768388 2.882315 0.741180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2449052 0.1644918 0.1173313 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2094.3879387943 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000143 0.000012 0.000111 Rot= 1.000000 0.000027 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) = -1298.97374734 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 0.12534493D+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 0.000505940 -0.000039993 -0.000232209 2 6 -0.000450017 -0.000018047 0.000314810 3 6 -0.000594387 0.000082433 -0.000440659 4 6 -0.000184343 -0.000228637 -0.000150451 5 6 -0.000100355 -0.000145557 0.000073932 6 6 0.000192502 0.000149567 -0.000314396 7 1 0.000530728 -0.000379711 0.000019568 8 1 -0.000488989 0.000096635 -0.000011235 9 1 0.000145325 -0.000073656 0.000217596 10 1 0.000061591 -0.000093901 0.000054350 11 1 -0.000041071 0.000159520 0.000027066 12 1 -0.000036439 -0.000003122 0.000019415 13 6 0.000501357 -0.000182754 0.000157304 14 1 0.000078186 0.000121942 -0.000074514 15 1 0.000091130 0.000007277 -0.000086335 16 1 -0.000238270 -0.000008908 0.000110311 17 6 0.000160433 0.000248423 0.000328218 18 1 -0.000234564 -0.000030449 -0.000137967 19 1 -0.000399719 -0.000434453 0.000149126 20 1 -0.000022838 0.000221604 -0.000102261 21 6 -0.000249171 -0.000068304 0.000413017 22 1 0.000165128 0.000492817 -0.000215446 23 1 0.000155860 0.000110229 0.000325760 24 1 -0.000596899 -0.000486692 -0.000610105 25 6 0.000740799 -0.000039431 -0.000315083 26 1 -0.000010726 0.000191096 -0.000219519 27 1 -0.000622965 0.000209360 0.000213973 28 6 0.000113550 -0.000072563 -0.000149701 29 1 -0.000239422 0.000052694 0.000028835 30 1 -0.000014807 0.000025460 0.000009157 31 6 0.000495406 -0.000293589 0.001629623 32 1 -0.000261604 0.000615591 -0.000795440 33 6 0.000439288 0.000088048 -0.000656341 34 6 -0.002643979 -0.000818327 -0.000408390 35 1 0.001693210 0.000451389 -0.001020216 36 1 0.000177125 -0.000553889 0.001084592 37 1 0.000735723 0.001041311 0.000607275 38 6 0.000106222 0.000247890 -0.000023521 39 1 0.000014266 -0.000025268 -0.000013338 40 1 -0.000012185 -0.000031910 0.000009512 41 6 0.000162081 -0.000012165 0.000063181 42 1 -0.000026127 -0.000000614 -0.000016807 43 1 -0.000037735 -0.000019908 -0.000004134 44 6 0.000048501 -0.000032905 0.000067919 45 6 0.000035663 -0.000093572 0.000079724 46 1 0.000004978 -0.000001956 -0.000022828 47 6 0.000176859 -0.000126019 -0.000201643 48 1 -0.000217812 -0.000251342 -0.000009904 49 1 0.000275780 -0.000016549 0.000210990 50 1 -0.000196185 0.000385730 0.000052836 51 6 -0.000009364 -0.000123797 0.000030193 52 1 -0.000006957 0.000012380 -0.000008688 53 1 0.000001384 0.000014459 0.000003407 54 17 -0.000218960 -0.000284750 0.000015848 55 7 0.000456942 0.000167777 -0.000214857 56 1 -0.000025228 0.000005608 -0.000063540 57 1 -0.000064463 -0.000076287 0.000352320 58 1 0.000062315 -0.000113284 -0.000101850 59 1 -0.000082695 -0.000016928 -0.000048480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643979 RMS 0.000396011 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 = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 19.94352 # 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 2.445771 1.231030 -0.581061 2 6 0 1.654937 -0.197529 -0.500300 3 6 0 2.174881 -0.862656 0.691670 4 6 0 1.819503 -0.260158 1.982705 5 6 0 2.585215 1.114231 1.979739 6 6 0 2.211086 1.938480 0.761881 7 1 0 0.639926 0.143325 -0.276292 8 1 0 0.749849 -0.045082 2.047423 9 1 0 2.134026 -0.865290 2.835222 10 1 0 2.309358 1.625818 2.905414 11 1 0 3.662544 0.932143 2.029787 12 1 0 1.152971 2.220105 0.829628 13 6 0 1.788555 2.059826 -1.688040 14 1 0 2.170995 3.082763 -1.603184 15 1 0 2.034139 1.693052 -2.685424 16 1 0 0.701149 2.098270 -1.581906 17 6 0 3.930706 1.061156 -0.894510 18 1 0 4.082234 0.502286 -1.821664 19 1 0 4.374197 2.050219 -1.030678 20 1 0 4.492484 0.561073 -0.102709 21 6 0 3.308597 -1.810689 0.683323 22 1 0 3.004693 -2.738574 1.177119 23 1 0 3.699691 -2.041995 -0.303455 24 1 0 4.111644 -1.405655 1.309863 25 6 0 1.622033 -1.022367 -1.781316 26 1 0 1.482178 -0.364531 -2.639621 27 1 0 2.564040 -1.548714 -1.950542 28 6 0 0.444152 -2.020848 -1.738472 29 1 0 -0.492045 -1.456282 -1.759151 30 1 0 0.467971 -2.616582 -2.657051 31 6 0 -0.250515 -2.744810 0.571476 32 1 0 -0.153830 -3.488530 1.360835 33 6 0 0.488385 -2.941460 -0.548249 34 6 0 1.350844 -4.162917 -0.691468 35 1 0 2.341830 -3.928863 -1.101465 36 1 0 1.479371 -4.697331 0.253915 37 1 0 0.890436 -4.853492 -1.402768 38 6 0 -1.290242 -1.690630 0.801534 39 1 0 -1.294865 -1.415501 1.862412 40 1 0 -1.069689 -0.777950 0.241998 41 6 0 -2.721169 -2.125386 0.398512 42 1 0 -2.714527 -2.423737 -0.653957 43 1 0 -3.016303 -3.005533 0.979727 44 6 0 -3.690045 -0.985023 0.616597 45 6 0 -3.922157 -0.130407 -0.392351 46 1 0 -3.444247 -0.326059 -1.351081 47 6 0 -4.271130 -0.879597 1.995667 48 1 0 -4.940601 -1.725711 2.187319 49 1 0 -3.485263 -0.926316 2.757566 50 1 0 -4.835339 0.037832 2.161802 51 6 0 -4.736868 1.110169 -0.349408 52 1 0 -5.380962 1.206261 -1.223088 53 1 0 -5.340957 1.207527 0.549422 54 17 0 -3.656482 2.576954 -0.394534 55 7 0 3.122831 5.234670 -0.241217 56 1 0 3.858771 5.558196 0.378022 57 1 0 3.350319 5.591358 -1.164149 58 1 0 2.273495 5.708655 0.047836 59 1 0 2.770876 2.881037 0.741347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2450836 0.1645278 0.1173972 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2094.9383420934 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000093 0.000065 -0.000007 Rot= 1.000000 -0.000002 -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) = -1298.97378988 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 0.12699300D+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 -0.000467553 0.000273104 0.000265206 2 6 0.000380218 0.000029682 -0.000262438 3 6 -0.000354676 -0.000371208 0.000012274 4 6 -0.000668099 0.000211317 -0.000058831 5 6 -0.000611677 0.000030707 -0.000221252 6 6 -0.000043068 -0.000474324 0.000200124 7 1 -0.000428531 0.000250432 0.000062917 8 1 0.000447339 -0.000062120 0.000058163 9 1 0.000000033 0.000157957 -0.000206563 10 1 -0.000019505 -0.000038938 0.000070741 11 1 0.000260244 -0.000072805 0.000042343 12 1 -0.000032615 -0.000014129 0.000050274 13 6 0.000814204 0.000761868 0.000461826 14 1 -0.000270611 -0.000649747 -0.000028501 15 1 -0.000030860 -0.000057067 -0.000673515 16 1 -0.000181737 -0.000107368 -0.000009172 17 6 -0.000076651 -0.000607318 -0.000048706 18 1 0.000179508 0.000154407 -0.000020173 19 1 0.000187677 0.000331825 -0.000236083 20 1 0.000117984 -0.000096008 0.000166066 21 6 -0.000511694 0.000220809 -0.000677274 22 1 -0.000287226 -0.000652698 0.000310020 23 1 -0.000028547 0.000050982 -0.000157303 24 1 0.000473347 0.000352116 0.000519145 25 6 -0.000695885 -0.000047067 0.000436793 26 1 -0.000123247 0.000276409 -0.000334563 27 1 0.000621809 -0.000358528 -0.000057993 28 6 -0.000425471 0.000172720 0.000037887 29 1 0.000421154 -0.000108918 -0.000019510 30 1 0.000032970 -0.000015829 0.000034733 31 6 0.000188478 0.000942506 -0.001222402 32 1 0.000118209 -0.000557727 0.000619146 33 6 -0.000139552 0.000329848 0.000584957 34 6 0.002914602 0.001412570 0.000768025 35 1 -0.001508624 -0.000380644 0.000980992 36 1 -0.000221128 0.000430001 -0.001013688 37 1 -0.000977170 -0.001357423 -0.000879264 38 6 0.000261019 0.000215909 0.000105355 39 1 -0.000066610 -0.000011836 0.000011214 40 1 0.000014916 -0.000058239 -0.000001280 41 6 0.000288606 0.000054770 0.000192717 42 1 -0.000003574 -0.000001674 -0.000012340 43 1 -0.000034824 0.000009757 -0.000027485 44 6 0.000101566 -0.000057928 0.000093505 45 6 0.000067088 -0.000107253 0.000071511 46 1 0.000003613 0.000013844 -0.000025602 47 6 -0.000044723 -0.000082374 0.000173593 48 1 0.000066048 0.000143410 0.000002209 49 1 -0.000101571 -0.000011004 -0.000129900 50 1 0.000122919 -0.000131147 -0.000025000 51 6 -0.000007317 -0.000142778 0.000027336 52 1 0.000008415 0.000033154 -0.000006279 53 1 0.000011460 0.000032101 -0.000006746 54 17 -0.000258248 -0.000319200 0.000012702 55 7 0.000575629 0.000161801 -0.000460021 56 1 -0.000077782 0.000039748 -0.000057363 57 1 -0.000055458 -0.000169020 0.000483155 58 1 -0.000007083 -0.000051504 0.000007080 59 1 0.000082261 0.000080069 0.000017238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914602 RMS 0.000438127 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 = 0.17452 NET REACTION COORDINATE UP TO THIS POINT = 20.11805 # 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 2.446000 1.230941 -0.581162 2 6 0 1.653053 -0.196845 -0.502332 3 6 0 2.168124 -0.864717 0.690158 4 6 0 1.812622 -0.260423 1.980693 5 6 0 2.580157 1.112181 1.979825 6 6 0 2.210298 1.936974 0.762070 7 1 0 0.637331 0.147172 -0.280818 8 1 0 0.743798 -0.043587 2.044730 9 1 0 2.124889 -0.865698 2.833174 10 1 0 2.302516 1.622582 2.905708 11 1 0 3.657930 0.927743 2.033596 12 1 0 1.152324 2.221378 0.827871 13 6 0 1.793819 2.060388 -1.689500 14 1 0 2.175595 3.081180 -1.604695 15 1 0 2.041990 1.695677 -2.689119 16 1 0 0.705294 2.099488 -1.587114 17 6 0 3.931242 1.058829 -0.892931 18 1 0 4.083917 0.502921 -1.821678 19 1 0 4.377367 2.047939 -1.026909 20 1 0 4.490972 0.556073 -0.100583 21 6 0 3.301750 -1.811855 0.682319 22 1 0 3.002602 -2.734389 1.194529 23 1 0 3.683432 -2.053978 -0.305277 24 1 0 4.110365 -1.394604 1.296879 25 6 0 1.620269 -1.021108 -1.783410 26 1 0 1.474673 -0.361004 -2.642393 27 1 0 2.564790 -1.545649 -1.955598 28 6 0 0.443570 -2.020111 -1.739425 29 1 0 -0.490630 -1.455190 -1.761178 30 1 0 0.468006 -2.617619 -2.656846 31 6 0 -0.246394 -2.739017 0.572031 32 1 0 -0.144389 -3.480207 1.366120 33 6 0 0.490892 -2.937588 -0.547863 34 6 0 1.354212 -4.158904 -0.691116 35 1 0 2.339842 -3.930807 -1.105391 36 1 0 1.485652 -4.685941 0.255923 37 1 0 0.879461 -4.861476 -1.392573 38 6 0 -1.287229 -1.686503 0.802208 39 1 0 -1.292001 -1.409677 1.862654 40 1 0 -1.068699 -0.774516 0.240900 41 6 0 -2.717407 -2.124824 0.400692 42 1 0 -2.710495 -2.424561 -0.651443 43 1 0 -3.010173 -3.005046 0.983028 44 6 0 -3.688623 -0.986167 0.617962 45 6 0 -3.921268 -0.132139 -0.391317 46 1 0 -3.442402 -0.327368 -1.349770 47 6 0 -4.270439 -0.881328 1.996755 48 1 0 -4.936006 -1.730371 2.189662 49 1 0 -3.483986 -0.923408 2.758457 50 1 0 -4.838710 0.033917 2.161568 51 6 0 -4.737192 1.107696 -0.349009 52 1 0 -5.381188 1.202939 -1.222878 53 1 0 -5.341500 1.204917 0.549675 54 17 0 -3.657852 2.575185 -0.394371 55 7 0 3.129945 5.234387 -0.241546 56 1 0 3.867417 5.553880 0.377629 57 1 0 3.355309 5.596594 -1.161524 58 1 0 2.281579 5.705408 0.052973 59 1 0 2.772902 2.878511 0.743374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2453107 0.1645670 0.1174754 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2095.5648351371 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000055 0.000038 0.000071 Rot= 1.000000 0.000020 0.000001 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) = -1298.97382173 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 0.12812800D+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 0.000021712 -0.000415512 0.000026413 2 6 -0.000331877 0.000571972 -0.000361065 3 6 -0.000569680 0.000106513 -0.000046812 4 6 -0.000464021 0.000053022 -0.000233435 5 6 0.000030990 -0.000423809 0.000188361 6 6 -0.000099793 0.000488451 -0.000076033 7 1 0.000198636 -0.000066490 -0.000022935 8 1 0.000117624 -0.000029468 0.000011095 9 1 0.000083332 -0.000100509 0.000118417 10 1 0.000026195 0.000114001 -0.000049995 11 1 -0.000346512 0.000105624 -0.000088188 12 1 0.000241407 -0.000081300 0.000037828 13 6 -0.000328907 -0.000406427 -0.000964169 14 1 0.000235711 0.000730804 0.000303083 15 1 -0.000262284 0.000024060 0.000602409 16 1 0.000272028 -0.000090974 -0.000073082 17 6 0.000395042 -0.000207728 0.000272782 18 1 0.000076477 0.000000309 0.000079869 19 1 -0.000072601 -0.000101616 -0.000036841 20 1 -0.000004601 0.000089167 -0.000201225 21 6 -0.000433744 -0.000906268 0.001104504 22 1 0.000486382 0.000734547 -0.000622410 23 1 0.000161139 -0.000106770 -0.000076194 24 1 -0.000210211 -0.000242625 -0.000168634 25 6 -0.000029104 0.000828137 -0.001235282 26 1 0.000431840 -0.000779630 0.000962516 27 1 -0.000423863 0.000239214 0.000033259 28 6 0.000432979 -0.000236307 -0.000179014 29 1 -0.000531549 0.000195344 0.000046261 30 1 -0.000017854 0.000024154 0.000041845 31 6 0.000466331 -0.000004251 0.000783482 32 1 -0.000116141 0.000323305 -0.000487581 33 6 0.000218520 0.000088496 -0.000239824 34 6 -0.002341789 -0.001811668 -0.000818406 35 1 0.000565727 0.000106993 -0.000569555 36 1 0.000139476 -0.000170031 0.000155969 37 1 0.001537936 0.001925930 0.001555967 38 6 0.000080218 0.000240889 -0.000012200 39 1 0.000005056 -0.000072372 -0.000023705 40 1 -0.000018553 0.000004329 -0.000014436 41 6 0.000204191 0.000035167 0.000136625 42 1 -0.000039854 0.000028869 0.000015324 43 1 -0.000041599 0.000039264 -0.000022515 44 6 0.000118501 -0.000095387 0.000075283 45 6 0.000075703 -0.000092412 0.000017516 46 1 -0.000027937 0.000031186 0.000029799 47 6 -0.000005046 -0.000113624 0.000197310 48 1 0.000102523 0.000220726 -0.000005450 49 1 -0.000171544 -0.000007654 -0.000122245 50 1 0.000151266 -0.000189177 -0.000026791 51 6 -0.000003928 -0.000150401 -0.000002309 52 1 0.000016294 0.000034802 0.000003915 53 1 0.000004976 0.000024030 -0.000003968 54 17 -0.000264372 -0.000315688 0.000009331 55 7 0.000779118 -0.000450089 0.000264402 56 1 0.000012246 0.000052507 0.000111260 57 1 0.000062322 0.000155994 -0.000498005 58 1 -0.000427345 0.000213248 0.000105018 59 1 -0.000167190 -0.000162868 -0.000007539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341789 RMS 0.000446258 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 = 0.17593 NET REACTION COORDINATE UP TO THIS POINT = 20.29398 # 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 2.446627 1.229923 -0.582516 2 6 0 1.651479 -0.192735 -0.505912 3 6 0 2.161904 -0.865864 0.688339 4 6 0 1.806604 -0.260523 1.978565 5 6 0 2.575439 1.110435 1.979626 6 6 0 2.209538 1.936812 0.760824 7 1 0 0.636042 0.153120 -0.286087 8 1 0 0.738333 -0.042590 2.041571 9 1 0 2.116285 -0.867609 2.831354 10 1 0 2.295562 1.621741 2.904461 11 1 0 3.651983 0.925596 2.035478 12 1 0 1.152745 2.220946 0.825544 13 6 0 1.797461 2.063196 -1.691968 14 1 0 2.179636 3.085575 -1.597188 15 1 0 2.048237 1.702267 -2.691604 16 1 0 0.708952 2.098933 -1.593924 17 6 0 3.933688 1.055460 -0.890475 18 1 0 4.090730 0.496651 -1.816619 19 1 0 4.380685 2.042567 -1.027454 20 1 0 4.490819 0.555376 -0.096155 21 6 0 3.295451 -1.815335 0.685068 22 1 0 3.005044 -2.731454 1.210655 23 1 0 3.670671 -2.071759 -0.303432 24 1 0 4.108591 -1.386753 1.287454 25 6 0 1.618175 -1.017885 -1.786573 26 1 0 1.478647 -0.361814 -2.643729 27 1 0 2.561490 -1.542484 -1.956530 28 6 0 0.443038 -2.019478 -1.741299 29 1 0 -0.495051 -1.457534 -1.762571 30 1 0 0.467988 -2.618362 -2.657645 31 6 0 -0.241818 -2.733662 0.573790 32 1 0 -0.137891 -3.472685 1.368317 33 6 0 0.492632 -2.935312 -0.547883 34 6 0 1.353764 -4.157711 -0.689278 35 1 0 2.339701 -3.927453 -1.106671 36 1 0 1.488511 -4.686184 0.255742 37 1 0 0.889597 -4.850991 -1.391481 38 6 0 -1.284575 -1.682820 0.802604 39 1 0 -1.289192 -1.404742 1.862661 40 1 0 -1.068382 -0.770991 0.239912 41 6 0 -2.714080 -2.124638 0.402526 42 1 0 -2.707341 -2.425586 -0.649156 43 1 0 -3.004692 -3.004480 0.986407 44 6 0 -3.687061 -0.987510 0.619166 45 6 0 -3.920343 -0.133888 -0.390285 46 1 0 -3.440608 -0.328458 -1.348392 47 6 0 -4.268896 -0.883120 1.997924 48 1 0 -4.936920 -1.728812 2.190498 49 1 0 -3.483692 -0.929130 2.759151 50 1 0 -4.832862 0.032872 2.164003 51 6 0 -4.737538 1.105132 -0.348465 52 1 0 -5.381340 1.199586 -1.222534 53 1 0 -5.342188 1.201983 0.550057 54 17 0 -3.659376 2.573413 -0.394019 55 7 0 3.136443 5.233959 -0.241482 56 1 0 3.879214 5.549575 0.373957 57 1 0 3.352198 5.604890 -1.161928 58 1 0 2.289589 5.702267 0.065622 59 1 0 2.772280 2.877078 0.743966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2454556 0.1645943 0.1175328 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2095.9509609365 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000182 0.000051 0.000104 Rot= 1.000000 0.000002 0.000011 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) = -1298.97384424 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 0.13042314D+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 0.000355035 0.000020160 -0.000423533 2 6 -0.000114235 -0.000478502 0.000240328 3 6 -0.000463664 -0.000253803 -0.000343335 4 6 -0.000358153 -0.000336565 0.000052026 5 6 -0.000513299 0.000129096 -0.000066323 6 6 0.000320558 -0.000583503 -0.000002160 7 1 0.000130236 -0.000168621 0.000103892 8 1 -0.000158255 0.000079914 0.000011522 9 1 0.000024310 0.000130976 -0.000113757 10 1 0.000107604 0.000056085 -0.000067739 11 1 0.000291223 -0.000056301 0.000029043 12 1 -0.000552912 0.000199072 -0.000061297 13 6 0.000814660 0.000648056 0.000274120 14 1 -0.000484946 -0.000671794 -0.000335113 15 1 0.000143211 0.000037600 0.000257254 16 1 -0.000055143 0.000144335 0.000114346 17 6 -0.000542651 -0.000250167 -0.000186341 18 1 -0.000231177 -0.000105275 -0.000038836 19 1 0.000161184 0.000599037 0.000024760 20 1 0.000278482 -0.000195316 0.000422369 21 6 0.000106376 -0.000170011 -0.000569897 22 1 -0.000023882 0.000322153 -0.000071580 23 1 -0.000119053 0.000508539 0.001038676 24 1 -0.000520289 -0.000444408 -0.000562946 25 6 0.000037985 -0.000884159 0.001292999 26 1 -0.000538377 0.001093129 -0.001383270 27 1 0.000456325 -0.000299087 0.000047328 28 6 -0.000559415 0.000342800 -0.000010883 29 1 0.000568686 -0.000229502 -0.000010199 30 1 0.000033006 0.000011389 -0.000033814 31 6 0.000296484 0.000465427 0.000154153 32 1 -0.000063138 -0.000085686 -0.000006048 33 6 0.000043435 0.000330977 0.000078829 34 6 0.002293661 0.002677326 0.001002694 35 1 -0.000091978 0.000042752 0.000370870 36 1 -0.000087738 -0.000223964 0.000460236 37 1 -0.001860786 -0.002349715 -0.002010888 38 6 0.000202936 0.000368567 0.000017065 39 1 -0.000047963 -0.000029186 0.000008527 40 1 -0.000000343 -0.000082221 0.000025203 41 6 0.000233441 0.000007432 0.000165836 42 1 -0.000036252 -0.000013980 -0.000040915 43 1 -0.000057758 -0.000002261 -0.000036876 44 6 0.000125428 -0.000106832 0.000096265 45 6 0.000069932 -0.000089134 0.000056188 46 1 -0.000026030 0.000016436 -0.000002185 47 6 0.000374357 -0.000200237 -0.000316025 48 1 -0.000353742 -0.000408214 -0.000025179 49 1 0.000397893 -0.000014154 0.000308760 50 1 -0.000373237 0.000639092 0.000076441 51 6 0.000002010 -0.000148671 0.000022894 52 1 -0.000000837 0.000028121 -0.000002535 53 1 0.000011202 0.000018615 -0.000009027 54 17 -0.000269591 -0.000308886 0.000014664 55 7 0.000250500 0.000493455 -0.000287664 56 1 -0.000126091 -0.000016358 -0.000201985 57 1 -0.000130496 -0.000269469 0.000723529 58 1 0.000406240 -0.000236126 -0.000255194 59 1 0.000225035 0.000301565 -0.000015274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677326 RMS 0.000510184 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 = 0.17384 NET REACTION COORDINATE UP TO THIS POINT = 20.46783 # 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 2.447678 1.229993 -0.583551 2 6 0 1.649897 -0.193408 -0.507423 3 6 0 2.155524 -0.867506 0.686953 4 6 0 1.798802 -0.261187 1.976851 5 6 0 2.570788 1.108631 1.978751 6 6 0 2.209915 1.936570 0.759501 7 1 0 0.634932 0.154027 -0.289146 8 1 0 0.730212 -0.039852 2.037376 9 1 0 2.105429 -0.867888 2.830220 10 1 0 2.291657 1.622602 2.902240 11 1 0 3.647262 0.919871 2.035936 12 1 0 1.151865 2.227276 0.819983 13 6 0 1.801756 2.065360 -1.692045 14 1 0 2.180635 3.086516 -1.596489 15 1 0 2.055666 1.705557 -2.690916 16 1 0 0.713908 2.100608 -1.595996 17 6 0 3.934564 1.052473 -0.888723 18 1 0 4.092200 0.489616 -1.812249 19 1 0 4.385990 2.039461 -1.025966 20 1 0 4.488323 0.550970 -0.090196 21 6 0 3.288610 -1.817404 0.684592 22 1 0 2.999954 -2.729068 1.214303 23 1 0 3.662855 -2.073785 -0.300298 24 1 0 4.102518 -1.388391 1.279680 25 6 0 1.617402 -1.017343 -1.788487 26 1 0 1.469266 -0.357693 -2.647798 27 1 0 2.562641 -1.539866 -1.961483 28 6 0 0.442700 -2.018945 -1.742186 29 1 0 -0.493610 -1.456959 -1.764289 30 1 0 0.468187 -2.619152 -2.657740 31 6 0 -0.237052 -2.727993 0.575968 32 1 0 -0.131142 -3.465037 1.371163 33 6 0 0.494642 -2.931800 -0.547723 34 6 0 1.357298 -4.153437 -0.689566 35 1 0 2.339057 -3.926233 -1.117854 36 1 0 1.500972 -4.674466 0.261007 37 1 0 0.876612 -4.860318 -1.381875 38 6 0 -1.282092 -1.678889 0.803048 39 1 0 -1.286996 -1.398392 1.862468 40 1 0 -1.068118 -0.767993 0.238168 41 6 0 -2.711026 -2.124535 0.404648 42 1 0 -2.704835 -2.427308 -0.646540 43 1 0 -2.999556 -3.003809 0.990412 44 6 0 -3.685337 -0.988481 0.620588 45 6 0 -3.919646 -0.135625 -0.389297 46 1 0 -3.439858 -0.330109 -1.347302 47 6 0 -4.267614 -0.884283 1.999219 48 1 0 -4.941591 -1.726108 2.188155 49 1 0 -3.484013 -0.937992 2.761482 50 1 0 -4.826011 0.034831 2.167322 51 6 0 -4.738003 1.102629 -0.347973 52 1 0 -5.381987 1.196053 -1.222023 53 1 0 -5.342737 1.199045 0.550534 54 17 0 -3.661029 2.571760 -0.394108 55 7 0 3.142617 5.233921 -0.241245 56 1 0 3.889612 5.545741 0.370935 57 1 0 3.352117 5.611322 -1.160137 58 1 0 2.297566 5.698820 0.074132 59 1 0 2.777913 2.875388 0.743822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2456575 0.1646316 0.1175958 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2096.4928730272 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000028 0.000045 0.000038 Rot= 1.000000 0.000008 -0.000001 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) = -1298.97389010 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 0.13166914D+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 0.000285728 -0.000202763 0.000050689 2 6 -0.000030373 0.000516682 -0.000386978 3 6 -0.000299990 -0.000320011 0.000158651 4 6 -0.000859773 0.000397014 -0.000393947 5 6 -0.000274445 -0.000012756 -0.000133545 6 6 -0.000558670 0.000522567 -0.000034286 7 1 -0.000022790 -0.000020753 0.000004579 8 1 0.000397900 -0.000122074 0.000021456 9 1 0.000099601 -0.000111892 0.000171786 10 1 0.000069735 -0.000138194 0.000078450 11 1 -0.000117956 0.000142514 0.000026548 12 1 0.001088493 -0.000383128 0.000123499 13 6 0.000480807 -0.000650022 -0.000174219 14 1 0.000289407 0.000563613 -0.000027701 15 1 0.000037688 -0.000008578 -0.000042081 16 1 -0.000667078 0.000042799 0.000021566 17 6 0.000582009 -0.000223306 0.000826103 18 1 -0.000167027 0.000081494 -0.000158518 19 1 -0.000373850 -0.000477175 0.000083411 20 1 -0.000229789 0.000500445 -0.000550190 21 6 -0.001299642 0.000692156 0.000050671 22 1 -0.000263022 -0.000915245 0.000406942 23 1 0.000364179 -0.000380499 -0.001293892 24 1 0.000826854 0.000555833 0.000878873 25 6 -0.000251333 0.000994388 -0.001378060 26 1 0.000466870 -0.000844283 0.001131584 27 1 -0.000297328 0.000154594 0.000003512 28 6 0.000245934 -0.000160621 -0.000193971 29 1 -0.000302105 0.000165508 0.000021716 30 1 -0.000020289 0.000015756 0.000035389 31 6 0.000260659 0.000670953 -0.000494841 32 1 0.000059792 -0.000338773 0.000356521 33 6 0.000195936 0.000104086 0.000246315 34 6 -0.000908052 -0.001772682 -0.000394666 35 1 -0.000402601 -0.000194860 -0.000027993 36 1 -0.000121206 0.000380627 -0.000891196 37 1 0.001343990 0.001653487 0.001495615 38 6 0.000220357 0.000226076 0.000001874 39 1 -0.000045266 -0.000046784 -0.000002541 40 1 -0.000003781 -0.000043523 0.000005393 41 6 0.000279099 0.000016152 0.000175659 42 1 -0.000012011 0.000002802 -0.000022918 43 1 -0.000057457 -0.000000500 -0.000039230 44 6 0.000110234 -0.000055919 0.000106042 45 6 0.000076709 -0.000108549 0.000115396 46 1 0.000005523 -0.000001918 -0.000050260 47 6 0.000238909 -0.000190594 -0.000355038 48 1 -0.000345162 -0.000415517 -0.000000145 49 1 0.000446044 -0.000001227 0.000286179 50 1 -0.000342548 0.000618395 0.000075315 51 6 0.000003380 -0.000161173 0.000042408 52 1 0.000005806 0.000037625 -0.000002962 53 1 0.000009605 0.000041226 -0.000001680 54 17 -0.000295367 -0.000318817 0.000012403 55 7 0.000598292 0.000197035 -0.000279581 56 1 -0.000191104 0.000003258 -0.000098844 57 1 -0.000100130 -0.000233182 0.000413227 58 1 0.000085867 0.000004649 -0.000047835 59 1 -0.000315265 -0.000446416 0.000049347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772682 RMS 0.000452839 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 = 0.17092 NET REACTION COORDINATE UP TO THIS POINT = 20.63875 # 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 2.448528 1.228350 -0.582853 2 6 0 1.648115 -0.191236 -0.510586 3 6 0 2.149022 -0.869528 0.685275 4 6 0 1.791769 -0.260945 1.974417 5 6 0 2.567792 1.106885 1.978466 6 6 0 2.209569 1.935246 0.759772 7 1 0 0.633183 0.156334 -0.294321 8 1 0 0.724088 -0.037931 2.033435 9 1 0 2.094432 -0.869678 2.829012 10 1 0 2.288935 1.619872 2.902365 11 1 0 3.643410 0.916650 2.037308 12 1 0 1.154558 2.222585 0.821505 13 6 0 1.806665 2.065373 -1.692913 14 1 0 2.190261 3.086297 -1.597706 15 1 0 2.064279 1.705090 -2.690970 16 1 0 0.715843 2.105771 -1.601376 17 6 0 3.934182 1.050570 -0.886990 18 1 0 4.089087 0.488239 -1.811519 19 1 0 4.382983 2.036825 -1.023883 20 1 0 4.489214 0.552279 -0.091299 21 6 0 3.281950 -1.818183 0.685011 22 1 0 3.000618 -2.723750 1.237396 23 1 0 3.646504 -2.092623 -0.302671 24 1 0 4.102640 -1.374376 1.267162 25 6 0 1.615558 -1.014305 -1.792414 26 1 0 1.469957 -0.356362 -2.649787 27 1 0 2.560608 -1.536355 -1.965385 28 6 0 0.442222 -2.018084 -1.744333 29 1 0 -0.495906 -1.457689 -1.765882 30 1 0 0.467531 -2.619674 -2.658814 31 6 0 -0.232192 -2.722094 0.577069 32 1 0 -0.121114 -3.456339 1.376400 33 6 0 0.497427 -2.928636 -0.547392 34 6 0 1.357834 -4.151690 -0.687812 35 1 0 2.337295 -3.926790 -1.121258 36 1 0 1.504376 -4.669254 0.261835 37 1 0 0.878081 -4.856324 -1.375420 38 6 0 -1.279094 -1.674988 0.803410 39 1 0 -1.284326 -1.392740 1.862369 40 1 0 -1.067594 -0.764594 0.236781 41 6 0 -2.707335 -2.124254 0.406836 42 1 0 -2.701461 -2.428618 -0.643917 43 1 0 -2.993901 -3.003146 0.994110 44 6 0 -3.683303 -0.989398 0.622056 45 6 0 -3.918461 -0.137364 -0.388280 46 1 0 -3.438369 -0.331767 -1.346203 47 6 0 -4.267380 -0.885787 2.000068 48 1 0 -4.943259 -1.728580 2.185570 49 1 0 -3.484084 -0.941049 2.764316 50 1 0 -4.826644 0.034795 2.168272 51 6 0 -4.738133 1.100051 -0.347486 52 1 0 -5.382200 1.192520 -1.221591 53 1 0 -5.343026 1.196255 0.550925 54 17 0 -3.662478 2.570025 -0.393927 55 7 0 3.148398 5.233570 -0.240572 56 1 0 3.899952 5.544210 0.366771 57 1 0 3.357070 5.605861 -1.159188 58 1 0 2.306794 5.701830 0.077113 59 1 0 2.775521 2.873119 0.745692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2458683 0.1646694 0.1176729 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2097.1230255420 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000103 0.000030 0.000029 Rot= 1.000000 0.000026 0.000001 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) = -1298.97393100 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 0.13280918D+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 -0.000680289 0.000149632 -0.000008187 2 6 0.000200204 -0.000111121 -0.000036646 3 6 -0.000749570 0.000233208 -0.000355497 4 6 -0.000055884 -0.000187949 0.000219050 5 6 -0.000471176 -0.000529643 0.000194812 6 6 0.000640688 -0.000834345 -0.000100854 7 1 -0.000233300 0.000154022 0.000099134 8 1 0.000032473 0.000109375 -0.000020438 9 1 0.000012002 0.000274368 -0.000302995 10 1 -0.000031453 0.000037935 0.000120337 11 1 0.000193574 -0.000104790 0.000021301 12 1 -0.001207711 0.000429344 -0.000081728 13 6 -0.000469737 0.000504762 -0.000250229 14 1 -0.000198088 -0.000216490 0.000023027 15 1 -0.000212304 -0.000053794 0.000070910 16 1 0.001177093 -0.000157621 -0.000016408 17 6 -0.000247825 -0.000298002 -0.000650203 18 1 0.000139601 0.000147909 0.000006147 19 1 0.000239508 0.000539197 -0.000258753 20 1 0.000518491 -0.000584156 0.000809104 21 6 0.000343453 -0.001631052 0.000726197 22 1 0.000565744 0.001370882 -0.001041621 23 1 -0.000222023 0.000415236 0.001190039 24 1 -0.000729649 -0.000562340 -0.000711673 25 6 0.000065853 -0.000276972 0.000308452 26 1 -0.000153666 0.000262698 -0.000295515 27 1 0.000003772 -0.000038696 0.000047230 28 6 -0.000068625 0.000096581 0.000012387 29 1 0.000124198 -0.000054016 0.000011145 30 1 0.000011018 -0.000034083 -0.000005178 31 6 0.000444060 0.000112498 0.000764503 32 1 -0.000182443 0.000306925 -0.000500335 33 6 0.000076180 0.000276869 -0.000288349 34 6 0.000329192 0.000674728 -0.000002154 35 1 0.000036628 -0.000024985 0.000052238 36 1 0.000041625 -0.000209112 0.000254958 37 1 -0.000277012 -0.000333293 -0.000262350 38 6 0.000173502 0.000306380 0.000017152 39 1 -0.000000959 -0.000061670 -0.000024944 40 1 -0.000012674 -0.000047699 0.000017197 41 6 0.000224627 0.000018005 0.000166893 42 1 -0.000029182 0.000020791 -0.000015115 43 1 -0.000041778 -0.000000442 -0.000028771 44 6 0.000057166 0.000003175 0.000110944 45 6 0.000084080 -0.000097625 0.000073992 46 1 0.000006307 0.000019360 -0.000021528 47 6 -0.000219075 -0.000042992 0.000248157 48 1 0.000202400 0.000273029 0.000046585 49 1 -0.000217523 0.000013078 -0.000241284 50 1 0.000272266 -0.000363058 -0.000059859 51 6 -0.000001126 -0.000151230 0.000018292 52 1 0.000015140 0.000037401 -0.000002385 53 1 0.000006559 0.000030565 -0.000002745 54 17 -0.000294397 -0.000305599 0.000001972 55 7 0.001062562 -0.000696281 0.001384075 56 1 -0.000399439 -0.000113829 0.000086795 57 1 -0.000007954 0.000502700 -0.001499863 58 1 -0.000252533 0.000279399 0.000012451 59 1 0.000367429 0.000522829 -0.000029869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631052 RMS 0.000407611 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 20.81219 # 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 2.448347 1.228728 -0.584563 2 6 0 1.646460 -0.189436 -0.512673 3 6 0 2.142271 -0.870649 0.683764 4 6 0 1.785378 -0.261721 1.972767 5 6 0 2.560911 1.104112 1.979197 6 6 0 2.208351 1.934319 0.758945 7 1 0 0.630862 0.161902 -0.298662 8 1 0 0.718367 -0.037014 2.030988 9 1 0 2.086988 -0.869666 2.826548 10 1 0 2.279391 1.616460 2.902992 11 1 0 3.636902 0.912206 2.042280 12 1 0 1.151226 2.228745 0.816007 13 6 0 1.810240 2.067135 -1.696264 14 1 0 2.195787 3.086821 -1.603085 15 1 0 2.065884 1.702763 -2.692309 16 1 0 0.723249 2.108947 -1.602185 17 6 0 3.936290 1.048339 -0.884785 18 1 0 4.092451 0.490541 -1.811822 19 1 0 4.389064 2.035244 -1.017031 20 1 0 4.487800 0.542797 -0.086016 21 6 0 3.275410 -1.821160 0.685742 22 1 0 2.998924 -2.722631 1.236582 23 1 0 3.638636 -2.095068 -0.299342 24 1 0 4.096435 -1.374741 1.260714 25 6 0 1.614925 -1.012903 -1.793936 26 1 0 1.468612 -0.354803 -2.651413 27 1 0 2.559424 -1.534626 -1.966277 28 6 0 0.442471 -2.016994 -1.745694 29 1 0 -0.495488 -1.457272 -1.767973 30 1 0 0.468456 -2.620210 -2.659173 31 6 0 -0.226853 -2.715421 0.578976 32 1 0 -0.114917 -3.447843 1.377890 33 6 0 0.499509 -2.924920 -0.547613 34 6 0 1.358670 -4.148777 -0.687377 35 1 0 2.336360 -3.926733 -1.126216 36 1 0 1.508865 -4.663794 0.263115 37 1 0 0.875255 -4.855087 -1.370675 38 6 0 -1.275741 -1.670241 0.804190 39 1 0 -1.281141 -1.386723 1.862735 40 1 0 -1.066697 -0.760269 0.235991 41 6 0 -2.703262 -2.123709 0.408978 42 1 0 -2.697240 -2.429043 -0.641499 43 1 0 -2.987418 -3.002788 0.997190 44 6 0 -3.681964 -0.990772 0.623481 45 6 0 -3.917241 -0.139097 -0.387026 46 1 0 -3.435538 -0.332553 -1.344501 47 6 0 -4.266865 -0.887945 2.001095 48 1 0 -4.942604 -1.730422 2.187083 49 1 0 -3.483222 -0.943628 2.764609 50 1 0 -4.824992 0.032679 2.169661 51 6 0 -4.738501 1.097315 -0.346852 52 1 0 -5.382361 1.188956 -1.221185 53 1 0 -5.343746 1.193251 0.551366 54 17 0 -3.664259 2.568154 -0.393479 55 7 0 3.156514 5.232244 -0.240648 56 1 0 3.909681 5.546295 0.360900 57 1 0 3.355512 5.606375 -1.163806 58 1 0 2.316064 5.699992 0.082943 59 1 0 2.780153 2.871158 0.747771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2460816 0.1646969 0.1177458 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2097.6647533071 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000111 0.000060 -0.000019 Rot= 1.000000 0.000015 0.000001 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) = -1298.97398103 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 0.13458801D+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 0.000535790 -0.000003853 0.000295255 2 6 -0.000474068 0.000360125 -0.000146687 3 6 -0.000341464 -0.000291733 -0.000068686 4 6 -0.000620404 -0.000095353 -0.000382389 5 6 0.000165886 0.000033895 -0.000094169 6 6 -0.000410238 0.001103474 0.000004287 7 1 0.000480073 -0.000312279 -0.000025822 8 1 -0.000249070 0.000033728 0.000024648 9 1 0.000130627 -0.000337806 0.000373863 10 1 0.000048570 0.000104717 -0.000127793 11 1 -0.000317463 0.000170886 -0.000121925 12 1 0.001014867 -0.000334191 0.000103465 13 6 0.001346469 -0.000178614 0.000615610 14 1 0.000058706 0.000051765 0.000080298 15 1 -0.000060019 -0.000084114 -0.000515188 16 1 -0.001180100 0.000068544 -0.000086359 17 6 0.000407028 -0.000327710 0.000921215 18 1 0.000170682 -0.000055963 0.000118119 19 1 -0.000229460 -0.000431728 0.000101679 20 1 -0.000591493 0.000680358 -0.001154676 21 6 -0.000541852 0.001257769 -0.000511790 22 1 -0.000412480 -0.001222646 0.000834362 23 1 0.000309446 -0.000163918 -0.000772127 24 1 0.000288834 0.000125726 0.000394484 25 6 -0.000326330 0.000209887 0.000049256 26 1 -0.000061197 0.000082062 -0.000215254 27 1 0.000450794 -0.000166015 -0.000041744 28 6 -0.000000014 -0.000068903 -0.000119801 29 1 -0.000174894 0.000055163 0.000019126 30 1 0.000006109 0.000028966 0.000030619 31 6 0.000258702 0.000605112 -0.000166922 32 1 0.000020766 -0.000283561 0.000244179 33 6 0.000060667 0.000168071 0.000051162 34 6 0.000352764 0.000566741 -0.000009801 35 1 0.000027991 0.000047141 0.000074062 36 1 0.000028377 -0.000177619 0.000242741 37 1 -0.000321268 -0.000352134 -0.000262030 38 6 0.000111100 0.000303961 -0.000005787 39 1 -0.000019703 -0.000024751 0.000001737 40 1 -0.000027214 -0.000053300 0.000032575 41 6 0.000195794 0.000062301 0.000156112 42 1 -0.000027253 0.000016542 -0.000010470 43 1 -0.000024880 0.000030116 -0.000023664 44 6 0.000155882 -0.000137820 0.000068060 45 6 0.000076633 -0.000060670 -0.000021520 46 1 -0.000048318 0.000038376 0.000060571 47 6 0.000065546 -0.000132002 0.000162371 48 1 0.000096759 0.000161318 -0.000009561 49 1 -0.000130842 0.000011197 -0.000067043 50 1 0.000056395 -0.000112676 -0.000017128 51 6 0.000002952 -0.000146752 0.000003283 52 1 0.000002601 0.000019069 -0.000005742 53 1 0.000007261 0.000006058 -0.000008786 54 17 -0.000276993 -0.000267568 0.000004111 55 7 -0.000095114 0.000261031 -0.001191336 56 1 0.000645930 0.000201958 0.000470729 57 1 -0.000180178 -0.000399358 0.000829898 58 1 0.000027667 -0.000086004 -0.000127022 59 1 -0.000465360 -0.000557020 -0.000056655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346469 RMS 0.000368128 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 = 0.17246 NET REACTION COORDINATE UP TO THIS POINT = 20.98465 # 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 2.449522 1.227546 -0.583525 2 6 0 1.644998 -0.187147 -0.515180 3 6 0 2.135965 -0.872630 0.682158 4 6 0 1.776993 -0.262693 1.970805 5 6 0 2.557974 1.102125 1.978868 6 6 0 2.208882 1.935151 0.758839 7 1 0 0.630601 0.162840 -0.302249 8 1 0 0.709377 -0.033713 2.025282 9 1 0 2.072913 -0.873437 2.826842 10 1 0 2.275851 1.615828 2.901713 11 1 0 3.631932 0.908649 2.042271 12 1 0 1.154924 2.227769 0.816280 13 6 0 1.815004 2.066952 -1.695706 14 1 0 2.204313 3.086012 -1.602151 15 1 0 2.070081 1.703217 -2.693198 16 1 0 0.724272 2.114490 -1.606759 17 6 0 3.936406 1.046145 -0.883223 18 1 0 4.096010 0.486098 -1.808208 19 1 0 4.388023 2.031859 -1.017831 20 1 0 4.488864 0.547090 -0.087537 21 6 0 3.269054 -1.822519 0.685781 22 1 0 2.996290 -2.719682 1.253032 23 1 0 3.628758 -2.107224 -0.299472 24 1 0 4.092206 -1.369632 1.253261 25 6 0 1.613620 -1.010633 -1.796337 26 1 0 1.463075 -0.352365 -2.654528 27 1 0 2.561675 -1.529442 -1.970765 28 6 0 0.442420 -2.016835 -1.746948 29 1 0 -0.496876 -1.458447 -1.769963 30 1 0 0.469861 -2.621388 -2.659324 31 6 0 -0.222070 -2.709383 0.580816 32 1 0 -0.106260 -3.439273 1.382318 33 6 0 0.501330 -2.922061 -0.547633 34 6 0 1.359783 -4.146461 -0.687377 35 1 0 2.333316 -3.927505 -1.137670 36 1 0 1.520173 -4.655025 0.267146 37 1 0 0.865434 -4.859125 -1.360620 38 6 0 -1.273293 -1.666085 0.804654 39 1 0 -1.278988 -1.380447 1.862646 40 1 0 -1.066610 -0.756627 0.234910 41 6 0 -2.699860 -2.123349 0.410512 42 1 0 -2.693407 -2.429575 -0.639672 43 1 0 -2.981689 -3.002327 0.999818 44 6 0 -3.680400 -0.992112 0.624471 45 6 0 -3.916158 -0.140679 -0.386124 46 1 0 -3.433223 -0.333145 -1.343073 47 6 0 -4.265277 -0.889814 2.002084 48 1 0 -4.949201 -1.724788 2.185325 49 1 0 -3.483625 -0.957229 2.765102 50 1 0 -4.812677 0.034857 2.174372 51 6 0 -4.738875 1.094711 -0.346475 52 1 0 -5.382654 1.185195 -1.221003 53 1 0 -5.344507 1.189878 0.551593 54 17 0 -3.666014 2.566549 -0.393375 55 7 0 3.161850 5.232658 -0.240674 56 1 0 3.929576 5.543413 0.349325 57 1 0 3.350348 5.598629 -1.168498 58 1 0 2.328087 5.706773 0.093237 59 1 0 2.778678 2.870007 0.747714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2462656 0.1647335 0.1178099 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2098.1720370711 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000113 0.000023 -0.000023 Rot= 1.000000 0.000030 -0.000009 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) = -1298.97399920 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 0.13542950D+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 -0.000271020 -0.000011405 -0.000268246 2 6 0.000431586 -0.000489953 0.000174835 3 6 -0.000541176 0.000013765 -0.000136208 4 6 -0.000577888 0.000043932 0.000176164 5 6 -0.001120868 0.000129958 -0.000107588 6 6 0.000398329 -0.001692436 0.000151736 7 1 -0.000535008 0.000243592 0.000086748 8 1 0.000624609 -0.000117624 0.000017654 9 1 -0.000059788 0.000446647 -0.000526915 10 1 0.000114409 -0.000045687 0.000001068 11 1 0.000689369 -0.000214935 0.000095892 12 1 -0.001137866 0.000327323 -0.000045406 13 6 -0.000609803 0.000843018 -0.000430090 14 1 -0.000230820 -0.000354099 0.000015744 15 1 -0.000000338 -0.000027012 0.000121923 16 1 0.001113999 -0.000183902 0.000150612 17 6 -0.000309072 0.000479927 -0.001057016 18 1 -0.000175671 -0.000026769 -0.000050771 19 1 0.000074288 0.000406130 -0.000128963 20 1 0.000669184 -0.000916628 0.001371505 21 6 -0.000645302 -0.001161403 0.000440487 22 1 0.000256172 0.000714602 -0.000792013 23 1 -0.000163530 0.000125738 0.000441710 24 1 0.000316557 0.000185970 0.000098657 25 6 0.000447763 0.000240316 -0.000853314 26 1 0.000183197 -0.000360778 0.000431778 27 1 -0.000799495 0.000294420 0.000114796 28 6 -0.000067716 0.000229660 -0.000196054 29 1 0.000133795 -0.000053035 -0.000010616 30 1 -0.000033306 0.000003643 -0.000039536 31 6 0.000405158 0.000363162 -0.000012698 32 1 -0.000063187 -0.000038073 -0.000063163 33 6 0.000183092 0.000159565 0.000328985 34 6 -0.000230614 -0.000901180 0.000287207 35 1 -0.000329729 -0.000099369 0.000024451 36 1 -0.000187915 0.000316786 -0.000900754 37 1 0.000725238 0.000734339 0.000741993 38 6 0.000212073 0.000270191 0.000028667 39 1 -0.000034233 -0.000073902 -0.000013204 40 1 -0.000005517 -0.000025639 -0.000020839 41 6 0.000261682 0.000032042 0.000105136 42 1 -0.000050264 -0.000013571 -0.000021109 43 1 -0.000061057 -0.000019727 -0.000011872 44 6 0.000164869 -0.000134774 0.000056614 45 6 0.000097568 -0.000081055 0.000055301 46 1 -0.000041170 0.000002969 -0.000005511 47 6 0.000444108 -0.000255492 -0.000345788 48 1 -0.000372714 -0.000454749 -0.000059975 49 1 0.000445449 0.000021444 0.000376688 50 1 -0.000480345 0.000735659 0.000100067 51 6 -0.000005658 -0.000148330 0.000031874 52 1 0.000003189 0.000036043 0.000003980 53 1 0.000013029 0.000032145 -0.000007151 54 17 -0.000318461 -0.000282201 0.000010466 55 7 0.001392295 0.000686575 0.000999377 56 1 -0.001671644 -0.000448530 -0.001053898 57 1 -0.000173857 -0.000013613 0.000365463 58 1 0.000864162 -0.000247243 -0.000330943 59 1 0.000639863 0.000773554 0.000082064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692436 RMS 0.000464509 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 = 0.17800 NET REACTION COORDINATE UP TO THIS POINT = 21.16265 # 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 2.450133 1.227777 -0.584442 2 6 0 1.643257 -0.187680 -0.517135 3 6 0 2.129060 -0.874309 0.681039 4 6 0 1.769770 -0.262332 1.968868 5 6 0 2.553441 1.100225 1.977754 6 6 0 2.208516 1.933436 0.758470 7 1 0 0.627737 0.165832 -0.307308 8 1 0 0.703565 -0.031938 2.023049 9 1 0 2.064377 -0.872506 2.823810 10 1 0 2.274677 1.616124 2.900016 11 1 0 3.628669 0.900725 2.041984 12 1 0 1.152222 2.233716 0.812181 13 6 0 1.818222 2.069344 -1.696133 14 1 0 2.202585 3.088177 -1.596735 15 1 0 2.076415 1.709270 -2.694712 16 1 0 0.730152 2.111086 -1.608146 17 6 0 3.938162 1.043921 -0.881223 18 1 0 4.098304 0.480336 -1.803925 19 1 0 4.391398 2.028733 -1.016720 20 1 0 4.486138 0.540297 -0.079084 21 6 0 3.262956 -1.824087 0.687669 22 1 0 2.996163 -2.717127 1.259773 23 1 0 3.616284 -2.114456 -0.297309 24 1 0 4.090546 -1.361648 1.244336 25 6 0 1.612102 -1.007980 -1.800564 26 1 0 1.462716 -0.350335 -2.657277 27 1 0 2.557415 -1.527309 -1.974931 28 6 0 0.441712 -2.015504 -1.749200 29 1 0 -0.499089 -1.459005 -1.771621 30 1 0 0.468328 -2.621708 -2.660622 31 6 0 -0.217266 -2.703732 0.581875 32 1 0 -0.098707 -3.431777 1.385024 33 6 0 0.504281 -2.918662 -0.547111 34 6 0 1.360814 -4.144242 -0.685536 35 1 0 2.332902 -3.927565 -1.140766 36 1 0 1.521931 -4.651087 0.266693 37 1 0 0.866682 -4.855551 -1.355404 38 6 0 -1.270449 -1.662456 0.804814 39 1 0 -1.276711 -1.375826 1.862490 40 1 0 -1.066238 -0.753210 0.233754 41 6 0 -2.696290 -2.123264 0.412108 42 1 0 -2.690594 -2.430695 -0.637729 43 1 0 -2.976348 -3.001958 1.002783 44 6 0 -3.677868 -0.993107 0.625867 45 6 0 -3.915182 -0.142455 -0.385070 46 1 0 -3.433014 -0.334900 -1.342224 47 6 0 -4.264166 -0.891481 2.003119 48 1 0 -4.954641 -1.723554 2.180223 49 1 0 -3.484669 -0.966554 2.768779 50 1 0 -4.807787 0.036642 2.177293 51 6 0 -4.739287 1.092013 -0.345628 52 1 0 -5.383354 1.181588 -1.220034 53 1 0 -5.344894 1.186750 0.552470 54 17 0 -3.667977 2.564882 -0.392986 55 7 0 3.169127 5.232081 -0.240190 56 1 0 3.929048 5.550189 0.348671 57 1 0 3.366014 5.584697 -1.167902 58 1 0 2.337363 5.712713 0.078954 59 1 0 2.785138 2.868030 0.750535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2464654 0.1647583 0.1178717 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2098.7172963708 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000093 0.000033 -0.000052 Rot= 1.000000 0.000027 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) = -1298.97403365 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 0.13798667D+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 0.000191798 -0.000570388 -0.000043347 2 6 -0.000397161 0.000888856 -0.000505302 3 6 -0.000422270 -0.000212347 -0.000034088 4 6 -0.000320732 0.000292367 -0.000330167 5 6 0.000378634 -0.000669287 0.000134797 6 6 -0.000442902 0.001478071 -0.000318965 7 1 0.000398362 -0.000111800 0.000039682 8 1 -0.000070278 0.000051184 0.000001571 9 1 0.000122110 -0.000150303 0.000300431 10 1 -0.000065453 -0.000112654 0.000211372 11 1 -0.000732137 0.000341333 -0.000072992 12 1 0.001375718 -0.000514951 0.000095668 13 6 0.000586921 -0.000444109 -0.000653421 14 1 0.000198251 0.000439630 -0.000042736 15 1 0.000007442 0.000124650 0.000454364 16 1 -0.000860772 0.000103438 0.000049727 17 6 0.000208450 -0.001242569 0.001241601 18 1 -0.000123124 0.000062022 -0.000109403 19 1 0.000256927 0.000244566 0.000077576 20 1 -0.000425602 0.000853853 -0.000980199 21 6 0.000108852 0.000515003 0.000089066 22 1 0.000017899 -0.000166050 0.000253954 23 1 0.000193822 0.000009130 -0.000113662 24 1 -0.000576651 -0.000527053 -0.000265796 25 6 -0.000463375 -0.000365495 0.000724287 26 1 -0.000157931 0.000370259 -0.000314207 27 1 0.000540560 -0.000276970 -0.000057628 28 6 -0.000231967 -0.000003996 0.000053949 29 1 0.000355060 -0.000110457 0.000033765 30 1 0.000026692 0.000003101 0.000056764 31 6 0.000277168 0.000314951 0.000525966 32 1 -0.000115154 0.000085403 -0.000169660 33 6 0.000051063 0.000372447 -0.000539065 34 6 0.000700315 0.000994102 -0.000599246 35 1 -0.000357547 -0.000075079 0.000347939 36 1 0.000190902 -0.000324088 0.000671487 37 1 -0.000397773 -0.000487069 -0.000431336 38 6 0.000175550 0.000272952 0.000016052 39 1 -0.000012060 -0.000040757 -0.000014132 40 1 0.000001738 -0.000068718 0.000021169 41 6 0.000261648 -0.000008749 0.000133688 42 1 -0.000015543 -0.000005790 -0.000020983 43 1 -0.000033479 0.000010486 -0.000026744 44 6 0.000035357 0.000041405 0.000100055 45 6 0.000056528 -0.000095997 0.000146803 46 1 0.000044969 -0.000018346 -0.000089656 47 6 -0.000063202 -0.000061637 0.000013549 48 1 0.000018729 -0.000036337 0.000037603 49 1 0.000039010 0.000037564 -0.000055222 50 1 0.000021980 -0.000006003 -0.000016429 51 6 -0.000004419 -0.000138612 0.000047833 52 1 0.000007053 0.000027296 -0.000001609 53 1 0.000004269 0.000031852 0.000008308 54 17 -0.000314994 -0.000267745 0.000000937 55 7 0.000624243 -0.001934240 0.000523289 56 1 0.001287203 0.000323319 0.001298426 57 1 0.000300225 0.000740894 -0.002467039 58 1 -0.001794003 0.000842358 0.000615715 59 1 -0.000666921 -0.000824898 -0.000054356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467039 RMS 0.000494128 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 = 0.17258 NET REACTION COORDINATE UP TO THIS POINT = 21.33523 # 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 2.450024 1.225880 -0.584556 2 6 0 1.641682 -0.184253 -0.519578 3 6 0 2.123157 -0.875678 0.679566 4 6 0 1.764125 -0.262814 1.967072 5 6 0 2.549084 1.097498 1.978552 6 6 0 2.207795 1.932500 0.758275 7 1 0 0.626886 0.169803 -0.310521 8 1 0 0.698507 -0.030197 2.019853 9 1 0 2.055583 -0.873590 2.823007 10 1 0 2.267150 1.610870 2.901562 11 1 0 3.622423 0.899489 2.045651 12 1 0 1.154800 2.228654 0.812579 13 6 0 1.821678 2.071565 -1.697380 14 1 0 2.207386 3.090703 -1.593807 15 1 0 2.084215 1.713699 -2.695389 16 1 0 0.731395 2.114232 -1.614268 17 6 0 3.938035 1.040657 -0.878473 18 1 0 4.097651 0.479608 -1.802933 19 1 0 4.395628 2.026240 -1.010671 20 1 0 4.485711 0.538959 -0.079030 21 6 0 3.256413 -1.825938 0.687111 22 1 0 2.992994 -2.714594 1.268437 23 1 0 3.607399 -2.122982 -0.296836 24 1 0 4.084443 -1.361890 1.237478 25 6 0 1.611283 -1.007616 -1.800863 26 1 0 1.458802 -0.349164 -2.658495 27 1 0 2.557891 -1.525740 -1.975955 28 6 0 0.441647 -2.014598 -1.750464 29 1 0 -0.496458 -1.456948 -1.773357 30 1 0 0.469141 -2.620840 -2.661510 31 6 0 -0.212053 -2.697280 0.583884 32 1 0 -0.090751 -3.422806 1.388228 33 6 0 0.504972 -2.915334 -0.548714 34 6 0 1.362828 -4.140511 -0.685564 35 1 0 2.331071 -3.924155 -1.142529 36 1 0 1.531000 -4.643242 0.270128 37 1 0 0.866079 -4.857478 -1.348965 38 6 0 -1.267349 -1.657971 0.805372 39 1 0 -1.273921 -1.369381 1.862459 40 1 0 -1.065485 -0.749536 0.232344 41 6 0 -2.692334 -2.122887 0.414074 42 1 0 -2.686630 -2.432083 -0.635290 43 1 0 -2.969925 -3.001246 1.006412 44 6 0 -3.676161 -0.994220 0.626977 45 6 0 -3.914005 -0.144078 -0.384168 46 1 0 -3.431024 -0.336046 -1.341180 47 6 0 -4.264447 -0.893964 2.003550 48 1 0 -4.957567 -1.725548 2.176689 49 1 0 -3.485875 -0.973097 2.770479 50 1 0 -4.806485 0.035606 2.179233 51 6 0 -4.739608 1.089389 -0.344787 52 1 0 -5.384217 1.178007 -1.218848 53 1 0 -5.344904 1.183444 0.553594 54 17 0 -3.669846 2.563306 -0.392719 55 7 0 3.176609 5.231269 -0.241408 56 1 0 3.947896 5.552011 0.335720 57 1 0 3.360807 5.576166 -1.179661 58 1 0 2.349442 5.721095 0.087253 59 1 0 2.781870 2.865525 0.752044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2466920 0.1647849 0.1179395 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2099.3310872419 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000125 0.000047 0.000015 Rot= 1.000000 0.000028 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) = -1298.97408001 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 0.13796283D+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 0.000076907 0.000515325 -0.000192297 2 6 0.000007941 -0.000426047 0.000093826 3 6 -0.000491504 0.000016913 -0.000176594 4 6 -0.000358584 -0.000196145 -0.000095079 5 6 -0.000427141 0.000088849 -0.000045983 6 6 0.000660766 -0.000942648 0.000161351 7 1 -0.000064071 -0.000057967 -0.000009875 8 1 -0.000201417 0.000059113 0.000000307 9 1 0.000088649 -0.000137791 0.000122737 10 1 0.000020765 0.000124842 -0.000058573 11 1 0.000484735 -0.000118972 0.000028908 12 1 -0.001227203 0.000457758 -0.000054060 13 6 0.000179670 0.000023787 -0.000017193 14 1 -0.000156162 -0.000275795 -0.000113295 15 1 -0.000026142 0.000034848 0.000288253 16 1 0.000380020 0.000012688 0.000073210 17 6 0.000349492 0.001035952 -0.000572701 18 1 0.000080714 0.000047366 0.000013411 19 1 -0.000620048 -0.000811263 -0.000030571 20 1 0.000206968 -0.000454729 0.000492299 21 6 -0.000752402 -0.000526986 -0.000095168 22 1 -0.000018708 -0.000005805 -0.000132284 23 1 0.000069391 0.000041470 -0.000002950 24 1 0.000514895 0.000308641 0.000322808 25 6 -0.000159242 0.000908064 -0.000763368 26 1 0.000262827 -0.000319090 0.000332190 27 1 0.000134772 0.000020741 0.000001097 28 6 0.000377525 -0.000187170 -0.000114213 29 1 -0.000748699 0.000250103 0.000006814 30 1 -0.000029176 -0.000077700 -0.000070053 31 6 0.000404336 0.000487406 -0.000542707 32 1 0.000005288 -0.000129863 0.000016355 33 6 0.000080672 -0.000206086 0.000978622 34 6 -0.000721767 -0.000260949 0.001296566 35 1 0.001039795 0.000192903 -0.000728286 36 1 -0.000289483 0.000320240 -0.000499378 37 1 -0.000033464 -0.000002624 -0.000151231 38 6 0.000145287 0.000255461 0.000027441 39 1 -0.000030911 -0.000021005 -0.000000348 40 1 -0.000004793 -0.000021855 0.000015772 41 6 0.000210064 0.000045095 0.000176816 42 1 -0.000014834 0.000026742 0.000003374 43 1 -0.000052473 0.000018908 -0.000033578 44 6 0.000077934 -0.000034712 0.000115427 45 6 0.000098421 -0.000086701 0.000047700 46 1 0.000006316 0.000028053 -0.000003648 47 6 -0.000211787 -0.000106796 0.000260738 48 1 0.000276671 0.000316803 0.000078726 49 1 -0.000252356 0.000061297 -0.000261714 50 1 0.000247536 -0.000416182 -0.000090762 51 6 0.000010374 -0.000140822 0.000046514 52 1 0.000001349 0.000038674 -0.000027857 53 1 0.000001344 0.000040913 0.000000176 54 17 -0.000333960 -0.000275598 -0.000006440 55 7 0.000214100 0.001173219 -0.000687140 56 1 -0.000319832 -0.000236527 -0.000324462 57 1 -0.000265452 -0.000372850 0.001462205 58 1 0.000788283 -0.000588678 -0.000486615 59 1 0.000307803 0.000487180 -0.000075217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462205 RMS 0.000377178 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 = 0.17283 NET REACTION COORDINATE UP TO THIS POINT = 21.50805 # 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 2.451036 1.226703 -0.585065 2 6 0 1.640464 -0.183368 -0.521843 3 6 0 2.116511 -0.877827 0.678035 4 6 0 1.756514 -0.263754 1.965308 5 6 0 2.544753 1.095253 1.979085 6 6 0 2.207786 1.931409 0.758533 7 1 0 0.625531 0.172247 -0.315186 8 1 0 0.690584 -0.027275 2.014970 9 1 0 2.043482 -0.876984 2.822330 10 1 0 2.261304 1.609325 2.901430 11 1 0 3.618287 0.894708 2.048967 12 1 0 1.152723 2.233307 0.808893 13 6 0 1.825096 2.072162 -1.697671 14 1 0 2.213989 3.089659 -1.598486 15 1 0 2.085211 1.709771 -2.693188 16 1 0 0.736895 2.119639 -1.611691 17 6 0 3.939334 1.040659 -0.877747 18 1 0 4.099587 0.480981 -1.802883 19 1 0 4.391974 2.024630 -1.008625 20 1 0 4.485046 0.535072 -0.076118 21 6 0 3.250139 -1.829141 0.688879 22 1 0 2.992054 -2.712829 1.280108 23 1 0 3.597409 -2.134891 -0.294746 24 1 0 4.082075 -1.355980 1.230035 25 6 0 1.610158 -1.003391 -1.804874 26 1 0 1.459143 -0.345910 -2.660766 27 1 0 2.559338 -1.519369 -1.981403 28 6 0 0.442148 -2.014178 -1.751367 29 1 0 -0.501331 -1.460403 -1.774505 30 1 0 0.469655 -2.623961 -2.660567 31 6 0 -0.207967 -2.691714 0.584074 32 1 0 -0.085032 -3.415753 1.389278 33 6 0 0.509799 -2.912137 -0.545740 34 6 0 1.363430 -4.139180 -0.684355 35 1 0 2.329670 -3.929646 -1.163299 36 1 0 1.537685 -4.634945 0.271135 37 1 0 0.852365 -4.858076 -1.338387 38 6 0 -1.264983 -1.654276 0.805387 39 1 0 -1.271732 -1.365006 1.862264 40 1 0 -1.065172 -0.745891 0.231660 41 6 0 -2.689094 -2.122388 0.415465 42 1 0 -2.683263 -2.432133 -0.633683 43 1 0 -2.964879 -3.000779 1.008395 44 6 0 -3.675116 -0.995574 0.628013 45 6 0 -3.912769 -0.145341 -0.382983 46 1 0 -3.427731 -0.335715 -1.339445 47 6 0 -4.263510 -0.896239 2.004363 48 1 0 -4.958590 -1.725230 2.178147 49 1 0 -3.484580 -0.978929 2.769788 50 1 0 -4.801295 0.034607 2.181563 51 6 0 -4.740036 1.087040 -0.343965 52 1 0 -5.384723 1.174779 -1.218114 53 1 0 -5.345419 1.180804 0.554416 54 17 0 -3.671796 2.561758 -0.392449 55 7 0 3.183659 5.231772 -0.242941 56 1 0 3.961628 5.545427 0.329809 57 1 0 3.361466 5.576470 -1.180841 58 1 0 2.361104 5.722806 0.091401 59 1 0 2.784798 2.863712 0.753612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2468348 0.1648009 0.1179860 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2099.7078970626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000044 -0.000014 -0.000039 Rot= 1.000000 0.000009 -0.000009 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) = -1298.97409341 A.U. after 11 cycles NFock= 11 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 0.13990404D+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 -0.000024749 -0.000425879 0.000431068 2 6 -0.000021684 0.000281764 -0.000121582 3 6 -0.000136631 -0.000294347 -0.000127266 4 6 -0.000724342 -0.000204116 0.000160800 5 6 -0.000349509 -0.000229584 0.000081393 6 6 -0.000734831 0.000489647 -0.000145705 7 1 0.000048256 -0.000025138 0.000071271 8 1 0.000435207 -0.000125099 0.000044231 9 1 -0.000057741 0.000342473 -0.000393634 10 1 0.000096411 0.000044295 -0.000126932 11 1 -0.000045274 0.000020817 -0.000048464 12 1 0.000793618 -0.000315312 0.000120206 13 6 0.000630744 0.000066081 0.000401244 14 1 0.000130675 0.000181941 0.000030944 15 1 0.000015311 -0.000095224 -0.000613244 16 1 -0.000722460 -0.000016044 -0.000049769 17 6 -0.000446033 -0.001689971 0.000861487 18 1 0.000081800 -0.000028605 0.000035287 19 1 0.000861859 0.001126353 -0.000090696 20 1 -0.000319052 0.000560275 -0.000785715 21 6 0.000141726 0.000092327 -0.000090019 22 1 0.000019878 0.000190965 -0.000133451 23 1 -0.000165649 0.000254255 0.000539022 24 1 -0.000498635 -0.000374743 -0.000325534 25 6 0.000644957 -0.001091297 0.000462089 26 1 -0.000384210 0.000508377 -0.000634967 27 1 -0.000692907 0.000146611 0.000255567 28 6 -0.000462887 0.000284635 -0.000083182 29 1 0.000938939 -0.000335969 0.000034500 30 1 0.000063298 0.000126409 0.000156891 31 6 -0.000018395 0.000430434 0.001290478 32 1 -0.000080692 -0.000193160 0.000289135 33 6 0.000330097 0.000730145 -0.001965839 34 6 0.001216095 0.000213250 -0.002621038 35 1 -0.002404830 -0.000546775 0.001605510 36 1 0.000574543 -0.000522107 0.000608867 37 1 0.000662007 0.000697877 0.000727835 38 6 0.000177851 0.000297347 -0.000041473 39 1 0.000016372 -0.000047258 0.000000790 40 1 -0.000015213 -0.000005974 -0.000014247 41 6 0.000155125 0.000019446 0.000043245 42 1 -0.000047120 -0.000008813 -0.000030653 43 1 -0.000035843 -0.000043499 0.000004653 44 6 0.000155598 -0.000123423 0.000020637 45 6 0.000081251 -0.000037552 -0.000038817 46 1 -0.000070830 0.000022653 0.000074619 47 6 0.000136383 -0.000114040 0.000097082 48 1 0.000013876 0.000007130 -0.000020980 49 1 -0.000023168 0.000074084 0.000049013 50 1 -0.000068856 0.000006226 0.000000746 51 6 -0.000004452 -0.000130520 0.000018744 52 1 0.000004404 0.000012123 -0.000001001 53 1 -0.000002019 0.000006796 -0.000009422 54 17 -0.000301383 -0.000208079 -0.000003241 55 7 0.001008189 0.000174371 0.000117609 56 1 -0.000815641 -0.000189365 -0.000598742 57 1 0.000169792 0.000035938 0.000324573 58 1 0.000065978 -0.000052056 0.000121548 59 1 0.000004791 0.000028903 0.000034529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621038 RMS 0.000509725 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 = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 21.68306 # 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 2.450754 1.225710 -0.584211 2 6 0 1.639289 -0.182024 -0.523548 3 6 0 2.110771 -0.879007 0.677043 4 6 0 1.748631 -0.263456 1.963488 5 6 0 2.540353 1.093373 1.978519 6 6 0 2.207286 1.932180 0.758372 7 1 0 0.624373 0.174503 -0.318911 8 1 0 0.683751 -0.025515 2.011095 9 1 0 2.032394 -0.875871 2.820611 10 1 0 2.257864 1.609339 2.899940 11 1 0 3.613176 0.888660 2.049028 12 1 0 1.154591 2.236154 0.808956 13 6 0 1.829084 2.072950 -1.698277 14 1 0 2.228113 3.088257 -1.605231 15 1 0 2.085707 1.705397 -2.693246 16 1 0 0.738485 2.131844 -1.612756 17 6 0 3.938597 1.037894 -0.875973 18 1 0 4.100801 0.479887 -1.801748 19 1 0 4.398966 2.023620 -1.004445 20 1 0 4.484545 0.533538 -0.077834 21 6 0 3.244239 -1.829732 0.689526 22 1 0 2.988683 -2.708880 1.289194 23 1 0 3.586277 -2.140999 -0.292534 24 1 0 4.077574 -1.352807 1.222334 25 6 0 1.609625 -1.002925 -1.806472 26 1 0 1.452491 -0.343690 -2.664165 27 1 0 2.556280 -1.518455 -1.982277 28 6 0 0.441882 -2.013795 -1.753563 29 1 0 -0.498329 -1.459505 -1.778172 30 1 0 0.471955 -2.623822 -2.661936 31 6 0 -0.201961 -2.685671 0.587996 32 1 0 -0.072684 -3.406032 1.397914 33 6 0 0.508934 -2.909540 -0.549251 34 6 0 1.363322 -4.136929 -0.685747 35 1 0 2.323182 -3.927757 -1.156804 36 1 0 1.549044 -4.630083 0.275357 37 1 0 0.856019 -4.857709 -1.333797 38 6 0 -1.262088 -1.650309 0.806240 39 1 0 -1.269547 -1.357967 1.862270 40 1 0 -1.064850 -0.742770 0.230042 41 6 0 -2.685534 -2.122616 0.416906 42 1 0 -2.679134 -2.433301 -0.631976 43 1 0 -2.958698 -3.001193 1.010956 44 6 0 -3.673471 -0.997269 0.629035 45 6 0 -3.911617 -0.147046 -0.381915 46 1 0 -3.425365 -0.336464 -1.337789 47 6 0 -4.261352 -0.898276 2.005661 48 1 0 -4.957530 -1.726102 2.180040 49 1 0 -3.481944 -0.982891 2.770421 50 1 0 -4.796970 0.033435 2.184142 51 6 0 -4.740357 1.084348 -0.343403 52 1 0 -5.385195 1.170515 -1.217647 53 1 0 -5.346038 1.177340 0.554912 54 17 0 -3.673595 2.560293 -0.392519 55 7 0 3.191079 5.231255 -0.243765 56 1 0 3.964748 5.536046 0.335523 57 1 0 3.373991 5.586849 -1.174380 58 1 0 2.370019 5.722551 0.091379 59 1 0 2.788790 2.862693 0.754855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2470042 0.1648367 0.1180552 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2100.2523663900 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000249 0.000116 0.000137 Rot= 1.000000 0.000015 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) = -1298.97410313 A.U. after 11 cycles NFock= 11 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 0.13950015D+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 -0.000116045 0.000328403 -0.000231544 2 6 -0.000271919 0.000059797 -0.000236206 3 6 -0.000637561 -0.000065975 0.000063245 4 6 -0.000249178 0.000174623 -0.000404763 5 6 -0.000254037 -0.000091672 0.000066680 6 6 0.000691723 0.000037281 0.000048447 7 1 -0.000066279 -0.000025293 0.000064911 8 1 -0.000033386 0.000045721 0.000008260 9 1 0.000150581 -0.000154302 0.000228574 10 1 0.000107570 -0.000091742 0.000079125 11 1 -0.000100168 0.000156449 -0.000003562 12 1 -0.000166848 0.000050746 -0.000015504 13 6 -0.000540557 0.000824308 -0.000000403 14 1 -0.000237868 -0.000431121 0.000240845 15 1 -0.000146236 -0.000101682 -0.000410378 16 1 0.001174192 -0.000299109 0.000000733 17 6 0.000870175 0.001712776 -0.000730037 18 1 -0.000119991 -0.000022226 -0.000037861 19 1 -0.000879334 -0.001256027 0.000049250 20 1 0.000319393 -0.000650563 0.000845060 21 6 -0.000806702 -0.000404368 0.000628370 22 1 0.000194170 0.000330533 -0.000361210 23 1 0.000238585 -0.000131859 -0.000316276 24 1 0.000189808 0.000032670 0.000107989 25 6 -0.001127212 0.001135782 -0.000734933 26 1 0.000463707 -0.000871883 0.001007776 27 1 0.000745369 -0.000281505 -0.000261988 28 6 0.000338728 0.000041769 -0.000372914 29 1 -0.000608554 0.000281327 -0.000027396 30 1 -0.000067082 0.000023884 -0.000148893 31 6 0.000886484 0.000012207 -0.000764162 32 1 -0.000206639 0.000486781 -0.000906451 33 6 -0.000212965 -0.000252229 0.002214319 34 6 -0.000751230 -0.000524351 0.004671178 35 1 0.002559545 0.000718211 -0.001782020 36 1 -0.001130914 0.001028064 -0.002349954 37 1 -0.000571075 -0.000954920 -0.000617107 38 6 0.000211118 0.000258349 0.000121663 39 1 -0.000077173 -0.000054093 -0.000019169 40 1 0.000027594 -0.000087667 0.000009554 41 6 0.000359656 0.000026196 0.000170286 42 1 -0.000043542 -0.000003296 -0.000009738 43 1 -0.000072515 0.000036939 -0.000043461 44 6 0.000180239 -0.000131980 0.000046119 45 6 0.000111274 -0.000088917 0.000078178 46 1 -0.000061400 -0.000010046 -0.000032721 47 6 0.000244151 -0.000123700 0.000141214 48 1 -0.000036062 -0.000034213 -0.000087648 49 1 -0.000019120 0.000087321 0.000043293 50 1 -0.000144955 0.000072132 -0.000012516 51 6 -0.000005983 -0.000156096 0.000039518 52 1 0.000030977 0.000062797 0.000013236 53 1 0.000027870 0.000048816 -0.000022329 54 17 -0.000387335 -0.000286486 0.000002778 55 7 -0.000297862 -0.000836923 0.000480892 56 1 0.000873816 0.000279395 0.000527161 57 1 0.000599574 0.000436259 -0.001464472 58 1 -0.000730871 0.000094099 0.000433291 59 1 -0.000417701 -0.000459393 -0.000026331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671178 RMS 0.000661155 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 = 0.17224 NET REACTION COORDINATE UP TO THIS POINT = 21.85530 # 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 2.451262 1.225347 -0.585799 2 6 0 1.636747 -0.180993 -0.525468 3 6 0 2.104805 -0.880033 0.675653 4 6 0 1.743007 -0.263090 1.961419 5 6 0 2.537805 1.091632 1.977853 6 6 0 2.207535 1.930874 0.757620 7 1 0 0.622021 0.176787 -0.322156 8 1 0 0.678191 -0.022061 2.006535 9 1 0 2.022097 -0.876879 2.820217 10 1 0 2.256244 1.607288 2.899491 11 1 0 3.609397 0.885339 2.048506 12 1 0 1.155765 2.234990 0.808282 13 6 0 1.832208 2.075011 -1.700228 14 1 0 2.237749 3.087833 -1.608397 15 1 0 2.082327 1.704126 -2.696107 16 1 0 0.745217 2.139046 -1.610532 17 6 0 3.940757 1.036216 -0.875359 18 1 0 4.101696 0.478837 -1.801747 19 1 0 4.398723 2.019640 -1.001717 20 1 0 4.483877 0.525565 -0.075052 21 6 0 3.237916 -1.830646 0.689379 22 1 0 2.985267 -2.705130 1.295412 23 1 0 3.575597 -2.149785 -0.292982 24 1 0 4.074160 -1.349919 1.214510 25 6 0 1.607558 -1.002763 -1.807489 26 1 0 1.455007 -0.346912 -2.663920 27 1 0 2.556019 -1.518381 -1.983268 28 6 0 0.441296 -2.013232 -1.755292 29 1 0 -0.499446 -1.459033 -1.780927 30 1 0 0.471934 -2.623819 -2.663300 31 6 0 -0.198851 -2.680558 0.587538 32 1 0 -0.069303 -3.397794 1.397063 33 6 0 0.511563 -2.906986 -0.547162 34 6 0 1.366329 -4.134294 -0.680706 35 1 0 2.326843 -3.924746 -1.168683 36 1 0 1.545823 -4.624797 0.270882 37 1 0 0.852303 -4.860719 -1.323591 38 6 0 -1.259994 -1.646737 0.805431 39 1 0 -1.267159 -1.351566 1.860687 40 1 0 -1.064685 -0.740335 0.226841 41 6 0 -2.682551 -2.122561 0.418231 42 1 0 -2.676378 -2.435135 -0.630112 43 1 0 -2.953003 -3.000816 1.014141 44 6 0 -3.671766 -0.998415 0.629978 45 6 0 -3.911141 -0.148685 -0.381177 46 1 0 -3.425902 -0.338561 -1.337184 47 6 0 -4.259832 -0.899990 2.006760 48 1 0 -4.953105 -1.731290 2.180337 49 1 0 -3.480089 -0.980784 2.772589 50 1 0 -4.800471 0.030111 2.184707 51 6 0 -4.740717 1.082101 -0.342900 52 1 0 -5.385695 1.167175 -1.217081 53 1 0 -5.346399 1.174433 0.555424 54 17 0 -3.675323 2.559102 -0.392358 55 7 0 3.196996 5.231126 -0.243637 56 1 0 3.973858 5.515450 0.344866 57 1 0 3.379005 5.615373 -1.165584 58 1 0 2.377616 5.716686 0.108721 59 1 0 2.787418 2.860061 0.754577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2471823 0.1648613 0.1181035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2100.7597091136 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000046 -0.000032 0.000093 Rot= 1.000000 -0.000043 0.000009 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) = -1298.97413185 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 0.13932208D+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 0.000215843 0.000032945 -0.000110285 2 6 0.000001070 0.000161958 -0.000339154 3 6 -0.000508976 0.000174462 -0.000069585 4 6 -0.000660722 -0.000034109 0.000215489 5 6 -0.000490213 -0.000256050 -0.000049171 6 6 0.000209256 -0.000700069 -0.000205800 7 1 -0.000058025 0.000056324 0.000015761 8 1 0.000283223 0.000014436 0.000054576 9 1 0.000120925 0.000180535 -0.000261825 10 1 0.000009147 0.000055700 0.000120587 11 1 0.000471870 -0.000057307 0.000092918 12 1 -0.000748934 0.000205240 -0.000125039 13 6 0.001270396 0.000297006 0.000099991 14 1 -0.000265270 -0.000357283 0.000101492 15 1 -0.000009872 0.000035716 -0.000079870 16 1 -0.000767699 -0.000070424 0.000078599 17 6 -0.000290578 -0.001287708 0.000861649 18 1 0.000036292 0.000022270 -0.000037263 19 1 0.000330126 0.000462465 -0.000022277 20 1 -0.000452601 0.000627361 -0.000729788 21 6 -0.000287710 -0.000570576 -0.000309339 22 1 0.000134167 -0.000099309 0.000005143 23 1 0.000046708 0.000248167 0.000451336 24 1 0.000096104 -0.000009435 0.000053343 25 6 0.000781881 -0.000284957 0.000341799 26 1 -0.000184472 0.000718909 -0.000831278 27 1 -0.000086247 0.000054308 0.000147965 28 6 0.000249482 -0.000534071 0.000390368 29 1 -0.000427559 -0.000002347 0.000138237 30 1 -0.000057727 -0.000117589 0.000019318 31 6 -0.000027144 0.000952752 0.000312522 32 1 0.000022153 -0.000511970 0.000405029 33 6 0.000195413 0.000106842 -0.000737194 34 6 -0.000043566 0.001507829 -0.005508429 35 1 -0.001794487 -0.000785081 0.001372417 36 1 0.001324291 -0.001381853 0.003815128 37 1 0.000485195 0.000953151 0.000114750 38 6 0.000165184 0.000469025 -0.000155911 39 1 -0.000036685 -0.000161703 -0.000026948 40 1 -0.000030170 -0.000063119 0.000018871 41 6 0.000337252 -0.000033032 0.000223090 42 1 -0.000084236 0.000034550 -0.000007936 43 1 -0.000123355 0.000090839 -0.000075369 44 6 0.000048709 0.000042923 0.000123035 45 6 0.000077977 -0.000162612 0.000226007 46 1 0.000056184 -0.000019220 -0.000176088 47 6 -0.000078468 -0.000000653 0.000417944 48 1 0.000240723 0.000305686 -0.000002863 49 1 -0.000349675 0.000084895 -0.000290935 50 1 0.000233149 -0.000494902 -0.000153786 51 6 0.000001002 -0.000182751 0.000065471 52 1 0.000014235 0.000105281 -0.000013681 53 1 0.000011727 0.000095391 0.000001280 54 17 -0.000421959 -0.000348603 0.000002267 55 7 -0.000162487 0.000801511 0.000204200 56 1 -0.000212645 -0.000002874 -0.000595061 57 1 0.000385744 -0.000289419 0.000491337 58 1 0.000421411 -0.000560062 -0.000113564 59 1 0.000384644 0.000480611 0.000046522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508429 RMS 0.000660027 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 = 0.16913 NET REACTION COORDINATE UP TO THIS POINT = 22.02443 # 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 2.451753 1.225190 -0.586928 2 6 0 1.636348 -0.179979 -0.527345 3 6 0 2.101001 -0.880124 0.674805 4 6 0 1.739972 -0.261925 1.960444 5 6 0 2.535330 1.091321 1.977364 6 6 0 2.207448 1.930246 0.756324 7 1 0 0.620740 0.180278 -0.326691 8 1 0 0.676124 -0.018384 2.005621 9 1 0 2.018506 -0.875670 2.817538 10 1 0 2.253794 1.607342 2.899015 11 1 0 3.607704 0.882601 2.050063 12 1 0 1.153599 2.238891 0.802489 13 6 0 1.834522 2.075528 -1.700645 14 1 0 2.238773 3.086796 -1.606799 15 1 0 2.081529 1.706509 -2.698728 16 1 0 0.746824 2.140229 -1.611195 17 6 0 3.940330 1.033930 -0.875279 18 1 0 4.102628 0.477534 -1.802067 19 1 0 4.399309 2.017536 -1.001141 20 1 0 4.482720 0.524676 -0.076466 21 6 0 3.234625 -1.832517 0.691031 22 1 0 2.987354 -2.703030 1.305469 23 1 0 3.568441 -2.158448 -0.290378 24 1 0 4.074111 -1.343684 1.207455 25 6 0 1.608251 -1.001295 -1.809567 26 1 0 1.452612 -0.344537 -2.667400 27 1 0 2.558276 -1.515152 -1.986257 28 6 0 0.441623 -2.014437 -1.754600 29 1 0 -0.504024 -1.463727 -1.779387 30 1 0 0.470960 -2.626778 -2.661902 31 6 0 -0.196816 -2.677184 0.588521 32 1 0 -0.062926 -3.393496 1.400796 33 6 0 0.512708 -2.906114 -0.546535 34 6 0 1.364891 -4.133717 -0.683801 35 1 0 2.318647 -3.929255 -1.174912 36 1 0 1.569595 -4.613366 0.287716 37 1 0 0.846602 -4.862127 -1.316224 38 6 0 -1.258587 -1.644168 0.805215 39 1 0 -1.265452 -1.348124 1.859977 40 1 0 -1.064849 -0.738724 0.224723 41 6 0 -2.680598 -2.122087 0.420109 42 1 0 -2.675866 -2.436135 -0.627693 43 1 0 -2.950248 -2.999032 1.017707 44 6 0 -3.670687 -0.998663 0.631194 45 6 0 -3.910850 -0.149896 -0.380522 46 1 0 -3.426538 -0.340609 -1.337041 47 6 0 -4.259424 -0.900652 2.007593 48 1 0 -4.941293 -1.741259 2.184588 49 1 0 -3.478067 -0.966454 2.773971 50 1 0 -4.813926 0.023036 2.180732 51 6 0 -4.740934 1.080620 -0.342716 52 1 0 -5.385928 1.165680 -1.216779 53 1 0 -5.346317 1.173698 0.555688 54 17 0 -3.676426 2.557949 -0.392967 55 7 0 3.201113 5.231776 -0.243451 56 1 0 3.981340 5.490007 0.354905 57 1 0 3.381273 5.653590 -1.151309 58 1 0 2.382122 5.699927 0.132674 59 1 0 2.791544 2.858574 0.754383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2472557 0.1648602 0.1181289 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2100.9028921009 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000094 0.000050 0.000322 Rot= 1.000000 -0.000021 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) = -1298.97406854 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 0.13860608D+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 0.000184244 -0.000537547 -0.000056033 2 6 -0.000626868 0.000362464 -0.000267842 3 6 -0.000166165 -0.000505064 -0.000119749 4 6 -0.000837169 0.000283416 -0.000585881 5 6 0.000239526 -0.000371865 0.000113844 6 6 -0.000623302 0.000967291 -0.000217169 7 1 0.000574422 -0.000324214 0.000031944 8 1 -0.000017835 -0.000112957 0.000052396 9 1 0.000241435 -0.000339027 0.000580255 10 1 0.000018475 0.000066440 -0.000020561 11 1 -0.000322971 0.000302370 -0.000105634 12 1 0.001145145 -0.000412591 0.000192481 13 6 -0.000045119 -0.000365298 -0.000579024 14 1 0.000302109 0.000760000 0.000039714 15 1 0.000228787 0.000094505 0.000458184 16 1 -0.000389345 -0.000119456 0.000159228 17 6 -0.000125648 -0.000095408 -0.000246594 18 1 -0.000089421 -0.000000444 -0.000001623 19 1 0.000196195 0.000217433 -0.000051299 20 1 0.000106637 -0.000106842 0.000313627 21 6 0.000024229 0.000356460 0.000155758 22 1 0.000114826 0.000281296 -0.000072951 23 1 0.000034282 0.000250629 0.000388178 24 1 -0.000745092 -0.000652507 -0.000444175 25 6 -0.000116745 -0.000220191 -0.000453790 26 1 0.000017013 -0.000164246 0.000275501 27 1 -0.000591590 0.000133637 0.000184434 28 6 -0.000968689 0.000613181 -0.000509181 29 1 0.001245444 -0.000265480 -0.000020719 30 1 0.000098859 0.000092067 0.000126924 31 6 0.000701887 -0.000140161 0.001226912 32 1 -0.000381951 0.000319124 -0.000545297 33 6 0.000094386 0.000448574 -0.000766986 34 6 0.001592925 -0.002060097 0.007541372 35 1 0.001001238 0.000424889 -0.000961883 36 1 -0.001992145 0.002106174 -0.006320105 37 1 -0.000236235 -0.000727124 0.000221657 38 6 0.000244812 0.000384674 -0.000133832 39 1 -0.000027962 -0.000031839 0.000071460 40 1 0.000017470 -0.000013726 0.000066322 41 6 0.000158556 0.000073721 0.000174218 42 1 -0.000033560 -0.000007975 -0.000070532 43 1 -0.000094060 -0.000114705 0.000004938 44 6 -0.000020000 0.000109905 0.000080509 45 6 0.000004220 -0.000128482 0.000092708 46 1 0.000060300 0.000030394 -0.000044809 47 6 -0.000311818 0.000113021 0.000649173 48 1 0.000442947 0.000587467 0.000064783 49 1 -0.000626739 0.000070176 -0.000475647 50 1 0.000559037 -0.000920509 -0.000199492 51 6 0.000001951 -0.000134425 0.000061226 52 1 -0.000035676 0.000032136 -0.000051378 53 1 -0.000013422 0.000035918 0.000002024 54 17 -0.000316475 -0.000278275 0.000003508 55 7 0.001090775 0.001279735 -0.000272621 56 1 -0.001194775 -0.000079654 -0.001394673 57 1 -0.000097450 -0.000937183 0.002079859 58 1 0.000610226 -0.000325473 -0.000403198 59 1 -0.000304135 -0.000304331 -0.000020458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007541372 RMS 0.000914658 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 22.19378 # 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 2.451853 1.223711 -0.588179 2 6 0 1.635708 -0.177988 -0.530432 3 6 0 2.097781 -0.881295 0.673525 4 6 0 1.735091 -0.261947 1.958806 5 6 0 2.533791 1.090154 1.976698 6 6 0 2.208325 1.930930 0.754471 7 1 0 0.621541 0.180528 -0.329643 8 1 0 0.671244 -0.016371 2.002317 9 1 0 2.010001 -0.877638 2.818439 10 1 0 2.249553 1.607144 2.897407 11 1 0 3.605000 0.882554 2.051258 12 1 0 1.157323 2.237685 0.801957 13 6 0 1.836060 2.076873 -1.701326 14 1 0 2.242534 3.089244 -1.600666 15 1 0 2.087723 1.711978 -2.700235 16 1 0 0.746373 2.139653 -1.615773 17 6 0 3.939781 1.032323 -0.876418 18 1 0 4.103384 0.476396 -1.803211 19 1 0 4.403537 2.016249 -1.000996 20 1 0 4.481392 0.523923 -0.078014 21 6 0 3.230928 -1.833375 0.691727 22 1 0 2.984411 -2.701456 1.310591 23 1 0 3.566526 -2.159393 -0.286609 24 1 0 4.067237 -1.347469 1.207475 25 6 0 1.607327 -1.000781 -1.812083 26 1 0 1.449488 -0.344283 -2.670668 27 1 0 2.555119 -1.514684 -1.985949 28 6 0 0.441086 -2.014256 -1.755968 29 1 0 -0.500199 -1.462111 -1.781085 30 1 0 0.471287 -2.628353 -2.661890 31 6 0 -0.192637 -2.673564 0.591322 32 1 0 -0.061595 -3.388723 1.401588 33 6 0 0.513801 -2.904215 -0.547116 34 6 0 1.367501 -4.132430 -0.679459 35 1 0 2.322215 -3.932550 -1.179004 36 1 0 1.555534 -4.614310 0.273888 37 1 0 0.843235 -4.861751 -1.311039 38 6 0 -1.256745 -1.641520 0.805655 39 1 0 -1.264180 -1.344265 1.860271 40 1 0 -1.064133 -0.736221 0.224567 41 6 0 -2.678762 -2.121892 0.421697 42 1 0 -2.674482 -2.437305 -0.625752 43 1 0 -2.947034 -2.998500 1.020755 44 6 0 -3.670873 -0.999554 0.631993 45 6 0 -3.910760 -0.150950 -0.379836 46 1 0 -3.424251 -0.340918 -1.335824 47 6 0 -4.258745 -0.901342 2.008420 48 1 0 -4.921588 -1.754452 2.197540 49 1 0 -3.472989 -0.942183 2.772478 50 1 0 -4.831245 0.012444 2.173820 51 6 0 -4.741529 1.079273 -0.342704 52 1 0 -5.386358 1.163796 -1.217088 53 1 0 -5.347182 1.172859 0.555488 54 17 0 -3.677549 2.556908 -0.393260 55 7 0 3.205857 5.231027 -0.241436 56 1 0 3.977235 5.479990 0.367542 57 1 0 3.393718 5.675947 -1.134471 58 1 0 2.382023 5.681674 0.139320 59 1 0 2.793193 2.857732 0.752613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2473619 0.1648641 0.1181615 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2101.2013996691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000015 -0.000001 0.000146 Rot= 1.000000 -0.000041 0.000016 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) = -1298.97411856 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 0.13852358D+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 -0.000118279 0.000246345 -0.000525038 2 6 0.000451515 -0.000891807 0.000455947 3 6 -0.000761222 -0.000010857 -0.000401041 4 6 -0.000349527 -0.000237104 0.000225290 5 6 -0.000845407 0.000239403 -0.000047241 6 6 0.000771293 -0.000996029 0.000363394 7 1 -0.000544093 0.000182291 0.000153863 8 1 0.000276890 -0.000093250 -0.000028771 9 1 0.000014657 0.000496217 -0.000558157 10 1 0.000183634 -0.000057164 -0.000144823 11 1 0.000348196 -0.000111726 0.000008018 12 1 -0.000759329 0.000333359 0.000038988 13 6 0.000089245 0.000873305 -0.000474768 14 1 -0.000590987 -0.000511626 -0.000340814 15 1 0.000116425 0.000150606 0.000690474 16 1 0.000679640 -0.000008161 0.000152994 17 6 0.000811947 0.001281342 -0.000715554 18 1 -0.000171115 -0.000041955 -0.000025434 19 1 -0.000756371 -0.000857322 -0.000004484 20 1 0.000411196 -0.000672458 0.000873564 21 6 -0.001820859 -0.000554348 0.000832374 22 1 -0.000015998 0.000232911 -0.000586889 23 1 0.000297557 -0.000420587 -0.000943014 24 1 0.001206619 0.000851251 0.000660654 25 6 -0.001191773 0.000708068 -0.000310254 26 1 0.000353195 -0.000487018 0.000592060 27 1 0.000789077 -0.000365336 -0.000331305 28 6 0.000822645 -0.000122811 -0.000211647 29 1 -0.000668324 0.000295904 -0.000008528 30 1 -0.000006633 0.000144458 0.000028493 31 6 0.000184415 0.001173133 -0.001501633 32 1 0.000160066 -0.000687230 0.000746739 33 6 0.000385137 0.000266192 0.000899243 34 6 -0.001380657 0.001263472 -0.005436865 35 1 -0.001011872 -0.000128626 0.000915237 36 1 0.001369769 -0.001810673 0.004247556 37 1 0.000622769 0.000787280 0.000273511 38 6 0.000248963 0.000219481 0.000110639 39 1 -0.000042603 -0.000053670 -0.000035048 40 1 0.000010378 -0.000071340 0.000015865 41 6 0.000234381 0.000107121 0.000243262 42 1 0.000002863 0.000008210 -0.000036676 43 1 -0.000039182 -0.000015067 -0.000077197 44 6 0.000127384 -0.000171900 0.000033862 45 6 0.000078331 -0.000079931 -0.000106503 46 1 -0.000115569 0.000081461 0.000148992 47 6 -0.000023401 0.000118160 0.000870525 48 1 0.000418277 0.000677567 -0.000112016 49 1 -0.000762797 0.000039993 -0.000475238 50 1 0.000460786 -0.000857438 -0.000103664 51 6 -0.000023131 -0.000136207 -0.000059147 52 1 0.000012941 0.000021611 0.000004499 53 1 -0.000000198 -0.000007404 -0.000018257 54 17 -0.000307749 -0.000290475 0.000005762 55 7 0.001149362 -0.000532011 -0.000757986 56 1 0.000636387 0.000244587 0.000339180 57 1 -0.000391913 -0.000433179 0.000435999 58 1 -0.001019329 0.000665038 0.000003500 59 1 -0.000007620 0.000005944 0.000007505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436865 RMS 0.000759278 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 = 0.16156 NET REACTION COORDINATE UP TO THIS POINT = 22.35534 # 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 2.452455 1.224296 -0.589402 2 6 0 1.633729 -0.180697 -0.530022 3 6 0 2.094091 -0.881922 0.672746 4 6 0 1.732810 -0.261376 1.957897 5 6 0 2.532178 1.090017 1.975942 6 6 0 2.208260 1.929197 0.754228 7 1 0 0.619014 0.180424 -0.330254 8 1 0 0.669747 -0.015941 2.002100 9 1 0 2.009136 -0.874848 2.815982 10 1 0 2.249316 1.607907 2.896033 11 1 0 3.603691 0.881383 2.050309 12 1 0 1.155962 2.238294 0.800983 13 6 0 1.838259 2.078897 -1.702697 14 1 0 2.237143 3.090917 -1.601528 15 1 0 2.095504 1.714927 -2.699676 16 1 0 0.749540 2.136206 -1.619082 17 6 0 3.942127 1.031293 -0.876265 18 1 0 4.102590 0.475837 -1.803985 19 1 0 4.400064 2.012887 -1.000739 20 1 0 4.480783 0.515531 -0.074601 21 6 0 3.227626 -1.832687 0.692082 22 1 0 2.983168 -2.699384 1.308585 23 1 0 3.562587 -2.164416 -0.287949 24 1 0 4.067495 -1.342019 1.203736 25 6 0 1.606485 -1.002318 -1.811462 26 1 0 1.455248 -0.347454 -2.668000 27 1 0 2.557832 -1.516463 -1.987849 28 6 0 0.441824 -2.013543 -1.757328 29 1 0 -0.500012 -1.460300 -1.782094 30 1 0 0.471725 -2.626674 -2.663329 31 6 0 -0.191611 -2.669832 0.589795 32 1 0 -0.057628 -3.384732 1.403441 33 6 0 0.514648 -2.902345 -0.546866 34 6 0 1.365026 -4.131768 -0.681147 35 1 0 2.318191 -3.928613 -1.173699 36 1 0 1.564267 -4.614564 0.282417 37 1 0 0.846965 -4.860935 -1.311557 38 6 0 -1.254937 -1.638626 0.806516 39 1 0 -1.262406 -1.342378 1.861269 40 1 0 -1.063233 -0.732929 0.225774 41 6 0 -2.676414 -2.121035 0.423038 42 1 0 -2.671425 -2.436487 -0.624494 43 1 0 -2.943259 -2.998530 1.021467 44 6 0 -3.670555 -1.000431 0.632931 45 6 0 -3.910701 -0.152006 -0.379112 46 1 0 -3.423198 -0.341088 -1.334462 47 6 0 -4.256592 -0.900872 2.009871 48 1 0 -4.890716 -1.773032 2.216207 49 1 0 -3.464920 -0.902841 2.771137 50 1 0 -4.858317 -0.002404 2.163361 51 6 0 -4.742112 1.077879 -0.343357 52 1 0 -5.385921 1.161767 -1.218648 53 1 0 -5.348954 1.171963 0.553995 54 17 0 -3.678566 2.555791 -0.393607 55 7 0 3.207696 5.230153 -0.239499 56 1 0 3.976087 5.472250 0.377878 57 1 0 3.405355 5.680671 -1.124229 58 1 0 2.381274 5.679888 0.137211 59 1 0 2.791081 2.855717 0.751326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2474910 0.1648854 0.1182076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2101.6012671870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000202 0.000022 0.000132 Rot= 1.000000 0.000015 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) = -1298.97412040 A.U. after 11 cycles NFock= 11 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 0.13790729D+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 0.000160833 -0.000539293 0.000154115 2 6 0.000066198 0.001002822 -0.000543775 3 6 -0.000283502 -0.000074164 0.000213895 4 6 -0.000217578 0.000380964 -0.000510370 5 6 -0.000226755 -0.000259902 -0.000068742 6 6 -0.000980314 -0.000355819 -0.000401382 7 1 0.000182840 -0.000004038 -0.000070783 8 1 -0.000186279 0.000051470 0.000041243 9 1 0.000195896 -0.000399170 0.000517501 10 1 0.000029040 0.000015274 0.000096956 11 1 0.000070569 -0.000091627 0.000036962 12 1 0.000247085 -0.000162560 -0.000030521 13 6 -0.000139910 -0.001484339 -0.000115687 14 1 0.000479964 0.001158907 0.000124142 15 1 -0.000020199 0.000044281 0.000107346 16 1 -0.000269713 0.000026735 -0.000043005 17 6 -0.000938832 -0.002683813 0.001425861 18 1 0.000074177 -0.000038771 0.000079120 19 1 0.001117854 0.001470223 0.000025000 20 1 -0.000578534 0.001226307 -0.001432780 21 6 0.000815558 0.000237280 -0.001513814 22 1 -0.000276399 -0.000950551 0.000954808 23 1 -0.000298300 0.000618825 0.000741477 24 1 -0.000297266 -0.000243079 -0.000022618 25 6 0.002220186 -0.000831002 0.000293492 26 1 -0.000491902 0.001069496 -0.001192924 27 1 -0.001160062 0.000433068 0.000529036 28 6 -0.000388369 -0.000240874 0.000204483 29 1 -0.000168751 -0.000072625 -0.000017797 30 1 -0.000054718 -0.000155939 -0.000115784 31 6 0.000446759 -0.000157977 0.001377865 32 1 -0.000188509 0.000356791 -0.000635498 33 6 -0.000178509 -0.000039913 -0.000637160 34 6 0.000738507 -0.000527710 0.003822868 35 1 0.001158489 0.000253881 -0.000815839 36 1 -0.000868922 0.001116960 -0.002314424 37 1 -0.000684383 -0.000671471 -0.000616506 38 6 -0.000028580 0.000363101 -0.000079052 39 1 0.000048645 -0.000072975 -0.000001723 40 1 -0.000103296 -0.000027838 0.000000879 41 6 0.000234088 0.000118264 0.000078775 42 1 -0.000029525 0.000056159 -0.000001997 43 1 -0.000004339 0.000051751 -0.000028699 44 6 0.000047797 -0.000101780 -0.000029541 45 6 -0.000044417 -0.000075013 0.000052324 46 1 -0.000042695 -0.000017441 -0.000011772 47 6 -0.000151974 0.000321410 0.001631926 48 1 0.000826649 0.001360889 -0.000305255 49 1 -0.001515686 -0.000061484 -0.000975990 50 1 0.000975799 -0.001610137 -0.000112315 51 6 -0.000088794 -0.000136869 -0.000100329 52 1 0.000048630 0.000011954 0.000038187 53 1 0.000027607 -0.000010677 -0.000023668 54 17 -0.000301700 -0.000298714 0.000026194 55 7 0.001508626 -0.001288350 0.001968936 56 1 -0.000335564 -0.000022154 -0.000002258 57 1 -0.000071295 0.000618710 -0.001997259 58 1 -0.000739106 0.000628271 0.000055657 59 1 0.000632882 0.000714276 0.000170218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822868 RMS 0.000746134 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 = 0.16329 NET REACTION COORDINATE UP TO THIS POINT = 22.51863 # 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 2.451893 1.223122 -0.588746 2 6 0 1.634251 -0.177322 -0.532381 3 6 0 2.091139 -0.882981 0.672285 4 6 0 1.730265 -0.262531 1.957524 5 6 0 2.530460 1.087578 1.975151 6 6 0 2.206813 1.928669 0.754351 7 1 0 0.618693 0.183276 -0.334679 8 1 0 0.667178 -0.015121 2.002127 9 1 0 2.006290 -0.877414 2.816133 10 1 0 2.251673 1.606829 2.895651 11 1 0 3.602017 0.875693 2.047484 12 1 0 1.155142 2.238635 0.800485 13 6 0 1.838625 2.077703 -1.702551 14 1 0 2.233786 3.093283 -1.593983 15 1 0 2.102679 1.719128 -2.699896 16 1 0 0.749701 2.128008 -1.623244 17 6 0 3.939653 1.028223 -0.876177 18 1 0 4.099148 0.474455 -1.804953 19 1 0 4.407330 2.012687 -0.998805 20 1 0 4.482832 0.518536 -0.083252 21 6 0 3.225662 -1.834086 0.691211 22 1 0 2.984398 -2.699984 1.317488 23 1 0 3.556961 -2.162339 -0.287156 24 1 0 4.065537 -1.337335 1.199214 25 6 0 1.608145 -0.999244 -1.814597 26 1 0 1.450923 -0.342167 -2.673980 27 1 0 2.554560 -1.514758 -1.987026 28 6 0 0.441391 -2.013012 -1.757584 29 1 0 -0.504320 -1.462800 -1.781924 30 1 0 0.470586 -2.627462 -2.663252 31 6 0 -0.188426 -2.666790 0.591822 32 1 0 -0.056203 -3.382173 1.402582 33 6 0 0.515988 -2.900897 -0.546813 34 6 0 1.367263 -4.130423 -0.678267 35 1 0 2.321054 -3.928638 -1.178025 36 1 0 1.561118 -4.611294 0.280237 37 1 0 0.843584 -4.860326 -1.308141 38 6 0 -1.253814 -1.636573 0.807553 39 1 0 -1.261699 -1.342772 1.862937 40 1 0 -1.063054 -0.729579 0.228617 41 6 0 -2.674363 -2.119493 0.422751 42 1 0 -2.668065 -2.431901 -0.625515 43 1 0 -2.940863 -2.998464 1.018605 44 6 0 -3.670117 -1.000593 0.633439 45 6 0 -3.911870 -0.153086 -0.379147 46 1 0 -3.425618 -0.343111 -1.334596 47 6 0 -4.254417 -0.899730 2.011110 48 1 0 -4.860157 -1.788073 2.231866 49 1 0 -3.461063 -0.864873 2.770024 50 1 0 -4.883898 -0.018726 2.153730 51 6 0 -4.743272 1.076737 -0.344912 52 1 0 -5.384944 1.160480 -1.221661 53 1 0 -5.351881 1.171199 0.551167 54 17 0 -3.679888 2.554797 -0.393505 55 7 0 3.211731 5.228200 -0.237225 56 1 0 3.978603 5.476968 0.376024 57 1 0 3.406078 5.674462 -1.127385 58 1 0 2.385065 5.684571 0.135355 59 1 0 2.796183 2.855739 0.755921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2476354 0.1648899 0.1182528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2101.8406415446 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000035 0.000128 -0.000096 Rot= 1.000000 0.000019 -0.000013 -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) = -1298.97413037 A.U. after 11 cycles NFock= 11 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 0.13774595D+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 0.000174530 0.000093471 -0.000072322 2 6 -0.000335317 -0.000353552 0.000244087 3 6 -0.000400791 -0.000199436 -0.000449144 4 6 -0.000619629 0.000085915 0.000072603 5 6 0.000228672 -0.000252390 -0.000035407 6 6 0.001205080 0.001178081 -0.000013597 7 1 0.000276955 -0.000176966 0.000034433 8 1 0.000076784 -0.000139272 0.000023679 9 1 -0.000033494 0.000038509 -0.000046438 10 1 -0.000101536 -0.000128725 0.000191907 11 1 -0.000188243 0.000177328 -0.000037552 12 1 0.000162908 0.000080136 0.000024284 13 6 0.000952774 0.000403838 0.000107483 14 1 -0.000307986 -0.000379578 -0.000282652 15 1 -0.000022728 0.000075980 0.000263738 16 1 -0.000550574 0.000253380 -0.000077203 17 6 0.000649162 0.003404092 -0.002254999 18 1 0.000026999 0.000036102 -0.000069906 19 1 -0.001410831 -0.001871143 -0.000073432 20 1 0.000877307 -0.001597423 0.002317130 21 6 -0.000630259 0.000354362 0.002580052 22 1 0.000424815 0.001054327 -0.001101482 23 1 0.000539552 -0.000766346 -0.001180608 24 1 -0.000618704 -0.000570668 -0.000348510 25 6 -0.002338123 0.001004432 -0.000427318 26 1 0.000450326 -0.000866389 0.001037404 27 1 0.001190663 -0.000424734 -0.000441895 28 6 -0.000618146 0.000575657 -0.000193986 29 1 0.001112285 -0.000280361 0.000003954 30 1 0.000079809 0.000014426 0.000098396 31 6 0.000055078 0.000702188 -0.000601063 32 1 0.000111879 -0.000334824 0.000516809 33 6 0.000124220 0.000319565 0.000183586 34 6 -0.000055208 0.000513303 -0.002131268 35 1 -0.000775444 -0.000347837 0.000630003 36 1 0.000455293 -0.000421354 0.001172748 37 1 0.000348575 0.000429734 0.000166394 38 6 0.000347915 0.000168945 0.000264337 39 1 -0.000019786 0.000041176 0.000007247 40 1 0.000027283 -0.000046873 -0.000020369 41 6 0.000234849 0.000173187 -0.000007079 42 1 -0.000075475 -0.000057965 -0.000097783 43 1 -0.000024695 -0.000098719 0.000072590 44 6 -0.000020265 0.000105585 -0.000037182 45 6 -0.000120765 -0.000152806 0.000206400 46 1 0.000102023 -0.000060118 -0.000179937 47 6 -0.000106428 0.000393363 0.001562761 48 1 0.000715513 0.001321215 -0.000289635 49 1 -0.001498939 -0.000206165 -0.001009257 50 1 0.001061727 -0.001539178 -0.000114248 51 6 -0.000132864 -0.000105506 -0.000064371 52 1 -0.000019791 0.000011405 0.000015588 53 1 0.000024020 -0.000009752 -0.000003490 54 17 -0.000271377 -0.000316151 0.000049875 55 7 -0.001030133 0.000137988 -0.000460739 56 1 0.001176942 0.000416590 0.001025472 57 1 -0.000014985 -0.000387674 -0.000419081 58 1 0.000234365 -0.000213902 -0.000123859 59 1 -0.001105791 -0.001258475 -0.000207147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404092 RMS 0.000720845 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 = 0.16372 NET REACTION COORDINATE UP TO THIS POINT = 22.68235 # 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 2.452611 1.222661 -0.589159 2 6 0 1.633479 -0.176903 -0.533621 3 6 0 2.087663 -0.884317 0.671164 4 6 0 1.725270 -0.263542 1.956557 5 6 0 2.529712 1.085182 1.975675 6 6 0 2.208973 1.928525 0.754387 7 1 0 0.619074 0.183628 -0.336053 8 1 0 0.662566 -0.015733 2.000124 9 1 0 1.998703 -0.880176 2.815729 10 1 0 2.250453 1.602393 2.897323 11 1 0 3.600303 0.872104 2.048528 12 1 0 1.157422 2.238991 0.800097 13 6 0 1.840791 2.078152 -1.702146 14 1 0 2.229536 3.094543 -1.590102 15 1 0 2.112544 1.724459 -2.699818 16 1 0 0.748016 2.125202 -1.632216 17 6 0 3.941341 1.029510 -0.876577 18 1 0 4.102972 0.473494 -1.803770 19 1 0 4.399656 2.009474 -1.000816 20 1 0 4.478057 0.511352 -0.072488 21 6 0 3.222379 -1.833863 0.693126 22 1 0 2.981720 -2.697969 1.313736 23 1 0 3.557423 -2.169484 -0.286277 24 1 0 4.058722 -1.342837 1.201977 25 6 0 1.605818 -0.998727 -1.815367 26 1 0 1.450973 -0.342872 -2.672926 27 1 0 2.557294 -1.511851 -1.990887 28 6 0 0.441035 -2.012542 -1.758528 29 1 0 -0.498887 -1.459654 -1.784524 30 1 0 0.471299 -2.628578 -2.663071 31 6 0 -0.185852 -2.663151 0.593116 32 1 0 -0.050533 -3.377038 1.406370 33 6 0 0.516362 -2.898535 -0.546868 34 6 0 1.366391 -4.128637 -0.680042 35 1 0 2.319491 -3.930445 -1.175583 36 1 0 1.561967 -4.608254 0.281905 37 1 0 0.842873 -4.856869 -1.309499 38 6 0 -1.251869 -1.634106 0.809339 39 1 0 -1.260928 -1.340909 1.864950 40 1 0 -1.061665 -0.726494 0.231206 41 6 0 -2.671793 -2.118389 0.422751 42 1 0 -2.664166 -2.428297 -0.626393 43 1 0 -2.936957 -2.999293 1.016563 44 6 0 -3.669560 -1.001153 0.634064 45 6 0 -3.912867 -0.154819 -0.379120 46 1 0 -3.427486 -0.346395 -1.334972 47 6 0 -4.252148 -0.899467 2.012381 48 1 0 -4.833511 -1.799931 2.245362 49 1 0 -3.459084 -0.835014 2.768348 50 1 0 -4.903454 -0.034432 2.146833 51 6 0 -4.744422 1.074991 -0.346131 52 1 0 -5.384239 1.158503 -1.224296 53 1 0 -5.354883 1.169424 0.548674 54 17 0 -3.680949 2.553326 -0.393165 55 7 0 3.214884 5.228774 -0.235421 56 1 0 3.989496 5.489774 0.366597 57 1 0 3.408020 5.642396 -1.138917 58 1 0 2.390930 5.694210 0.126858 59 1 0 2.791908 2.853642 0.754864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2477590 0.1648856 0.1182943 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2102.1782432132 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000090 -0.000114 -0.000133 Rot= 1.000000 0.000051 0.000001 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) = -1298.97414785 A.U. after 11 cycles NFock= 11 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 0.13763439D+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 -0.000055487 -0.000065202 -0.000202260 2 6 0.000195837 -0.000471240 0.000271021 3 6 -0.000592606 0.000219433 -0.000118699 4 6 0.000123574 -0.000229448 0.000094548 5 6 -0.000508725 -0.000053908 -0.000278037 6 6 -0.001231926 -0.001674612 0.000198079 7 1 -0.000377151 0.000203029 0.000134945 8 1 -0.000013712 0.000146475 -0.000030207 9 1 -0.000052763 0.000366178 -0.000433836 10 1 -0.000036732 0.000065679 0.000008623 11 1 0.000167347 -0.000079336 0.000066386 12 1 -0.000021403 -0.000135898 0.000019803 13 6 -0.001284075 0.000030122 -0.000908934 14 1 0.000038265 0.000273551 -0.000057857 15 1 -0.000158398 0.000055235 0.000538873 16 1 0.001415227 0.000000368 0.000112663 17 6 -0.000309091 -0.004219427 0.002653722 18 1 -0.000050881 -0.000075736 0.000085662 19 1 0.001568721 0.002213732 0.000088189 20 1 -0.000882391 0.001966343 -0.002432141 21 6 -0.000683271 -0.000918100 -0.002984179 22 1 -0.000612147 -0.001305637 0.001009849 23 1 -0.000390120 0.000823754 0.001127764 24 1 0.001642546 0.001067370 0.000859679 25 6 0.001406193 -0.000523551 -0.000129098 26 1 -0.000161538 0.000225819 -0.000244979 27 1 -0.000927607 0.000336736 0.000219685 28 6 0.001114420 -0.000270942 -0.000214991 29 1 -0.001267656 0.000387095 0.000065030 30 1 -0.000032680 0.000126933 0.000067198 31 6 0.000377464 0.000203348 0.000011902 32 1 -0.000005002 0.000112867 -0.000212284 33 6 0.000086728 0.000240487 0.000098821 34 6 -0.000599098 -0.000079466 0.001390471 35 1 0.000849520 0.000378259 -0.000585396 36 1 -0.000204480 0.000018100 -0.000498493 37 1 -0.000116407 -0.000258348 -0.000100429 38 6 0.000110883 0.000272428 0.000250164 39 1 -0.000005228 -0.000038468 -0.000064289 40 1 0.000007035 -0.000020672 -0.000060730 41 6 0.000285594 0.000206175 -0.000017880 42 1 -0.000062312 -0.000081201 0.000007961 43 1 -0.000048460 0.000004375 0.000035735 44 6 0.000076616 0.000015859 -0.000009124 45 6 -0.000097200 -0.000187430 0.000031964 46 1 0.000056957 0.000027325 -0.000039452 47 6 0.000011138 0.000208278 0.001096422 48 1 0.000385617 0.000975264 -0.000278313 49 1 -0.000964197 -0.000231156 -0.000625678 50 1 0.000736282 -0.000958763 -0.000077980 51 6 -0.000133860 -0.000130144 -0.000164973 52 1 -0.000018805 0.000032514 0.000051679 53 1 0.000060280 0.000016980 0.000036492 54 17 -0.000329329 -0.000410243 0.000085177 55 7 0.001713420 -0.001511954 0.001521234 56 1 -0.000830660 0.000062351 0.000021139 57 1 0.000018405 0.000665805 -0.001945236 58 1 -0.000532929 0.000734911 0.000404179 59 1 0.001150258 0.001247703 0.000050416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219427 RMS 0.000777632 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 = 0.16688 NET REACTION COORDINATE UP TO THIS POINT = 22.84922 # 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 2.452342 1.223350 -0.588360 2 6 0 1.631928 -0.178693 -0.532386 3 6 0 2.085109 -0.884895 0.670848 4 6 0 1.723638 -0.263717 1.955796 5 6 0 2.527534 1.084300 1.975637 6 6 0 2.207379 1.927367 0.755248 7 1 0 0.616787 0.184412 -0.335604 8 1 0 0.660735 -0.014072 1.999509 9 1 0 1.997645 -0.878856 2.813574 10 1 0 2.246770 1.600348 2.897789 11 1 0 3.598670 0.870255 2.050512 12 1 0 1.156393 2.238505 0.801152 13 6 0 1.841132 2.079769 -1.703150 14 1 0 2.226250 3.097114 -1.589990 15 1 0 2.114008 1.725626 -2.699006 16 1 0 0.752866 2.122940 -1.631329 17 6 0 3.940924 1.026362 -0.873567 18 1 0 4.103476 0.471434 -1.801111 19 1 0 4.409075 2.010615 -0.997115 20 1 0 4.481841 0.520290 -0.077727 21 6 0 3.220533 -1.836173 0.691036 22 1 0 2.980330 -2.700327 1.318307 23 1 0 3.551705 -2.164859 -0.286246 24 1 0 4.061993 -1.336160 1.195084 25 6 0 1.606576 -0.998325 -1.815302 26 1 0 1.453296 -0.341566 -2.671738 27 1 0 2.555597 -1.512384 -1.990703 28 6 0 0.441768 -2.010707 -1.759627 29 1 0 -0.503297 -1.459754 -1.783467 30 1 0 0.471308 -2.625485 -2.664450 31 6 0 -0.183902 -2.660244 0.592527 32 1 0 -0.045928 -3.372763 1.406726 33 6 0 0.517525 -2.896565 -0.547359 34 6 0 1.366629 -4.127105 -0.679313 35 1 0 2.320710 -3.927075 -1.179915 36 1 0 1.562770 -4.608058 0.280537 37 1 0 0.842449 -4.855236 -1.309369 38 6 0 -1.250607 -1.632169 0.810072 39 1 0 -1.260095 -1.340454 1.865969 40 1 0 -1.060698 -0.723737 0.232968 41 6 0 -2.669962 -2.117438 0.422568 42 1 0 -2.661942 -2.427191 -0.626722 43 1 0 -2.934178 -2.999130 1.015891 44 6 0 -3.668996 -1.001298 0.634080 45 6 0 -3.913542 -0.155749 -0.379460 46 1 0 -3.427837 -0.347552 -1.335358 47 6 0 -4.250372 -0.899419 2.012911 48 1 0 -4.820375 -1.804588 2.251328 49 1 0 -3.457885 -0.821636 2.766963 50 1 0 -4.911536 -0.042259 2.143954 51 6 0 -4.745398 1.073963 -0.346706 52 1 0 -5.384873 1.157846 -1.224987 53 1 0 -5.355985 1.167978 0.548009 54 17 0 -3.681952 2.552429 -0.392522 55 7 0 3.217832 5.226972 -0.233536 56 1 0 3.995995 5.518164 0.347347 57 1 0 3.405304 5.592744 -1.162124 58 1 0 2.399138 5.717462 0.112822 59 1 0 2.795623 2.853900 0.757614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2479042 0.1649003 0.1183319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2102.4721265399 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000162 0.000184 -0.000282 Rot= 1.000000 0.000074 -0.000026 -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) = -1298.97418236 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 0.13921646D+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 0.000238750 -0.000319517 -0.000034946 2 6 -0.000243192 0.001244927 -0.000747640 3 6 0.000155341 -0.000761573 0.000412073 4 6 -0.000665453 0.000239493 -0.000476745 5 6 0.000095899 -0.000316512 0.000239310 6 6 0.000745939 0.000793969 0.000083543 7 1 0.000434026 -0.000212654 -0.000114706 8 1 0.000346920 -0.000124609 0.000004482 9 1 0.000059826 -0.000358217 0.000513567 10 1 0.000088163 0.000111942 -0.000179739 11 1 -0.000327406 0.000157327 -0.000069423 12 1 -0.000111705 0.000105855 -0.000031870 13 6 0.001247696 -0.000826635 0.000497703 14 1 0.000290558 0.000160537 -0.000002188 15 1 0.000037180 -0.000044259 -0.000187635 16 1 -0.001539630 0.000217766 0.000010482 17 6 0.000197432 0.003914641 -0.002461723 18 1 -0.000093350 -0.000084179 -0.000001702 19 1 -0.001452972 -0.001874260 -0.000037616 20 1 0.001096827 -0.001912506 0.002531838 21 6 -0.000325029 0.001532311 0.002924900 22 1 0.000452268 0.000635805 -0.000693829 23 1 0.000581123 -0.001030256 -0.001790682 24 1 -0.001139717 -0.000898613 -0.000384558 25 6 0.000137520 0.000030384 0.000321101 26 1 -0.000246083 0.000429585 -0.000549012 27 1 0.000074735 -0.000069172 0.000152033 28 6 -0.001197290 0.000188337 0.000189452 29 1 0.000886575 -0.000338036 -0.000056869 30 1 -0.000025655 -0.000185276 -0.000119386 31 6 0.000331264 0.000194145 0.000589363 32 1 -0.000107938 0.000122829 -0.000290656 33 6 0.000011208 0.000085669 -0.000183103 34 6 0.000963036 0.000428971 -0.001048502 35 1 -0.000936914 -0.000266953 0.000668689 36 1 0.000066392 -0.000065821 0.000174863 37 1 0.000014469 -0.000002094 0.000073222 38 6 0.000121050 0.000253227 0.000062685 39 1 0.000010336 -0.000028404 -0.000030087 40 1 -0.000059487 -0.000040472 -0.000028661 41 6 0.000267100 0.000120939 0.000008729 42 1 -0.000041302 -0.000025544 0.000056065 43 1 -0.000054123 0.000093868 0.000001801 44 6 0.000120701 -0.000038037 -0.000015001 45 6 -0.000024662 -0.000170024 -0.000099857 46 1 -0.000042999 0.000066615 0.000072630 47 6 0.000060553 0.000270279 0.000598882 48 1 0.000074640 0.000487397 -0.000194755 49 1 -0.000507518 -0.000201514 -0.000268100 50 1 0.000498931 -0.000538439 -0.000049944 51 6 -0.000056217 -0.000176055 -0.000097777 52 1 -0.000033584 0.000024038 0.000009899 53 1 0.000030708 0.000025730 0.000055179 54 17 -0.000340044 -0.000424180 0.000074842 55 7 -0.000075327 0.000119498 -0.000757360 56 1 0.000504088 0.000168151 0.000586253 57 1 -0.000536687 -0.000127104 0.000705770 58 1 0.000514514 -0.000189659 -0.000557031 59 1 -0.000571486 -0.000573662 -0.000058251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914641 RMS 0.000678663 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 = 0.16836 NET REACTION COORDINATE UP TO THIS POINT = 23.01759 # 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 2.452884 1.222014 -0.587863 2 6 0 1.633400 -0.173624 -0.535202 3 6 0 2.083877 -0.886512 0.671252 4 6 0 1.721658 -0.265498 1.956046 5 6 0 2.526084 1.082077 1.976446 6 6 0 2.207627 1.927038 0.756263 7 1 0 0.618728 0.186501 -0.338448 8 1 0 0.659629 -0.015596 1.999192 9 1 0 1.993038 -0.882750 2.815386 10 1 0 2.246206 1.600332 2.897461 11 1 0 3.595895 0.868207 2.050214 12 1 0 1.155838 2.238830 0.800636 13 6 0 1.841945 2.077761 -1.700988 14 1 0 2.234287 3.093975 -1.591710 15 1 0 2.109347 1.721070 -2.697670 16 1 0 0.750082 2.131038 -1.629065 17 6 0 3.942102 1.028980 -0.873087 18 1 0 4.105232 0.469287 -1.797632 19 1 0 4.401709 2.009373 -0.998127 20 1 0 4.479204 0.515277 -0.068115 21 6 0 3.218652 -1.835655 0.692994 22 1 0 2.981588 -2.698698 1.319747 23 1 0 3.549528 -2.176108 -0.287570 24 1 0 4.058708 -1.340128 1.196258 25 6 0 1.606456 -0.995803 -1.817112 26 1 0 1.445496 -0.338383 -2.676488 27 1 0 2.554138 -1.509419 -1.991002 28 6 0 0.440452 -2.010464 -1.759256 29 1 0 -0.503364 -1.459908 -1.783149 30 1 0 0.469945 -2.625419 -2.664423 31 6 0 -0.182380 -2.658666 0.593289 32 1 0 -0.045617 -3.371493 1.404674 33 6 0 0.517371 -2.896066 -0.547903 34 6 0 1.367351 -4.126110 -0.680578 35 1 0 2.319945 -3.925341 -1.175810 36 1 0 1.562975 -4.607152 0.279255 37 1 0 0.844088 -4.856117 -1.309972 38 6 0 -1.249675 -1.631032 0.810394 39 1 0 -1.259468 -1.339740 1.866284 40 1 0 -1.060520 -0.722474 0.233237 41 6 0 -2.668587 -2.116874 0.422666 42 1 0 -2.660757 -2.427422 -0.626284 43 1 0 -2.933480 -2.997610 1.016586 44 6 0 -3.667860 -1.001142 0.633872 45 6 0 -3.914168 -0.156452 -0.380034 46 1 0 -3.429176 -0.347534 -1.336147 47 6 0 -4.249634 -0.899476 2.012664 48 1 0 -4.829900 -1.798134 2.244439 49 1 0 -3.459349 -0.834713 2.768235 50 1 0 -4.901146 -0.036998 2.147205 51 6 0 -4.746375 1.072932 -0.346428 52 1 0 -5.387032 1.157575 -1.223687 53 1 0 -5.355629 1.166559 0.549266 54 17 0 -3.682927 2.551199 -0.391943 55 7 0 3.220502 5.227043 -0.233178 56 1 0 4.006042 5.545668 0.326017 57 1 0 3.402501 5.544896 -1.182309 58 1 0 2.408691 5.740160 0.093687 59 1 0 2.794244 2.853246 0.760739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2479856 0.1648799 0.1183464 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2102.6075212870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000069 -0.000071 -0.000251 Rot= 1.000000 0.000074 -0.000021 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) = -1298.97419046 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 0.13910907D+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 -0.000140568 0.000332685 0.000156304 2 6 0.000365814 -0.001738630 0.001106675 3 6 -0.000835303 0.000812372 -0.001095083 4 6 -0.000231689 -0.000437085 0.000405456 5 6 -0.000579855 0.000281610 -0.000156502 6 6 -0.000269758 -0.000038318 -0.000060935 7 1 -0.000407638 0.000165973 0.000116953 8 1 -0.000190090 0.000077594 -0.000067945 9 1 -0.000020490 0.000346107 -0.000404980 10 1 0.000003812 -0.000106569 0.000025617 11 1 0.000538862 -0.000072555 0.000126950 12 1 0.000383712 -0.000150366 0.000025802 13 6 -0.000777074 0.001167889 -0.000429327 14 1 -0.000181457 -0.000478923 -0.000141837 15 1 0.000079161 -0.000036655 -0.000068916 16 1 0.001093780 -0.000175445 0.000218064 17 6 -0.000204945 -0.003225052 0.002120424 18 1 0.000007771 0.000047475 -0.000106524 19 1 0.001160673 0.001605782 -0.000054740 20 1 -0.000731913 0.001432467 -0.001736831 21 6 0.000265203 -0.001694808 -0.002468912 22 1 -0.000296406 -0.000246456 0.000327729 23 1 -0.000487253 0.001134318 0.001959946 24 1 0.000553680 0.000397959 0.000149888 25 6 -0.002075682 0.001313778 -0.000971630 26 1 0.000690275 -0.001158331 0.001351155 27 1 0.000909737 -0.000334133 -0.000464077 28 6 0.000217128 0.000478884 -0.000271562 29 1 0.000188282 0.000056006 -0.000008717 30 1 0.000021002 -0.000008309 0.000068767 31 6 0.000115101 0.000855447 -0.000709578 32 1 0.000127325 -0.000638932 0.000838852 33 6 0.000197745 0.000211461 0.000110937 34 6 -0.001062028 -0.000226058 0.000320577 35 1 0.000897734 0.000103915 -0.000695149 36 1 -0.000023531 -0.000077150 0.000341059 37 1 0.000194486 0.000355904 0.000051616 38 6 0.000213928 0.000247708 0.000018922 39 1 -0.000006967 0.000042673 0.000026028 40 1 0.000012460 -0.000052462 0.000013171 41 6 0.000145090 0.000147441 0.000020672 42 1 -0.000009632 -0.000022294 -0.000008375 43 1 -0.000017996 -0.000118387 0.000085576 44 6 0.000070094 0.000168290 -0.000069635 45 6 -0.000019852 -0.000152212 0.000065272 46 1 0.000044558 -0.000027376 -0.000060868 47 6 0.000228154 0.000300066 -0.000201327 48 1 -0.000365502 -0.000340292 0.000045347 49 1 0.000196240 -0.000158605 0.000219548 50 1 0.000030199 0.000141925 -0.000029458 51 6 -0.000072627 -0.000121536 0.000106762 52 1 -0.000032033 -0.000019017 -0.000040168 53 1 -0.000013640 0.000003623 0.000011311 54 17 -0.000304607 -0.000347076 0.000022740 55 7 0.001998369 0.000758986 -0.001777292 56 1 -0.000571922 -0.000409055 -0.000197536 57 1 -0.000764830 -0.000407929 0.002197739 58 1 -0.000208731 0.000034530 -0.000274711 59 1 -0.000046355 -0.000002854 -0.000083244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225052 RMS 0.000692832 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 = 0.16822 NET REACTION COORDINATE UP TO THIS POINT = 23.18581 # 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 2.452641 1.223256 -0.586644 2 6 0 1.631655 -0.176940 -0.533525 3 6 0 2.082081 -0.886129 0.670123 4 6 0 1.719088 -0.265760 1.955284 5 6 0 2.525112 1.082112 1.977047 6 6 0 2.207427 1.927443 0.756921 7 1 0 0.616600 0.187345 -0.337492 8 1 0 0.656850 -0.014825 1.997028 9 1 0 1.989953 -0.882251 2.813848 10 1 0 2.244499 1.599303 2.898229 11 1 0 3.596001 0.866559 2.053749 12 1 0 1.156704 2.237148 0.802068 13 6 0 1.842704 2.079200 -1.701501 14 1 0 2.241341 3.092091 -1.597680 15 1 0 2.103452 1.716648 -2.698514 16 1 0 0.754430 2.137464 -1.621783 17 6 0 3.941472 1.026386 -0.870382 18 1 0 4.105511 0.468160 -1.795765 19 1 0 4.408981 2.009761 -0.996019 20 1 0 4.480693 0.521578 -0.070908 21 6 0 3.217357 -1.838082 0.691815 22 1 0 2.977060 -2.701788 1.315069 23 1 0 3.552327 -2.163577 -0.283129 24 1 0 4.054355 -1.343973 1.198869 25 6 0 1.604376 -0.995451 -1.816979 26 1 0 1.451877 -0.340141 -2.671183 27 1 0 2.558402 -1.506299 -1.996162 28 6 0 0.440998 -2.009361 -1.760618 29 1 0 -0.500753 -1.457337 -1.785289 30 1 0 0.470157 -2.625784 -2.664991 31 6 0 -0.180753 -2.656541 0.593559 32 1 0 -0.041033 -3.368439 1.408217 33 6 0 0.518726 -2.894080 -0.547420 34 6 0 1.367538 -4.124610 -0.681082 35 1 0 2.320094 -3.925193 -1.187851 36 1 0 1.569196 -4.602621 0.281165 37 1 0 0.841016 -4.853486 -1.307825 38 6 0 -1.248331 -1.629410 0.810220 39 1 0 -1.258264 -1.336067 1.865628 40 1 0 -1.059683 -0.721952 0.231344 41 6 0 -2.667166 -2.116771 0.423334 42 1 0 -2.659499 -2.429136 -0.625085 43 1 0 -2.931479 -2.996890 1.018968 44 6 0 -3.666551 -1.001016 0.633907 45 6 0 -3.914130 -0.157115 -0.380277 46 1 0 -3.429814 -0.348001 -1.336762 47 6 0 -4.249482 -0.900279 2.012258 48 1 0 -4.859839 -1.783337 2.228021 49 1 0 -3.461237 -0.873638 2.771697 50 1 0 -4.873065 -0.019458 2.157121 51 6 0 -4.747060 1.071742 -0.345569 52 1 0 -5.389177 1.156272 -1.221871 53 1 0 -5.355249 1.164714 0.551016 54 17 0 -3.683892 2.550125 -0.391555 55 7 0 3.223296 5.227706 -0.235042 56 1 0 4.006542 5.550660 0.322846 57 1 0 3.416235 5.523500 -1.183649 58 1 0 2.413973 5.754060 0.073144 59 1 0 2.790548 2.853925 0.761116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2480806 0.1648813 0.1183634 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2102.8814967346 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000192 0.000082 -0.000125 Rot= 1.000000 0.000017 -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) = -1298.97418860 A.U. after 11 cycles NFock= 11 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 0.14040409D+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 0.000251187 -0.000320115 -0.000173251 2 6 -0.000541939 0.001071663 -0.000300936 3 6 0.000038486 -0.000838643 0.000476909 4 6 -0.000225593 0.000428823 -0.000337455 5 6 0.000249505 -0.000348516 -0.000001231 6 6 -0.000259273 -0.001100621 0.000124163 7 1 0.000482732 -0.000292087 -0.000016749 8 1 0.000111069 0.000005730 0.000019577 9 1 0.000089943 -0.000115903 0.000162498 10 1 -0.000059091 0.000025566 0.000071245 11 1 -0.000437868 0.000163051 -0.000132332 12 1 -0.000627916 0.000144599 0.000003807 13 6 0.000740046 -0.000514574 -0.000219806 14 1 0.000076101 0.000244029 0.000021297 15 1 -0.000049265 0.000129386 0.000352696 16 1 -0.000695799 0.000051076 -0.000000591 17 6 0.000295729 0.002869630 -0.001851236 18 1 -0.000084035 -0.000028700 0.000007307 19 1 -0.001129275 -0.001503229 0.000010099 20 1 0.000825386 -0.001451698 0.001871753 21 6 -0.002124950 0.001924147 0.001942484 22 1 -0.000229802 -0.000771395 0.000158612 23 1 0.000807173 -0.001460798 -0.003119743 24 1 0.001052374 0.000779067 0.000895548 25 6 0.003084776 -0.001988205 0.001062954 26 1 -0.000864579 0.001572612 -0.001881438 27 1 -0.001903828 0.000491135 0.000739573 28 6 0.000276884 -0.000472049 -0.000008392 29 1 -0.000594869 0.000110110 0.000048142 30 1 0.000014832 0.000107693 0.000143254 31 6 0.000428760 0.000040859 0.000585587 32 1 -0.000136542 0.000225849 -0.000328012 33 6 -0.000037474 0.000227820 -0.000513219 34 6 0.002014716 0.000422605 -0.000249015 35 1 -0.001671656 -0.000342729 0.001177463 36 1 -0.000173868 0.000231321 -0.001019237 37 1 -0.000119562 -0.000217272 0.000172775 38 6 0.000001477 0.000178620 -0.000024504 39 1 0.000004872 -0.000009908 -0.000030368 40 1 -0.000031616 0.000012429 -0.000005843 41 6 0.000113519 0.000052874 0.000153354 42 1 -0.000010525 0.000011698 -0.000002924 43 1 0.000021044 0.000018121 -0.000006609 44 6 0.000176799 0.000089325 -0.000058544 45 6 0.000004787 -0.000112371 0.000098622 46 1 0.000051248 -0.000030628 -0.000052548 47 6 0.000067204 -0.000095453 -0.000315337 48 1 -0.000268746 -0.000210940 0.000052462 49 1 0.000350810 -0.000088528 0.000256598 50 1 -0.000140699 0.000321818 0.000033730 51 6 -0.000098517 -0.000127023 0.000152559 52 1 0.000024973 -0.000008998 -0.000011687 53 1 -0.000001530 -0.000003825 -0.000043979 54 17 -0.000328558 -0.000288518 -0.000022693 55 7 0.001429058 -0.000964832 0.001265503 56 1 0.000012829 -0.000225299 0.000659945 57 1 -0.000068621 0.000790032 -0.002173695 58 1 -0.000901939 0.000369328 0.000194917 59 1 0.000719615 0.000821839 -0.000014058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119743 RMS 0.000778282 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 = 0.16980 NET REACTION COORDINATE UP TO THIS POINT = 23.35561 # 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 2.452888 1.222356 -0.586851 2 6 0 1.631168 -0.176169 -0.533866 3 6 0 2.081311 -0.887051 0.670442 4 6 0 1.718966 -0.265740 1.955216 5 6 0 2.523897 1.081555 1.977578 6 6 0 2.206530 1.926600 0.756989 7 1 0 0.616938 0.183850 -0.336697 8 1 0 0.656800 -0.014201 1.996998 9 1 0 1.990056 -0.882461 2.813597 10 1 0 2.241391 1.598134 2.898824 11 1 0 3.593951 0.869170 2.054613 12 1 0 1.154414 2.238529 0.800945 13 6 0 1.842926 2.078960 -1.700618 14 1 0 2.246648 3.090038 -1.600097 15 1 0 2.095333 1.713193 -2.698082 16 1 0 0.754372 2.143163 -1.615711 17 6 0 3.942619 1.027562 -0.870371 18 1 0 4.106238 0.467011 -1.794373 19 1 0 4.402590 2.007943 -0.997394 20 1 0 4.479580 0.517681 -0.064828 21 6 0 3.216342 -1.835798 0.692027 22 1 0 2.980325 -2.698931 1.321870 23 1 0 3.546045 -2.177267 -0.289323 24 1 0 4.059725 -1.333382 1.192606 25 6 0 1.606890 -0.996002 -1.817000 26 1 0 1.445499 -0.336828 -2.675982 27 1 0 2.550690 -1.511397 -1.990174 28 6 0 0.440960 -2.008645 -1.760589 29 1 0 -0.504636 -1.458503 -1.783945 30 1 0 0.470503 -2.623386 -2.665406 31 6 0 -0.178989 -2.655073 0.594511 32 1 0 -0.039942 -3.366348 1.408612 33 6 0 0.518618 -2.893461 -0.548691 34 6 0 1.368182 -4.123568 -0.682027 35 1 0 2.318288 -3.926190 -1.179636 36 1 0 1.564870 -4.603397 0.275842 37 1 0 0.841805 -4.853715 -1.308458 38 6 0 -1.247947 -1.628341 0.809974 39 1 0 -1.258181 -1.333346 1.864918 40 1 0 -1.060118 -0.721298 0.230075 41 6 0 -2.666728 -2.116881 0.423870 42 1 0 -2.659186 -2.430218 -0.624238 43 1 0 -2.930610 -2.996537 1.020422 44 6 0 -3.665894 -1.000848 0.634078 45 6 0 -3.914113 -0.157431 -0.380252 46 1 0 -3.429745 -0.348337 -1.336867 47 6 0 -4.249691 -0.900743 2.012047 48 1 0 -4.896838 -1.764146 2.210449 49 1 0 -3.461785 -0.919706 2.775084 50 1 0 -4.838915 0.003589 2.169435 51 6 0 -4.747703 1.071012 -0.345143 52 1 0 -5.390047 1.155081 -1.221411 53 1 0 -5.356120 1.163577 0.551392 54 17 0 -3.684796 2.549573 -0.391489 55 7 0 3.225719 5.227011 -0.236513 56 1 0 4.006227 5.545416 0.325670 57 1 0 3.419660 5.525887 -1.185506 58 1 0 2.414934 5.753102 0.069834 59 1 0 2.794546 2.853990 0.762129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2481656 0.1648599 0.1183718 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2102.9816121045 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000162 -0.000070 0.000043 Rot= 1.000000 -0.000001 -0.000005 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) = -1298.97421367 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 0.14131028D+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 -0.000155693 -0.000196818 0.000116534 2 6 0.001074380 -0.000150923 -0.000177913 3 6 -0.000596154 0.000177355 -0.000236581 4 6 -0.000360276 0.000108149 -0.000124586 5 6 -0.000690049 0.000276362 -0.000082051 6 6 0.000251835 0.001027316 0.000166857 7 1 -0.000554994 0.000407074 -0.000111210 8 1 0.000130595 -0.000094469 0.000043442 9 1 -0.000010792 -0.000103406 0.000193490 10 1 0.000023756 0.000057228 -0.000105561 11 1 0.000407853 -0.000195023 -0.000015978 12 1 0.000638117 -0.000154332 0.000005742 13 6 -0.000199698 -0.000294820 -0.000064425 14 1 0.000095814 0.000329759 -0.000042040 15 1 0.000209310 0.000094483 0.000109559 16 1 -0.000084463 -0.000001386 -0.000013490 17 6 -0.000709247 -0.002395683 0.001310283 18 1 0.000020725 -0.000030102 -0.000016138 19 1 0.001001478 0.001454655 -0.000043255 20 1 -0.000427599 0.000848036 -0.001121846 21 6 0.002178808 -0.001199308 -0.001077339 22 1 0.000227857 0.000712345 -0.000226842 23 1 -0.000591382 0.001197536 0.002430640 24 1 -0.001518758 -0.001200736 -0.000958819 25 6 -0.003831764 0.002650163 -0.001114513 26 1 0.000968020 -0.001559577 0.001734228 27 1 0.002529044 -0.000815408 -0.000724361 28 6 -0.001224104 0.000442670 0.000111273 29 1 0.000990044 -0.000267447 -0.000074019 30 1 -0.000017766 -0.000215688 -0.000105822 31 6 0.000287362 0.000479880 -0.000728484 32 1 0.000056758 -0.000143170 0.000070491 33 6 -0.000035422 0.000050304 0.000683767 34 6 -0.002272617 -0.000105557 -0.000211072 35 1 0.001820472 0.000459089 -0.001214681 36 1 0.000249840 -0.000631674 0.001595238 37 1 0.000149248 0.000290853 -0.000062533 38 6 0.000163310 0.000126097 -0.000032499 39 1 0.000017965 -0.000027882 -0.000002842 40 1 -0.000037312 -0.000046934 0.000016975 41 6 0.000159384 0.000016744 0.000108378 42 1 -0.000027653 0.000004606 -0.000016229 43 1 0.000005457 0.000027875 0.000004955 44 6 0.000264476 -0.000043536 -0.000049542 45 6 0.000090168 -0.000077038 0.000039591 46 1 -0.000009569 0.000013792 0.000026166 47 6 -0.000250561 -0.000117404 0.000820138 48 1 0.000540516 0.000847750 -0.000090492 49 1 -0.000819351 0.000023753 -0.000670665 50 1 0.000479046 -0.000765913 0.000033364 51 6 -0.000075367 -0.000148126 0.000084473 52 1 0.000043075 0.000000944 0.000029172 53 1 0.000029935 -0.000013990 -0.000051238 54 17 -0.000368422 -0.000262175 -0.000027195 55 7 0.000085902 -0.000819361 -0.000447747 56 1 0.000814996 0.000271872 0.000908842 57 1 0.000123643 0.000418280 -0.000809241 58 1 -0.000530911 0.000100870 0.000292384 59 1 -0.000729268 -0.000837954 -0.000084732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831764 RMS 0.000759641 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 = 0.16906 NET REACTION COORDINATE UP TO THIS POINT = 23.52467 # 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 2.452343 1.222070 -0.586426 2 6 0 1.632119 -0.173766 -0.535666 3 6 0 2.079624 -0.887708 0.670502 4 6 0 1.716514 -0.265627 1.955049 5 6 0 2.523261 1.081399 1.976649 6 6 0 2.206479 1.926764 0.757367 7 1 0 0.616291 0.188844 -0.341106 8 1 0 0.654958 -0.013698 1.996618 9 1 0 1.985570 -0.882968 2.814796 10 1 0 2.243593 1.599987 2.897294 11 1 0 3.593606 0.864980 2.051551 12 1 0 1.155484 2.238058 0.801895 13 6 0 1.843734 2.079485 -1.700548 14 1 0 2.248434 3.090479 -1.597516 15 1 0 2.100382 1.716070 -2.698974 16 1 0 0.753839 2.142365 -1.618183 17 6 0 3.940942 1.025709 -0.869512 18 1 0 4.103515 0.467431 -1.795132 19 1 0 4.407871 2.008073 -0.993448 20 1 0 4.478326 0.514709 -0.068123 21 6 0 3.215324 -1.837135 0.692310 22 1 0 2.977130 -2.699545 1.319031 23 1 0 3.547579 -2.170271 -0.284673 24 1 0 4.053008 -1.341052 1.196153 25 6 0 1.603936 -0.993778 -1.818644 26 1 0 1.449301 -0.339033 -2.674754 27 1 0 2.557382 -1.505469 -1.996800 28 6 0 0.439985 -2.009008 -1.760903 29 1 0 -0.502383 -1.457860 -1.785798 30 1 0 0.469757 -2.625639 -2.664987 31 6 0 -0.178389 -2.652819 0.593683 32 1 0 -0.038874 -3.363806 1.408184 33 6 0 0.519558 -2.892455 -0.547352 34 6 0 1.367662 -4.123255 -0.680029 35 1 0 2.317961 -3.924066 -1.187585 36 1 0 1.571981 -4.600254 0.281951 37 1 0 0.841166 -4.853839 -1.303119 38 6 0 -1.246766 -1.626724 0.809757 39 1 0 -1.256817 -1.331651 1.864685 40 1 0 -1.059966 -0.719641 0.229642 41 6 0 -2.665046 -2.116807 0.424495 42 1 0 -2.657527 -2.430612 -0.623438 43 1 0 -2.928037 -2.996230 1.021661 44 6 0 -3.664347 -1.001202 0.634471 45 6 0 -3.913031 -0.158277 -0.380052 46 1 0 -3.428693 -0.349186 -1.336549 47 6 0 -4.248557 -0.900916 2.012432 48 1 0 -4.925285 -1.743972 2.198403 49 1 0 -3.462844 -0.957797 2.775747 50 1 0 -4.806430 0.021116 2.181787 51 6 0 -4.747826 1.069298 -0.345312 52 1 0 -5.389391 1.152383 -1.222224 53 1 0 -5.357403 1.161221 0.550487 54 17 0 -3.685914 2.548596 -0.391614 55 7 0 3.229329 5.226760 -0.238289 56 1 0 4.005298 5.536691 0.333997 57 1 0 3.422709 5.551017 -1.179086 58 1 0 2.411817 5.732476 0.078808 59 1 0 2.792888 2.852627 0.761730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2482553 0.1648802 0.1184031 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2103.2480867523 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000114 0.000019 0.000091 Rot= 1.000000 -0.000039 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) = -1298.97428624 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 0.14045544D+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 -0.000005542 0.000173407 -0.000256047 2 6 -0.000817625 -0.000641214 0.000785816 3 6 -0.000701695 0.000575949 -0.000838077 4 6 0.000012419 -0.000166250 0.000235704 5 6 0.000117288 -0.000437104 0.000160339 6 6 -0.000041977 -0.000223214 -0.000387017 7 1 0.000421354 -0.000210812 0.000134757 8 1 -0.000191570 0.000057806 -0.000060281 9 1 0.000027211 0.000273157 -0.000302863 10 1 -0.000024822 -0.000125210 0.000189299 11 1 -0.000140268 0.000132003 0.000055463 12 1 -0.000169613 0.000055374 -0.000033743 13 6 -0.000182170 0.000000882 -0.000523022 14 1 -0.000201565 0.000168910 -0.000085509 15 1 -0.000102103 0.000178034 0.000756062 16 1 0.000642939 0.000040850 -0.000104408 17 6 0.000796381 0.000811327 -0.000205860 18 1 0.000067520 0.000069272 -0.000031625 19 1 -0.000553221 -0.000926088 0.000049629 20 1 0.000032521 -0.000094694 0.000157529 21 6 -0.001477097 -0.000028508 0.000264867 22 1 -0.000133126 -0.000511078 0.000147042 23 1 0.000305344 -0.000404560 -0.001055954 24 1 0.001147114 0.000767375 0.000716468 25 6 0.002397433 -0.001712390 0.000602890 26 1 -0.000550054 0.000984944 -0.001086436 27 1 -0.001751023 0.000515432 0.000522254 28 6 0.000768202 -0.000032990 -0.000150851 29 1 -0.000484940 0.000112598 0.000089662 30 1 0.000018356 0.000052951 0.000108210 31 6 0.000106914 0.000300765 0.000901834 32 1 -0.000014908 -0.000066501 0.000091473 33 6 0.000049567 0.000252147 -0.000845275 34 6 0.001702230 0.000522662 0.000430363 35 1 -0.000789819 -0.000242519 0.000594438 36 1 -0.000234327 0.000331954 -0.000783305 37 1 -0.000475468 -0.000487362 -0.000295909 38 6 -0.000057201 0.000308538 -0.000090354 39 1 0.000028673 -0.000020230 -0.000002422 40 1 -0.000029238 -0.000044398 -0.000003819 41 6 0.000087198 0.000000411 0.000022742 42 1 -0.000042197 -0.000020050 -0.000026858 43 1 -0.000020927 -0.000017162 0.000033802 44 6 0.000117516 -0.000011066 -0.000022066 45 6 0.000063407 -0.000071365 0.000093511 46 1 0.000030895 0.000016007 -0.000039363 47 6 -0.000020537 0.000083737 0.000873922 48 1 0.000546528 0.000659924 -0.000125916 49 1 -0.000902420 0.000113442 -0.000618380 50 1 0.000413534 -0.000811697 -0.000035545 51 6 -0.000030256 -0.000159068 0.000020399 52 1 0.000009162 0.000019048 0.000035748 53 1 0.000053632 -0.000010216 0.000000262 54 17 -0.000403022 -0.000234015 -0.000005240 55 7 0.000960334 -0.001862029 -0.001231184 56 1 0.000911964 0.000494847 0.001123430 57 1 0.000029848 0.000356046 -0.000662389 58 1 -0.001459774 0.000977477 0.000733599 59 1 0.000143018 0.000164511 -0.000021794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397433 RMS 0.000555361 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 = 0.16730 NET REACTION COORDINATE UP TO THIS POINT = 23.69197 # 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 2.452714 1.222457 -0.587474 2 6 0 1.629200 -0.176809 -0.535158 3 6 0 2.076023 -0.887115 0.668432 4 6 0 1.714027 -0.265294 1.953685 5 6 0 2.521599 1.080226 1.977380 6 6 0 2.206633 1.926324 0.756410 7 1 0 0.614649 0.187097 -0.340448 8 1 0 0.652516 -0.012782 1.995047 9 1 0 1.983891 -0.881686 2.811622 10 1 0 2.241553 1.597524 2.898758 11 1 0 3.591661 0.864307 2.053728 12 1 0 1.155457 2.238901 0.799517 13 6 0 1.845086 2.081073 -1.701276 14 1 0 2.243220 3.093513 -1.591867 15 1 0 2.108016 1.721997 -2.698883 16 1 0 0.756580 2.136039 -1.622601 17 6 0 3.942182 1.024848 -0.869762 18 1 0 4.104522 0.467990 -1.796313 19 1 0 4.404536 2.005414 -0.993501 20 1 0 4.478606 0.513091 -0.068344 21 6 0 3.212434 -1.837045 0.692690 22 1 0 2.978659 -2.697130 1.324634 23 1 0 3.542184 -2.175756 -0.284921 24 1 0 4.053625 -1.333194 1.190412 25 6 0 1.605389 -0.995574 -1.818639 26 1 0 1.448002 -0.338070 -2.676811 27 1 0 2.551138 -1.510620 -1.991493 28 6 0 0.440252 -2.008155 -1.762232 29 1 0 -0.503781 -1.457840 -1.786393 30 1 0 0.469937 -2.625416 -2.665657 31 6 0 -0.174253 -2.648879 0.597073 32 1 0 -0.032803 -3.358201 1.412498 33 6 0 0.519901 -2.890369 -0.548555 34 6 0 1.368731 -4.121270 -0.680424 35 1 0 2.315952 -3.927130 -1.189677 36 1 0 1.572957 -4.594431 0.280699 37 1 0 0.835807 -4.855221 -1.298168 38 6 0 -1.245963 -1.624380 0.810264 39 1 0 -1.256793 -1.327410 1.864715 40 1 0 -1.060720 -0.717873 0.228769 41 6 0 -2.663770 -2.117084 0.425297 42 1 0 -2.656298 -2.431643 -0.622452 43 1 0 -2.925816 -2.996089 1.023441 44 6 0 -3.663473 -1.001677 0.634852 45 6 0 -3.912479 -0.159281 -0.379989 46 1 0 -3.428026 -0.350080 -1.336499 47 6 0 -4.247252 -0.900165 2.013066 48 1 0 -4.936440 -1.730901 2.194667 49 1 0 -3.465348 -0.974338 2.775056 50 1 0 -4.788255 0.028045 2.188383 51 6 0 -4.748319 1.067456 -0.345329 52 1 0 -5.389900 1.149881 -1.222148 53 1 0 -5.357879 1.158465 0.550473 54 17 0 -3.687810 2.547623 -0.391908 55 7 0 3.232720 5.225076 -0.240376 56 1 0 4.013571 5.505206 0.345984 57 1 0 3.426371 5.595722 -1.164013 58 1 0 2.416314 5.722348 0.106710 59 1 0 2.793623 2.851334 0.760550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2483873 0.1648715 0.1184356 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2103.5364136799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000037 0.000058 0.000326 Rot= 1.000000 -0.000061 0.000012 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) = -1298.97431463 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 0.14168188D+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 0.000069053 -0.000691641 0.000125025 2 6 0.000259552 0.001234012 -0.000883482 3 6 0.000080158 -0.001080669 0.000823428 4 6 -0.000186963 0.000653061 -0.000577101 5 6 -0.000199139 0.000117505 -0.000375787 6 6 -0.000400770 -0.000436598 0.000222449 7 1 0.000067705 0.000025919 -0.000124690 8 1 -0.000114583 0.000034043 0.000079197 9 1 0.000086260 -0.000509152 0.000566683 10 1 -0.000081039 0.000068705 -0.000012186 11 1 0.000031858 -0.000028131 -0.000025881 12 1 0.000114104 -0.000041888 0.000049075 13 6 0.000636805 -0.000754274 -0.000022158 14 1 0.000055486 0.000508297 -0.000124182 15 1 -0.000006657 0.000088910 0.000317630 16 1 -0.000720439 0.000271349 -0.000124707 17 6 -0.001002910 -0.001009854 -0.000068780 18 1 0.000060460 -0.000029196 0.000049620 19 1 0.000710987 0.001090478 -0.000112477 20 1 0.000118563 -0.000002695 0.000119353 21 6 0.000258028 0.000767994 0.000082458 22 1 -0.000121263 -0.000151440 0.000147817 23 1 0.000114940 -0.000035640 -0.000087177 24 1 -0.000445392 -0.000436807 -0.000233434 25 6 -0.002058562 0.001497989 -0.000391092 26 1 0.000433520 -0.000562260 0.000686866 27 1 0.001695335 -0.000572808 -0.000422410 28 6 -0.000701663 -0.000193806 0.000113255 29 1 0.000199943 -0.000019087 -0.000052271 30 1 -0.000006279 -0.000019508 0.000001096 31 6 0.000331034 0.000454712 -0.001479537 32 1 0.000098553 -0.000089124 0.000062247 33 6 -0.000215355 0.000026453 0.001217868 34 6 -0.001304360 -0.000244861 -0.000481950 35 1 0.000556113 0.000172196 -0.000381459 36 1 0.000191484 -0.000356601 0.000664251 37 1 0.000431199 0.000507928 0.000288099 38 6 0.000222924 -0.000001254 0.000122533 39 1 -0.000040687 -0.000001525 -0.000037591 40 1 -0.000002310 -0.000067841 -0.000009528 41 6 0.000217031 0.000082394 0.000065717 42 1 -0.000011972 -0.000023454 0.000014880 43 1 -0.000022868 -0.000031213 0.000033532 44 6 0.000145591 -0.000026500 -0.000026190 45 6 0.000097788 -0.000133466 0.000063715 46 1 0.000008095 0.000004650 -0.000015865 47 6 0.000520463 0.000035222 -0.000365599 48 1 -0.000425832 -0.000588537 -0.000040447 49 1 0.000417625 0.000011482 0.000440056 50 1 -0.000453547 0.000574930 0.000012559 51 6 0.000027658 -0.000154273 0.000041763 52 1 -0.000051259 0.000016076 -0.000015687 53 1 0.000010523 0.000017853 0.000054874 54 17 -0.000389695 -0.000192601 0.000005521 55 7 -0.000117222 0.000780720 0.001906535 56 1 -0.001002015 -0.000249601 -0.000385909 57 1 -0.000226059 0.000323566 -0.000656120 58 1 0.001758091 -0.000914509 -0.000887342 59 1 0.000281909 0.000284370 0.000042936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058562 RMS 0.000510530 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 = 0.17375 NET REACTION COORDINATE UP TO THIS POINT = 23.86572 # 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 2.452390 1.220473 -0.588458 2 6 0 1.630260 -0.171730 -0.537899 3 6 0 2.074072 -0.889448 0.669314 4 6 0 1.711456 -0.265292 1.953396 5 6 0 2.519655 1.079241 1.976358 6 6 0 2.206529 1.925179 0.755491 7 1 0 0.615878 0.189401 -0.343736 8 1 0 0.649281 -0.009927 1.992729 9 1 0 1.976888 -0.884291 2.814487 10 1 0 2.237488 1.596282 2.897595 11 1 0 3.589416 0.863322 2.054382 12 1 0 1.156301 2.240216 0.798453 13 6 0 1.846932 2.081890 -1.701881 14 1 0 2.244805 3.095364 -1.591970 15 1 0 2.112411 1.723993 -2.698082 16 1 0 0.755196 2.139372 -1.628417 17 6 0 3.941501 1.023537 -0.869713 18 1 0 4.107007 0.467441 -1.796164 19 1 0 4.410381 2.005209 -0.991191 20 1 0 4.475895 0.510065 -0.067215 21 6 0 3.209924 -1.837359 0.692544 22 1 0 2.977002 -2.694669 1.330783 23 1 0 3.536685 -2.183790 -0.285534 24 1 0 4.053168 -1.333660 1.184926 25 6 0 1.603856 -0.992991 -1.820093 26 1 0 1.447799 -0.337029 -2.677176 27 1 0 2.556493 -1.505315 -1.997061 28 6 0 0.440035 -2.008657 -1.761223 29 1 0 -0.504536 -1.459040 -1.785704 30 1 0 0.469997 -2.626301 -2.664223 31 6 0 -0.174338 -2.646454 0.594657 32 1 0 -0.030820 -3.354562 1.412062 33 6 0 0.521609 -2.889298 -0.546329 34 6 0 1.368590 -4.120728 -0.678602 35 1 0 2.314683 -3.926335 -1.193971 36 1 0 1.579343 -4.592437 0.284165 37 1 0 0.834949 -4.854414 -1.292912 38 6 0 -1.244564 -1.622610 0.809482 39 1 0 -1.254480 -1.324504 1.863486 40 1 0 -1.060759 -0.716991 0.226338 41 6 0 -2.661939 -2.116988 0.427216 42 1 0 -2.656045 -2.434190 -0.619792 43 1 0 -2.922695 -2.994852 1.027960 44 6 0 -3.661264 -1.001658 0.635891 45 6 0 -3.911368 -0.160340 -0.379542 46 1 0 -3.427483 -0.351124 -1.336279 47 6 0 -4.247073 -0.900000 2.013526 48 1 0 -4.944034 -1.726748 2.187896 49 1 0 -3.469116 -0.982924 2.779169 50 1 0 -4.783373 0.031707 2.190285 51 6 0 -4.748468 1.065418 -0.344161 52 1 0 -5.392193 1.147106 -1.219452 53 1 0 -5.356158 1.155614 0.552932 54 17 0 -3.689640 2.546604 -0.392425 55 7 0 3.238378 5.224832 -0.242067 56 1 0 4.002686 5.492582 0.365690 57 1 0 3.433926 5.644432 -1.149123 58 1 0 2.411564 5.687546 0.114713 59 1 0 2.798946 2.848718 0.760849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2484975 0.1648690 0.1184550 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2103.7874349539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000016 0.000026 0.000235 Rot= 1.000000 -0.000051 0.000020 -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) = -1298.97429756 A.U. after 11 cycles NFock= 11 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 0.13982254D+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 -0.000033355 0.000802218 -0.000183289 2 6 0.000599167 -0.001798366 0.000885686 3 6 -0.000831532 0.001173827 -0.001243052 4 6 -0.000845713 -0.000750591 0.000679676 5 6 -0.000234427 -0.000021874 0.000265055 6 6 0.000608908 0.000573074 0.000139558 7 1 -0.000675712 0.000330899 0.000131084 8 1 0.000607014 -0.000232278 -0.000017704 9 1 -0.000158141 0.000722419 -0.000842993 10 1 0.000087511 0.000062118 -0.000160245 11 1 0.000125203 -0.000057258 -0.000002312 12 1 0.000049972 0.000051205 -0.000023853 13 6 -0.000976457 0.000396229 0.000342472 14 1 0.000056710 -0.000053559 -0.000051619 15 1 0.000109966 -0.000143568 -0.000386104 16 1 0.001157739 -0.000127135 0.000029359 17 6 0.000955363 0.000564973 0.000130660 18 1 -0.000118046 -0.000050492 0.000029211 19 1 -0.000693660 -0.000793946 0.000133101 20 1 0.000009419 0.000084188 -0.000165798 21 6 0.000298222 -0.001561758 -0.000463383 22 1 0.000198531 0.000353908 -0.000310737 23 1 -0.000347653 0.000597370 0.001048199 24 1 -0.000071169 -0.000010443 -0.000016887 25 6 0.001330775 -0.000745072 -0.000140302 26 1 -0.000245386 0.000195462 -0.000336600 27 1 -0.001407048 0.000559194 0.000383162 28 6 0.000087534 0.000451609 -0.000212210 29 1 0.000259052 -0.000094934 0.000000398 30 1 0.000012528 -0.000080162 -0.000035006 31 6 0.000177384 -0.000088806 0.002248800 32 1 -0.000186959 0.000227774 -0.000295751 33 6 0.000503542 0.000206694 -0.001668877 34 6 0.000981392 0.000162491 0.000546623 35 1 -0.000445383 -0.000079901 0.000278144 36 1 -0.000194737 0.000180826 -0.000550345 37 1 -0.000213486 -0.000270460 -0.000157319 38 6 -0.000059571 0.000338744 -0.000228760 39 1 0.000038001 -0.000024592 0.000020533 40 1 -0.000025116 0.000024541 0.000003145 41 6 0.000042517 -0.000148222 0.000102655 42 1 0.000012824 0.000018101 0.000032070 43 1 -0.000021599 0.000061144 -0.000046662 44 6 -0.000059695 0.000149815 0.000126988 45 6 0.000092096 -0.000125071 0.000099321 46 1 0.000024817 -0.000012811 -0.000040874 47 6 -0.000073660 0.000046488 -0.000244905 48 1 -0.000107827 -0.000268087 0.000094546 49 1 0.000281596 0.000000016 0.000128262 50 1 -0.000088547 0.000098977 -0.000062837 51 6 0.000033322 -0.000104034 0.000092646 52 1 -0.000016358 0.000006016 -0.000057954 53 1 -0.000034847 0.000048755 0.000048642 54 17 -0.000389121 -0.000167170 -0.000025184 55 7 0.001069995 0.000044254 -0.004318627 56 1 0.001528848 0.000516480 0.000972736 57 1 -0.000567151 -0.001522767 0.002829361 58 1 -0.001687014 0.000909835 0.000531755 59 1 -0.000530583 -0.000626286 -0.000063659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004318627 RMS 0.000666214 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 = 0.16985 NET REACTION COORDINATE UP TO THIS POINT = 24.03557 # 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 2.454097 1.222409 -0.589493 2 6 0 1.628909 -0.174403 -0.539265 3 6 0 2.069147 -0.889820 0.666363 4 6 0 1.707319 -0.264592 1.950956 5 6 0 2.517630 1.078527 1.975813 6 6 0 2.207325 1.925109 0.754978 7 1 0 0.613339 0.194618 -0.348142 8 1 0 0.647312 -0.010351 1.992253 9 1 0 1.974557 -0.881290 2.809006 10 1 0 2.236871 1.597672 2.896029 11 1 0 3.587211 0.859918 2.053604 12 1 0 1.157191 2.241164 0.796495 13 6 0 1.850437 2.083088 -1.703801 14 1 0 2.255478 3.094943 -1.600402 15 1 0 2.112577 1.718949 -2.698467 16 1 0 0.761802 2.147147 -1.625940 17 6 0 3.943727 1.022499 -0.869359 18 1 0 4.107477 0.464085 -1.794585 19 1 0 4.408275 2.002266 -0.992974 20 1 0 4.477687 0.510209 -0.066930 21 6 0 3.205414 -1.842830 0.693849 22 1 0 2.973971 -2.697716 1.333177 23 1 0 3.533303 -2.185442 -0.280891 24 1 0 4.047137 -1.336808 1.184602 25 6 0 1.603873 -0.993097 -1.822531 26 1 0 1.446088 -0.337139 -2.680942 27 1 0 2.551662 -1.506458 -1.995367 28 6 0 0.439721 -2.008333 -1.763913 29 1 0 -0.504776 -1.459307 -1.789388 30 1 0 0.470521 -2.628249 -2.665657 31 6 0 -0.168213 -2.641019 0.599204 32 1 0 -0.024901 -3.347466 1.415795 33 6 0 0.522251 -2.887134 -0.548058 34 6 0 1.370279 -4.118667 -0.677019 35 1 0 2.313950 -3.925026 -1.194458 36 1 0 1.582019 -4.587261 0.285482 37 1 0 0.834720 -4.856468 -1.286733 38 6 0 -1.242271 -1.618758 0.809137 39 1 0 -1.251437 -1.315491 1.861700 40 1 0 -1.061465 -0.715364 0.221305 41 6 0 -2.659684 -2.117245 0.430423 42 1 0 -2.655391 -2.438253 -0.615417 43 1 0 -2.918691 -2.992911 1.035089 44 6 0 -3.660059 -1.001997 0.637316 45 6 0 -3.909712 -0.161028 -0.378275 46 1 0 -3.424633 -0.350869 -1.334839 47 6 0 -4.249457 -0.901609 2.013595 48 1 0 -4.955779 -1.723286 2.180344 49 1 0 -3.474547 -0.996823 2.782044 50 1 0 -4.777712 0.034727 2.192846 51 6 0 -4.748595 1.063632 -0.342191 52 1 0 -5.394678 1.143929 -1.215991 53 1 0 -5.354225 1.153455 0.556356 54 17 0 -3.691939 2.546127 -0.393132 55 7 0 3.240032 5.224735 -0.241196 56 1 0 4.004450 5.474652 0.380792 57 1 0 3.445268 5.660636 -1.133365 58 1 0 2.409454 5.679293 0.123585 59 1 0 2.797489 2.847160 0.760054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2485741 0.1648499 0.1184698 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2103.9387107549 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000039 -0.000057 0.000204 Rot= 1.000000 -0.000022 0.000011 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) = -1298.97431349 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 0.14093796D+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 0.000016628 -0.000688991 0.000229738 2 6 -0.000973608 0.001383972 -0.000282974 3 6 0.000151799 -0.001042444 0.000343820 4 6 0.000498107 0.000330978 -0.000738893 5 6 0.000016154 -0.000106646 -0.000171596 6 6 -0.000556110 -0.000353777 -0.000241188 7 1 0.001127195 -0.000677614 -0.000039096 8 1 -0.000779737 0.000227508 -0.000049973 9 1 0.000159940 -0.000658239 0.000820714 10 1 0.000011491 -0.000058066 0.000036460 11 1 -0.000072508 0.000027479 0.000057526 12 1 0.000055503 -0.000057540 0.000003835 13 6 0.000779283 0.000378757 0.000429399 14 1 -0.000082022 -0.000293220 0.000125399 15 1 -0.000096021 -0.000108945 -0.000539656 16 1 -0.000370089 -0.000049647 -0.000096421 17 6 -0.000893476 -0.000827262 -0.000056347 18 1 -0.000008697 0.000008949 -0.000083172 19 1 0.000627855 0.000977149 -0.000125520 20 1 0.000178907 -0.000067752 0.000303218 21 6 -0.001301837 0.001706525 0.000757615 22 1 -0.000251222 -0.000291532 0.000024010 23 1 0.000330594 -0.000627238 -0.001269435 24 1 0.000374300 0.000243221 0.000293480 25 6 -0.001307610 0.000588455 -0.000049494 26 1 0.000215571 -0.000284356 0.000411169 27 1 0.001106353 -0.000482595 -0.000378250 28 6 -0.000130820 -0.000138124 -0.000061091 29 1 0.000081139 -0.000019484 -0.000003322 30 1 0.000008054 0.000102668 0.000062830 31 6 0.000094290 0.000742558 -0.001880366 32 1 0.000209731 -0.000351189 0.000495135 33 6 -0.000227979 0.000059268 0.001332054 34 6 -0.000482632 0.000024772 -0.000399719 35 1 0.000217277 -0.000111849 -0.000149169 36 1 0.000057651 -0.000013938 0.000307092 37 1 0.000175425 0.000308237 0.000015065 38 6 0.000222311 0.000146084 -0.000045371 39 1 -0.000127220 0.000026799 0.000024633 40 1 0.000067003 -0.000108901 0.000102280 41 6 0.000156409 -0.000001051 0.000263067 42 1 0.000074765 0.000026909 0.000027107 43 1 0.000000025 0.000040758 -0.000080146 44 6 0.000067605 -0.000161722 0.000241009 45 6 0.000085069 0.000019637 -0.000058955 46 1 -0.000048979 0.000031639 0.000085315 47 6 -0.000178451 -0.000262218 0.000116887 48 1 0.000293589 0.000215996 0.000095556 49 1 -0.000141493 0.000085868 -0.000246131 50 1 0.000064869 -0.000185557 -0.000012789 51 6 0.000045451 -0.000119758 0.000031093 52 1 0.000041466 0.000008542 -0.000031111 53 1 -0.000053119 0.000029578 -0.000000286 54 17 -0.000380865 -0.000147530 -0.000057868 55 7 0.001903827 -0.000306188 0.002138885 56 1 -0.001429930 -0.000290408 -0.001143041 57 1 -0.000336686 0.000232897 -0.000439297 58 1 0.000210009 0.000315146 -0.000536453 59 1 0.000505467 0.000603431 0.000092738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138885 RMS 0.000515407 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 = 0.16098 NET REACTION COORDINATE UP TO THIS POINT = 24.19655 # 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 2.453921 1.219960 -0.590208 2 6 0 1.627791 -0.170988 -0.541345 3 6 0 2.065057 -0.890976 0.665716 4 6 0 1.702707 -0.264747 1.949410 5 6 0 2.515772 1.076389 1.974484 6 6 0 2.207804 1.925056 0.753472 7 1 0 0.614512 0.191464 -0.349402 8 1 0 0.641103 -0.005240 1.986214 9 1 0 1.963681 -0.884643 2.811008 10 1 0 2.235674 1.595436 2.895024 11 1 0 3.584673 0.855552 2.053365 12 1 0 1.158704 2.243847 0.794599 13 6 0 1.854033 2.083355 -1.705362 14 1 0 2.266946 3.092493 -1.606084 15 1 0 2.109656 1.714680 -2.700532 16 1 0 0.765357 2.155975 -1.624962 17 6 0 3.943198 1.019802 -0.869315 18 1 0 4.107246 0.461118 -1.794548 19 1 0 4.413631 2.000645 -0.992358 20 1 0 4.476556 0.507378 -0.066014 21 6 0 3.200816 -1.838484 0.692786 22 1 0 2.970860 -2.691284 1.335477 23 1 0 3.524167 -2.192585 -0.284639 24 1 0 4.045783 -1.330289 1.177384 25 6 0 1.602654 -0.992589 -1.823416 26 1 0 1.445680 -0.337887 -2.681324 27 1 0 2.554382 -1.505118 -1.999563 28 6 0 0.440002 -2.008877 -1.764576 29 1 0 -0.504495 -1.460337 -1.792163 30 1 0 0.472157 -2.629917 -2.665344 31 6 0 -0.165503 -2.634888 0.598397 32 1 0 -0.016143 -3.336743 1.421061 33 6 0 0.524498 -2.884387 -0.546177 34 6 0 1.370426 -4.116703 -0.675791 35 1 0 2.312021 -3.927232 -1.201626 36 1 0 1.588029 -4.580311 0.289070 37 1 0 0.830049 -4.855043 -1.279838 38 6 0 -1.239961 -1.613888 0.807722 39 1 0 -1.248030 -1.305244 1.858828 40 1 0 -1.061874 -0.712720 0.215597 41 6 0 -2.656881 -2.117246 0.433654 42 1 0 -2.653424 -2.442593 -0.610876 43 1 0 -2.911944 -2.991446 1.042537 44 6 0 -3.659557 -1.003617 0.638830 45 6 0 -3.908325 -0.162504 -0.376761 46 1 0 -3.420773 -0.351024 -1.332434 47 6 0 -4.250762 -0.904500 2.014342 48 1 0 -4.963385 -1.720341 2.177894 49 1 0 -3.478139 -1.009729 2.782555 50 1 0 -4.770847 0.034556 2.196945 51 6 0 -4.749003 1.060994 -0.341261 52 1 0 -5.395793 1.139346 -1.214817 53 1 0 -5.354488 1.150443 0.557549 54 17 0 -3.694340 2.544854 -0.393825 55 7 0 3.245984 5.222081 -0.236120 56 1 0 4.005228 5.471611 0.387555 57 1 0 3.462805 5.649029 -1.128855 58 1 0 2.420250 5.696841 0.112467 59 1 0 2.803453 2.846672 0.761088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2488505 0.1648297 0.1185179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2104.5465447161 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000229 0.000035 -0.000044 Rot= 1.000000 0.000025 -0.000006 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) = -1298.97433778 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 0.13886105D+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 -0.000032639 0.000800965 -0.000205317 2 6 0.001116140 -0.001279641 0.000010955 3 6 -0.000756320 0.000903665 -0.000446716 4 6 -0.001174341 -0.000319180 0.000657521 5 6 -0.000110940 0.000077178 -0.000015606 6 6 0.000779200 0.000372847 0.000259521 7 1 -0.001252998 0.000701166 0.000086870 8 1 0.000853588 -0.000263311 0.000060421 9 1 -0.000155035 0.000632032 -0.000770881 10 1 -0.000001966 -0.000016659 -0.000010713 11 1 0.000028646 0.000046061 -0.000009846 12 1 0.000020461 0.000039169 0.000020026 13 6 0.000288512 0.000340333 0.000213034 14 1 -0.000189160 -0.000391025 0.000199249 15 1 -0.000052331 -0.000031680 -0.000263753 16 1 0.000090985 -0.000098896 -0.000074270 17 6 0.000717894 0.000545086 -0.000096037 18 1 0.000030458 0.000048427 0.000041654 19 1 -0.000711912 -0.000896858 0.000082311 20 1 0.000065631 -0.000073111 0.000042236 21 6 0.000898612 -0.001516377 -0.001733395 22 1 0.000062305 -0.000248324 0.000409529 23 1 -0.000366354 0.000927175 0.001533294 24 1 -0.000051526 -0.000073231 -0.000011568 25 6 0.001026811 -0.000357379 -0.000254169 26 1 -0.000135604 0.000214154 -0.000289454 27 1 -0.000873587 0.000454468 0.000306626 28 6 0.000103007 -0.000002764 -0.000012434 29 1 -0.000090171 -0.000041344 0.000089701 30 1 0.000024240 0.000019286 0.000065497 31 6 0.000271756 -0.000081232 0.001745013 32 1 -0.000261219 0.000460822 -0.000740114 33 6 0.000215060 0.000139059 -0.001134145 34 6 0.000723609 0.000065276 0.000171009 35 1 -0.000595180 -0.000108129 0.000416499 36 1 -0.000071062 0.000006472 -0.000486810 37 1 0.000007721 0.000003744 0.000105391 38 6 -0.000076321 0.000451952 -0.000291125 39 1 -0.000065881 -0.000157280 -0.000030221 40 1 -0.000033297 -0.000116500 0.000086883 41 6 0.000132129 -0.000127133 0.000327618 42 1 0.000022718 0.000065888 0.000031973 43 1 -0.000027721 0.000170528 -0.000197214 44 6 0.000127085 -0.000275462 0.000248008 45 6 0.000113651 0.000037287 -0.000077002 46 1 -0.000109916 0.000049735 0.000117875 47 6 0.000099094 -0.000414528 -0.000222391 48 1 -0.000041709 -0.000191537 0.000015157 49 1 0.000277275 0.000111467 0.000157538 50 1 -0.000285330 0.000440937 0.000071706 51 6 0.000007399 -0.000139091 0.000019545 52 1 0.000081738 0.000046360 -0.000004158 53 1 -0.000006171 0.000024126 -0.000046397 54 17 -0.000430540 -0.000194275 -0.000061687 55 7 -0.000139355 -0.000380375 0.000803628 56 1 0.000655417 0.000177535 0.000599548 57 1 0.000333824 0.000171717 -0.001582576 58 1 -0.000444248 -0.000005147 0.000193352 59 1 -0.000632130 -0.000744446 -0.000121189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745013 RMS 0.000478549 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 = 0.16878 NET REACTION COORDINATE UP TO THIS POINT = 24.36534 # 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 2.455065 1.221144 -0.590009 2 6 0 1.627033 -0.172321 -0.542312 3 6 0 2.060764 -0.890939 0.664622 4 6 0 1.697267 -0.264443 1.948370 5 6 0 2.513962 1.075440 1.975051 6 6 0 2.208736 1.924422 0.754385 7 1 0 0.610694 0.198098 -0.354544 8 1 0 0.637714 -0.004635 1.984967 9 1 0 1.957400 -0.882904 2.808302 10 1 0 2.233751 1.593894 2.895718 11 1 0 3.582407 0.852861 2.054555 12 1 0 1.159329 2.243653 0.794711 13 6 0 1.855873 2.084187 -1.704616 14 1 0 2.267678 3.092074 -1.602395 15 1 0 2.110360 1.717590 -2.701339 16 1 0 0.766854 2.156867 -1.624580 17 6 0 3.945014 1.018180 -0.867485 18 1 0 4.109670 0.456660 -1.790798 19 1 0 4.410860 1.996399 -0.993512 20 1 0 4.476455 0.507012 -0.061406 21 6 0 3.198799 -1.841583 0.692700 22 1 0 2.973237 -2.692302 1.345129 23 1 0 3.519833 -2.188447 -0.281065 24 1 0 4.043334 -1.325594 1.173308 25 6 0 1.603051 -0.990949 -1.825517 26 1 0 1.444223 -0.335415 -2.683367 27 1 0 2.552644 -1.502534 -2.000251 28 6 0 0.440278 -2.008084 -1.765891 29 1 0 -0.505611 -1.460765 -1.792741 30 1 0 0.472876 -2.629426 -2.666269 31 6 0 -0.162193 -2.630889 0.600022 32 1 0 -0.013447 -3.331511 1.420815 33 6 0 0.524717 -2.882833 -0.547994 34 6 0 1.370566 -4.115449 -0.675655 35 1 0 2.310984 -3.926644 -1.199323 36 1 0 1.587724 -4.579430 0.287902 37 1 0 0.830174 -4.854215 -1.278837 38 6 0 -1.239101 -1.611255 0.807040 39 1 0 -1.247467 -1.301600 1.857689 40 1 0 -1.062826 -0.710578 0.213722 41 6 0 -2.655263 -2.117412 0.434334 42 1 0 -2.651923 -2.442860 -0.610038 43 1 0 -2.908507 -2.991652 1.043412 44 6 0 -3.658920 -1.004990 0.639908 45 6 0 -3.907551 -0.163516 -0.375488 46 1 0 -3.419279 -0.351673 -1.330651 47 6 0 -4.250669 -0.907014 2.015358 48 1 0 -4.965907 -1.721696 2.176664 49 1 0 -3.478216 -1.016198 2.784083 50 1 0 -4.768434 0.033731 2.200164 51 6 0 -4.749413 1.059229 -0.341420 52 1 0 -5.394149 1.136314 -1.216655 53 1 0 -5.357194 1.148258 0.555854 54 17 0 -3.696181 2.544279 -0.393245 55 7 0 3.250715 5.223226 -0.234764 56 1 0 4.014069 5.495679 0.373685 57 1 0 3.470333 5.598552 -1.150689 58 1 0 2.429946 5.721447 0.089050 59 1 0 2.799811 2.845210 0.761057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2489215 0.1647945 0.1185217 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2104.6638342552 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000041 0.000038 -0.000256 Rot= 1.000000 0.000086 -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) = -1298.97436694 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 0.14032798D+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 0.000086956 -0.000846080 0.000118747 2 6 -0.001409664 0.001597203 -0.000242683 3 6 0.000054765 -0.001021109 0.000387187 4 6 0.000295305 0.000377490 -0.000598401 5 6 -0.000278363 -0.000269585 -0.000088697 6 6 -0.001018534 -0.000640557 -0.000189202 7 1 0.001484785 -0.000736317 -0.000073437 8 1 -0.000256285 0.000166958 0.000022527 9 1 0.000147096 -0.000338897 0.000391647 10 1 0.000006690 0.000126409 0.000009105 11 1 0.000024014 -0.000065853 0.000073439 12 1 0.000127182 -0.000145016 -0.000019451 13 6 -0.000301866 -0.000163147 -0.000129848 14 1 0.000069577 0.000367539 0.000052044 15 1 0.000089803 0.000025351 0.000096089 16 1 0.000291141 -0.000094167 -0.000011870 17 6 -0.000915438 -0.001452975 0.000344142 18 1 -0.000021549 0.000013120 -0.000014209 19 1 0.000860040 0.001244861 -0.000044862 20 1 -0.000007743 0.000322963 -0.000270644 21 6 -0.001227595 0.001317904 0.003781742 22 1 0.000433855 0.001254579 -0.001504679 23 1 0.000792358 -0.001313842 -0.001987216 24 1 -0.000643339 -0.000614846 -0.000331817 25 6 -0.000723496 0.000133725 0.000051425 26 1 0.000053927 -0.000094324 0.000128675 27 1 0.000511809 -0.000282249 -0.000157215 28 6 -0.000324494 0.000201981 -0.000285228 29 1 0.000335318 -0.000085855 -0.000028177 30 1 -0.000019390 -0.000016472 -0.000033752 31 6 0.000151787 0.000725760 -0.001196945 32 1 0.000072333 -0.000408703 0.000392260 33 6 -0.000061580 0.000097374 0.000932950 34 6 -0.000459451 0.000083420 0.000157243 35 1 0.000568031 0.000092094 -0.000386079 36 1 -0.000040179 -0.000093916 0.000261640 37 1 -0.000028736 -0.000027707 -0.000102323 38 6 0.000226136 0.000245228 -0.000101218 39 1 -0.000114547 -0.000043977 0.000057043 40 1 0.000024367 -0.000118558 0.000098983 41 6 0.000271773 -0.000062896 0.000249218 42 1 0.000000266 0.000022218 -0.000046441 43 1 -0.000069043 0.000041200 -0.000087861 44 6 0.000014935 -0.000092792 0.000250098 45 6 0.000051796 0.000017938 0.000056270 46 1 -0.000040247 0.000028420 -0.000000074 47 6 -0.000014529 -0.000313893 0.000106548 48 1 0.000165823 0.000066179 0.000006006 49 1 -0.000025786 0.000144785 -0.000124798 50 1 -0.000077380 0.000035605 -0.000052602 51 6 0.000030002 -0.000174620 -0.000090633 52 1 0.000050383 0.000062889 0.000046863 53 1 0.000030060 0.000044744 0.000009162 54 17 -0.000462249 -0.000241833 -0.000013547 55 7 0.000605956 -0.000888336 -0.000553794 56 1 0.000620172 0.000305382 0.000720059 57 1 0.000135663 0.000077767 -0.000675106 58 1 -0.000934309 0.000447513 0.000489741 59 1 0.000791687 0.000959921 0.000151957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781742 RMS 0.000575857 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 = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 24.53880 # 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 2.454886 1.219737 -0.589077 2 6 0 1.626617 -0.169881 -0.542868 3 6 0 2.060255 -0.891894 0.665317 4 6 0 1.697659 -0.264571 1.948493 5 6 0 2.512922 1.074525 1.975235 6 6 0 2.207487 1.923933 0.754915 7 1 0 0.612809 0.195080 -0.352968 8 1 0 0.638453 -0.003502 1.986562 9 1 0 1.958040 -0.883879 2.808109 10 1 0 2.232794 1.594361 2.895533 11 1 0 3.581907 0.850669 2.055871 12 1 0 1.158784 2.241435 0.795741 13 6 0 1.855573 2.084952 -1.703480 14 1 0 2.261081 3.095117 -1.591114 15 1 0 2.117141 1.725544 -2.701286 16 1 0 0.767184 2.148090 -1.626179 17 6 0 3.943794 1.017398 -0.866681 18 1 0 4.108134 0.457739 -1.791120 19 1 0 4.416905 1.998395 -0.989511 20 1 0 4.477777 0.508672 -0.064575 21 6 0 3.197171 -1.839203 0.694791 22 1 0 2.969420 -2.691824 1.326896 23 1 0 3.524981 -2.196791 -0.283456 24 1 0 4.039589 -1.334577 1.179274 25 6 0 1.602757 -0.990215 -1.825809 26 1 0 1.442473 -0.333988 -2.683521 27 1 0 2.552679 -1.501592 -2.001556 28 6 0 0.440576 -2.007360 -1.766704 29 1 0 -0.504392 -1.459605 -1.793527 30 1 0 0.472758 -2.629192 -2.667011 31 6 0 -0.162110 -2.629904 0.598591 32 1 0 -0.013092 -3.331561 1.419596 33 6 0 0.526032 -2.881626 -0.547324 34 6 0 1.370532 -4.115043 -0.675979 35 1 0 2.312191 -3.927141 -1.203831 36 1 0 1.587682 -4.579199 0.288046 37 1 0 0.827745 -4.853177 -1.279528 38 6 0 -1.238721 -1.610855 0.807539 39 1 0 -1.249098 -1.305058 1.859331 40 1 0 -1.062369 -0.708464 0.217187 41 6 0 -2.654272 -2.117067 0.433266 42 1 0 -2.650540 -2.439026 -0.612234 43 1 0 -2.908507 -2.993134 1.038813 44 6 0 -3.658608 -1.005488 0.640249 45 6 0 -3.907343 -0.163767 -0.374957 46 1 0 -3.419318 -0.351639 -1.330282 47 6 0 -4.250446 -0.907968 2.015616 48 1 0 -4.959784 -1.726371 2.179193 49 1 0 -3.477174 -1.009152 2.783852 50 1 0 -4.774151 0.029621 2.197809 51 6 0 -4.749483 1.058676 -0.341737 52 1 0 -5.392660 1.136205 -1.217898 53 1 0 -5.358606 1.148103 0.554495 54 17 0 -3.696959 2.543874 -0.392821 55 7 0 3.252737 5.222665 -0.234301 56 1 0 4.026351 5.518570 0.354285 57 1 0 3.470691 5.540044 -1.175401 58 1 0 2.439253 5.749075 0.072278 59 1 0 2.803785 2.847083 0.765742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2489957 0.1647904 0.1185373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2104.8202479532 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000168 -0.000094 -0.000354 Rot= 1.000000 0.000049 -0.000023 0.000017 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) = -1298.97428773 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 0.14097496D+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 -0.000143784 0.000370914 -0.000099706 2 6 0.000825881 -0.001109390 0.000339728 3 6 -0.000782504 0.000829040 -0.000924904 4 6 -0.000307817 -0.000233521 -0.000039762 5 6 0.000591698 -0.000048181 0.000148759 6 6 0.001818799 0.001107436 0.000177716 7 1 -0.000679702 0.000371012 0.000045136 8 1 -0.000351877 -0.000020801 -0.000078073 9 1 0.000080274 -0.000180029 0.000340339 10 1 0.000031602 -0.000129687 -0.000083313 11 1 -0.000450235 0.000271046 -0.000084837 12 1 -0.000402521 0.000361513 -0.000068539 13 6 0.000885027 -0.000113265 0.000324443 14 1 -0.000282773 -0.000142453 -0.000272182 15 1 0.000050637 0.000071811 0.000294235 16 1 -0.000595869 0.000243392 -0.000152427 17 6 0.000792812 0.002185703 -0.001209575 18 1 0.000060976 0.000063176 -0.000052821 19 1 -0.001192253 -0.001513402 -0.000053438 20 1 0.000480491 -0.001029742 0.001263127 21 6 0.001095960 -0.000477543 -0.007364268 22 1 -0.001243869 -0.003419907 0.003583880 23 1 -0.001143800 0.002258353 0.002964656 24 1 0.001572132 0.001121089 0.001031108 25 6 -0.000573366 0.000666483 -0.000354169 26 1 0.000214680 -0.000288810 0.000284717 27 1 0.000342248 -0.000063404 -0.000018681 28 6 0.000079282 -0.000140045 0.000173964 29 1 -0.000079460 -0.000022913 0.000034718 30 1 0.000025431 0.000063784 0.000117927 31 6 0.000112822 0.000335200 0.000603532 32 1 -0.000058456 -0.000038287 0.000050053 33 6 0.000124062 0.000234029 -0.000894105 34 6 0.000682795 0.000006674 -0.000800874 35 1 -0.001000694 -0.000230334 0.000691454 36 1 0.000050336 -0.000039855 -0.000118567 37 1 0.000268147 0.000322116 0.000317305 38 6 -0.000000282 0.000078327 0.000084426 39 1 0.000082119 0.000020220 0.000001044 40 1 -0.000019463 -0.000042407 0.000026461 41 6 0.000095156 0.000136931 -0.000143124 42 1 0.000019088 -0.000024455 -0.000017690 43 1 0.000030245 -0.000060452 0.000098485 44 6 -0.000006627 0.000011345 0.000113829 45 6 -0.000016179 -0.000015410 0.000022854 46 1 0.000016388 -0.000001666 0.000012657 47 6 0.000162661 -0.000092806 -0.000238622 48 1 -0.000109453 -0.000276437 0.000093783 49 1 0.000208013 0.000051784 0.000146310 50 1 -0.000187364 0.000214964 -0.000028751 51 6 -0.000000711 -0.000082521 -0.000075434 52 1 -0.000052354 -0.000035131 -0.000007851 53 1 0.000008688 0.000001760 0.000070218 54 17 -0.000335073 -0.000138812 0.000024001 55 7 0.000961513 0.001056411 -0.000255499 56 1 -0.000982847 -0.000313001 -0.000867570 57 1 -0.000705941 -0.000036355 0.002051394 58 1 0.001214820 -0.000731306 -0.000974317 59 1 -0.001279510 -0.001362190 -0.000253161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364268 RMS 0.000917861 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 = 0.17252 NET REACTION COORDINATE UP TO THIS POINT = 24.71132 # 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 2.454798 1.219903 -0.588458 2 6 0 1.626368 -0.170333 -0.542270 3 6 0 2.059404 -0.892057 0.664389 4 6 0 1.696410 -0.265980 1.948488 5 6 0 2.512842 1.073798 1.976506 6 6 0 2.208852 1.924145 0.755865 7 1 0 0.612887 0.194410 -0.351128 8 1 0 0.636095 -0.002271 1.984244 9 1 0 1.954362 -0.887167 2.809828 10 1 0 2.231265 1.592429 2.896791 11 1 0 3.580043 0.853167 2.056884 12 1 0 1.157845 2.244727 0.794071 13 6 0 1.855697 2.085434 -1.701882 14 1 0 2.251098 3.097608 -1.583948 15 1 0 2.126920 1.732628 -2.699535 16 1 0 0.764487 2.141202 -1.632519 17 6 0 3.945038 1.018480 -0.865880 18 1 0 4.109588 0.461593 -1.792086 19 1 0 4.411100 1.997319 -0.985622 20 1 0 4.475686 0.502044 -0.059015 21 6 0 3.197116 -1.842492 0.691083 22 1 0 2.970147 -2.694786 1.349688 23 1 0 3.521055 -2.185138 -0.280463 24 1 0 4.040526 -1.327843 1.175061 25 6 0 1.602157 -0.989171 -1.825566 26 1 0 1.444568 -0.333506 -2.681751 27 1 0 2.555089 -1.498744 -2.002345 28 6 0 0.440623 -2.006544 -1.766784 29 1 0 -0.504370 -1.458703 -1.792793 30 1 0 0.472552 -2.627405 -2.667436 31 6 0 -0.161305 -2.628896 0.599143 32 1 0 -0.012113 -3.331543 1.419722 33 6 0 0.525735 -2.880947 -0.548418 34 6 0 1.370838 -4.114165 -0.676440 35 1 0 2.312623 -3.924605 -1.195722 36 1 0 1.584774 -4.581257 0.286428 37 1 0 0.833172 -4.850334 -1.283374 38 6 0 -1.238402 -1.610509 0.809194 39 1 0 -1.249456 -1.308528 1.862060 40 1 0 -1.061600 -0.706115 0.222205 41 6 0 -2.653446 -2.116461 0.432344 42 1 0 -2.648243 -2.435757 -0.614127 43 1 0 -2.907467 -2.994517 1.035509 44 6 0 -3.658923 -1.005837 0.640182 45 6 0 -3.907663 -0.163929 -0.374880 46 1 0 -3.418785 -0.351294 -1.330041 47 6 0 -4.250762 -0.908646 2.015395 48 1 0 -4.942542 -1.738284 2.187567 49 1 0 -3.475975 -0.986988 2.782811 50 1 0 -4.792179 0.018526 2.190104 51 6 0 -4.750095 1.058224 -0.341633 52 1 0 -5.393946 1.135731 -1.217282 53 1 0 -5.358373 1.147548 0.555122 54 17 0 -3.697987 2.543595 -0.392711 55 7 0 3.255620 5.222107 -0.234518 56 1 0 4.030748 5.542247 0.337882 57 1 0 3.470219 5.501061 -1.190230 58 1 0 2.446116 5.763427 0.050541 59 1 0 2.798556 2.845775 0.764026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2490428 0.1647590 0.1185283 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2104.8496592962 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000019 0.000107 -0.000071 Rot= 1.000000 0.000080 0.000003 -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) = -1298.97425311 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 0.14116054D+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 0.000068671 -0.000080403 0.000132847 2 6 0.000845697 -0.000195604 -0.000085978 3 6 0.000321653 -0.000871380 0.000316293 4 6 -0.000610330 -0.000060205 0.000404837 5 6 -0.001140480 0.000348866 -0.000223624 6 6 -0.002282529 -0.000707451 -0.000098085 7 1 -0.000784964 0.000495876 -0.000055621 8 1 0.000704468 -0.000350517 0.000029456 9 1 -0.000145341 0.000549615 -0.000692547 10 1 0.000004746 0.000029481 -0.000023780 11 1 0.000993247 -0.000374662 0.000140241 12 1 0.001159374 -0.000585885 0.000144444 13 6 -0.000658983 -0.000568669 -0.000161325 14 1 0.000146206 0.000497758 -0.000118471 15 1 -0.000091772 0.000008766 0.000252974 16 1 0.000620500 0.000052348 -0.000128596 17 6 -0.000428139 -0.002409487 0.001648443 18 1 0.000141839 -0.000024653 0.000105990 19 1 0.000913205 0.001219854 -0.000052511 20 1 -0.000679930 0.001149306 -0.001684359 21 6 -0.002167625 -0.000212131 0.007832477 22 1 0.001165612 0.003431172 -0.003955546 23 1 0.001037705 -0.002276417 -0.003399277 24 1 -0.000606699 -0.000399203 -0.000326089 25 6 0.001115703 -0.000481787 0.000213713 26 1 -0.000278940 0.000529135 -0.000683178 27 1 -0.000819011 0.000175451 0.000241413 28 6 -0.000035839 0.000077349 -0.000069239 29 1 -0.000060594 0.000008316 -0.000010324 30 1 0.000005271 -0.000059434 -0.000015838 31 6 0.000356284 -0.000002635 -0.000197794 32 1 -0.000034741 0.000144239 -0.000149209 33 6 -0.000142671 -0.000019837 0.000426497 34 6 -0.000465689 0.000437666 0.000740245 35 1 0.001029814 0.000209969 -0.000639103 36 1 -0.000098771 -0.000009168 0.000245828 37 1 -0.000436498 -0.000423057 -0.000429755 38 6 0.000038396 -0.000056384 0.000291209 39 1 0.000033093 0.000092300 -0.000013540 40 1 -0.000028011 -0.000004094 -0.000062228 41 6 0.000115438 0.000108834 -0.000130614 42 1 0.000000018 -0.000025778 0.000089027 43 1 0.000033164 0.000089140 0.000023840 44 6 0.000046662 -0.000093496 0.000036096 45 6 0.000018325 -0.000041669 -0.000076354 46 1 -0.000051118 0.000019539 0.000088097 47 6 0.000497239 -0.000129150 -0.000974218 48 1 -0.000694905 -0.001005087 0.000125602 49 1 0.000956352 -0.000057624 0.000758107 50 1 -0.000650094 0.001059620 0.000094558 51 6 -0.000013426 -0.000053355 -0.000023787 52 1 -0.000033801 -0.000037416 -0.000030015 53 1 -0.000044406 0.000007685 0.000058005 54 17 -0.000312074 -0.000119313 -0.000006497 55 7 0.001664970 0.000781784 -0.002611676 56 1 -0.000369126 -0.000303758 -0.000478769 57 1 -0.000711960 -0.000331158 0.003335859 58 1 -0.000100321 -0.000177510 -0.000316213 59 1 0.000945137 0.001024305 0.000148063 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832477 RMS 0.001015160 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 = 0.16219 NET REACTION COORDINATE UP TO THIS POINT = 24.87350 # 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 2.455209 1.220016 -0.587882 2 6 0 1.626955 -0.170623 -0.542581 3 6 0 2.058329 -0.893168 0.665068 4 6 0 1.695153 -0.266575 1.948439 5 6 0 2.511374 1.073232 1.976636 6 6 0 2.207340 1.923329 0.756210 7 1 0 0.610552 0.201468 -0.355236 8 1 0 0.636547 -0.007527 1.985382 9 1 0 1.955506 -0.885055 2.807478 10 1 0 2.228776 1.591206 2.896981 11 1 0 3.580688 0.850147 2.060401 12 1 0 1.159587 2.238025 0.797480 13 6 0 1.855825 2.085251 -1.701879 14 1 0 2.244157 3.100465 -1.578958 15 1 0 2.135271 1.737526 -2.698668 16 1 0 0.764077 2.133990 -1.638949 17 6 0 3.944424 1.017342 -0.864469 18 1 0 4.111359 0.462256 -1.791137 19 1 0 4.414046 1.998065 -0.982935 20 1 0 4.476966 0.505789 -0.063464 21 6 0 3.195953 -1.840563 0.696223 22 1 0 2.973230 -2.692160 1.333850 23 1 0 3.520448 -2.196684 -0.282869 24 1 0 4.041340 -1.327063 1.176379 25 6 0 1.603075 -0.987857 -1.826626 26 1 0 1.441510 -0.330345 -2.684109 27 1 0 2.551877 -1.498436 -2.001460 28 6 0 0.440790 -2.005578 -1.766958 29 1 0 -0.505637 -1.458489 -1.791747 30 1 0 0.472275 -2.626347 -2.667737 31 6 0 -0.160930 -2.628908 0.598464 32 1 0 -0.014693 -3.333294 1.416162 33 6 0 0.526007 -2.880428 -0.549157 34 6 0 1.370947 -4.113474 -0.677659 35 1 0 2.314326 -3.923201 -1.201119 36 1 0 1.585199 -4.580055 0.286236 37 1 0 0.829966 -4.851661 -1.284592 38 6 0 -1.237837 -1.610693 0.810102 39 1 0 -1.248482 -1.310956 1.863589 40 1 0 -1.061010 -0.704881 0.224992 41 6 0 -2.652660 -2.115848 0.431579 42 1 0 -2.646826 -2.433893 -0.615279 43 1 0 -2.906801 -2.994649 1.033580 44 6 0 -3.658636 -1.005902 0.639995 45 6 0 -3.907760 -0.163643 -0.374740 46 1 0 -3.418736 -0.350347 -1.329861 47 6 0 -4.250622 -0.909878 2.015149 48 1 0 -4.913300 -1.761242 2.199260 49 1 0 -3.472638 -0.950488 2.783016 50 1 0 -4.824710 0.000209 2.178168 51 6 0 -4.750388 1.058398 -0.340784 52 1 0 -5.395714 1.135807 -1.215459 53 1 0 -5.357400 1.147422 0.556926 54 17 0 -3.698253 2.543740 -0.391922 55 7 0 3.258472 5.221920 -0.237311 56 1 0 4.025910 5.557036 0.333850 57 1 0 3.479123 5.489161 -1.189228 58 1 0 2.444218 5.760980 0.028849 59 1 0 2.797587 2.846534 0.766229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2490726 0.1647531 0.1185354 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2104.9588757010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000011 -0.000043 -0.000233 Rot= 1.000000 0.000008 -0.000018 -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) = -1298.97429255 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 0.14284945D+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 -0.000055592 -0.000258844 0.000124140 2 6 -0.001644137 0.001021759 0.000320055 3 6 -0.000724404 0.000309892 -0.000128905 4 6 0.000490221 0.000287162 -0.000641012 5 6 0.000577261 -0.000281705 0.000144868 6 6 0.001233152 -0.000836304 0.000278772 7 1 0.001752549 -0.001087052 -0.000082639 8 1 -0.000958484 0.000400989 0.000051622 9 1 0.000213478 -0.000593929 0.000762187 10 1 0.000015284 0.000097305 -0.000039889 11 1 -0.000737059 0.000174089 -0.000197765 12 1 -0.001572864 0.000620731 -0.000162536 13 6 -0.000233416 -0.000013020 0.000085800 14 1 0.000029359 -0.000053333 -0.000163912 15 1 -0.000088196 -0.000095413 0.000038750 16 1 0.000510979 0.000053678 -0.000038296 17 6 -0.000051312 0.001528800 -0.001193613 18 1 -0.000105782 -0.000064451 -0.000047364 19 1 -0.000235265 -0.000304908 -0.000120630 20 1 0.000560845 -0.000941001 0.001310531 21 6 0.002521799 0.000989625 -0.005831712 22 1 -0.001027397 -0.002556790 0.002873923 23 1 -0.000748971 0.001698920 0.002788319 24 1 -0.000513012 -0.000405219 -0.000160598 25 6 -0.001694860 0.000969523 -0.000325064 26 1 0.000376678 -0.000580082 0.000708090 27 1 0.001153837 -0.000530020 -0.000390707 28 6 -0.000486473 0.000415040 -0.000129935 29 1 0.000497793 -0.000135793 -0.000072440 30 1 0.000002291 -0.000045388 -0.000008254 31 6 0.000014762 0.000476241 -0.000705584 32 1 0.000243544 -0.000401521 0.000650801 33 6 0.000090168 0.000160147 0.000200123 34 6 0.000284469 -0.000576094 -0.000845177 35 1 -0.000926828 -0.000359434 0.000518353 36 1 0.000008274 0.000129720 -0.000292051 37 1 0.000637024 0.000811920 0.000570766 38 6 0.000128927 0.000131545 0.000116611 39 1 -0.000041743 0.000068699 -0.000011097 40 1 0.000026647 -0.000109998 -0.000014586 41 6 0.000190191 0.000075785 0.000014218 42 1 0.000010389 -0.000011975 0.000094193 43 1 0.000004611 0.000075043 0.000003135 44 6 -0.000051815 -0.000029647 0.000080062 45 6 -0.000045785 -0.000027862 -0.000011591 46 1 -0.000035266 0.000007860 0.000033167 47 6 0.000128355 -0.000256419 -0.000767670 48 1 -0.000426815 -0.000649950 0.000131459 49 1 0.000794099 -0.000047712 0.000521993 50 1 -0.000379162 0.000721280 0.000066863 51 6 -0.000067542 -0.000068568 0.000041895 52 1 0.000063821 0.000008872 -0.000028989 53 1 -0.000030799 0.000032818 -0.000015735 54 17 -0.000353996 -0.000155284 -0.000049881 55 7 0.001533032 -0.001385040 -0.000339527 56 1 0.000494693 -0.000000183 0.000900455 57 1 0.000282958 0.000474026 -0.001457965 58 1 -0.001853618 0.000877615 0.000829446 59 1 0.000219103 0.000243857 0.000014528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831712 RMS 0.000832643 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 = 0.16340 NET REACTION COORDINATE UP TO THIS POINT = 25.03690 # 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 2.455038 1.219813 -0.587030 2 6 0 1.626485 -0.168919 -0.542437 3 6 0 2.058464 -0.893314 0.664894 4 6 0 1.694794 -0.267347 1.948870 5 6 0 2.510757 1.071964 1.977434 6 6 0 2.207020 1.922358 0.757859 7 1 0 0.613708 0.193822 -0.352078 8 1 0 0.634303 -0.005092 1.984906 9 1 0 1.953384 -0.888054 2.809834 10 1 0 2.230104 1.591663 2.897411 11 1 0 3.578340 0.849181 2.057307 12 1 0 1.155981 2.243346 0.795584 13 6 0 1.856426 2.084310 -1.701605 14 1 0 2.245627 3.099515 -1.582897 15 1 0 2.134303 1.732872 -2.696638 16 1 0 0.766524 2.134299 -1.637369 17 6 0 3.945139 1.018842 -0.863863 18 1 0 4.111525 0.460741 -1.788886 19 1 0 4.413426 1.998032 -0.984395 20 1 0 4.475969 0.503937 -0.059109 21 6 0 3.195977 -1.841969 0.691199 22 1 0 2.966767 -2.694664 1.339224 23 1 0 3.522455 -2.187336 -0.281362 24 1 0 4.035664 -1.334874 1.177826 25 6 0 1.602018 -0.987398 -1.826460 26 1 0 1.443259 -0.330740 -2.682487 27 1 0 2.553668 -1.498066 -2.004381 28 6 0 0.440345 -2.004747 -1.767385 29 1 0 -0.504707 -1.456974 -1.793342 30 1 0 0.471929 -2.626006 -2.668074 31 6 0 -0.160162 -2.627891 0.599069 32 1 0 -0.010210 -3.331233 1.420230 33 6 0 0.526715 -2.879365 -0.548025 34 6 0 1.370521 -4.113000 -0.677759 35 1 0 2.314659 -3.923904 -1.193448 36 1 0 1.580061 -4.582480 0.284193 37 1 0 0.834997 -4.845454 -1.289391 38 6 0 -1.236849 -1.609421 0.810403 39 1 0 -1.246917 -1.307461 1.863232 40 1 0 -1.060058 -0.705012 0.223076 41 6 0 -2.651631 -2.114988 0.432480 42 1 0 -2.646000 -2.434194 -0.613954 43 1 0 -2.905439 -2.993218 1.035275 44 6 0 -3.658893 -1.005847 0.640135 45 6 0 -3.908415 -0.163580 -0.374558 46 1 0 -3.419213 -0.349824 -1.329578 47 6 0 -4.250983 -0.911577 2.015126 48 1 0 -4.880287 -1.786995 2.212984 49 1 0 -3.468458 -0.910478 2.782105 50 1 0 -4.860513 -0.020889 2.166117 51 6 0 -4.751209 1.058439 -0.340959 52 1 0 -5.396142 1.135798 -1.215896 53 1 0 -5.358312 1.148326 0.556669 54 17 0 -3.699051 2.543576 -0.392495 55 7 0 3.260713 5.221340 -0.239916 56 1 0 4.022648 5.551186 0.341137 57 1 0 3.489211 5.498459 -1.185524 58 1 0 2.441456 5.756579 0.026756 59 1 0 2.803275 2.845232 0.770119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2491313 0.1647286 0.1185363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.0535654700 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000047 -0.000050 0.000149 Rot= 1.000000 0.000005 0.000016 -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) = -1298.97434137 A.U. after 11 cycles NFock= 11 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 0.14113674D+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 -0.000044805 0.000195048 0.000124501 2 6 0.001695445 -0.001413514 0.000128208 3 6 -0.000240422 0.000155309 -0.000606067 4 6 -0.000716758 -0.000308421 0.000414128 5 6 -0.000641017 -0.000018724 -0.000059350 6 6 -0.000160816 0.001968798 -0.000281911 7 1 -0.001595837 0.000924981 0.000144733 8 1 0.000622941 -0.000251057 -0.000005934 9 1 -0.000126012 0.000320702 -0.000459765 10 1 0.000005223 -0.000136926 0.000051650 11 1 0.000542684 -0.000068922 0.000110421 12 1 0.001396896 -0.000401817 0.000116107 13 6 0.000437340 0.000104642 0.000389654 14 1 0.000176634 0.000002664 -0.000004001 15 1 0.000012636 -0.000170682 -0.000499648 16 1 -0.000626410 0.000103140 -0.000048779 17 6 -0.000145508 -0.001178483 0.000711000 18 1 -0.000056167 0.000022060 -0.000077761 19 1 0.000302663 0.000535846 0.000004906 20 1 -0.000144984 0.000453453 -0.000431890 21 6 -0.002761139 -0.001058560 0.002932646 22 1 0.000362989 0.000846989 -0.001406791 23 1 0.000511410 -0.001066310 -0.002121303 24 1 0.001813125 0.001260453 0.001011720 25 6 0.000701485 -0.000217656 0.000058308 26 1 -0.000142994 0.000248568 -0.000364338 27 1 -0.000508971 0.000212935 0.000242713 28 6 0.000061042 -0.000133859 0.000206770 29 1 -0.000067949 -0.000030254 0.000055529 30 1 0.000017448 0.000022111 0.000148704 31 6 0.000316251 -0.000246736 0.000922282 32 1 -0.000160264 0.000546657 -0.000626996 33 6 -0.000123100 0.000198660 -0.000802719 34 6 -0.000028797 0.000942243 0.000694365 35 1 0.000915941 0.000319890 -0.000517990 36 1 0.000019753 -0.000311123 0.000551624 37 1 -0.000820307 -0.000851835 -0.000635170 38 6 0.000084653 0.000152187 -0.000040958 39 1 -0.000055402 -0.000002319 -0.000026237 40 1 -0.000001668 -0.000061908 0.000038904 41 6 0.000157691 0.000142828 0.000095904 42 1 0.000046130 0.000007751 0.000038272 43 1 0.000015850 0.000019206 0.000019474 44 6 -0.000080967 -0.000076425 0.000040140 45 6 -0.000106302 -0.000041599 0.000079102 46 1 0.000020876 -0.000011732 -0.000006678 47 6 -0.000207923 -0.000341058 0.000124363 48 1 0.000177312 0.000361485 0.000063011 49 1 -0.000104211 -0.000043606 -0.000160928 50 1 0.000238538 -0.000180549 0.000019767 51 6 -0.000101267 -0.000067369 0.000028693 52 1 0.000036974 -0.000008590 -0.000034907 53 1 0.000000965 -0.000009767 -0.000061016 54 17 -0.000305896 -0.000124353 -0.000034804 55 7 -0.000287422 -0.000926728 0.001393264 56 1 0.000617082 0.000089100 0.001096630 57 1 0.000395204 0.000879277 -0.002722546 58 1 -0.000261121 -0.000072413 0.000173492 59 1 -0.001078746 -0.001203686 -0.000192495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932646 RMS 0.000662668 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 = 0.16471 NET REACTION COORDINATE UP TO THIS POINT = 25.20161 # 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 2.454847 1.220261 -0.586367 2 6 0 1.625894 -0.171625 -0.542335 3 6 0 2.056032 -0.893572 0.664194 4 6 0 1.692757 -0.266966 1.948153 5 6 0 2.511152 1.071539 1.977157 6 6 0 2.208118 1.923949 0.757761 7 1 0 0.610134 0.197612 -0.354855 8 1 0 0.633989 -0.006072 1.985928 9 1 0 1.952541 -0.886966 2.807048 10 1 0 2.233872 1.590402 2.898302 11 1 0 3.579237 0.845840 2.056133 12 1 0 1.159623 2.242828 0.798482 13 6 0 1.857358 2.083806 -1.702046 14 1 0 2.260050 3.096019 -1.595721 15 1 0 2.125542 1.721739 -2.696101 16 1 0 0.766690 2.148246 -1.633012 17 6 0 3.944803 1.017048 -0.862950 18 1 0 4.108575 0.459876 -1.789025 19 1 0 4.416969 1.997193 -0.982484 20 1 0 4.475300 0.501677 -0.059015 21 6 0 3.194554 -1.841811 0.693934 22 1 0 2.972291 -2.692440 1.340823 23 1 0 3.515998 -2.196374 -0.283000 24 1 0 4.042208 -1.322513 1.171064 25 6 0 1.602502 -0.987695 -1.827128 26 1 0 1.444114 -0.330703 -2.683383 27 1 0 2.552580 -1.499088 -2.003899 28 6 0 0.440173 -2.004334 -1.768349 29 1 0 -0.503869 -1.455860 -1.795078 30 1 0 0.472348 -2.625693 -2.668622 31 6 0 -0.157543 -2.625019 0.600584 32 1 0 -0.007521 -3.325997 1.421206 33 6 0 0.525837 -2.878217 -0.550133 34 6 0 1.370109 -4.111916 -0.677941 35 1 0 2.313618 -3.923634 -1.201546 36 1 0 1.583607 -4.578826 0.285887 37 1 0 0.827705 -4.849005 -1.284966 38 6 0 -1.235553 -1.607067 0.809889 39 1 0 -1.246164 -1.301931 1.861817 40 1 0 -1.059087 -0.704305 0.220213 41 6 0 -2.650134 -2.114387 0.433148 42 1 0 -2.643899 -2.435159 -0.612715 43 1 0 -2.902170 -2.992186 1.037355 44 6 0 -3.659928 -1.006888 0.640163 45 6 0 -3.909346 -0.164252 -0.374245 46 1 0 -3.418955 -0.350356 -1.328825 47 6 0 -4.249954 -0.913016 2.015739 48 1 0 -4.852898 -1.801904 2.229573 49 1 0 -3.463825 -0.879879 2.777938 50 1 0 -4.881720 -0.038051 2.158502 51 6 0 -4.752354 1.057830 -0.342281 52 1 0 -5.394254 1.134664 -1.219661 53 1 0 -5.362360 1.148487 0.553353 54 17 0 -3.700131 2.543227 -0.392118 55 7 0 3.263819 5.220942 -0.240925 56 1 0 4.015953 5.538522 0.358772 57 1 0 3.498338 5.527613 -1.178773 58 1 0 2.435621 5.734242 0.033301 59 1 0 2.797696 2.844136 0.766352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2492020 0.1647022 0.1185492 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.1214198356 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000113 0.000011 0.000033 Rot= 1.000000 -0.000016 -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) = -1298.97438651 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 0.14013830D+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 -0.000026834 -0.000030236 0.000026073 2 6 -0.000786503 0.001459618 -0.000342091 3 6 -0.000199601 -0.000663037 0.000407513 4 6 0.000492927 0.000429407 -0.000334261 5 6 0.000182398 -0.000059780 -0.000225204 6 6 -0.001157690 -0.002056925 0.000004663 7 1 0.000945760 -0.000379822 -0.000080655 8 1 -0.000536958 0.000223167 -0.000052629 9 1 0.000106227 -0.000328549 0.000467162 10 1 -0.000163271 0.000002002 0.000146387 11 1 -0.000081385 0.000069543 0.000032295 12 1 -0.000532896 -0.000002949 -0.000093868 13 6 -0.000132855 0.000559468 -0.000013706 14 1 -0.000066316 -0.000454058 0.000240349 15 1 -0.000082055 -0.000074541 -0.000469446 16 1 0.000570751 -0.000178662 0.000089559 17 6 0.000303306 0.000492333 0.000161706 18 1 0.000148837 0.000024506 0.000005551 19 1 -0.000522567 -0.000786616 0.000061075 20 1 -0.000096661 0.000171935 -0.000274436 21 6 0.002027186 0.001360066 -0.000864701 22 1 -0.000107319 -0.000323918 0.000706159 23 1 -0.000176914 0.000572250 0.001039941 24 1 -0.001916043 -0.001503753 -0.000905408 25 6 0.000051312 -0.000035030 0.000134693 26 1 -0.000090589 0.000072979 -0.000109628 27 1 0.000190086 -0.000084561 0.000061046 28 6 0.000038011 -0.000086294 -0.000218107 29 1 -0.000373970 0.000082145 0.000046085 30 1 -0.000028122 -0.000058234 -0.000035340 31 6 0.000224201 0.000637158 -0.001407654 32 1 0.000163852 -0.000283002 0.000207353 33 6 -0.000114909 -0.000064415 0.001424305 34 6 0.000097833 -0.000548158 -0.000984972 35 1 -0.000848252 -0.000273687 0.000455324 36 1 -0.000015041 0.000154597 -0.000269061 37 1 0.000667989 0.000742817 0.000596157 38 6 0.000110156 0.000185850 0.000059665 39 1 -0.000013705 -0.000077375 -0.000027914 40 1 -0.000028483 0.000042716 0.000008476 41 6 0.000165528 0.000110160 0.000170220 42 1 -0.000021837 0.000011877 -0.000032350 43 1 -0.000003673 0.000017067 -0.000035217 44 6 0.000104694 -0.000292396 -0.000013341 45 6 -0.000072051 -0.000088519 0.000015235 46 1 -0.000014160 0.000032349 0.000048838 47 6 0.000480747 -0.000255428 0.000027294 48 1 -0.000186244 -0.000086723 -0.000085208 49 1 0.000049694 -0.000047183 0.000117263 50 1 -0.000237831 0.000448091 0.000111449 51 6 -0.000135105 -0.000114133 -0.000181935 52 1 0.000027564 0.000019759 0.000084152 53 1 0.000070903 -0.000060670 -0.000042814 54 17 -0.000328388 -0.000205158 0.000020365 55 7 0.001235186 -0.001766670 -0.001338161 56 1 0.000758226 0.000380374 0.000961695 57 1 -0.000069885 0.000323659 -0.000200944 58 1 -0.001505315 0.001022208 0.000537691 59 1 0.001460055 0.001622383 0.000163315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056925 RMS 0.000563988 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 = 0.17024 NET REACTION COORDINATE UP TO THIS POINT = 25.37186 # 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 2.455154 1.219593 -0.587614 2 6 0 1.626179 -0.167498 -0.543984 3 6 0 2.054386 -0.894433 0.664562 4 6 0 1.690957 -0.267241 1.948023 5 6 0 2.509478 1.070184 1.976612 6 6 0 2.207087 1.922095 0.757091 7 1 0 0.611180 0.200697 -0.357136 8 1 0 0.630869 -0.003231 1.983090 9 1 0 1.947202 -0.888428 2.809492 10 1 0 2.229784 1.587626 2.898338 11 1 0 3.577606 0.844582 2.057673 12 1 0 1.159343 2.242270 0.797277 13 6 0 1.859457 2.084277 -1.703518 14 1 0 2.270626 3.092970 -1.601946 15 1 0 2.117208 1.716716 -2.699446 16 1 0 0.771409 2.156751 -1.626935 17 6 0 3.944845 1.016957 -0.862965 18 1 0 4.110698 0.455865 -1.786423 19 1 0 4.410678 1.994594 -0.988159 20 1 0 4.475813 0.507316 -0.057947 21 6 0 3.192899 -1.841361 0.693224 22 1 0 2.967486 -2.691879 1.341136 23 1 0 3.517541 -2.191105 -0.279954 24 1 0 4.033385 -1.331943 1.175365 25 6 0 1.602747 -0.986983 -1.827212 26 1 0 1.442614 -0.331389 -2.685354 27 1 0 2.552139 -1.498833 -2.001665 28 6 0 0.440387 -2.004324 -1.767682 29 1 0 -0.506958 -1.457848 -1.793972 30 1 0 0.472491 -2.626389 -2.667580 31 6 0 -0.157551 -2.622125 0.598304 32 1 0 -0.004786 -3.321558 1.420916 33 6 0 0.527696 -2.877083 -0.547834 34 6 0 1.369530 -4.111619 -0.677905 35 1 0 2.311488 -3.925339 -1.198439 36 1 0 1.583032 -4.578253 0.285350 37 1 0 0.829125 -4.845754 -1.284454 38 6 0 -1.234558 -1.604385 0.809301 39 1 0 -1.244473 -1.299214 1.860995 40 1 0 -1.059538 -0.701436 0.219014 41 6 0 -2.648613 -2.113787 0.434541 42 1 0 -2.642491 -2.435849 -0.610925 43 1 0 -2.898556 -2.991436 1.039819 44 6 0 -3.659612 -1.007700 0.641078 45 6 0 -3.909692 -0.165612 -0.373772 46 1 0 -3.418530 -0.351886 -1.327890 47 6 0 -4.248604 -0.913081 2.017233 48 1 0 -4.840999 -1.805990 2.236472 49 1 0 -3.463369 -0.867126 2.777861 50 1 0 -4.890078 -0.045347 2.156797 51 6 0 -4.753170 1.056214 -0.343163 52 1 0 -5.394045 1.132709 -1.221112 53 1 0 -5.364130 1.146195 0.551746 54 17 0 -3.701483 2.542327 -0.392177 55 7 0 3.267423 5.219120 -0.243644 56 1 0 4.012239 5.508422 0.382203 57 1 0 3.511066 5.577767 -1.161037 58 1 0 2.433930 5.718908 0.049455 59 1 0 2.807531 2.842923 0.769844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2493324 0.1646896 0.1185744 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.4603241348 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000011 0.000028 0.000364 Rot= 1.000000 -0.000057 0.000027 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) = -1298.97440556 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13854943D+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 -0.000063830 0.000071410 -0.000093723 2 6 -0.000325256 -0.000860756 0.000638631 3 6 -0.000624242 0.000791520 -0.000875890 4 6 -0.000897047 -0.000377907 0.000386151 5 6 0.000153928 -0.000327994 0.000292998 6 6 0.002180692 0.001519337 0.000207235 7 1 0.000215240 -0.000201023 0.000034288 8 1 0.000643613 -0.000201447 0.000009299 9 1 -0.000094943 0.000392977 -0.000508327 10 1 0.000020910 0.000100743 -0.000161935 11 1 -0.000194711 0.000136174 -0.000065784 12 1 -0.000468294 0.000418150 -0.000089665 13 6 0.000642630 0.000137159 -0.000353347 14 1 0.000064242 -0.000016483 0.000184380 15 1 -0.000015856 0.000142134 0.000269333 16 1 -0.000536036 -0.000056102 0.000029358 17 6 -0.001043334 -0.001318149 -0.000479889 18 1 -0.000021916 0.000008060 0.000028662 19 1 0.000971634 0.001655740 -0.000142626 20 1 0.000435373 -0.000349190 0.000618992 21 6 -0.002103909 -0.000852829 0.000664723 22 1 -0.000097040 -0.000274188 -0.000236551 23 1 0.000380368 -0.000594088 -0.001320907 24 1 0.001884754 0.001377257 0.001034954 25 6 -0.001067056 0.000573352 -0.000266682 26 1 0.000257465 -0.000294162 0.000322277 27 1 0.000591451 -0.000210211 -0.000195164 28 6 -0.000611316 0.000354865 0.000017904 29 1 0.000828248 -0.000270655 0.000013084 30 1 0.000037749 -0.000020003 0.000032816 31 6 0.000150453 0.000170802 0.001959442 32 1 -0.000198161 0.000013023 -0.000083627 33 6 0.000211983 0.000237030 -0.001919587 34 6 -0.000118610 0.000399496 0.001186790 35 1 0.000893482 0.000312133 -0.000579621 36 1 -0.000050274 -0.000198578 0.000131893 37 1 -0.000543793 -0.000550365 -0.000402516 38 6 -0.000054313 0.000429487 -0.000336675 39 1 0.000067255 -0.000085250 0.000082201 40 1 -0.000073121 -0.000098704 0.000085345 41 6 0.000153477 0.000009159 0.000080792 42 1 -0.000073683 0.000026969 -0.000046938 43 1 -0.000031243 0.000026497 -0.000028696 44 6 -0.000035951 -0.000005993 0.000057539 45 6 -0.000006098 -0.000147177 0.000033037 46 1 -0.000029743 0.000012059 0.000006447 47 6 0.000390829 0.000104338 -0.000688642 48 1 -0.000654435 -0.000880608 0.000039857 49 1 0.000740200 -0.000018276 0.000628049 50 1 -0.000394884 0.000819717 0.000048257 51 6 -0.000014592 -0.000162513 -0.000084826 52 1 -0.000019923 0.000016975 -0.000007304 53 1 0.000034441 0.000022016 0.000037427 54 17 -0.000391864 -0.000309254 0.000050438 55 7 0.000384891 0.000225783 0.000338004 56 1 -0.000222363 -0.000068744 -0.000178486 57 1 -0.000072808 0.000029618 0.000066864 58 1 0.000330251 -0.000234770 -0.000239113 59 1 -0.001514910 -0.001548563 -0.000230948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180692 RMS 0.000584250 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 = 0.17194 NET REACTION COORDINATE UP TO THIS POINT = 25.54380 # 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 2.455570 1.219588 -0.588156 2 6 0 1.624722 -0.170475 -0.543946 3 6 0 2.053444 -0.893782 0.662276 4 6 0 1.690920 -0.266246 1.946718 5 6 0 2.509189 1.071004 1.977407 6 6 0 2.209633 1.923022 0.756473 7 1 0 0.611994 0.195879 -0.354714 8 1 0 0.632311 -0.003989 1.984018 9 1 0 1.949870 -0.886219 2.805461 10 1 0 2.227817 1.590472 2.897548 11 1 0 3.576257 0.847838 2.058072 12 1 0 1.158721 2.249601 0.792130 13 6 0 1.859969 2.085472 -1.702345 14 1 0 2.272559 3.093717 -1.594919 15 1 0 2.115063 1.721519 -2.700540 16 1 0 0.770988 2.156983 -1.625486 17 6 0 3.945281 1.015415 -0.863650 18 1 0 4.111711 0.452923 -1.786007 19 1 0 4.418509 1.995721 -0.988220 20 1 0 4.475425 0.505701 -0.056025 21 6 0 3.192002 -1.843042 0.694447 22 1 0 2.969736 -2.691233 1.347653 23 1 0 3.514694 -2.202458 -0.280615 24 1 0 4.038261 -1.324371 1.170346 25 6 0 1.600885 -0.987763 -1.828113 26 1 0 1.443363 -0.331922 -2.684377 27 1 0 2.554410 -1.497861 -2.005412 28 6 0 0.438985 -2.004663 -1.769633 29 1 0 -0.504205 -1.456187 -1.795292 30 1 0 0.471429 -2.626418 -2.669492 31 6 0 -0.153617 -2.619658 0.603063 32 1 0 -0.001264 -3.318573 1.424470 33 6 0 0.525804 -2.876901 -0.550744 34 6 0 1.369695 -4.111112 -0.676893 35 1 0 2.310861 -3.924057 -1.205103 36 1 0 1.586256 -4.575660 0.286681 37 1 0 0.825458 -4.849443 -1.279251 38 6 0 -1.234090 -1.603107 0.810230 39 1 0 -1.245626 -1.298427 1.862197 40 1 0 -1.059760 -0.700088 0.220369 41 6 0 -2.647673 -2.113418 0.434645 42 1 0 -2.642228 -2.434583 -0.611007 43 1 0 -2.898598 -2.990725 1.039268 44 6 0 -3.658755 -1.007481 0.641428 45 6 0 -3.910068 -0.166465 -0.374043 46 1 0 -3.419980 -0.353119 -1.328502 47 6 0 -4.249342 -0.912627 2.017137 48 1 0 -4.837929 -1.809655 2.234775 49 1 0 -3.466109 -0.860106 2.780788 50 1 0 -4.897277 -0.047740 2.153702 51 6 0 -4.753751 1.055125 -0.343242 52 1 0 -5.395807 1.132060 -1.220158 53 1 0 -5.363169 1.145024 0.552578 54 17 0 -3.702594 2.541358 -0.392639 55 7 0 3.269984 5.219460 -0.245308 56 1 0 4.004995 5.481366 0.406023 57 1 0 3.521909 5.630354 -1.141751 58 1 0 2.430499 5.699175 0.063770 59 1 0 2.802734 2.839973 0.763646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2493386 0.1646448 0.1185625 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.2527413910 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000033 0.000105 0.000280 Rot= 1.000000 -0.000065 0.000022 -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) = -1298.97437052 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 0.13800095D+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 0.000015230 -0.000494771 -0.000164142 2 6 0.001152657 0.000198006 -0.000617925 3 6 0.000243565 -0.001215800 0.000750525 4 6 0.000362856 0.000469955 -0.000601744 5 6 -0.001011702 0.000689768 -0.000413337 6 6 -0.003827539 -0.001109042 -0.000360657 7 1 -0.001073822 0.000681559 0.000002973 8 1 -0.000456753 0.000116517 -0.000022475 9 1 0.000067878 -0.000522507 0.000618385 10 1 0.000087418 -0.000079481 -0.000109265 11 1 0.000724527 -0.000279680 0.000212507 12 1 0.002040045 -0.001078784 0.000256614 13 6 -0.000025636 0.000426498 -0.000405622 14 1 -0.000195702 -0.000197173 -0.000252043 15 1 0.000292005 0.000166604 0.000522667 16 1 0.000019825 0.000074429 0.000128678 17 6 0.000996891 0.001030562 0.000204131 18 1 -0.000009718 0.000062520 -0.000029809 19 1 -0.001004150 -0.001377115 0.000091727 20 1 -0.000036305 -0.000014227 -0.000192957 21 6 0.000918690 0.000099221 -0.000442976 22 1 -0.000009602 0.000481971 -0.000233379 23 1 -0.000388878 0.000670290 0.001189076 24 1 -0.000968586 -0.000756573 -0.000564370 25 6 0.001765266 -0.000634006 0.000066238 26 1 -0.000279129 0.000440300 -0.000518412 27 1 -0.001287825 0.000417014 0.000397782 28 6 0.000492370 -0.000298384 0.000024307 29 1 -0.000824361 0.000283294 -0.000073083 30 1 -0.000066670 -0.000056172 -0.000074576 31 6 0.000379358 0.000760295 -0.002943117 32 1 0.000194673 -0.000383301 0.000421443 33 6 -0.000365057 -0.000042710 0.002691435 34 6 0.000160560 0.000020754 -0.001224943 35 1 -0.000800825 -0.000314930 0.000507703 36 1 0.000090549 0.000103986 0.000122591 37 1 0.000371998 0.000402869 0.000246561 38 6 0.000354837 -0.000138761 0.000400247 39 1 -0.000012375 0.000076037 -0.000015815 40 1 0.000031896 0.000018026 -0.000008381 41 6 0.000169439 0.000246897 0.000055480 42 1 0.000033539 -0.000022489 -0.000088836 43 1 0.000038927 -0.000212112 0.000119217 44 6 -0.000091080 0.000177659 0.000071031 45 6 -0.000034792 -0.000098823 0.000045466 46 1 0.000036983 -0.000022933 -0.000044893 47 6 -0.000032424 0.000104017 -0.000323712 48 1 -0.000291197 -0.000296054 0.000183786 49 1 0.000331232 -0.000167040 0.000096578 50 1 0.000080922 0.000163181 -0.000050351 51 6 -0.000001957 -0.000110636 0.000040230 52 1 -0.000032222 -0.000038553 -0.000077626 53 1 -0.000068369 0.000027222 0.000055651 54 17 -0.000318892 -0.000241912 0.000012147 55 7 0.001578134 0.001557225 -0.000839925 56 1 -0.000817447 -0.000294223 -0.001236084 57 1 -0.000530878 -0.001193406 0.002413922 58 1 0.000113742 -0.000162051 -0.000329851 59 1 0.001717879 0.001886972 0.000311209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827539 RMS 0.000724285 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 = 0.16849 NET REACTION COORDINATE UP TO THIS POINT = 25.71229 # 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 2.456670 1.218000 -0.590657 2 6 0 1.625267 -0.168808 -0.545831 3 6 0 2.050670 -0.895891 0.662739 4 6 0 1.688701 -0.265169 1.945602 5 6 0 2.507717 1.071653 1.974176 6 6 0 2.208563 1.922658 0.752980 7 1 0 0.610053 0.202361 -0.360072 8 1 0 0.629662 -0.000533 1.981271 9 1 0 1.944074 -0.886340 2.806979 10 1 0 2.225004 1.592137 2.893192 11 1 0 3.576240 0.846077 2.059536 12 1 0 1.164377 2.241189 0.794186 13 6 0 1.863124 2.088404 -1.704391 14 1 0 2.271799 3.096632 -1.589946 15 1 0 2.125755 1.730912 -2.703360 16 1 0 0.773236 2.155395 -1.631979 17 6 0 3.947583 1.013298 -0.863425 18 1 0 4.113696 0.451244 -1.786226 19 1 0 4.414904 1.991263 -0.988148 20 1 0 4.476543 0.501901 -0.055016 21 6 0 3.189176 -1.843641 0.693325 22 1 0 2.967022 -2.690199 1.347277 23 1 0 3.509858 -2.198661 -0.279196 24 1 0 4.035231 -1.326372 1.166136 25 6 0 1.601678 -0.986965 -1.829665 26 1 0 1.441098 -0.331236 -2.687694 27 1 0 2.549466 -1.499314 -2.003628 28 6 0 0.439248 -2.004430 -1.768245 29 1 0 -0.507460 -1.457984 -1.794749 30 1 0 0.470192 -2.628969 -2.666877 31 6 0 -0.153958 -2.616680 0.600482 32 1 0 0.001222 -3.314857 1.424404 33 6 0 0.528790 -2.874531 -0.546521 34 6 0 1.369108 -4.110200 -0.676349 35 1 0 2.307072 -3.928223 -1.209168 36 1 0 1.591658 -4.570144 0.289746 37 1 0 0.819924 -4.849086 -1.272841 38 6 0 -1.232631 -1.600953 0.812483 39 1 0 -1.244334 -1.299338 1.865259 40 1 0 -1.058576 -0.696436 0.225105 41 6 0 -2.645586 -2.112149 0.436265 42 1 0 -2.638764 -2.432787 -0.609746 43 1 0 -2.894875 -2.990936 1.040140 44 6 0 -3.658841 -1.007840 0.642685 45 6 0 -3.911045 -0.167918 -0.373359 46 1 0 -3.420832 -0.354675 -1.327866 47 6 0 -4.249742 -0.913051 2.017994 48 1 0 -4.842596 -1.806698 2.234768 49 1 0 -3.467431 -0.866164 2.781301 50 1 0 -4.891709 -0.045894 2.155005 51 6 0 -4.755503 1.053063 -0.342419 52 1 0 -5.398936 1.128953 -1.218631 53 1 0 -5.363763 1.143229 0.554302 54 17 0 -3.704824 2.539463 -0.393528 55 7 0 3.275495 5.219408 -0.242795 56 1 0 4.002961 5.465867 0.421497 57 1 0 3.530726 5.660061 -1.123096 58 1 0 2.428794 5.677134 0.077584 59 1 0 2.811180 2.841410 0.764904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2495049 0.1645850 0.1185578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.5574601329 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000005 -0.000009 0.000304 Rot= 1.000000 -0.000051 0.000010 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) = -1298.97437191 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 0.13800959D+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 0.000135469 0.000197491 -0.000122083 2 6 -0.000689271 0.000321536 0.000021612 3 6 -0.000363288 0.000639604 -0.000566395 4 6 -0.000369166 -0.000424244 0.000340179 5 6 0.000766712 -0.000416510 0.000405298 6 6 0.004233470 -0.000076081 0.000506712 7 1 0.000780827 -0.000450775 -0.000067645 8 1 0.000074960 -0.000102665 -0.000054319 9 1 -0.000044325 0.000355946 -0.000290398 10 1 0.000063438 -0.000035672 0.000009709 11 1 -0.000657517 0.000185282 -0.000141769 12 1 -0.002781967 0.001372981 -0.000310139 13 6 0.000109519 -0.000613667 -0.000388226 14 1 0.000029198 0.000297356 -0.000163556 15 1 0.000029877 0.000089223 0.000688800 16 1 0.000237189 0.000062571 0.000018093 17 6 -0.000867538 -0.001462140 0.000534751 18 1 0.000060033 0.000038510 0.000045520 19 1 0.000741882 0.001103158 -0.000097050 20 1 -0.000236142 0.000447086 -0.000591132 21 6 -0.000462849 0.000598489 0.001340630 22 1 0.000109454 -0.000131188 -0.000073046 23 1 0.000339119 -0.000701104 -0.001380433 24 1 -0.000084609 0.000018167 0.000233550 25 6 -0.001803752 0.000671826 0.000001169 26 1 0.000288156 -0.000257841 0.000369482 27 1 0.001341554 -0.000490208 -0.000378207 28 6 -0.000385730 0.000066795 -0.000095648 29 1 0.000473738 -0.000129616 0.000072260 30 1 0.000091197 0.000154954 0.000188004 31 6 0.000198584 -0.000153672 0.002548976 32 1 -0.000224631 0.000219524 -0.000324808 33 6 0.000232075 0.000312380 -0.002435243 34 6 0.000211938 -0.000444928 0.000953146 35 1 -0.000136546 0.000085844 0.000032377 36 1 -0.000175973 0.000079011 -0.000829426 37 1 0.000193615 0.000263630 0.000320523 38 6 -0.000156840 0.000182137 -0.000029600 39 1 0.000148297 -0.000008633 -0.000006685 40 1 -0.000061981 0.000123153 -0.000109681 41 6 -0.000029797 0.000020227 -0.000066913 42 1 -0.000041519 0.000017726 0.000023548 43 1 0.000012448 0.000023872 0.000005076 44 6 0.000166483 -0.000117124 -0.000025379 45 6 -0.000025256 -0.000073551 0.000001578 46 1 0.000003572 0.000023028 0.000037521 47 6 0.000365908 -0.000345075 -0.000827259 48 1 -0.000544870 -0.000659654 0.000121493 49 1 0.000895092 -0.000088545 0.000606966 50 1 -0.000642167 0.001015701 0.000150832 51 6 -0.000125869 -0.000094406 0.000006778 52 1 0.000046979 -0.000003459 0.000007675 53 1 -0.000050726 0.000007909 -0.000031432 54 17 -0.000333489 -0.000213848 -0.000021184 55 7 0.001584689 0.000656800 -0.000500516 56 1 -0.000272637 -0.000086351 -0.000749058 57 1 -0.000771983 -0.000960771 0.001833801 58 1 -0.000217593 0.000321708 -0.000552365 59 1 -0.001407439 -0.001431895 -0.000196466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233470 RMS 0.000687261 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 = 0.15773 NET REACTION COORDINATE UP TO THIS POINT = 25.87002 # 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 2.458390 1.218028 -0.591906 2 6 0 1.624987 -0.166770 -0.548420 3 6 0 2.048034 -0.894544 0.660500 4 6 0 1.684816 -0.264949 1.944075 5 6 0 2.506126 1.070693 1.974955 6 6 0 2.212221 1.921133 0.752710 7 1 0 0.611633 0.204568 -0.363160 8 1 0 0.625469 0.001524 1.976230 9 1 0 1.937539 -0.884775 2.806119 10 1 0 2.222336 1.592770 2.892463 11 1 0 3.572660 0.845644 2.059763 12 1 0 1.160210 2.253275 0.783976 13 6 0 1.867519 2.089251 -1.706302 14 1 0 2.267794 3.099481 -1.583473 15 1 0 2.145030 1.739945 -2.704792 16 1 0 0.777322 2.145874 -1.642722 17 6 0 3.946984 1.011995 -0.865599 18 1 0 4.113880 0.448673 -1.787467 19 1 0 4.418091 1.991150 -0.991728 20 1 0 4.478426 0.504857 -0.060773 21 6 0 3.185840 -1.843148 0.693564 22 1 0 2.963906 -2.687103 1.350759 23 1 0 3.504058 -2.207723 -0.280771 24 1 0 4.031841 -1.326414 1.163514 25 6 0 1.599414 -0.986423 -1.830923 26 1 0 1.439129 -0.331752 -2.688561 27 1 0 2.551671 -1.496963 -2.008405 28 6 0 0.438045 -2.004290 -1.768711 29 1 0 -0.508533 -1.458432 -1.792989 30 1 0 0.469497 -2.627785 -2.666958 31 6 0 -0.149579 -2.612907 0.605163 32 1 0 0.005125 -3.310327 1.427423 33 6 0 0.527645 -2.873512 -0.548758 34 6 0 1.368993 -4.109169 -0.673912 35 1 0 2.304491 -3.927961 -1.210075 36 1 0 1.593272 -4.566668 0.290336 37 1 0 0.818918 -4.849822 -1.265645 38 6 0 -1.231161 -1.598575 0.814908 39 1 0 -1.242964 -1.297894 1.868018 40 1 0 -1.058444 -0.692576 0.228907 41 6 0 -2.643347 -2.111898 0.437361 42 1 0 -2.634767 -2.432359 -0.608563 43 1 0 -2.891259 -2.990880 1.041378 44 6 0 -3.657711 -1.008557 0.643316 45 6 0 -3.911296 -0.169266 -0.372983 46 1 0 -3.421159 -0.355981 -1.327417 47 6 0 -4.248789 -0.913951 2.018626 48 1 0 -4.862149 -1.794701 2.226671 49 1 0 -3.467823 -0.892675 2.783134 50 1 0 -4.871604 -0.034536 2.163269 51 6 0 -4.756952 1.050990 -0.342016 52 1 0 -5.401645 1.125287 -1.217461 53 1 0 -5.364771 1.140787 0.555226 54 17 0 -3.706755 2.538080 -0.394671 55 7 0 3.279080 5.217956 -0.238490 56 1 0 4.003741 5.456120 0.430123 57 1 0 3.535691 5.669386 -1.109563 58 1 0 2.429970 5.668322 0.083101 59 1 0 2.808928 2.835914 0.760738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2496417 0.1645463 0.1185850 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7819789239 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000026 0.000038 0.000038 Rot= 1.000000 -0.000014 0.000005 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) = -1298.97437258 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 0.13784334D+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 -0.000125954 -0.000276489 -0.000220018 2 6 0.000027115 -0.000319895 0.000152271 3 6 -0.000441905 -0.000166656 0.000056935 4 6 -0.000628157 0.000619711 -0.000309727 5 6 -0.001051355 0.000125101 -0.000297908 6 6 -0.005124744 0.000182376 -0.000801851 7 1 -0.000245473 0.000028745 0.000110331 8 1 0.000544811 -0.000122194 0.000109856 9 1 0.000030273 -0.000179628 -0.000048488 10 1 0.000081013 -0.000048787 0.000150164 11 1 0.000617527 -0.000277444 0.000165074 12 1 0.003481290 -0.001621257 0.000447021 13 6 0.000653374 -0.000776818 -0.000546627 14 1 0.000038984 0.000598200 -0.000081210 15 1 -0.000385559 -0.000025653 0.001015444 16 1 -0.000257497 0.000253047 -0.000171765 17 6 0.000524107 0.000969719 -0.001205371 18 1 -0.000088068 0.000110371 -0.000063193 19 1 -0.000333055 -0.000364527 -0.000109732 20 1 0.000553284 -0.000862610 0.001323000 21 6 -0.000434844 -0.001076323 -0.001412332 22 1 -0.000048795 -0.000111158 0.000085686 23 1 -0.000226591 0.000625760 0.001064465 24 1 0.000768478 0.000496779 0.000312371 25 6 0.000918809 -0.000150002 -0.000266728 26 1 -0.000057778 0.000238031 -0.000165674 27 1 -0.000772308 0.000254415 0.000211562 28 6 -0.000438300 0.000367456 -0.000053990 29 1 0.000228506 0.000063840 -0.000138351 30 1 -0.000024888 -0.000162869 -0.000294512 31 6 0.000428694 0.000615606 -0.002015154 32 1 0.000209483 -0.000410960 0.000469701 33 6 -0.000261879 0.000061262 0.002161936 34 6 -0.000351873 0.000450731 -0.000496393 35 1 0.000237226 0.000017057 -0.000160028 36 1 0.000118231 -0.000220243 0.000606390 37 1 -0.000072534 -0.000170209 -0.000195501 38 6 0.000196576 0.000100111 0.000306559 39 1 -0.000074294 0.000072525 -0.000036305 40 1 0.000017140 -0.000101467 -0.000103377 41 6 0.000211620 0.000120065 0.000062298 42 1 -0.000091378 -0.000024039 -0.000037944 43 1 -0.000080620 -0.000023699 -0.000005305 44 6 0.000126687 -0.000100464 -0.000005932 45 6 0.000010554 -0.000110393 0.000120959 46 1 0.000020897 0.000038576 -0.000037256 47 6 0.000309389 -0.000066297 -0.001176068 48 1 -0.000809454 -0.001262463 0.000095226 49 1 0.001309721 -0.000014622 0.000943599 50 1 -0.000701852 0.001293572 0.000138120 51 6 -0.000089184 -0.000139500 0.000125812 52 1 0.000110255 0.000076245 -0.000019965 53 1 0.000037501 0.000035159 -0.000087270 54 17 -0.000492251 -0.000321320 -0.000050018 55 7 0.000933450 -0.000825825 0.000469868 56 1 0.000187454 0.000163501 0.000055482 57 1 -0.000139378 -0.000063987 -0.000440564 58 1 -0.000699119 0.000658205 -0.000046874 59 1 0.001616636 0.001761634 0.000341299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124744 RMS 0.000718460 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 = 0.16436 NET REACTION COORDINATE UP TO THIS POINT = 26.03438 # 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 2.458462 1.218767 -0.592584 2 6 0 1.624371 -0.168042 -0.548354 3 6 0 2.046274 -0.895244 0.659989 4 6 0 1.683159 -0.263719 1.942540 5 6 0 2.504469 1.070486 1.974005 6 6 0 2.210040 1.923575 0.751151 7 1 0 0.611195 0.203006 -0.362881 8 1 0 0.625669 0.001216 1.975721 9 1 0 1.935668 -0.884530 2.803163 10 1 0 2.222141 1.592130 2.892469 11 1 0 3.571966 0.842421 2.061342 12 1 0 1.168085 2.244508 0.790189 13 6 0 1.869286 2.088665 -1.707174 14 1 0 2.265357 3.101533 -1.579086 15 1 0 2.153220 1.740888 -2.702386 16 1 0 0.776676 2.141655 -1.651823 17 6 0 3.949386 1.011878 -0.865886 18 1 0 4.115624 0.445560 -1.786065 19 1 0 4.420125 1.988952 -0.995641 20 1 0 4.476925 0.500789 -0.053717 21 6 0 3.184791 -1.845253 0.693998 22 1 0 2.966564 -2.686910 1.357143 23 1 0 3.499877 -2.208957 -0.277944 24 1 0 4.034074 -1.320249 1.158072 25 6 0 1.599393 -0.985508 -1.832569 26 1 0 1.437744 -0.328826 -2.688867 27 1 0 2.550345 -1.495444 -2.011787 28 6 0 0.437370 -2.003360 -1.769412 29 1 0 -0.506196 -1.455354 -1.794085 30 1 0 0.467593 -2.627545 -2.668021 31 6 0 -0.148580 -2.611099 0.605329 32 1 0 0.010052 -3.306619 1.430737 33 6 0 0.528708 -2.871902 -0.546584 34 6 0 1.368871 -4.108122 -0.673445 35 1 0 2.302142 -3.928511 -1.217659 36 1 0 1.600355 -4.561362 0.293800 37 1 0 0.814511 -4.852641 -1.258788 38 6 0 -1.230728 -1.597633 0.815470 39 1 0 -1.243567 -1.294750 1.868061 40 1 0 -1.058641 -0.692653 0.227863 41 6 0 -2.642455 -2.111977 0.437694 42 1 0 -2.633888 -2.433022 -0.608041 43 1 0 -2.891094 -2.990357 1.041880 44 6 0 -3.656473 -1.008618 0.643614 45 6 0 -3.910984 -0.169642 -0.372650 46 1 0 -3.421006 -0.355784 -1.327338 47 6 0 -4.248728 -0.915000 2.018710 48 1 0 -4.895604 -1.778337 2.207728 49 1 0 -3.468987 -0.936520 2.786698 50 1 0 -4.840119 -0.014455 2.176864 51 6 0 -4.757338 1.050094 -0.341556 52 1 0 -5.401558 1.124123 -1.217236 53 1 0 -5.365639 1.139593 0.555308 54 17 0 -3.707797 2.537391 -0.394545 55 7 0 3.279954 5.216631 -0.236166 56 1 0 4.009031 5.455861 0.426493 57 1 0 3.536947 5.654687 -1.112305 58 1 0 2.436806 5.683312 0.078751 59 1 0 2.817633 2.840895 0.765386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2497257 0.1645316 0.1185955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8036738065 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000185 -0.000031 0.000017 Rot= 1.000000 0.000005 -0.000000 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) = -1298.97439259 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 0.13806153D+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 0.000372292 -0.000382145 0.000176800 2 6 0.000610014 0.000400147 -0.000567329 3 6 0.000246157 -0.000800559 0.000200619 4 6 0.000350163 -0.000167312 -0.000338129 5 6 0.000551073 0.000179578 -0.000321769 6 6 0.005967916 -0.000128682 0.001046641 7 1 -0.000356122 0.000191615 0.000026043 8 1 -0.000848319 0.000262711 0.000032743 9 1 0.000129204 -0.000286056 0.000436469 10 1 -0.000041708 -0.000038322 -0.000015624 11 1 -0.000430307 0.000164487 -0.000172477 12 1 -0.003646419 0.001779389 -0.000256023 13 6 -0.000538699 0.000543107 0.000067448 14 1 -0.000331828 -0.000306282 -0.000413275 15 1 -0.000054150 -0.000133764 -0.000207771 16 1 0.000890636 0.000196169 0.000052214 17 6 -0.000045825 -0.001721635 0.001747982 18 1 -0.000099188 0.000001412 0.000041351 19 1 0.000242627 0.000416715 0.000228335 20 1 -0.000592082 0.001216472 -0.001569982 21 6 0.000046918 0.001342034 0.001732652 22 1 0.000202918 0.000545614 -0.000449837 23 1 0.000372885 -0.000467913 -0.000883013 24 1 -0.001107161 -0.000905414 -0.000485974 25 6 0.000060790 0.000056189 0.000004388 26 1 -0.000041740 0.000029993 -0.000012384 27 1 -0.000094277 -0.000020826 0.000182215 28 6 0.000720181 -0.000398113 0.000218543 29 1 -0.000775978 0.000272698 -0.000002263 30 1 -0.000021729 -0.000011073 0.000163236 31 6 0.000261150 0.000198805 0.000581266 32 1 -0.000120210 0.000192483 -0.000418301 33 6 -0.000098435 0.000244404 -0.000561647 34 6 0.000666513 -0.000363683 0.000097998 35 1 -0.000757821 -0.000205542 0.000474979 36 1 -0.000158215 0.000246854 -0.000866300 37 1 0.000327007 0.000475887 0.000326323 38 6 0.000067194 0.000132260 0.000091776 39 1 0.000032565 -0.000066986 -0.000112347 40 1 -0.000007640 -0.000006782 -0.000100684 41 6 0.000135355 0.000160434 0.000001648 42 1 -0.000065450 0.000005796 -0.000041782 43 1 -0.000031850 -0.000172927 0.000111358 44 6 0.000080102 0.000129768 0.000012734 45 6 0.000101520 -0.000075423 0.000066421 46 1 0.000008758 0.000008855 0.000000122 47 6 -0.000061920 -0.000297250 -0.000398772 48 1 -0.000140573 -0.000210973 0.000141080 49 1 0.000413397 -0.000041675 0.000202216 50 1 -0.000153581 0.000365423 0.000005908 51 6 -0.000024134 -0.000159676 0.000114184 52 1 0.000023553 0.000044562 -0.000051984 53 1 0.000014304 0.000017519 -0.000022103 54 17 -0.000448390 -0.000222812 -0.000032809 55 7 -0.000133859 -0.000917991 0.000834999 56 1 0.000385210 0.000338636 0.000425973 57 1 0.000615193 0.000270439 -0.001684573 58 1 -0.000527439 0.000270477 0.000440138 59 1 -0.002140549 -0.002191120 -0.000299651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967916 RMS 0.000752975 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 26.20375 # 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 2.458982 1.217189 -0.591107 2 6 0 1.624528 -0.166440 -0.549220 3 6 0 2.045270 -0.896267 0.660825 4 6 0 1.681682 -0.264123 1.942829 5 6 0 2.505819 1.070293 1.973945 6 6 0 2.212807 1.921149 0.753426 7 1 0 0.609698 0.205694 -0.365350 8 1 0 0.623005 0.005770 1.974772 9 1 0 1.931230 -0.886706 2.805210 10 1 0 2.224711 1.590817 2.893234 11 1 0 3.572064 0.840947 2.058262 12 1 0 1.162628 2.253831 0.787585 13 6 0 1.869769 2.088966 -1.707284 14 1 0 2.269318 3.099140 -1.591851 15 1 0 2.144268 1.731213 -2.700880 16 1 0 0.780328 2.150581 -1.645129 17 6 0 3.948526 1.010156 -0.863783 18 1 0 4.113698 0.444937 -1.784755 19 1 0 4.419965 1.988181 -0.992802 20 1 0 4.479324 0.505641 -0.057070 21 6 0 3.183655 -1.842325 0.693830 22 1 0 2.964707 -2.684764 1.352142 23 1 0 3.501579 -2.206857 -0.278911 24 1 0 4.029928 -1.324303 1.160844 25 6 0 1.599574 -0.984615 -1.832838 26 1 0 1.436994 -0.328453 -2.690226 27 1 0 2.547001 -1.496518 -2.008916 28 6 0 0.437648 -2.002726 -1.769057 29 1 0 -0.510114 -1.456747 -1.795701 30 1 0 0.468088 -2.628707 -2.666746 31 6 0 -0.148276 -2.609587 0.604517 32 1 0 0.011604 -3.304576 1.429926 33 6 0 0.529385 -2.870644 -0.546273 34 6 0 1.369254 -4.106953 -0.674107 35 1 0 2.302150 -3.929152 -1.213760 36 1 0 1.598023 -4.561838 0.290573 37 1 0 0.816037 -4.848386 -1.261259 38 6 0 -1.230390 -1.596593 0.814070 39 1 0 -1.242561 -1.290524 1.865458 40 1 0 -1.058972 -0.693896 0.222847 41 6 0 -2.642147 -2.112295 0.438221 42 1 0 -2.634875 -2.435015 -0.607038 43 1 0 -2.889789 -2.990351 1.044196 44 6 0 -3.656251 -1.008878 0.643822 45 6 0 -3.910551 -0.169888 -0.372323 46 1 0 -3.419734 -0.355310 -1.326729 47 6 0 -4.248827 -0.916454 2.018777 48 1 0 -4.922577 -1.762845 2.195024 49 1 0 -3.469829 -0.974390 2.786755 50 1 0 -4.811146 0.001069 2.189058 51 6 0 -4.757710 1.049208 -0.341388 52 1 0 -5.400801 1.123122 -1.217936 53 1 0 -5.366958 1.138391 0.554842 54 17 0 -3.708990 2.536879 -0.394438 55 7 0 3.281055 5.216822 -0.235933 56 1 0 4.015693 5.470724 0.414377 57 1 0 3.539216 5.623914 -1.128803 58 1 0 2.444697 5.703093 0.069656 59 1 0 2.806422 2.835858 0.761433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498234 0.1645119 0.1186050 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0851112878 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000071 0.000033 -0.000317 Rot= 1.000000 0.000049 -0.000021 0.000014 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) = -1298.97443747 A.U. after 11 cycles NFock= 11 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 0.13809010D+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 -0.000274802 0.000626386 -0.000062350 2 6 -0.000578870 0.000048525 0.000389188 3 6 -0.001049327 0.001104223 -0.000836104 4 6 -0.000701962 0.000001638 0.000468898 5 6 -0.000308752 -0.000732153 0.000494861 6 6 -0.005142065 -0.000704706 -0.001150429 7 1 0.000621984 -0.000262791 0.000028963 8 1 0.000650440 -0.000266796 -0.000031339 9 1 -0.000020960 0.000489283 -0.000417407 10 1 0.000027861 0.000022321 0.000044472 11 1 0.000327311 -0.000051894 0.000113590 12 1 0.002487198 -0.001528851 0.000101829 13 6 0.000252392 -0.001397379 0.000576290 14 1 0.000717648 0.000884131 0.000273241 15 1 0.000070579 -0.000110393 -0.000649503 16 1 -0.000693892 -0.000068860 0.000108003 17 6 -0.000237401 0.000864235 -0.001286115 18 1 0.000103451 -0.000008483 0.000004883 19 1 -0.000235913 -0.000050842 -0.000090514 20 1 0.000600236 -0.000981199 0.001247259 21 6 -0.000233748 -0.000910467 -0.000944850 22 1 -0.000169304 -0.000710488 0.000512891 23 1 -0.000043984 0.000199983 0.000074609 24 1 0.000893754 0.000719152 0.000529407 25 6 -0.001787224 0.000718020 0.000043420 26 1 0.000255510 -0.000335574 0.000335585 27 1 0.001479140 -0.000556251 -0.000360002 28 6 -0.000922622 0.000163774 -0.000243153 29 1 0.000869852 -0.000336370 0.000118598 30 1 0.000102116 0.000171658 0.000211683 31 6 0.000238522 0.000102840 0.001393826 32 1 -0.000231073 0.000129936 -0.000255839 33 6 0.000265464 0.000290100 -0.001271890 34 6 -0.000508962 0.000358955 0.000544683 35 1 0.000751176 0.000331686 -0.000558941 36 1 0.000031152 -0.000326677 0.000486975 37 1 -0.000259474 -0.000268836 -0.000245229 38 6 -0.000060370 0.000212572 -0.000346497 39 1 0.000036369 -0.000045983 0.000042535 40 1 -0.000033562 0.000077426 0.000022349 41 6 -0.000009903 -0.000152449 0.000133009 42 1 -0.000007969 0.000015284 -0.000021479 43 1 -0.000008430 0.000086559 -0.000051723 44 6 0.000175371 -0.000052615 -0.000005193 45 6 0.000129935 -0.000046596 0.000047852 46 1 -0.000005198 -0.000000205 0.000003976 47 6 0.000076171 -0.000347582 0.000088911 48 1 0.000119465 0.000246333 0.000064670 49 1 -0.000101521 0.000076172 -0.000078454 50 1 -0.000081546 -0.000024234 -0.000001422 51 6 -0.000000032 -0.000128917 -0.000010332 52 1 -0.000047617 -0.000014736 0.000011389 53 1 0.000004945 -0.000012228 0.000015317 54 17 -0.000396152 -0.000125282 0.000012229 55 7 -0.000273339 -0.000091516 -0.000541799 56 1 0.000771239 0.000292321 0.000699374 57 1 -0.000056944 -0.000261774 -0.000106523 58 1 -0.000092803 0.000000897 -0.000039219 59 1 0.002516444 0.002678717 0.000361539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142065 RMS 0.000708359 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 = 0.17031 NET REACTION COORDINATE UP TO THIS POINT = 26.37407 # 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 2.458587 1.219484 -0.590875 2 6 0 1.623853 -0.166148 -0.548404 3 6 0 2.044114 -0.894864 0.659580 4 6 0 1.680568 -0.264667 1.942914 5 6 0 2.504338 1.067926 1.974515 6 6 0 2.210139 1.922835 0.753183 7 1 0 0.610652 0.205312 -0.362634 8 1 0 0.623184 0.003344 1.975830 9 1 0 1.932409 -0.884780 2.803462 10 1 0 2.225892 1.588937 2.894568 11 1 0 3.571074 0.837430 2.057721 12 1 0 1.165055 2.247083 0.789656 13 6 0 1.869734 2.086810 -1.706869 14 1 0 2.284379 3.095893 -1.600360 15 1 0 2.133460 1.721355 -2.702309 16 1 0 0.780227 2.162665 -1.637039 17 6 0 3.948717 1.011555 -0.863786 18 1 0 4.113107 0.447623 -1.785612 19 1 0 4.419259 1.989694 -0.989400 20 1 0 4.478266 0.500813 -0.054712 21 6 0 3.183608 -1.844259 0.694151 22 1 0 2.966079 -2.686624 1.355826 23 1 0 3.502068 -2.208285 -0.278231 24 1 0 4.030524 -1.320413 1.160248 25 6 0 1.598735 -0.985143 -1.831170 26 1 0 1.439331 -0.330531 -2.687628 27 1 0 2.553500 -1.493920 -2.010024 28 6 0 0.437616 -2.002715 -1.769688 29 1 0 -0.506605 -1.455014 -1.795069 30 1 0 0.470183 -2.625701 -2.667921 31 6 0 -0.145805 -2.607666 0.607190 32 1 0 0.010546 -3.303004 1.429463 33 6 0 0.527805 -2.870552 -0.549117 34 6 0 1.369138 -4.106168 -0.674414 35 1 0 2.302917 -3.924485 -1.215825 36 1 0 1.597939 -4.562996 0.289793 37 1 0 0.816995 -4.848036 -1.263042 38 6 0 -1.230181 -1.595456 0.812996 39 1 0 -1.243146 -1.286598 1.863626 40 1 0 -1.060087 -0.693809 0.219602 41 6 0 -2.641744 -2.113141 0.438183 42 1 0 -2.634897 -2.436677 -0.606835 43 1 0 -2.889371 -2.990259 1.044939 44 6 0 -3.655682 -1.009575 0.643630 45 6 0 -3.909554 -0.170164 -0.372293 46 1 0 -3.418342 -0.354980 -1.326504 47 6 0 -4.248091 -0.916956 2.018695 48 1 0 -4.937353 -1.750014 2.190157 49 1 0 -3.470937 -0.994790 2.785717 50 1 0 -4.792965 0.009418 2.195395 51 6 0 -4.757593 1.048342 -0.341401 52 1 0 -5.400855 1.121808 -1.217937 53 1 0 -5.367152 1.136700 0.554715 54 17 0 -3.709764 2.536667 -0.394153 55 7 0 3.282494 5.217267 -0.234130 56 1 0 4.026810 5.491050 0.400260 57 1 0 3.541145 5.575276 -1.149289 58 1 0 2.453481 5.726192 0.054984 59 1 0 2.817995 2.841450 0.770150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498570 0.1645134 0.1186145 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0956933350 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000314 -0.000006 -0.000190 Rot= 1.000000 0.000054 -0.000016 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) = -1298.97445275 A.U. after 11 cycles NFock= 11 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 0.13623275D+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 0.000117186 -0.000557783 0.000318808 2 6 0.000156898 0.000203772 -0.000188554 3 6 0.000171773 -0.001227841 0.000717740 4 6 -0.000011537 0.000372947 -0.000780327 5 6 0.000121732 0.000344530 -0.000458594 6 6 0.004028892 0.001684303 0.000935848 7 1 -0.000278932 0.000144073 -0.000076325 8 1 -0.000418059 0.000056435 0.000028409 9 1 0.000146934 -0.000649213 0.000658067 10 1 -0.000057363 -0.000030245 -0.000084429 11 1 -0.000063249 0.000146396 -0.000008820 12 1 -0.001262963 0.000878958 0.000018999 13 6 0.000515302 0.001534846 -0.000789698 14 1 -0.000592015 -0.001189194 0.000006131 15 1 -0.000204736 0.000157533 0.000331686 16 1 0.000294928 -0.000151279 0.000055136 17 6 0.000023063 -0.000774159 0.000923926 18 1 0.000167691 0.000070053 -0.000029465 19 1 0.000226442 0.000129098 -0.000055049 20 1 -0.000472434 0.000532967 -0.000809253 21 6 -0.000168507 0.000732148 0.000501937 22 1 -0.000020714 0.000301153 -0.000277998 23 1 -0.000012582 0.000004784 -0.000041588 24 1 -0.000372000 -0.000378641 -0.000191335 25 6 0.002246197 -0.000615923 -0.000047036 26 1 -0.000347163 0.000566633 -0.000736936 27 1 -0.001710348 0.000484135 0.000524777 28 6 0.000191940 0.000243514 -0.000028478 29 1 -0.000506205 0.000169585 -0.000107114 30 1 -0.000121122 -0.000336911 -0.000353827 31 6 0.000149900 0.000971332 -0.003181694 32 1 0.000352073 -0.000813628 0.001024245 33 6 -0.000248278 -0.000129523 0.002770937 34 6 0.000298193 0.000389310 -0.000743606 35 1 -0.000373795 -0.000208317 0.000268709 36 1 0.000014701 0.000058473 0.000254550 37 1 -0.000017684 -0.000095166 -0.000146070 38 6 0.000143258 0.000089080 -0.000056939 39 1 -0.000016183 0.000004986 0.000033701 40 1 0.000008224 -0.000001342 0.000083557 41 6 0.000096506 0.000056322 0.000002788 42 1 0.000018119 0.000004187 -0.000012711 43 1 0.000024863 -0.000089101 0.000067770 44 6 0.000103970 -0.000095821 -0.000064437 45 6 0.000074846 -0.000068755 0.000096851 46 1 0.000025430 -0.000029767 -0.000053537 47 6 0.000381970 0.000251064 -0.000186311 48 1 -0.000337703 -0.000536218 0.000007833 49 1 0.000210708 0.000097964 0.000258738 50 1 -0.000204198 0.000267077 0.000010689 51 6 0.000005198 -0.000146654 0.000020098 52 1 -0.000004020 -0.000015933 0.000026769 53 1 0.000017730 0.000004477 0.000037739 54 17 -0.000425047 -0.000124197 0.000007341 55 7 0.001524479 0.000320079 -0.000425082 56 1 -0.000711596 -0.000088714 -0.000569045 57 1 -0.000631075 -0.000235131 0.001363725 58 1 0.000281276 -0.000022110 -0.000397476 59 1 -0.002550914 -0.002660647 -0.000455772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028892 RMS 0.000712412 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 = 0.16998 NET REACTION COORDINATE UP TO THIS POINT = 26.54405 # 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 2.459578 1.217657 -0.589892 2 6 0 1.623394 -0.165182 -0.549285 3 6 0 2.041646 -0.896994 0.660314 4 6 0 1.678997 -0.264493 1.942576 5 6 0 2.504693 1.068439 1.975049 6 6 0 2.212800 1.922512 0.754226 7 1 0 0.609528 0.205646 -0.364711 8 1 0 0.621499 0.004576 1.975976 9 1 0 1.929377 -0.887507 2.803986 10 1 0 2.222681 1.587599 2.895160 11 1 0 3.571098 0.838824 2.060975 12 1 0 1.164633 2.248380 0.789792 13 6 0 1.871129 2.088250 -1.706225 14 1 0 2.284640 3.095034 -1.600147 15 1 0 2.127206 1.722122 -2.702925 16 1 0 0.782960 2.164625 -1.632905 17 6 0 3.949454 1.010103 -0.862030 18 1 0 4.117226 0.449006 -1.785147 19 1 0 4.421514 1.988493 -0.985410 20 1 0 4.478178 0.500495 -0.054582 21 6 0 3.181380 -1.843400 0.694383 22 1 0 2.964131 -2.686572 1.354214 23 1 0 3.501891 -2.205377 -0.277643 24 1 0 4.026720 -1.321789 1.162157 25 6 0 1.600152 -0.983300 -1.833393 26 1 0 1.437586 -0.328141 -2.691973 27 1 0 2.547032 -1.495612 -2.006724 28 6 0 0.437573 -2.001122 -1.769954 29 1 0 -0.508289 -1.454388 -1.795809 30 1 0 0.468067 -2.627442 -2.667579 31 6 0 -0.147570 -2.606419 0.602665 32 1 0 0.013590 -3.300887 1.430531 33 6 0 0.531255 -2.868099 -0.545458 34 6 0 1.369796 -4.104669 -0.675244 35 1 0 2.303740 -3.926018 -1.216250 36 1 0 1.598622 -4.560680 0.290966 37 1 0 0.815038 -4.845752 -1.264507 38 6 0 -1.230320 -1.594636 0.812014 39 1 0 -1.243503 -1.288117 1.863318 40 1 0 -1.060721 -0.691654 0.220831 41 6 0 -2.641190 -2.113391 0.438219 42 1 0 -2.634364 -2.437050 -0.606744 43 1 0 -2.887682 -2.990766 1.045262 44 6 0 -3.654939 -1.010326 0.644082 45 6 0 -3.909131 -0.171127 -0.371899 46 1 0 -3.418074 -0.355643 -1.326259 47 6 0 -4.248445 -0.917298 2.018885 48 1 0 -4.945378 -1.745983 2.184966 49 1 0 -3.474197 -1.003438 2.788348 50 1 0 -4.787031 0.012830 2.197280 51 6 0 -4.758113 1.046488 -0.339992 52 1 0 -5.403389 1.119362 -1.214990 53 1 0 -5.365813 1.133690 0.557420 54 17 0 -3.712008 2.535924 -0.393811 55 7 0 3.286587 5.216149 -0.233404 56 1 0 4.030973 5.519847 0.385203 57 1 0 3.543643 5.527382 -1.167807 58 1 0 2.461838 5.746667 0.030689 59 1 0 2.805151 2.838830 0.764791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499833 0.1644549 0.1186101 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.2755856891 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000117 0.000001 -0.000238 Rot= 1.000000 0.000076 -0.000021 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) = -1298.97445249 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 0.13763030D+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 -0.000167782 0.000289866 -0.000236593 2 6 0.000292318 -0.000271795 0.000097644 3 6 -0.000224970 0.000642516 -0.000565690 4 6 0.000097902 -0.000452676 0.000308207 5 6 -0.000115088 -0.000014115 0.000115706 6 6 -0.002831326 -0.002245980 -0.000309940 7 1 -0.000078743 0.000182545 -0.000084411 8 1 -0.000129215 0.000081839 -0.000048072 9 1 -0.000042054 0.000317168 -0.000210417 10 1 0.000092080 0.000088405 -0.000172947 11 1 0.000080687 -0.000095306 0.000037918 12 1 0.000327061 -0.000388907 -0.000021693 13 6 0.000051718 -0.000417392 -0.000131517 14 1 0.000189524 0.000084367 0.000074605 15 1 0.000340974 0.000104344 0.000215667 16 1 -0.000487139 -0.000013806 0.000190639 17 6 0.000134114 0.000193287 -0.000256173 18 1 -0.000056576 -0.000037613 0.000065698 19 1 -0.000113089 -0.000093361 0.000013779 20 1 0.000122407 -0.000288718 0.000225566 21 6 -0.000207077 -0.000195684 0.000263625 22 1 -0.000063680 -0.000104679 -0.000081236 23 1 -0.000005716 -0.000152563 -0.000320502 24 1 0.000289101 0.000261398 0.000244797 25 6 -0.002515108 0.000944893 0.000104158 26 1 0.000434853 -0.000462161 0.000571767 27 1 0.001873335 -0.000696450 -0.000557444 28 6 0.000207180 -0.000260921 0.000145989 29 1 0.000102914 -0.000075644 0.000073983 30 1 0.000044367 0.000210179 0.000347123 31 6 0.000185527 -0.000529865 0.003928166 32 1 -0.000475911 0.000787790 -0.001068594 33 6 0.000285935 0.000344002 -0.003538970 34 6 0.000195610 -0.000507180 0.000691746 35 1 -0.000161955 0.000058683 0.000074530 36 1 -0.000134451 0.000026350 -0.000698175 37 1 0.000284101 0.000434593 0.000438369 38 6 -0.000150404 0.000171423 -0.000138109 39 1 0.000169934 -0.000054240 0.000022054 40 1 -0.000076265 0.000047028 -0.000065722 41 6 0.000025724 -0.000052376 -0.000092468 42 1 -0.000063185 0.000006330 -0.000027237 43 1 0.000033121 -0.000022979 0.000035046 44 6 -0.000024714 0.000095000 0.000003355 45 6 0.000071164 -0.000076036 0.000077130 46 1 0.000005161 -0.000031576 -0.000047985 47 6 0.000034139 0.000013079 -0.000097900 48 1 -0.000034023 -0.000204535 0.000088786 49 1 0.000118309 0.000046583 0.000014557 50 1 -0.000093441 0.000066724 -0.000024166 51 6 0.000016269 -0.000083662 0.000109013 52 1 -0.000000387 0.000000242 -0.000047102 53 1 -0.000045673 0.000049284 0.000036199 54 17 -0.000430157 -0.000128508 -0.000028190 55 7 0.000177930 0.001070491 -0.002178232 56 1 0.000419241 -0.000028707 -0.000137041 57 1 -0.000596122 -0.000488738 0.002792358 58 1 0.000450557 -0.000598779 -0.000519788 59 1 0.002170994 0.002456543 0.000298132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003928166 RMS 0.000705672 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 = 0.16565 NET REACTION COORDINATE UP TO THIS POINT = 26.70970 # 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 2.459361 1.217627 -0.589154 2 6 0 1.623105 -0.165107 -0.548940 3 6 0 2.039323 -0.896642 0.660087 4 6 0 1.676047 -0.265008 1.942777 5 6 0 2.502113 1.067261 1.974951 6 6 0 2.209995 1.921019 0.754747 7 1 0 0.608873 0.209290 -0.366428 8 1 0 0.617937 0.007207 1.974245 9 1 0 1.924398 -0.887357 2.804995 10 1 0 2.220122 1.588386 2.893839 11 1 0 3.568475 0.836864 2.061484 12 1 0 1.163196 2.246820 0.790251 13 6 0 1.871545 2.088265 -1.704333 14 1 0 2.275703 3.097250 -1.587685 15 1 0 2.138943 1.732297 -2.702900 16 1 0 0.781818 2.154868 -1.637935 17 6 0 3.949952 1.009227 -0.859290 18 1 0 4.117911 0.450111 -1.783518 19 1 0 4.422045 1.987445 -0.978870 20 1 0 4.477300 0.496409 -0.052417 21 6 0 3.179417 -1.842988 0.694779 22 1 0 2.961543 -2.685592 1.353682 23 1 0 3.498176 -2.206388 -0.277933 24 1 0 4.025454 -1.320249 1.160749 25 6 0 1.597960 -0.982274 -1.833001 26 1 0 1.437881 -0.326833 -2.689614 27 1 0 2.551183 -1.492334 -2.011875 28 6 0 0.437198 -2.000438 -1.771484 29 1 0 -0.510001 -1.454852 -1.796801 30 1 0 0.469110 -2.625298 -2.668936 31 6 0 -0.141574 -2.602305 0.607704 32 1 0 0.016168 -3.297028 1.430721 33 6 0 0.529152 -2.867313 -0.550748 34 6 0 1.369663 -4.103299 -0.676840 35 1 0 2.303915 -3.923029 -1.214776 36 1 0 1.595323 -4.561697 0.286551 37 1 0 0.817836 -4.842323 -1.267978 38 6 0 -1.228491 -1.592519 0.813446 39 1 0 -1.242804 -1.286162 1.864809 40 1 0 -1.060602 -0.688932 0.222497 41 6 0 -2.638675 -2.113783 0.438204 42 1 0 -2.631280 -2.437259 -0.606802 43 1 0 -2.883895 -2.991452 1.045360 44 6 0 -3.653894 -1.011506 0.643928 45 6 0 -3.908266 -0.171999 -0.371626 46 1 0 -3.417471 -0.355665 -1.326321 47 6 0 -4.249318 -0.919780 2.018049 48 1 0 -4.946382 -1.749303 2.181837 49 1 0 -3.476477 -1.006619 2.788874 50 1 0 -4.788620 0.009920 2.196346 51 6 0 -4.758462 1.044730 -0.337942 52 1 0 -5.406387 1.116806 -1.211061 53 1 0 -5.363830 1.131059 0.561189 54 17 0 -3.714180 2.535326 -0.393906 55 7 0 3.295455 5.216947 -0.236645 56 1 0 4.038842 5.536406 0.377773 57 1 0 3.557310 5.502290 -1.176182 58 1 0 2.469058 5.753367 0.006242 59 1 0 2.812777 2.839764 0.769993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2500984 0.1644164 0.1186159 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.4887496040 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000132 0.000043 -0.000137 Rot= 1.000000 0.000025 -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) = -1298.97448205 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 0.13744795D+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 0.000126803 -0.000405328 -0.000036141 2 6 -0.000784531 0.000526761 -0.000212405 3 6 -0.000474695 -0.000235624 0.000235266 4 6 -0.000811391 0.000227709 0.000077483 5 6 -0.000108649 -0.000281314 0.000425980 6 6 0.001569136 0.001478086 -0.000000941 7 1 0.000537897 -0.000319869 -0.000011534 8 1 0.000664166 -0.000314234 0.000013314 9 1 -0.000023213 0.000152350 -0.000225650 10 1 0.000103525 -0.000024033 -0.000010435 11 1 -0.000016766 0.000051131 -0.000021318 12 1 -0.000201849 0.000223731 -0.000066483 13 6 -0.000100050 -0.000347692 -0.000949440 14 1 0.000234893 0.000393514 -0.000074772 15 1 0.000059259 0.000126751 0.000864207 16 1 -0.000159219 0.000031473 0.000076170 17 6 -0.000215710 -0.000051773 0.000004169 18 1 -0.000004330 0.000011148 0.000029033 19 1 0.000148612 0.000183146 -0.000094535 20 1 -0.000058201 -0.000067689 0.000033355 21 6 0.000016600 0.000110144 -0.000451678 22 1 -0.000041672 -0.000440477 0.000376564 23 1 0.000009518 0.000068563 0.000019862 24 1 0.000128124 0.000008582 0.000176626 25 6 0.001619087 -0.000487413 -0.000137190 26 1 -0.000189250 0.000325102 -0.000319250 27 1 -0.001214653 0.000420339 0.000371995 28 6 -0.000889627 0.000371967 -0.000277006 29 1 0.000459535 -0.000095938 -0.000062645 30 1 0.000006669 -0.000071857 -0.000214113 31 6 0.000257922 0.000761367 -0.003554889 32 1 0.000387492 -0.000655701 0.000808793 33 6 -0.000333259 -0.000021971 0.003258592 34 6 -0.000393817 0.000665656 -0.000255054 35 1 0.000435622 0.000089632 -0.000279845 36 1 0.000086123 -0.000195465 0.000657156 37 1 -0.000275635 -0.000456748 -0.000346481 38 6 0.000238111 -0.000063882 0.000214987 39 1 -0.000025144 0.000072182 0.000000530 40 1 0.000048898 -0.000060219 -0.000022786 41 6 0.000182884 0.000095155 0.000135676 42 1 0.000001506 0.000006219 -0.000023587 43 1 -0.000022751 -0.000009999 -0.000001657 44 6 0.000124645 -0.000128594 0.000078505 45 6 0.000021150 -0.000024083 0.000029945 46 1 0.000018114 0.000008834 -0.000014432 47 6 -0.000028354 -0.000260258 -0.000077273 48 1 0.000094066 -0.000005867 0.000086101 49 1 0.000118134 0.000056521 -0.000017621 50 1 -0.000094355 0.000048610 0.000004514 51 6 -0.000022482 -0.000070831 0.000114480 52 1 0.000034628 0.000028618 -0.000072028 53 1 -0.000039224 0.000062196 -0.000027243 54 17 -0.000444577 -0.000157174 -0.000054852 55 7 0.001429286 0.000575624 -0.000817273 56 1 -0.000917596 -0.000358977 -0.000787360 57 1 -0.000127939 -0.000081801 0.001446391 58 1 0.000072595 -0.000194371 0.000104070 59 1 -0.001216057 -0.001291928 -0.000125845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554889 RMS 0.000556486 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 = 0.15981 NET REACTION COORDINATE UP TO THIS POINT = 26.86951 # 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 2.459399 1.217167 -0.588532 2 6 0 1.621995 -0.163566 -0.550071 3 6 0 2.035547 -0.897727 0.659474 4 6 0 1.672200 -0.264832 1.942040 5 6 0 2.499402 1.065952 1.976928 6 6 0 2.211501 1.921885 0.755490 7 1 0 0.609312 0.208641 -0.366962 8 1 0 0.615645 0.005061 1.973554 9 1 0 1.920540 -0.886464 2.802876 10 1 0 2.217821 1.587723 2.895417 11 1 0 3.564947 0.834377 2.063900 12 1 0 1.164008 2.250008 0.788498 13 6 0 1.873791 2.090024 -1.704663 14 1 0 2.267914 3.103228 -1.572890 15 1 0 2.161400 1.745287 -2.701691 16 1 0 0.782005 2.141624 -1.651916 17 6 0 3.949644 1.008466 -0.858033 18 1 0 4.116224 0.451717 -1.783856 19 1 0 4.423320 1.986974 -0.973634 20 1 0 4.476110 0.491921 -0.052508 21 6 0 3.176137 -1.845155 0.695857 22 1 0 2.960949 -2.685782 1.361343 23 1 0 3.493612 -2.212208 -0.275899 24 1 0 4.022384 -1.319597 1.158573 25 6 0 1.598902 -0.980723 -1.834331 26 1 0 1.436780 -0.323770 -2.690977 27 1 0 2.547415 -1.491761 -2.010555 28 6 0 0.436903 -1.998648 -1.771783 29 1 0 -0.507801 -1.451731 -1.797090 30 1 0 0.468370 -2.623862 -2.669342 31 6 0 -0.142304 -2.599810 0.603159 32 1 0 0.021568 -3.293053 1.430652 33 6 0 0.531967 -2.864262 -0.547554 34 6 0 1.370028 -4.100959 -0.677117 35 1 0 2.303284 -3.922532 -1.220017 36 1 0 1.599895 -4.557645 0.288128 37 1 0 0.813952 -4.841752 -1.265117 38 6 0 -1.227263 -1.590722 0.813451 39 1 0 -1.240256 -1.284935 1.864973 40 1 0 -1.059888 -0.686920 0.222838 41 6 0 -2.636518 -2.113172 0.438945 42 1 0 -2.627793 -2.436338 -0.606168 43 1 0 -2.880063 -2.991625 1.045470 44 6 0 -3.653448 -1.012833 0.644714 45 6 0 -3.908165 -0.172847 -0.370351 46 1 0 -3.416135 -0.354976 -1.324808 47 6 0 -4.248908 -0.923460 2.018651 48 1 0 -4.933352 -1.761696 2.187217 49 1 0 -3.474083 -0.996481 2.788144 50 1 0 -4.801142 -0.001349 2.193836 51 6 0 -4.759662 1.043007 -0.336356 52 1 0 -5.408441 1.113907 -1.208992 53 1 0 -5.364303 1.129215 0.563328 54 17 0 -3.716787 2.534408 -0.393838 55 7 0 3.304373 5.215676 -0.242057 56 1 0 4.031218 5.534774 0.388442 57 1 0 3.584048 5.509853 -1.170540 58 1 0 2.469304 5.745323 -0.013112 59 1 0 2.810888 2.837546 0.770263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2502411 0.1643601 0.1186178 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.7880765741 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000148 -0.000025 0.000089 Rot= 1.000000 -0.000007 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) = -1298.97451238 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 0.13856957D+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 0.000066205 0.000119755 -0.000004360 2 6 0.000739214 -0.000520461 0.000090822 3 6 0.000290192 -0.000235074 0.000044321 4 6 0.000277190 0.000061515 -0.000501227 5 6 -0.000333895 0.000440909 -0.000519419 6 6 -0.001337331 -0.000978723 0.000101408 7 1 -0.000649022 0.000318967 -0.000022595 8 1 -0.000594327 0.000253145 0.000019944 9 1 0.000123281 -0.000507710 0.000583001 10 1 -0.000012066 -0.000065543 0.000061159 11 1 0.000305565 -0.000083123 0.000067084 12 1 0.000397653 -0.000169966 0.000091193 13 6 0.000645841 0.000336901 -0.000321333 14 1 -0.000472627 -0.000595833 -0.000419955 15 1 -0.000293730 0.000083262 0.000845407 16 1 0.000272417 0.000304895 -0.000002204 17 6 0.000097703 -0.000077342 0.000148491 18 1 0.000179423 0.000043179 -0.000016633 19 1 -0.000028133 -0.000127950 -0.000159852 20 1 -0.000138770 0.000052649 -0.000107325 21 6 -0.000572933 -0.000240687 0.000448740 22 1 0.000051746 0.000503644 -0.000534609 23 1 0.000006442 0.000031242 0.000083366 24 1 0.000133374 0.000037011 0.000050247 25 6 -0.001420043 0.000875226 -0.000082517 26 1 0.000234437 -0.000240467 0.000175428 27 1 0.001145312 -0.000417639 -0.000227715 28 6 0.000618428 -0.000124962 0.000171515 29 1 -0.000474776 0.000140493 0.000038556 30 1 -0.000041093 -0.000078128 0.000063284 31 6 0.000131113 -0.000399343 0.003425876 32 1 -0.000381000 0.000551895 -0.000719999 33 6 0.000392657 0.000147465 -0.002984483 34 6 0.000330395 -0.000406919 0.000340974 35 1 -0.000344985 -0.000043024 0.000160063 36 1 -0.000081803 0.000076855 -0.000457699 37 1 0.000226983 0.000346508 0.000292632 38 6 -0.000081460 0.000282198 -0.000170492 39 1 0.000060005 -0.000081804 -0.000018116 40 1 -0.000087215 0.000047257 -0.000071436 41 6 0.000104600 0.000033884 -0.000082821 42 1 -0.000119123 0.000012113 -0.000026867 43 1 -0.000062703 -0.000038028 0.000047611 44 6 0.000028339 -0.000075607 -0.000022097 45 6 0.000020801 -0.000012260 0.000037907 46 1 -0.000028276 0.000010141 0.000030540 47 6 0.000048638 -0.000246188 -0.000290692 48 1 -0.000169847 -0.000293731 0.000069085 49 1 0.000370652 0.000090771 0.000310491 50 1 -0.000185096 0.000326914 0.000049763 51 6 -0.000043821 -0.000092712 0.000090056 52 1 0.000048819 0.000051678 -0.000053547 53 1 -0.000021875 0.000046330 -0.000057418 54 17 -0.000446963 -0.000154437 -0.000056270 55 7 -0.000742493 -0.000291111 0.000251765 56 1 0.000411696 0.000137161 0.000619398 57 1 0.000423361 0.000418313 -0.001048571 58 1 0.000306021 -0.000344881 0.000123437 59 1 0.000676902 0.000761380 0.000046688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425876 RMS 0.000495291 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 = 0.17040 NET REACTION COORDINATE UP TO THIS POINT = 27.03991 # 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 2.459891 1.217542 -0.588808 2 6 0 1.622259 -0.164109 -0.550088 3 6 0 2.034686 -0.898335 0.660057 4 6 0 1.670702 -0.264857 1.941732 5 6 0 2.499139 1.065888 1.975790 6 6 0 2.210536 1.920566 0.755517 7 1 0 0.607452 0.210804 -0.369800 8 1 0 0.612632 0.009520 1.970718 9 1 0 1.914593 -0.889375 2.805466 10 1 0 2.217290 1.585719 2.895435 11 1 0 3.565095 0.832682 2.064169 12 1 0 1.165353 2.249043 0.790663 13 6 0 1.876043 2.089913 -1.705213 14 1 0 2.265279 3.101574 -1.579419 15 1 0 2.162107 1.741381 -2.699066 16 1 0 0.784613 2.142791 -1.654171 17 6 0 3.949957 1.007887 -0.858042 18 1 0 4.118282 0.447804 -1.781695 19 1 0 4.423347 1.985043 -0.979864 20 1 0 4.475729 0.494891 -0.050478 21 6 0 3.174683 -1.844297 0.696596 22 1 0 2.958888 -2.683856 1.358810 23 1 0 3.490763 -2.211928 -0.275062 24 1 0 4.022120 -1.319122 1.157249 25 6 0 1.597744 -0.979626 -1.835254 26 1 0 1.436376 -0.322860 -2.691242 27 1 0 2.550119 -1.489432 -2.014717 28 6 0 0.436705 -1.998235 -1.773072 29 1 0 -0.511210 -1.452581 -1.797614 30 1 0 0.467808 -2.623415 -2.670589 31 6 0 -0.137468 -2.597095 0.608902 32 1 0 0.024912 -3.288597 1.433896 33 6 0 0.530253 -2.864162 -0.551605 34 6 0 1.369716 -4.100823 -0.676790 35 1 0 2.301413 -3.923652 -1.220932 36 1 0 1.599944 -4.554741 0.288471 37 1 0 0.812766 -4.842449 -1.261569 38 6 0 -1.226683 -1.589023 0.813194 39 1 0 -1.240488 -1.280180 1.863814 40 1 0 -1.060859 -0.686350 0.220020 41 6 0 -2.635867 -2.113165 0.439153 42 1 0 -2.628175 -2.436444 -0.605761 43 1 0 -2.879034 -2.991053 1.046471 44 6 0 -3.653436 -1.013292 0.645229 45 6 0 -3.908421 -0.172969 -0.369562 46 1 0 -3.415810 -0.354583 -1.323571 47 6 0 -4.248157 -0.924985 2.019559 48 1 0 -4.912312 -1.777526 2.197260 49 1 0 -3.470040 -0.972761 2.788195 50 1 0 -4.821045 -0.014433 2.188640 51 6 0 -4.760473 1.042583 -0.336999 52 1 0 -5.407104 1.112865 -1.211300 53 1 0 -5.367346 1.129517 0.561106 54 17 0 -3.718007 2.534214 -0.394145 55 7 0 3.307185 5.214808 -0.244054 56 1 0 4.017209 5.510566 0.418505 57 1 0 3.607748 5.550188 -1.154571 58 1 0 2.462346 5.727137 -0.013098 59 1 0 2.814291 2.836034 0.770891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2502874 0.1643247 0.1186266 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.7736102205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000018 -0.000002 0.000173 Rot= 1.000000 -0.000043 0.000021 -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) = -1298.97454154 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 0.13646541D+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 -0.000128246 -0.000269697 0.000047157 2 6 -0.000737660 0.000687043 -0.000117237 3 6 -0.000805519 0.000108467 -0.000313173 4 6 -0.001030055 -0.000169351 0.000833810 5 6 0.000175019 -0.000785832 0.000677248 6 6 0.001196298 0.000435794 -0.000100850 7 1 0.000780621 -0.000343757 0.000062723 8 1 0.000946458 -0.000341734 0.000020488 9 1 -0.000105807 0.000788740 -0.000907871 10 1 0.000058590 0.000125092 -0.000084412 11 1 -0.000197027 0.000148437 -0.000108581 12 1 -0.000732061 0.000281291 -0.000155750 13 6 -0.001071451 -0.001388438 -0.000031846 14 1 0.001007165 0.001559141 0.000205232 15 1 0.000126981 -0.000209111 -0.000479471 16 1 -0.000124065 0.000021654 0.000127467 17 6 0.000017559 -0.000238057 -0.000053302 18 1 -0.000095453 -0.000059312 0.000074257 19 1 0.000135654 0.000329366 0.000058307 20 1 0.000127156 -0.000038491 0.000104809 21 6 0.000194847 0.000296907 -0.000654158 22 1 -0.000102322 -0.000753430 0.000735149 23 1 0.000117651 0.000036282 -0.000201711 24 1 0.000111660 -0.000000968 0.000192822 25 6 0.000952698 -0.000301555 0.000001721 26 1 -0.000104997 0.000123274 -0.000082284 27 1 -0.000775934 0.000235296 0.000270738 28 6 -0.001232813 0.000418152 -0.000371783 29 1 0.000845739 -0.000284346 -0.000068065 30 1 0.000023434 -0.000021772 -0.000063212 31 6 0.000355159 0.001061548 -0.003901812 32 1 0.000252254 -0.000655208 0.000681434 33 6 -0.000355469 0.000058695 0.003464263 34 6 -0.000417241 0.000260220 -0.000233106 35 1 0.000179702 0.000007288 -0.000167888 36 1 0.000018191 -0.000081189 0.000158828 37 1 0.000097479 -0.000095074 -0.000035819 38 6 0.000465910 -0.000002624 0.000246602 39 1 -0.000100188 0.000014715 -0.000009036 40 1 0.000092168 -0.000126558 0.000047808 41 6 0.000302755 0.000123644 0.000163320 42 1 -0.000021830 -0.000059685 -0.000109144 43 1 -0.000032973 -0.000112739 0.000033667 44 6 -0.000058141 0.000007484 0.000048351 45 6 -0.000040797 -0.000054073 0.000193199 46 1 0.000040184 -0.000035037 -0.000111935 47 6 0.000170470 -0.000267622 -0.000163527 48 1 -0.000190323 -0.000234931 0.000061061 49 1 0.000288039 0.000038457 0.000188458 50 1 -0.000186935 0.000330610 -0.000057114 51 6 -0.000060042 -0.000084250 -0.000028540 52 1 0.000011566 0.000028271 -0.000021190 53 1 0.000040470 0.000008986 -0.000011965 54 17 -0.000423547 -0.000138525 0.000001348 55 7 0.000897219 0.000236872 -0.000763784 56 1 -0.000507931 -0.000027377 -0.000372440 57 1 -0.000219947 -0.000275953 0.001023974 58 1 0.000193861 -0.000013227 0.000096836 59 1 -0.000364184 -0.000301805 -0.000040074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901812 RMS 0.000573189 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 = 0.17589 NET REACTION COORDINATE UP TO THIS POINT = 27.21580 # 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 2.459166 1.217140 -0.589557 2 6 0 1.621154 -0.162795 -0.551171 3 6 0 2.032391 -0.898069 0.658350 4 6 0 1.668866 -0.264320 1.941042 5 6 0 2.497567 1.064850 1.976109 6 6 0 2.211506 1.921335 0.754714 7 1 0 0.608136 0.210523 -0.368881 8 1 0 0.613112 0.007239 1.972464 9 1 0 1.916663 -0.885329 2.800911 10 1 0 2.217105 1.587178 2.894823 11 1 0 3.562742 0.831959 2.062657 12 1 0 1.164743 2.254329 0.786807 13 6 0 1.876132 2.089921 -1.706557 14 1 0 2.290844 3.099504 -1.591666 15 1 0 2.147614 1.728859 -2.700312 16 1 0 0.786489 2.164013 -1.643782 17 6 0 3.950256 1.006295 -0.857789 18 1 0 4.118838 0.441917 -1.778667 19 1 0 4.424083 1.983588 -0.983110 20 1 0 4.476303 0.497430 -0.047972 21 6 0 3.173415 -1.845237 0.696571 22 1 0 2.960433 -2.683329 1.365722 23 1 0 3.490123 -2.216106 -0.274314 24 1 0 4.020451 -1.317824 1.155756 25 6 0 1.598469 -0.980207 -1.834987 26 1 0 1.437560 -0.324871 -2.692135 27 1 0 2.548546 -1.490915 -2.010313 28 6 0 0.436908 -1.998101 -1.772597 29 1 0 -0.507170 -1.451143 -1.799083 30 1 0 0.468649 -2.625223 -2.669029 31 6 0 -0.139928 -2.595272 0.603559 32 1 0 0.024211 -3.286610 1.430928 33 6 0 0.532884 -2.861992 -0.547844 34 6 0 1.370152 -4.099376 -0.676230 35 1 0 2.300589 -3.923896 -1.223321 36 1 0 1.603502 -4.553391 0.288268 37 1 0 0.811969 -4.841098 -1.258845 38 6 0 -1.225460 -1.587234 0.812941 39 1 0 -1.239673 -1.280546 1.864063 40 1 0 -1.059081 -0.684514 0.220893 41 6 0 -2.634071 -2.112415 0.440113 42 1 0 -2.626948 -2.436557 -0.604804 43 1 0 -2.875794 -2.990850 1.047640 44 6 0 -3.653301 -1.014012 0.646244 45 6 0 -3.908614 -0.173988 -0.368717 46 1 0 -3.415624 -0.355718 -1.322654 47 6 0 -4.247712 -0.925576 2.020564 48 1 0 -4.897369 -1.787866 2.205799 49 1 0 -3.467869 -0.952731 2.789156 50 1 0 -4.836333 -0.023140 2.181851 51 6 0 -4.761188 1.041193 -0.337276 52 1 0 -5.406967 1.111193 -1.212162 53 1 0 -5.368648 1.128277 0.560265 54 17 0 -3.719681 2.533453 -0.394104 55 7 0 3.311394 5.214088 -0.245213 56 1 0 4.011118 5.487975 0.438480 57 1 0 3.622479 5.587047 -1.138409 58 1 0 2.460901 5.711860 -0.003465 59 1 0 2.817247 2.834838 0.769915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2504059 0.1643013 0.1186327 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.0338571944 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000205 0.000026 0.000246 Rot= 1.000000 -0.000032 0.000018 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) = -1298.97456032 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 0.13614271D+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 0.000312131 0.000111474 0.000048176 2 6 0.000238660 -0.000283999 -0.000023795 3 6 0.000229262 -0.000345526 0.000339446 4 6 0.000435223 0.000415724 -0.001216717 5 6 -0.000435199 0.000558148 -0.000420157 6 6 -0.000701199 0.000355000 0.000021425 7 1 -0.000377300 0.000194516 -0.000092892 8 1 -0.000822541 0.000231122 0.000001870 9 1 0.000214697 -0.001001839 0.001248694 10 1 0.000001726 -0.000109361 -0.000021525 11 1 0.000368527 -0.000097925 0.000100180 12 1 0.000905558 -0.000369707 0.000134639 13 6 0.001425479 0.002046718 0.000478533 14 1 -0.000919856 -0.001892448 -0.000241441 15 1 -0.000095530 -0.000035111 -0.000358109 16 1 0.000040652 -0.000091560 0.000102236 17 6 -0.000215254 0.000277601 -0.000207303 18 1 -0.000046899 -0.000008985 -0.000010916 19 1 -0.000137969 -0.000092475 0.000016580 20 1 0.000045965 -0.000173311 0.000199491 21 6 -0.000408873 -0.000281023 0.000265605 22 1 -0.000044750 0.000442615 -0.000518720 23 1 -0.000083106 0.000129126 0.000239783 24 1 0.000108331 0.000097191 0.000002730 25 6 -0.000509937 0.000307545 -0.000089950 26 1 0.000093201 0.000058235 -0.000130230 27 1 0.000514846 -0.000214643 -0.000102959 28 6 0.000892287 -0.000425226 -0.000015799 29 1 -0.000794071 0.000227896 0.000084786 30 1 -0.000006205 0.000095583 0.000083623 31 6 0.000211831 -0.000084664 0.002819365 32 1 -0.000195855 0.000017142 -0.000085927 33 6 0.000283594 0.000079975 -0.002633501 34 6 0.000158639 0.000159253 0.000318228 35 1 0.000086037 0.000131698 -0.000083069 36 1 0.000025976 -0.000106294 0.000203024 37 1 -0.000215101 -0.000144654 -0.000150787 38 6 -0.000315416 0.000176621 -0.000193707 39 1 0.000188644 -0.000041294 0.000007225 40 1 -0.000139720 0.000218365 -0.000114502 41 6 -0.000080851 0.000003490 -0.000070437 42 1 -0.000026445 0.000047715 0.000020075 43 1 0.000017972 0.000034409 0.000003612 44 6 0.000009645 -0.000016693 0.000022289 45 6 -0.000035696 -0.000071760 0.000052974 46 1 0.000019180 -0.000022311 -0.000033858 47 6 0.000037016 0.000013103 -0.000023550 48 1 -0.000064266 -0.000116757 0.000059155 49 1 0.000069431 -0.000014052 -0.000002090 50 1 -0.000008404 0.000039758 0.000022236 51 6 -0.000041939 -0.000062785 -0.000051243 52 1 -0.000022448 -0.000009837 -0.000036411 53 1 -0.000022819 0.000018739 0.000039074 54 17 -0.000376018 -0.000138616 0.000016064 55 7 0.001645547 0.000613117 -0.000572802 56 1 -0.000761183 -0.000171023 -0.000889524 57 1 -0.000653928 -0.000601195 0.001689970 58 1 0.000129012 0.000074299 -0.000233766 59 1 -0.000150288 -0.000151102 -0.000015400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002819365 RMS 0.000517958 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 = 0.17147 NET REACTION COORDINATE UP TO THIS POINT = 27.38727 # 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 2.461313 1.217311 -0.590234 2 6 0 1.620930 -0.161489 -0.552754 3 6 0 2.029458 -0.899042 0.658246 4 6 0 1.666707 -0.263090 1.939885 5 6 0 2.497365 1.065579 1.974905 6 6 0 2.212236 1.920947 0.753920 7 1 0 0.607194 0.213915 -0.372882 8 1 0 0.610392 0.012205 1.970058 9 1 0 1.909701 -0.887784 2.803346 10 1 0 2.215329 1.587144 2.893511 11 1 0 3.562949 0.831390 2.064114 12 1 0 1.167304 2.250613 0.787126 13 6 0 1.880256 2.091574 -1.706262 14 1 0 2.304714 3.093594 -1.606936 15 1 0 2.131626 1.718760 -2.700641 16 1 0 0.792635 2.182074 -1.630716 17 6 0 3.951112 1.006741 -0.858088 18 1 0 4.119042 0.444162 -1.780150 19 1 0 4.424514 1.984359 -0.980031 20 1 0 4.476246 0.494447 -0.047853 21 6 0 3.170115 -1.845785 0.697224 22 1 0 2.956442 -2.682541 1.364792 23 1 0 3.487574 -2.216009 -0.272659 24 1 0 4.017124 -1.318286 1.155469 25 6 0 1.597492 -0.979108 -1.836856 26 1 0 1.436491 -0.324580 -2.694868 27 1 0 2.548958 -1.489500 -2.011923 28 6 0 0.436139 -1.998062 -1.774201 29 1 0 -0.511664 -1.453248 -1.798243 30 1 0 0.468254 -2.623757 -2.670726 31 6 0 -0.134144 -2.591377 0.608887 32 1 0 0.030508 -3.282017 1.435595 33 6 0 0.532007 -2.861522 -0.550900 34 6 0 1.370173 -4.098880 -0.676137 35 1 0 2.297983 -3.923810 -1.230575 36 1 0 1.608879 -4.548817 0.290243 37 1 0 0.807250 -4.844073 -1.252842 38 6 0 -1.224702 -1.585282 0.814387 39 1 0 -1.239057 -1.278445 1.865413 40 1 0 -1.061062 -0.681492 0.222163 41 6 0 -2.632707 -2.112459 0.441021 42 1 0 -2.624730 -2.435674 -0.604043 43 1 0 -2.873794 -2.990988 1.047946 44 6 0 -3.653516 -1.015206 0.646913 45 6 0 -3.909833 -0.175660 -0.368394 46 1 0 -3.416561 -0.357222 -1.322198 47 6 0 -4.247805 -0.926276 2.021159 48 1 0 -4.878854 -1.799814 2.216027 49 1 0 -3.466925 -0.929123 2.788718 50 1 0 -4.855003 -0.035197 2.174419 51 6 0 -4.763317 1.039001 -0.337306 52 1 0 -5.409893 1.108192 -1.211679 53 1 0 -5.369939 1.126041 0.560829 54 17 0 -3.723148 2.532063 -0.394870 55 7 0 3.319448 5.212053 -0.242872 56 1 0 4.013503 5.484176 0.443906 57 1 0 3.633338 5.592441 -1.129990 58 1 0 2.467039 5.708396 -0.001955 59 1 0 2.815654 2.834297 0.769399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2505091 0.1641765 0.1186075 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.9506550573 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000019 0.000049 0.000102 Rot= 1.000000 0.000003 -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) = -1298.97458314 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 0.13266526D+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 -0.000427182 0.000189002 0.000160529 2 6 -0.000159427 -0.000094314 0.000076033 3 6 -0.000433216 0.000186932 -0.000368261 4 6 -0.000129542 -0.000516107 0.000762873 5 6 0.000221066 -0.000481604 0.000394474 6 6 0.000306209 -0.000510544 -0.000167963 7 1 0.000208894 -0.000068771 -0.000013897 8 1 0.000053482 -0.000065860 -0.000078601 9 1 -0.000078619 0.000631003 -0.000708182 10 1 0.000068729 0.000037160 -0.000026232 11 1 -0.000169445 0.000044720 -0.000025965 12 1 -0.000716890 0.000249019 -0.000050974 13 6 -0.000652826 -0.000374890 -0.000111693 14 1 0.000615894 0.000651774 0.000379324 15 1 0.000192489 -0.000021102 -0.000498983 16 1 -0.000120271 -0.000349251 0.000039064 17 6 0.000491413 -0.000579104 0.000623886 18 1 0.000107047 0.000042034 -0.000027415 19 1 0.000084772 -0.000052435 -0.000032546 20 1 -0.000264387 0.000291003 -0.000581796 21 6 -0.000190632 0.000467363 -0.000057684 22 1 -0.000129516 -0.000461501 0.000259583 23 1 0.000007430 -0.000149216 -0.000372758 24 1 0.000234197 0.000188678 0.000215292 25 6 -0.000011940 0.000075329 0.000127096 26 1 0.000037668 -0.000046974 0.000066997 27 1 -0.000117466 -0.000062083 -0.000063745 28 6 -0.000641942 0.000551158 0.000137767 29 1 0.000582157 -0.000103756 -0.000139599 30 1 -0.000032474 -0.000228585 -0.000260613 31 6 0.000358792 0.000539439 -0.002191803 32 1 0.000122112 -0.000189541 0.000208697 33 6 -0.000259201 0.000062161 0.002188757 34 6 0.000184022 -0.000288632 -0.000401437 35 1 -0.000647168 -0.000239396 0.000403592 36 1 -0.000133069 0.000253006 -0.000535610 37 1 0.000492462 0.000429589 0.000340337 38 6 0.000371033 0.000038767 0.000152236 39 1 -0.000014023 0.000089074 0.000028478 40 1 0.000083754 -0.000167242 0.000057757 41 6 0.000156582 0.000204265 -0.000034614 42 1 -0.000034779 -0.000029171 -0.000050288 43 1 -0.000015390 -0.000172233 0.000115410 44 6 -0.000019709 0.000044658 -0.000096679 45 6 0.000001706 -0.000141040 0.000119997 46 1 0.000018411 -0.000017309 -0.000056150 47 6 0.000057596 -0.000021517 -0.000174511 48 1 -0.000164709 -0.000244335 0.000031693 49 1 0.000270710 -0.000042126 0.000171738 50 1 -0.000074490 0.000196081 0.000065310 51 6 -0.000057731 -0.000093525 0.000031216 52 1 0.000005256 -0.000012060 -0.000043633 53 1 -0.000047608 0.000017758 -0.000010086 54 17 -0.000358032 -0.000159857 -0.000009129 55 7 -0.000608880 0.000307978 -0.000422217 56 1 0.000700958 0.000199219 0.000606081 57 1 -0.000208109 -0.000241365 0.000182651 58 1 0.000481297 -0.000346087 -0.000356059 59 1 0.000402536 0.000584367 0.000022254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191803 RMS 0.000375570 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 = 0.16640 NET REACTION COORDINATE UP TO THIS POINT = 27.55367 # 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 2.461257 1.217072 -0.590276 2 6 0 1.619731 -0.161919 -0.553622 3 6 0 2.025511 -0.899252 0.656997 4 6 0 1.662116 -0.263636 1.939164 5 6 0 2.495810 1.063381 1.975400 6 6 0 2.213497 1.921358 0.753782 7 1 0 0.606256 0.215081 -0.375461 8 1 0 0.605976 0.012941 1.967590 9 1 0 1.904846 -0.886545 2.801169 10 1 0 2.214796 1.586136 2.893551 11 1 0 3.560970 0.827675 2.064942 12 1 0 1.167520 2.255362 0.785341 13 6 0 1.881192 2.092256 -1.706580 14 1 0 2.312087 3.094141 -1.603191 15 1 0 2.132939 1.721072 -2.702221 16 1 0 0.794075 2.183274 -1.629632 17 6 0 3.952136 1.003241 -0.857408 18 1 0 4.120748 0.443717 -1.781286 19 1 0 4.428477 1.980581 -0.977169 20 1 0 4.476698 0.489508 -0.050615 21 6 0 3.167685 -1.844275 0.696987 22 1 0 2.955327 -2.680807 1.366749 23 1 0 3.482571 -2.217385 -0.273748 24 1 0 4.015760 -1.313645 1.152533 25 6 0 1.597207 -0.978403 -1.838103 26 1 0 1.436526 -0.323816 -2.695978 27 1 0 2.547985 -1.489387 -2.013923 28 6 0 0.435640 -1.997095 -1.774641 29 1 0 -0.509204 -1.451344 -1.801700 30 1 0 0.467285 -2.626419 -2.670239 31 6 0 -0.133544 -2.587401 0.606597 32 1 0 0.033586 -3.276368 1.435729 33 6 0 0.534235 -2.858501 -0.547793 34 6 0 1.370500 -4.096385 -0.675484 35 1 0 2.298867 -3.922104 -1.223892 36 1 0 1.604875 -4.549149 0.288359 37 1 0 0.811900 -4.837604 -1.255848 38 6 0 -1.222767 -1.582110 0.813772 39 1 0 -1.236348 -1.273666 1.864417 40 1 0 -1.059709 -0.679765 0.220155 41 6 0 -2.630277 -2.111477 0.441958 42 1 0 -2.623006 -2.435850 -0.602889 43 1 0 -2.868821 -2.990468 1.050128 44 6 0 -3.653205 -1.016075 0.647573 45 6 0 -3.910643 -0.177084 -0.367902 46 1 0 -3.417489 -0.358717 -1.321754 47 6 0 -4.246631 -0.928436 2.022140 48 1 0 -4.852137 -1.818556 2.228001 49 1 0 -3.463473 -0.900294 2.787946 50 1 0 -4.879077 -0.053022 2.167321 51 6 0 -4.765063 1.037037 -0.337722 52 1 0 -5.410547 1.105247 -1.213136 53 1 0 -5.373060 1.124294 0.559643 54 17 0 -3.725672 2.530661 -0.394432 55 7 0 3.326690 5.211820 -0.241443 56 1 0 4.017679 5.494347 0.447188 57 1 0 3.650479 5.569443 -1.133534 58 1 0 2.471911 5.711173 -0.021422 59 1 0 2.821138 2.834445 0.770816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2507240 0.1641193 0.1186243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.3006423298 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000247 0.000007 -0.000150 Rot= 1.000000 0.000039 -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) = -1298.97459717 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 0.13411167D+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 0.000360026 -0.000327280 0.000002056 2 6 -0.000323253 0.000710948 -0.000298377 3 6 0.000006457 0.000019277 0.000290584 4 6 -0.000194747 0.000537392 -0.000606224 5 6 -0.000202650 0.000163782 -0.000303138 6 6 -0.000122602 0.000351433 0.000279530 7 1 0.000186171 -0.000091580 -0.000009225 8 1 0.000211122 -0.000015797 0.000070624 9 1 0.000048720 -0.000339276 0.000379224 10 1 -0.000003598 -0.000027066 0.000048415 11 1 -0.000170836 -0.000040904 -0.000053845 12 1 0.000659425 -0.000227308 0.000102354 13 6 0.000956146 0.000797563 0.000151974 14 1 -0.000564761 -0.000784587 -0.000038254 15 1 0.000053902 0.000062008 -0.000030920 16 1 -0.000227678 -0.000014702 -0.000062902 17 6 -0.000190648 0.000832164 -0.000651039 18 1 -0.000092181 -0.000025596 0.000004044 19 1 -0.000251687 -0.000385231 0.000044788 20 1 0.000141750 -0.000378245 0.000552324 21 6 0.000223150 -0.000074494 -0.000078578 22 1 0.000080293 0.000059326 -0.000031117 23 1 0.000026941 0.000173050 0.000298641 24 1 -0.000380319 -0.000308169 -0.000149783 25 6 -0.000095644 -0.000217632 -0.000068432 26 1 0.000005132 0.000043199 0.000032582 27 1 0.000068002 -0.000032259 0.000020139 28 6 0.000961007 -0.000759641 -0.000061360 29 1 -0.000705174 0.000266832 0.000147660 30 1 0.000049593 0.000331525 0.000410423 31 6 0.000026668 -0.000080016 0.002113279 32 1 -0.000186441 0.000181740 -0.000249383 33 6 0.000079005 0.000242315 -0.002368857 34 6 -0.000119820 0.000803364 0.000619292 35 1 0.000831167 0.000260647 -0.000501917 36 1 0.000143358 -0.000307198 0.000722803 37 1 -0.000739473 -0.000699423 -0.000585809 38 6 -0.000141042 0.000205248 -0.000047383 39 1 0.000015647 -0.000064444 -0.000054459 40 1 -0.000016890 0.000176483 -0.000112166 41 6 0.000041744 -0.000029762 0.000084023 42 1 0.000020650 0.000016069 0.000023678 43 1 -0.000008399 0.000112773 -0.000069917 44 6 -0.000026146 -0.000009973 -0.000046496 45 6 -0.000071676 -0.000150001 0.000141022 46 1 0.000050844 -0.000003000 -0.000047297 47 6 -0.000186024 -0.000199193 0.000201581 48 1 0.000138309 0.000354711 -0.000035933 49 1 -0.000067945 -0.000076702 -0.000077827 50 1 0.000176984 -0.000131091 0.000025022 51 6 -0.000164884 -0.000128380 -0.000003022 52 1 0.000049734 0.000032564 0.000028384 53 1 0.000042536 -0.000023918 -0.000072390 54 17 -0.000372349 -0.000179144 -0.000008536 55 7 0.001405202 -0.000528808 0.000652856 56 1 -0.000985295 -0.000037558 -0.000564707 57 1 -0.000035967 0.000137565 -0.000270744 58 1 -0.000006752 0.000344877 0.000176860 59 1 -0.000404806 -0.000518475 -0.000064120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368857 RMS 0.000412045 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 = 0.17120 NET REACTION COORDINATE UP TO THIS POINT = 27.72486 # 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 2.461627 1.215900 -0.589942 2 6 0 1.619421 -0.158608 -0.554150 3 6 0 2.024622 -0.898936 0.657353 4 6 0 1.662171 -0.263156 1.939078 5 6 0 2.495408 1.063080 1.974792 6 6 0 2.212785 1.920344 0.754515 7 1 0 0.606702 0.216335 -0.375380 8 1 0 0.607251 0.012657 1.969915 9 1 0 1.905263 -0.886870 2.800866 10 1 0 2.217085 1.585812 2.893633 11 1 0 3.559629 0.825774 2.061639 12 1 0 1.167764 2.252328 0.787215 13 6 0 1.882998 2.093389 -1.706588 14 1 0 2.294935 3.099077 -1.588183 15 1 0 2.153510 1.735697 -2.701747 16 1 0 0.792572 2.166640 -1.644370 17 6 0 3.952168 1.003215 -0.857042 18 1 0 4.120891 0.442366 -1.780053 19 1 0 4.427151 1.978517 -0.976416 20 1 0 4.474095 0.485756 -0.048032 21 6 0 3.166402 -1.845026 0.696956 22 1 0 2.952650 -2.683526 1.363502 23 1 0 3.485584 -2.213077 -0.272638 24 1 0 4.010845 -1.318192 1.157666 25 6 0 1.597454 -0.977895 -1.837031 26 1 0 1.437666 -0.323051 -2.694677 27 1 0 2.548131 -1.488962 -2.011755 28 6 0 0.436361 -1.996359 -1.775302 29 1 0 -0.511584 -1.451140 -1.800487 30 1 0 0.469040 -2.622177 -2.671377 31 6 0 -0.130663 -2.584521 0.609220 32 1 0 0.035454 -3.272775 1.437255 33 6 0 0.532140 -2.858017 -0.552045 34 6 0 1.369508 -4.095676 -0.675740 35 1 0 2.299091 -3.921134 -1.230047 36 1 0 1.605831 -4.545757 0.292283 37 1 0 0.805176 -4.841305 -1.254262 38 6 0 -1.221918 -1.579614 0.813349 39 1 0 -1.235245 -1.269080 1.863236 40 1 0 -1.060146 -0.677796 0.217532 41 6 0 -2.629193 -2.111174 0.442526 42 1 0 -2.621775 -2.436242 -0.602098 43 1 0 -2.866256 -2.989937 1.051315 44 6 0 -3.653742 -1.016874 0.647906 45 6 0 -3.911521 -0.178148 -0.367677 46 1 0 -3.417037 -0.359593 -1.321106 47 6 0 -4.245891 -0.929777 2.022965 48 1 0 -4.839289 -1.826235 2.235079 49 1 0 -3.460728 -0.887699 2.786769 50 1 0 -4.888956 -0.061552 2.165059 51 6 0 -4.766521 1.035700 -0.338746 52 1 0 -5.409900 1.103893 -1.215584 53 1 0 -5.376267 1.122919 0.557383 54 17 0 -3.727613 2.529879 -0.394052 55 7 0 3.331649 5.209009 -0.239998 56 1 0 4.006518 5.523344 0.447958 57 1 0 3.670008 5.533133 -1.141965 58 1 0 2.473132 5.722457 -0.053526 59 1 0 2.817220 2.833046 0.771345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2508474 0.1640626 0.1186283 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.4321985824 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000049 0.000002 -0.000150 Rot= 1.000000 0.000057 -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) = -1298.97458514 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 0.13374367D+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 -0.000198699 0.000651255 -0.000338336 2 6 0.000665818 -0.001255080 0.000376036 3 6 -0.000342378 -0.000069905 -0.000368716 4 6 0.000300639 -0.000117668 0.000097551 5 6 -0.000025543 -0.000080514 0.000020371 6 6 -0.000109884 -0.000483969 -0.000340990 7 1 -0.000517937 0.000267664 0.000019569 8 1 -0.000647623 0.000224413 -0.000079488 9 1 0.000083212 -0.000176213 0.000254418 10 1 -0.000068090 -0.000018555 0.000108095 11 1 0.000385374 -0.000028440 0.000120763 12 1 -0.000311698 0.000058027 -0.000115097 13 6 -0.000485573 -0.000403399 0.000534467 14 1 0.000163002 0.000450500 -0.000005549 15 1 0.000101636 -0.000194081 -0.000327554 16 1 0.000405159 0.000021226 -0.000011207 17 6 -0.000331255 -0.001626035 0.000790218 18 1 -0.000090742 0.000030227 -0.000078737 19 1 0.000593992 0.000897747 0.000042085 20 1 -0.000136963 0.000562934 -0.000531969 21 6 -0.001021975 -0.000018964 0.000319146 22 1 -0.000098284 -0.000118597 -0.000091366 23 1 0.000141999 -0.000292606 -0.000629087 24 1 0.000861713 0.000565320 0.000470619 25 6 -0.000153933 0.000535770 -0.000056746 26 1 -0.000007942 0.000033239 -0.000244979 27 1 0.000180333 -0.000063742 -0.000002417 28 6 -0.001170456 0.000934458 -0.000156416 29 1 0.000741065 -0.000250343 -0.000113723 30 1 -0.000017054 -0.000339341 -0.000392395 31 6 0.000421468 0.000618895 -0.002352555 32 1 0.000186733 -0.000345289 0.000304485 33 6 -0.000072324 -0.000129614 0.002691555 34 6 0.000285556 -0.001198894 -0.000897902 35 1 -0.001380041 -0.000464808 0.000878914 36 1 -0.000181227 0.000458770 -0.001216847 37 1 0.001187210 0.001211738 0.001013047 38 6 0.000136027 0.000221426 -0.000058346 39 1 -0.000101457 0.000021718 0.000026691 40 1 0.000004926 -0.000161195 0.000129164 41 6 0.000170245 0.000116643 0.000105422 42 1 0.000013928 0.000013820 0.000013916 43 1 -0.000034385 0.000038175 -0.000020402 44 6 0.000101208 -0.000136086 -0.000040242 45 6 0.000000893 -0.000137950 0.000029075 46 1 -0.000044706 0.000025664 0.000041336 47 6 0.000067360 -0.000003742 0.000353473 48 1 0.000033736 0.000257889 -0.000046837 49 1 -0.000308255 -0.000070181 -0.000218508 50 1 0.000222314 -0.000148474 0.000025569 51 6 -0.000058576 -0.000135418 -0.000042146 52 1 -0.000032394 0.000002172 0.000011868 53 1 0.000040183 -0.000038127 -0.000030000 54 17 -0.000372127 -0.000222054 0.000031992 55 7 -0.002038961 0.001521583 -0.001286059 56 1 0.000811738 0.000126842 0.000466237 57 1 -0.000403683 -0.000377327 0.001437132 58 1 0.001986659 -0.001361412 -0.000640399 59 1 0.000470036 0.000599911 0.000021803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691555 RMS 0.000587761 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 = 0.17419 NET REACTION COORDINATE UP TO THIS POINT = 27.89905 # 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 2.462496 1.217559 -0.589604 2 6 0 1.619573 -0.162168 -0.554164 3 6 0 2.021860 -0.900766 0.656904 4 6 0 1.658798 -0.262643 1.938347 5 6 0 2.494864 1.062418 1.975789 6 6 0 2.213916 1.920108 0.754817 7 1 0 0.605798 0.217338 -0.377716 8 1 0 0.602731 0.017435 1.966338 9 1 0 1.897649 -0.889241 2.801988 10 1 0 2.213462 1.584075 2.894701 11 1 0 3.559917 0.824355 2.066508 12 1 0 1.168847 2.251868 0.786254 13 6 0 1.883740 2.093184 -1.704807 14 1 0 2.276317 3.104698 -1.572739 15 1 0 2.175338 1.747862 -2.698809 16 1 0 0.792295 2.148110 -1.656368 17 6 0 3.951686 1.002317 -0.856117 18 1 0 4.117968 0.449779 -1.784560 19 1 0 4.433581 1.980614 -0.965308 20 1 0 4.473348 0.480139 -0.051571 21 6 0 3.164129 -1.847113 0.699056 22 1 0 2.951509 -2.684527 1.366696 23 1 0 3.482641 -2.219474 -0.271156 24 1 0 4.011196 -1.316204 1.156729 25 6 0 1.597113 -0.975368 -1.840411 26 1 0 1.434884 -0.318303 -2.697167 27 1 0 2.548638 -1.485093 -2.017387 28 6 0 0.435329 -1.994685 -1.776465 29 1 0 -0.509915 -1.448650 -1.801507 30 1 0 0.466479 -2.623028 -2.672261 31 6 0 -0.130484 -2.581704 0.606576 32 1 0 0.037822 -3.269595 1.436088 33 6 0 0.535084 -2.855526 -0.548803 34 6 0 1.370279 -4.094060 -0.676101 35 1 0 2.301382 -3.919336 -1.217842 36 1 0 1.598724 -4.550636 0.286546 37 1 0 0.815097 -4.831231 -1.262158 38 6 0 -1.221536 -1.577540 0.813075 39 1 0 -1.235853 -1.268340 1.863405 40 1 0 -1.060646 -0.674891 0.218768 41 6 0 -2.627801 -2.110461 0.442512 42 1 0 -2.619905 -2.434586 -0.602267 43 1 0 -2.864441 -2.989546 1.050458 44 6 0 -3.653025 -1.017546 0.648436 45 6 0 -3.912069 -0.179596 -0.367492 46 1 0 -3.418295 -0.360996 -1.321005 47 6 0 -4.244422 -0.929606 2.023847 48 1 0 -4.845603 -1.819457 2.233770 49 1 0 -3.460519 -0.897244 2.787360 50 1 0 -4.878441 -0.056938 2.168643 51 6 0 -4.767852 1.033526 -0.338557 52 1 0 -5.411728 1.101496 -1.215010 53 1 0 -5.377408 1.119621 0.557701 54 17 0 -3.729817 2.528438 -0.393419 55 7 0 3.337457 5.209930 -0.241675 56 1 0 4.011582 5.540143 0.443840 57 1 0 3.682756 5.505684 -1.150027 58 1 0 2.477494 5.722068 -0.076116 59 1 0 2.820130 2.833280 0.773379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509703 0.1640071 0.1186332 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.6094513994 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000109 0.000049 -0.000149 Rot= 1.000000 0.000023 0.000003 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) = -1298.97457486 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 0.13713544D+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 -0.000107989 -0.001006386 0.000741942 2 6 -0.000540363 0.001640914 -0.000458156 3 6 0.000128843 -0.000292192 0.000173871 4 6 -0.000472455 -0.000631974 0.000694192 5 6 0.000196259 -0.000475568 0.000262253 6 6 0.000292727 0.000053790 0.000239018 7 1 0.000731512 -0.000371634 0.000027913 8 1 0.000704874 -0.000240088 -0.000056890 9 1 -0.000178193 0.000772715 -0.000826531 10 1 0.000097782 0.000056028 -0.000144123 11 1 -0.000450306 0.000119821 -0.000109504 12 1 -0.000305924 0.000220364 0.000048266 13 6 -0.000262338 -0.000203993 -0.000249783 14 1 0.000423185 0.000525174 -0.000118818 15 1 -0.000261332 -0.000066669 -0.000201493 16 1 -0.000065542 0.000071378 -0.000089703 17 6 0.001215819 0.001617919 -0.000054610 18 1 0.000205297 0.000006162 0.000064716 19 1 -0.000969679 -0.001573980 -0.000065686 20 1 -0.000063858 -0.000159158 -0.000030421 21 6 0.000447301 0.000540083 -0.000399297 22 1 -0.000098833 -0.000110017 0.000250298 23 1 -0.000164301 0.000328393 0.000388162 24 1 -0.000496572 -0.000404627 -0.000176479 25 6 -0.000167800 -0.000143057 -0.000084391 26 1 0.000110842 -0.000215346 0.000414465 27 1 -0.000130747 -0.000060668 -0.000032826 28 6 0.000950347 -0.000514547 0.000240158 29 1 -0.000420190 0.000131880 0.000050975 30 1 -0.000009860 0.000106716 0.000284100 31 6 -0.000135783 0.000120271 0.001923514 32 1 -0.000189390 0.000133063 -0.000114619 33 6 0.000035664 0.000398834 -0.002599894 34 6 -0.000180873 0.001466725 0.000927298 35 1 0.001343965 0.000403905 -0.000855407 36 1 0.000186088 -0.000455304 0.001180671 37 1 -0.001276233 -0.001317315 -0.001050279 38 6 0.000051246 0.000168414 -0.000029600 39 1 0.000098561 -0.000064658 -0.000019153 40 1 -0.000018007 -0.000033554 -0.000027968 41 6 0.000074196 0.000118242 -0.000121274 42 1 -0.000047597 -0.000046130 -0.000059234 43 1 0.000011153 -0.000139650 0.000106066 44 6 -0.000021429 0.000087389 -0.000086099 45 6 -0.000078680 -0.000117956 0.000134743 46 1 0.000052009 -0.000032458 -0.000094304 47 6 0.000446674 0.000073282 -0.000383127 48 1 -0.000502839 -0.000653180 0.000022636 49 1 0.000435858 -0.000021456 0.000334258 50 1 -0.000350010 0.000637882 0.000083365 51 6 -0.000070313 -0.000106865 0.000034261 52 1 -0.000005657 0.000004892 -0.000025492 53 1 -0.000004424 0.000029333 0.000023839 54 17 -0.000412085 -0.000241920 0.000017503 55 7 0.001839766 0.000148416 0.000033364 56 1 -0.001397291 -0.000466102 -0.001258311 57 1 -0.000386203 0.000012418 0.001160409 58 1 0.000274206 0.000211596 0.000035325 59 1 -0.000111075 -0.000039547 -0.000074106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599894 RMS 0.000556230 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 = 0.16641 NET REACTION COORDINATE UP TO THIS POINT = 28.06546 # 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 2.462085 1.214508 -0.588819 2 6 0 1.619536 -0.157642 -0.554738 3 6 0 2.020558 -0.900830 0.657400 4 6 0 1.656519 -0.264822 1.939031 5 6 0 2.491980 1.060298 1.976638 6 6 0 2.213690 1.919686 0.755350 7 1 0 0.607100 0.217752 -0.376873 8 1 0 0.601844 0.013732 1.966427 9 1 0 1.896577 -0.887174 2.801130 10 1 0 2.210211 1.582683 2.894831 11 1 0 3.555936 0.822843 2.068262 12 1 0 1.168313 2.255975 0.785576 13 6 0 1.885668 2.094570 -1.706427 14 1 0 2.279066 3.107909 -1.570437 15 1 0 2.180976 1.751380 -2.699119 16 1 0 0.793459 2.148155 -1.662987 17 6 0 3.953502 1.001912 -0.853531 18 1 0 4.123917 0.448843 -1.781057 19 1 0 4.428058 1.977650 -0.965625 20 1 0 4.475109 0.481951 -0.048082 21 6 0 3.162991 -1.844767 0.698500 22 1 0 2.950805 -2.681535 1.367875 23 1 0 3.479807 -2.216028 -0.271206 24 1 0 4.009348 -1.315415 1.155319 25 6 0 1.597016 -0.974437 -1.839312 26 1 0 1.436716 -0.318090 -2.695430 27 1 0 2.547754 -1.484880 -2.015892 28 6 0 0.436054 -1.993404 -1.777263 29 1 0 -0.510093 -1.447783 -1.803692 30 1 0 0.468610 -2.622357 -2.672219 31 6 0 -0.127360 -2.578136 0.608617 32 1 0 0.041920 -3.265464 1.437570 33 6 0 0.533694 -2.853407 -0.552462 34 6 0 1.370314 -4.091638 -0.676980 35 1 0 2.299510 -3.917867 -1.229813 36 1 0 1.606089 -4.543801 0.289011 37 1 0 0.806113 -4.835328 -1.256049 38 6 0 -1.220661 -1.575810 0.814113 39 1 0 -1.235885 -1.267868 1.864739 40 1 0 -1.060586 -0.672600 0.220689 41 6 0 -2.626340 -2.110385 0.442605 42 1 0 -2.618218 -2.434325 -0.602275 43 1 0 -2.861758 -2.990097 1.050739 44 6 0 -3.652024 -1.017952 0.648784 45 6 0 -3.913103 -0.181008 -0.367470 46 1 0 -3.420674 -0.362515 -1.321586 47 6 0 -4.244028 -0.929954 2.024063 48 1 0 -4.871431 -1.806280 2.220220 49 1 0 -3.461707 -0.929523 2.790580 50 1 0 -4.854610 -0.040799 2.177969 51 6 0 -4.769773 1.031359 -0.337356 52 1 0 -5.415451 1.098740 -1.212521 53 1 0 -5.377888 1.116656 0.560034 54 17 0 -3.732682 2.526766 -0.393366 55 7 0 3.344471 5.206791 -0.244639 56 1 0 4.013695 5.541900 0.440161 57 1 0 3.693838 5.498558 -1.151824 58 1 0 2.484320 5.723489 -0.087022 59 1 0 2.822189 2.831391 0.773637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2511940 0.1639133 0.1186434 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.8111207366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000109 0.000057 -0.000037 Rot= 1.000000 0.000014 -0.000002 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) = -1298.97462012 A.U. after 11 cycles NFock= 11 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 0.13229473D+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 0.000125022 0.001102983 -0.000348328 2 6 0.000529627 -0.001233182 0.000355729 3 6 -0.000542677 0.000286501 -0.000317388 4 6 0.000048983 0.000697098 -0.000859167 5 6 -0.000420152 0.000362999 -0.000104953 6 6 -0.000462557 0.000054424 0.000104411 7 1 -0.000715866 0.000328535 0.000041311 8 1 -0.000372588 0.000144538 0.000046464 9 1 0.000190713 -0.000742335 0.000786651 10 1 0.000013150 0.000029631 0.000007425 11 1 0.000246444 -0.000095113 -0.000051876 12 1 0.000619274 -0.000288801 0.000037718 13 6 0.000503259 0.000586134 0.001274576 14 1 -0.000279342 -0.000990488 -0.000285707 15 1 -0.000033868 -0.000286819 -0.000733841 16 1 0.000285148 0.000125092 0.000092907 17 6 -0.000968599 -0.001036804 -0.000222063 18 1 -0.000073097 -0.000149928 0.000114748 19 1 0.000736773 0.001339987 -0.000079302 20 1 0.000121123 -0.000111025 0.000213626 21 6 -0.000239149 -0.000419741 0.000213258 22 1 0.000036604 -0.000058857 -0.000091052 23 1 0.000181646 -0.000165643 -0.000311696 24 1 0.000268290 0.000239243 0.000192547 25 6 0.000060965 0.000168558 0.000178751 26 1 -0.000081778 0.000173006 -0.000358510 27 1 0.000190780 -0.000064321 0.000043932 28 6 -0.000236580 0.000158711 -0.000453500 29 1 -0.000104981 -0.000001100 0.000005484 30 1 0.000011516 0.000151223 -0.000014062 31 6 0.000335607 0.000302112 -0.001077685 32 1 0.000043649 -0.000109060 0.000054820 33 6 0.000124099 -0.000086447 0.001610203 34 6 -0.000075200 -0.000687154 -0.000707785 35 1 -0.000783157 -0.000268038 0.000412428 36 1 -0.000113286 0.000317140 -0.000498320 37 1 0.000779476 0.000792699 0.000614810 38 6 0.000143981 -0.000019284 0.000142034 39 1 0.000017317 0.000058343 -0.000004019 40 1 -0.000006332 0.000031846 -0.000071571 41 6 0.000119374 -0.000033627 0.000037325 42 1 -0.000013411 -0.000032339 -0.000022161 43 1 -0.000024910 0.000040564 -0.000015307 44 6 0.000003206 0.000145934 -0.000081835 45 6 -0.000011426 -0.000155985 0.000179255 46 1 0.000082347 -0.000029831 -0.000119202 47 6 -0.000115125 -0.000013198 -0.000035672 48 1 -0.000060157 -0.000033741 0.000042398 49 1 0.000131289 -0.000026438 0.000024524 50 1 0.000070586 -0.000027860 0.000005395 51 6 -0.000107535 -0.000092062 0.000131401 52 1 0.000017135 0.000024264 -0.000045435 53 1 -0.000004068 0.000040209 -0.000025174 54 17 -0.000434472 -0.000210143 -0.000022798 55 7 -0.000494521 0.000338010 -0.000504808 56 1 -0.000062555 -0.000023687 0.000148281 57 1 -0.000056130 0.000056153 0.000351133 58 1 0.000947620 -0.000453333 -0.000029546 59 1 -0.000091483 -0.000149554 0.000029214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610203 RMS 0.000398420 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 = 0.16400 NET REACTION COORDINATE UP TO THIS POINT = 28.22946 # 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 2.463035 1.218330 -0.589141 2 6 0 1.618795 -0.160106 -0.554561 3 6 0 2.018256 -0.900830 0.656074 4 6 0 1.655195 -0.262632 1.937607 5 6 0 2.491510 1.061193 1.976605 6 6 0 2.213200 1.919710 0.755923 7 1 0 0.605004 0.220504 -0.378866 8 1 0 0.600094 0.017129 1.964341 9 1 0 1.891826 -0.889865 2.801629 10 1 0 2.211033 1.584450 2.894530 11 1 0 3.555470 0.821843 2.066984 12 1 0 1.169461 2.252334 0.786482 13 6 0 1.887769 2.093040 -1.705503 14 1 0 2.296444 3.099071 -1.589923 15 1 0 2.164377 1.735016 -2.698664 16 1 0 0.797824 2.166930 -1.649000 17 6 0 3.952832 1.002117 -0.853773 18 1 0 4.124652 0.440548 -1.775507 19 1 0 4.434083 1.979883 -0.971567 20 1 0 4.473433 0.486006 -0.043218 21 6 0 3.161789 -1.846400 0.699455 22 1 0 2.951938 -2.680960 1.371191 23 1 0 3.479331 -2.221203 -0.269773 24 1 0 4.007592 -1.313132 1.154042 25 6 0 1.597184 -0.973894 -1.840006 26 1 0 1.435428 -0.317249 -2.697167 27 1 0 2.548330 -1.484282 -2.015890 28 6 0 0.435704 -1.992797 -1.777722 29 1 0 -0.511669 -1.448196 -1.802923 30 1 0 0.468865 -2.620148 -2.673031 31 6 0 -0.126270 -2.576057 0.607303 32 1 0 0.044296 -3.262317 1.437263 33 6 0 0.535943 -2.852118 -0.550347 34 6 0 1.369407 -4.091406 -0.677261 35 1 0 2.294919 -3.921171 -1.233120 36 1 0 1.608160 -4.539588 0.288442 37 1 0 0.804683 -4.833611 -1.251219 38 6 0 -1.219692 -1.574493 0.813566 39 1 0 -1.233547 -1.264430 1.863634 40 1 0 -1.061572 -0.671634 0.218274 41 6 0 -2.625326 -2.110675 0.443326 42 1 0 -2.617435 -2.436315 -0.601116 43 1 0 -2.859911 -2.989625 1.052932 44 6 0 -3.651534 -1.018313 0.648901 45 6 0 -3.913107 -0.181734 -0.367328 46 1 0 -3.420334 -0.362942 -1.321650 47 6 0 -4.243980 -0.931275 2.024085 48 1 0 -4.898717 -1.791363 2.207433 49 1 0 -3.462344 -0.965847 2.791411 50 1 0 -4.827089 -0.025329 2.188976 51 6 0 -4.770770 1.030111 -0.336765 52 1 0 -5.416907 1.096833 -1.211724 53 1 0 -5.378765 1.115251 0.560850 54 17 0 -3.734287 2.525944 -0.393372 55 7 0 3.347673 5.206374 -0.246356 56 1 0 4.019308 5.517705 0.448422 57 1 0 3.700030 5.522064 -1.144121 58 1 0 2.490664 5.723229 -0.075035 59 1 0 2.819708 2.831405 0.775442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2512789 0.1638815 0.1186404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.9605396554 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000091 -0.000033 0.000144 Rot= 1.000000 -0.000031 0.000006 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97464613 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 0.13282742D+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 0.000045214 -0.001302164 0.000724605 2 6 -0.000681659 0.001622548 -0.000504160 3 6 0.000364115 -0.000622446 0.000431231 4 6 -0.000187744 -0.000838074 0.000951529 5 6 0.000138555 -0.000363009 -0.000000200 6 6 0.000574150 -0.000264872 -0.000191559 7 1 0.000851365 -0.000440367 -0.000076943 8 1 0.000046536 0.000016956 0.000002950 9 1 -0.000119590 0.000806146 -0.000944805 10 1 -0.000010183 -0.000008285 0.000085493 11 1 0.000076849 0.000052592 0.000052332 12 1 -0.000932209 0.000393925 -0.000016499 13 6 -0.000756821 -0.000177382 -0.000639800 14 1 0.000695072 0.001131966 0.000418909 15 1 -0.000114782 -0.000276109 -0.000537136 16 1 -0.000117735 -0.000184967 0.000028792 17 6 0.001689442 0.001213626 0.000793533 18 1 -0.000234625 0.000034002 -0.000235253 19 1 -0.000982743 -0.001696371 0.000170675 20 1 -0.000260591 0.000367216 -0.000429214 21 6 -0.000233722 0.000550524 -0.000439915 22 1 -0.000199823 -0.000281570 0.000195658 23 1 -0.000091255 0.000174073 0.000234125 24 1 0.000090368 -0.000032126 -0.000000504 25 6 -0.000339670 0.000239272 -0.000405774 26 1 0.000187387 -0.000288606 0.000395602 27 1 -0.000006296 -0.000063613 -0.000066024 28 6 -0.000028039 0.000133752 0.000517838 29 1 0.000314623 -0.000053913 -0.000031538 30 1 -0.000069650 -0.000295790 -0.000145148 31 6 -0.000071543 0.000207340 0.001268652 32 1 -0.000103233 -0.000022902 0.000027088 33 6 -0.000060114 0.000243237 -0.001854250 34 6 0.000214301 0.000615979 0.000709115 35 1 0.000454755 0.000147361 -0.000206790 36 1 0.000117387 -0.000266598 0.000168632 37 1 -0.000554574 -0.000611609 -0.000377181 38 6 -0.000034815 0.000381796 -0.000315237 39 1 -0.000054238 -0.000052081 -0.000024418 40 1 0.000012949 -0.000189381 0.000088488 41 6 0.000071601 0.000000167 0.000067974 42 1 -0.000005630 0.000011990 0.000029445 43 1 -0.000044849 0.000045038 -0.000024100 44 6 0.000157056 -0.000113369 -0.000020510 45 6 0.000034643 -0.000060899 0.000001065 46 1 -0.000022514 0.000030107 0.000044701 47 6 -0.000098944 -0.000160085 0.000328091 48 1 0.000294018 0.000388490 -0.000026741 49 1 -0.000302240 0.000042226 -0.000227095 50 1 0.000115706 -0.000262619 0.000019924 51 6 -0.000065216 -0.000142145 0.000112178 52 1 0.000039010 0.000040319 -0.000008573 53 1 0.000041158 -0.000012862 -0.000059068 54 17 -0.000463015 -0.000189225 -0.000038418 55 7 0.000312520 0.000323831 0.000088138 56 1 -0.000617068 -0.000130780 -0.000286192 57 1 -0.000073013 -0.000000074 0.000136053 58 1 0.000728684 -0.000283820 0.000046902 59 1 0.000270679 0.000473634 -0.000006673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854250 RMS 0.000456454 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 = 0.17794 NET REACTION COORDINATE UP TO THIS POINT = 28.40740 # 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 2.462548 1.213919 -0.588528 2 6 0 1.618213 -0.156815 -0.555814 3 6 0 2.016826 -0.901686 0.657361 4 6 0 1.653610 -0.264141 1.938795 5 6 0 2.491660 1.060066 1.975906 6 6 0 2.214220 1.919593 0.755241 7 1 0 0.605169 0.218380 -0.380052 8 1 0 0.599015 0.017777 1.966910 9 1 0 1.892913 -0.887995 2.800371 10 1 0 2.212019 1.582879 2.894513 11 1 0 3.556065 0.819548 2.067216 12 1 0 1.169273 2.257808 0.785745 13 6 0 1.888420 2.094612 -1.706893 14 1 0 2.325039 3.094960 -1.603039 15 1 0 2.138144 1.720020 -2.701657 16 1 0 0.801372 2.192040 -1.631536 17 6 0 3.953789 1.000639 -0.851977 18 1 0 4.121510 0.439453 -1.775176 19 1 0 4.425878 1.976714 -0.972567 20 1 0 4.477175 0.489534 -0.042924 21 6 0 3.160534 -1.844504 0.698898 22 1 0 2.951623 -2.678568 1.371730 23 1 0 3.475661 -2.219220 -0.270165 24 1 0 4.008547 -1.310206 1.149591 25 6 0 1.597060 -0.974139 -1.840494 26 1 0 1.438454 -0.320102 -2.698166 27 1 0 2.547748 -1.485721 -2.014557 28 6 0 0.435351 -1.992579 -1.778657 29 1 0 -0.509106 -1.446508 -1.806577 30 1 0 0.468765 -2.622896 -2.673235 31 6 0 -0.124265 -2.573493 0.609660 32 1 0 0.047597 -3.258661 1.440692 33 6 0 0.534467 -2.850995 -0.552172 34 6 0 1.371240 -4.089303 -0.676053 35 1 0 2.293064 -3.919055 -1.239434 36 1 0 1.617591 -4.534578 0.289560 37 1 0 0.802142 -4.837156 -1.242438 38 6 0 -1.219747 -1.572760 0.811932 39 1 0 -1.234330 -1.258868 1.860937 40 1 0 -1.062060 -0.672532 0.213419 41 6 0 -2.625138 -2.110979 0.443626 42 1 0 -2.618511 -2.437584 -0.600372 43 1 0 -2.859714 -2.988890 1.054406 44 6 0 -3.650938 -1.018794 0.649208 45 6 0 -3.912991 -0.182668 -0.367239 46 1 0 -3.420347 -0.363679 -1.321489 47 6 0 -4.242214 -0.930653 2.024813 48 1 0 -4.904856 -1.783323 2.206976 49 1 0 -3.460938 -0.975244 2.790934 50 1 0 -4.815423 -0.019933 2.193020 51 6 0 -4.771763 1.028408 -0.337327 52 1 0 -5.416614 1.094763 -1.213250 53 1 0 -5.380972 1.113337 0.559414 54 17 0 -3.736827 2.525072 -0.393700 55 7 0 3.351373 5.205770 -0.247638 56 1 0 4.024471 5.493237 0.455637 57 1 0 3.698349 5.553511 -1.135926 58 1 0 2.495026 5.712594 -0.052924 59 1 0 2.824488 2.830471 0.774181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2513895 0.1638277 0.1186479 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.0612794838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000146 0.000088 0.000165 Rot= 1.000000 -0.000031 -0.000004 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) = -1298.97465295 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 0.12817954D+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 -0.000304548 0.001405896 -0.000491070 2 6 0.000532464 -0.001301252 0.000398657 3 6 -0.000752422 0.000564458 -0.000864169 4 6 -0.000176977 0.000935488 -0.000771857 5 6 0.000198741 -0.000315251 0.000339435 6 6 -0.000373516 0.000502761 -0.000025754 7 1 -0.000600091 0.000424848 0.000079051 8 1 0.000126346 -0.000132484 -0.000024856 9 1 0.000102200 -0.000485296 0.000758514 10 1 -0.000022811 0.000001187 0.000014573 11 1 -0.000407441 0.000136807 -0.000136050 12 1 0.000759629 -0.000388882 0.000027802 13 6 0.001173297 0.000812580 0.000956498 14 1 -0.000762403 -0.001423733 -0.000159669 15 1 0.000192596 0.000219408 -0.000134432 16 1 -0.000024478 -0.000104447 0.000023667 17 6 -0.001243315 -0.000819100 -0.000777343 18 1 0.000279411 -0.000004725 0.000157511 19 1 0.000797524 0.001130915 -0.000203708 20 1 0.000238019 -0.000498627 0.000471006 21 6 0.000333643 0.000209331 0.000193117 22 1 0.000077407 -0.000258364 0.000197430 23 1 0.000068433 -0.000135173 -0.000281798 24 1 -0.000313970 -0.000221519 0.000015131 25 6 0.000168339 -0.000248022 0.000535061 26 1 -0.000145455 0.000287112 -0.000399514 27 1 0.000143590 -0.000048716 0.000016864 28 6 0.000628264 -0.000537413 -0.000421183 29 1 -0.000820725 0.000252143 0.000072905 30 1 -0.000018235 0.000317449 0.000279663 31 6 0.000209673 0.000235149 -0.000681711 32 1 -0.000072688 0.000156258 -0.000261144 33 6 0.000247796 -0.000098751 0.001150616 34 6 -0.000474170 -0.000125765 -0.000360363 35 1 -0.000021658 -0.000081732 -0.000025129 36 1 -0.000052915 0.000168652 0.000054768 37 1 0.000318300 0.000295347 0.000111208 38 6 0.000119043 -0.000058939 0.000151728 39 1 -0.000060361 -0.000023825 -0.000071468 40 1 0.000014324 0.000056238 -0.000012095 41 6 0.000164495 0.000018255 0.000054289 42 1 0.000051201 -0.000041724 -0.000049721 43 1 0.000051182 -0.000072544 0.000050984 44 6 -0.000012612 0.000024434 -0.000065551 45 6 -0.000073737 -0.000025990 0.000088494 46 1 0.000024040 -0.000020174 -0.000041684 47 6 0.000282013 0.000128671 -0.000004162 48 1 -0.000157617 -0.000305464 -0.000024151 49 1 0.000056816 0.000045962 0.000092129 50 1 -0.000181734 0.000212187 0.000045485 51 6 -0.000036174 -0.000105722 0.000018726 52 1 -0.000020553 -0.000029482 0.000021788 53 1 0.000025808 -0.000047590 -0.000006374 54 17 -0.000385381 -0.000103663 0.000000804 55 7 0.001156713 -0.000271667 -0.000091255 56 1 -0.000271791 -0.000024563 -0.000416388 57 1 -0.000143741 -0.000090241 0.000493742 58 1 -0.000368544 0.000300645 0.000008869 59 1 -0.000241243 -0.000391345 -0.000077918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423733 RMS 0.000413977 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 = 0.17086 NET REACTION COORDINATE UP TO THIS POINT = 28.57826 # 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 2.463695 1.217248 -0.589272 2 6 0 1.616998 -0.157774 -0.556571 3 6 0 2.012937 -0.900739 0.654746 4 6 0 1.650777 -0.260741 1.936335 5 6 0 2.491247 1.060366 1.976070 6 6 0 2.216174 1.921081 0.755129 7 1 0 0.603854 0.222988 -0.382361 8 1 0 0.596871 0.021153 1.963685 9 1 0 1.886821 -0.886817 2.799533 10 1 0 2.212276 1.584177 2.894254 11 1 0 3.554223 0.819251 2.066380 12 1 0 1.173010 2.258431 0.785512 13 6 0 1.890826 2.095498 -1.704879 14 1 0 2.323011 3.094084 -1.601294 15 1 0 2.142173 1.723800 -2.700749 16 1 0 0.803711 2.191721 -1.631008 17 6 0 3.953890 0.998706 -0.853880 18 1 0 4.123028 0.434213 -1.774561 19 1 0 4.432702 1.974954 -0.976746 20 1 0 4.475346 0.485818 -0.042340 21 6 0 3.157361 -1.844048 0.698885 22 1 0 2.950389 -2.675947 1.375896 23 1 0 3.472251 -2.223030 -0.269315 24 1 0 4.003811 -1.309173 1.148107 25 6 0 1.596521 -0.973526 -1.841110 26 1 0 1.436487 -0.318953 -2.699305 27 1 0 2.548129 -1.484264 -2.015313 28 6 0 0.435809 -1.993136 -1.779006 29 1 0 -0.512450 -1.449360 -1.806209 30 1 0 0.469811 -2.623189 -2.672756 31 6 0 -0.122025 -2.568922 0.608728 32 1 0 0.049118 -3.252832 1.439749 33 6 0 0.536497 -2.849604 -0.551292 34 6 0 1.369967 -4.089150 -0.675423 35 1 0 2.289348 -3.922585 -1.244390 36 1 0 1.620285 -4.529981 0.291385 37 1 0 0.798330 -4.837645 -1.236595 38 6 0 -1.217748 -1.569272 0.811053 39 1 0 -1.232051 -1.254212 1.859544 40 1 0 -1.062269 -0.669334 0.211074 41 6 0 -2.622616 -2.110876 0.445599 42 1 0 -2.617137 -2.440100 -0.597760 43 1 0 -2.854056 -2.988287 1.059216 44 6 0 -3.649979 -1.019787 0.650187 45 6 0 -3.913752 -0.185159 -0.367075 46 1 0 -3.421346 -0.366422 -1.321411 47 6 0 -4.241275 -0.930792 2.025850 48 1 0 -4.901384 -1.786587 2.208437 49 1 0 -3.459737 -0.971359 2.793055 50 1 0 -4.818605 -0.021232 2.192319 51 6 0 -4.774463 1.024525 -0.337499 52 1 0 -5.419948 1.089290 -1.213142 53 1 0 -5.383588 1.108195 0.559359 54 17 0 -3.742188 2.523210 -0.394296 55 7 0 3.362974 5.202164 -0.245120 56 1 0 4.033702 5.480257 0.462890 57 1 0 3.710848 5.566963 -1.125814 58 1 0 2.505707 5.705593 -0.043479 59 1 0 2.826830 2.830361 0.773816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2516156 0.1636963 0.1186252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.3048050187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000159 -0.000017 0.000157 Rot= 1.000000 -0.000009 0.000004 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) = -1298.97469290 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 0.12795454D+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 0.000240451 -0.000850982 0.000240104 2 6 -0.000440080 0.001021398 -0.000358166 3 6 0.000022984 -0.000165098 0.000514115 4 6 0.000329324 -0.000313360 0.000246345 5 6 -0.000405843 0.000207730 -0.000225662 6 6 0.000198367 -0.000486245 0.000096394 7 1 0.000371816 -0.000179493 -0.000079849 8 1 -0.000267190 0.000164477 -0.000038141 9 1 -0.000039405 0.000156117 -0.000215305 10 1 -0.000028723 -0.000023976 0.000046910 11 1 0.000388505 -0.000183027 0.000085681 12 1 -0.000388084 0.000146993 -0.000002578 13 6 -0.000357951 -0.000092951 -0.000758953 14 1 0.000297444 0.000613831 0.000152359 15 1 0.000084002 0.000116425 0.000115292 16 1 -0.000190811 -0.000159459 -0.000028465 17 6 0.000590678 0.000459998 0.000341961 18 1 -0.000101049 0.000034524 -0.000068039 19 1 -0.000290393 -0.000719566 0.000135307 20 1 -0.000192899 0.000226935 -0.000311923 21 6 -0.000464284 -0.000491227 -0.000090047 22 1 -0.000092557 -0.000016464 -0.000144104 23 1 -0.000027052 0.000075568 0.000119448 24 1 0.000479810 0.000326975 0.000191375 25 6 0.000068382 0.000046919 -0.000270593 26 1 0.000024793 -0.000062905 0.000077747 27 1 -0.000146683 0.000038130 0.000006234 28 6 -0.000525107 0.000271754 -0.000019058 29 1 0.000543292 -0.000178545 -0.000006234 30 1 0.000016393 -0.000034120 -0.000088268 31 6 0.000042405 0.000269784 0.000119584 32 1 0.000058363 -0.000216197 0.000312687 33 6 -0.000020630 0.000087448 -0.000339098 34 6 0.000352070 0.000079421 0.000153488 35 1 -0.000093063 -0.000016254 0.000166106 36 1 -0.000020015 -0.000003803 -0.000140101 37 1 -0.000117093 -0.000091209 -0.000054094 38 6 -0.000092927 0.000227101 -0.000184280 39 1 -0.000011974 -0.000007327 0.000005419 40 1 -0.000029643 -0.000086667 0.000072392 41 6 0.000099959 -0.000155503 0.000144610 42 1 0.000067567 0.000004589 0.000050633 43 1 0.000025655 0.000215898 -0.000151086 44 6 0.000000930 0.000035152 0.000036421 45 6 -0.000034931 -0.000056409 0.000090945 46 1 0.000016995 -0.000015876 -0.000038943 47 6 -0.000077099 0.000027140 0.000355358 48 1 0.000202133 0.000223654 0.000002629 49 1 -0.000305936 0.000051682 -0.000291828 50 1 0.000172003 -0.000341154 -0.000022321 51 6 -0.000043524 -0.000104298 -0.000022024 52 1 0.000035950 0.000001977 0.000028678 53 1 0.000017209 0.000010082 0.000010820 54 17 -0.000445657 -0.000185504 -0.000007070 55 7 0.000274960 -0.000104525 -0.000272424 56 1 0.000300173 0.000102956 0.000265551 57 1 -0.000066919 -0.000167150 0.000056849 58 1 -0.000163908 0.000081742 -0.000042732 59 1 0.000158816 0.000182895 0.000029942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021398 RMS 0.000245036 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 = 0.16355 NET REACTION COORDINATE UP TO THIS POINT = 28.74181 # 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 2.463757 1.214218 -0.590209 2 6 0 1.617222 -0.153429 -0.558614 3 6 0 2.010084 -0.901469 0.655997 4 6 0 1.647829 -0.260189 1.936277 5 6 0 2.490490 1.060335 1.974478 6 6 0 2.217054 1.919701 0.754141 7 1 0 0.604439 0.225465 -0.385636 8 1 0 0.593489 0.027333 1.960693 9 1 0 1.880324 -0.885792 2.800331 10 1 0 2.212060 1.584257 2.892868 11 1 0 3.554573 0.814606 2.067086 12 1 0 1.173677 2.261645 0.784056 13 6 0 1.892429 2.098277 -1.707519 14 1 0 2.309746 3.103048 -1.584180 15 1 0 2.167015 1.741920 -2.702567 16 1 0 0.803334 2.174555 -1.650192 17 6 0 3.954190 0.996719 -0.854155 18 1 0 4.121883 0.431965 -1.775157 19 1 0 4.432248 1.970497 -0.977894 20 1 0 4.475016 0.484163 -0.044311 21 6 0 3.154358 -1.845352 0.701304 22 1 0 2.948231 -2.675145 1.379324 23 1 0 3.467028 -2.225634 -0.266261 24 1 0 4.004041 -1.305096 1.145113 25 6 0 1.596031 -0.971538 -1.842834 26 1 0 1.435190 -0.317162 -2.700730 27 1 0 2.547688 -1.481568 -2.017438 28 6 0 0.435131 -1.992104 -1.779950 29 1 0 -0.509645 -1.447068 -1.807209 30 1 0 0.469738 -2.622362 -2.673745 31 6 0 -0.119166 -2.565011 0.610180 32 1 0 0.054886 -3.246642 1.443740 33 6 0 0.536551 -2.847814 -0.552036 34 6 0 1.369990 -4.087998 -0.674724 35 1 0 2.288450 -3.923585 -1.244694 36 1 0 1.620552 -4.528069 0.291717 37 1 0 0.795777 -4.836805 -1.233903 38 6 0 -1.216806 -1.566363 0.810262 39 1 0 -1.229738 -1.248229 1.857858 40 1 0 -1.063500 -0.667788 0.207627 41 6 0 -2.620927 -2.110775 0.447324 42 1 0 -2.615633 -2.442301 -0.595279 43 1 0 -2.850392 -2.986681 1.062949 44 6 0 -3.649910 -1.020870 0.650990 45 6 0 -3.914444 -0.187137 -0.366698 46 1 0 -3.422120 -0.368946 -1.321043 47 6 0 -4.240305 -0.931878 2.026906 48 1 0 -4.881605 -1.799547 2.219221 49 1 0 -3.456112 -0.948961 2.792157 50 1 0 -4.835501 -0.033280 2.186699 51 6 0 -4.776258 1.021730 -0.337780 52 1 0 -5.421490 1.085190 -1.213683 53 1 0 -5.385989 1.104655 0.558778 54 17 0 -3.745556 2.521572 -0.394291 55 7 0 3.371310 5.200997 -0.242646 56 1 0 4.036496 5.473575 0.475790 57 1 0 3.734474 5.563139 -1.118146 58 1 0 2.513575 5.708260 -0.053458 59 1 0 2.830485 2.827990 0.773132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2517645 0.1635911 0.1186208 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.3444636905 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000241 0.000072 0.000017 Rot= 1.000000 0.000007 0.000010 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) = -1298.97469880 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 0.13251475D+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 -0.000027209 0.001311571 -0.000698711 2 6 0.000150331 -0.001619448 0.000569530 3 6 -0.000500823 0.000356149 -0.000878333 4 6 -0.001042143 0.000473015 -0.000004117 5 6 0.000879941 -0.000996048 0.000797213 6 6 -0.000179442 0.000703858 -0.000468638 7 1 -0.000314834 0.000091909 0.000139699 8 1 0.000799915 -0.000356270 0.000041372 9 1 0.000006225 0.000122291 -0.000012460 10 1 0.000007486 -0.000003500 -0.000008293 11 1 -0.000948240 0.000415726 -0.000198105 12 1 0.000506524 -0.000313071 -0.000009954 13 6 0.001314085 0.000011154 0.000764762 14 1 -0.000333216 -0.000487233 -0.000166362 15 1 -0.000021923 -0.000101095 -0.000087741 16 1 -0.000481035 0.000145306 0.000064073 17 6 -0.000590583 -0.000572604 -0.000612990 18 1 0.000009400 0.000035434 0.000035597 19 1 0.000334399 0.000715309 0.000005693 20 1 0.000347648 -0.000294802 0.000550810 21 6 0.000643042 0.001339970 0.000146914 22 1 0.000031594 -0.000383710 0.000473203 23 1 0.000124289 -0.000167104 -0.000379343 24 1 -0.000960540 -0.000809227 -0.000284359 25 6 0.000035501 0.000027632 0.000250970 26 1 -0.000015527 0.000064476 -0.000124367 27 1 -0.000002653 -0.000025875 0.000008452 28 6 0.001058901 -0.000091225 -0.000147080 29 1 -0.000947030 0.000310999 -0.000017403 30 1 -0.000062397 0.000045640 0.000024231 31 6 0.000221858 0.000293083 -0.000173650 32 1 -0.000095897 0.000137829 -0.000283278 33 6 0.000221627 0.000033278 0.000508126 34 6 -0.000431145 0.000099146 -0.000236084 35 1 0.000151525 0.000061627 -0.000087220 36 1 0.000030472 -0.000059971 0.000230448 37 1 0.000130517 0.000101891 0.000045509 38 6 0.000193983 0.000220469 -0.000030771 39 1 -0.000131388 -0.000023094 -0.000017025 40 1 0.000066182 -0.000126814 0.000088984 41 6 0.000125502 0.000018332 0.000101076 42 1 0.000027921 0.000021957 0.000021608 43 1 -0.000044522 -0.000057967 -0.000010410 44 6 0.000014199 -0.000109202 0.000054958 45 6 -0.000054109 -0.000066786 0.000018542 46 1 0.000016980 0.000026899 -0.000004421 47 6 0.000133739 -0.000084793 0.000281950 48 1 0.000112115 0.000201212 -0.000047423 49 1 -0.000239375 0.000016898 -0.000170019 50 1 0.000019242 -0.000108753 0.000026151 51 6 -0.000087974 -0.000115970 -0.000031814 52 1 0.000044751 0.000063025 0.000008302 53 1 0.000049920 0.000050121 -0.000008882 54 17 -0.000493731 -0.000258933 -0.000007421 55 7 0.001700725 0.000010333 0.000879518 56 1 -0.001247384 -0.000238124 -0.000992194 57 1 -0.000143518 -0.000113379 -0.000016149 58 1 0.000016254 0.000257576 0.000137609 59 1 -0.000130157 -0.000199120 -0.000060282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700725 RMS 0.000433057 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 = 0.18051 NET REACTION COORDINATE UP TO THIS POINT = 28.92232 # 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 2.465032 1.216855 -0.590223 2 6 0 1.615477 -0.158378 -0.557610 3 6 0 2.007796 -0.901572 0.653833 4 6 0 1.645601 -0.259885 1.935305 5 6 0 2.489796 1.057957 1.975887 6 6 0 2.217489 1.920116 0.754522 7 1 0 0.602938 0.224025 -0.385184 8 1 0 0.593714 0.024365 1.962065 9 1 0 1.879400 -0.884895 2.797749 10 1 0 2.212340 1.583628 2.893438 11 1 0 3.550915 0.815526 2.065068 12 1 0 1.174730 2.258562 0.783312 13 6 0 1.894480 2.096675 -1.706348 14 1 0 2.299878 3.104251 -1.577528 15 1 0 2.179948 1.746425 -2.700472 16 1 0 0.802416 2.165146 -1.658058 17 6 0 3.955035 0.996426 -0.854053 18 1 0 4.121443 0.439886 -1.780038 19 1 0 4.436475 1.972082 -0.967015 20 1 0 4.474383 0.475503 -0.046135 21 6 0 3.152438 -1.843619 0.699503 22 1 0 2.944250 -2.674137 1.379506 23 1 0 3.467799 -2.226259 -0.267919 24 1 0 3.997643 -1.311668 1.148957 25 6 0 1.595646 -0.971005 -1.843666 26 1 0 1.435360 -0.314746 -2.700250 27 1 0 2.546673 -1.481365 -2.019631 28 6 0 0.435875 -1.991172 -1.781334 29 1 0 -0.514049 -1.448973 -1.809232 30 1 0 0.470072 -2.623305 -2.674191 31 6 0 -0.117549 -2.561601 0.609765 32 1 0 0.056271 -3.243240 1.442508 33 6 0 0.538020 -2.845656 -0.551735 34 6 0 1.370310 -4.086196 -0.674021 35 1 0 2.290825 -3.920818 -1.241408 36 1 0 1.618334 -4.527888 0.293129 37 1 0 0.797635 -4.833707 -1.236415 38 6 0 -1.215898 -1.563994 0.810556 39 1 0 -1.230388 -1.246612 1.858393 40 1 0 -1.062567 -0.665245 0.208841 41 6 0 -2.619627 -2.109921 0.447555 42 1 0 -2.613981 -2.440410 -0.595219 43 1 0 -2.848172 -2.986788 1.062311 44 6 0 -3.650162 -1.021517 0.651592 45 6 0 -3.915556 -0.188086 -0.366288 46 1 0 -3.422790 -0.369570 -1.320456 47 6 0 -4.239206 -0.932046 2.027898 48 1 0 -4.856800 -1.812755 2.232488 49 1 0 -3.453894 -0.919165 2.791000 50 1 0 -4.857337 -0.048325 2.178866 51 6 0 -4.777733 1.020659 -0.338180 52 1 0 -5.421909 1.084442 -1.214722 53 1 0 -5.387852 1.104382 0.557973 54 17 0 -3.747571 2.520641 -0.394147 55 7 0 3.375967 5.199148 -0.240671 56 1 0 4.033779 5.497849 0.469459 57 1 0 3.743167 5.529663 -1.126487 58 1 0 2.517864 5.715789 -0.073918 59 1 0 2.829831 2.828603 0.774924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519387 0.1635408 0.1186354 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.6842611339 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000039 -0.000004 -0.000147 Rot= 1.000000 0.000052 -0.000005 -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) = -1298.97469751 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 0.12952469D+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 -0.000085325 -0.001287984 0.000713015 2 6 -0.000038809 0.002129146 -0.000906738 3 6 -0.000082380 -0.000215908 0.000645410 4 6 0.001065390 -0.000002350 -0.000581801 5 6 -0.001391172 0.000932578 -0.000827833 6 6 0.000243828 -0.000523783 0.000243972 7 1 0.000285077 -0.000039367 -0.000059874 8 1 -0.001068960 0.000414657 -0.000063411 9 1 0.000148600 -0.000607679 0.000630861 10 1 -0.000052009 -0.000088010 0.000098886 11 1 0.001364743 -0.000522811 0.000273314 12 1 -0.000446996 0.000259483 0.000066405 13 6 -0.000936685 0.000309166 -0.000335508 14 1 0.000196502 0.000224295 -0.000107259 15 1 -0.000137872 -0.000115267 -0.000156167 16 1 0.000788356 -0.000067190 0.000068634 17 6 0.000282804 0.000229491 0.000493299 18 1 0.000171470 -0.000023196 0.000035586 19 1 -0.000193476 -0.000419670 -0.000073571 20 1 -0.000262300 0.000200327 -0.000446780 21 6 -0.001155672 -0.002342298 -0.000164466 22 1 0.000021445 0.000301483 -0.000682506 23 1 -0.000174259 0.000344369 0.000551406 24 1 0.001556559 0.001208148 0.000595417 25 6 -0.000040582 -0.000071516 -0.000008454 26 1 -0.000069591 0.000104126 -0.000057999 27 1 0.000142186 -0.000055984 0.000052216 28 6 -0.001117506 -0.000189497 -0.000099047 29 1 0.000970427 -0.000317539 0.000036362 30 1 0.000055926 0.000168472 0.000162579 31 6 -0.000034690 0.000270812 -0.000014486 32 1 0.000002094 -0.000090700 0.000130235 33 6 -0.000122403 0.000101759 -0.000253454 34 6 0.000133105 -0.000051029 -0.000000520 35 1 -0.000101663 -0.000070698 0.000092557 36 1 -0.000060356 0.000093384 -0.000212994 37 1 0.000094148 0.000094293 0.000089656 38 6 0.000043314 0.000038723 0.000103146 39 1 0.000021148 -0.000064216 -0.000052845 40 1 -0.000052311 0.000070776 -0.000062468 41 6 0.000201377 0.000094294 0.000092483 42 1 0.000011450 -0.000033402 -0.000071861 43 1 0.000022444 0.000019138 -0.000017471 44 6 -0.000005138 0.000006594 -0.000051780 45 6 -0.000087960 -0.000092955 0.000087507 46 1 0.000007592 0.000001568 -0.000018894 47 6 0.000177632 0.000051021 -0.000108200 48 1 -0.000232255 -0.000311927 -0.000027790 49 1 0.000206588 -0.000011121 0.000179502 50 1 -0.000144954 0.000290759 0.000050329 51 6 -0.000043614 -0.000113054 -0.000000918 52 1 -0.000026349 -0.000009476 -0.000010074 53 1 0.000001249 -0.000024065 -0.000003195 54 17 -0.000376271 -0.000182787 -0.000004749 55 7 -0.001301475 -0.000041324 -0.000563278 56 1 0.000939237 0.000306517 0.000988481 57 1 0.000116006 0.000043486 -0.000278971 58 1 0.000567645 -0.000400424 -0.000158456 59 1 0.000004686 0.000078364 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342298 RMS 0.000481267 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 = 0.17205 NET REACTION COORDINATE UP TO THIS POINT = 29.09437 # 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 2.464796 1.214308 -0.589876 2 6 0 1.617399 -0.150949 -0.560063 3 6 0 2.006943 -0.902243 0.654908 4 6 0 1.644974 -0.260543 1.935052 5 6 0 2.488792 1.058624 1.975451 6 6 0 2.217459 1.919304 0.754638 7 1 0 0.605302 0.228235 -0.386827 8 1 0 0.590832 0.028421 1.957867 9 1 0 1.874467 -0.888482 2.800353 10 1 0 2.209053 1.580893 2.894318 11 1 0 3.553202 0.812096 2.070660 12 1 0 1.173744 2.259436 0.784048 13 6 0 1.894767 2.097831 -1.706822 14 1 0 2.307611 3.103136 -1.585240 15 1 0 2.171809 1.740437 -2.699963 16 1 0 0.805662 2.172659 -1.650175 17 6 0 3.955023 0.996410 -0.852773 18 1 0 4.126381 0.442153 -1.779468 19 1 0 4.436739 1.971199 -0.963775 20 1 0 4.473123 0.473918 -0.046624 21 6 0 3.151152 -1.848952 0.702609 22 1 0 2.944094 -2.680431 1.376318 23 1 0 3.466995 -2.224843 -0.264590 24 1 0 3.999928 -1.307528 1.149953 25 6 0 1.596436 -0.970066 -1.843223 26 1 0 1.434596 -0.314971 -2.701452 27 1 0 2.548312 -1.479924 -2.017499 28 6 0 0.435834 -1.990622 -1.780809 29 1 0 -0.508946 -1.445826 -1.808084 30 1 0 0.471228 -2.619749 -2.674375 31 6 0 -0.117405 -2.559764 0.608646 32 1 0 0.055864 -3.241684 1.440841 33 6 0 0.537229 -2.844826 -0.553059 34 6 0 1.369775 -4.085179 -0.675276 35 1 0 2.292301 -3.918658 -1.238116 36 1 0 1.613261 -4.529401 0.291178 37 1 0 0.800002 -4.830691 -1.241929 38 6 0 -1.214871 -1.562522 0.811368 39 1 0 -1.229882 -1.248474 1.859957 40 1 0 -1.062004 -0.662054 0.211832 41 6 0 -2.617621 -2.108778 0.447229 42 1 0 -2.610568 -2.437696 -0.596177 43 1 0 -2.845103 -2.987097 1.060179 44 6 0 -3.649771 -1.021960 0.651894 45 6 0 -3.916392 -0.188955 -0.366023 46 1 0 -3.423526 -0.369991 -1.320195 47 6 0 -4.239230 -0.933189 2.028290 48 1 0 -4.837396 -1.826614 2.239717 49 1 0 -3.453825 -0.895892 2.791399 50 1 0 -4.877786 -0.061851 2.172300 51 6 0 -4.779131 1.019305 -0.337934 52 1 0 -5.423624 1.082804 -1.214333 53 1 0 -5.389249 1.102449 0.558264 54 17 0 -3.749435 2.519753 -0.393602 55 7 0 3.379512 5.198687 -0.240635 56 1 0 4.036734 5.517993 0.464645 57 1 0 3.755817 5.490184 -1.137742 58 1 0 2.523199 5.726842 -0.100752 59 1 0 2.828583 2.828421 0.774720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2520126 0.1634871 0.1186261 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.6718602614 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000158 0.000001 -0.000183 Rot= 1.000000 0.000051 -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) = -1298.97468598 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 0.13117365D+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 0.000208973 0.001303131 -0.000364246 2 6 0.000577011 -0.002474034 0.001091224 3 6 0.000067609 -0.000266873 -0.000606641 4 6 -0.001174768 -0.000312868 0.000802518 5 6 0.001412440 -0.000955918 0.000630989 6 6 -0.000348842 0.000185220 -0.000084613 7 1 -0.000644812 0.000183347 0.000067630 8 1 0.000898104 -0.000326156 0.000102181 9 1 -0.000144502 0.000785545 -0.000868825 10 1 -0.000007470 0.000185558 -0.000079613 11 1 -0.001367012 0.000504774 -0.000352383 12 1 0.000325842 -0.000200016 -0.000034720 13 6 0.000677937 -0.000251974 0.000719187 14 1 0.000177587 0.000100633 0.000080890 15 1 -0.000086107 -0.000130964 -0.000653024 16 1 -0.000596951 0.000086808 -0.000105052 17 6 0.000362461 -0.000113586 -0.000210478 18 1 -0.000219054 -0.000068632 0.000047131 19 1 -0.000058802 0.000114006 0.000085336 20 1 0.000131529 -0.000087958 0.000227680 21 6 0.000797458 0.003425646 0.000158818 22 1 -0.000221173 -0.000793303 0.001006972 23 1 0.000322390 -0.000455202 -0.000955707 24 1 -0.001560216 -0.001314367 -0.000532824 25 6 -0.000070372 0.000659544 -0.000459797 26 1 0.000177851 -0.000364851 0.000187064 27 1 -0.000035938 0.000049622 -0.000035002 28 6 0.001072802 0.000489898 -0.000102463 29 1 -0.001020626 0.000393092 -0.000042582 30 1 -0.000085405 -0.000321806 -0.000341213 31 6 0.000187442 0.000258973 0.000267091 32 1 0.000096083 -0.000241770 0.000300291 33 6 0.000277255 -0.000075537 0.000094528 34 6 -0.000067565 0.000242970 0.000074769 35 1 0.000149310 0.000018667 -0.000068992 36 1 0.000052910 -0.000050463 0.000142419 37 1 -0.000187763 -0.000181605 -0.000132353 38 6 -0.000069785 0.000277085 -0.000024430 39 1 0.000096603 0.000044136 0.000052396 40 1 -0.000039724 0.000006300 -0.000020098 41 6 0.000044507 0.000052067 -0.000084048 42 1 -0.000076859 0.000002892 -0.000004022 43 1 -0.000033388 0.000007185 0.000026962 44 6 -0.000085331 0.000074421 0.000022455 45 6 -0.000049954 -0.000087785 0.000061910 46 1 0.000017393 -0.000008829 -0.000036744 47 6 -0.000169409 -0.000055971 0.000093607 48 1 0.000055369 0.000192439 0.000010195 49 1 -0.000059647 -0.000086662 -0.000090071 50 1 0.000250704 -0.000187078 -0.000039573 51 6 -0.000115898 -0.000086853 -0.000006818 52 1 0.000033129 0.000012759 -0.000006522 53 1 0.000018578 0.000024113 0.000001908 54 17 -0.000434140 -0.000251761 -0.000002517 55 7 0.000176067 0.000584409 -0.000227913 56 1 -0.000658743 -0.000172171 -0.000708749 57 1 -0.000198891 -0.000010593 0.000956610 58 1 0.001043377 -0.000479156 -0.000041495 59 1 0.000180425 0.000149501 0.000010770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425646 RMS 0.000539060 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 = 0.16948 NET REACTION COORDINATE UP TO THIS POINT = 29.26384 # 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 2.465980 1.216252 -0.589013 2 6 0 1.615999 -0.156721 -0.558357 3 6 0 2.004315 -0.903236 0.654169 4 6 0 1.642430 -0.260753 1.935542 5 6 0 2.487925 1.056243 1.976537 6 6 0 2.217056 1.918728 0.756085 7 1 0 0.602703 0.227947 -0.388550 8 1 0 0.590513 0.027003 1.961336 9 1 0 1.874554 -0.885778 2.798130 10 1 0 2.208997 1.581413 2.894163 11 1 0 3.549148 0.812250 2.067473 12 1 0 1.173559 2.257229 0.784450 13 6 0 1.897032 2.098402 -1.705706 14 1 0 2.328965 3.098445 -1.595864 15 1 0 2.152761 1.730685 -2.701215 16 1 0 0.808380 2.193754 -1.636240 17 6 0 3.956749 0.994985 -0.850730 18 1 0 4.126004 0.442788 -1.778772 19 1 0 4.439273 1.970144 -0.957748 20 1 0 4.473662 0.469484 -0.045148 21 6 0 3.149788 -1.843771 0.700625 22 1 0 2.941027 -2.676629 1.379129 23 1 0 3.468159 -2.225007 -0.267217 24 1 0 3.993834 -1.312277 1.153028 25 6 0 1.596462 -0.969268 -1.844965 26 1 0 1.437867 -0.315107 -2.702742 27 1 0 2.547281 -1.480572 -2.018453 28 6 0 0.435476 -1.988282 -1.782830 29 1 0 -0.512664 -1.444518 -1.808558 30 1 0 0.468901 -2.619298 -2.676251 31 6 0 -0.113515 -2.555824 0.610840 32 1 0 0.063580 -3.236367 1.445713 33 6 0 0.538768 -2.842320 -0.552781 34 6 0 1.369611 -4.083530 -0.676698 35 1 0 2.291770 -3.919736 -1.241928 36 1 0 1.614035 -4.527653 0.289797 37 1 0 0.795726 -4.828447 -1.242329 38 6 0 -1.214490 -1.560195 0.811853 39 1 0 -1.229751 -1.245411 1.860308 40 1 0 -1.063377 -0.659444 0.212030 41 6 0 -2.616519 -2.108211 0.446631 42 1 0 -2.608662 -2.435800 -0.597165 43 1 0 -2.843652 -2.987089 1.058351 44 6 0 -3.650475 -1.022849 0.651694 45 6 0 -3.917752 -0.189984 -0.366046 46 1 0 -3.424644 -0.370481 -1.320274 47 6 0 -4.239046 -0.934825 2.028371 48 1 0 -4.822006 -1.835865 2.247881 49 1 0 -3.452762 -0.879433 2.789061 50 1 0 -4.890225 -0.073214 2.167654 51 6 0 -4.781088 1.017733 -0.337783 52 1 0 -5.425550 1.081211 -1.214065 53 1 0 -5.390932 1.100409 0.558610 54 17 0 -3.751986 2.518483 -0.393290 55 7 0 3.385980 5.197079 -0.242727 56 1 0 4.040433 5.528717 0.459160 57 1 0 3.766342 5.471321 -1.143846 58 1 0 2.530639 5.729185 -0.116607 59 1 0 2.828990 2.828387 0.777943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2522070 0.1633873 0.1186268 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.8204287116 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000096 0.000025 -0.000103 Rot= 1.000000 0.000037 -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) = -1298.97469450 A.U. after 11 cycles NFock= 11 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 0.12845582D+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 0.000040336 -0.000910356 0.000311839 2 6 -0.000872501 0.002229890 -0.000931510 3 6 -0.000424379 0.000283628 0.000233659 4 6 0.000373517 0.000359517 -0.000852530 5 6 -0.001018011 0.000585697 -0.000323890 6 6 0.000254672 0.000351100 -0.000117733 7 1 0.000814241 -0.000436707 -0.000018154 8 1 -0.000496323 0.000097550 -0.000040357 9 1 0.000130279 -0.000698514 0.000752952 10 1 0.000091191 -0.000084900 -0.000006228 11 1 0.001013491 -0.000338745 0.000217617 12 1 -0.000020465 0.000094494 0.000019278 13 6 -0.000394928 0.000739311 0.000437383 14 1 -0.000314190 -0.000604793 -0.000030602 15 1 0.000210989 -0.000067683 -0.000251957 16 1 0.000598972 -0.000131984 -0.000023505 17 6 -0.000137803 0.000205359 0.000129109 18 1 0.000000091 -0.000037782 -0.000050776 19 1 0.000012686 -0.000133861 -0.000052910 20 1 -0.000131161 0.000048160 -0.000053957 21 6 -0.000844317 -0.003249874 -0.000122967 22 1 0.000150855 0.000761951 -0.001061111 23 1 -0.000346335 0.000525857 0.000980195 24 1 0.001452371 0.001195703 0.000553340 25 6 0.000043677 -0.000431465 0.000599321 26 1 -0.000126852 0.000373630 -0.000186481 27 1 0.000196706 -0.000166597 -0.000061256 28 6 -0.000608832 -0.000253032 0.000277631 29 1 0.000472874 -0.000125316 -0.000075082 30 1 -0.000032220 0.000016635 0.000158834 31 6 0.000144274 -0.000125494 0.000188793 32 1 -0.000189936 0.000484697 -0.000669295 33 6 -0.000161127 0.000218723 -0.000274831 34 6 -0.000180544 -0.000200787 -0.000155832 35 1 -0.000168928 0.000046375 0.000086497 36 1 0.000047508 -0.000072727 -0.000017231 37 1 0.000268316 0.000284025 0.000292436 38 6 0.000318401 0.000047892 0.000137321 39 1 -0.000031190 -0.000004176 -0.000018619 40 1 0.000086979 -0.000106145 0.000018238 41 6 0.000152741 0.000216754 -0.000078972 42 1 -0.000051789 -0.000028607 -0.000010316 43 1 -0.000014562 -0.000157465 0.000131620 44 6 0.000065867 -0.000146352 -0.000002682 45 6 -0.000058613 -0.000075274 -0.000043420 46 1 0.000006086 0.000003081 0.000007375 47 6 0.000188435 -0.000227766 -0.000058108 48 1 -0.000088366 0.000037762 -0.000056885 49 1 0.000099520 -0.000090716 0.000103609 50 1 -0.000114160 0.000254395 0.000052204 51 6 -0.000107703 -0.000073401 0.000031037 52 1 -0.000022876 0.000010483 -0.000056391 53 1 -0.000008255 0.000039817 0.000004331 54 17 -0.000416689 -0.000223181 0.000006133 55 7 0.000532493 0.000402727 -0.000676152 56 1 -0.000504461 -0.000190868 -0.000610774 57 1 -0.000204790 -0.000005126 0.001186250 58 1 0.000567740 -0.000292584 0.000063178 59 1 -0.000243005 -0.000222929 0.000010337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249874 RMS 0.000483226 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 = 0.16431 NET REACTION COORDINATE UP TO THIS POINT = 29.42816 # 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 2.466123 1.214959 -0.588580 2 6 0 1.615490 -0.151021 -0.560764 3 6 0 2.000881 -0.902849 0.653874 4 6 0 1.639688 -0.259525 1.934419 5 6 0 2.487562 1.056694 1.976251 6 6 0 2.218434 1.919255 0.756176 7 1 0 0.603862 0.228650 -0.389948 8 1 0 0.587462 0.030407 1.958648 9 1 0 1.868270 -0.887413 2.798680 10 1 0 2.210542 1.581140 2.894608 11 1 0 3.550037 0.808623 2.068640 12 1 0 1.175273 2.258989 0.784818 13 6 0 1.898481 2.100230 -1.703735 14 1 0 2.345498 3.093718 -1.605148 15 1 0 2.138411 1.722723 -2.700323 16 1 0 0.812440 2.211175 -1.621386 17 6 0 3.956099 0.994424 -0.850342 18 1 0 4.125028 0.444115 -1.779782 19 1 0 4.439963 1.969297 -0.954868 20 1 0 4.472294 0.466406 -0.045313 21 6 0 3.146080 -1.848341 0.703396 22 1 0 2.938348 -2.678629 1.378095 23 1 0 3.463481 -2.225491 -0.262808 24 1 0 3.992937 -1.308166 1.151191 25 6 0 1.596585 -0.968548 -1.844770 26 1 0 1.436505 -0.314381 -2.703719 27 1 0 2.547795 -1.479840 -2.018226 28 6 0 0.435465 -1.987886 -1.782635 29 1 0 -0.511251 -1.443928 -1.810559 30 1 0 0.469910 -2.619924 -2.675079 31 6 0 -0.112268 -2.551949 0.609914 32 1 0 0.063218 -3.232053 1.442766 33 6 0 0.538558 -2.840389 -0.553700 34 6 0 1.369392 -4.081667 -0.676371 35 1 0 2.288342 -3.917683 -1.245883 36 1 0 1.619070 -4.523517 0.289809 37 1 0 0.794450 -4.827826 -1.237071 38 6 0 -1.212397 -1.557052 0.811817 39 1 0 -1.228814 -1.242294 1.860234 40 1 0 -1.061019 -0.656872 0.212119 41 6 0 -2.613594 -2.107394 0.446871 42 1 0 -2.605563 -2.435756 -0.596686 43 1 0 -2.838420 -2.986795 1.059333 44 6 0 -3.649799 -1.024172 0.651822 45 6 0 -3.919219 -0.192060 -0.366126 46 1 0 -3.426350 -0.372186 -1.320506 47 6 0 -4.237551 -0.936471 2.028844 48 1 0 -4.813046 -1.841257 2.251944 49 1 0 -3.451219 -0.871895 2.788796 50 1 0 -4.896436 -0.079831 2.165618 51 6 0 -4.783680 1.014914 -0.337786 52 1 0 -5.428263 1.077839 -1.214060 53 1 0 -5.393460 1.097289 0.558693 54 17 0 -3.755404 2.516249 -0.393296 55 7 0 3.395969 5.194896 -0.245437 56 1 0 4.054791 5.514407 0.454890 57 1 0 3.768335 5.490411 -1.139104 58 1 0 2.542121 5.720789 -0.100714 59 1 0 2.830238 2.827676 0.777868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2524196 0.1633058 0.1186241 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.1636624584 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000183 0.000046 0.000128 Rot= 1.000000 -0.000022 -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) = -1298.97471598 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13143078D+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 -0.000160950 0.000685463 -0.000020194 2 6 0.001130987 -0.001425541 0.000434165 3 6 0.000179740 -0.000434966 -0.000192502 4 6 -0.000083334 -0.000180401 0.000424608 5 6 0.000406812 -0.000445875 0.000160905 6 6 -0.000173100 -0.000162603 -0.000140499 7 1 -0.000984548 0.000537999 0.000048642 8 1 0.000005997 0.000061751 0.000001874 9 1 -0.000038512 0.000284471 -0.000334509 10 1 -0.000055425 0.000007996 0.000065393 11 1 -0.000329477 0.000110056 -0.000050401 12 1 -0.000023295 0.000021621 -0.000000029 13 6 -0.000210883 0.000121818 -0.000134630 14 1 -0.000139899 -0.000024749 0.000143155 15 1 0.000018167 0.000200624 0.000146743 16 1 0.000421283 -0.000203952 -0.000253214 17 6 0.000457546 -0.000207902 0.000172465 18 1 0.000069135 -0.000009869 0.000062661 19 1 -0.000100860 -0.000201335 -0.000032201 20 1 -0.000185467 0.000132395 -0.000324409 21 6 0.000160077 0.002736161 -0.000032323 22 1 -0.000230886 -0.000988514 0.000979774 23 1 0.000271634 -0.000463755 -0.000963515 24 1 -0.000705412 -0.000661272 -0.000147358 25 6 -0.000126857 0.000444022 -0.000419183 26 1 0.000099656 -0.000273386 0.000202531 27 1 0.000022655 0.000051835 0.000045856 28 6 0.000146650 0.000033707 -0.000342531 29 1 -0.000201733 0.000131590 0.000024298 30 1 0.000009327 0.000064185 -0.000031886 31 6 0.000102897 0.000353240 -0.000040196 32 1 0.000154220 -0.000343896 0.000450087 33 6 0.000090085 0.000001861 0.000217140 34 6 0.000018667 0.000240805 0.000133954 35 1 0.000101652 -0.000008409 -0.000064926 36 1 -0.000058462 0.000021824 0.000035893 37 1 -0.000118161 -0.000207728 -0.000103224 38 6 -0.000123102 0.000074048 0.000080637 39 1 0.000093317 -0.000042715 -0.000021592 40 1 -0.000074586 0.000202962 -0.000159269 41 6 0.000036802 0.000090212 0.000004851 42 1 -0.000040623 0.000002945 -0.000020455 43 1 -0.000016648 0.000032008 0.000004409 44 6 0.000044524 -0.000047794 -0.000043632 45 6 -0.000011444 -0.000164177 0.000052337 46 1 0.000018309 0.000003884 -0.000015645 47 6 -0.000023286 0.000030875 -0.000044450 48 1 -0.000105122 -0.000052313 -0.000054712 49 1 0.000092482 -0.000072136 0.000094880 50 1 0.000099866 0.000081879 0.000045503 51 6 -0.000105862 -0.000099468 0.000030349 52 1 -0.000003843 0.000021258 -0.000037234 53 1 -0.000003008 0.000029593 -0.000003354 54 17 -0.000439029 -0.000231037 -0.000000326 55 7 0.000140080 -0.001379461 0.000594885 56 1 0.000593351 0.000185688 0.001087931 57 1 0.000639544 0.000571677 -0.001952466 58 1 -0.000987624 0.000538663 0.000252522 59 1 0.000235975 0.000224138 -0.000017583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736161 RMS 0.000417955 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 = 0.16600 NET REACTION COORDINATE UP TO THIS POINT = 29.59416 # 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 2.466482 1.216110 -0.589329 2 6 0 1.615429 -0.153782 -0.560249 3 6 0 1.999357 -0.903792 0.653697 4 6 0 1.638042 -0.259216 1.934455 5 6 0 2.487825 1.054789 1.976603 6 6 0 2.220156 1.919160 0.756013 7 1 0 0.601468 0.233311 -0.393121 8 1 0 0.585833 0.032869 1.957071 9 1 0 1.865221 -0.885821 2.798720 10 1 0 2.211725 1.579590 2.895253 11 1 0 3.549317 0.805751 2.068541 12 1 0 1.178093 2.263031 0.785020 13 6 0 1.899237 2.101271 -1.704438 14 1 0 2.342412 3.095639 -1.600783 15 1 0 2.143414 1.727292 -2.700100 16 1 0 0.813746 2.206718 -1.625442 17 6 0 3.956402 0.992715 -0.851806 18 1 0 4.123200 0.438435 -1.779169 19 1 0 4.440152 1.966415 -0.962901 20 1 0 4.473577 0.468415 -0.046460 21 6 0 3.144784 -1.845083 0.702473 22 1 0 2.939035 -2.673365 1.388880 23 1 0 3.458177 -2.234332 -0.264503 24 1 0 3.991361 -1.308005 1.146057 25 6 0 1.596353 -0.968232 -1.845821 26 1 0 1.437902 -0.314839 -2.704252 27 1 0 2.547462 -1.479603 -2.018687 28 6 0 0.435183 -1.987362 -1.783915 29 1 0 -0.511118 -1.442712 -1.811141 30 1 0 0.470086 -2.618537 -2.676402 31 6 0 -0.110317 -2.549067 0.611274 32 1 0 0.068795 -3.227317 1.447647 33 6 0 0.539018 -2.839065 -0.553246 34 6 0 1.369422 -4.080625 -0.674734 35 1 0 2.284294 -3.919801 -1.252406 36 1 0 1.625518 -4.515949 0.292972 37 1 0 0.790085 -4.831974 -1.226180 38 6 0 -1.212181 -1.554898 0.811093 39 1 0 -1.227694 -1.237377 1.858538 40 1 0 -1.062549 -0.655705 0.208496 41 6 0 -2.612779 -2.107106 0.447754 42 1 0 -2.604405 -2.437259 -0.595224 43 1 0 -2.836625 -2.985291 1.061668 44 6 0 -3.649576 -1.024338 0.652093 45 6 0 -3.919959 -0.193073 -0.366164 46 1 0 -3.427421 -0.373655 -1.320690 47 6 0 -4.236860 -0.936719 2.029392 48 1 0 -4.820183 -1.838086 2.248563 49 1 0 -3.449443 -0.882780 2.789323 50 1 0 -4.887378 -0.074519 2.170281 51 6 0 -4.785131 1.013453 -0.338602 52 1 0 -5.428520 1.075593 -1.215856 53 1 0 -5.396347 1.095776 0.556964 54 17 0 -3.757480 2.515264 -0.393625 55 7 0 3.399410 5.193506 -0.247074 56 1 0 4.055434 5.472888 0.477413 57 1 0 3.777873 5.540932 -1.123718 58 1 0 2.542820 5.712436 -0.077741 59 1 0 2.837055 2.825776 0.777258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2525305 0.1632401 0.1186270 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.1664860918 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000103 0.000042 0.000302 Rot= 1.000000 -0.000061 0.000019 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) = -1298.97473394 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 0.12832042D+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 0.000197059 -0.000637073 0.000201122 2 6 -0.001459970 0.001689361 -0.000366419 3 6 -0.000614059 0.000400796 -0.000084957 4 6 -0.000430644 0.000338531 -0.000350933 5 6 -0.000155158 0.000250605 -0.000221067 6 6 0.000416519 0.000387269 0.000201964 7 1 0.001342944 -0.000834422 0.000025844 8 1 0.000360136 -0.000128685 0.000059617 9 1 0.000005079 -0.000199911 0.000134380 10 1 -0.000020448 0.000016844 -0.000054440 11 1 0.000136881 -0.000027524 -0.000013593 12 1 0.000170055 -0.000057627 0.000019887 13 6 0.000219969 -0.000128080 0.000612092 14 1 -0.000015001 0.000284585 0.000048404 15 1 0.000256099 -0.000066315 -0.000498872 16 1 -0.000450331 0.000011444 -0.000163869 17 6 -0.000155999 0.000150538 -0.000416198 18 1 0.000043559 -0.000061706 0.000013819 19 1 0.000074118 0.000100867 0.000019335 20 1 0.000064778 -0.000163811 0.000250855 21 6 -0.000627416 -0.003314776 0.000015126 22 1 0.000307954 0.001292817 -0.001394892 23 1 -0.000337757 0.000735648 0.001385431 24 1 0.000980863 0.000713206 0.000240019 25 6 0.000228182 -0.000253386 0.000449074 26 1 -0.000106600 0.000311575 -0.000211029 27 1 0.000106544 -0.000094456 -0.000011369 28 6 0.000083950 -0.000039752 0.000347076 29 1 -0.000238593 0.000068146 -0.000036766 30 1 -0.000077913 -0.000236685 -0.000140129 31 6 0.000301454 -0.000095817 0.000541811 32 1 -0.000186881 0.000476032 -0.000703559 33 6 -0.000078492 0.000034301 -0.000095883 34 6 -0.000115481 -0.000236878 -0.000128016 35 1 -0.000114034 -0.000097278 0.000112656 36 1 0.000018739 0.000022656 -0.000137141 37 1 0.000246336 0.000368880 0.000196291 38 6 0.000204818 0.000209771 -0.000073657 39 1 -0.000013957 -0.000009059 0.000053893 40 1 0.000015943 -0.000097573 0.000069237 41 6 0.000061144 0.000153737 -0.000045136 42 1 -0.000112576 0.000024549 -0.000033271 43 1 -0.000068559 -0.000182486 0.000119106 44 6 0.000034459 -0.000063772 0.000009855 45 6 0.000001984 -0.000128921 -0.000027075 46 1 0.000015212 0.000020887 0.000016382 47 6 0.000100374 -0.000298146 0.000056056 48 1 0.000017730 0.000264015 -0.000072722 49 1 -0.000027125 -0.000081386 0.000027083 50 1 -0.000016633 0.000101028 0.000003567 51 6 -0.000117971 -0.000123709 -0.000026811 52 1 -0.000014284 0.000040847 0.000001246 53 1 0.000043768 0.000009157 0.000001757 54 17 -0.000457156 -0.000230209 0.000014192 55 7 0.001049356 0.001153020 0.000202730 56 1 -0.001136803 -0.000321960 -0.001198852 57 1 -0.000442217 -0.000472131 0.001097529 58 1 0.000890207 -0.000448731 -0.000097591 59 1 -0.000404156 -0.000498850 0.000056809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314776 RMS 0.000486059 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 = 0.17566 NET REACTION COORDINATE UP TO THIS POINT = 29.76982 # 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 2.466474 1.214672 -0.589530 2 6 0 1.614091 -0.151484 -0.561175 3 6 0 1.997826 -0.903071 0.653218 4 6 0 1.637002 -0.258149 1.933575 5 6 0 2.488128 1.055735 1.975617 6 6 0 2.220820 1.918621 0.755790 7 1 0 0.603406 0.227839 -0.390266 8 1 0 0.586315 0.033932 1.957918 9 1 0 1.864133 -0.885747 2.796852 10 1 0 2.212162 1.581295 2.893765 11 1 0 3.549189 0.806334 2.066802 12 1 0 1.179187 2.262573 0.784192 13 6 0 1.900630 2.101261 -1.705389 14 1 0 2.321188 3.104508 -1.580969 15 1 0 2.176027 1.746051 -2.701125 16 1 0 0.809376 2.183150 -1.651616 17 6 0 3.956657 0.991881 -0.852473 18 1 0 4.124527 0.432874 -1.776798 19 1 0 4.440528 1.965310 -0.967156 20 1 0 4.473430 0.470165 -0.043798 21 6 0 3.143463 -1.847002 0.703178 22 1 0 2.939223 -2.673515 1.381447 23 1 0 3.457592 -2.227949 -0.261444 24 1 0 3.992439 -1.305397 1.143714 25 6 0 1.595829 -0.967063 -1.846159 26 1 0 1.434947 -0.312014 -2.704046 27 1 0 2.547272 -1.477249 -2.019953 28 6 0 0.435469 -1.987577 -1.783640 29 1 0 -0.513512 -1.445384 -1.811781 30 1 0 0.470439 -2.621450 -2.675298 31 6 0 -0.108775 -2.546561 0.612388 32 1 0 0.067840 -3.224753 1.446650 33 6 0 0.539984 -2.838133 -0.552466 34 6 0 1.368884 -4.080512 -0.674806 35 1 0 2.283292 -3.922934 -1.252837 36 1 0 1.625525 -4.515565 0.292201 37 1 0 0.788422 -4.829470 -1.225640 38 6 0 -1.211481 -1.552920 0.810734 39 1 0 -1.227689 -1.233634 1.857864 40 1 0 -1.063095 -0.654532 0.206971 41 6 0 -2.612284 -2.107466 0.448770 42 1 0 -2.605656 -2.438999 -0.593712 43 1 0 -2.835481 -2.984998 1.064555 44 6 0 -3.649105 -1.024667 0.652665 45 6 0 -3.920048 -0.194224 -0.366124 46 1 0 -3.427166 -0.374783 -1.320563 47 6 0 -4.236574 -0.936289 2.029811 48 1 0 -4.845620 -1.822135 2.237950 49 1 0 -3.450257 -0.912560 2.791962 50 1 0 -4.863401 -0.057885 2.178461 51 6 0 -4.786094 1.011760 -0.338538 52 1 0 -5.430067 1.073876 -1.215259 53 1 0 -5.396669 1.093630 0.557417 54 17 0 -3.759432 2.514111 -0.393936 55 7 0 3.404131 5.193160 -0.245635 56 1 0 4.057529 5.466506 0.479488 57 1 0 3.776454 5.551627 -1.118177 58 1 0 2.546201 5.702545 -0.066914 59 1 0 2.836378 2.823806 0.776871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2526366 0.1631876 0.1186220 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.3534858680 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000021 0.000015 0.000021 Rot= 1.000000 -0.000028 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) = -1298.97476120 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12948581D+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 -0.000184941 0.000204102 -0.000288280 2 6 0.001779332 -0.000893320 0.000037510 3 6 0.000002653 -0.000449405 -0.000050063 4 6 0.000544856 0.000105294 -0.000128390 5 6 -0.000452725 -0.000323614 0.000160762 6 6 -0.000284158 -0.000192977 -0.000476353 7 1 -0.001485258 0.000912738 0.000028576 8 1 -0.000534982 0.000210265 -0.000041327 9 1 0.000092058 -0.000192611 0.000343325 10 1 -0.000000978 -0.000048766 0.000055385 11 1 0.000346604 -0.000140487 0.000112760 12 1 -0.000135664 0.000022035 0.000005662 13 6 -0.000297886 0.000647316 -0.000074470 14 1 -0.000287067 -0.000443261 -0.000107819 15 1 -0.000126291 -0.000099546 0.000167045 16 1 0.001019969 -0.000090102 0.000116018 17 6 0.000093472 -0.000366080 0.000389169 18 1 -0.000047857 0.000026337 -0.000029908 19 1 -0.000077236 -0.000000115 0.000035709 20 1 -0.000081946 0.000226717 -0.000233859 21 6 0.000320070 0.002988847 -0.000071553 22 1 -0.000365853 -0.001644410 0.001545762 23 1 0.000392260 -0.000760682 -0.001668074 24 1 -0.000530943 -0.000391142 0.000099143 25 6 -0.000411278 0.000361596 -0.000139256 26 1 0.000089519 -0.000098616 0.000077628 27 1 0.000132228 -0.000062950 -0.000014916 28 6 -0.000506030 -0.000107770 -0.000130019 29 1 0.000508164 -0.000095297 -0.000021617 30 1 0.000032606 0.000231767 0.000231798 31 6 0.000057757 0.000473519 -0.000714894 32 1 0.000143182 -0.000278163 0.000422866 33 6 -0.000107443 0.000268810 -0.000046536 34 6 -0.000020881 0.000290979 0.000335660 35 1 0.000222702 0.000238337 -0.000133176 36 1 0.000008346 -0.000234052 0.000218496 37 1 -0.000251078 -0.000294482 -0.000121934 38 6 -0.000041792 0.000021238 -0.000000703 39 1 0.000010684 -0.000062594 -0.000070480 40 1 -0.000011617 -0.000038616 -0.000002454 41 6 0.000107855 0.000129559 0.000182138 42 1 0.000027745 -0.000003429 -0.000052965 43 1 0.000027435 0.000013157 -0.000013276 44 6 0.000122034 -0.000056246 0.000002252 45 6 0.000022880 -0.000089892 -0.000038390 46 1 -0.000042806 0.000020629 0.000049284 47 6 0.000084636 0.000261318 -0.000095373 48 1 -0.000179239 -0.000298305 0.000021343 49 1 0.000090249 -0.000061842 0.000067292 50 1 -0.000002183 0.000109283 0.000024547 51 6 -0.000005283 -0.000120893 0.000035643 52 1 -0.000041450 -0.000020846 -0.000043447 53 1 -0.000022214 -0.000000901 0.000026606 54 17 -0.000421255 -0.000175814 -0.000005407 55 7 0.000106424 -0.000777588 -0.000138806 56 1 0.000680551 0.000235099 0.000378569 57 1 0.000223391 0.000049129 -0.000235142 58 1 -0.000707391 0.000412478 0.000008220 59 1 0.000376063 0.000454266 0.000009715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988847 RMS 0.000446754 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 = 0.17394 NET REACTION COORDINATE UP TO THIS POINT = 29.94376 # 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 2.467943 1.214727 -0.590330 2 6 0 1.615799 -0.150739 -0.561378 3 6 0 1.996911 -0.904891 0.653323 4 6 0 1.636706 -0.258358 1.933491 5 6 0 2.486685 1.054813 1.975672 6 6 0 2.221989 1.918837 0.754636 7 1 0 0.601918 0.236953 -0.393873 8 1 0 0.585187 0.036224 1.956085 9 1 0 1.861707 -0.886274 2.798277 10 1 0 2.208864 1.580548 2.893251 11 1 0 3.549014 0.803779 2.071200 12 1 0 1.180517 2.265388 0.782532 13 6 0 1.901875 2.101601 -1.705724 14 1 0 2.307264 3.108392 -1.574077 15 1 0 2.188364 1.751752 -2.699545 16 1 0 0.812654 2.169347 -1.658274 17 6 0 3.957512 0.992122 -0.851845 18 1 0 4.125994 0.432795 -1.775944 19 1 0 4.439467 1.965960 -0.967333 20 1 0 4.474849 0.473943 -0.042965 21 6 0 3.142622 -1.847423 0.703412 22 1 0 2.940889 -2.671786 1.397305 23 1 0 3.453253 -2.242422 -0.263004 24 1 0 3.990801 -1.305457 1.140593 25 6 0 1.595216 -0.965749 -1.846573 26 1 0 1.434992 -0.310827 -2.703924 27 1 0 2.547399 -1.475475 -2.021303 28 6 0 0.435043 -1.986572 -1.784178 29 1 0 -0.510231 -1.442630 -1.812840 30 1 0 0.471276 -2.618936 -2.675755 31 6 0 -0.108969 -2.544714 0.610495 32 1 0 0.070201 -3.222302 1.446615 33 6 0 0.539151 -2.836644 -0.554024 34 6 0 1.370253 -4.078401 -0.672298 35 1 0 2.283325 -3.917228 -1.253475 36 1 0 1.629894 -4.512417 0.295206 37 1 0 0.789534 -4.831517 -1.220026 38 6 0 -1.211543 -1.552294 0.810412 39 1 0 -1.227505 -1.234627 1.857819 40 1 0 -1.063205 -0.653878 0.207537 41 6 0 -2.611611 -2.107098 0.449173 42 1 0 -2.605133 -2.438849 -0.593324 43 1 0 -2.834498 -2.984538 1.065050 44 6 0 -3.648066 -1.024544 0.653199 45 6 0 -3.920270 -0.195058 -0.365961 46 1 0 -3.428394 -0.375637 -1.320731 47 6 0 -4.236532 -0.936189 2.030060 48 1 0 -4.876894 -1.804522 2.222834 49 1 0 -3.452241 -0.952235 2.794482 50 1 0 -4.832658 -0.038367 2.190334 51 6 0 -4.787493 1.009979 -0.337690 52 1 0 -5.432652 1.071178 -1.213819 53 1 0 -5.397507 1.091044 0.558848 54 17 0 -3.762146 2.513144 -0.393804 55 7 0 3.407273 5.191468 -0.244640 56 1 0 4.067139 5.473542 0.469571 57 1 0 3.779129 5.530615 -1.123318 58 1 0 2.553577 5.711873 -0.072900 59 1 0 2.840921 2.824008 0.776975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2527684 0.1631111 0.1186105 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.3864275166 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000133 0.000022 -0.000001 Rot= 1.000000 0.000030 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) = -1298.97475122 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 0.12549715D+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 -0.000016440 0.000202123 0.000224863 2 6 -0.001542369 0.000364807 0.000194165 3 6 -0.000432062 0.000393810 -0.000448620 4 6 -0.000659798 -0.000131342 0.000101686 5 6 0.000905628 -0.000167285 0.000194189 6 6 0.000340108 0.000464884 0.000225490 7 1 0.001455955 -0.000911999 0.000032479 8 1 0.000272567 -0.000274870 -0.000013968 9 1 -0.000029864 0.000191410 -0.000149501 10 1 0.000030697 0.000006413 -0.000008858 11 1 -0.000786030 0.000362062 -0.000208330 12 1 0.000264653 -0.000124918 0.000008492 13 6 0.000870074 -0.000623078 0.000085566 14 1 0.000458294 0.000295556 -0.000045374 15 1 -0.000096575 -0.000004146 -0.000322910 16 1 -0.001160991 0.000153602 0.000015968 17 6 0.000020186 0.000060644 -0.000337099 18 1 0.000022503 -0.000010651 0.000058495 19 1 0.000145058 0.000237049 -0.000089703 20 1 0.000207951 -0.000302517 0.000347764 21 6 -0.000500077 -0.003060955 0.000256572 22 1 0.000313246 0.001795179 -0.001910164 23 1 -0.000476734 0.000953950 0.001884346 24 1 0.000552705 0.000364833 -0.000104108 25 6 0.000535380 -0.000084506 0.000136124 26 1 -0.000090258 0.000172503 -0.000209845 27 1 -0.000159656 0.000013197 0.000048032 28 6 0.000889631 -0.000044649 -0.000254868 29 1 -0.000982815 0.000351147 0.000009476 30 1 -0.000073389 -0.000141266 -0.000233412 31 6 0.000229211 -0.000076025 0.000826212 32 1 -0.000062770 0.000247782 -0.000372000 33 6 0.000364800 -0.000304464 0.000526606 34 6 -0.000036959 -0.000119265 -0.000639354 35 1 -0.000330920 -0.000325296 0.000228481 36 1 -0.000096560 0.000307699 -0.000142086 37 1 0.000333161 0.000388295 0.000118695 38 6 -0.000029645 -0.000016732 0.000106068 39 1 0.000058434 0.000072277 0.000038115 40 1 -0.000031856 0.000262998 -0.000150600 41 6 -0.000080377 -0.000085728 -0.000085824 42 1 -0.000012983 0.000001814 -0.000010367 43 1 0.000006465 -0.000051701 0.000035207 44 6 -0.000008400 0.000058448 -0.000029258 45 6 -0.000026616 -0.000026762 0.000059083 46 1 0.000024044 0.000002017 -0.000023326 47 6 -0.000115192 -0.000174475 0.000035070 48 1 0.000138023 0.000206448 -0.000024849 49 1 0.000016549 0.000004099 0.000011444 50 1 -0.000013924 -0.000067392 0.000009764 51 6 -0.000106122 -0.000101598 0.000029992 52 1 0.000040385 0.000001699 0.000037307 53 1 0.000008667 -0.000006172 -0.000021560 54 17 -0.000448215 -0.000140040 -0.000038079 55 7 -0.001213876 -0.000970995 0.000067213 56 1 0.001019540 0.000452915 0.001510117 57 1 0.000511502 0.000396040 -0.001679813 58 1 -0.000003620 0.000053533 0.000106592 59 1 -0.000410324 -0.000490409 -0.000015796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003060955 RMS 0.000527549 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 = 0.17196 NET REACTION COORDINATE UP TO THIS POINT = 30.11572 # 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 2.467551 1.215206 -0.589371 2 6 0 1.614686 -0.150886 -0.561822 3 6 0 1.994936 -0.904387 0.652585 4 6 0 1.633626 -0.259129 1.933150 5 6 0 2.487078 1.053292 1.976450 6 6 0 2.222335 1.919042 0.756129 7 1 0 0.603994 0.230414 -0.391728 8 1 0 0.582686 0.034064 1.955014 9 1 0 1.858524 -0.886441 2.797664 10 1 0 2.211622 1.579395 2.894317 11 1 0 3.546641 0.804191 2.067533 12 1 0 1.181322 2.264249 0.783900 13 6 0 1.903274 2.100167 -1.706138 14 1 0 2.321142 3.104493 -1.582452 15 1 0 2.180748 1.743715 -2.700630 16 1 0 0.811704 2.180449 -1.655196 17 6 0 3.958094 0.991788 -0.851200 18 1 0 4.125479 0.431811 -1.774946 19 1 0 4.441436 1.966069 -0.967032 20 1 0 4.475559 0.471690 -0.041457 21 6 0 3.141612 -1.847474 0.703752 22 1 0 2.938235 -2.673228 1.381941 23 1 0 3.454604 -2.228850 -0.260894 24 1 0 3.990723 -1.303960 1.142081 25 6 0 1.596147 -0.965013 -1.847492 26 1 0 1.435035 -0.309140 -2.705264 27 1 0 2.546701 -1.476159 -2.021905 28 6 0 0.435370 -1.985607 -1.785167 29 1 0 -0.514244 -1.443227 -1.812758 30 1 0 0.470143 -2.618450 -2.676959 31 6 0 -0.105927 -2.541697 0.612398 32 1 0 0.073343 -3.218229 1.447728 33 6 0 0.541181 -2.835176 -0.552748 34 6 0 1.369699 -4.077591 -0.672995 35 1 0 2.282942 -3.920138 -1.252053 36 1 0 1.626950 -4.509778 0.295438 37 1 0 0.789357 -4.828644 -1.221130 38 6 0 -1.211098 -1.550482 0.809718 39 1 0 -1.226480 -1.229101 1.856172 40 1 0 -1.065712 -0.652408 0.203888 41 6 0 -2.611249 -2.107768 0.449325 42 1 0 -2.604789 -2.440206 -0.592986 43 1 0 -2.833075 -2.984898 1.066326 44 6 0 -3.647732 -1.024996 0.653228 45 6 0 -3.920315 -0.195611 -0.365778 46 1 0 -3.428570 -0.375926 -1.320743 47 6 0 -4.236048 -0.937102 2.030316 48 1 0 -4.905856 -1.786314 2.209560 49 1 0 -3.453260 -0.991436 2.795238 50 1 0 -4.802131 -0.021485 2.203250 51 6 0 -4.788435 1.008773 -0.337286 52 1 0 -5.433503 1.069165 -1.213493 53 1 0 -5.398934 1.089037 0.559055 54 17 0 -3.763980 2.512639 -0.393631 55 7 0 3.409400 5.190920 -0.245281 56 1 0 4.064523 5.474891 0.478732 57 1 0 3.798980 5.513620 -1.127122 58 1 0 2.557974 5.726393 -0.094740 59 1 0 2.838871 2.823787 0.778790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2528680 0.1630655 0.1186142 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.4838116939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000091 0.000021 -0.000180 Rot= 1.000000 0.000010 -0.000009 0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97475662 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 0.12038422D+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 0.000214262 -0.000246610 0.000167567 2 6 0.001367302 -0.000353024 0.000079922 3 6 0.000209852 -0.000501555 0.000252406 4 6 0.000385256 0.000315247 -0.000194852 5 6 -0.001502583 0.000509704 -0.000588101 6 6 -0.000318872 -0.000647571 -0.000030696 7 1 -0.001219435 0.000698251 -0.000033042 8 1 -0.000156525 0.000245426 0.000091408 9 1 0.000035779 -0.000178080 0.000065523 10 1 -0.000080635 -0.000042807 0.000115951 11 1 0.001252663 -0.000564475 0.000238431 12 1 -0.000259586 0.000083238 0.000045651 13 6 -0.000635236 0.000858920 -0.000227912 14 1 -0.000223337 -0.000456705 -0.000052585 15 1 -0.000052685 -0.000047126 0.000007582 16 1 0.001038215 -0.000066474 0.000164382 17 6 0.000202691 0.000004764 0.000451343 18 1 0.000085719 0.000002505 -0.000041642 19 1 -0.000184557 -0.000417282 0.000046062 20 1 -0.000260371 0.000300164 -0.000413037 21 6 0.000336383 0.003463479 -0.000454529 22 1 -0.000379068 -0.001972320 0.001925054 23 1 0.000526795 -0.000826049 -0.001754224 24 1 -0.000660732 -0.000515576 0.000090993 25 6 -0.000735701 0.000352875 -0.000286274 26 1 0.000142924 -0.000305328 0.000321054 27 1 0.000314151 -0.000062166 -0.000037420 28 6 -0.000752943 0.000217110 0.000326959 29 1 0.000885743 -0.000286713 0.000005526 30 1 0.000049730 -0.000071996 0.000088870 31 6 -0.000165598 0.000490102 -0.000408859 32 1 0.000051910 -0.000177742 0.000339081 33 6 -0.000213981 0.000351759 -0.000617860 34 6 -0.000057080 0.000219032 0.000548389 35 1 0.000498952 0.000124127 -0.000264823 36 1 0.000041637 -0.000196208 0.000011356 37 1 -0.000291264 -0.000214255 -0.000145058 38 6 0.000099629 0.000329749 -0.000207198 39 1 -0.000119577 -0.000039597 -0.000033851 40 1 0.000057531 -0.000292750 0.000192044 41 6 0.000185015 -0.000041589 0.000094775 42 1 0.000012325 -0.000007034 0.000032319 43 1 -0.000011086 0.000044827 -0.000034852 44 6 0.000096714 -0.000089740 0.000047714 45 6 0.000022959 -0.000015463 -0.000031567 46 1 0.000004136 0.000009256 0.000016660 47 6 -0.000114669 0.000043971 0.000364585 48 1 0.000289106 0.000300104 -0.000026660 49 1 -0.000346089 0.000099441 -0.000216001 50 1 0.000172480 -0.000427779 -0.000082045 51 6 -0.000063125 -0.000116360 0.000056173 52 1 0.000014786 0.000027633 0.000022040 53 1 0.000049532 0.000002304 -0.000001958 54 17 -0.000504789 -0.000163938 -0.000027245 55 7 0.000382648 0.001747584 -0.000140022 56 1 -0.001454297 -0.000273752 -0.001479711 57 1 -0.000474190 -0.000517698 0.001615583 58 1 0.001903342 -0.001036579 -0.000006412 59 1 0.000307844 0.000330769 0.000013030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463479 RMS 0.000583046 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 = 0.17084 NET REACTION COORDINATE UP TO THIS POINT = 30.28656 # 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 2.468374 1.214253 -0.588781 2 6 0 1.614495 -0.150058 -0.561439 3 6 0 1.993682 -0.904792 0.652661 4 6 0 1.634157 -0.257731 1.932908 5 6 0 2.484818 1.054876 1.975663 6 6 0 2.220640 1.918058 0.755986 7 1 0 0.601623 0.234689 -0.394085 8 1 0 0.583553 0.036618 1.957118 9 1 0 1.859904 -0.885666 2.796550 10 1 0 2.208205 1.579359 2.894217 11 1 0 3.547665 0.801127 2.071327 12 1 0 1.178963 2.262829 0.783702 13 6 0 1.904829 2.101821 -1.705829 14 1 0 2.342292 3.098737 -1.597647 15 1 0 2.158530 1.731232 -2.700768 16 1 0 0.818260 2.202332 -1.635946 17 6 0 3.958854 0.990661 -0.849086 18 1 0 4.128573 0.431007 -1.772732 19 1 0 4.441068 1.964290 -0.964892 20 1 0 4.475897 0.472031 -0.040006 21 6 0 3.140662 -1.845618 0.702408 22 1 0 2.937997 -2.672702 1.389180 23 1 0 3.455883 -2.233320 -0.263299 24 1 0 3.986426 -1.304883 1.143876 25 6 0 1.595745 -0.965279 -1.846651 26 1 0 1.437158 -0.311359 -2.704766 27 1 0 2.547621 -1.476243 -2.019320 28 6 0 0.435007 -1.985286 -1.785037 29 1 0 -0.510882 -1.441174 -1.814117 30 1 0 0.470898 -2.619289 -2.676148 31 6 0 -0.104968 -2.538745 0.612813 32 1 0 0.075948 -3.213912 1.450293 33 6 0 0.540341 -2.833745 -0.553510 34 6 0 1.368688 -4.076516 -0.675030 35 1 0 2.281554 -3.921154 -1.257537 36 1 0 1.627561 -4.510443 0.291779 37 1 0 0.784531 -4.825957 -1.222658 38 6 0 -1.210384 -1.548233 0.809295 39 1 0 -1.227277 -1.225581 1.855424 40 1 0 -1.065087 -0.651219 0.202976 41 6 0 -2.609619 -2.108073 0.449354 42 1 0 -2.603280 -2.441093 -0.592746 43 1 0 -2.830205 -2.985186 1.066836 44 6 0 -3.646872 -1.026235 0.653307 45 6 0 -3.920077 -0.197093 -0.365726 46 1 0 -3.428143 -0.376680 -1.320763 47 6 0 -4.235879 -0.938035 2.030276 48 1 0 -4.920018 -1.775838 2.202885 49 1 0 -3.456377 -1.010547 2.795965 50 1 0 -4.786298 -0.014863 2.208400 51 6 0 -4.789774 1.006171 -0.336288 52 1 0 -5.436269 1.066087 -1.211425 53 1 0 -5.398994 1.085312 0.560954 54 17 0 -3.767290 2.511357 -0.393791 55 7 0 3.417719 5.190477 -0.244267 56 1 0 4.073757 5.495660 0.464668 57 1 0 3.800092 5.487414 -1.135759 58 1 0 2.568424 5.724394 -0.099438 59 1 0 2.837000 2.823900 0.779583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2530274 0.1629815 0.1185992 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.7009518351 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000141 -0.000036 -0.000057 Rot= 1.000000 0.000034 -0.000012 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) = -1298.97478479 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 0.11639644D+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 -0.000138417 0.000372332 -0.000280211 2 6 -0.000502280 0.000112405 -0.000403832 3 6 -0.000352575 0.000253791 -0.000177007 4 6 -0.000210106 -0.000176014 -0.000047366 5 6 0.001796527 -0.001118966 0.000791478 6 6 0.000260100 0.000654939 -0.000323344 7 1 0.000377798 -0.000115237 -0.000019807 8 1 -0.000267800 -0.000082387 -0.000079046 9 1 0.000032478 -0.000105774 0.000282752 10 1 -0.000003648 0.000121055 -0.000025317 11 1 -0.001419333 0.000676677 -0.000292992 12 1 0.000036290 -0.000051899 -0.000081688 13 6 0.000537407 -0.000159506 0.000564151 14 1 -0.000079697 -0.000169617 0.000155197 15 1 0.000173620 -0.000028554 -0.000341822 16 1 -0.000451447 -0.000014107 -0.000032913 17 6 -0.000221674 -0.000078847 -0.000265215 18 1 -0.000081200 -0.000014207 -0.000012709 19 1 0.000180504 0.000205159 0.000035613 20 1 0.000068290 -0.000163153 0.000282726 21 6 -0.000548323 -0.001905975 0.000294508 22 1 0.000139871 0.000747067 -0.000935244 23 1 -0.000294577 0.000320775 0.000649326 24 1 0.000808160 0.000580316 0.000278350 25 6 0.000442944 -0.000183123 0.000150159 26 1 -0.000109941 0.000178855 -0.000272968 27 1 -0.000157548 0.000047604 0.000019678 28 6 0.000398850 -0.000139282 -0.000206179 29 1 -0.000594956 0.000194585 -0.000000696 30 1 -0.000030060 0.000118337 0.000077305 31 6 0.000374444 -0.000044403 -0.000018952 32 1 -0.000050037 0.000169149 -0.000309346 33 6 0.000101162 0.000024420 0.000296205 34 6 -0.000038673 0.000103902 -0.000240329 35 1 -0.000209247 0.000157663 0.000168804 36 1 0.000053055 -0.000179076 0.000256172 37 1 0.000018917 -0.000063639 0.000065753 38 6 -0.000101977 0.000028219 0.000055118 39 1 -0.000014222 -0.000086916 -0.000086907 40 1 -0.000003615 0.000020904 -0.000041971 41 6 0.000114378 0.000032336 0.000089405 42 1 0.000035434 0.000007654 0.000013544 43 1 0.000009916 0.000057709 -0.000013739 44 6 0.000056772 -0.000032460 0.000029845 45 6 -0.000014949 0.000010767 -0.000020011 46 1 -0.000027247 0.000015248 0.000032237 47 6 0.000189813 0.000099919 -0.000037745 48 1 -0.000070852 -0.000268634 0.000040286 49 1 0.000033219 0.000070954 0.000031462 50 1 -0.000141523 0.000078175 -0.000036827 51 6 0.000017420 -0.000107775 0.000057900 52 1 0.000013146 -0.000003888 -0.000011460 53 1 0.000013588 0.000020385 0.000021125 54 17 -0.000507568 -0.000155107 -0.000028421 55 7 0.000172487 -0.000997296 -0.000825449 56 1 0.000986683 0.000284224 0.000893747 57 1 -0.000087771 0.000235603 0.000061969 58 1 -0.000695420 0.000396583 -0.000150345 59 1 -0.000016592 0.000048130 -0.000074958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905975 RMS 0.000372827 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 = 0.16682 NET REACTION COORDINATE UP TO THIS POINT = 30.45338 # 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 2.469704 1.215070 -0.588759 2 6 0 1.614114 -0.148555 -0.563273 3 6 0 1.989519 -0.905710 0.651970 4 6 0 1.629603 -0.258461 1.932381 5 6 0 2.486092 1.051576 1.976730 6 6 0 2.224525 1.918968 0.756676 7 1 0 0.602086 0.237014 -0.396972 8 1 0 0.579181 0.039070 1.954368 9 1 0 1.851950 -0.887643 2.796729 10 1 0 2.210852 1.578063 2.894669 11 1 0 3.545851 0.798924 2.069565 12 1 0 1.183534 2.266153 0.783777 13 6 0 1.906958 2.102929 -1.703988 14 1 0 2.343120 3.099713 -1.592972 15 1 0 2.162833 1.735162 -2.699969 16 1 0 0.819713 2.202813 -1.636138 17 6 0 3.959611 0.989391 -0.849586 18 1 0 4.128062 0.431220 -1.774285 19 1 0 4.444092 1.962371 -0.962453 20 1 0 4.474872 0.467396 -0.040863 21 6 0 3.136963 -1.847594 0.704445 22 1 0 2.934652 -2.673087 1.389068 23 1 0 3.450838 -2.234667 -0.260417 24 1 0 3.984647 -1.303344 1.142791 25 6 0 1.595963 -0.963416 -1.848604 26 1 0 1.436443 -0.309352 -2.707063 27 1 0 2.547378 -1.474463 -2.021509 28 6 0 0.435113 -1.983666 -1.786489 29 1 0 -0.512499 -1.440451 -1.814963 30 1 0 0.470632 -2.617780 -2.677299 31 6 0 -0.102157 -2.534430 0.612293 32 1 0 0.079991 -3.208779 1.449548 33 6 0 0.541749 -2.831160 -0.554056 34 6 0 1.370639 -4.073788 -0.672271 35 1 0 2.281693 -3.916559 -1.256275 36 1 0 1.632066 -4.505290 0.295644 37 1 0 0.786833 -4.826507 -1.216358 38 6 0 -1.209423 -1.545727 0.808774 39 1 0 -1.226454 -1.223918 1.854944 40 1 0 -1.065466 -0.648388 0.202569 41 6 0 -2.607683 -2.107358 0.449578 42 1 0 -2.601259 -2.440382 -0.592470 43 1 0 -2.826936 -2.984496 1.067204 44 6 0 -3.646564 -1.027201 0.653796 45 6 0 -3.920978 -0.198387 -0.365067 46 1 0 -3.428740 -0.377032 -1.320202 47 6 0 -4.235542 -0.939900 2.030800 48 1 0 -4.899968 -1.790804 2.211780 49 1 0 -3.454511 -0.987780 2.795614 50 1 0 -4.806105 -0.028635 2.201822 51 6 0 -4.792699 1.003464 -0.335468 52 1 0 -5.439701 1.061969 -1.210428 53 1 0 -5.401569 1.082040 0.562026 54 17 0 -3.773068 2.510362 -0.393921 55 7 0 3.427132 5.187497 -0.246721 56 1 0 4.077182 5.491142 0.470215 57 1 0 3.818585 5.488635 -1.133028 58 1 0 2.575851 5.723005 -0.110092 59 1 0 2.843347 2.823253 0.780920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2532282 0.1628248 0.1185640 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.7842372646 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000219 0.000053 0.000040 Rot= 1.000000 0.000011 0.000002 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) = -1298.97483607 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 0.11725739D+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 -0.000039443 -0.000190522 0.000049396 2 6 0.000156086 -0.000016625 0.000238100 3 6 -0.000148473 -0.000002509 -0.000166921 4 6 -0.000039948 0.000283782 0.000013650 5 6 -0.000805565 0.000357188 -0.000318818 6 6 -0.000109195 -0.000264637 0.000167814 7 1 -0.000019929 0.000027396 0.000015226 8 1 0.000242961 -0.000029122 0.000023776 9 1 -0.000039357 0.000079703 -0.000056891 10 1 -0.000007471 -0.000090058 0.000023231 11 1 0.000562588 -0.000268526 0.000112153 12 1 0.000107341 -0.000037833 0.000053953 13 6 0.000129348 0.000152827 -0.000194025 14 1 0.000021335 0.000116361 0.000084695 15 1 0.000075717 0.000026166 -0.000052471 16 1 -0.000149035 -0.000075503 -0.000014910 17 6 -0.000042962 -0.000220820 0.000055265 18 1 -0.000007558 -0.000003779 -0.000040950 19 1 0.000141057 0.000126991 -0.000011763 20 1 -0.000005574 -0.000003979 -0.000000620 21 6 0.000118422 0.000684331 -0.000081199 22 1 -0.000055049 -0.000288816 0.000286192 23 1 0.000076830 -0.000070295 -0.000197706 24 1 -0.000230393 -0.000225835 -0.000027346 25 6 -0.000037287 0.000060861 -0.000008251 26 1 -0.000005737 0.000008729 -0.000018626 27 1 0.000038029 -0.000019539 0.000000219 28 6 -0.000034033 -0.000039278 -0.000021021 29 1 0.000073477 -0.000035413 0.000016597 30 1 0.000006614 0.000000484 0.000010695 31 6 -0.000041338 0.000269552 0.000158489 32 1 -0.000016966 0.000033064 -0.000002535 33 6 0.000099619 -0.000033655 0.000047368 34 6 -0.000137200 -0.000035432 -0.000164416 35 1 0.000056451 -0.000130256 -0.000017763 36 1 -0.000068725 0.000117036 -0.000079110 37 1 0.000129241 0.000164312 0.000045208 38 6 0.000098203 0.000042559 0.000045070 39 1 -0.000005740 0.000009303 -0.000000389 40 1 0.000000193 0.000021896 -0.000010105 41 6 0.000093158 0.000019035 0.000041224 42 1 -0.000003729 -0.000017013 -0.000020221 43 1 0.000009811 -0.000044786 0.000024959 44 6 -0.000025665 -0.000017329 0.000096590 45 6 -0.000074308 0.000079871 -0.000085935 46 1 -0.000050143 0.000026952 0.000067920 47 6 0.000258627 -0.000013775 -0.000526285 48 1 -0.000346395 -0.000595661 0.000071575 49 1 0.000525054 0.000004313 0.000437580 50 1 -0.000364099 0.000514111 -0.000004814 51 6 -0.000015998 -0.000094145 -0.000059469 52 1 0.000035062 -0.000006357 0.000033311 53 1 0.000005036 0.000001428 0.000012992 54 17 -0.000472396 -0.000147814 -0.000026387 55 7 -0.000044312 0.000025174 -0.000207606 56 1 0.000145812 0.000021309 0.000199042 57 1 -0.000021436 0.000078207 0.000061227 58 1 0.000289446 -0.000204300 -0.000067334 59 1 -0.000030062 -0.000129329 -0.000009629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805565 RMS 0.000173539 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 = 0.17252 NET REACTION COORDINATE UP TO THIS POINT = 30.62590 # 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 2.469612 1.213120 -0.588876 2 6 0 1.613859 -0.148615 -0.562681 3 6 0 1.988974 -0.905494 0.651511 4 6 0 1.629622 -0.256577 1.931461 5 6 0 2.484017 1.052676 1.975787 6 6 0 2.223700 1.916684 0.756502 7 1 0 0.602053 0.236623 -0.396129 8 1 0 0.580542 0.040436 1.953696 9 1 0 1.850750 -0.885020 2.796140 10 1 0 2.208646 1.576659 2.894772 11 1 0 3.547515 0.793472 2.073902 12 1 0 1.183813 2.265394 0.784667 13 6 0 1.909089 2.104656 -1.705721 14 1 0 2.326537 3.108171 -1.575552 15 1 0 2.190002 1.752511 -2.700789 16 1 0 0.818669 2.182963 -1.656992 17 6 0 3.960143 0.987502 -0.848731 18 1 0 4.127111 0.432445 -1.775803 19 1 0 4.446795 1.960531 -0.958559 20 1 0 4.475004 0.462177 -0.041936 21 6 0 3.136159 -1.846145 0.703523 22 1 0 2.933970 -2.670593 1.393527 23 1 0 3.450231 -2.237202 -0.260699 24 1 0 3.982353 -1.305251 1.142093 25 6 0 1.595513 -0.962723 -1.848591 26 1 0 1.435165 -0.307168 -2.706023 27 1 0 2.547508 -1.473047 -2.022844 28 6 0 0.435136 -1.983633 -1.786499 29 1 0 -0.512091 -1.440610 -1.814903 30 1 0 0.470767 -2.617980 -2.677221 31 6 0 -0.100497 -2.531508 0.613869 32 1 0 0.081575 -3.205236 1.451452 33 6 0 0.541989 -2.830226 -0.553866 34 6 0 1.368980 -4.073576 -0.673723 35 1 0 2.280208 -3.921349 -1.258819 36 1 0 1.629570 -4.503116 0.294398 37 1 0 0.784135 -4.824324 -1.216857 38 6 0 -1.208288 -1.543481 0.809582 39 1 0 -1.225809 -1.221200 1.855724 40 1 0 -1.065387 -0.645830 0.203268 41 6 0 -2.606247 -2.106855 0.450241 42 1 0 -2.599615 -2.440250 -0.591794 43 1 0 -2.824041 -2.984420 1.068247 44 6 0 -3.646562 -1.027635 0.654218 45 6 0 -3.921901 -0.198944 -0.364670 46 1 0 -3.429954 -0.377267 -1.319785 47 6 0 -4.235252 -0.941585 2.031145 48 1 0 -4.875006 -1.812203 2.222206 49 1 0 -3.449971 -0.957623 2.796693 50 1 0 -4.834022 -0.043973 2.192430 51 6 0 -4.794032 1.002402 -0.335371 52 1 0 -5.441183 1.060300 -1.210135 53 1 0 -5.402875 1.080976 0.562138 54 17 0 -3.775270 2.509688 -0.394203 55 7 0 3.432636 5.186643 -0.248187 56 1 0 4.072983 5.471571 0.486892 57 1 0 3.834442 5.514815 -1.120694 58 1 0 2.576808 5.711430 -0.107504 59 1 0 2.843531 2.819446 0.779657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2533418 0.1627577 0.1185573 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.9047201279 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000103 -0.000059 0.000201 Rot= 1.000000 -0.000045 0.000023 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) = -1298.97481633 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 0.12329279D+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 -0.000009384 0.000719315 -0.000395367 2 6 0.000042874 -0.000114651 -0.000674717 3 6 -0.000277164 -0.000005906 0.000117940 4 6 0.000057159 -0.000481524 0.000019529 5 6 0.003153717 -0.001847296 0.001184745 6 6 0.000355276 0.000560939 -0.000505019 7 1 -0.000163714 0.000148575 -0.000033994 8 1 -0.000762315 0.000125816 -0.000077453 9 1 0.000107665 -0.000103188 0.000146348 10 1 -0.000052041 0.000300053 0.000026743 11 1 -0.002635809 0.001169565 -0.000561921 12 1 -0.000276454 0.000033362 -0.000155345 13 6 0.000408812 -0.000159802 0.000559080 14 1 -0.000141874 -0.000424070 -0.000081692 15 1 -0.000054504 -0.000110540 0.000031965 16 1 0.000140253 0.000117443 0.000099982 17 6 -0.000029104 0.000064547 -0.000145433 18 1 0.000104889 0.000017855 0.000119318 19 1 -0.000228417 -0.000190015 -0.000002987 20 1 -0.000057445 -0.000016844 0.000009653 21 6 -0.000870003 -0.002121591 0.000456884 22 1 0.000125781 0.000681655 -0.000971769 23 1 -0.000191378 0.000216960 0.000367718 24 1 0.001115616 0.000886013 0.000415060 25 6 0.000140783 0.000106613 -0.000127170 26 1 0.000008006 -0.000052829 0.000012559 27 1 -0.000184834 0.000095567 0.000068188 28 6 0.000042548 0.000070426 -0.000095161 29 1 -0.000194677 0.000107537 -0.000028679 30 1 0.000013529 0.000032929 0.000069871 31 6 0.000384959 0.000050057 -0.000699878 32 1 0.000065298 -0.000036795 0.000044888 33 6 -0.000126362 0.000242987 0.000292614 34 6 0.000194118 0.000427055 0.000227785 35 1 0.000029097 0.000278752 0.000045370 36 1 0.000124023 -0.000352555 0.000278278 37 1 -0.000430997 -0.000450231 -0.000189605 38 6 -0.000078667 0.000197662 0.000032714 39 1 -0.000019129 -0.000054048 -0.000087977 40 1 0.000019135 -0.000104723 0.000013127 41 6 0.000182505 0.000066810 0.000154185 42 1 0.000028266 0.000029109 0.000036359 43 1 -0.000007371 0.000128496 -0.000072050 44 6 0.000001519 -0.000090641 0.000037325 45 6 -0.000041663 -0.000073510 0.000065666 46 1 0.000047811 -0.000016353 -0.000037550 47 6 -0.000388514 -0.000097590 0.000798853 48 1 0.000579119 0.000805362 -0.000054506 49 1 -0.000731328 0.000039098 -0.000637506 50 1 0.000560318 -0.000857263 -0.000076144 51 6 -0.000114945 -0.000053460 0.000019114 52 1 0.000010913 0.000007667 -0.000037835 53 1 0.000012304 0.000023450 0.000000724 54 17 -0.000447700 -0.000138120 -0.000025894 55 7 0.001732470 -0.000296308 0.000187371 56 1 -0.000735381 -0.000173128 -0.000744100 57 1 -0.000253966 -0.000113089 0.000456544 58 1 -0.000436854 0.000498228 0.000102961 59 1 0.000153231 0.000286167 0.000020293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153717 RMS 0.000520454 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 = 0.18534 NET REACTION COORDINATE UP TO THIS POINT = 30.81124 # 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 2.470982 1.215075 -0.590115 2 6 0 1.614751 -0.147893 -0.564613 3 6 0 1.986297 -0.906671 0.651798 4 6 0 1.626235 -0.257345 1.931846 5 6 0 2.485488 1.049556 1.976576 6 6 0 2.226085 1.918142 0.755948 7 1 0 0.602545 0.240443 -0.400075 8 1 0 0.576271 0.043778 1.951953 9 1 0 1.845458 -0.885974 2.796622 10 1 0 2.211479 1.577766 2.894141 11 1 0 3.542470 0.798028 2.066463 12 1 0 1.185925 2.268073 0.781728 13 6 0 1.909694 2.102697 -1.704980 14 1 0 2.324631 3.105894 -1.575011 15 1 0 2.191544 1.750774 -2.700096 16 1 0 0.819523 2.179772 -1.655873 17 6 0 3.960248 0.987854 -0.851110 18 1 0 4.129860 0.427571 -1.774257 19 1 0 4.445576 1.959230 -0.966509 20 1 0 4.473910 0.467089 -0.041666 21 6 0 3.134319 -1.848460 0.706901 22 1 0 2.933248 -2.671502 1.393031 23 1 0 3.446259 -2.238447 -0.257145 24 1 0 3.983888 -1.301269 1.140896 25 6 0 1.596103 -0.961921 -1.850147 26 1 0 1.436779 -0.307902 -2.708189 27 1 0 2.547425 -1.472595 -2.022983 28 6 0 0.435186 -1.982363 -1.787384 29 1 0 -0.511103 -1.438681 -1.816548 30 1 0 0.471164 -2.617839 -2.677312 31 6 0 -0.099161 -2.528495 0.613181 32 1 0 0.084666 -3.201147 1.452310 33 6 0 0.542719 -2.828037 -0.553675 34 6 0 1.368684 -4.072165 -0.673705 35 1 0 2.277951 -3.920424 -1.262528 36 1 0 1.633369 -4.501609 0.294091 37 1 0 0.779303 -4.824324 -1.213350 38 6 0 -1.207049 -1.540842 0.809671 39 1 0 -1.223627 -1.218470 1.855554 40 1 0 -1.064582 -0.643891 0.202418 41 6 0 -2.604378 -2.105443 0.451722 42 1 0 -2.597768 -2.439236 -0.590150 43 1 0 -2.821161 -2.982881 1.069821 44 6 0 -3.646956 -1.028179 0.655261 45 6 0 -3.923081 -0.200188 -0.364058 46 1 0 -3.429978 -0.378471 -1.318755 47 6 0 -4.234479 -0.942116 2.032424 48 1 0 -4.845822 -1.828545 2.238020 49 1 0 -3.446896 -0.922839 2.794734 50 1 0 -4.859106 -0.061751 2.183301 51 6 0 -4.796355 1.000593 -0.336356 52 1 0 -5.442224 1.057557 -1.212237 53 1 0 -5.406090 1.079808 0.560477 54 17 0 -3.778829 2.508560 -0.394941 55 7 0 3.438908 5.184628 -0.246590 56 1 0 4.078622 5.462874 0.488014 57 1 0 3.835686 5.527762 -1.115071 58 1 0 2.583659 5.710003 -0.095353 59 1 0 2.848555 2.820047 0.780892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2534559 0.1626464 0.1185425 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.9413237855 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000125 0.000121 0.000018 Rot= 1.000000 0.000006 -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) = -1298.97483429 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 0.12532114D+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 0.000021849 -0.000988160 0.000305065 2 6 -0.000386470 0.000293230 0.000515334 3 6 -0.000217544 0.000040410 -0.000239334 4 6 -0.000409053 0.000484466 -0.000411619 5 6 -0.002679072 0.001543584 -0.000952400 6 6 -0.000025439 -0.000182857 0.000241993 7 1 0.000441470 -0.000310339 0.000054851 8 1 0.000576611 -0.000187083 0.000050501 9 1 0.000000124 -0.000227930 0.000232788 10 1 0.000043325 -0.000201105 -0.000053546 11 1 0.002499035 -0.000997449 0.000529115 12 1 0.000154868 -0.000002236 0.000091244 13 6 -0.000069216 0.000221273 -0.000544362 14 1 0.000210875 0.000436423 -0.000159899 15 1 -0.000168036 -0.000005692 0.000118648 16 1 -0.000096946 0.000114644 -0.000007037 17 6 -0.000135497 -0.000407061 -0.000024178 18 1 -0.000223595 -0.000052531 -0.000093599 19 1 0.000335731 0.000665648 0.000011597 20 1 0.000365923 -0.000193855 0.000422749 21 6 0.000616622 0.001659580 -0.000408301 22 1 -0.000131167 -0.000732195 0.000851532 23 1 0.000183522 -0.000140767 -0.000395959 24 1 -0.000865225 -0.000670892 -0.000244829 25 6 0.000050831 -0.000156888 0.000294653 26 1 -0.000075223 0.000247465 -0.000218259 27 1 0.000190722 -0.000162215 -0.000049023 28 6 0.000485683 -0.000186005 -0.000003548 29 1 -0.000491362 0.000157735 0.000017439 30 1 -0.000036060 0.000066724 0.000069548 31 6 0.000296798 -0.000022954 0.000783810 32 1 -0.000090287 0.000223948 -0.000386042 33 6 0.000120059 0.000126305 -0.000642998 34 6 -0.000095594 -0.000281024 -0.000045815 35 1 -0.000197829 0.000079099 0.000073436 36 1 -0.000062058 -0.000059423 -0.000033917 37 1 0.000276674 0.000279779 0.000217594 38 6 -0.000019725 0.000147036 -0.000096096 39 1 -0.000017172 -0.000002547 0.000007380 40 1 -0.000016609 -0.000000131 0.000017132 41 6 0.000019130 0.000098221 -0.000001797 42 1 0.000007107 0.000008986 0.000000185 43 1 0.000016874 -0.000008211 0.000023037 44 6 0.000040972 -0.000073777 -0.000076504 45 6 -0.000051763 -0.000078216 0.000034658 46 1 -0.000018480 0.000018131 0.000029110 47 6 0.000015986 -0.000084031 0.000437448 48 1 0.000217007 0.000419153 -0.000067185 49 1 -0.000422960 -0.000033772 -0.000284933 50 1 0.000201664 -0.000312114 0.000041056 51 6 -0.000091235 -0.000110916 -0.000060900 52 1 0.000011127 -0.000012727 0.000040905 53 1 -0.000010544 -0.000033488 -0.000015108 54 17 -0.000390193 -0.000114644 -0.000022785 55 7 -0.001008073 0.000161314 -0.000764530 56 1 0.001042150 0.000247650 0.000963470 57 1 0.000104810 -0.000199096 -0.000078865 58 1 0.000157828 -0.000297066 -0.000110458 59 1 -0.000202951 -0.000211404 0.000017548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679072 RMS 0.000455096 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 = 0.16537 NET REACTION COORDINATE UP TO THIS POINT = 30.97661 # 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 2.470067 1.212428 -0.589884 2 6 0 1.613561 -0.147321 -0.564348 3 6 0 1.984835 -0.906548 0.650786 4 6 0 1.625163 -0.256180 1.930310 5 6 0 2.484712 1.051003 1.974597 6 6 0 2.226465 1.917013 0.755680 7 1 0 0.602571 0.237434 -0.399113 8 1 0 0.577260 0.043252 1.951688 9 1 0 1.842859 -0.886164 2.795938 10 1 0 2.212379 1.576166 2.893767 11 1 0 3.548680 0.787523 2.072207 12 1 0 1.187197 2.268250 0.784037 13 6 0 1.910826 2.105358 -1.706499 14 1 0 2.344737 3.103144 -1.587681 15 1 0 2.174672 1.741802 -2.701558 16 1 0 0.822119 2.199925 -1.645471 17 6 0 3.960844 0.984811 -0.849161 18 1 0 4.128203 0.425960 -1.773829 19 1 0 4.451586 1.957037 -0.961398 20 1 0 4.472760 0.459977 -0.039009 21 6 0 3.133138 -1.846968 0.705684 22 1 0 2.932358 -2.670555 1.397303 23 1 0 3.447558 -2.239468 -0.257711 24 1 0 3.978545 -1.303843 1.143422 25 6 0 1.596574 -0.961768 -1.850033 26 1 0 1.436218 -0.306563 -2.708665 27 1 0 2.548003 -1.473260 -2.023539 28 6 0 0.435572 -1.981861 -1.787973 29 1 0 -0.514660 -1.439866 -1.816098 30 1 0 0.471123 -2.616129 -2.678172 31 6 0 -0.096998 -2.525830 0.613345 32 1 0 0.085303 -3.198745 1.449515 33 6 0 0.542712 -2.827453 -0.555231 34 6 0 1.368405 -4.071843 -0.671981 35 1 0 2.276371 -3.917408 -1.260791 36 1 0 1.633460 -4.500188 0.295803 37 1 0 0.781854 -4.824731 -1.210179 38 6 0 -1.206408 -1.539037 0.809026 39 1 0 -1.222747 -1.216173 1.854707 40 1 0 -1.064983 -0.641974 0.201367 41 6 0 -2.603422 -2.104818 0.452037 42 1 0 -2.596924 -2.438756 -0.589703 43 1 0 -2.818372 -2.982245 1.070984 44 6 0 -3.647287 -1.028924 0.655549 45 6 0 -3.923989 -0.201162 -0.363820 46 1 0 -3.430711 -0.379477 -1.318243 47 6 0 -4.233065 -0.942376 2.033356 48 1 0 -4.812688 -1.845906 2.255485 49 1 0 -3.443990 -0.883804 2.792417 50 1 0 -4.887211 -0.081810 2.173583 51 6 0 -4.797700 0.999264 -0.337394 52 1 0 -5.441822 1.055411 -1.214636 53 1 0 -5.409601 1.078342 0.558081 54 17 0 -3.780603 2.507823 -0.394613 55 7 0 3.441762 5.184533 -0.245477 56 1 0 4.087254 5.448264 0.493798 57 1 0 3.842410 5.530693 -1.110767 58 1 0 2.589698 5.713501 -0.091338 59 1 0 2.847626 2.818446 0.779493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2535692 0.1626111 0.1185442 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.0810497042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000206 -0.000097 0.000174 Rot= 1.000000 -0.000003 0.000007 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) = -1298.97480857 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 0.12573800D+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 0.000353119 0.001272467 -0.000545392 2 6 0.000783949 -0.000557208 -0.000556424 3 6 -0.000166595 -0.000192681 0.000202215 4 6 0.000760220 -0.000539064 0.000406973 5 6 0.003615867 -0.002214218 0.001248687 6 6 0.000027558 0.000062919 -0.000444017 7 1 -0.000840596 0.000459466 -0.000007440 8 1 -0.000992221 0.000356202 -0.000124861 9 1 0.000107684 0.000326942 -0.000315157 10 1 -0.000110420 0.000228454 0.000090637 11 1 -0.003517523 0.001408241 -0.000657626 12 1 -0.000164148 -0.000065090 -0.000094659 13 6 0.000331255 -0.000285685 0.000972513 14 1 -0.000244390 -0.000316125 -0.000022609 15 1 0.000109725 -0.000048757 -0.000285438 16 1 0.000244767 0.000067378 0.000022288 17 6 0.000449894 0.000291248 0.000302590 18 1 0.000077660 0.000048577 0.000057801 19 1 -0.000803238 -0.000947820 0.000143470 20 1 -0.000150533 0.000277876 -0.000490162 21 6 -0.001020061 -0.001868004 0.000528501 22 1 0.000030157 0.000787498 -0.001036352 23 1 -0.000088312 0.000193141 0.000306226 24 1 0.001039582 0.000790246 0.000281867 25 6 -0.000355315 0.000443362 -0.000485250 26 1 0.000156952 -0.000378332 0.000426330 27 1 -0.000142051 0.000131052 0.000082043 28 6 -0.001117819 0.000480073 -0.000082561 29 1 0.001134463 -0.000336698 -0.000032949 30 1 0.000033870 -0.000188553 -0.000171249 31 6 -0.000201462 0.000795323 -0.001268248 32 1 0.000250492 -0.000577534 0.000921744 33 6 -0.000172618 0.000011119 0.000795099 34 6 0.000230513 0.000618289 0.000035130 35 1 0.000328571 -0.000177408 -0.000126583 36 1 0.000014747 0.000029556 0.000196945 37 1 -0.000389146 -0.000385085 -0.000392611 38 6 0.000254463 0.000282424 -0.000050355 39 1 -0.000046158 0.000015098 0.000037845 40 1 -0.000014090 -0.000106332 0.000083326 41 6 0.000176764 -0.000020507 0.000113303 42 1 -0.000008775 -0.000054733 -0.000040637 43 1 -0.000027387 0.000036906 -0.000087335 44 6 -0.000041683 -0.000042238 0.000026511 45 6 -0.000094418 -0.000124037 0.000099019 46 1 0.000041190 -0.000006683 -0.000070921 47 6 -0.000022683 0.000003857 0.000560745 48 1 0.000175725 0.000470247 -0.000175378 49 1 -0.000435441 -0.000087282 -0.000308648 50 1 0.000305398 -0.000339528 0.000012522 51 6 -0.000179983 -0.000096308 -0.000089118 52 1 0.000023983 0.000048383 0.000043757 53 1 0.000088571 -0.000009426 -0.000024043 54 17 -0.000461840 -0.000222091 0.000011840 55 7 0.001129523 0.000145890 0.000955247 56 1 -0.001156593 -0.000149996 -0.001045853 57 1 0.000116550 -0.000089693 -0.000146638 58 1 0.000241142 0.000009491 0.000248521 59 1 0.000331143 0.000335396 -0.000035183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615867 RMS 0.000626301 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 = 0.17298 NET REACTION COORDINATE UP TO THIS POINT = 31.14959 # 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 2.472533 1.214665 -0.589984 2 6 0 1.613636 -0.146756 -0.565646 3 6 0 1.982709 -0.907248 0.650477 4 6 0 1.625474 -0.256307 1.930626 5 6 0 2.484868 1.048645 1.976744 6 6 0 2.226928 1.917142 0.756166 7 1 0 0.601302 0.243071 -0.402918 8 1 0 0.575943 0.046969 1.950832 9 1 0 1.843630 -0.885545 2.795062 10 1 0 2.209951 1.575634 2.894737 11 1 0 3.541672 0.796351 2.068151 12 1 0 1.186876 2.266801 0.782059 13 6 0 1.913248 2.105402 -1.704242 14 1 0 2.364645 3.096487 -1.600823 15 1 0 2.154964 1.730239 -2.701627 16 1 0 0.827312 2.221495 -1.626679 17 6 0 3.961627 0.985390 -0.850124 18 1 0 4.125946 0.432522 -1.778833 19 1 0 4.448371 1.957203 -0.955484 20 1 0 4.475347 0.455913 -0.045762 21 6 0 3.130889 -1.849240 0.705835 22 1 0 2.927468 -2.673301 1.390319 23 1 0 3.445967 -2.237457 -0.257862 24 1 0 3.978887 -1.303393 1.142939 25 6 0 1.595709 -0.961818 -1.850741 26 1 0 1.437942 -0.308926 -2.709774 27 1 0 2.546997 -1.473675 -2.021475 28 6 0 0.434022 -1.981799 -1.788726 29 1 0 -0.510382 -1.436958 -1.818651 30 1 0 0.470310 -2.618114 -2.678120 31 6 0 -0.095498 -2.522065 0.614735 32 1 0 0.091382 -3.192180 1.456549 33 6 0 0.542952 -2.825496 -0.553671 34 6 0 1.367531 -4.070399 -0.673663 35 1 0 2.275262 -3.921277 -1.265832 36 1 0 1.633490 -4.498068 0.294615 37 1 0 0.775912 -4.822342 -1.210602 38 6 0 -1.205078 -1.535805 0.809459 39 1 0 -1.222563 -1.211836 1.854901 40 1 0 -1.064561 -0.639342 0.200998 41 6 0 -2.601381 -2.104084 0.452591 42 1 0 -2.594643 -2.438887 -0.589092 43 1 0 -2.814842 -2.981850 1.071509 44 6 0 -3.647134 -1.029635 0.655787 45 6 0 -3.925392 -0.202967 -0.364231 46 1 0 -3.432360 -0.381549 -1.318756 47 6 0 -4.232602 -0.942693 2.033877 48 1 0 -4.791205 -1.857462 2.264237 49 1 0 -3.444636 -0.858095 2.791946 50 1 0 -4.907433 -0.096295 2.166459 51 6 0 -4.799652 0.997052 -0.338372 52 1 0 -5.443502 1.053432 -1.215520 53 1 0 -5.411179 1.075722 0.557187 54 17 0 -3.783552 2.506318 -0.395162 55 7 0 3.447445 5.182918 -0.244484 56 1 0 4.090129 5.457711 0.489994 57 1 0 3.848989 5.517850 -1.113545 58 1 0 2.595275 5.712809 -0.095700 59 1 0 2.849349 2.819130 0.781557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2536975 0.1625143 0.1185346 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.1564235062 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000051 0.000137 -0.000142 Rot= 1.000000 0.000027 -0.000017 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) = -1298.97482520 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 0.12246390D+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 -0.000435994 -0.000750805 0.000492837 2 6 -0.000579248 0.000431001 0.000080318 3 6 -0.000089538 0.000036317 -0.000291142 4 6 -0.000999683 0.000206020 -0.000321392 5 6 -0.002179403 0.001527929 -0.000868265 6 6 0.000202751 0.000183109 0.000272169 7 1 0.000654781 -0.000355599 0.000040755 8 1 0.000640106 -0.000321828 0.000112798 9 1 -0.000048840 -0.000306572 0.000334319 10 1 0.000082680 -0.000039571 -0.000129445 11 1 0.002472985 -0.000940624 0.000473566 12 1 0.000075635 0.000062656 0.000035314 13 6 -0.000265410 0.000371110 -0.000387686 14 1 -0.000104704 0.000061259 0.000067470 15 1 0.000043808 0.000179861 0.000329487 16 1 0.000426216 -0.000235441 -0.000147078 17 6 -0.000398426 -0.000545572 -0.000204626 18 1 0.000281408 0.000120150 0.000002391 19 1 0.000475624 0.000506200 -0.000242935 20 1 -0.000022362 -0.000147224 0.000203904 21 6 0.000386814 0.001463804 -0.000261456 22 1 -0.000020858 -0.000701773 0.000733379 23 1 0.000073673 -0.000192617 -0.000430942 24 1 -0.000584548 -0.000482836 -0.000064615 25 6 0.000210859 -0.000269778 0.000247852 26 1 -0.000096610 0.000182395 -0.000242830 27 1 0.000085098 -0.000076573 -0.000080651 28 6 0.001180173 -0.000371908 0.000204879 29 1 -0.001151844 0.000348364 0.000058214 30 1 -0.000031542 0.000112280 0.000140925 31 6 0.000598448 -0.000301447 0.000954996 32 1 -0.000249676 0.000600266 -0.000952053 33 6 -0.000096499 0.000175288 -0.000661826 34 6 0.000011156 -0.000123062 0.000093064 35 1 -0.000257064 0.000139281 0.000223755 36 1 -0.000001422 -0.000124382 -0.000134667 37 1 0.000123519 0.000131967 0.000194182 38 6 -0.000132319 0.000143700 0.000051302 39 1 0.000014105 -0.000059978 -0.000071667 40 1 0.000017712 -0.000038469 -0.000006412 41 6 0.000139399 0.000091295 0.000046328 42 1 0.000021402 0.000068869 0.000058640 43 1 -0.000023486 0.000066954 -0.000016247 44 6 -0.000040060 0.000035573 -0.000026228 45 6 -0.000016054 -0.000197595 0.000097289 46 1 0.000048051 -0.000022528 -0.000053955 47 6 -0.000316185 0.000097708 0.000508477 48 1 0.000211644 0.000592253 -0.000077320 49 1 -0.000495792 -0.000160065 -0.000409936 50 1 0.000622323 -0.000591478 -0.000028209 51 6 -0.000074840 -0.000093661 0.000018764 52 1 -0.000061974 -0.000003009 -0.000062448 53 1 -0.000014020 0.000027560 0.000036748 54 17 -0.000420000 -0.000235225 0.000018795 55 7 0.000140523 -0.000350494 -0.000037020 56 1 0.000323716 0.000137596 0.000484571 57 1 -0.000066896 0.000071836 -0.000322623 58 1 -0.000031895 0.000056993 -0.000123029 59 1 -0.000257418 -0.000189479 0.000039213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472985 RMS 0.000446984 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 = 0.16464 NET REACTION COORDINATE UP TO THIS POINT = 31.31422 # 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 2.472636 1.213366 -0.589406 2 6 0 1.612946 -0.145619 -0.566328 3 6 0 1.979675 -0.907660 0.649825 4 6 0 1.621693 -0.256293 1.929846 5 6 0 2.485761 1.048021 1.975770 6 6 0 2.229830 1.917288 0.756571 7 1 0 0.601594 0.242658 -0.403533 8 1 0 0.573701 0.047592 1.950512 9 1 0 1.837912 -0.886796 2.794671 10 1 0 2.213209 1.575300 2.894024 11 1 0 3.545453 0.787777 2.070329 12 1 0 1.190537 2.269141 0.783660 13 6 0 1.914604 2.106818 -1.703448 14 1 0 2.357957 3.100476 -1.591869 15 1 0 2.166197 1.738229 -2.700378 16 1 0 0.828153 2.213190 -1.633482 17 6 0 3.962104 0.982682 -0.849569 18 1 0 4.129278 0.428945 -1.777254 19 1 0 4.451921 1.954016 -0.956574 20 1 0 4.473807 0.453834 -0.043203 21 6 0 3.128621 -1.848125 0.705807 22 1 0 2.926726 -2.672246 1.393170 23 1 0 3.443712 -2.238393 -0.257716 24 1 0 3.975217 -1.303000 1.143218 25 6 0 1.596133 -0.960233 -1.851727 26 1 0 1.437471 -0.306674 -2.710763 27 1 0 2.547387 -1.472090 -2.023443 28 6 0 0.434882 -1.980120 -1.789547 29 1 0 -0.512755 -1.436816 -1.818815 30 1 0 0.470703 -2.616417 -2.678687 31 6 0 -0.092332 -2.516474 0.615182 32 1 0 0.093303 -3.186248 1.454944 33 6 0 0.543460 -2.822891 -0.554805 34 6 0 1.365929 -4.069018 -0.672906 35 1 0 2.273581 -3.920124 -1.264055 36 1 0 1.631149 -4.496773 0.295219 37 1 0 0.774613 -4.820486 -1.209562 38 6 0 -1.203258 -1.531614 0.809770 39 1 0 -1.220752 -1.207368 1.854946 40 1 0 -1.064242 -0.635349 0.200668 41 6 0 -2.598554 -2.102798 0.453478 42 1 0 -2.591132 -2.437828 -0.588049 43 1 0 -2.810519 -2.980709 1.072698 44 6 0 -3.646581 -1.030189 0.656223 45 6 0 -3.926893 -0.205097 -0.364499 46 1 0 -3.433554 -0.383610 -1.319017 47 6 0 -4.231876 -0.943209 2.034329 48 1 0 -4.808738 -1.846801 2.257128 49 1 0 -3.444427 -0.881552 2.792830 50 1 0 -4.887731 -0.085393 2.173572 51 6 0 -4.802932 0.993759 -0.338931 52 1 0 -5.446656 1.049276 -1.216397 53 1 0 -5.414922 1.071828 0.556516 54 17 0 -3.788175 2.503749 -0.394880 55 7 0 3.455934 5.180592 -0.243371 56 1 0 4.093565 5.470227 0.490214 57 1 0 3.864753 5.495069 -1.116996 58 1 0 2.603952 5.716585 -0.113819 59 1 0 2.852573 2.818401 0.782087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2539823 0.1623878 0.1185304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.4561933634 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000217 -0.000002 -0.000056 Rot= 1.000000 0.000024 0.000001 0.000034 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97490039 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 0.12407088D+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 0.000048292 0.000074300 -0.000146487 2 6 0.000253353 0.000035580 0.000028266 3 6 -0.000300602 -0.000052145 -0.000060517 4 6 0.000319979 0.000245105 -0.000020028 5 6 0.000290386 -0.000342219 0.000143209 6 6 -0.000040578 -0.000257156 0.000026575 7 1 -0.000161980 0.000093122 -0.000001568 8 1 -0.000076199 0.000101665 -0.000010175 9 1 0.000017423 0.000023270 0.000022467 10 1 -0.000001817 -0.000023734 0.000035509 11 1 -0.000550497 0.000149504 -0.000079696 12 1 0.000000285 -0.000011698 0.000003706 13 6 0.000293661 -0.000089467 -0.000043702 14 1 -0.000050516 0.000072590 0.000052885 15 1 0.000090097 0.000056961 0.000032016 16 1 -0.000195608 -0.000006568 -0.000050503 17 6 0.000039469 -0.000019837 -0.000040957 18 1 -0.000020134 -0.000014164 0.000011587 19 1 -0.000037072 -0.000018897 0.000007903 20 1 0.000031383 -0.000032158 0.000025101 21 6 -0.000071197 -0.000128944 0.000075041 22 1 0.000010157 -0.000036025 -0.000018247 23 1 0.000024351 0.000014230 -0.000050569 24 1 0.000069037 0.000029778 0.000035334 25 6 -0.000030726 0.000119388 -0.000048234 26 1 -0.000001981 -0.000001234 -0.000000000 27 1 0.000019826 0.000011124 0.000011181 28 6 -0.000267311 0.000096356 -0.000012977 29 1 0.000127187 -0.000038359 0.000001050 30 1 0.000020937 -0.000004341 0.000026026 31 6 0.000344131 0.000221535 -0.000536215 32 1 0.000089433 -0.000128712 0.000115225 33 6 -0.000264574 0.000117852 0.000286151 34 6 0.000060360 0.000153300 0.000194758 35 1 0.000127380 0.000055466 -0.000049428 36 1 0.000009019 -0.000100247 0.000067360 37 1 -0.000129758 -0.000085411 -0.000050446 38 6 -0.000108509 0.000146087 -0.000079755 39 1 -0.000026097 -0.000004998 0.000013146 40 1 -0.000032246 -0.000031914 0.000028034 41 6 0.000012463 0.000153402 0.000049526 42 1 -0.000005557 0.000027953 0.000019027 43 1 -0.000002834 0.000051238 0.000000998 44 6 0.000120213 -0.000026644 -0.000100402 45 6 0.000030672 -0.000199241 0.000100440 46 1 -0.000012985 0.000018015 0.000007818 47 6 0.000187651 -0.000080908 -0.000252269 48 1 -0.000240697 -0.000244853 -0.000004067 49 1 0.000279120 -0.000062515 0.000225307 50 1 -0.000202686 0.000371222 0.000043643 51 6 -0.000111298 -0.000144857 0.000034943 52 1 -0.000005954 0.000005405 0.000016858 53 1 0.000012037 -0.000029005 -0.000030482 54 17 -0.000418877 -0.000157744 -0.000025000 55 7 -0.000042331 -0.000017139 -0.000158273 56 1 0.000168340 0.000066861 0.000263356 57 1 -0.000013341 0.000018650 -0.000060920 58 1 0.000240990 -0.000147213 -0.000047430 59 1 0.000086327 0.000008389 -0.000026097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550497 RMS 0.000136389 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 = 0.17111 NET REACTION COORDINATE UP TO THIS POINT = 31.48534 # 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 2.473757 1.213555 -0.590007 2 6 0 1.613170 -0.144945 -0.566320 3 6 0 1.978612 -0.908624 0.649588 4 6 0 1.623395 -0.255352 1.929585 5 6 0 2.484802 1.046687 1.976528 6 6 0 2.229640 1.915797 0.756590 7 1 0 0.601221 0.245858 -0.404125 8 1 0 0.574765 0.051168 1.949762 9 1 0 1.838357 -0.886213 2.794658 10 1 0 2.211932 1.573823 2.894875 11 1 0 3.541233 0.790550 2.068620 12 1 0 1.190672 2.269476 0.782293 13 6 0 1.917000 2.107429 -1.704716 14 1 0 2.336380 3.109373 -1.572677 15 1 0 2.197520 1.756430 -2.700617 16 1 0 0.825802 2.190079 -1.657343 17 6 0 3.963376 0.982295 -0.849029 18 1 0 4.128958 0.424067 -1.774218 19 1 0 4.452529 1.952985 -0.959169 20 1 0 4.474994 0.455952 -0.040894 21 6 0 3.127540 -1.850178 0.706067 22 1 0 2.927577 -2.672231 1.395319 23 1 0 3.441570 -2.241866 -0.256747 24 1 0 3.975467 -1.302559 1.139857 25 6 0 1.594747 -0.958371 -1.852373 26 1 0 1.434963 -0.303560 -2.710238 27 1 0 2.546403 -1.469179 -2.025342 28 6 0 0.433525 -1.979211 -1.789910 29 1 0 -0.512588 -1.435878 -1.819021 30 1 0 0.470322 -2.615702 -2.678873 31 6 0 -0.091858 -2.514661 0.614565 32 1 0 0.096485 -3.184349 1.455970 33 6 0 0.543523 -2.821501 -0.554583 34 6 0 1.367472 -4.067192 -0.670973 35 1 0 2.274348 -3.917769 -1.264712 36 1 0 1.634997 -4.493555 0.297553 37 1 0 0.774960 -4.820802 -1.205005 38 6 0 -1.203881 -1.530763 0.809541 39 1 0 -1.222186 -1.207453 1.855091 40 1 0 -1.065623 -0.633945 0.201469 41 6 0 -2.598554 -2.102431 0.453556 42 1 0 -2.591786 -2.437497 -0.587873 43 1 0 -2.810597 -2.979898 1.073324 44 6 0 -3.645429 -1.029985 0.656654 45 6 0 -3.926975 -0.205795 -0.364195 46 1 0 -3.434339 -0.383781 -1.319026 47 6 0 -4.231504 -0.943698 2.034572 48 1 0 -4.840442 -1.832316 2.240930 49 1 0 -3.443538 -0.920924 2.797096 50 1 0 -4.860583 -0.064805 2.184716 51 6 0 -4.804304 0.991958 -0.338048 52 1 0 -5.449066 1.046982 -1.214636 53 1 0 -5.415615 1.069081 0.557857 54 17 0 -3.790897 2.502965 -0.395135 55 7 0 3.460119 5.180005 -0.244770 56 1 0 4.090616 5.465205 0.498584 57 1 0 3.876632 5.501056 -1.112506 58 1 0 2.605403 5.710967 -0.119654 59 1 0 2.855267 2.815700 0.782433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2540868 0.1623030 0.1185110 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.4682823083 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000066 0.000041 0.000055 Rot= 1.000000 -0.000018 0.000013 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) = -1298.97489423 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 0.12266549D+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 -0.000210778 -0.000384937 0.000258582 2 6 -0.000492102 0.000174586 -0.000127902 3 6 0.000055915 -0.000058802 -0.000213068 4 6 -0.001420821 -0.000400177 0.000234262 5 6 -0.001462096 0.001206132 -0.000613734 6 6 0.000177683 0.000657466 0.000058201 7 1 0.000626514 -0.000325459 0.000049702 8 1 0.000600099 -0.000417638 0.000065137 9 1 -0.000085617 0.000030845 -0.000044409 10 1 -0.000001717 0.000040116 -0.000082818 11 1 0.002168060 -0.000694137 0.000370905 12 1 0.000167133 -0.000022198 0.000009649 13 6 -0.000410816 0.000208501 -0.000106757 14 1 0.000046402 -0.000129440 -0.000129631 15 1 -0.000094857 -0.000056291 0.000174221 16 1 0.000765390 -0.000052000 0.000119896 17 6 -0.000320302 -0.000407323 0.000118224 18 1 0.000150645 0.000110105 -0.000067620 19 1 0.000169102 0.000261570 -0.000139133 20 1 0.000014966 0.000028719 0.000054333 21 6 0.000165479 0.000928248 0.000027301 22 1 -0.000093232 -0.000318584 0.000288283 23 1 0.000044503 -0.000127422 -0.000329940 24 1 -0.000335917 -0.000254660 -0.000071011 25 6 0.000039555 -0.000005430 0.000070372 26 1 -0.000010474 0.000043972 -0.000060753 27 1 -0.000039665 -0.000045064 -0.000034263 28 6 0.000867645 -0.000257585 0.000080954 29 1 -0.000659567 0.000232576 0.000004581 30 1 -0.000056478 0.000014728 0.000026451 31 6 0.000225982 -0.000135003 0.001234022 32 1 -0.000234646 0.000569118 -0.000688276 33 6 0.000151021 -0.000005735 -0.000485117 34 6 0.000089311 -0.000045575 -0.000349393 35 1 -0.000356213 -0.000142913 0.000231531 36 1 -0.000068117 0.000109019 -0.000131202 37 1 0.000229696 0.000274088 0.000127842 38 6 0.000086468 -0.000029088 0.000164470 39 1 0.000079458 0.000024684 -0.000046224 40 1 0.000027882 0.000062421 -0.000079271 41 6 0.000098565 -0.000135770 -0.000032608 42 1 0.000013868 -0.000031547 -0.000017296 43 1 0.000020940 -0.000016888 -0.000011711 44 6 -0.000132843 0.000143543 0.000038513 45 6 -0.000060316 0.000013932 0.000026546 46 1 0.000035476 -0.000041775 -0.000051159 47 6 -0.000575944 0.000198926 0.000658748 48 1 0.000452686 0.000687675 -0.000042125 49 1 -0.000667845 -0.000020905 -0.000555663 50 1 0.000767436 -0.000940089 -0.000059795 51 6 -0.000027884 -0.000051049 0.000091484 52 1 -0.000032150 -0.000024231 -0.000062540 53 1 -0.000011708 0.000010013 0.000021737 54 17 -0.000462841 -0.000157126 -0.000025170 55 7 0.001312570 -0.000264539 0.000532802 56 1 -0.000641145 -0.000182086 -0.000739718 57 1 -0.000063620 0.000009274 0.000142631 58 1 -0.000298134 0.000362328 0.000063868 59 1 -0.000322604 -0.000221120 0.000053062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168060 RMS 0.000401625 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 = 0.18622 NET REACTION COORDINATE UP TO THIS POINT = 31.67156 # 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 2.474198 1.212282 -0.590170 2 6 0 1.613233 -0.144211 -0.567724 3 6 0 1.975651 -0.908872 0.649112 4 6 0 1.617654 -0.255777 1.929171 5 6 0 2.484922 1.046223 1.975364 6 6 0 2.232142 1.916378 0.755949 7 1 0 0.602245 0.245126 -0.405727 8 1 0 0.570838 0.049818 1.949319 9 1 0 1.831802 -0.885658 2.794147 10 1 0 2.212769 1.574071 2.893566 11 1 0 3.544426 0.782583 2.071490 12 1 0 1.194005 2.270744 0.782620 13 6 0 1.918618 2.106384 -1.704812 14 1 0 2.345811 3.105284 -1.578739 15 1 0 2.191696 1.749645 -2.700679 16 1 0 0.829924 2.195707 -1.650456 17 6 0 3.963401 0.980580 -0.849433 18 1 0 4.131278 0.421662 -1.773907 19 1 0 4.453182 1.951130 -0.962020 20 1 0 4.474657 0.456734 -0.039763 21 6 0 3.125854 -1.847866 0.706287 22 1 0 2.926984 -2.669548 1.397468 23 1 0 3.438904 -2.241780 -0.256646 24 1 0 3.973301 -1.300223 1.138687 25 6 0 1.595831 -0.957748 -1.853603 26 1 0 1.436495 -0.303680 -2.712090 27 1 0 2.547054 -1.469265 -2.026270 28 6 0 0.434440 -1.977907 -1.790462 29 1 0 -0.513000 -1.434737 -1.819767 30 1 0 0.470116 -2.615388 -2.678754 31 6 0 -0.087454 -2.508149 0.617112 32 1 0 0.099946 -3.176325 1.457468 33 6 0 0.544608 -2.818479 -0.554271 34 6 0 1.365257 -4.065619 -0.672345 35 1 0 2.270327 -3.920664 -1.268222 36 1 0 1.634412 -4.490558 0.295744 37 1 0 0.769938 -4.817295 -1.203773 38 6 0 -1.201850 -1.526105 0.809781 39 1 0 -1.220105 -1.199388 1.854236 40 1 0 -1.066281 -0.630426 0.198595 41 6 0 -2.595840 -2.102329 0.455120 42 1 0 -2.588753 -2.439525 -0.585740 43 1 0 -2.805605 -2.979235 1.076705 44 6 0 -3.645004 -1.031097 0.657061 45 6 0 -3.927609 -0.207753 -0.364078 46 1 0 -3.434804 -0.385415 -1.318998 47 6 0 -4.231515 -0.944713 2.034898 48 1 0 -4.859432 -1.820264 2.233159 49 1 0 -3.445244 -0.946641 2.797424 50 1 0 -4.838841 -0.054509 2.192925 51 6 0 -4.806846 0.988721 -0.337474 52 1 0 -5.452712 1.042244 -1.213594 53 1 0 -5.417557 1.064772 0.558960 54 17 0 -3.795764 2.501268 -0.395731 55 7 0 3.468582 5.176956 -0.242019 56 1 0 4.101086 5.463361 0.496428 57 1 0 3.882029 5.497581 -1.111428 58 1 0 2.616726 5.714006 -0.114923 59 1 0 2.857177 2.815431 0.781899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2543654 0.1621773 0.1185124 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.7909640939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000191 -0.000007 0.000014 Rot= 1.000000 -0.000001 -0.000009 0.000036 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97493843 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 0.11897770D+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 0.000074203 0.000021321 -0.000062692 2 6 0.000150645 -0.000053517 0.000181859 3 6 -0.000440746 -0.000025029 -0.000021453 4 6 0.000814012 0.000377016 -0.000520581 5 6 0.000561754 -0.000517376 0.000290334 6 6 0.000052479 -0.000452820 0.000042448 7 1 -0.000231416 0.000129483 -0.000019871 8 1 -0.000438802 0.000282273 -0.000055234 9 1 0.000106117 -0.000299560 0.000323968 10 1 0.000052349 -0.000004590 -0.000045915 11 1 -0.001014985 0.000349889 -0.000167649 12 1 -0.000201836 0.000060682 -0.000021954 13 6 0.000426431 -0.000051682 -0.000147674 14 1 0.000044241 0.000147634 -0.000060584 15 1 -0.000137800 0.000010057 0.000119892 16 1 -0.000298748 0.000121855 -0.000050625 17 6 0.000156401 -0.000095343 -0.000016748 18 1 -0.000064888 -0.000026608 0.000028663 19 1 -0.000017796 0.000102768 0.000035881 20 1 0.000160230 -0.000094488 0.000077898 21 6 0.000010811 -0.000346947 0.000021436 22 1 0.000006801 -0.000025978 -0.000037352 23 1 0.000010690 0.000067626 0.000051519 24 1 0.000053766 0.000066773 0.000023691 25 6 -0.000080117 -0.000006249 0.000050521 26 1 -0.000027166 0.000050194 -0.000027222 27 1 0.000032458 -0.000044010 0.000012576 28 6 -0.000109181 0.000035089 0.000051425 29 1 0.000001542 0.000029708 -0.000000224 30 1 0.000021535 -0.000007223 0.000058051 31 6 0.000064637 0.000338402 -0.000744394 32 1 0.000123849 -0.000159185 0.000275700 33 6 -0.000124125 0.000227925 -0.000048469 34 6 0.000098839 0.000253801 0.000355883 35 1 0.000139106 0.000168988 -0.000106239 36 1 -0.000003704 -0.000193852 0.000151534 37 1 -0.000221963 -0.000229850 -0.000099769 38 6 -0.000019691 0.000147735 -0.000176673 39 1 -0.000063634 -0.000024267 -0.000033087 40 1 0.000019775 -0.000198991 0.000121611 41 6 0.000128848 0.000038206 0.000098448 42 1 0.000041426 0.000033730 0.000051954 43 1 0.000015766 0.000074511 -0.000039623 44 6 0.000131250 -0.000086328 0.000081556 45 6 -0.000018234 0.000025129 -0.000028977 46 1 -0.000001456 0.000005223 0.000007094 47 6 0.000173746 -0.000150877 -0.000036174 48 1 -0.000037584 -0.000037898 0.000012602 49 1 0.000042909 -0.000012075 0.000031430 50 1 -0.000156032 0.000145675 0.000003222 51 6 -0.000064032 -0.000100184 -0.000028388 52 1 0.000051788 -0.000001396 0.000040721 53 1 -0.000006267 0.000015253 0.000014553 54 17 -0.000504435 -0.000192991 -0.000035943 55 7 -0.000558689 0.000216858 -0.000677431 56 1 0.000621279 0.000142764 0.000664321 57 1 0.000076150 -0.000167177 0.000006610 58 1 0.000178514 -0.000272743 0.000005775 59 1 0.000198977 0.000192668 0.000017769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014985 RMS 0.000218128 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 = 0.16921 NET REACTION COORDINATE UP TO THIS POINT = 31.84077 # 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 2.475170 1.212094 -0.590095 2 6 0 1.611922 -0.142711 -0.567944 3 6 0 1.972019 -0.909761 0.648325 4 6 0 1.618362 -0.253492 1.927953 5 6 0 2.483833 1.045615 1.975649 6 6 0 2.232027 1.915367 0.756380 7 1 0 0.600495 0.249404 -0.408022 8 1 0 0.570624 0.057075 1.947436 9 1 0 1.828845 -0.886689 2.794447 10 1 0 2.212550 1.573981 2.893610 11 1 0 3.540108 0.785160 2.068813 12 1 0 1.193466 2.271992 0.781461 13 6 0 1.922708 2.109528 -1.705169 14 1 0 2.372972 3.101102 -1.593371 15 1 0 2.171665 1.738989 -2.701548 16 1 0 0.835252 2.223759 -1.636305 17 6 0 3.965399 0.978105 -0.847857 18 1 0 4.131291 0.423959 -1.775597 19 1 0 4.457960 1.949124 -0.954251 20 1 0 4.476186 0.447920 -0.040638 21 6 0 3.122818 -1.850244 0.707044 22 1 0 2.925414 -2.671297 1.399251 23 1 0 3.436836 -2.243965 -0.255235 24 1 0 3.969157 -1.300026 1.139036 25 6 0 1.594761 -0.956920 -1.853463 26 1 0 1.435208 -0.303254 -2.712823 27 1 0 2.545938 -1.469038 -2.025305 28 6 0 0.433393 -1.977084 -1.791073 29 1 0 -0.515216 -1.434591 -1.820731 30 1 0 0.470596 -2.614721 -2.678897 31 6 0 -0.086086 -2.504099 0.615080 32 1 0 0.105183 -3.169532 1.458430 33 6 0 0.544238 -2.816668 -0.555775 34 6 0 1.366077 -4.063535 -0.669712 35 1 0 2.267848 -3.917762 -1.272531 36 1 0 1.640418 -4.485416 0.298931 37 1 0 0.766752 -4.819431 -1.194515 38 6 0 -1.201283 -1.523824 0.808184 39 1 0 -1.219943 -1.196530 1.852312 40 1 0 -1.065952 -0.629108 0.197079 41 6 0 -2.593742 -2.101702 0.455292 42 1 0 -2.586461 -2.439212 -0.585199 43 1 0 -2.801724 -2.978212 1.077644 44 6 0 -3.643350 -1.031848 0.657768 45 6 0 -3.927672 -0.209287 -0.363552 46 1 0 -3.435349 -0.386742 -1.318708 47 6 0 -4.230512 -0.946587 2.035472 48 1 0 -4.878597 -1.810103 2.223168 49 1 0 -3.446385 -0.974388 2.799745 50 1 0 -4.819428 -0.044526 2.201295 51 6 0 -4.808922 0.985597 -0.336672 52 1 0 -5.455513 1.037452 -1.212328 53 1 0 -5.419452 1.060479 0.560116 54 17 0 -3.800179 2.499568 -0.395824 55 7 0 3.475707 5.176934 -0.242676 56 1 0 4.109589 5.459888 0.500106 57 1 0 3.896363 5.488798 -1.111786 58 1 0 2.625135 5.715126 -0.120925 59 1 0 2.859675 2.814179 0.783333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2545373 0.1620748 0.1184891 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.9369337795 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000214 0.000042 0.000043 Rot= 1.000000 0.000009 -0.000002 0.000035 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97492643 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 0.11384831D+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 0.000166853 0.000303387 -0.000001082 2 6 -0.000262121 -0.000026720 -0.000384271 3 6 0.000136978 -0.000203689 0.000059548 4 6 -0.001529157 -0.000910271 0.001077152 5 6 -0.000826477 0.000622209 -0.000217727 6 6 0.000058318 0.001063935 -0.000260208 7 1 0.000384440 -0.000215756 0.000027160 8 1 0.000775097 -0.000472494 0.000013338 9 1 -0.000163411 0.000713232 -0.000811641 10 1 -0.000029762 0.000021945 0.000027257 11 1 0.001596134 -0.000452759 0.000282310 12 1 0.000486169 -0.000181665 0.000013103 13 6 -0.000396841 0.000364183 0.000664004 14 1 -0.000340131 -0.000496589 -0.000010407 15 1 0.000235088 -0.000023360 -0.000230252 16 1 0.000889884 -0.000203726 0.000016659 17 6 0.000138209 0.000233150 0.000179601 18 1 0.000126946 0.000023279 0.000057105 19 1 -0.000338750 -0.000546060 0.000025539 20 1 -0.000334508 0.000210270 -0.000383548 21 6 -0.000313167 0.000562289 0.000098546 22 1 -0.000130295 0.000003990 -0.000042286 23 1 0.000064695 -0.000083497 -0.000145071 24 1 -0.000024310 -0.000105792 -0.000040219 25 6 -0.000175792 0.000288730 -0.000314272 26 1 0.000092291 -0.000199664 0.000223289 27 1 -0.000020819 0.000039156 -0.000014608 28 6 -0.000422582 0.000194500 -0.000358303 29 1 0.000445530 -0.000168525 -0.000016191 30 1 -0.000038781 -0.000036360 -0.000141760 31 6 0.000181773 0.000032721 0.001273746 32 1 -0.000130928 0.000240177 -0.000449174 33 6 0.000343947 -0.000236432 0.000246769 34 6 -0.000065769 -0.000313746 -0.000832425 35 1 -0.000465838 -0.000337710 0.000373855 36 1 -0.000079020 0.000221307 -0.000180144 37 1 0.000589666 0.000566168 0.000281032 38 6 0.000162462 0.000062284 0.000185725 39 1 0.000077481 0.000008467 0.000050386 40 1 -0.000060137 0.000300237 -0.000202823 41 6 0.000017987 -0.000122689 -0.000040657 42 1 -0.000086162 -0.000068621 -0.000106887 43 1 -0.000035500 -0.000081808 0.000003129 44 6 -0.000107500 0.000107292 -0.000011256 45 6 -0.000023695 -0.000018327 0.000066649 46 1 0.000018643 0.000020685 -0.000014079 47 6 -0.000235958 0.000076770 0.000087752 48 1 0.000111507 0.000047630 0.000008443 49 1 -0.000029854 0.000073697 -0.000045742 50 1 0.000159308 -0.000239613 -0.000047775 51 6 -0.000087119 -0.000113103 0.000049618 52 1 0.000048842 0.000037490 0.000018410 53 1 0.000042571 0.000029555 -0.000023513 54 17 -0.000539166 -0.000160266 -0.000048883 55 7 0.002156561 -0.000266861 0.001127694 56 1 -0.001368837 -0.000356404 -0.001372514 57 1 -0.000202694 0.000113313 0.000169148 58 1 -0.000222141 0.000435482 0.000067197 59 1 -0.000420157 -0.000375021 -0.000026452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156561 RMS 0.000426824 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 = 0.18101 NET REACTION COORDINATE UP TO THIS POINT = 32.02179 # 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 2.477204 1.212497 -0.589776 2 6 0 1.611181 -0.141476 -0.569814 3 6 0 1.967893 -0.910360 0.647319 4 6 0 1.613512 -0.254497 1.927586 5 6 0 2.484505 1.044392 1.975914 6 6 0 2.236156 1.916633 0.756423 7 1 0 0.600887 0.250947 -0.410160 8 1 0 0.567994 0.055492 1.948045 9 1 0 1.825345 -0.885474 2.791743 10 1 0 2.212752 1.572746 2.893857 11 1 0 3.542967 0.778253 2.073676 12 1 0 1.198877 2.272811 0.782120 13 6 0 1.925089 2.109576 -1.702992 14 1 0 2.372856 3.100443 -1.591358 15 1 0 2.175615 1.740184 -2.700134 16 1 0 0.839601 2.221981 -1.633391 17 6 0 3.965794 0.977237 -0.848932 18 1 0 4.132628 0.421646 -1.775498 19 1 0 4.456444 1.947010 -0.956945 20 1 0 4.476385 0.448620 -0.042145 21 6 0 3.119062 -1.848886 0.705262 22 1 0 2.920431 -2.669801 1.397023 23 1 0 3.432319 -2.243715 -0.257151 24 1 0 3.966527 -1.300264 1.135760 25 6 0 1.593599 -0.955318 -1.855702 26 1 0 1.434546 -0.302288 -2.714657 27 1 0 2.545296 -1.466916 -2.027593 28 6 0 0.432402 -1.976550 -1.792416 29 1 0 -0.514511 -1.433537 -1.822583 30 1 0 0.469147 -2.615903 -2.679351 31 6 0 -0.081094 -2.497651 0.619074 32 1 0 0.111024 -3.161634 1.462042 33 6 0 0.546039 -2.813749 -0.553797 34 6 0 1.366555 -4.061118 -0.668526 35 1 0 2.267861 -3.918034 -1.269524 36 1 0 1.640054 -4.482331 0.299911 37 1 0 0.768747 -4.814996 -1.193174 38 6 0 -1.200187 -1.519777 0.808441 39 1 0 -1.220524 -1.189924 1.851876 40 1 0 -1.068267 -0.625199 0.194933 41 6 0 -2.591819 -2.102214 0.455349 42 1 0 -2.584358 -2.440464 -0.585077 43 1 0 -2.798341 -2.978743 1.078156 44 6 0 -3.643369 -1.033549 0.657641 45 6 0 -3.928062 -0.210707 -0.363093 46 1 0 -3.434744 -0.386312 -1.318268 47 6 0 -4.231654 -0.949680 2.035086 48 1 0 -4.887789 -1.808985 2.217768 49 1 0 -3.447979 -0.988090 2.800219 50 1 0 -4.812568 -0.042770 2.204392 51 6 0 -4.811330 0.982648 -0.335361 52 1 0 -5.459200 1.033458 -1.210011 53 1 0 -5.420512 1.056768 0.562279 54 17 0 -3.805454 2.498242 -0.396568 55 7 0 3.486350 5.172931 -0.241697 56 1 0 4.115388 5.465157 0.497952 57 1 0 3.908510 5.478180 -1.112852 58 1 0 2.636665 5.716842 -0.128068 59 1 0 2.862799 2.814314 0.783856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2548140 0.1619185 0.1184664 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.1601285593 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000190 -0.000008 -0.000045 Rot= 1.000000 0.000006 -0.000008 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) = -1298.97496497 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 0.11604115D+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 -0.000210807 -0.000389624 0.000012499 2 6 0.000208297 0.000068081 0.000173340 3 6 -0.000327412 0.000231428 -0.000276809 4 6 0.000649865 0.000626007 -0.000622953 5 6 0.000567669 -0.000386265 0.000003466 6 6 0.000061072 -0.000851622 0.000287490 7 1 -0.000183997 0.000131618 0.000009724 8 1 -0.000459599 0.000201544 -0.000017541 9 1 0.000078036 -0.000476785 0.000635520 10 1 0.000006841 0.000015050 -0.000008826 11 1 -0.000841796 0.000257591 -0.000196514 12 1 -0.000336650 0.000154609 0.000003036 13 6 0.000231752 -0.000261504 -0.000455371 14 1 0.000179024 0.000469597 0.000135845 15 1 -0.000003954 0.000092599 0.000117563 16 1 -0.000476646 -0.000032084 -0.000112950 17 6 -0.000094294 -0.000459771 -0.000063241 18 1 -0.000057116 0.000009411 -0.000079781 19 1 0.000364292 0.000448872 -0.000052254 20 1 0.000078942 -0.000095741 0.000236120 21 6 0.000020318 -0.000226391 -0.000006862 22 1 0.000093124 -0.000120355 0.000077757 23 1 -0.000012816 0.000038035 -0.000000638 24 1 0.000085261 0.000098951 0.000131330 25 6 0.000213023 -0.000226106 0.000149686 26 1 -0.000098639 0.000114800 -0.000151008 27 1 -0.000148538 0.000041471 0.000005147 28 6 0.000512075 -0.000190500 0.000368919 29 1 -0.000323072 0.000038896 0.000074234 30 1 0.000027361 0.000055078 0.000095337 31 6 -0.000131930 0.000457303 -0.000502063 32 1 0.000021630 -0.000027476 0.000150322 33 6 -0.000188920 0.000273470 -0.000268196 34 6 -0.000080992 0.000492741 0.000345259 35 1 0.000444259 0.000074503 -0.000284925 36 1 -0.000014746 -0.000069912 0.000194068 37 1 -0.000385734 -0.000398571 -0.000289393 38 6 0.000104242 0.000125082 0.000000289 39 1 -0.000020040 -0.000032187 -0.000054778 40 1 0.000069441 -0.000199467 0.000110779 41 6 0.000198234 0.000123765 0.000059491 42 1 0.000004730 0.000013768 -0.000000681 43 1 0.000000244 -0.000051045 0.000038684 44 6 0.000092026 -0.000158051 0.000136993 45 6 0.000001559 0.000072646 -0.000162544 46 1 -0.000046450 0.000021664 0.000078171 47 6 -0.000158393 -0.000135110 0.000344856 48 1 0.000346720 0.000388245 0.000000366 49 1 -0.000363335 0.000081875 -0.000298426 50 1 0.000200652 -0.000427015 -0.000050062 51 6 -0.000023408 -0.000067915 0.000016973 52 1 -0.000008790 -0.000008801 -0.000030802 53 1 -0.000016584 0.000015779 0.000018768 54 17 -0.000489482 -0.000124491 -0.000037432 55 7 -0.000375223 0.000373357 -0.000660199 56 1 0.000409628 0.000070809 0.000372416 57 1 -0.000072538 -0.000134411 0.000343565 58 1 0.000393460 -0.000382811 -0.000062759 59 1 0.000288125 0.000255367 0.000018992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851622 RMS 0.000260884 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 = 0.16610 NET REACTION COORDINATE UP TO THIS POINT = 32.18788 # 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 2.476423 1.210818 -0.589634 2 6 0 1.610676 -0.140429 -0.569766 3 6 0 1.964449 -0.910719 0.646662 4 6 0 1.611373 -0.253231 1.926902 5 6 0 2.484677 1.041928 1.975815 6 6 0 2.237090 1.914361 0.757721 7 1 0 0.599985 0.254145 -0.411734 8 1 0 0.565147 0.061120 1.944719 9 1 0 1.816698 -0.888190 2.794231 10 1 0 2.215872 1.571575 2.893763 11 1 0 3.540589 0.774930 2.070319 12 1 0 1.200034 2.276496 0.783444 13 6 0 1.926730 2.111250 -1.703903 14 1 0 2.359553 3.108637 -1.573832 15 1 0 2.198462 1.755769 -2.700194 16 1 0 0.837580 2.206071 -1.651728 17 6 0 3.966057 0.974072 -0.847788 18 1 0 4.132687 0.418695 -1.774731 19 1 0 4.461724 1.943876 -0.955286 20 1 0 4.474363 0.443898 -0.039417 21 6 0 3.117089 -1.848530 0.706235 22 1 0 2.920960 -2.669079 1.399456 23 1 0 3.430072 -2.243401 -0.255949 24 1 0 3.963251 -1.297258 1.136213 25 6 0 1.593620 -0.953557 -1.855832 26 1 0 1.432447 -0.299574 -2.715017 27 1 0 2.544631 -1.464944 -2.028715 28 6 0 0.433226 -1.975072 -1.792021 29 1 0 -0.516480 -1.433795 -1.821813 30 1 0 0.470342 -2.614233 -2.678656 31 6 0 -0.078751 -2.490963 0.618202 32 1 0 0.116259 -3.151367 1.464664 33 6 0 0.546173 -2.810690 -0.554983 34 6 0 1.364928 -4.059080 -0.668241 35 1 0 2.266060 -3.919553 -1.273830 36 1 0 1.639300 -4.478340 0.301407 37 1 0 0.761715 -4.813915 -1.190023 38 6 0 -1.198592 -1.515068 0.807538 39 1 0 -1.219073 -1.182966 1.850158 40 1 0 -1.068070 -0.621865 0.192693 41 6 0 -2.588707 -2.101436 0.456069 42 1 0 -2.580837 -2.441052 -0.583984 43 1 0 -2.791798 -2.978332 1.080153 44 6 0 -3.642953 -1.035293 0.658039 45 6 0 -3.928475 -0.212400 -0.362516 46 1 0 -3.434500 -0.386765 -1.317434 47 6 0 -4.231582 -0.953147 2.035393 48 1 0 -4.885012 -1.813591 2.218920 49 1 0 -3.447829 -0.989727 2.799590 50 1 0 -4.814215 -0.048269 2.205248 51 6 0 -4.813656 0.979485 -0.334613 52 1 0 -5.462507 1.028306 -1.208879 53 1 0 -5.422607 1.052375 0.563433 54 17 0 -3.809933 2.496630 -0.396701 55 7 0 3.495852 5.172811 -0.242230 56 1 0 4.123869 5.470632 0.498068 57 1 0 3.929304 5.455584 -1.115193 58 1 0 2.649756 5.722652 -0.144930 59 1 0 2.868556 2.810781 0.785596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2550771 0.1618002 0.1184589 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.4953712526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000249 0.000015 -0.000037 Rot= 1.000000 0.000023 0.000002 0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97497682 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 0.12073165D+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 0.000467704 0.000518609 -0.000250024 2 6 -0.000475700 0.000294586 -0.000397220 3 6 -0.000096600 -0.000386941 0.000461816 4 6 -0.000807679 -0.000728942 0.001141204 5 6 -0.000662428 0.000004455 0.000158598 6 6 -0.000121322 0.001103140 -0.000439139 7 1 0.000291152 -0.000240930 -0.000005955 8 1 0.000675356 -0.000174036 0.000037638 9 1 -0.000111098 0.000944535 -0.001215622 10 1 -0.000026301 -0.000030974 0.000087617 11 1 0.000726041 -0.000184001 0.000103959 12 1 0.000648317 -0.000334578 0.000016750 13 6 0.000341547 0.000412627 0.000570914 14 1 -0.000378922 -0.000660975 -0.000222662 15 1 0.000065060 -0.000093299 -0.000072167 16 1 0.000217219 0.000111477 0.000085885 17 6 0.000432874 0.000447498 0.000161749 18 1 -0.000037069 -0.000019071 0.000088415 19 1 -0.000564609 -0.000722253 0.000139043 20 1 -0.000089531 0.000168239 -0.000302884 21 6 -0.000232637 0.000017594 0.000167753 22 1 -0.000025031 -0.000007347 -0.000057508 23 1 0.000162029 -0.000089464 -0.000110471 24 1 0.000066723 -0.000023199 -0.000008140 25 6 -0.000413254 0.000441196 -0.000353417 26 1 0.000124476 -0.000248494 0.000353323 27 1 0.000171919 -0.000034171 -0.000040623 28 6 -0.000919651 0.000491519 -0.000515975 29 1 0.000677324 -0.000205008 -0.000051176 30 1 0.000020686 -0.000074987 -0.000123962 31 6 0.000412000 -0.000063030 0.000754990 32 1 -0.000123519 0.000169431 -0.000532927 33 6 0.000298704 -0.000130189 0.000443032 34 6 0.000045671 -0.000399673 -0.000550553 35 1 -0.000610176 -0.000100357 0.000464160 36 1 -0.000013075 0.000008703 -0.000220678 37 1 0.000503934 0.000484276 0.000367327 38 6 -0.000086814 0.000204040 -0.000049146 39 1 0.000015657 -0.000121898 -0.000013750 40 1 -0.000024932 0.000128363 -0.000100379 41 6 0.000085181 -0.000087082 0.000118538 42 1 -0.000034115 0.000043787 0.000023884 43 1 -0.000034247 0.000164916 -0.000095631 44 6 0.000068098 -0.000152086 0.000067680 45 6 -0.000001491 -0.000008987 -0.000004243 46 1 0.000005440 0.000013506 0.000005389 47 6 0.000041395 -0.000187189 0.000060522 48 1 0.000117928 0.000079894 -0.000037466 49 1 -0.000046227 0.000089187 0.000029089 50 1 -0.000044364 -0.000030046 -0.000027423 51 6 -0.000143144 -0.000098373 0.000002214 52 1 0.000094572 0.000078472 0.000039470 53 1 0.000049813 0.000064826 -0.000034345 54 17 -0.000595965 -0.000222704 -0.000048137 55 7 0.001732798 -0.000491325 0.000224180 56 1 -0.000717951 -0.000197236 -0.000531923 57 1 -0.000330955 0.000129592 0.000265774 58 1 -0.000338963 0.000480083 0.000021410 59 1 -0.000451849 -0.000545709 -0.000048780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732798 RMS 0.000371272 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 = 0.17855 NET REACTION COORDINATE UP TO THIS POINT = 32.36643 # 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 2.478584 1.211741 -0.589873 2 6 0 1.610197 -0.138763 -0.570826 3 6 0 1.961444 -0.912455 0.647288 4 6 0 1.609288 -0.252968 1.927117 5 6 0 2.482606 1.041929 1.975693 6 6 0 2.237190 1.915110 0.756690 7 1 0 0.600338 0.254965 -0.412837 8 1 0 0.565154 0.062086 1.947804 9 1 0 1.818075 -0.883961 2.790925 10 1 0 2.213580 1.570763 2.894170 11 1 0 3.539601 0.772834 2.071829 12 1 0 1.201250 2.273313 0.781822 13 6 0 1.929646 2.111202 -1.703617 14 1 0 2.351066 3.110195 -1.569737 15 1 0 2.211535 1.760774 -2.699522 16 1 0 0.839591 2.197819 -1.658345 17 6 0 3.967357 0.973822 -0.847613 18 1 0 4.132746 0.417719 -1.774143 19 1 0 4.460377 1.942206 -0.954960 20 1 0 4.475687 0.443750 -0.040579 21 6 0 3.114166 -1.850596 0.708052 22 1 0 2.918107 -2.670536 1.402424 23 1 0 3.428442 -2.247368 -0.253588 24 1 0 3.960673 -1.299062 1.137505 25 6 0 1.592381 -0.951278 -1.857437 26 1 0 1.432304 -0.296927 -2.715254 27 1 0 2.544775 -1.461835 -2.031147 28 6 0 0.432238 -1.973784 -1.794374 29 1 0 -0.515522 -1.432142 -1.825330 30 1 0 0.470805 -2.614555 -2.680290 31 6 0 -0.076229 -2.487951 0.618663 32 1 0 0.117440 -3.149472 1.461794 33 6 0 0.547161 -2.808756 -0.555200 34 6 0 1.365412 -4.057488 -0.667872 35 1 0 2.266783 -3.916560 -1.268924 36 1 0 1.637837 -4.478816 0.300611 37 1 0 0.765182 -4.810409 -1.191553 38 6 0 -1.197622 -1.513013 0.807395 39 1 0 -1.218402 -1.182492 1.850293 40 1 0 -1.067826 -0.619320 0.192945 41 6 0 -2.586854 -2.100331 0.456174 42 1 0 -2.579119 -2.438355 -0.584139 43 1 0 -2.789779 -2.977180 1.079217 44 6 0 -3.642409 -1.035990 0.658983 45 6 0 -3.929431 -0.213591 -0.361649 46 1 0 -3.434969 -0.387531 -1.316470 47 6 0 -4.230258 -0.954535 2.036588 48 1 0 -4.856701 -1.830731 2.232077 49 1 0 -3.445461 -0.957248 2.799463 50 1 0 -4.839458 -0.066478 2.196700 51 6 0 -4.816097 0.977436 -0.334765 52 1 0 -5.463623 1.025972 -1.209855 53 1 0 -5.425794 1.050702 0.562600 54 17 0 -3.814075 2.495406 -0.396537 55 7 0 3.504388 5.169420 -0.242444 56 1 0 4.123722 5.466731 0.505020 57 1 0 3.948916 5.450615 -1.111427 58 1 0 2.660211 5.730014 -0.158100 59 1 0 2.866047 2.810819 0.785384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2552291 0.1616807 0.1184426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.5725174479 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000215 0.000014 -0.000027 Rot= 1.000000 0.000009 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) = -1298.97499602 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12477272D+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 -0.000304324 -0.000408391 0.000123767 2 6 0.000502058 -0.000591664 0.000323516 3 6 -0.000279936 0.000304514 -0.000612372 4 6 -0.000002887 0.000515281 -0.000932395 5 6 0.000685261 -0.000118705 -0.000055532 6 6 0.000401996 -0.000757443 0.000194476 7 1 -0.000250669 0.000184301 0.000087616 8 1 -0.000462595 -0.000042451 -0.000097180 9 1 0.000139028 -0.000816900 0.001143997 10 1 -0.000013277 0.000057949 -0.000044877 11 1 -0.000265215 0.000206382 -0.000040705 12 1 -0.000724653 0.000340052 -0.000076344 13 6 -0.000383673 -0.000616914 -0.000529854 14 1 0.000520749 0.000766246 0.000079039 15 1 -0.000211220 -0.000032721 0.000198470 16 1 0.000126780 0.000014344 0.000008098 17 6 -0.000442193 -0.000539670 -0.000037016 18 1 0.000041521 0.000038147 -0.000059194 19 1 0.000389748 0.000602961 -0.000105512 20 1 0.000160351 -0.000117121 0.000300530 21 6 0.000021730 -0.000073976 0.000081747 22 1 -0.000021881 0.000131901 -0.000159540 23 1 -0.000050542 0.000136177 0.000167466 24 1 -0.000045509 -0.000022758 -0.000059809 25 6 0.000504761 -0.000243993 0.000114210 26 1 -0.000127360 0.000141609 -0.000197779 27 1 -0.000357992 0.000120620 0.000109398 28 6 0.000504228 -0.000263413 0.000063538 29 1 -0.000261436 0.000013894 0.000063427 30 1 -0.000023038 0.000152833 0.000098107 31 6 -0.000165100 0.000800768 -0.000593075 32 1 0.000167996 -0.000473801 0.000735221 33 6 -0.000060895 0.000230635 -0.000239115 34 6 -0.000263790 0.000457295 0.000202461 35 1 0.000504168 0.000011972 -0.000415303 36 1 -0.000003388 -0.000020907 0.000313714 37 1 -0.000276246 -0.000328810 -0.000298505 38 6 0.000234907 0.000092196 0.000095456 39 1 0.000023379 0.000046254 0.000069663 40 1 0.000003106 0.000060655 -0.000017596 41 6 0.000084620 0.000159583 -0.000046395 42 1 -0.000040342 -0.000083387 -0.000109495 43 1 0.000005690 -0.000218027 0.000113388 44 6 -0.000109086 0.000075208 0.000000874 45 6 -0.000076131 0.000009577 0.000005011 46 1 -0.000030287 0.000022692 0.000027769 47 6 0.000191411 0.000031621 -0.000421862 48 1 -0.000310416 -0.000532581 0.000051005 49 1 0.000444950 0.000008920 0.000371127 50 1 -0.000263337 0.000425782 -0.000011555 51 6 -0.000002463 -0.000111929 -0.000022104 52 1 -0.000000683 -0.000009609 0.000000242 53 1 -0.000003973 -0.000004961 0.000013034 54 17 -0.000484236 -0.000132022 -0.000027783 55 7 -0.000673063 0.001444405 -0.000546997 56 1 -0.000336895 -0.000138943 -0.000430266 57 1 -0.000236825 -0.000259004 0.000929058 58 1 0.001582896 -0.001128622 0.000034186 59 1 0.000324223 0.000483946 0.000068545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582896 RMS 0.000368480 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 = 0.17252 NET REACTION COORDINATE UP TO THIS POINT = 32.53896 # 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 2.478184 1.210463 -0.589558 2 6 0 1.610235 -0.140655 -0.570428 3 6 0 1.960561 -0.912169 0.645945 4 6 0 1.606635 -0.253512 1.926098 5 6 0 2.483327 1.040464 1.976531 6 6 0 2.239090 1.914555 0.757355 7 1 0 0.600314 0.255180 -0.412818 8 1 0 0.561372 0.061982 1.942278 9 1 0 1.809420 -0.888664 2.794223 10 1 0 2.212489 1.570091 2.894133 11 1 0 3.540052 0.771851 2.074733 12 1 0 1.202047 2.278080 0.781096 13 6 0 1.930345 2.111278 -1.704018 14 1 0 2.364466 3.108436 -1.573574 15 1 0 2.203183 1.755761 -2.699850 16 1 0 0.842072 2.206367 -1.652516 17 6 0 3.967386 0.972581 -0.846430 18 1 0 4.136544 0.417353 -1.772924 19 1 0 4.462657 1.941570 -0.953449 20 1 0 4.474047 0.443029 -0.037147 21 6 0 3.113405 -1.849558 0.707601 22 1 0 2.915400 -2.669023 1.400237 23 1 0 3.428427 -2.245537 -0.253093 24 1 0 3.959455 -1.299274 1.137192 25 6 0 1.593442 -0.951589 -1.857601 26 1 0 1.433127 -0.296795 -2.715849 27 1 0 2.543967 -1.463123 -2.029855 28 6 0 0.432660 -1.972757 -1.794920 29 1 0 -0.516200 -1.431121 -1.823802 30 1 0 0.469720 -2.611199 -2.681582 31 6 0 -0.074233 -2.484223 0.619078 32 1 0 0.123964 -3.144425 1.466495 33 6 0 0.547467 -2.806865 -0.555977 34 6 0 1.365131 -4.055964 -0.668227 35 1 0 2.264628 -3.917405 -1.276110 36 1 0 1.641763 -4.473658 0.301747 37 1 0 0.761206 -4.811625 -1.187130 38 6 0 -1.196836 -1.510399 0.808388 39 1 0 -1.218554 -1.181022 1.851811 40 1 0 -1.068782 -0.615049 0.194990 41 6 0 -2.585733 -2.099703 0.456143 42 1 0 -2.577378 -2.437625 -0.584514 43 1 0 -2.787013 -2.977874 1.078735 44 6 0 -3.643039 -1.036656 0.659036 45 6 0 -3.930602 -0.214340 -0.361372 46 1 0 -3.436144 -0.387678 -1.316298 47 6 0 -4.230719 -0.955801 2.036699 48 1 0 -4.824868 -1.853245 2.245463 49 1 0 -3.444217 -0.917661 2.799187 50 1 0 -4.873162 -0.087445 2.184483 51 6 0 -4.817786 0.976184 -0.334500 52 1 0 -5.465767 1.024282 -1.209331 53 1 0 -5.427321 1.049211 0.562974 54 17 0 -3.816659 2.494800 -0.396688 55 7 0 3.510050 5.169594 -0.244709 56 1 0 4.131000 5.458826 0.503109 57 1 0 3.945923 5.466769 -1.109441 58 1 0 2.663258 5.710837 -0.142243 59 1 0 2.871718 2.809761 0.786672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2553692 0.1615886 0.1184259 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.6566038833 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000061 0.000002 0.000164 Rot= 1.000000 -0.000015 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) = -1298.97499376 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 0.12526985D+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 0.000266102 0.000103476 -0.000304894 2 6 -0.000155068 0.001092428 -0.000551565 3 6 -0.000213324 -0.000503925 0.000606228 4 6 0.000086982 -0.000565926 0.001064323 5 6 -0.000449875 -0.000116460 0.000108617 6 6 -0.000459389 0.000513601 0.000067810 7 1 0.000096003 -0.000114835 -0.000072332 8 1 0.000397109 0.000069087 0.000058034 9 1 -0.000106091 0.001006224 -0.001381398 10 1 0.000062419 -0.000008846 -0.000033470 11 1 -0.000265077 0.000002611 -0.000123551 12 1 0.000885133 -0.000408843 0.000160512 13 6 0.000933957 0.000612206 0.000608380 14 1 -0.000492267 -0.000822441 -0.000250371 15 1 0.000041694 -0.000118146 -0.000168486 16 1 -0.000349704 0.000233269 0.000042125 17 6 0.000348356 0.000077693 0.000149346 18 1 -0.000189751 -0.000105114 0.000050890 19 1 -0.000242845 -0.000153535 0.000111512 20 1 0.000069018 0.000015654 -0.000124127 21 6 -0.000228071 0.000110215 -0.000066180 22 1 -0.000002885 -0.000421652 0.000328529 23 1 0.000087380 -0.000152046 -0.000418068 24 1 0.000300071 0.000254393 0.000261212 25 6 -0.000511399 0.000348693 -0.000015678 26 1 0.000080829 -0.000117525 0.000179230 27 1 0.000431579 -0.000186334 -0.000137917 28 6 -0.000536528 0.000333464 0.000291991 29 1 0.000327113 -0.000067928 -0.000052122 30 1 0.000018821 -0.000338211 -0.000188400 31 6 0.000546282 -0.000338436 0.000622417 32 1 -0.000352640 0.000732243 -0.001098068 33 6 -0.000138924 -0.000109316 0.000366354 34 6 0.000244919 -0.000216216 -0.000331735 35 1 -0.000473373 -0.000140602 0.000402434 36 1 -0.000079565 0.000105304 -0.000377552 37 1 0.000283462 0.000364331 0.000247822 38 6 0.000015804 0.000135477 -0.000016339 39 1 0.000032616 -0.000046775 -0.000074717 40 1 0.000044935 -0.000270283 0.000105046 41 6 0.000253290 0.000075936 0.000087219 42 1 -0.000012107 0.000041751 0.000054126 43 1 0.000016951 0.000108339 -0.000035798 44 6 0.000002493 -0.000117461 0.000162507 45 6 -0.000109703 0.000055702 -0.000141685 46 1 -0.000006425 0.000000636 0.000032553 47 6 -0.000301554 -0.000129889 0.000303015 48 1 0.000254814 0.000478646 0.000001383 49 1 -0.000281912 -0.000081834 -0.000286026 50 1 0.000380562 -0.000443724 -0.000054467 51 6 -0.000111624 -0.000051830 -0.000065992 52 1 0.000047739 0.000001367 -0.000005674 53 1 0.000017044 0.000037725 0.000011483 54 17 -0.000504593 -0.000197817 -0.000011597 55 7 0.002891589 -0.002661837 0.000805796 56 1 0.000172397 -0.000032617 0.000201094 57 1 0.000298673 0.000532370 -0.001100026 58 1 -0.003047736 0.002087227 0.000086058 59 1 -0.000313702 -0.000489662 -0.000089810 ------------------------------------------------------------------- Cartesian Forces: Max 0.003047736 RMS 0.000538436 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 = 0.17676 NET REACTION COORDINATE UP TO THIS POINT = 32.71572 # 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 2.479113 1.210375 -0.590185 2 6 0 1.610549 -0.136844 -0.572614 3 6 0 1.958525 -0.913075 0.646231 4 6 0 1.606933 -0.252894 1.925994 5 6 0 2.482452 1.040588 1.974850 6 6 0 2.237863 1.913830 0.756789 7 1 0 0.599884 0.258093 -0.416848 8 1 0 0.562690 0.063786 1.944607 9 1 0 1.813394 -0.884640 2.790396 10 1 0 2.214476 1.570899 2.892767 11 1 0 3.538177 0.771828 2.069370 12 1 0 1.202192 2.273963 0.782202 13 6 0 1.932983 2.112079 -1.704004 14 1 0 2.387377 3.099982 -1.594126 15 1 0 2.180114 1.739788 -2.700930 16 1 0 0.846895 2.232791 -1.634547 17 6 0 3.968316 0.971228 -0.846334 18 1 0 4.133633 0.418113 -1.774752 19 1 0 4.464347 1.940184 -0.949602 20 1 0 4.475472 0.437083 -0.040101 21 6 0 3.112057 -1.850217 0.708898 22 1 0 2.917299 -2.669640 1.405667 23 1 0 3.426113 -2.248933 -0.252407 24 1 0 3.958263 -1.295821 1.137520 25 6 0 1.593375 -0.950918 -1.858175 26 1 0 1.433548 -0.298276 -2.717776 27 1 0 2.545688 -1.462551 -2.030580 28 6 0 0.432399 -1.972623 -1.794101 29 1 0 -0.515128 -1.430316 -1.825687 30 1 0 0.469833 -2.614908 -2.679639 31 6 0 -0.073136 -2.481793 0.619795 32 1 0 0.120427 -3.142207 1.463021 33 6 0 0.547365 -2.805862 -0.555166 34 6 0 1.363633 -4.055433 -0.669349 35 1 0 2.261328 -3.919578 -1.278662 36 1 0 1.642020 -4.472825 0.299155 37 1 0 0.757796 -4.809468 -1.186124 38 6 0 -1.194885 -1.507996 0.808952 39 1 0 -1.216203 -1.178399 1.852171 40 1 0 -1.065308 -0.614176 0.195465 41 6 0 -2.583154 -2.098273 0.457091 42 1 0 -2.574893 -2.437049 -0.583275 43 1 0 -2.782606 -2.976561 1.080373 44 6 0 -3.643200 -1.037207 0.659405 45 6 0 -3.931582 -0.215257 -0.361302 46 1 0 -3.436187 -0.388431 -1.315842 47 6 0 -4.229914 -0.956786 2.037310 48 1 0 -4.803624 -1.863616 2.257462 49 1 0 -3.442325 -0.894412 2.796268 50 1 0 -4.888988 -0.101482 2.178523 51 6 0 -4.819397 0.974870 -0.335245 52 1 0 -5.466611 1.022333 -1.210660 53 1 0 -5.429231 1.048129 0.561971 54 17 0 -3.819020 2.493880 -0.397222 55 7 0 3.512730 5.165845 -0.243388 56 1 0 4.130244 5.437424 0.515605 57 1 0 3.957382 5.487118 -1.099130 58 1 0 2.665092 5.719988 -0.137437 59 1 0 2.868538 2.808867 0.785735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2555039 0.1615445 0.1184341 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.8189378100 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000159 0.000046 0.000068 Rot= 1.000000 -0.000019 -0.000006 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) = -1298.97500163 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 0.12530657D+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 0.000028275 0.000439941 0.000044135 2 6 -0.000226023 -0.000995583 0.000520395 3 6 -0.000446426 0.000297297 -0.000579729 4 6 -0.000255747 0.000695868 -0.000723813 5 6 -0.000230237 -0.000003206 0.000108425 6 6 0.000444515 -0.000033742 -0.000314522 7 1 0.000172260 -0.000085796 0.000082436 8 1 -0.000060036 -0.000044117 0.000061904 9 1 0.000080842 -0.000633167 0.000895585 10 1 -0.000017254 -0.000069744 0.000056636 11 1 0.000571260 -0.000190833 0.000181889 12 1 -0.000487013 0.000207058 -0.000132754 13 6 -0.000482873 -0.000380487 -0.000200018 14 1 0.000267167 0.000511550 0.000246203 15 1 0.000017804 0.000114382 0.000102682 16 1 0.000421772 -0.000242393 -0.000094256 17 6 0.000162806 0.000009923 0.000080239 18 1 0.000122023 0.000059604 -0.000014178 19 1 -0.000130574 -0.000259233 -0.000035868 20 1 -0.000155281 0.000111537 -0.000145174 21 6 0.000366614 -0.000380861 0.000361542 22 1 0.000048300 0.000600628 -0.000542455 23 1 0.000001701 0.000214293 0.000405110 24 1 -0.000443322 -0.000413318 -0.000364290 25 6 0.000448517 -0.000298404 -0.000249945 26 1 -0.000061856 -0.000065455 0.000053579 27 1 -0.000483231 0.000200193 0.000125080 28 6 0.000236907 -0.000119763 -0.000666519 29 1 -0.000176489 0.000029680 0.000088457 30 1 0.000032269 0.000405549 0.000345341 31 6 0.000081555 0.000739534 -0.000829575 32 1 0.000359223 -0.000759900 0.001039286 33 6 0.000105198 0.000277091 -0.000135241 34 6 -0.000051062 0.000136045 0.000069786 35 1 0.000007371 0.000151048 -0.000002803 36 1 0.000033147 -0.000177610 0.000226125 37 1 -0.000118307 -0.000142189 -0.000051695 38 6 -0.000135460 -0.000007695 0.000106467 39 1 0.000001365 -0.000019918 -0.000007151 40 1 -0.000084096 0.000316192 -0.000222153 41 6 -0.000026968 0.000030118 0.000144564 42 1 0.000027286 0.000056644 0.000030697 43 1 -0.000037333 0.000177467 -0.000108229 44 6 0.000142005 -0.000213302 -0.000001199 45 6 0.000010103 -0.000109400 -0.000026613 46 1 -0.000031884 0.000039576 0.000056465 47 6 0.000282793 -0.000162860 -0.000015849 48 1 -0.000077134 0.000014325 -0.000079587 49 1 0.000004301 -0.000059146 0.000078423 50 1 -0.000123021 0.000213155 0.000068160 51 6 -0.000102563 -0.000109223 -0.000082141 52 1 0.000011892 0.000013915 0.000015019 53 1 -0.000020742 0.000011421 0.000009559 54 17 -0.000474180 -0.000195265 -0.000011846 55 7 -0.001081854 0.002490492 -0.000640946 56 1 -0.000461428 -0.000146342 -0.000403715 57 1 -0.000563492 -0.000673241 0.001171955 58 1 0.002462937 -0.001749893 -0.000120096 59 1 0.000093673 0.000177558 0.000026217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490492 RMS 0.000436492 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 = 0.17031 NET REACTION COORDINATE UP TO THIS POINT = 32.88603 # 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 2.480689 1.210076 -0.590126 2 6 0 1.609173 -0.138337 -0.572295 3 6 0 1.954490 -0.913740 0.645649 4 6 0 1.604384 -0.250957 1.925524 5 6 0 2.482497 1.039814 1.975787 6 6 0 2.241120 1.914177 0.756526 7 1 0 0.599487 0.258497 -0.417051 8 1 0 0.560832 0.068140 1.944533 9 1 0 1.807636 -0.885007 2.791418 10 1 0 2.214045 1.570337 2.893469 11 1 0 3.538520 0.768306 2.072872 12 1 0 1.205469 2.277316 0.780435 13 6 0 1.935646 2.112454 -1.703343 14 1 0 2.390910 3.100931 -1.589851 15 1 0 2.184229 1.742348 -2.700439 16 1 0 0.850031 2.232052 -1.635242 17 6 0 3.969461 0.968381 -0.847034 18 1 0 4.135183 0.413341 -1.774197 19 1 0 4.465299 1.936221 -0.953100 20 1 0 4.476059 0.436286 -0.040122 21 6 0 3.108544 -1.851118 0.709044 22 1 0 2.912152 -2.669694 1.403433 23 1 0 3.423667 -2.248885 -0.251293 24 1 0 3.954242 -1.298675 1.137006 25 6 0 1.592879 -0.950703 -1.858851 26 1 0 1.433740 -0.297614 -2.717910 27 1 0 2.543739 -1.462956 -2.030330 28 6 0 0.431718 -1.971169 -1.796265 29 1 0 -0.516114 -1.428926 -1.825894 30 1 0 0.469440 -2.611487 -2.681737 31 6 0 -0.069517 -2.475389 0.619638 32 1 0 0.129158 -3.133378 1.466885 33 6 0 0.547860 -2.802917 -0.556580 34 6 0 1.363649 -4.052924 -0.668099 35 1 0 2.259542 -3.917411 -1.279636 36 1 0 1.644047 -4.468201 0.301050 37 1 0 0.756545 -4.808877 -1.181206 38 6 0 -1.193825 -1.503803 0.808086 39 1 0 -1.214906 -1.172691 1.850666 40 1 0 -1.067871 -0.609871 0.192467 41 6 0 -2.580864 -2.097257 0.457862 42 1 0 -2.572255 -2.435802 -0.582428 43 1 0 -2.779385 -2.975095 1.081155 44 6 0 -3.642065 -1.038037 0.660202 45 6 0 -3.933157 -0.217601 -0.361206 46 1 0 -3.438202 -0.390584 -1.315799 47 6 0 -4.228288 -0.957732 2.038278 48 1 0 -4.808960 -1.859858 2.254594 49 1 0 -3.441936 -0.904253 2.797890 50 1 0 -4.881021 -0.098558 2.182318 51 6 0 -4.823311 0.970985 -0.336125 52 1 0 -5.469613 1.017137 -1.212312 53 1 0 -5.434447 1.043585 0.560416 54 17 0 -3.825118 2.491381 -0.397138 55 7 0 3.524483 5.166515 -0.242463 56 1 0 4.143480 5.436966 0.514396 57 1 0 3.964551 5.483155 -1.099182 58 1 0 2.678618 5.713372 -0.132909 59 1 0 2.874103 2.807928 0.785876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2557367 0.1613629 0.1183986 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.0320673339 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000234 0.000029 0.000051 Rot= 1.000000 0.000003 0.000002 0.000038 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97505846 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12698910D+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 -0.000096426 -0.000410962 0.000016858 2 6 0.000204556 0.000388656 -0.000229038 3 6 -0.000159377 -0.000084822 -0.000023154 4 6 -0.000173479 -0.000281062 0.000156606 5 6 0.000359702 0.000028611 -0.000087573 6 6 0.000066402 -0.000086464 0.000130144 7 1 0.000014288 0.000035010 -0.000022866 8 1 -0.000034496 -0.000065733 -0.000069970 9 1 -0.000020708 0.000117998 -0.000070333 10 1 0.000024691 0.000018565 -0.000001825 11 1 -0.000146525 0.000077157 -0.000012463 12 1 0.000065490 -0.000008554 0.000006702 13 6 0.000147394 0.000279756 -0.000009542 14 1 -0.000178815 -0.000143630 0.000006756 15 1 0.000109619 0.000054429 -0.000037248 16 1 0.000015995 -0.000058101 -0.000058456 17 6 -0.000275484 -0.000145199 -0.000116686 18 1 -0.000043428 0.000011276 -0.000041851 19 1 0.000174142 0.000219187 -0.000010134 20 1 0.000088584 -0.000114590 0.000238663 21 6 -0.000272842 0.000300703 -0.000139880 22 1 -0.000045988 -0.000305138 0.000263068 23 1 0.000029231 -0.000050727 -0.000202980 24 1 0.000205650 0.000148767 0.000165225 25 6 -0.000011377 0.000216571 0.000112211 26 1 -0.000016410 0.000080716 -0.000067498 27 1 0.000159324 -0.000069021 -0.000020282 28 6 -0.000187061 0.000064121 0.000143463 29 1 -0.000026980 0.000012727 -0.000052543 30 1 -0.000026582 -0.000183256 -0.000148121 31 6 0.000443055 0.000064203 0.000313976 32 1 -0.000102550 0.000195078 -0.000368701 33 6 -0.000096881 -0.000100753 0.000248780 34 6 -0.000179461 0.000066413 0.000025921 35 1 0.000177421 -0.000030423 -0.000111336 36 1 -0.000018949 -0.000008700 0.000066972 37 1 -0.000012533 0.000034498 -0.000043288 38 6 0.000037494 0.000276948 -0.000135136 39 1 -0.000015621 0.000028683 0.000046561 40 1 0.000001541 -0.000143073 0.000128888 41 6 0.000067956 0.000165662 -0.000064321 42 1 -0.000020048 -0.000041756 -0.000045795 43 1 0.000017694 -0.000116011 0.000085254 44 6 -0.000092842 0.000145985 -0.000179622 45 6 -0.000046725 -0.000157242 0.000218505 46 1 0.000028929 -0.000003807 -0.000052581 47 6 0.000195940 0.000097408 -0.000435683 48 1 -0.000388164 -0.000582455 0.000050776 49 1 0.000476761 -0.000019701 0.000381761 50 1 -0.000272260 0.000497232 0.000039250 51 6 -0.000078120 -0.000158611 0.000032491 52 1 0.000025338 0.000009176 0.000032535 53 1 0.000035474 -0.000034033 -0.000038499 54 17 -0.000479913 -0.000148310 -0.000032173 55 7 0.000983554 -0.000861192 0.000406467 56 1 0.000062406 0.000022277 -0.000022692 57 1 0.000273851 0.000146118 -0.000480851 58 1 -0.000982817 0.000606494 0.000098767 59 1 0.000010379 0.000002900 0.000016517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983554 RMS 0.000215729 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 = 0.16640 NET REACTION COORDINATE UP TO THIS POINT = 33.05243 # 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 2.480822 1.208769 -0.590472 2 6 0 1.609809 -0.135207 -0.574024 3 6 0 1.951931 -0.914435 0.645210 4 6 0 1.601053 -0.251931 1.925057 5 6 0 2.483559 1.038036 1.975333 6 6 0 2.243619 1.913365 0.756971 7 1 0 0.599959 0.262083 -0.419473 8 1 0 0.557625 0.069452 1.940925 9 1 0 1.801701 -0.884551 2.791316 10 1 0 2.215898 1.568929 2.893207 11 1 0 3.538062 0.765509 2.072506 12 1 0 1.209462 2.280403 0.781914 13 6 0 1.937598 2.114272 -1.704027 14 1 0 2.369276 3.109738 -1.571711 15 1 0 2.213683 1.760692 -2.700169 16 1 0 0.848523 2.210575 -1.656276 17 6 0 3.969633 0.966996 -0.846573 18 1 0 4.135349 0.409475 -1.772417 19 1 0 4.468667 1.934579 -0.954471 20 1 0 4.474786 0.435583 -0.036645 21 6 0 3.106809 -1.850401 0.709447 22 1 0 2.913347 -2.668133 1.408522 23 1 0 3.420085 -2.251348 -0.251176 24 1 0 3.953452 -1.294499 1.134544 25 6 0 1.592027 -0.948100 -1.860202 26 1 0 1.430879 -0.294122 -2.718882 27 1 0 2.543981 -1.459392 -2.033722 28 6 0 0.431056 -1.970740 -1.796399 29 1 0 -0.517090 -1.429423 -1.828048 30 1 0 0.469286 -2.613888 -2.681302 31 6 0 -0.065977 -2.470378 0.621947 32 1 0 0.132576 -3.126703 1.467645 33 6 0 0.548765 -2.801083 -0.555364 34 6 0 1.362657 -4.051911 -0.667748 35 1 0 2.258577 -3.919839 -1.282116 36 1 0 1.643850 -4.465506 0.302376 37 1 0 0.752882 -4.806885 -1.179199 38 6 0 -1.192723 -1.500516 0.808175 39 1 0 -1.216026 -1.167561 1.850355 40 1 0 -1.067134 -0.607745 0.192595 41 6 0 -2.578959 -2.096893 0.458066 42 1 0 -2.570585 -2.437246 -0.581873 43 1 0 -2.774646 -2.975044 1.083251 44 6 0 -3.641662 -1.038549 0.660309 45 6 0 -3.933739 -0.218917 -0.361059 46 1 0 -3.439084 -0.391776 -1.315939 47 6 0 -4.228452 -0.959150 2.038416 48 1 0 -4.832426 -1.851092 2.242035 49 1 0 -3.441873 -0.935001 2.801009 50 1 0 -4.860245 -0.084615 2.191238 51 6 0 -4.825002 0.968474 -0.335679 52 1 0 -5.471912 1.013522 -1.211386 53 1 0 -5.436191 1.039371 0.560900 54 17 0 -3.828304 2.490153 -0.397314 55 7 0 3.529068 5.163024 -0.241424 56 1 0 4.147490 5.441752 0.512484 57 1 0 3.977953 5.464724 -1.100475 58 1 0 2.686151 5.722639 -0.144634 59 1 0 2.879863 2.805309 0.786448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2559467 0.1612739 0.1184009 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.1138372355 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000153 0.000022 -0.000088 Rot= 1.000000 0.000010 0.000004 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) = -1298.97506867 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 0.13077040D+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 0.000300763 0.000918490 -0.000243633 2 6 -0.000375398 -0.000757306 0.000522646 3 6 -0.000485267 0.000024185 -0.000236614 4 6 -0.000056617 0.000925906 -0.000557566 5 6 -0.001017722 -0.000150750 0.000150455 6 6 0.000214367 0.000169962 -0.000150443 7 1 0.000086936 -0.000091994 0.000046915 8 1 0.000395534 -0.000002556 0.000111465 9 1 0.000076889 -0.000359571 0.000356392 10 1 0.000012059 -0.000042375 -0.000052497 11 1 0.000517230 -0.000289421 0.000043147 12 1 -0.000026527 -0.000046409 -0.000042186 13 6 -0.000023020 -0.000618412 0.000044668 14 1 0.000312365 0.000399692 0.000090987 15 1 -0.000125396 -0.000082543 0.000037032 16 1 0.000057520 0.000018748 0.000027405 17 6 0.000601673 0.000008294 0.000332745 18 1 0.000018287 0.000022591 0.000069515 19 1 -0.000445728 -0.000519486 0.000105477 20 1 -0.000121005 0.000279895 -0.000460168 21 6 0.000375732 -0.000476871 0.000409187 22 1 0.000114953 0.000584508 -0.000550414 23 1 -0.000001212 0.000173936 0.000376965 24 1 -0.000417375 -0.000355293 -0.000291740 25 6 0.000113556 -0.000117055 -0.000338564 26 1 0.000021977 -0.000120102 0.000110225 27 1 -0.000324370 0.000133529 0.000076172 28 6 0.000339941 -0.000191828 -0.000348455 29 1 -0.000104320 0.000035114 0.000102287 30 1 0.000052345 0.000391478 0.000438121 31 6 0.000039092 0.000778378 -0.001092986 32 1 0.000214269 -0.000613109 0.000857747 33 6 -0.000164925 0.000508972 -0.000186461 34 6 0.000448256 0.000030227 0.000138906 35 1 -0.000468926 0.000050187 0.000360572 36 1 -0.000037906 -0.000091014 -0.000290805 37 1 -0.000019030 -0.000018295 0.000072150 38 6 -0.000008160 -0.000148686 0.000261251 39 1 0.000050070 -0.000101322 -0.000062447 40 1 0.000005561 0.000355667 -0.000307677 41 6 0.000077755 -0.000198742 0.000220183 42 1 0.000016107 0.000068019 0.000087127 43 1 -0.000050985 0.000316144 -0.000216414 44 6 0.000260976 -0.000164125 0.000129865 45 6 0.000062326 -0.000086680 -0.000093189 46 1 0.000017698 0.000013525 0.000011692 47 6 -0.000117536 -0.000352387 0.000169209 48 1 0.000177820 0.000416134 -0.000002394 49 1 -0.000155236 -0.000017058 -0.000217387 50 1 0.000072133 -0.000142761 -0.000012307 51 6 -0.000118579 -0.000074580 0.000029037 52 1 0.000021360 0.000057623 -0.000028708 53 1 0.000046306 0.000082755 0.000023462 54 17 -0.000605397 -0.000264363 -0.000010369 55 7 -0.000670421 0.000996614 -0.000549791 56 1 0.000113748 0.000015101 0.000552921 57 1 -0.000389656 -0.000211709 0.000151377 58 1 0.001279670 -0.000869947 -0.000156570 59 1 -0.000184561 -0.000198926 -0.000017520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279670 RMS 0.000339966 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 = 0.18482 NET REACTION COORDINATE UP TO THIS POINT = 33.23724 # 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 2.482945 1.208372 -0.589946 2 6 0 1.608959 -0.137071 -0.573144 3 6 0 1.948656 -0.915715 0.645448 4 6 0 1.599692 -0.250346 1.925235 5 6 0 2.481497 1.036762 1.976263 6 6 0 2.243950 1.912247 0.757109 7 1 0 0.599680 0.261572 -0.419665 8 1 0 0.557307 0.071508 1.942578 9 1 0 1.798698 -0.885095 2.792149 10 1 0 2.215068 1.569036 2.893552 11 1 0 3.536523 0.761175 2.073749 12 1 0 1.209694 2.278509 0.780038 13 6 0 1.940954 2.111953 -1.703620 14 1 0 2.375492 3.107279 -1.571539 15 1 0 2.215449 1.757164 -2.699641 16 1 0 0.852055 2.210740 -1.654890 17 6 0 3.971477 0.965376 -0.845538 18 1 0 4.137369 0.407810 -1.771206 19 1 0 4.467827 1.932337 -0.954118 20 1 0 4.477180 0.436215 -0.036407 21 6 0 3.104727 -1.851033 0.710729 22 1 0 2.910393 -2.669459 1.406093 23 1 0 3.420464 -2.249524 -0.249282 24 1 0 3.949447 -1.296631 1.137773 25 6 0 1.592801 -0.947716 -1.860462 26 1 0 1.433210 -0.293173 -2.718526 27 1 0 2.543433 -1.460004 -2.033244 28 6 0 0.431395 -1.968183 -1.798131 29 1 0 -0.516512 -1.426054 -1.827950 30 1 0 0.469333 -2.609077 -2.683091 31 6 0 -0.063421 -2.463850 0.619964 32 1 0 0.138658 -3.118518 1.468854 33 6 0 0.548352 -2.797481 -0.558089 34 6 0 1.362167 -4.048552 -0.668493 35 1 0 2.257524 -3.915734 -1.280538 36 1 0 1.642220 -4.463861 0.300217 37 1 0 0.752578 -4.803392 -1.179968 38 6 0 -1.190890 -1.495832 0.807678 39 1 0 -1.213058 -1.163121 1.849600 40 1 0 -1.068503 -0.602417 0.190636 41 6 0 -2.575954 -2.095669 0.459263 42 1 0 -2.567213 -2.436265 -0.580457 43 1 0 -2.770759 -2.973275 1.084411 44 6 0 -3.640275 -1.039298 0.661155 45 6 0 -3.933501 -0.220295 -0.360289 46 1 0 -3.437410 -0.391483 -1.314940 47 6 0 -4.228499 -0.961117 2.038809 48 1 0 -4.849087 -1.842643 2.234750 49 1 0 -3.442557 -0.957599 2.802040 50 1 0 -4.844394 -0.076499 2.197929 51 6 0 -4.827929 0.965046 -0.334417 52 1 0 -5.475915 1.008835 -1.209440 53 1 0 -5.437943 1.035022 0.562936 54 17 0 -3.834708 2.488643 -0.397321 55 7 0 3.538798 5.162022 -0.243450 56 1 0 4.150366 5.446024 0.516250 57 1 0 3.991860 5.456065 -1.102927 58 1 0 2.693979 5.716892 -0.156973 59 1 0 2.879741 2.803737 0.787530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2562334 0.1611177 0.1183863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.5400698783 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000221 -0.000002 0.000015 Rot= 1.000000 0.000003 -0.000000 0.000034 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97510569 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 0.13180548D+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 -0.000209910 -0.000521142 0.000236704 2 6 0.000308093 0.000421263 -0.000163908 3 6 -0.000182254 -0.000169389 -0.000033421 4 6 -0.000183760 -0.000572370 0.000301384 5 6 0.000478755 0.000032641 -0.000066823 6 6 0.000227253 -0.000080488 -0.000025365 7 1 0.000053389 0.000047918 -0.000029016 8 1 -0.000199404 0.000077506 -0.000031703 9 1 0.000008490 0.000227378 -0.000310410 10 1 0.000001113 -0.000040764 0.000011537 11 1 -0.000176722 0.000186733 -0.000003413 12 1 -0.000139549 0.000070719 0.000013479 13 6 -0.000043705 0.000402894 -0.000026225 14 1 -0.000015548 -0.000087245 -0.000145442 15 1 -0.000064262 -0.000057201 -0.000005290 16 1 0.000122321 0.000057931 -0.000017362 17 6 -0.000278160 -0.000291509 -0.000125158 18 1 -0.000005488 -0.000031581 0.000029549 19 1 0.000223764 0.000439629 -0.000036761 20 1 0.000191027 -0.000239314 0.000268088 21 6 -0.000254460 0.000074392 -0.000175002 22 1 -0.000078579 -0.000234873 0.000201953 23 1 0.000056998 -0.000023998 -0.000126634 24 1 0.000209122 0.000165487 0.000119073 25 6 -0.000058288 0.000249245 0.000079252 26 1 -0.000012946 0.000033018 -0.000042030 27 1 0.000158882 -0.000063129 0.000024999 28 6 -0.000375196 0.000181119 -0.000221187 29 1 0.000000019 0.000045650 -0.000069308 30 1 -0.000020002 -0.000205404 -0.000162169 31 6 0.000561944 -0.000000170 0.000497938 32 1 -0.000123909 0.000093656 -0.000355056 33 6 0.000188719 -0.000191805 0.000468404 34 6 -0.000458246 0.000115433 0.000094642 35 1 0.000372708 0.000030095 -0.000353423 36 1 0.000033389 -0.000051088 0.000367382 37 1 -0.000056692 -0.000052372 -0.000149757 38 6 -0.000169882 0.000236403 -0.000291986 39 1 0.000001336 0.000031601 0.000077863 40 1 -0.000042642 -0.000143152 0.000119463 41 6 0.000053616 0.000124089 -0.000026186 42 1 -0.000011923 0.000011283 0.000004917 43 1 0.000025794 -0.000008618 0.000041259 44 6 0.000072234 -0.000124279 0.000095423 45 6 -0.000029289 0.000069589 -0.000152397 46 1 -0.000089866 0.000047062 0.000104018 47 6 0.000079987 -0.000045960 0.000061517 48 1 0.000061593 0.000036605 0.000004082 49 1 -0.000113974 0.000013792 -0.000068622 50 1 0.000039159 -0.000068789 -0.000016213 51 6 0.000052612 -0.000131263 -0.000048047 52 1 0.000023173 -0.000010731 0.000002181 53 1 -0.000023215 0.000014730 0.000042069 54 17 -0.000541038 -0.000154055 -0.000031287 55 7 0.001079691 0.000126139 0.000414280 56 1 -0.000600422 -0.000255714 -0.000969636 57 1 -0.000146520 -0.000036057 0.000560517 58 1 -0.000018159 0.000082343 -0.000014084 59 1 0.000038831 0.000146115 0.000051343 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079691 RMS 0.000222382 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 = 0.17006 NET REACTION COORDINATE UP TO THIS POINT = 33.40730 # 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 2.482693 1.207250 -0.589649 2 6 0 1.608992 -0.133471 -0.575468 3 6 0 1.944509 -0.916814 0.644189 4 6 0 1.596168 -0.251721 1.924412 5 6 0 2.482072 1.035200 1.976043 6 6 0 2.245864 1.911719 0.757775 7 1 0 0.599931 0.265676 -0.423206 8 1 0 0.554188 0.074121 1.941680 9 1 0 1.794910 -0.885204 2.790114 10 1 0 2.214396 1.565839 2.893923 11 1 0 3.535905 0.760274 2.075331 12 1 0 1.211834 2.280085 0.781094 13 6 0 1.943668 2.115050 -1.703887 14 1 0 2.397075 3.103154 -1.585715 15 1 0 2.199705 1.747778 -2.700361 16 1 0 0.857546 2.232774 -1.642375 17 6 0 3.971851 0.962832 -0.844106 18 1 0 4.138005 0.409652 -1.772424 19 1 0 4.472744 1.930579 -0.946463 20 1 0 4.475838 0.426705 -0.035978 21 6 0 3.101629 -1.851404 0.710966 22 1 0 2.908819 -2.669416 1.408977 23 1 0 3.418591 -2.251113 -0.248462 24 1 0 3.945912 -1.294500 1.137495 25 6 0 1.591992 -0.945398 -1.862286 26 1 0 1.432027 -0.292174 -2.721542 27 1 0 2.543256 -1.457851 -2.034047 28 6 0 0.430028 -1.967270 -1.799333 29 1 0 -0.518339 -1.425559 -1.830565 30 1 0 0.468591 -2.611388 -2.682996 31 6 0 -0.057436 -2.457413 0.623677 32 1 0 0.145193 -3.111026 1.470709 33 6 0 0.550794 -2.794565 -0.555865 34 6 0 1.361160 -4.047133 -0.667553 35 1 0 2.254387 -3.919105 -1.287813 36 1 0 1.645711 -4.458610 0.302770 37 1 0 0.746228 -4.801680 -1.174145 38 6 0 -1.190201 -1.492363 0.807279 39 1 0 -1.214616 -1.157085 1.848701 40 1 0 -1.069540 -0.599691 0.189718 41 6 0 -2.573687 -2.095392 0.458726 42 1 0 -2.564633 -2.436042 -0.580868 43 1 0 -2.766618 -2.972886 1.084725 44 6 0 -3.639007 -1.040522 0.661081 45 6 0 -3.933909 -0.221753 -0.360143 46 1 0 -3.438811 -0.391731 -1.315067 47 6 0 -4.227588 -0.963292 2.038688 48 1 0 -4.862201 -1.835930 2.227104 49 1 0 -3.443956 -0.978363 2.803009 50 1 0 -4.829440 -0.070728 2.203703 51 6 0 -4.830092 0.961875 -0.333464 52 1 0 -5.479513 1.003860 -1.207556 53 1 0 -5.439402 1.030519 0.564666 54 17 0 -3.839648 2.487148 -0.397864 55 7 0 3.547107 5.159096 -0.243025 56 1 0 4.161918 5.448415 0.508686 57 1 0 3.997474 5.446907 -1.104744 58 1 0 2.703761 5.716353 -0.156877 59 1 0 2.882756 2.802866 0.789502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2564588 0.1610056 0.1183786 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.6708551705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000169 0.000015 -0.000024 Rot= 1.000000 0.000005 -0.000009 0.000036 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97511556 A.U. after 11 cycles NFock= 11 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 0.13031253D+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 0.000614031 0.000945982 -0.000386387 2 6 -0.000238152 -0.000635210 0.000338469 3 6 -0.000488007 -0.000212900 -0.000203923 4 6 -0.000010805 0.001132859 -0.000670559 5 6 -0.000882065 -0.000331073 0.000181814 6 6 -0.000104037 0.000294101 -0.000097822 7 1 -0.000194412 0.000004338 0.000052341 8 1 0.000370771 -0.000125538 0.000018200 9 1 0.000048354 -0.000495518 0.000554912 10 1 0.000005339 0.000107687 -0.000030519 11 1 0.000446872 -0.000265835 -0.000054411 12 1 0.000118662 -0.000086755 0.000046363 13 6 0.000383591 -0.000479925 0.000324018 14 1 -0.000030144 0.000088213 0.000188605 15 1 -0.000042434 0.000037926 0.000017304 16 1 -0.000048242 0.000000674 -0.000066023 17 6 0.000741424 0.000255335 0.000442144 18 1 0.000035150 -0.000008600 0.000038848 19 1 -0.000527798 -0.000819704 0.000105381 20 1 -0.000382303 0.000402480 -0.000643857 21 6 0.000133601 -0.000131126 0.000364718 22 1 -0.000001651 0.000305202 -0.000336193 23 1 -0.000012499 0.000010071 0.000038862 24 1 -0.000140894 -0.000125067 -0.000126478 25 6 -0.000126534 -0.000183641 -0.000166518 26 1 0.000031293 -0.000074803 0.000104990 27 1 -0.000133963 0.000034948 -0.000016514 28 6 0.000304515 -0.000189251 0.000393952 29 1 0.000144098 -0.000111131 0.000096850 30 1 0.000032873 0.000228726 0.000302224 31 6 -0.000377668 0.001004736 -0.001149277 32 1 0.000122238 -0.000461655 0.000838650 33 6 -0.000386014 0.000597643 -0.000788065 34 6 0.000825622 -0.000034097 -0.000075499 35 1 -0.000769525 -0.000029321 0.000653245 36 1 -0.000069463 -0.000052248 -0.000506686 37 1 0.000064373 0.000084072 0.000198879 38 6 0.000465466 -0.000058188 0.000340880 39 1 -0.000000651 -0.000097003 -0.000100839 40 1 0.000103841 0.000053263 -0.000126699 41 6 0.000274801 -0.000082290 0.000099306 42 1 -0.000012526 -0.000044930 -0.000038067 43 1 -0.000016325 -0.000015884 -0.000040315 44 6 -0.000006660 0.000036564 0.000028691 45 6 -0.000020817 -0.000021853 0.000081821 46 1 0.000082528 -0.000045706 -0.000102006 47 6 0.000025131 -0.000141916 -0.000237413 48 1 -0.000109030 -0.000219777 0.000034575 49 1 0.000293485 0.000048290 0.000185516 50 1 -0.000177827 0.000224821 -0.000007673 51 6 -0.000164006 -0.000047496 0.000086489 52 1 0.000053114 0.000039409 -0.000002356 53 1 0.000041993 0.000054246 -0.000029787 54 17 -0.000579315 -0.000178212 -0.000041526 55 7 -0.000262798 -0.000394639 -0.000420282 56 1 0.000578328 0.000188493 0.000976052 57 1 0.000047684 0.000142311 -0.000511829 58 1 -0.000014425 -0.000002405 -0.000053141 59 1 -0.000058189 -0.000118695 -0.000103439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149277 RMS 0.000336611 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 = 0.18127 NET REACTION COORDINATE UP TO THIS POINT = 33.58857 # 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 2.486156 1.208111 -0.589267 2 6 0 1.606443 -0.133928 -0.575360 3 6 0 1.938400 -0.917830 0.643350 4 6 0 1.592919 -0.248685 1.923481 5 6 0 2.482254 1.033680 1.976554 6 6 0 2.249662 1.912586 0.757981 7 1 0 0.597759 0.268986 -0.425166 8 1 0 0.552130 0.078702 1.940697 9 1 0 1.787537 -0.886129 2.790475 10 1 0 2.217795 1.567313 2.893725 11 1 0 3.536197 0.753270 2.074648 12 1 0 1.216475 2.283071 0.780730 13 6 0 1.948643 2.116483 -1.701365 14 1 0 2.408976 3.102305 -1.584988 15 1 0 2.196222 1.747152 -2.699075 16 1 0 0.863357 2.242844 -1.635292 17 6 0 3.974263 0.959957 -0.844162 18 1 0 4.139394 0.405444 -1.771809 19 1 0 4.473462 1.925924 -0.948314 20 1 0 4.477937 0.425522 -0.037139 21 6 0 3.097170 -1.850766 0.710890 22 1 0 2.904251 -2.668810 1.407347 23 1 0 3.414108 -2.250487 -0.248613 24 1 0 3.940960 -1.293277 1.136539 25 6 0 1.590550 -0.945207 -1.862197 26 1 0 1.430919 -0.292145 -2.721340 27 1 0 2.541934 -1.457450 -2.033585 28 6 0 0.429392 -1.967201 -1.799719 29 1 0 -0.518644 -1.425617 -1.831476 30 1 0 0.469050 -2.611001 -2.682825 31 6 0 -0.055451 -2.450880 0.622334 32 1 0 0.150379 -3.101555 1.473783 33 6 0 0.548969 -2.792702 -0.558237 34 6 0 1.359995 -4.045324 -0.666708 35 1 0 2.250947 -3.916802 -1.286174 36 1 0 1.645555 -4.456744 0.302292 37 1 0 0.744572 -4.801004 -1.170331 38 6 0 -1.186929 -1.487311 0.807494 39 1 0 -1.211768 -1.152848 1.848795 40 1 0 -1.066976 -0.595133 0.189535 41 6 0 -2.568877 -2.094028 0.459462 42 1 0 -2.559129 -2.435908 -0.579933 43 1 0 -2.758855 -2.972090 1.085944 44 6 0 -3.637651 -1.041973 0.661382 45 6 0 -3.933946 -0.223524 -0.359625 46 1 0 -3.437421 -0.391997 -1.314422 47 6 0 -4.227380 -0.967097 2.038677 48 1 0 -4.863319 -1.840197 2.224301 49 1 0 -3.443596 -0.984684 2.803732 50 1 0 -4.828772 -0.073698 2.205198 51 6 0 -4.832784 0.958227 -0.332734 52 1 0 -5.482469 0.998923 -1.206554 53 1 0 -5.441570 1.026100 0.565690 54 17 0 -3.845437 2.485261 -0.398142 55 7 0 3.556064 5.157513 -0.244642 56 1 0 4.165816 5.439548 0.516343 57 1 0 4.014031 5.451804 -1.101491 58 1 0 2.712545 5.716275 -0.161821 59 1 0 2.888852 2.801996 0.789653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2567214 0.1608794 0.1183581 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.0265993263 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.03D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000285 0.000030 0.000097 Rot= 1.000000 -0.000013 0.000000 0.000030 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97514928 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 0.12996146D+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 -0.000390021 -0.000599108 0.000073305 2 6 0.000012903 0.000746905 -0.000171539 3 6 -0.000174221 0.000161301 0.000177455 4 6 0.000125704 -0.000632199 0.000665998 5 6 0.000233350 0.000063440 -0.000170743 6 6 0.000103760 -0.000372073 0.000213203 7 1 0.000333285 -0.000099519 -0.000027649 8 1 -0.000041954 0.000112255 -0.000020671 9 1 -0.000081734 0.000608712 -0.000638004 10 1 0.000023333 -0.000144375 0.000028579 11 1 -0.000371498 0.000163222 -0.000029604 12 1 0.000106478 -0.000044086 0.000035930 13 6 -0.000067812 0.000373167 -0.000106131 14 1 -0.000156687 -0.000217604 -0.000021590 15 1 0.000151774 0.000055557 -0.000033656 16 1 0.000172537 -0.000132428 -0.000014626 17 6 -0.000367714 -0.000275019 -0.000220767 18 1 -0.000033489 0.000007367 -0.000019174 19 1 0.000325102 0.000376658 -0.000045288 20 1 0.000068047 -0.000157073 0.000263327 21 6 -0.000030575 -0.000009664 -0.000179336 22 1 0.000013546 -0.000124604 0.000145766 23 1 0.000012631 0.000033994 0.000060094 24 1 -0.000044864 -0.000062557 0.000019081 25 6 0.000173040 0.000054738 -0.000083683 26 1 -0.000029961 -0.000017924 -0.000035010 27 1 -0.000091683 0.000038107 -0.000004693 28 6 -0.000105305 0.000185033 -0.000478537 29 1 -0.000074252 -0.000002758 0.000011889 30 1 -0.000004153 0.000048559 -0.000078875 31 6 0.000840788 -0.000201992 0.000621588 32 1 -0.000142031 0.000177754 -0.000550716 33 6 0.000172634 -0.000104654 0.000807020 34 6 -0.000457929 0.000119866 0.000089996 35 1 0.000345501 -0.000048488 -0.000297118 36 1 -0.000023010 0.000036118 0.000196056 37 1 0.000013318 -0.000020829 -0.000111084 38 6 -0.000333480 0.000065214 0.000013118 39 1 0.000042720 0.000009463 0.000021308 40 1 -0.000093354 0.000257513 -0.000154433 41 6 -0.000029592 -0.000027527 0.000032845 42 1 -0.000023330 0.000060013 0.000049924 43 1 -0.000036751 0.000128133 -0.000074413 44 6 0.000147337 -0.000103175 0.000076627 45 6 0.000060864 -0.000030526 -0.000071109 46 1 -0.000039940 0.000021658 0.000056891 47 6 -0.000073798 -0.000143003 0.000071426 48 1 0.000139828 0.000140777 0.000032294 49 1 -0.000069724 0.000048182 -0.000075510 50 1 0.000052279 -0.000157449 -0.000052995 51 6 -0.000026536 -0.000083527 0.000029946 52 1 -0.000020625 0.000005013 -0.000040765 53 1 -0.000011084 0.000013363 0.000009756 54 17 -0.000533156 -0.000120330 -0.000035460 55 7 0.000426949 0.000468163 -0.000127057 56 1 -0.000353382 -0.000107706 -0.000340794 57 1 -0.000213936 -0.000130969 0.000427704 58 1 0.000492160 -0.000300635 0.000030593 59 1 -0.000042288 -0.000108445 0.000049311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840788 RMS 0.000231193 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 = 0.17207 NET REACTION COORDINATE UP TO THIS POINT = 33.76064 # 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 2.485165 1.205806 -0.589839 2 6 0 1.606732 -0.130366 -0.577028 3 6 0 1.934883 -0.918372 0.643295 4 6 0 1.590603 -0.249128 1.923556 5 6 0 2.482150 1.031982 1.975547 6 6 0 2.250497 1.910314 0.758089 7 1 0 0.598632 0.271332 -0.427117 8 1 0 0.550498 0.082660 1.940786 9 1 0 1.785061 -0.882871 2.789285 10 1 0 2.219589 1.564389 2.893800 11 1 0 3.534487 0.751070 2.072601 12 1 0 1.218509 2.283051 0.781478 13 6 0 1.950151 2.117392 -1.701904 14 1 0 2.401262 3.105401 -1.577140 15 1 0 2.210528 1.755038 -2.698860 16 1 0 0.864373 2.233506 -1.644230 17 6 0 3.973401 0.957039 -0.844272 18 1 0 4.138108 0.400159 -1.770677 19 1 0 4.476465 1.922664 -0.950200 20 1 0 4.475882 0.422422 -0.035152 21 6 0 3.093257 -1.852611 0.711396 22 1 0 2.900339 -2.669019 1.410818 23 1 0 3.409733 -2.254199 -0.247276 24 1 0 3.937171 -1.294967 1.135489 25 6 0 1.590108 -0.942573 -1.863808 26 1 0 1.429747 -0.289678 -2.723091 27 1 0 2.540774 -1.455315 -2.035572 28 6 0 0.428593 -1.964773 -1.800817 29 1 0 -0.520011 -1.423785 -1.830726 30 1 0 0.467546 -2.608290 -2.684027 31 6 0 -0.049387 -2.443851 0.625367 32 1 0 0.156297 -3.093767 1.474777 33 6 0 0.551772 -2.788942 -0.556295 34 6 0 1.358794 -4.043305 -0.665992 35 1 0 2.248603 -3.919992 -1.291066 36 1 0 1.646649 -4.451387 0.304185 37 1 0 0.739356 -4.798530 -1.165773 38 6 0 -1.186076 -1.482841 0.807310 39 1 0 -1.210834 -1.145790 1.847935 40 1 0 -1.070212 -0.589950 0.187502 41 6 0 -2.566571 -2.093475 0.459781 42 1 0 -2.555709 -2.434624 -0.579638 43 1 0 -2.755026 -2.971409 1.086036 44 6 0 -3.637037 -1.043477 0.661717 45 6 0 -3.933781 -0.225047 -0.359088 46 1 0 -3.435985 -0.392310 -1.313387 47 6 0 -4.226756 -0.970340 2.038984 48 1 0 -4.846792 -1.853083 2.231440 49 1 0 -3.441643 -0.969476 2.802789 50 1 0 -4.843204 -0.086780 2.200855 51 6 0 -4.834912 0.955139 -0.332896 52 1 0 -5.484677 0.993621 -1.207056 53 1 0 -5.444440 1.021850 0.565225 54 17 0 -3.850129 2.484032 -0.398734 55 7 0 3.565952 5.156067 -0.245351 56 1 0 4.170163 5.423180 0.525795 57 1 0 4.031202 5.464609 -1.092656 58 1 0 2.722550 5.711297 -0.158450 59 1 0 2.891609 2.798047 0.790433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2569731 0.1607773 0.1183647 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.4067565044 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.01D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000170 -0.000030 0.000105 Rot= 1.000000 -0.000028 0.000010 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) = -1298.97517727 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 0.13235542D+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 0.000431307 0.000806748 -0.000137223 2 6 0.000022824 -0.001026529 0.000338054 3 6 -0.000438821 -0.000288339 -0.000437622 4 6 -0.000378373 0.001240103 -0.000859549 5 6 -0.000485538 -0.000273330 0.000164956 6 6 0.000139178 0.000188139 -0.000188589 7 1 -0.000341486 0.000124282 0.000020689 8 1 0.000350163 -0.000201548 0.000000423 9 1 0.000103310 -0.000791774 0.000886429 10 1 -0.000064493 0.000065687 0.000031810 11 1 0.000567915 -0.000211374 0.000061568 12 1 -0.000153315 0.000039564 -0.000018558 13 6 0.000490937 -0.000412575 0.000134068 14 1 0.000183403 0.000302000 0.000096314 15 1 -0.000021239 -0.000035785 -0.000120503 16 1 -0.000560124 0.000054176 -0.000074284 17 6 0.000552336 0.000059692 0.000208648 18 1 -0.000003450 0.000037463 0.000019731 19 1 -0.000383494 -0.000500025 0.000093252 20 1 -0.000139755 0.000185980 -0.000292773 21 6 -0.000230452 -0.000068939 0.000348729 22 1 0.000084354 0.000149200 -0.000233684 23 1 0.000006704 -0.000032737 -0.000036563 24 1 0.000201702 0.000066223 0.000049713 25 6 -0.000299817 0.000148910 -0.000038795 26 1 0.000041679 -0.000011137 0.000005434 27 1 0.000113396 -0.000014019 -0.000026961 28 6 0.000183029 0.000034298 0.000679442 29 1 0.000066818 -0.000022600 0.000007223 30 1 0.000015531 -0.000130651 0.000057186 31 6 -0.000284270 0.001112568 -0.000929333 32 1 0.000118056 -0.000407640 0.000691819 33 6 -0.000369643 0.000437864 -0.000860191 34 6 0.000587731 0.000079454 -0.000075164 35 1 -0.000487725 -0.000015258 0.000419299 36 1 0.000019067 -0.000146604 -0.000201823 37 1 -0.000040627 0.000060089 0.000091733 38 6 0.000398738 0.000351817 -0.000081195 39 1 -0.000111893 -0.000085790 -0.000058413 40 1 0.000120142 -0.000470577 0.000241894 41 6 0.000384246 0.000188431 0.000055074 42 1 -0.000064390 -0.000043693 -0.000050025 43 1 -0.000039782 -0.000134961 0.000080208 44 6 -0.000009066 -0.000114153 0.000096168 45 6 -0.000054832 0.000077509 -0.000065099 46 1 -0.000043716 0.000022614 0.000014820 47 6 0.000062159 -0.000193571 0.000032480 48 1 0.000040028 0.000064436 -0.000024521 49 1 -0.000021274 0.000059056 0.000017446 50 1 -0.000019786 0.000003423 -0.000028413 51 6 -0.000077207 -0.000131241 -0.000069239 52 1 0.000104507 0.000071524 0.000057948 53 1 0.000067897 0.000063757 -0.000019045 54 17 -0.000645920 -0.000252705 -0.000022123 55 7 0.001713887 -0.000457838 0.000466859 56 1 -0.000566453 -0.000145359 -0.000593185 57 1 -0.000200466 -0.000027535 0.000093468 58 1 -0.000624298 0.000566397 0.000039109 59 1 -0.000009340 -0.000013117 -0.000059119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713887 RMS 0.000346654 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 = 0.18031 NET REACTION COORDINATE UP TO THIS POINT = 33.94095 # 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 2.486839 1.207263 -0.590057 2 6 0 1.605351 -0.134015 -0.576576 3 6 0 1.931980 -0.920128 0.642266 4 6 0 1.588520 -0.246755 1.922131 5 6 0 2.481920 1.031014 1.976399 6 6 0 2.252460 1.910703 0.757807 7 1 0 0.596958 0.272052 -0.428245 8 1 0 0.549451 0.084626 1.938007 9 1 0 1.777448 -0.886107 2.790869 10 1 0 2.218925 1.564477 2.894124 11 1 0 3.535461 0.746676 2.075382 12 1 0 1.220465 2.286126 0.779766 13 6 0 1.953269 2.117839 -1.703523 14 1 0 2.393323 3.111217 -1.565082 15 1 0 2.232496 1.766517 -2.700313 16 1 0 0.863127 2.221392 -1.661840 17 6 0 3.974835 0.955114 -0.844389 18 1 0 4.137650 0.394872 -1.768946 19 1 0 4.475866 1.919248 -0.954248 20 1 0 4.477067 0.423493 -0.034452 21 6 0 3.092620 -1.851488 0.712985 22 1 0 2.903208 -2.667227 1.412389 23 1 0 3.408597 -2.254760 -0.245350 24 1 0 3.937030 -1.291014 1.134520 25 6 0 1.588880 -0.941789 -1.864918 26 1 0 1.427280 -0.287205 -2.722807 27 1 0 2.541003 -1.452638 -2.038878 28 6 0 0.428446 -1.964860 -1.801098 29 1 0 -0.520069 -1.424210 -1.832903 30 1 0 0.468134 -2.610761 -2.683346 31 6 0 -0.048954 -2.439971 0.624169 32 1 0 0.160033 -3.088170 1.477188 33 6 0 0.550160 -2.787609 -0.558298 34 6 0 1.358401 -4.041888 -0.665550 35 1 0 2.246890 -3.918306 -1.289717 36 1 0 1.647217 -4.450801 0.303586 37 1 0 0.737760 -4.797068 -1.163887 38 6 0 -1.184510 -1.480139 0.807608 39 1 0 -1.211171 -1.144665 1.848498 40 1 0 -1.066428 -0.588816 0.189416 41 6 0 -2.564033 -2.091977 0.460515 42 1 0 -2.554617 -2.434187 -0.578729 43 1 0 -2.750577 -2.970269 1.087862 44 6 0 -3.636618 -1.043993 0.662469 45 6 0 -3.934984 -0.226019 -0.358568 46 1 0 -3.437845 -0.393014 -1.312993 47 6 0 -4.225640 -0.971212 2.039819 48 1 0 -4.816128 -1.871724 2.245174 49 1 0 -3.439448 -0.932575 2.803005 50 1 0 -4.871908 -0.105960 2.189961 51 6 0 -4.836502 0.953576 -0.333021 52 1 0 -5.485269 0.992379 -1.207435 53 1 0 -5.446067 1.020927 0.564778 54 17 0 -3.853038 2.482777 -0.398754 55 7 0 3.569761 5.153739 -0.243620 56 1 0 4.173462 5.412304 0.527236 57 1 0 4.037781 5.467470 -1.087271 58 1 0 2.731878 5.722990 -0.154735 59 1 0 2.895464 2.797007 0.790077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2571130 0.1606924 0.1183618 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.4486057766 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.03D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000211 0.000086 0.000057 Rot= 1.000000 0.000001 0.000007 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) = -1298.97516308 A.U. after 11 cycles NFock= 11 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 0.13451222D+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 -0.000220334 -0.001257540 -0.000117756 2 6 -0.000297037 0.001946271 -0.000480435 3 6 -0.000184516 -0.000066629 0.000552495 4 6 0.000226038 -0.001621342 0.001317607 5 6 0.000582283 -0.000190529 -0.000055035 6 6 -0.000181854 0.000079140 0.000143753 7 1 0.000659071 -0.000331081 0.000006546 8 1 -0.000322393 0.000215195 -0.000056760 9 1 -0.000095852 0.001166838 -0.001384733 10 1 0.000052934 0.000012036 -0.000063446 11 1 -0.000783679 0.000357185 -0.000139762 12 1 0.000388822 -0.000183931 0.000124350 13 6 -0.000074438 0.000692334 -0.000086409 14 1 -0.000489304 -0.000677140 -0.000226471 15 1 -0.000219037 -0.000078423 0.000434936 16 1 0.001032024 -0.000006330 0.000138098 17 6 -0.000631407 -0.000379470 -0.000057385 18 1 0.000045035 0.000043977 -0.000039704 19 1 0.000402065 0.000508004 -0.000049394 20 1 0.000104762 -0.000041578 0.000182693 21 6 0.000333566 0.000290877 -0.000386432 22 1 -0.000167396 -0.000287441 0.000362425 23 1 0.000070980 0.000042642 -0.000007375 24 1 -0.000342116 -0.000200339 -0.000138056 25 6 0.000430478 -0.000229709 -0.000077067 26 1 -0.000049285 -0.000014770 0.000089581 27 1 -0.000337459 0.000043172 0.000063602 28 6 -0.000148274 -0.000223373 -0.000882023 29 1 -0.000075934 0.000028256 0.000013954 30 1 -0.000010958 0.000293042 0.000206180 31 6 0.000866178 -0.000324222 0.000731768 32 1 -0.000226132 0.000313684 -0.000740858 33 6 0.000259916 -0.000063928 0.000821479 34 6 -0.000457137 0.000105906 0.000073578 35 1 0.000242493 0.000004588 -0.000291557 36 1 -0.000086020 0.000037167 0.000150657 37 1 0.000101223 -0.000022329 -0.000051264 38 6 -0.000096558 -0.000272566 0.000391515 39 1 0.000119319 -0.000025923 -0.000008503 40 1 -0.000130603 0.000662081 -0.000460656 41 6 -0.000005494 -0.000122045 0.000061853 42 1 0.000043876 0.000012399 0.000020250 43 1 -0.000004806 0.000164643 -0.000149098 44 6 -0.000027700 0.000075227 -0.000071229 45 6 0.000003431 -0.000179767 0.000160658 46 1 0.000088321 -0.000039834 -0.000097177 47 6 -0.000191964 0.000086264 0.000463820 48 1 0.000227008 0.000392025 -0.000013091 49 1 -0.000451325 -0.000043656 -0.000389105 50 1 0.000418154 -0.000502028 -0.000020067 51 6 -0.000070229 -0.000038142 0.000047467 52 1 -0.000095335 -0.000022935 -0.000106117 53 1 -0.000050437 0.000011402 0.000053919 54 17 -0.000456621 -0.000097722 -0.000010603 55 7 -0.002267203 0.001150335 -0.001107355 56 1 0.001073332 0.000307501 0.001457535 57 1 0.000168867 -0.000269196 -0.000313095 58 1 0.001346687 -0.001265772 -0.000040603 59 1 -0.000038026 0.000037501 0.000047900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267203 RMS 0.000487906 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 = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 34.11693 # 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 2.487279 1.203947 -0.590267 2 6 0 1.605462 -0.128445 -0.578127 3 6 0 1.929486 -0.920454 0.642704 4 6 0 1.586376 -0.249823 1.923225 5 6 0 2.481358 1.028521 1.975833 6 6 0 2.252700 1.909180 0.757868 7 1 0 0.597963 0.273378 -0.429158 8 1 0 0.547325 0.084234 1.939096 9 1 0 1.778300 -0.884016 2.788800 10 1 0 2.219572 1.562519 2.893661 11 1 0 3.532856 0.745780 2.072689 12 1 0 1.221736 2.283220 0.781050 13 6 0 1.954818 2.116582 -1.702490 14 1 0 2.393535 3.107689 -1.569150 15 1 0 2.227577 1.760526 -2.697968 16 1 0 0.867793 2.221511 -1.655050 17 6 0 3.975048 0.953930 -0.843520 18 1 0 4.140002 0.397408 -1.770161 19 1 0 4.479614 1.918825 -0.949161 20 1 0 4.476410 0.420006 -0.033844 21 6 0 3.090039 -1.851729 0.711771 22 1 0 2.899042 -2.667960 1.412733 23 1 0 3.406189 -2.254527 -0.246488 24 1 0 3.933476 -1.292865 1.134639 25 6 0 1.589102 -0.940580 -1.865002 26 1 0 1.427936 -0.286998 -2.723645 27 1 0 2.539314 -1.452979 -2.037387 28 6 0 0.428471 -1.963709 -1.802258 29 1 0 -0.520890 -1.423774 -1.833606 30 1 0 0.469043 -2.608511 -2.684113 31 6 0 -0.044956 -2.435048 0.625198 32 1 0 0.162289 -3.083385 1.476133 33 6 0 0.551755 -2.785350 -0.557917 34 6 0 1.356692 -4.041006 -0.665603 35 1 0 2.245634 -3.919571 -1.290672 36 1 0 1.644097 -4.449584 0.303988 37 1 0 0.735523 -4.795118 -1.164077 38 6 0 -1.182595 -1.476526 0.808117 39 1 0 -1.207969 -1.141157 1.848852 40 1 0 -1.068583 -0.583228 0.188253 41 6 0 -2.561604 -2.091115 0.461345 42 1 0 -2.550727 -2.433385 -0.577966 43 1 0 -2.746517 -2.969756 1.088234 44 6 0 -3.636902 -1.044953 0.662542 45 6 0 -3.935583 -0.227191 -0.358462 46 1 0 -3.436985 -0.393628 -1.312568 47 6 0 -4.225302 -0.972376 2.040112 48 1 0 -4.786137 -1.888873 2.259910 49 1 0 -3.438423 -0.897957 2.800396 50 1 0 -4.897774 -0.125957 2.180243 51 6 0 -4.838468 0.951864 -0.333765 52 1 0 -5.486669 0.989517 -1.209037 53 1 0 -5.449031 1.018990 0.563563 54 17 0 -3.856125 2.482062 -0.398787 55 7 0 3.575407 5.155438 -0.245063 56 1 0 4.174626 5.407787 0.536717 57 1 0 4.052601 5.462712 -1.086263 58 1 0 2.735830 5.714791 -0.161276 59 1 0 2.895743 2.795404 0.791025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2572773 0.1606274 0.1183636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.8156960318 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000120 -0.000111 0.000039 Rot= 1.000000 0.000001 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) = -1298.97517679 A.U. after 11 cycles NFock= 11 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 0.13317814D+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 0.000027810 0.001146574 0.000190523 2 6 0.000637238 -0.001851455 0.000580108 3 6 -0.000594104 0.000056997 -0.000644860 4 6 -0.000161716 0.001453771 -0.001177620 5 6 -0.000851733 0.000369613 -0.000162353 6 6 0.000491251 -0.000525263 0.000096153 7 1 -0.000612481 0.000427254 0.000010856 8 1 0.000217104 -0.000058875 0.000109985 9 1 0.000124883 -0.000924234 0.001066226 10 1 0.000005320 -0.000072169 -0.000035234 11 1 0.000735530 -0.000323582 0.000161635 12 1 -0.000442897 0.000203485 -0.000086153 13 6 0.000065948 -0.000967745 0.000155329 14 1 0.000723075 0.000959709 0.000108897 15 1 0.000049577 -0.000064050 -0.000423277 16 1 -0.000850212 0.000140166 -0.000033944 17 6 0.000676575 0.000130530 0.000051665 18 1 0.000024527 -0.000037130 0.000111682 19 1 -0.000496311 -0.000427235 0.000063345 20 1 0.000008521 -0.000056736 -0.000160616 21 6 -0.000257463 -0.000727743 0.000554796 22 1 0.000124748 0.000345224 -0.000460402 23 1 0.000095581 -0.000037380 -0.000049712 24 1 0.000212417 0.000156382 0.000007608 25 6 -0.000517862 0.000434120 -0.000023562 26 1 0.000045287 -0.000075053 -0.000058535 27 1 0.000411863 -0.000079190 -0.000041681 28 6 -0.000172191 0.000353839 0.000236670 29 1 0.000162399 -0.000047290 0.000015071 30 1 0.000012230 -0.000150111 -0.000146735 31 6 0.000250754 0.000606187 -0.000476699 32 1 0.000109310 -0.000269857 0.000344066 33 6 -0.000178530 0.000208442 -0.000022318 34 6 0.000205385 0.000239061 0.000040290 35 1 -0.000022561 -0.000005286 0.000029255 36 1 0.000052299 -0.000097673 0.000118530 37 1 -0.000181084 -0.000113323 -0.000099754 38 6 -0.000059220 0.000570240 -0.000470798 39 1 -0.000068866 0.000048472 0.000063417 40 1 0.000005556 -0.000512625 0.000361700 41 6 0.000170159 0.000153419 0.000014914 42 1 -0.000012051 0.000052566 0.000062469 43 1 -0.000045200 0.000077846 -0.000026799 44 6 0.000161244 -0.000172347 0.000062064 45 6 -0.000024349 -0.000060801 -0.000063251 46 1 -0.000040264 0.000026711 0.000049002 47 6 -0.000051729 -0.000292430 0.000596260 48 1 0.000310115 0.000769040 -0.000146670 49 1 -0.000554083 -0.000105647 -0.000423330 50 1 0.000334069 -0.000416459 0.000023149 51 6 -0.000097338 -0.000146300 -0.000081649 52 1 0.000047951 0.000024835 0.000049934 53 1 0.000039091 -0.000005654 -0.000031287 54 17 -0.000533728 -0.000236660 -0.000008194 55 7 0.003177937 -0.001234803 0.001466087 56 1 -0.001280546 -0.000241079 -0.001835886 57 1 -0.000378081 0.000176078 0.000449085 58 1 -0.001202446 0.001241031 -0.000064497 59 1 -0.000028705 -0.000035405 0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177937 RMS 0.000521307 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 = 0.16781 NET REACTION COORDINATE UP TO THIS POINT = 34.28474 # 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 2.486995 1.205521 -0.589625 2 6 0 1.604858 -0.132427 -0.577850 3 6 0 1.926696 -0.921566 0.641110 4 6 0 1.586345 -0.246320 1.921481 5 6 0 2.481005 1.029316 1.975513 6 6 0 2.252544 1.908086 0.758587 7 1 0 0.596783 0.276232 -0.431270 8 1 0 0.548104 0.088233 1.939035 9 1 0 1.774549 -0.885661 2.789844 10 1 0 2.219939 1.562477 2.893564 11 1 0 3.534343 0.743067 2.073970 12 1 0 1.220220 2.283650 0.780673 13 6 0 1.955760 2.117099 -1.702383 14 1 0 2.419816 3.103110 -1.580364 15 1 0 2.210209 1.750242 -2.699979 16 1 0 0.869329 2.244847 -1.642375 17 6 0 3.975264 0.952587 -0.842899 18 1 0 4.139827 0.400834 -1.772265 19 1 0 4.478314 1.917079 -0.942673 20 1 0 4.475614 0.412755 -0.036457 21 6 0 3.088358 -1.854237 0.712580 22 1 0 2.895841 -2.671336 1.408757 23 1 0 3.408236 -2.254881 -0.245536 24 1 0 3.930534 -1.294914 1.137770 25 6 0 1.588850 -0.940175 -1.866280 26 1 0 1.427579 -0.286933 -2.725254 27 1 0 2.540376 -1.452036 -2.039128 28 6 0 0.428006 -1.962263 -1.802946 29 1 0 -0.520067 -1.421297 -1.832932 30 1 0 0.467303 -2.607021 -2.685066 31 6 0 -0.041653 -2.430003 0.625941 32 1 0 0.168002 -3.077380 1.478061 33 6 0 0.552613 -2.782660 -0.557810 34 6 0 1.356239 -4.039257 -0.665592 35 1 0 2.244469 -3.921060 -1.292810 36 1 0 1.644080 -4.447371 0.304506 37 1 0 0.731061 -4.792470 -1.162760 38 6 0 -1.182177 -1.473364 0.807702 39 1 0 -1.208254 -1.136307 1.848167 40 1 0 -1.069133 -0.580879 0.188117 41 6 0 -2.559817 -2.089962 0.461133 42 1 0 -2.548452 -2.431032 -0.578320 43 1 0 -2.744000 -2.968868 1.087319 44 6 0 -3.636238 -1.045737 0.662887 45 6 0 -3.935770 -0.228416 -0.358300 46 1 0 -3.436549 -0.394330 -1.312069 47 6 0 -4.224139 -0.973548 2.040647 48 1 0 -4.762360 -1.900058 2.270850 49 1 0 -3.438577 -0.871639 2.798676 50 1 0 -4.917474 -0.142726 2.173053 51 6 0 -4.839854 0.949684 -0.334361 52 1 0 -5.487505 0.986503 -1.210049 53 1 0 -5.451105 1.016138 0.562517 54 17 0 -3.858841 2.480852 -0.398708 55 7 0 3.580203 5.151116 -0.242283 56 1 0 4.175395 5.420281 0.530333 57 1 0 4.059570 5.446398 -1.086759 58 1 0 2.742562 5.725531 -0.173231 59 1 0 2.894911 2.794827 0.792127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2574805 0.1605808 0.1183842 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.0387316875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000113 0.000128 -0.000104 Rot= 1.000000 0.000027 -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) = -1298.97517416 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 0.12548470D+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 0.000214109 -0.001131121 0.000010994 2 6 -0.000747033 0.001925097 -0.000645130 3 6 -0.000008967 -0.000770582 0.000492823 4 6 -0.000098590 -0.001505527 0.001244836 5 6 0.001248624 -0.000925914 0.000486488 6 6 -0.000412078 0.001087595 -0.000434056 7 1 0.000776385 -0.000604300 -0.000034914 8 1 -0.000227083 0.000033002 -0.000127202 9 1 -0.000089179 0.000945177 -0.001165914 10 1 -0.000014799 0.000164988 0.000104955 11 1 -0.000866681 0.000439488 -0.000144431 12 1 0.000557432 -0.000248387 0.000056852 13 6 0.000495616 0.001679630 0.000063981 14 1 -0.001052410 -0.001414617 -0.000246334 15 1 -0.000098759 0.000115736 0.000332123 16 1 0.000826935 -0.000091300 -0.000039464 17 6 -0.000307503 -0.000327841 0.000170889 18 1 -0.000018582 -0.000013382 -0.000019896 19 1 0.000333415 0.000335297 -0.000046183 20 1 -0.000137601 0.000113378 -0.000108032 21 6 -0.000236359 0.000884373 -0.000517345 22 1 -0.000116675 -0.000523071 0.000554898 23 1 -0.000073115 0.000022606 -0.000078559 24 1 0.000059186 -0.000010189 0.000109472 25 6 0.000289547 -0.000078640 -0.000122399 26 1 0.000024456 0.000003121 0.000187388 27 1 -0.000191650 0.000010563 0.000026697 28 6 0.000042084 -0.000211804 0.000224109 29 1 -0.000214206 0.000110963 -0.000035984 30 1 -0.000027895 -0.000174764 0.000003639 31 6 0.000029433 0.000486062 0.000069196 32 1 -0.000083854 0.000080360 -0.000057829 33 6 -0.000109837 -0.000017065 -0.000465322 34 6 -0.000122636 -0.000172770 -0.000075054 35 1 -0.000224895 0.000066845 0.000162243 36 1 -0.000017470 -0.000074363 -0.000175237 37 1 0.000262776 0.000241777 0.000253133 38 6 0.000397821 0.000137542 0.000207533 39 1 -0.000029410 -0.000122818 -0.000079009 40 1 0.000078832 -0.000048542 -0.000050592 41 6 0.000312393 0.000171921 0.000023198 42 1 -0.000041775 -0.000057303 -0.000073532 43 1 0.000008735 -0.000100480 0.000062398 44 6 -0.000094238 -0.000001556 -0.000050503 45 6 -0.000083702 -0.000059834 0.000027143 46 1 -0.000021672 0.000006461 -0.000011794 47 6 -0.000164891 0.000145538 0.000381946 48 1 0.000106504 0.000350354 -0.000103298 49 1 -0.000387489 -0.000122529 -0.000250374 50 1 0.000487215 -0.000388095 0.000019414 51 6 -0.000095246 -0.000146889 -0.000070438 52 1 0.000057272 0.000052041 0.000026053 53 1 0.000047095 0.000026721 -0.000007688 54 17 -0.000570143 -0.000275943 -0.000002036 55 7 -0.003360353 0.001429925 -0.002028163 56 1 0.001541186 0.000558307 0.002045349 57 1 -0.000067293 -0.000240273 0.000111027 58 1 0.002242861 -0.001832606 -0.000143592 59 1 -0.000025846 0.000067637 -0.000048476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360353 RMS 0.000604569 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 = 0.17127 NET REACTION COORDINATE UP TO THIS POINT = 34.45601 # 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 2.488732 1.203892 -0.588869 2 6 0 1.604104 -0.127588 -0.579334 3 6 0 1.922511 -0.923691 0.641760 4 6 0 1.582534 -0.250470 1.922969 5 6 0 2.481121 1.025016 1.977179 6 6 0 2.254874 1.908471 0.759489 7 1 0 0.597114 0.275862 -0.432993 8 1 0 0.544636 0.086494 1.940300 9 1 0 1.772780 -0.886400 2.788261 10 1 0 2.219901 1.559174 2.895193 11 1 0 3.532037 0.740427 2.074744 12 1 0 1.223768 2.281843 0.782279 13 6 0 1.959780 2.120077 -1.700753 14 1 0 2.434319 3.097799 -1.594083 15 1 0 2.193157 1.742174 -2.699019 16 1 0 0.877454 2.264047 -1.626266 17 6 0 3.976284 0.950076 -0.842058 18 1 0 4.140188 0.404991 -1.775600 19 1 0 4.483859 1.915061 -0.933349 20 1 0 4.475178 0.402362 -0.039763 21 6 0 3.085692 -1.852116 0.712722 22 1 0 2.895565 -2.671287 1.410217 23 1 0 3.405458 -2.251806 -0.245723 24 1 0 3.926867 -1.292230 1.139665 25 6 0 1.588397 -0.938912 -1.866673 26 1 0 1.427554 -0.286955 -2.726289 27 1 0 2.539358 -1.451342 -2.038264 28 6 0 0.427448 -1.962302 -1.803519 29 1 0 -0.522258 -1.422380 -1.835477 30 1 0 0.468196 -2.609328 -2.684591 31 6 0 -0.039582 -2.425149 0.626056 32 1 0 0.171280 -3.070500 1.479956 33 6 0 0.551181 -2.781823 -0.559327 34 6 0 1.354488 -4.038376 -0.665570 35 1 0 2.242648 -3.918165 -1.290604 36 1 0 1.641142 -4.448950 0.303027 37 1 0 0.731137 -4.789914 -1.164033 38 6 0 -1.179458 -1.469531 0.808265 39 1 0 -1.207160 -1.134471 1.848981 40 1 0 -1.065326 -0.577339 0.189641 41 6 0 -2.556072 -2.088191 0.461062 42 1 0 -2.544646 -2.429687 -0.578448 43 1 0 -2.737317 -2.968111 1.087691 44 6 0 -3.635628 -1.046498 0.662711 45 6 0 -3.937296 -0.230106 -0.358787 46 1 0 -3.438797 -0.395821 -1.312761 47 6 0 -4.223296 -0.974782 2.040645 48 1 0 -4.755168 -1.903383 2.273144 49 1 0 -3.439454 -0.866078 2.798141 50 1 0 -4.920580 -0.148922 2.171680 51 6 0 -4.841962 0.947284 -0.334854 52 1 0 -5.488949 0.984526 -1.210663 53 1 0 -5.453248 1.013233 0.561982 54 17 0 -3.861993 2.478967 -0.398332 55 7 0 3.585941 5.154129 -0.245333 56 1 0 4.181923 5.436882 0.526484 57 1 0 4.065741 5.426694 -1.095937 58 1 0 2.747976 5.719240 -0.187012 59 1 0 2.897156 2.795074 0.794290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2575904 0.1604938 0.1183708 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.2039456365 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000172 -0.000042 -0.000069 Rot= 1.000000 0.000029 -0.000010 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) = -1298.97519389 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 0.12429130D+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 -0.000013679 0.000846599 -0.000162095 2 6 0.000757825 -0.001303039 0.000453297 3 6 -0.000650896 0.000516371 -0.000546371 4 6 0.000043688 0.001304626 -0.000987432 5 6 -0.000964482 0.000689773 -0.000445921 6 6 0.000391454 -0.001015068 0.000434645 7 1 -0.000780610 0.000532970 0.000071116 8 1 0.000157352 -0.000005733 0.000072873 9 1 0.000057524 -0.000742271 0.000870430 10 1 0.000028342 -0.000089408 -0.000084614 11 1 0.000729182 -0.000372855 0.000112080 12 1 -0.000484053 0.000271848 -0.000011709 13 6 -0.000546562 -0.001212896 -0.000081372 14 1 0.000550404 0.000854468 0.000446247 15 1 0.000119671 0.000171267 0.000118108 16 1 -0.000069980 -0.000216588 -0.000152938 17 6 0.000599044 0.000259483 0.000076256 18 1 0.000058840 0.000042154 0.000004708 19 1 -0.000354829 -0.000673881 -0.000012082 20 1 -0.000233077 0.000166745 -0.000193636 21 6 0.000071004 -0.000785515 0.000439917 22 1 0.000030240 0.000308223 -0.000337038 23 1 0.000155179 -0.000035118 -0.000048383 24 1 -0.000067502 -0.000015337 -0.000142222 25 6 -0.000152327 -0.000030159 0.000136085 26 1 -0.000041232 -0.000005598 -0.000049117 27 1 0.000075913 -0.000020145 -0.000008741 28 6 -0.000421564 0.000198914 -0.000598581 29 1 0.000360587 -0.000115856 -0.000001032 30 1 0.000008972 0.000244664 0.000125478 31 6 0.000844878 -0.000021278 0.000137796 32 1 -0.000073449 0.000089652 -0.000418456 33 6 0.000132558 0.000209933 0.000987018 34 6 -0.000150911 0.000486672 0.000139873 35 1 0.000374713 -0.000003608 -0.000302597 36 1 0.000029089 0.000005325 0.000359746 37 1 -0.000327191 -0.000442960 -0.000308230 38 6 -0.000199042 0.000001231 0.000126804 39 1 0.000044171 0.000018108 0.000039078 40 1 -0.000135152 0.000359305 -0.000240148 41 6 0.000022443 -0.000034939 0.000090914 42 1 0.000010840 0.000008848 0.000026619 43 1 -0.000057616 0.000205641 -0.000149748 44 6 0.000123576 0.000013009 -0.000085042 45 6 0.000050100 -0.000249207 0.000169693 46 1 0.000085349 -0.000017832 -0.000098643 47 6 0.000245358 -0.000138938 -0.000115081 48 1 -0.000185144 -0.000109712 -0.000031970 49 1 0.000165057 -0.000103166 0.000104407 50 1 -0.000170070 0.000326626 0.000038385 51 6 -0.000119237 -0.000082834 0.000098770 52 1 -0.000088086 0.000001093 -0.000090157 53 1 -0.000011511 0.000017469 -0.000001647 54 17 -0.000492760 -0.000224374 0.000005446 55 7 0.002014113 -0.001428309 0.001037141 56 1 -0.000435238 -0.000132264 -0.000775017 57 1 0.000088244 0.000430341 -0.000175578 58 1 -0.001291355 0.001063344 -0.000091288 59 1 0.000091842 -0.000015817 0.000023951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014113 RMS 0.000441354 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 = 0.16618 NET REACTION COORDINATE UP TO THIS POINT = 34.62220 # 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 2.489252 1.203649 -0.588227 2 6 0 1.602863 -0.128633 -0.579413 3 6 0 1.918163 -0.924164 0.640367 4 6 0 1.581003 -0.247665 1.921528 5 6 0 2.481159 1.024819 1.977083 6 6 0 2.256656 1.906694 0.760760 7 1 0 0.595483 0.280289 -0.434909 8 1 0 0.543926 0.091202 1.939315 9 1 0 1.767415 -0.887533 2.788213 10 1 0 2.221267 1.558263 2.895474 11 1 0 3.533001 0.735738 2.075838 12 1 0 1.225461 2.284583 0.783379 13 6 0 1.960602 2.120395 -1.697956 14 1 0 2.435888 3.100174 -1.583428 15 1 0 2.198279 1.748106 -2.696718 16 1 0 0.878057 2.262100 -1.626605 17 6 0 3.976760 0.948120 -0.841781 18 1 0 4.140144 0.405277 -1.776789 19 1 0 4.484218 1.912080 -0.931169 20 1 0 4.474756 0.398561 -0.040545 21 6 0 3.081821 -1.855041 0.712757 22 1 0 2.889671 -2.674161 1.408170 23 1 0 3.404247 -2.253435 -0.245401 24 1 0 3.921730 -1.294875 1.140855 25 6 0 1.587658 -0.937886 -1.867382 26 1 0 1.426495 -0.284968 -2.726586 27 1 0 2.538555 -1.450395 -2.039251 28 6 0 0.426854 -1.960645 -1.805383 29 1 0 -0.521518 -1.420307 -1.837480 30 1 0 0.468119 -2.607769 -2.685729 31 6 0 -0.033898 -2.418054 0.627684 32 1 0 0.177085 -3.063086 1.479681 33 6 0 0.553573 -2.777828 -0.558247 34 6 0 1.353328 -4.036249 -0.665435 35 1 0 2.241364 -3.920194 -1.293857 36 1 0 1.640528 -4.444549 0.305071 37 1 0 0.725809 -4.788220 -1.161767 38 6 0 -1.178136 -1.465211 0.808466 39 1 0 -1.205988 -1.129291 1.848945 40 1 0 -1.068494 -0.571390 0.188655 41 6 0 -2.553253 -2.087474 0.461097 42 1 0 -2.540328 -2.428779 -0.578431 43 1 0 -2.733883 -2.967025 1.087288 44 6 0 -3.633924 -1.047194 0.662470 45 6 0 -3.937402 -0.231677 -0.359164 46 1 0 -3.439043 -0.396723 -1.313397 47 6 0 -4.222101 -0.976665 2.040210 48 1 0 -4.771356 -1.896830 2.263366 49 1 0 -3.438309 -0.889941 2.799511 50 1 0 -4.904400 -0.139607 2.177468 51 6 0 -4.844276 0.944306 -0.335032 52 1 0 -5.491575 0.980162 -1.211016 53 1 0 -5.455965 1.009154 0.561747 54 17 0 -3.866249 2.477240 -0.398036 55 7 0 3.593168 5.150635 -0.245761 56 1 0 4.179887 5.450996 0.525445 57 1 0 4.082244 5.410967 -1.097323 58 1 0 2.752667 5.721470 -0.208794 59 1 0 2.901428 2.792148 0.795889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2578814 0.1604282 0.1183908 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.6349173641 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.01D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000092 0.000065 -0.000104 Rot= 1.000000 0.000006 0.000001 0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97524601 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 0.12553146D+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 -0.000035000 -0.000355301 0.000198955 2 6 -0.000174917 0.000613766 -0.000203862 3 6 -0.000209740 -0.000608193 0.000139102 4 6 -0.000045683 -0.000443422 0.000559477 5 6 0.000593384 -0.000717204 0.000314899 6 6 -0.000117760 0.000687781 -0.000166810 7 1 0.000361246 -0.000261812 -0.000013884 8 1 0.000002880 0.000025405 -0.000033500 9 1 -0.000063178 0.000423383 -0.000439692 10 1 0.000009322 0.000116186 0.000046364 11 1 -0.000497773 0.000223359 -0.000102962 12 1 0.000412222 -0.000181831 -0.000006061 13 6 0.000572939 0.000940483 0.000209632 14 1 -0.000519185 -0.000673592 -0.000065733 15 1 0.000214240 0.000010005 -0.000189157 16 1 -0.000185586 -0.000078762 -0.000060900 17 6 0.000028949 -0.000115701 -0.000048337 18 1 0.000030368 -0.000007761 0.000079105 19 1 0.000061268 -0.000035595 -0.000046063 20 1 -0.000176228 0.000074771 -0.000102796 21 6 -0.000257513 0.000464264 0.000021549 22 1 -0.000016500 -0.000089590 0.000084811 23 1 -0.000008915 -0.000048898 -0.000067426 24 1 0.000119021 -0.000033198 0.000034370 25 6 -0.000028496 0.000255734 -0.000237190 26 1 0.000082802 -0.000074160 0.000085315 27 1 0.000071675 0.000013670 -0.000015252 28 6 0.000203250 -0.000239340 0.000549515 29 1 -0.000223904 0.000056488 0.000076605 30 1 0.000003395 -0.000046834 0.000017367 31 6 -0.000117691 0.000981907 -0.000696397 32 1 0.000146703 -0.000352957 0.000607229 33 6 -0.000452444 0.000143086 -0.000759136 34 6 0.000204756 -0.000230810 0.000082857 35 1 -0.000365372 -0.000036453 0.000280877 36 1 -0.000016006 -0.000011483 -0.000385190 37 1 0.000222400 0.000333037 0.000268547 38 6 0.000236525 0.000475797 -0.000276118 39 1 -0.000059988 0.000004012 0.000003813 40 1 0.000067632 -0.000533411 0.000312037 41 6 0.000295436 0.000238348 -0.000099557 42 1 -0.000042083 -0.000006199 0.000010280 43 1 -0.000053112 -0.000139225 0.000109050 44 6 0.000031029 0.000063187 -0.000133163 45 6 -0.000004882 -0.000163880 0.000168670 46 1 0.000066139 -0.000006575 -0.000060695 47 6 0.000100101 -0.000029345 -0.000438042 48 1 -0.000339010 -0.000450429 0.000039838 49 1 0.000480652 -0.000004867 0.000364823 50 1 -0.000232586 0.000453949 0.000056074 51 6 -0.000134793 -0.000174637 0.000027522 52 1 0.000042711 0.000041215 0.000046090 53 1 0.000044842 -0.000004674 -0.000048733 54 17 -0.000552659 -0.000223670 -0.000029150 55 7 -0.000738796 0.001111853 -0.001047610 56 1 0.000052930 -0.000004370 -0.000036415 57 1 -0.000519862 -0.000127751 0.001121288 58 1 0.001572547 -0.001059650 -0.000060528 59 1 -0.000141701 -0.000180106 -0.000045704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572547 RMS 0.000347824 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 = 0.17063 NET REACTION COORDINATE UP TO THIS POINT = 34.79283 # 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 2.489142 1.202704 -0.587918 2 6 0 1.603342 -0.126713 -0.580003 3 6 0 1.916527 -0.925884 0.641247 4 6 0 1.579252 -0.248365 1.922189 5 6 0 2.481329 1.022988 1.977378 6 6 0 2.257884 1.907061 0.760719 7 1 0 0.596921 0.279244 -0.434882 8 1 0 0.542762 0.093517 1.939162 9 1 0 1.765591 -0.884567 2.787631 10 1 0 2.222521 1.558298 2.895379 11 1 0 3.531075 0.734832 2.074697 12 1 0 1.228764 2.285041 0.783714 13 6 0 1.962458 2.121958 -1.698467 14 1 0 2.411020 3.108593 -1.565099 15 1 0 2.230517 1.766297 -2.696338 16 1 0 0.875131 2.238629 -1.649557 17 6 0 3.976612 0.946541 -0.841457 18 1 0 4.140239 0.396011 -1.771616 19 1 0 4.484925 1.909953 -0.938501 20 1 0 4.474539 0.402890 -0.036049 21 6 0 3.079956 -1.855147 0.713537 22 1 0 2.888769 -2.672436 1.411878 23 1 0 3.399853 -2.257228 -0.244139 24 1 0 3.921802 -1.295693 1.138171 25 6 0 1.587287 -0.935938 -1.868328 26 1 0 1.425428 -0.282720 -2.726879 27 1 0 2.538719 -1.447446 -2.041405 28 6 0 0.426618 -1.960035 -1.804510 29 1 0 -0.523736 -1.420619 -1.834556 30 1 0 0.467030 -2.605914 -2.685770 31 6 0 -0.033131 -2.414764 0.627392 32 1 0 0.182299 -3.057422 1.484004 33 6 0 0.552019 -2.777355 -0.560042 34 6 0 1.352922 -4.035360 -0.664635 35 1 0 2.239925 -3.918948 -1.291875 36 1 0 1.640145 -4.444171 0.303862 37 1 0 0.726422 -4.785801 -1.160298 38 6 0 -1.177188 -1.463031 0.808401 39 1 0 -1.206482 -1.126759 1.848843 40 1 0 -1.065622 -0.571253 0.190044 41 6 0 -2.551395 -2.086698 0.461180 42 1 0 -2.538953 -2.428757 -0.577993 43 1 0 -2.730817 -2.966556 1.088522 44 6 0 -3.632994 -1.047366 0.662713 45 6 0 -3.937075 -0.232435 -0.359021 46 1 0 -3.437410 -0.396607 -1.312932 47 6 0 -4.222162 -0.978083 2.040177 48 1 0 -4.799572 -1.886145 2.249181 49 1 0 -3.436359 -0.925500 2.802639 50 1 0 -4.880018 -0.121924 2.187443 51 6 0 -4.845153 0.942336 -0.334475 52 1 0 -5.493309 0.977668 -1.209553 53 1 0 -5.456144 1.006029 0.562806 54 17 0 -3.868369 2.476054 -0.398169 55 7 0 3.597430 5.151260 -0.248232 56 1 0 4.184924 5.442652 0.524670 57 1 0 4.083357 5.421683 -1.094753 58 1 0 2.758470 5.715945 -0.201835 59 1 0 2.903879 2.790326 0.795524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2579813 0.1603785 0.1183883 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.8282308063 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.01D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000114 0.000005 0.000098 Rot= 1.000000 -0.000019 0.000008 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) = -1298.97527022 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12695801D+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 0.000238696 0.000588649 -0.000392813 2 6 0.000581514 -0.000971804 0.000510688 3 6 -0.000777973 0.000450497 -0.000659845 4 6 -0.000243794 0.001175845 -0.001056231 5 6 -0.000857230 0.000545453 -0.000212060 6 6 0.000426306 -0.000977000 0.000183860 7 1 -0.000698466 0.000369012 0.000068653 8 1 0.000221540 -0.000194017 0.000001543 9 1 0.000089806 -0.000923857 0.001124920 10 1 -0.000001564 -0.000137292 -0.000032756 11 1 0.000898956 -0.000346545 0.000118634 12 1 -0.000711404 0.000306660 -0.000019347 13 6 -0.000500580 -0.001124383 -0.000246103 14 1 0.000633055 0.000951060 0.000234846 15 1 -0.000130411 -0.000073223 0.000119602 16 1 0.000138394 -0.000114715 0.000007018 17 6 0.000314428 0.000127086 0.000288943 18 1 -0.000021180 -0.000018104 -0.000112088 19 1 -0.000209062 -0.000319404 0.000011600 20 1 -0.000083133 0.000129720 -0.000106984 21 6 -0.000019332 -0.000482224 0.000095294 22 1 0.000060072 -0.000025877 -0.000031905 23 1 0.000001299 0.000054330 0.000023012 24 1 0.000132953 0.000169564 0.000043730 25 6 -0.000020005 0.000033400 0.000285301 26 1 -0.000077339 0.000040990 -0.000069007 27 1 -0.000081571 -0.000035707 0.000021119 28 6 -0.000740855 0.000602242 -0.000660874 29 1 0.000558235 -0.000112605 -0.000110664 30 1 -0.000008564 -0.000074260 -0.000035002 31 6 0.001126645 -0.000417704 0.000755533 32 1 -0.000378850 0.000578177 -0.001207821 33 6 0.000274424 0.000014138 0.001325928 34 6 -0.000226888 0.000788569 -0.000104898 35 1 0.000383411 0.000040041 -0.000364945 36 1 0.000101407 -0.000158122 0.000671560 37 1 -0.000431589 -0.000596220 -0.000357744 38 6 -0.000061962 -0.000391438 0.000546698 39 1 0.000062526 -0.000073908 -0.000066639 40 1 -0.000111226 0.000730707 -0.000572168 41 6 0.000028878 -0.000085006 0.000191380 42 1 -0.000014829 -0.000022468 -0.000051690 43 1 -0.000001995 0.000201748 -0.000156035 44 6 0.000153227 -0.000014224 -0.000077539 45 6 0.000140545 -0.000130735 0.000024038 46 1 -0.000050517 0.000020236 0.000022611 47 6 -0.000012462 -0.000238575 0.000291661 48 1 0.000180968 0.000393091 -0.000024242 49 1 -0.000335318 -0.000046468 -0.000293236 50 1 0.000163795 -0.000180602 0.000028907 51 6 -0.000055569 -0.000099018 0.000137296 52 1 -0.000032768 0.000035082 -0.000096199 53 1 0.000013263 0.000037131 -0.000018864 54 17 -0.000594387 -0.000207113 -0.000034025 55 7 0.000801319 -0.001595721 0.000587214 56 1 0.000420700 0.000086127 0.000588376 57 1 0.000610175 0.000430157 -0.001197668 58 1 -0.001513774 0.001013027 0.000014618 59 1 0.000248061 0.000275597 0.000044811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595721 RMS 0.000463516 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 = 0.18180 NET REACTION COORDINATE UP TO THIS POINT = 34.97463 # 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 2.490692 1.202662 -0.588700 2 6 0 1.601764 -0.128324 -0.580052 3 6 0 1.912672 -0.926637 0.639933 4 6 0 1.576699 -0.248218 1.921346 5 6 0 2.480639 1.020637 1.978484 6 6 0 2.259871 1.905133 0.761017 7 1 0 0.594729 0.281444 -0.436770 8 1 0 0.540788 0.093668 1.936672 9 1 0 1.757951 -0.889113 2.789600 10 1 0 2.222026 1.554959 2.896892 11 1 0 3.531620 0.728844 2.077655 12 1 0 1.230225 2.287648 0.782291 13 6 0 1.964519 2.120396 -1.699630 14 1 0 2.408630 3.110880 -1.557856 15 1 0 2.243306 1.769422 -2.696811 16 1 0 0.876026 2.228624 -1.658195 17 6 0 3.977768 0.945749 -0.841711 18 1 0 4.141125 0.388006 -1.767824 19 1 0 4.484107 1.908079 -0.947373 20 1 0 4.476322 0.409936 -0.032593 21 6 0 3.078844 -1.853646 0.713826 22 1 0 2.892073 -2.670422 1.414498 23 1 0 3.397436 -2.256707 -0.243649 24 1 0 3.920463 -1.289481 1.135479 25 6 0 1.586811 -0.935736 -1.868826 26 1 0 1.425563 -0.281720 -2.727022 27 1 0 2.537736 -1.447975 -2.041549 28 6 0 0.426176 -1.959189 -1.806651 29 1 0 -0.521389 -1.418755 -1.840221 30 1 0 0.468208 -2.609545 -2.685677 31 6 0 -0.028892 -2.409131 0.628551 32 1 0 0.181787 -3.053213 1.479653 33 6 0 0.554289 -2.773958 -0.558401 34 6 0 1.351514 -4.033875 -0.664342 35 1 0 2.235569 -3.922827 -1.299838 36 1 0 1.645197 -4.437742 0.306813 37 1 0 0.717922 -4.787504 -1.152333 38 6 0 -1.175955 -1.459570 0.807446 39 1 0 -1.204382 -1.120504 1.846792 40 1 0 -1.069589 -0.567497 0.184364 41 6 0 -2.549734 -2.086735 0.462524 42 1 0 -2.538067 -2.430640 -0.576166 43 1 0 -2.728492 -2.965099 1.091401 44 6 0 -3.631672 -1.047752 0.663058 45 6 0 -3.936756 -0.233332 -0.358790 46 1 0 -3.438224 -0.397164 -1.312991 47 6 0 -4.220497 -0.978048 2.040669 48 1 0 -4.819958 -1.872955 2.241315 49 1 0 -3.434001 -0.952445 2.803508 50 1 0 -4.856817 -0.107269 2.196039 51 6 0 -4.846453 0.940393 -0.334372 52 1 0 -5.494131 0.974900 -1.209928 53 1 0 -5.457885 1.003807 0.562562 54 17 0 -3.871996 2.475285 -0.398309 55 7 0 3.600198 5.149590 -0.248939 56 1 0 4.180903 5.418634 0.540363 57 1 0 4.096754 5.446601 -1.083751 58 1 0 2.759144 5.714678 -0.195485 59 1 0 2.909265 2.787038 0.797237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2581646 0.1603194 0.1184081 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.0380614482 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_38679620/Gau-2203015.chk" B after Tr= 0.000100 -0.000000 0.000117 Rot= 1.000000 -0.000046 0.000018 0.000027 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) = -1298.97529509 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 0.12758408D+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 -0.000330563 -0.000739951 0.000179688 2 6 0.000172980 0.000932843 -0.000186244 3 6 -0.000332396 -0.000464143 0.000344746 4 6 -0.000050275 -0.000631825 0.000879042 5 6 0.000270327 -0.000161481 -0.000269223 6 6 -0.000123736 0.000314690 0.000264483 7 1 0.000352391 -0.000117895 0.000005317 8 1 -0.000078809 0.000165032 0.000057953 9 1 -0.000042506 0.000725887 -0.001003312 10 1 0.000008981 0.000115810 -0.000058660 11 1 -0.000494299 0.000207599 -0.000109594 12 1 0.000480873 -0.000203942 0.000135898 13 6 0.000442358 0.000432171 -0.000157211 14 1 -0.000277919 -0.000422341 -0.000267870 15 1 -0.000280696 0.000069224 0.000427272 16 1 0.000206406 0.000121333 0.000009416 17 6 -0.000157587 -0.000352311 -0.000154804 18 1 -0.000026828 0.000017282 0.000003593 19 1 0.000128554 0.000322446 -0.000012600 20 1 0.000200870 -0.000176351 0.000255421 21 6 0.000324147 -0.000091195 0.000356285 22 1 -0.000017951 0.000243122 -0.000175566 23 1 0.000179032 -0.000070060 -0.000069705 24 1 -0.000412222 -0.000295634 -0.000291304 25 6 0.000079473 0.000036444 -0.000165467 26 1 0.000020308 0.000036848 -0.000026481 27 1 0.000066187 0.000021339 0.000007896 28 6 0.000650351 -0.000813613 0.000031199 29 1 -0.000615279 0.000116250 0.000125952 30 1 -0.000010876 0.000449922 0.000386101 31 6 -0.000289362 0.001204179 -0.001220048 32 1 0.000394415 -0.000787618 0.001383861 33 6 -0.000372858 0.000215498 -0.000991699 34 6 0.000220122 -0.000632484 0.000180934 35 1 -0.000592877 -0.000040504 0.000384158 36 1 -0.000201010 0.000114654 -0.000783456 37 1 0.000578727 0.000671480 0.000491146 38 6 0.000027799 0.000600235 -0.000535654 39 1 -0.000094297 0.000029332 0.000019006 40 1 0.000064100 -0.000573258 0.000443503 41 6 0.000228316 0.000071794 -0.000022357 42 1 0.000065542 -0.000002533 0.000017876 43 1 0.000012638 -0.000023447 0.000024737 44 6 0.000082846 0.000026218 -0.000028947 45 6 -0.000028677 -0.000087798 0.000183779 46 1 0.000104200 -0.000045396 -0.000132190 47 6 0.000189157 0.000108867 0.000271317 48 1 0.000024393 0.000026981 -0.000035611 49 1 -0.000297780 0.000020173 -0.000218197 50 1 0.000067703 -0.000124440 0.000030716 51 6 -0.000023893 -0.000127268 0.000072081 52 1 -0.000049244 -0.000023596 -0.000022788 53 1 -0.000022320 -0.000033306 0.000017710 54 17 -0.000506587 -0.000117687 -0.000035777 55 7 0.001540178 0.000484669 0.000276950 56 1 -0.000874365 -0.000295699 -0.001132772 57 1 -0.000573883 -0.000275761 0.000852011 58 1 0.000206483 0.000017225 0.000001604 59 1 -0.000210760 -0.000188008 -0.000014116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540178 RMS 0.000394549 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 = 0.17164 NET REACTION COORDINATE UP TO THIS POINT = 35.14628 # 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 2.489794 1.200344 -0.589109 2 6 0 1.602511 -0.125710 -0.581368 3 6 0 1.908982 -0.928086 0.640135 4 6 0 1.574230 -0.246303 1.920910 5 6 0 2.480474 1.020504 1.975712 6 6 0 2.259766 1.904306 0.760352 7 1 0 0.595694 0.284053 -0.439144 8 1 0 0.539379 0.098997 1.937310 9 1 0 1.755864 -0.884255 2.787151 10 1 0 2.224771 1.556433 2.894145 11 1 0 3.529778 0.727372 2.072369 12 1 0 1.231997 2.287408 0.783948 13 6 0 1.966278 2.120624 -1.699737 14 1 0 2.420563 3.106192 -1.565658 15 1 0 2.232119 1.762798 -2.696761 16 1 0 0.879734 2.240236 -1.650365 17 6 0 3.977501 0.942437 -0.841135 18 1 0 4.141046 0.384741 -1.767297 19 1 0 4.485776 1.904524 -0.946500 20 1 0 4.474735 0.405651 -0.030621 21 6 0 3.075872 -1.855645 0.715321 22 1 0 2.888390 -2.670629 1.416388 23 1 0 3.396102 -2.260618 -0.241191 24 1 0 3.916205 -1.291676 1.135775 25 6 0 1.586778 -0.934239 -1.869949 26 1 0 1.424852 -0.281022 -2.728916 27 1 0 2.537993 -1.446280 -2.042625 28 6 0 0.425830 -1.958597 -1.807097 29 1 0 -0.524629 -1.419437 -1.837927 30 1 0 0.467535 -2.604423 -2.687120 31 6 0 -0.025326 -2.402401 0.628244 32 1 0 0.193302 -3.041811 1.487844 33 6 0 0.553388 -2.772475 -0.560644 34 6 0 1.351784 -4.031787 -0.662400 35 1 0 2.233140 -3.920276 -1.298455 36 1 0 1.645893 -4.435131 0.305988 37 1 0 0.720154 -4.784796 -1.147641 38 6 0 -1.174507 -1.455093 0.806466 39 1 0 -1.204398 -1.114559 1.845431 40 1 0 -1.068411 -0.564395 0.184084 41 6 0 -2.546592 -2.085932 0.463148 42 1 0 -2.534705 -2.431611 -0.574953 43 1 0 -2.722595 -2.963888 1.093922 44 6 0 -3.629877 -1.048419 0.663678 45 6 0 -3.935931 -0.234960 -0.358358 46 1 0 -3.436477 -0.398221 -1.312629 47 6 0 -4.219648 -0.979151 2.041143 48 1 0 -4.839785 -1.862750 2.230911 49 1 0 -3.434708 -0.980014 2.805478 50 1 0 -4.836460 -0.095649 2.204751 51 6 0 -4.847994 0.936974 -0.333644 52 1 0 -5.496946 0.969376 -1.208632 53 1 0 -5.459118 0.998588 0.563715 54 17 0 -3.876141 2.473746 -0.398798 55 7 0 3.607253 5.147833 -0.246954 56 1 0 4.190958 5.404164 0.541101 57 1 0 4.098864 5.459817 -1.077004 58 1 0 2.769346 5.716260 -0.181812 59 1 0 2.909711 2.784873 0.795610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2584145 0.1602660 0.1184279 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.5511269967 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.99D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000197 0.000075 0.000178 Rot= 1.000000 -0.000020 -0.000002 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) = -1298.97532363 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12729961D+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 0.000487311 0.000571866 -0.000069815 2 6 -0.000407934 -0.000643515 0.000186190 3 6 -0.000594782 -0.000106032 -0.000406901 4 6 -0.000099249 0.000369180 -0.000706765 5 6 -0.000219989 -0.000210874 0.000503270 6 6 0.000462892 0.000089938 -0.000487273 7 1 0.000022814 -0.000115267 0.000034157 8 1 -0.000056869 -0.000056620 -0.000048905 9 1 0.000124607 -0.000532241 0.000753172 10 1 0.000024979 -0.000046808 -0.000002593 11 1 0.000416006 -0.000082048 0.000108534 12 1 -0.000439454 0.000115395 -0.000133661 13 6 0.000099229 -0.000179534 0.000343773 14 1 0.000067863 0.000226538 -0.000077699 15 1 0.000067429 -0.000081636 -0.000252030 16 1 -0.000139086 0.000094550 0.000026284 17 6 0.000142186 -0.000160579 0.000235846 18 1 -0.000010576 -0.000016271 0.000062794 19 1 -0.000124632 -0.000057406 0.000073898 20 1 -0.000008521 0.000079809 -0.000264853 21 6 -0.000425488 0.000109516 -0.000327068 22 1 -0.000097283 -0.000268637 0.000240260 23 1 -0.000047565 0.000096983 0.000048532 24 1 0.000300568 0.000190660 0.000107247 25 6 -0.000133717 0.000086224 0.000085920 26 1 -0.000004528 -0.000106995 0.000123708 27 1 -0.000069546 -0.000021717 0.000002192 28 6 -0.000689782 0.000885329 0.000015186 29 1 0.000575258 -0.000125996 -0.000059051 30 1 0.000016085 -0.000530398 -0.000433310 31 6 0.001005309 -0.000412476 0.001527346 32 1 -0.000557462 0.000958946 -0.001795580 33 6 0.000272885 -0.000119704 0.000980891 34 6 -0.000165674 0.000848157 -0.000414303 35 1 0.000414055 -0.000034230 -0.000298600 36 1 0.000172931 -0.000139428 0.000831493 37 1 -0.000512689 -0.000544000 -0.000415597 38 6 0.000059973 -0.000110419 0.000209860 39 1 0.000042101 -0.000082179 -0.000060555 40 1 -0.000043827 0.000225863 -0.000232324 41 6 0.000190893 -0.000067584 0.000091413 42 1 -0.000024046 0.000018584 0.000010031 43 1 0.000007068 0.000129878 -0.000109472 44 6 0.000112113 -0.000031033 0.000061815 45 6 0.000030651 0.000040485 -0.000123063 46 1 -0.000071552 0.000026913 0.000079212 47 6 -0.000074536 -0.000125530 0.000150570 48 1 0.000136158 0.000204016 -0.000001045 49 1 -0.000159127 0.000071150 -0.000122986 50 1 0.000105628 -0.000243892 -0.000043145 51 6 -0.000047362 -0.000154777 -0.000053624 52 1 0.000083691 0.000043044 0.000067080 53 1 0.000038420 0.000039582 0.000005711 54 17 -0.000648626 -0.000225125 -0.000034576 55 7 -0.000378979 0.000102511 -0.000335243 56 1 0.000409488 0.000148767 0.000788326 57 1 0.000420173 -0.000166903 -0.000695282 58 1 -0.000144374 -0.000160711 0.000246340 59 1 0.000088491 0.000186684 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795580 RMS 0.000355558 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 35.31973 # 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 2.492014 1.201268 -0.588949 2 6 0 1.599761 -0.126795 -0.581578 3 6 0 1.902851 -0.929962 0.639247 4 6 0 1.571316 -0.245712 1.920435 5 6 0 2.480242 1.018355 1.977375 6 6 0 2.263298 1.904928 0.760172 7 1 0 0.593723 0.284428 -0.440972 8 1 0 0.536886 0.102355 1.936714 9 1 0 1.749515 -0.886251 2.788617 10 1 0 2.224978 1.554987 2.895424 11 1 0 3.529807 0.722537 2.075365 12 1 0 1.235090 2.289974 0.781790 13 6 0 1.969805 2.121726 -1.699000 14 1 0 2.444691 3.099853 -1.580592 15 1 0 2.214472 1.751728 -2.698019 16 1 0 0.885779 2.264350 -1.634536 17 6 0 3.978836 0.939196 -0.841610 18 1 0 4.140475 0.383457 -1.769080 19 1 0 4.488224 1.900536 -0.944124 20 1 0 4.475997 0.398978 -0.034671 21 6 0 3.071346 -1.855326 0.715078 22 1 0 2.885521 -2.669978 1.418564 23 1 0 3.390404 -2.261142 -0.241346 24 1 0 3.912628 -1.288876 1.133143 25 6 0 1.585764 -0.934286 -1.870339 26 1 0 1.425232 -0.282121 -2.729515 27 1 0 2.536621 -1.447152 -2.042031 28 6 0 0.424895 -1.957430 -1.807625 29 1 0 -0.522976 -1.417351 -1.839615 30 1 0 0.466781 -2.608097 -2.686182 31 6 0 -0.020304 -2.396033 0.630241 32 1 0 0.192054 -3.037238 1.481403 33 6 0 0.555387 -2.769188 -0.558916 34 6 0 1.350475 -4.029933 -0.663505 35 1 0 2.228588 -3.923945 -1.307277 36 1 0 1.651282 -4.428597 0.307519 37 1 0 0.710687 -4.785035 -1.141437 38 6 0 -1.172320 -1.451499 0.806500 39 1 0 -1.203053 -1.110163 1.844937 40 1 0 -1.068071 -0.560977 0.182614 41 6 0 -2.542953 -2.085102 0.463321 42 1 0 -2.530676 -2.430792 -0.574643 43 1 0 -2.717700 -2.962658 1.094104 44 6 0 -3.627937 -1.049181 0.663831 45 6 0 -3.935361 -0.236199 -0.358233 46 1 0 -3.435645 -0.398523 -1.312434 47 6 0 -4.219499 -0.981688 2.040858 48 1 0 -4.851614 -1.858249 2.223027 49 1 0 -3.436466 -0.997700 2.806981 50 1 0 -4.825325 -0.091608 2.209393 51 6 0 -4.849388 0.934103 -0.332995 52 1 0 -5.499289 0.965629 -1.207000 53 1 0 -5.459408 0.994627 0.565128 54 17 0 -3.880177 2.472363 -0.399367 55 7 0 3.612174 5.148279 -0.247632 56 1 0 4.199276 5.397819 0.541320 57 1 0 4.101058 5.462894 -1.077854 58 1 0 2.774289 5.711831 -0.172605 59 1 0 2.914945 2.784588 0.796314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2585879 0.1602026 0.1184342 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.8437522205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.99D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000090 -0.000064 -0.000005 Rot= 1.000000 -0.000022 -0.000007 0.000036 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97534024 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 0.12648976D+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 -0.000279064 -0.000991478 0.000089594 2 6 0.000550160 0.000942047 -0.000276975 3 6 -0.000411892 -0.000111222 0.000121250 4 6 -0.000436706 -0.000259479 0.000552006 5 6 0.000360997 0.000212404 -0.000434155 6 6 -0.000065557 -0.000305216 0.000461316 7 1 -0.000097816 0.000153676 -0.000012659 8 1 0.000233620 -0.000130005 -0.000035003 9 1 -0.000035952 0.000416241 -0.000534888 10 1 0.000000376 -0.000012802 -0.000002227 11 1 -0.000244619 0.000153038 -0.000008624 12 1 0.000223066 -0.000086399 0.000089671 13 6 -0.000198908 0.000135306 -0.000400726 14 1 -0.000102055 0.000129143 0.000116915 15 1 -0.000077367 0.000111426 0.000335699 16 1 0.000519194 -0.000253643 -0.000071786 17 6 -0.000287099 -0.000015269 -0.000261161 18 1 0.000006220 0.000051041 -0.000126948 19 1 0.000140610 0.000109326 -0.000037574 20 1 0.000079399 -0.000160040 0.000353373 21 6 0.000208431 -0.000157634 0.000427158 22 1 0.000120399 0.000233065 -0.000222986 23 1 0.000046187 -0.000054207 0.000033486 24 1 -0.000323905 -0.000237968 -0.000148250 25 6 0.000206429 -0.000086456 0.000115435 26 1 -0.000084306 0.000166189 -0.000156371 27 1 0.000025255 0.000007408 0.000039986 28 6 0.000416768 -0.000778071 -0.000138883 29 1 -0.000529030 0.000163999 0.000005054 30 1 -0.000047604 0.000338868 0.000342596 31 6 -0.000357675 0.001553969 -0.001792291 32 1 0.000622189 -0.001265766 0.002131320 33 6 -0.000207649 0.000220066 -0.000965150 34 6 -0.000107924 -0.000725551 0.000388195 35 1 -0.000398614 -0.000011712 0.000233904 36 1 -0.000215761 0.000059957 -0.000783269 37 1 0.000630758 0.000691653 0.000488853 38 6 0.000174630 0.000314913 -0.000092186 39 1 -0.000014704 0.000021941 0.000057291 40 1 -0.000052755 -0.000057845 0.000072229 41 6 0.000178462 0.000163428 -0.000001958 42 1 -0.000021402 -0.000019153 -0.000066776 43 1 -0.000041280 -0.000158895 0.000077190 44 6 0.000073375 -0.000019696 0.000056907 45 6 0.000083852 -0.000014973 -0.000035890 46 1 -0.000043100 0.000036984 0.000031297 47 6 0.000043980 -0.000089103 0.000118195 48 1 0.000144150 0.000103107 0.000049561 49 1 -0.000169300 0.000050676 -0.000179364 50 1 0.000055628 -0.000180040 -0.000081901 51 6 0.000042294 -0.000122843 0.000080589 52 1 -0.000014845 0.000002642 -0.000065342 53 1 -0.000005139 0.000050063 0.000023458 54 17 -0.000624062 -0.000192480 -0.000033958 55 7 0.001512279 -0.001156496 0.000890758 56 1 -0.000011754 -0.000054590 -0.000067067 57 1 0.000235347 0.000215454 -0.000760797 58 1 -0.001397332 0.000926435 -0.000060367 59 1 -0.000028877 -0.000025430 0.000072244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131320 RMS 0.000427910 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 = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 35.49307 # 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 2.492411 1.198876 -0.589308 2 6 0 1.599155 -0.123226 -0.583705 3 6 0 1.896542 -0.931210 0.638628 4 6 0 1.567009 -0.245040 1.919903 5 6 0 2.480649 1.016454 1.976816 6 6 0 2.265741 1.903049 0.760798 7 1 0 0.592821 0.289883 -0.445356 8 1 0 0.534152 0.105146 1.936007 9 1 0 1.743475 -0.885519 2.786990 10 1 0 2.226187 1.552781 2.895338 11 1 0 3.529243 0.718540 2.075655 12 1 0 1.238700 2.290207 0.783330 13 6 0 1.972643 2.123572 -1.698395 14 1 0 2.455209 3.098664 -1.582702 15 1 0 2.209380 1.750032 -2.697530 16 1 0 0.891302 2.272690 -1.628245 17 6 0 3.978833 0.936199 -0.842445 18 1 0 4.139535 0.386246 -1.773794 19 1 0 4.491126 1.897289 -0.938613 20 1 0 4.474471 0.389154 -0.037437 21 6 0 3.066937 -1.855949 0.716906 22 1 0 2.882091 -2.670346 1.419870 23 1 0 3.387642 -2.262297 -0.238981 24 1 0 3.906219 -1.288093 1.135012 25 6 0 1.584824 -0.932918 -1.871439 26 1 0 1.422831 -0.281403 -2.731674 27 1 0 2.536217 -1.445263 -2.042396 28 6 0 0.424207 -1.958435 -1.809894 29 1 0 -0.526038 -1.419894 -1.843890 30 1 0 0.468561 -2.609042 -2.687447 31 6 0 -0.014236 -2.386570 0.631090 32 1 0 0.208152 -3.021848 1.493113 33 6 0 0.555029 -2.767271 -0.560784 34 6 0 1.348623 -4.028915 -0.661205 35 1 0 2.225152 -3.925028 -1.307139 36 1 0 1.649184 -4.427425 0.307994 37 1 0 0.708612 -4.782030 -1.136972 38 6 0 -1.169694 -1.445184 0.805563 39 1 0 -1.201005 -1.101240 1.843272 40 1 0 -1.069357 -0.555251 0.179641 41 6 0 -2.538706 -2.084174 0.464030 42 1 0 -2.526342 -2.430992 -0.573672 43 1 0 -2.710261 -2.961939 1.096128 44 6 0 -3.625994 -1.050628 0.664168 45 6 0 -3.934417 -0.237814 -0.357652 46 1 0 -3.434947 -0.398819 -1.312027 47 6 0 -4.217639 -0.983893 2.040992 48 1 0 -4.848904 -1.859881 2.223714 49 1 0 -3.435313 -0.999428 2.806736 50 1 0 -4.823514 -0.094719 2.208987 51 6 0 -4.850589 0.930804 -0.332353 52 1 0 -5.500840 0.960411 -1.206381 53 1 0 -5.460524 0.990778 0.565872 54 17 0 -3.884666 2.470822 -0.399732 55 7 0 3.617985 5.145946 -0.245706 56 1 0 4.199788 5.396025 0.547380 57 1 0 4.115398 5.459360 -1.073501 58 1 0 2.779407 5.714452 -0.180095 59 1 0 2.919084 2.781505 0.798024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2588248 0.1601598 0.1184722 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.2639738192 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000221 0.000059 0.000088 Rot= 1.000000 0.000002 0.000001 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) = -1298.97538479 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 0.12631720D+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 0.000084315 0.000456154 -0.000062210 2 6 -0.000339743 -0.000455526 0.000309293 3 6 -0.000583947 -0.000219081 -0.000228560 4 6 0.000331325 0.000171728 -0.000104814 5 6 -0.000184853 -0.000372815 0.000145254 6 6 0.000134022 -0.000002946 -0.000016055 7 1 0.000209384 -0.000116939 0.000023402 8 1 -0.000154870 0.000196114 0.000016942 9 1 0.000051257 -0.000044843 0.000129201 10 1 0.000027618 0.000081337 -0.000046444 11 1 -0.000110284 -0.000022717 -0.000046295 12 1 0.000004804 -0.000011257 0.000001730 13 6 0.000742098 -0.000037694 0.000189932 14 1 -0.000268988 -0.000129671 0.000076158 15 1 0.000061753 0.000130150 0.000054099 16 1 -0.000420497 -0.000027831 -0.000107980 17 6 0.000362875 -0.000319077 0.000190524 18 1 0.000084417 0.000035714 0.000056006 19 1 -0.000106892 -0.000208553 0.000018602 20 1 -0.000212636 0.000227110 -0.000361908 21 6 -0.000192387 0.000177898 -0.000249344 22 1 -0.000065604 -0.000064008 0.000097928 23 1 0.000037670 0.000029570 0.000108604 24 1 0.000031280 -0.000072707 -0.000026421 25 6 -0.000089982 0.000111515 -0.000268278 26 1 0.000060803 -0.000159264 0.000125681 27 1 -0.000066232 0.000043451 -0.000020636 28 6 -0.000323315 0.000276086 -0.000081419 29 1 0.000320307 -0.000140491 0.000066737 30 1 0.000035766 0.000066717 -0.000010751 31 6 0.001250058 -0.000333162 0.001179938 32 1 -0.000626744 0.001055269 -0.001947378 33 6 -0.000089084 0.000045696 0.000935956 34 6 0.000314926 0.000531541 -0.000454066 35 1 -0.000184013 -0.000046895 0.000208895 36 1 0.000058070 -0.000066480 0.000293612 37 1 -0.000276122 -0.000294796 -0.000147566 38 6 -0.000034034 0.000258705 -0.000097117 39 1 -0.000057176 -0.000080167 -0.000094431 40 1 0.000044733 -0.000258215 0.000147101 41 6 0.000341357 0.000050685 0.000131287 42 1 0.000004861 -0.000002107 -0.000007226 43 1 -0.000016844 0.000093573 -0.000064456 44 6 0.000118634 -0.000096693 0.000048115 45 6 -0.000029176 0.000017807 0.000004579 46 1 0.000054896 -0.000010234 -0.000037500 47 6 0.000207524 -0.000029274 -0.000220642 48 1 -0.000169244 -0.000369217 0.000051171 49 1 0.000219543 0.000075242 0.000155470 50 1 -0.000237795 0.000262451 0.000032189 51 6 -0.000079830 -0.000113468 -0.000018604 52 1 0.000029493 0.000018318 0.000034042 53 1 -0.000008665 0.000011331 0.000014758 54 17 -0.000578858 -0.000168432 -0.000044846 55 7 0.000514037 0.000599174 -0.000246966 56 1 -0.000266920 -0.000009564 -0.000168721 57 1 -0.000430750 -0.000298917 0.000430956 58 1 0.000539438 -0.000350673 -0.000014935 59 1 -0.000071776 -0.000089621 -0.000082596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947378 RMS 0.000308071 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 = 0.17187 NET REACTION COORDINATE UP TO THIS POINT = 35.66495 # 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 2.493116 1.198416 -0.589058 2 6 0 1.597085 -0.124019 -0.583846 3 6 0 1.890706 -0.933408 0.638092 4 6 0 1.564168 -0.243807 1.919457 5 6 0 2.479931 1.014205 1.976387 6 6 0 2.267109 1.902082 0.760833 7 1 0 0.591812 0.290908 -0.446616 8 1 0 0.531869 0.111877 1.936230 9 1 0 1.738060 -0.884888 2.786792 10 1 0 2.228102 1.552882 2.894318 11 1 0 3.527591 0.713310 2.073483 12 1 0 1.240946 2.291232 0.783334 13 6 0 1.975322 2.124570 -1.696885 14 1 0 2.444109 3.103717 -1.567949 15 1 0 2.226728 1.762925 -2.696199 16 1 0 0.890752 2.262422 -1.639651 17 6 0 3.979570 0.932513 -0.842324 18 1 0 4.139577 0.386093 -1.775778 19 1 0 4.492894 1.892917 -0.934682 20 1 0 4.474415 0.382455 -0.040397 21 6 0 3.062085 -1.856918 0.717132 22 1 0 2.876455 -2.671409 1.420256 23 1 0 3.384329 -2.263189 -0.238043 24 1 0 3.900592 -1.289461 1.136260 25 6 0 1.583477 -0.931048 -1.873010 26 1 0 1.421262 -0.279001 -2.732152 27 1 0 2.535052 -1.442571 -2.044763 28 6 0 0.423623 -1.956950 -1.810604 29 1 0 -0.525893 -1.418946 -1.843743 30 1 0 0.468394 -2.607484 -2.687898 31 6 0 -0.008912 -2.378841 0.631961 32 1 0 0.208269 -3.014138 1.486957 33 6 0 0.556649 -2.763948 -0.560030 34 6 0 1.347341 -4.027026 -0.660774 35 1 0 2.223823 -3.925106 -1.305064 36 1 0 1.646722 -4.424926 0.309981 37 1 0 0.703975 -4.780121 -1.135693 38 6 0 -1.167301 -1.440326 0.805231 39 1 0 -1.199608 -1.095957 1.842614 40 1 0 -1.067628 -0.550885 0.179903 41 6 0 -2.534329 -2.082707 0.464283 42 1 0 -2.521363 -2.430199 -0.573210 43 1 0 -2.703150 -2.960373 1.097106 44 6 0 -3.624472 -1.051800 0.664328 45 6 0 -3.934027 -0.239265 -0.357349 46 1 0 -3.432581 -0.398851 -1.311288 47 6 0 -4.216687 -0.987061 2.041091 48 1 0 -4.833928 -1.873109 2.228330 49 1 0 -3.433256 -0.986641 2.806465 50 1 0 -4.836691 -0.106459 2.205601 51 6 0 -4.852342 0.927753 -0.331955 52 1 0 -5.503203 0.955866 -1.205571 53 1 0 -5.462071 0.986156 0.566576 54 17 0 -3.888526 2.469418 -0.399882 55 7 0 3.625487 5.145547 -0.245109 56 1 0 4.201879 5.409824 0.545726 57 1 0 4.128015 5.437653 -1.075081 58 1 0 2.788892 5.715649 -0.196897 59 1 0 2.922129 2.778993 0.798038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2590752 0.1601158 0.1184965 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.8492673626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000126 0.000003 -0.000093 Rot= 1.000000 0.000018 -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) = -1298.97544257 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12588798D+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 -0.000106182 -0.000692629 0.000076470 2 6 0.000303471 0.000653636 -0.000212888 3 6 -0.000751422 -0.000176305 -0.000114123 4 6 -0.000714313 0.000273020 0.000036247 5 6 0.000161787 0.000031695 0.000020397 6 6 0.000200402 -0.000211658 0.000064117 7 1 0.000006225 0.000012173 0.000004830 8 1 0.000519961 -0.000366640 -0.000072282 9 1 0.000002550 0.000020091 0.000104568 10 1 0.000048889 -0.000115366 0.000025031 11 1 0.000085905 0.000070777 0.000078329 12 1 -0.000085091 0.000021458 -0.000029299 13 6 -0.000424872 0.000029293 0.000099583 14 1 0.000185332 0.000349493 0.000004233 15 1 0.000211101 -0.000179933 -0.000263238 16 1 0.000155755 -0.000180070 0.000095049 17 6 -0.000288953 0.000109567 -0.000225065 18 1 0.000032699 0.000008772 0.000016574 19 1 0.000104811 0.000068750 -0.000077318 20 1 -0.000030108 -0.000130040 0.000231204 21 6 -0.000158352 -0.000140121 0.000243416 22 1 0.000057054 0.000015363 -0.000069851 23 1 0.000023865 -0.000030586 -0.000038200 24 1 0.000165094 0.000057878 0.000030004 25 6 0.000065449 -0.000017741 0.000285292 26 1 -0.000060742 0.000111567 -0.000117087 27 1 -0.000004398 -0.000032085 -0.000000958 28 6 0.000257136 -0.000119999 0.000160075 29 1 -0.000217471 0.000102191 0.000038782 30 1 -0.000037019 -0.000130024 -0.000023445 31 6 -0.000120557 0.001703058 -0.001647966 32 1 0.000501380 -0.001189043 0.001745294 33 6 -0.000257036 0.000152576 -0.000615000 34 6 -0.000649477 -0.000286719 0.000541689 35 1 0.000300637 -0.000056767 -0.000360076 36 1 -0.000057748 -0.000011046 -0.000250283 37 1 0.000367988 0.000429795 0.000211016 38 6 0.000195260 0.000157374 0.000142578 39 1 -0.000032779 -0.000085552 -0.000007189 40 1 -0.000060557 0.000138744 -0.000161311 41 6 0.000301785 0.000081023 0.000099439 42 1 -0.000048073 0.000002764 -0.000005195 43 1 -0.000076202 0.000032729 -0.000059533 44 6 0.000095074 -0.000102835 0.000103456 45 6 0.000107723 0.000014638 -0.000133793 46 1 -0.000109998 0.000057747 0.000105336 47 6 0.000026145 -0.000351400 -0.000021083 48 1 0.000096399 0.000144116 -0.000005182 49 1 0.000021829 0.000071992 0.000027684 50 1 -0.000037313 -0.000027828 -0.000049604 51 6 -0.000012380 -0.000151837 -0.000035098 52 1 0.000062765 0.000072948 0.000002496 53 1 0.000040994 0.000091620 -0.000012196 54 17 -0.000710371 -0.000311257 -0.000026438 55 7 0.000209779 -0.000943292 0.000293439 56 1 0.000343266 0.000171141 0.000607064 57 1 0.000430773 0.000263902 -0.000938060 58 1 -0.000647334 0.000445792 0.000030076 59 1 0.000009462 0.000073091 0.000047989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745294 RMS 0.000342834 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 = 0.17958 NET REACTION COORDINATE UP TO THIS POINT = 35.84453 # 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 2.492911 1.196941 -0.588762 2 6 0 1.597029 -0.121789 -0.584586 3 6 0 1.886668 -0.935118 0.638151 4 6 0 1.561472 -0.244300 1.919769 5 6 0 2.479800 1.011906 1.977728 6 6 0 2.268948 1.901018 0.761697 7 1 0 0.591876 0.293118 -0.448036 8 1 0 0.530807 0.110121 1.936081 9 1 0 1.733347 -0.885936 2.787635 10 1 0 2.228414 1.549165 2.896379 11 1 0 3.527316 0.709713 2.076648 12 1 0 1.243181 2.292137 0.783791 13 6 0 1.976416 2.124138 -1.697291 14 1 0 2.430543 3.109212 -1.555441 15 1 0 2.252669 1.772383 -2.695614 16 1 0 0.889686 2.243660 -1.654866 17 6 0 3.979045 0.931180 -0.842057 18 1 0 4.141579 0.381239 -1.772775 19 1 0 4.494223 1.890407 -0.937443 20 1 0 4.471546 0.382263 -0.037297 21 6 0 3.059582 -1.857820 0.718487 22 1 0 2.874755 -2.672814 1.421379 23 1 0 3.382034 -2.264279 -0.236962 24 1 0 3.898620 -1.288798 1.137128 25 6 0 1.583129 -0.929640 -1.872992 26 1 0 1.419763 -0.277122 -2.732241 27 1 0 2.534675 -1.440985 -2.045746 28 6 0 0.423617 -1.956140 -1.811815 29 1 0 -0.527104 -1.418825 -1.844966 30 1 0 0.469018 -2.607921 -2.688834 31 6 0 -0.004894 -2.372468 0.631485 32 1 0 0.220555 -3.005245 1.493929 33 6 0 0.556465 -2.761964 -0.562138 34 6 0 1.345414 -4.025974 -0.660771 35 1 0 2.223646 -3.928028 -1.308335 36 1 0 1.643034 -4.425671 0.309357 37 1 0 0.701078 -4.775333 -1.137490 38 6 0 -1.165767 -1.436886 0.805488 39 1 0 -1.199195 -1.093906 1.843070 40 1 0 -1.069094 -0.546401 0.180028 41 6 0 -2.531387 -2.081376 0.464302 42 1 0 -2.518178 -2.427675 -0.573452 43 1 0 -2.700506 -2.959195 1.095633 44 6 0 -3.623080 -1.052390 0.664760 45 6 0 -3.933738 -0.239783 -0.356733 46 1 0 -3.432821 -0.398415 -1.310644 47 6 0 -4.215168 -0.989125 2.041446 48 1 0 -4.811042 -1.887388 2.237701 49 1 0 -3.430882 -0.961542 2.806428 50 1 0 -4.856617 -0.121969 2.197878 51 6 0 -4.853151 0.926381 -0.332125 52 1 0 -5.502831 0.954410 -1.206415 53 1 0 -5.463508 0.985533 0.565801 54 17 0 -3.891151 2.468397 -0.399675 55 7 0 3.628715 5.144832 -0.245520 56 1 0 4.193293 5.424893 0.551249 57 1 0 4.148093 5.416174 -1.076030 58 1 0 2.792129 5.720470 -0.224589 59 1 0 2.925142 2.777010 0.799970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2592129 0.1600889 0.1185285 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.0940091094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000179 -0.000028 -0.000080 Rot= 1.000000 0.000030 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) = -1298.97546061 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 0.12607440D+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 0.000301203 0.000114155 -0.000176672 2 6 0.000121943 -0.000566298 0.000476074 3 6 -0.000626173 -0.000168176 -0.000263197 4 6 0.000507697 -0.000365391 0.000190256 5 6 0.000017980 -0.000096214 -0.000220484 6 6 -0.000078867 -0.000299951 0.000328416 7 1 -0.000155814 0.000054045 0.000026169 8 1 -0.000575866 0.000370081 -0.000022148 9 1 0.000075616 0.000099084 -0.000134058 10 1 -0.000047887 0.000154647 0.000016796 11 1 -0.000176257 0.000048832 -0.000111380 12 1 0.000063952 -0.000052092 0.000051925 13 6 0.000976800 -0.000177869 -0.000593191 14 1 -0.000154627 -0.000040378 -0.000008804 15 1 -0.000595587 0.000124317 0.000681083 16 1 -0.000170743 0.000123056 -0.000109317 17 6 0.000220038 -0.000322034 0.000319026 18 1 -0.000191995 -0.000070441 -0.000164274 19 1 -0.000061263 0.000066933 0.000094895 20 1 0.000090743 0.000148432 0.000006882 21 6 0.000222983 0.000173425 0.000069427 22 1 0.000052145 0.000114917 -0.000055746 23 1 0.000013062 0.000043458 0.000164206 24 1 -0.000422907 -0.000337228 -0.000215316 25 6 0.000007674 0.000319064 -0.000372862 26 1 0.000056826 -0.000083383 0.000067613 27 1 -0.000023906 0.000023527 0.000047392 28 6 -0.000435569 -0.000070346 -0.000477369 29 1 0.000221821 -0.000053943 -0.000031378 30 1 -0.000015081 0.000239471 0.000166002 31 6 0.001291282 -0.000187141 0.001451983 32 1 -0.000645097 0.000875871 -0.001647674 33 6 0.000137006 -0.000038596 0.000614873 34 6 0.001083888 0.000337418 -0.000917004 35 1 -0.001106761 0.000013260 0.000921684 36 1 -0.000003910 0.000020804 -0.000079180 37 1 -0.000191548 -0.000261594 0.000038429 38 6 0.000139536 0.000338189 -0.000109200 39 1 0.000061572 0.000018478 0.000027076 40 1 0.000032638 -0.000160339 0.000137337 41 6 0.000211323 0.000323283 -0.000185410 42 1 -0.000037648 -0.000048741 -0.000101814 43 1 0.000039533 -0.000324886 0.000227941 44 6 -0.000075277 0.000080443 -0.000081449 45 6 -0.000069892 -0.000063449 0.000154722 46 1 0.000090807 -0.000026819 -0.000104951 47 6 0.000102289 0.000156821 0.000230992 48 1 0.000056166 -0.000001343 0.000029219 49 1 -0.000277797 -0.000014570 -0.000219443 50 1 0.000207596 -0.000249215 -0.000047991 51 6 -0.000041918 -0.000120735 0.000030073 52 1 -0.000052961 -0.000035061 -0.000051266 53 1 -0.000026423 -0.000025948 0.000028250 54 17 -0.000496686 -0.000094164 -0.000030878 55 7 0.000889806 0.000957626 -0.000386878 56 1 -0.000671772 -0.000237134 -0.001050792 57 1 -0.000895559 -0.000267460 0.001473705 58 1 0.001003062 -0.000508818 -0.000052461 59 1 0.000028805 0.000030119 -0.000049860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647674 RMS 0.000396659 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 = 0.17941 NET REACTION COORDINATE UP TO THIS POINT = 36.02393 # 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 2.493700 1.195362 -0.588472 2 6 0 1.595228 -0.122723 -0.584928 3 6 0 1.880635 -0.937686 0.637612 4 6 0 1.558788 -0.244080 1.919548 5 6 0 2.479230 1.009837 1.977011 6 6 0 2.268969 1.898438 0.762415 7 1 0 0.590007 0.294948 -0.450852 8 1 0 0.528183 0.115509 1.936065 9 1 0 1.729203 -0.885933 2.787020 10 1 0 2.229935 1.548658 2.895540 11 1 0 3.525715 0.705958 2.074156 12 1 0 1.243760 2.290371 0.784713 13 6 0 1.979490 2.124218 -1.696771 14 1 0 2.437477 3.107460 -1.555862 15 1 0 2.246239 1.770329 -2.694738 16 1 0 0.892740 2.249940 -1.651913 17 6 0 3.979805 0.928253 -0.840428 18 1 0 4.141291 0.381303 -1.773357 19 1 0 4.495513 1.887202 -0.931996 20 1 0 4.471008 0.377373 -0.036917 21 6 0 3.055724 -1.858267 0.719579 22 1 0 2.872286 -2.673126 1.422505 23 1 0 3.380230 -2.264921 -0.234716 24 1 0 3.892443 -1.289023 1.139038 25 6 0 1.582289 -0.928028 -1.875047 26 1 0 1.419386 -0.275293 -2.733657 27 1 0 2.534056 -1.439037 -2.047307 28 6 0 0.422758 -1.955174 -1.814081 29 1 0 -0.526912 -1.417699 -1.847562 30 1 0 0.468793 -2.606979 -2.690306 31 6 0 0.001885 -2.362928 0.632957 32 1 0 0.222847 -2.995447 1.490608 33 6 0 0.557844 -2.758604 -0.562161 34 6 0 1.344188 -4.023767 -0.661147 35 1 0 2.220079 -3.925721 -1.305253 36 1 0 1.641501 -4.422885 0.309061 37 1 0 0.697657 -4.773715 -1.135485 38 6 0 -1.162360 -1.430207 0.805260 39 1 0 -1.196449 -1.086626 1.842617 40 1 0 -1.067773 -0.539773 0.179778 41 6 0 -2.526632 -2.079850 0.464916 42 1 0 -2.513393 -2.427819 -0.572575 43 1 0 -2.690704 -2.958716 1.098334 44 6 0 -3.622309 -1.053864 0.664840 45 6 0 -3.934098 -0.241471 -0.356498 46 1 0 -3.431854 -0.398845 -1.310230 47 6 0 -4.213740 -0.991122 2.041663 48 1 0 -4.791170 -1.898864 2.246739 49 1 0 -3.429880 -0.942063 2.804669 50 1 0 -4.870754 -0.135942 2.191794 51 6 0 -4.855316 0.923416 -0.332205 52 1 0 -5.504892 0.949841 -1.206834 53 1 0 -5.466100 0.981774 0.565591 54 17 0 -3.895462 2.467085 -0.399764 55 7 0 3.635636 5.143163 -0.245832 56 1 0 4.201278 5.422551 0.547619 57 1 0 4.149913 5.416422 -1.074826 58 1 0 2.801781 5.719052 -0.222126 59 1 0 2.926234 2.773771 0.800770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2594895 0.1600343 0.1185645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.7000059329 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.97D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000128 0.000060 0.000038 Rot= 1.000000 0.000000 -0.000001 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) = -1298.97552480 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12515917D+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 -0.000248206 -0.000270997 0.000015014 2 6 0.000013051 0.000653908 -0.000229848 3 6 -0.000843438 -0.000474042 -0.000108952 4 6 -0.000555764 0.000390751 0.000008584 5 6 -0.000157976 -0.000360623 0.000268337 6 6 0.000255400 0.000336264 -0.000339736 7 1 0.000345298 -0.000164236 0.000032125 8 1 0.000396071 -0.000217536 0.000028477 9 1 0.000001127 -0.000033195 0.000119560 10 1 -0.000003354 -0.000018002 -0.000008653 11 1 0.000263418 -0.000034860 0.000041041 12 1 -0.000069404 0.000010487 -0.000035089 13 6 -0.000376340 0.000175185 0.000602378 14 1 0.000029311 -0.000021880 -0.000197452 15 1 0.000218822 -0.000174691 -0.000394930 16 1 0.000239082 0.000020221 0.000147753 17 6 -0.000150807 -0.000284018 -0.000055132 18 1 -0.000027585 -0.000027483 0.000034534 19 1 0.000071149 0.000242520 -0.000035590 20 1 0.000182154 -0.000134118 0.000161671 21 6 -0.000139482 -0.000106080 0.000055800 22 1 -0.000092425 -0.000091316 0.000041151 23 1 0.000062098 -0.000010226 -0.000096618 24 1 0.000175345 0.000123062 -0.000022715 25 6 0.000075061 -0.000068374 0.000276127 26 1 -0.000050959 0.000082090 -0.000084577 27 1 -0.000001374 -0.000042690 0.000004235 28 6 0.000261954 -0.000148676 0.000263415 29 1 -0.000281645 0.000123809 0.000043483 30 1 -0.000006523 -0.000088077 -0.000010889 31 6 0.000354703 0.001295343 -0.001394651 32 1 0.000285815 -0.000756220 0.001027647 33 6 -0.000409804 0.000268502 -0.000223356 34 6 -0.000951493 -0.000017934 0.000801857 35 1 0.000760425 0.000001860 -0.000783335 36 1 0.000031884 -0.000040173 0.000109802 37 1 0.000098625 0.000162643 0.000007458 38 6 -0.000038245 0.000197948 -0.000138193 39 1 -0.000018195 -0.000023137 -0.000005845 40 1 -0.000019502 -0.000121115 0.000030705 41 6 0.000340025 -0.000013948 0.000249902 42 1 0.000020340 0.000048752 0.000058309 43 1 -0.000050844 0.000381275 -0.000251677 44 6 0.000285446 -0.000156040 -0.000003960 45 6 0.000070691 -0.000117497 -0.000001445 46 1 -0.000020368 0.000009671 0.000030559 47 6 0.000203865 -0.000215838 -0.000211701 48 1 -0.000161404 -0.000191228 -0.000016853 49 1 0.000238946 0.000016865 0.000208542 50 1 -0.000229786 0.000277239 0.000055430 51 6 -0.000090742 -0.000150391 -0.000042993 52 1 0.000022667 0.000028922 0.000033143 53 1 0.000024687 -0.000011299 -0.000024568 54 17 -0.000580972 -0.000247630 -0.000027431 55 7 -0.000178428 -0.000672033 0.000298570 56 1 0.000445813 0.000094885 0.000533006 57 1 0.000779249 0.000219021 -0.000987225 58 1 -0.000724385 0.000294976 0.000136724 59 1 -0.000073073 0.000049404 0.000008075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394651 RMS 0.000318466 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 = 0.17499 NET REACTION COORDINATE UP TO THIS POINT = 36.19892 # 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 2.493459 1.194572 -0.588507 2 6 0 1.594626 -0.120468 -0.586099 3 6 0 1.873653 -0.940605 0.637414 4 6 0 1.554785 -0.242671 1.919685 5 6 0 2.478461 1.007405 1.977307 6 6 0 2.271339 1.898936 0.761845 7 1 0 0.590539 0.296661 -0.452991 8 1 0 0.526058 0.118381 1.937270 9 1 0 1.722577 -0.884783 2.788052 10 1 0 2.230404 1.547702 2.895403 11 1 0 3.524844 0.700250 2.075069 12 1 0 1.246740 2.292471 0.784199 13 6 0 1.980928 2.124258 -1.695490 14 1 0 2.455792 3.100800 -1.568986 15 1 0 2.232432 1.759745 -2.695284 16 1 0 0.897962 2.267677 -1.636784 17 6 0 3.979771 0.924236 -0.840266 18 1 0 4.140911 0.380288 -1.774959 19 1 0 4.498172 1.882574 -0.927664 20 1 0 4.469421 0.368368 -0.038724 21 6 0 3.050949 -1.859737 0.720337 22 1 0 2.867439 -2.674045 1.424508 23 1 0 3.375136 -2.267549 -0.233862 24 1 0 3.888020 -1.288389 1.137630 25 6 0 1.581864 -0.927167 -1.875142 26 1 0 1.418076 -0.275654 -2.735072 27 1 0 2.533277 -1.438785 -2.047419 28 6 0 0.422234 -1.954173 -1.814429 29 1 0 -0.528638 -1.417082 -1.847098 30 1 0 0.468498 -2.605678 -2.690666 31 6 0 0.007637 -2.354395 0.632190 32 1 0 0.233987 -2.984879 1.493928 33 6 0 0.557950 -2.755710 -0.563806 34 6 0 1.342011 -4.022021 -0.659631 35 1 0 2.215598 -3.930165 -1.315775 36 1 0 1.644499 -4.417509 0.311197 37 1 0 0.689882 -4.771627 -1.127753 38 6 0 -1.160304 -1.425921 0.804710 39 1 0 -1.194905 -1.081754 1.841729 40 1 0 -1.067012 -0.535970 0.179617 41 6 0 -2.521803 -2.077598 0.464957 42 1 0 -2.507680 -2.424617 -0.572600 43 1 0 -2.686260 -2.955187 1.096849 44 6 0 -3.619150 -1.054361 0.665261 45 6 0 -3.932939 -0.242779 -0.356244 46 1 0 -3.429810 -0.399100 -1.309645 47 6 0 -4.211983 -0.994235 2.041827 48 1 0 -4.773393 -1.911774 2.250786 49 1 0 -3.429192 -0.926522 2.805297 50 1 0 -4.885913 -0.150213 2.187669 51 6 0 -4.856357 0.920370 -0.332331 52 1 0 -5.505999 0.945651 -1.206752 53 1 0 -5.467209 0.977303 0.565507 54 17 0 -3.898624 2.465301 -0.399826 55 7 0 3.640350 5.143030 -0.246127 56 1 0 4.205431 5.413138 0.553154 57 1 0 4.164342 5.418960 -1.071742 58 1 0 2.807886 5.722481 -0.222691 59 1 0 2.929477 2.773065 0.800618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2597244 0.1600383 0.1186174 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.2743732922 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.97D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000182 -0.000034 0.000063 Rot= 1.000000 -0.000006 -0.000001 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) = -1298.97556569 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 0.12195055D+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 0.000600065 -0.000347823 0.000137350 2 6 0.000289013 -0.000522090 0.000398950 3 6 -0.000780141 0.000115837 -0.000280634 4 6 0.000149652 -0.000448772 0.000034588 5 6 0.000357795 0.000329808 -0.000217188 6 6 -0.000031117 -0.000696713 0.000457565 7 1 -0.000534750 0.000246901 -0.000005211 8 1 -0.000364092 0.000149893 -0.000100451 9 1 0.000054539 0.000057829 -0.000094814 10 1 0.000058994 -0.000074887 -0.000002248 11 1 -0.000272731 0.000194084 -0.000035536 12 1 -0.000082336 0.000012817 0.000040557 13 6 0.000630166 -0.000179442 -0.000776492 14 1 0.000073999 0.000335704 0.000181529 15 1 -0.000313781 0.000165565 0.000437209 16 1 -0.000341322 -0.000072853 -0.000141350 17 6 -0.000097039 -0.000029532 0.000037441 18 1 -0.000060473 -0.000006960 -0.000043116 19 1 -0.000016591 -0.000021240 -0.000028298 20 1 -0.000014831 0.000069047 0.000018819 21 6 -0.000160419 -0.000010803 0.000288662 22 1 0.000145265 0.000097008 -0.000094991 23 1 0.000013390 -0.000006772 0.000050968 24 1 -0.000218049 -0.000182303 -0.000089527 25 6 -0.000025498 0.000307773 -0.000252615 26 1 0.000055666 -0.000120199 0.000150453 27 1 0.000018014 -0.000007064 0.000038791 28 6 -0.000525753 0.000248967 -0.000416785 29 1 0.000260030 -0.000033032 -0.000035036 30 1 -0.000009604 -0.000134242 -0.000105230 31 6 0.000960690 0.000489600 0.001258367 32 1 -0.000340630 0.000306193 -0.000694549 33 6 0.000263013 -0.000245634 0.000166320 34 6 0.001189542 -0.000024183 -0.001269811 35 1 -0.001525416 -0.000150721 0.001327753 36 1 -0.000043853 0.000115776 -0.000453172 37 1 0.000172751 0.000134783 0.000279092 38 6 0.000507131 0.000279315 0.000273958 39 1 0.000055915 -0.000054419 0.000039772 40 1 -0.000065482 0.000326051 -0.000237829 41 6 0.000168908 0.000467716 -0.000424444 42 1 -0.000098054 -0.000058543 -0.000106146 43 1 0.000009435 -0.000646062 0.000416662 44 6 -0.000238363 0.000250636 -0.000123424 45 6 0.000090523 -0.000143910 0.000112372 46 1 -0.000021896 0.000025239 -0.000008459 47 6 -0.000155820 -0.000066571 0.000006492 48 1 0.000060196 0.000134117 0.000007395 49 1 -0.000022206 -0.000044520 0.000000227 50 1 0.000296338 -0.000225879 -0.000097085 51 6 -0.000015696 -0.000187236 0.000060755 52 1 -0.000010219 0.000035985 -0.000069410 53 1 0.000036290 0.000048800 -0.000018130 54 17 -0.000630673 -0.000256989 -0.000016305 55 7 0.001724228 0.000318078 -0.000467028 56 1 -0.000661530 -0.000144263 -0.000547436 57 1 -0.000906409 -0.000274668 0.000991565 58 1 0.000197964 0.000040290 0.000007376 59 1 0.000145266 0.000114511 0.000031764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724228 RMS 0.000382583 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 = 0.18155 NET REACTION COORDINATE UP TO THIS POINT = 36.38048 # 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 2.494443 1.192564 -0.588064 2 6 0 1.591784 -0.120279 -0.586639 3 6 0 1.865710 -0.943091 0.636605 4 6 0 1.551702 -0.242497 1.919146 5 6 0 2.478747 1.005683 1.977401 6 6 0 2.272757 1.896550 0.763042 7 1 0 0.587235 0.300667 -0.456719 8 1 0 0.523562 0.123261 1.936834 9 1 0 1.717522 -0.885575 2.786944 10 1 0 2.232330 1.545040 2.896212 11 1 0 3.524015 0.697687 2.075013 12 1 0 1.248797 2.292375 0.785463 13 6 0 1.984450 2.125795 -1.695378 14 1 0 2.464311 3.100959 -1.568298 15 1 0 2.230297 1.760149 -2.695029 16 1 0 0.901123 2.274181 -1.635854 17 6 0 3.979706 0.921476 -0.840083 18 1 0 4.140556 0.377554 -1.774885 19 1 0 4.499357 1.879025 -0.927292 20 1 0 4.468371 0.364756 -0.038763 21 6 0 3.045495 -1.860828 0.721783 22 1 0 2.864479 -2.674598 1.426959 23 1 0 3.371261 -2.270141 -0.231465 24 1 0 3.881095 -1.287720 1.138145 25 6 0 1.580437 -0.926257 -1.876167 26 1 0 1.417653 -0.275167 -2.735848 27 1 0 2.532218 -1.437738 -2.047027 28 6 0 0.420825 -1.954255 -1.817028 29 1 0 -0.529450 -1.417287 -1.850865 30 1 0 0.468757 -2.608269 -2.691907 31 6 0 0.016674 -2.342934 0.635374 32 1 0 0.241781 -2.971777 1.496005 33 6 0 0.559106 -2.753035 -0.563872 34 6 0 1.339981 -4.020616 -0.660896 35 1 0 2.210702 -3.930534 -1.312862 36 1 0 1.642332 -4.416107 0.309004 37 1 0 0.685692 -4.768771 -1.126492 38 6 0 -1.156223 -1.418305 0.804735 39 1 0 -1.192789 -1.073240 1.841340 40 1 0 -1.067994 -0.527646 0.177843 41 6 0 -2.516674 -2.076511 0.465333 42 1 0 -2.502438 -2.424923 -0.571980 43 1 0 -2.675941 -2.955680 1.099428 44 6 0 -3.618055 -1.056043 0.665087 45 6 0 -3.932565 -0.244533 -0.356045 46 1 0 -3.429084 -0.399399 -1.309470 47 6 0 -4.210764 -0.996824 2.041535 48 1 0 -4.769973 -1.915168 2.251656 49 1 0 -3.428050 -0.926383 2.805150 50 1 0 -4.885526 -0.154149 2.186021 51 6 0 -4.857651 0.917336 -0.332258 52 1 0 -5.507152 0.941599 -1.206888 53 1 0 -5.468488 0.973952 0.565522 54 17 0 -3.902437 2.463688 -0.399992 55 7 0 3.646313 5.141739 -0.246459 56 1 0 4.206266 5.410815 0.555878 57 1 0 4.169017 5.421891 -1.068967 58 1 0 2.812930 5.719857 -0.222964 59 1 0 2.933254 2.769601 0.802278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2599562 0.1600120 0.1186660 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.7962209815 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= 0.000106 0.000059 0.000052 Rot= 1.000000 -0.000006 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) = -1298.97564516 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 0.12110032D+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 -0.000421087 0.000093483 -0.000210875 2 6 -0.000051338 0.000419281 -0.000110919 3 6 -0.000896317 -0.000646201 -0.000019329 4 6 -0.000310197 0.000447774 0.000172426 5 6 -0.000265261 -0.000525151 0.000087894 6 6 0.000223202 0.000249323 -0.000119857 7 1 0.000374062 -0.000185014 -0.000002574 8 1 0.000279389 -0.000137394 0.000034608 9 1 -0.000009981 0.000035760 0.000064196 10 1 -0.000054502 0.000117943 0.000054377 11 1 0.000234851 -0.000109182 -0.000040765 12 1 0.000057648 -0.000046987 -0.000021855 13 6 -0.000022919 0.000224341 0.000429997 14 1 -0.000237386 -0.000284826 -0.000010309 15 1 0.000146006 -0.000014121 -0.000122196 16 1 0.000301125 -0.000116407 0.000031704 17 6 0.000159786 -0.000371191 0.000011545 18 1 -0.000060992 -0.000002647 -0.000038782 19 1 -0.000024854 0.000055580 -0.000002732 20 1 0.000110391 -0.000000737 0.000081621 21 6 -0.000105167 0.000076271 0.000001220 22 1 -0.000053742 0.000043345 -0.000035499 23 1 -0.000023065 0.000075857 0.000097121 24 1 0.000004845 -0.000047887 -0.000072867 25 6 0.000070161 0.000018908 0.000062464 26 1 -0.000036831 0.000091943 -0.000163235 27 1 -0.000004833 -0.000009698 0.000014359 28 6 0.000010991 -0.000278355 0.000162911 29 1 -0.000075870 0.000021676 0.000023376 30 1 -0.000009479 0.000163676 0.000159433 31 6 0.000768012 0.001134828 -0.001315103 32 1 0.000090366 -0.000372478 0.000409242 33 6 -0.000519411 0.000410854 0.000208803 34 6 -0.000857179 0.000185666 0.001026184 35 1 0.000811067 0.000084528 -0.000860167 36 1 0.000016314 -0.000093743 0.000157452 37 1 -0.000133025 -0.000107786 -0.000091427 38 6 -0.000092338 0.000426545 -0.000297828 39 1 -0.000006505 -0.000018580 -0.000018707 40 1 0.000084255 -0.000385372 0.000248324 41 6 0.000484465 0.000044652 0.000318755 42 1 0.000009254 0.000020090 0.000022141 43 1 -0.000043465 0.000340575 -0.000229170 44 6 0.000401650 -0.000245978 0.000071934 45 6 0.000051436 -0.000074584 -0.000056564 46 1 0.000023677 -0.000002892 -0.000007885 47 6 0.000242638 -0.000184939 0.000073112 48 1 -0.000027270 0.000035011 -0.000003117 49 1 -0.000086086 -0.000074658 -0.000120803 50 1 -0.000066158 0.000081107 0.000036880 51 6 -0.000058020 -0.000154751 0.000002172 52 1 -0.000014363 0.000014785 -0.000016458 53 1 -0.000016630 0.000001072 0.000003595 54 17 -0.000577097 -0.000264876 -0.000023793 55 7 0.000074422 0.000016281 0.000528244 56 1 -0.000003821 -0.000078126 -0.000273262 57 1 0.000313149 0.000117410 -0.000264856 58 1 -0.000029491 -0.000109191 -0.000009052 59 1 -0.000148484 -0.000104812 -0.000036102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315103 RMS 0.000280222 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 = 0.17757 NET REACTION COORDINATE UP TO THIS POINT = 36.55805 # 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 2.494393 1.191616 -0.588392 2 6 0 1.590457 -0.118879 -0.587799 3 6 0 1.856951 -0.946806 0.636751 4 6 0 1.547088 -0.241217 1.919809 5 6 0 2.477971 1.002179 1.977116 6 6 0 2.274661 1.895262 0.763014 7 1 0 0.586811 0.302044 -0.459950 8 1 0 0.520897 0.127557 1.938540 9 1 0 1.710038 -0.884585 2.787825 10 1 0 2.234737 1.544735 2.895399 11 1 0 3.522907 0.689305 2.073128 12 1 0 1.251697 2.292764 0.785400 13 6 0 1.986399 2.125706 -1.694043 14 1 0 2.459186 3.102110 -1.561208 15 1 0 2.240074 1.765311 -2.693891 16 1 0 0.903265 2.267682 -1.639759 17 6 0 3.980228 0.917349 -0.839975 18 1 0 4.138650 0.372697 -1.774828 19 1 0 4.500759 1.874250 -0.927625 20 1 0 4.468577 0.360363 -0.038614 21 6 0 3.039851 -1.860908 0.722685 22 1 0 2.860135 -2.674007 1.428940 23 1 0 3.364912 -2.270963 -0.229932 24 1 0 3.874780 -1.286121 1.136893 25 6 0 1.579697 -0.924618 -1.877460 26 1 0 1.415419 -0.273742 -2.737857 27 1 0 2.531493 -1.435823 -2.048471 28 6 0 0.420201 -1.953721 -1.818138 29 1 0 -0.530203 -1.417076 -1.852516 30 1 0 0.469094 -2.607129 -2.692505 31 6 0 0.023791 -2.331882 0.634660 32 1 0 0.252229 -2.958110 1.498058 33 6 0 0.559594 -2.749384 -0.565061 34 6 0 1.336582 -4.019047 -0.658621 35 1 0 2.204821 -3.935516 -1.322367 36 1 0 1.643441 -4.410992 0.311865 37 1 0 0.675202 -4.767207 -1.117429 38 6 0 -1.153109 -1.412034 0.803823 39 1 0 -1.189807 -1.065627 1.839863 40 1 0 -1.065716 -0.522636 0.177544 41 6 0 -2.510413 -2.074337 0.465994 42 1 0 -2.495636 -2.423974 -0.570920 43 1 0 -2.667647 -2.952339 1.100511 44 6 0 -3.614503 -1.057014 0.665381 45 6 0 -3.931159 -0.246263 -0.355905 46 1 0 -3.426376 -0.399822 -1.309005 47 6 0 -4.208218 -0.999788 2.041628 48 1 0 -4.772089 -1.916113 2.248455 49 1 0 -3.425652 -0.937091 2.805020 50 1 0 -4.879104 -0.154323 2.189077 51 6 0 -4.858677 0.913825 -0.332438 52 1 0 -5.507901 0.936391 -1.207455 53 1 0 -5.470321 0.969073 0.565018 54 17 0 -3.905763 2.461802 -0.399971 55 7 0 3.651205 5.141246 -0.246590 56 1 0 4.209070 5.404217 0.558488 57 1 0 4.179999 5.424831 -1.065159 58 1 0 2.818721 5.719770 -0.223559 59 1 0 2.936368 2.766395 0.803138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602510 0.1600399 0.1187478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.6298327209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= 0.000147 -0.000019 0.000041 Rot= 1.000000 -0.000009 0.000002 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) = -1298.97572370 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 0.12170480D+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 0.000278792 -0.000705392 0.000326829 2 6 0.000294804 -0.000191165 0.000261489 3 6 -0.001102458 0.000139039 -0.000430324 4 6 -0.000090150 -0.000036524 -0.000121635 5 6 0.000362230 -0.000057261 0.000068867 6 6 0.000070883 -0.000514032 0.000054136 7 1 -0.000253053 0.000207426 0.000005744 8 1 -0.000207883 0.000057826 -0.000034917 9 1 0.000057584 -0.000045509 0.000158084 10 1 0.000084358 -0.000198107 -0.000043116 11 1 -0.000314755 0.000244565 0.000015902 12 1 -0.000162759 0.000066971 0.000039976 13 6 0.000327306 -0.000211518 -0.000239853 14 1 0.000244564 0.000461744 0.000044788 15 1 0.000032720 -0.000017300 -0.000044036 16 1 -0.000570571 0.000030401 0.000006403 17 6 -0.000366785 -0.000189782 -0.000054853 18 1 0.000084339 0.000046458 0.000007165 19 1 0.000074428 0.000088744 -0.000085675 20 1 0.000005233 0.000007414 0.000053702 21 6 -0.000369088 -0.000173366 0.000353914 22 1 0.000094239 -0.000048154 -0.000008501 23 1 0.000129104 -0.000123313 -0.000201000 24 1 0.000063710 0.000029834 0.000000456 25 6 -0.000107113 0.000261916 -0.000097389 26 1 0.000066199 -0.000152476 0.000175068 27 1 0.000030755 -0.000028560 -0.000021331 28 6 -0.000056009 0.000254569 -0.000198704 29 1 -0.000077639 0.000059875 0.000060785 30 1 0.000016410 -0.000192150 -0.000148483 31 6 0.001200089 0.000955617 0.000745199 32 1 -0.000204681 -0.000007261 -0.000373790 33 6 -0.000027069 -0.000168060 -0.000083667 34 6 0.000843277 -0.000117272 -0.001183767 35 1 -0.001395969 -0.000156869 0.001179136 36 1 0.000016644 0.000052587 -0.000305384 37 1 0.000328365 0.000351757 0.000345272 38 6 0.000295659 0.000192747 0.000228960 39 1 -0.000004921 -0.000094096 0.000027482 40 1 -0.000100241 0.000395528 -0.000336321 41 6 0.000268518 0.000267341 -0.000188986 42 1 -0.000068171 0.000025356 -0.000008451 43 1 -0.000054286 -0.000203776 0.000144301 44 6 0.000057140 0.000017856 -0.000086997 45 6 0.000211267 -0.000156602 0.000049821 46 1 -0.000048853 0.000039863 0.000041294 47 6 -0.000022258 -0.000261654 -0.000216689 48 1 -0.000027217 0.000034469 -0.000077985 49 1 0.000186958 0.000058730 0.000248348 50 1 0.000044925 0.000025435 0.000005639 51 6 -0.000053695 -0.000225675 -0.000025887 52 1 0.000037862 0.000064468 0.000033655 53 1 0.000058057 0.000023348 -0.000033782 54 17 -0.000678327 -0.000351561 -0.000018151 55 7 0.000911488 -0.000254017 -0.000500058 56 1 0.000054936 0.000071628 0.000296324 57 1 -0.000381223 -0.000100057 0.000225610 58 1 -0.000244338 0.000233649 -0.000036973 59 1 0.000156668 0.000214350 0.000002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395969 RMS 0.000312312 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 = 0.18452 NET REACTION COORDINATE UP TO THIS POINT = 36.74256 # 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 2.493961 1.188597 -0.587961 2 6 0 1.588447 -0.118201 -0.588303 3 6 0 1.848441 -0.949676 0.636083 4 6 0 1.543153 -0.240406 1.919522 5 6 0 2.477592 0.999758 1.977417 6 6 0 2.276228 1.893605 0.763320 7 1 0 0.584856 0.306002 -0.463101 8 1 0 0.517839 0.132901 1.938243 9 1 0 1.702590 -0.884242 2.788560 10 1 0 2.235795 1.541039 2.896401 11 1 0 3.521120 0.686601 2.073768 12 1 0 1.254326 2.294847 0.786306 13 6 0 1.988655 2.126195 -1.694169 14 1 0 2.459402 3.104241 -1.555329 15 1 0 2.250609 1.769797 -2.693772 16 1 0 0.903409 2.265089 -1.646526 17 6 0 3.978982 0.913917 -0.839869 18 1 0 4.139266 0.367430 -1.773354 19 1 0 4.501166 1.870127 -0.930006 20 1 0 4.466459 0.358639 -0.036829 21 6 0 3.034370 -1.862428 0.724296 22 1 0 2.857359 -2.674578 1.432587 23 1 0 3.360240 -2.275151 -0.227773 24 1 0 3.868742 -1.284827 1.136002 25 6 0 1.578585 -0.923359 -1.878046 26 1 0 1.415259 -0.273129 -2.738333 27 1 0 2.530293 -1.434873 -2.048639 28 6 0 0.419101 -1.952788 -1.819991 29 1 0 -0.532173 -1.416725 -1.852978 30 1 0 0.468729 -2.607163 -2.693943 31 6 0 0.033585 -2.319910 0.636606 32 1 0 0.261676 -2.945813 1.498151 33 6 0 0.560404 -2.746646 -0.566272 34 6 0 1.334525 -4.017410 -0.658955 35 1 0 2.199549 -3.935849 -1.319193 36 1 0 1.641634 -4.408526 0.311266 37 1 0 0.671271 -4.763974 -1.114608 38 6 0 -1.149884 -1.405623 0.803685 39 1 0 -1.188710 -1.059056 1.839482 40 1 0 -1.068076 -0.514805 0.176200 41 6 0 -2.505333 -2.073006 0.466077 42 1 0 -2.490237 -2.422388 -0.570776 43 1 0 -2.660656 -2.951057 1.101125 44 6 0 -3.611564 -1.058014 0.665549 45 6 0 -3.929425 -0.247686 -0.355574 46 1 0 -3.424473 -0.399808 -1.308647 47 6 0 -4.206578 -1.002658 2.041354 48 1 0 -4.778379 -1.915457 2.241933 49 1 0 -3.424743 -0.949148 2.807413 50 1 0 -4.871074 -0.152440 2.191920 51 6 0 -4.859223 0.910615 -0.332032 52 1 0 -5.508838 0.932345 -1.206571 53 1 0 -5.470435 0.964587 0.565688 54 17 0 -3.909120 2.460095 -0.399997 55 7 0 3.656514 5.140750 -0.247066 56 1 0 4.208098 5.400538 0.564551 57 1 0 4.191507 5.424985 -1.061266 58 1 0 2.824217 5.721616 -0.229924 59 1 0 2.941284 2.763024 0.803066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605023 0.1600583 0.1188208 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.3239453292 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.95D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000102 0.000059 0.000054 Rot= 1.000000 -0.000004 0.000012 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) = -1298.97581758 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 0.12631601D+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 -0.000033870 0.000361593 -0.000277167 2 6 -0.000281941 0.000148610 0.000031746 3 6 -0.001179143 -0.000754202 0.000069956 4 6 -0.000382064 0.000195153 0.000205170 5 6 -0.000411452 -0.000054945 -0.000088752 6 6 0.000200139 -0.000109014 0.000218344 7 1 0.000202898 -0.000149088 -0.000018632 8 1 0.000236979 -0.000119134 -0.000013432 9 1 0.000033984 0.000103751 -0.000152352 10 1 -0.000030357 0.000135383 0.000054961 11 1 0.000405107 -0.000190850 -0.000009169 12 1 0.000045367 -0.000071158 -0.000030176 13 6 0.000228881 0.000127155 0.000065923 14 1 -0.000212959 -0.000291475 -0.000031408 15 1 -0.000163699 0.000001466 0.000147182 16 1 0.000347584 -0.000044262 0.000018285 17 6 0.000289313 -0.000195913 0.000033282 18 1 -0.000105720 -0.000035462 0.000005266 19 1 -0.000162219 -0.000049246 0.000048755 20 1 0.000130974 -0.000019730 0.000033193 21 6 -0.000165943 -0.000006808 0.000062622 22 1 -0.000011372 0.000082891 -0.000067264 23 1 -0.000013817 0.000121271 0.000185236 24 1 -0.000070453 -0.000109851 -0.000110687 25 6 -0.000007126 0.000083322 0.000057945 26 1 -0.000053255 0.000116698 -0.000144343 27 1 0.000043249 -0.000037613 0.000027705 28 6 -0.000388398 -0.000040293 -0.000055048 29 1 0.000228017 -0.000039608 -0.000041053 30 1 -0.000017291 -0.000005884 -0.000002124 31 6 0.000825525 0.001515917 -0.001158216 32 1 0.000078379 -0.000489826 0.000632086 33 6 -0.000300915 0.000314027 0.000362894 34 6 -0.000920109 0.000272225 0.001077423 35 1 0.000916901 -0.000004140 -0.000961790 36 1 -0.000029305 -0.000019238 0.000044884 37 1 -0.000159909 -0.000171817 -0.000121715 38 6 0.000299493 0.000680670 -0.000262517 39 1 0.000028531 -0.000017972 0.000020761 40 1 0.000086042 -0.000380355 0.000268340 41 6 0.000573058 0.000277173 -0.000006200 42 1 -0.000047656 -0.000057156 -0.000082601 43 1 0.000001947 -0.000187808 0.000096351 44 6 0.000138548 0.000020509 -0.000006379 45 6 0.000084739 -0.000051247 0.000013101 46 1 0.000025993 0.000001206 -0.000034117 47 6 0.000213050 -0.000076328 0.000138033 48 1 0.000023927 0.000025475 0.000047528 49 1 -0.000184065 -0.000069740 -0.000210577 50 1 0.000079625 -0.000085080 -0.000052323 51 6 0.000038347 -0.000208214 0.000071576 52 1 -0.000022315 0.000003937 -0.000058390 53 1 0.000006409 0.000036580 0.000010220 54 17 -0.000650037 -0.000312203 -0.000014309 55 7 0.000320285 0.000388959 0.000154248 56 1 -0.000316808 -0.000050929 -0.000524575 57 1 -0.000161311 -0.000074078 0.000309285 58 1 0.000495942 -0.000306997 0.000042762 59 1 -0.000145723 -0.000126308 -0.000019748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515917 RMS 0.000306129 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 = 0.18302 NET REACTION COORDINATE UP TO THIS POINT = 36.92559 # 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 2.494601 1.187937 -0.587985 2 6 0 1.585914 -0.117618 -0.589110 3 6 0 1.838356 -0.954218 0.636168 4 6 0 1.539297 -0.239504 1.920086 5 6 0 2.477058 0.997174 1.977297 6 6 0 2.277309 1.891278 0.764200 7 1 0 0.582905 0.307935 -0.467003 8 1 0 0.515883 0.136466 1.940789 9 1 0 1.697458 -0.883873 2.788226 10 1 0 2.238511 1.540359 2.896280 11 1 0 3.520724 0.679221 2.072378 12 1 0 1.255796 2.293140 0.786654 13 6 0 1.991015 2.125975 -1.693205 14 1 0 2.461895 3.102893 -1.554004 15 1 0 2.250635 1.769560 -2.692967 16 1 0 0.906711 2.266251 -1.644690 17 6 0 3.979783 0.911198 -0.839502 18 1 0 4.138201 0.364057 -1.772879 19 1 0 4.501607 1.866721 -0.929719 20 1 0 4.467088 0.355372 -0.036860 21 6 0 3.028450 -1.863063 0.725776 22 1 0 2.854243 -2.674918 1.434920 23 1 0 3.354776 -2.276237 -0.225412 24 1 0 3.861597 -1.282936 1.135615 25 6 0 1.577468 -0.922282 -1.879172 26 1 0 1.413123 -0.272019 -2.739978 27 1 0 2.529636 -1.433486 -2.049372 28 6 0 0.417904 -1.952958 -1.822225 29 1 0 -0.532235 -1.416521 -1.856658 30 1 0 0.469058 -2.608770 -2.695181 31 6 0 0.042416 -2.307745 0.636989 32 1 0 0.273609 -2.931260 1.502284 33 6 0 0.561257 -2.743290 -0.567110 34 6 0 1.331273 -4.015963 -0.657872 35 1 0 2.193725 -3.942123 -1.329673 36 1 0 1.642636 -4.404474 0.312041 37 1 0 0.660718 -4.761715 -1.107144 38 6 0 -1.145907 -1.398668 0.803012 39 1 0 -1.185828 -1.052190 1.838721 40 1 0 -1.065889 -0.508198 0.176557 41 6 0 -2.499088 -2.071456 0.466364 42 1 0 -2.484406 -2.422819 -0.570127 43 1 0 -2.649691 -2.950197 1.103428 44 6 0 -3.609037 -1.059355 0.665336 45 6 0 -3.927909 -0.249132 -0.355473 46 1 0 -3.421872 -0.399501 -1.308412 47 6 0 -4.204619 -1.005409 2.040901 48 1 0 -4.780569 -1.916101 2.239074 49 1 0 -3.423210 -0.958561 2.806876 50 1 0 -4.864782 -0.152622 2.193106 51 6 0 -4.859624 0.907681 -0.331721 52 1 0 -5.509484 0.928044 -1.206336 53 1 0 -5.470804 0.960884 0.566062 54 17 0 -3.911907 2.458578 -0.399958 55 7 0 3.660465 5.140230 -0.247297 56 1 0 4.211676 5.401658 0.561960 57 1 0 4.193469 5.423789 -1.061380 58 1 0 2.828549 5.719234 -0.229276 59 1 0 2.942714 2.759677 0.804875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2607496 0.1600996 0.1189058 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.0712446314 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.95D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000115 -0.000029 0.000011 Rot= 1.000000 0.000001 -0.000007 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) = -1298.97592370 A.U. after 11 cycles NFock= 11 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 0.13080807D+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 -0.000229700 -0.000857122 0.000248479 2 6 0.000271107 0.000151118 0.000089274 3 6 -0.001198854 -0.000236557 -0.000281110 4 6 -0.000133067 0.000108752 -0.000050977 5 6 0.000422420 -0.000725369 0.000191833 6 6 0.000147627 0.000038912 -0.000257802 7 1 0.000056297 0.000051769 0.000010124 8 1 -0.000271209 0.000091236 0.000006386 9 1 0.000058910 -0.000105333 0.000267963 10 1 0.000018135 -0.000046700 -0.000011223 11 1 -0.000403663 0.000255016 -0.000036555 12 1 -0.000060183 0.000018415 0.000027986 13 6 0.000091398 0.000024277 0.000085942 14 1 0.000117743 0.000217767 -0.000072669 15 1 0.000031483 -0.000048637 -0.000078031 16 1 -0.000168800 0.000025073 0.000031638 17 6 -0.000321702 -0.000558625 0.000018947 18 1 0.000025488 0.000023665 -0.000043089 19 1 0.000182947 0.000320119 -0.000047927 20 1 0.000083167 -0.000018272 0.000098464 21 6 -0.000313488 0.000051291 0.000261750 22 1 -0.000019549 -0.000012964 0.000003073 23 1 0.000102443 -0.000073201 -0.000140320 24 1 -0.000091829 -0.000073285 -0.000097386 25 6 0.000001271 0.000197143 -0.000170162 26 1 0.000046020 -0.000150605 0.000135329 27 1 -0.000084585 0.000035438 0.000016796 28 6 0.000164643 -0.000229398 -0.000076540 29 1 -0.000251232 0.000078311 0.000052688 30 1 0.000001512 0.000093745 0.000102116 31 6 0.001539582 0.001087455 0.000714483 32 1 -0.000326171 0.000183625 -0.000661573 33 6 -0.000148343 0.000066033 -0.000272573 34 6 0.000660702 -0.000037041 -0.001093678 35 1 -0.001252283 -0.000049426 0.001020159 36 1 0.000056822 -0.000000157 -0.000100932 37 1 0.000191305 0.000232072 0.000280343 38 6 0.000106333 0.000260975 0.000011823 39 1 0.000008340 -0.000024301 -0.000001887 40 1 -0.000047932 0.000117686 -0.000136904 41 6 0.000519699 -0.000090443 0.000233707 42 1 0.000017689 0.000050170 0.000055065 43 1 -0.000082666 0.000398742 -0.000281813 44 6 0.000471722 -0.000241570 0.000084714 45 6 0.000178703 -0.000053935 -0.000096867 46 1 -0.000024196 0.000012470 0.000041598 47 6 0.000142350 -0.000348626 -0.000144702 48 1 -0.000033466 0.000008154 -0.000021238 49 1 0.000103025 0.000047723 0.000085630 50 1 -0.000092880 0.000098189 0.000044182 51 6 -0.000026031 -0.000214090 -0.000045913 52 1 0.000037214 0.000028305 0.000041728 53 1 0.000000638 0.000010819 0.000008965 54 17 -0.000664205 -0.000348297 -0.000026175 55 7 -0.000049044 -0.000705122 -0.000004548 56 1 0.000519358 0.000175960 0.000679397 57 1 0.000397974 0.000191782 -0.000663246 58 1 -0.000534905 0.000297872 -0.000033672 59 1 0.000055913 0.000198995 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539582 RMS 0.000322085 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 = 0.18491 NET REACTION COORDINATE UP TO THIS POINT = 37.11049 # 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 2.493558 1.184871 -0.587732 2 6 0 1.584472 -0.116528 -0.589790 3 6 0 1.828811 -0.957761 0.636079 4 6 0 1.534730 -0.238764 1.920807 5 6 0 2.476688 0.993613 1.977375 6 6 0 2.278809 1.890210 0.764014 7 1 0 0.581657 0.310922 -0.470756 8 1 0 0.512143 0.141910 1.941968 9 1 0 1.689419 -0.883574 2.790376 10 1 0 2.240300 1.538035 2.896334 11 1 0 3.518752 0.674912 2.071370 12 1 0 1.258177 2.294111 0.787264 13 6 0 1.992428 2.126264 -1.692654 14 1 0 2.470039 3.101000 -1.556399 15 1 0 2.247449 1.767118 -2.692931 16 1 0 0.908918 2.272848 -1.640896 17 6 0 3.978750 0.907162 -0.839172 18 1 0 4.137605 0.362170 -1.773913 19 1 0 4.502938 1.862785 -0.927077 20 1 0 4.465255 0.349352 -0.036957 21 6 0 3.022756 -1.863365 0.726885 22 1 0 2.849780 -2.675121 1.436436 23 1 0 3.350148 -2.277597 -0.223912 24 1 0 3.854486 -1.282054 1.135443 25 6 0 1.576904 -0.921175 -1.879777 26 1 0 1.413020 -0.272579 -2.741345 27 1 0 2.528574 -1.432877 -2.048890 28 6 0 0.417091 -1.952576 -1.823326 29 1 0 -0.533865 -1.416378 -1.856603 30 1 0 0.468748 -2.607265 -2.696254 31 6 0 0.052773 -2.295263 0.638168 32 1 0 0.281981 -2.919396 1.500604 33 6 0 0.561511 -2.740886 -0.568935 34 6 0 1.328241 -4.014874 -0.657930 35 1 0 2.186402 -3.943146 -1.328780 36 1 0 1.641430 -4.401158 0.312435 37 1 0 0.653999 -4.759867 -1.102035 38 6 0 -1.142363 -1.392683 0.802956 39 1 0 -1.183153 -1.045431 1.838297 40 1 0 -1.066108 -0.501643 0.176268 41 6 0 -2.492849 -2.069538 0.466522 42 1 0 -2.477113 -2.420145 -0.570062 43 1 0 -2.643796 -2.947117 1.102166 44 6 0 -3.604943 -1.060055 0.665560 45 6 0 -3.925847 -0.250311 -0.355269 46 1 0 -3.419033 -0.399137 -1.307952 47 6 0 -4.202432 -1.008419 2.040571 48 1 0 -4.780589 -1.918519 2.235302 49 1 0 -3.421849 -0.964958 2.807892 50 1 0 -4.861720 -0.154770 2.194303 51 6 0 -4.859914 0.904746 -0.331530 52 1 0 -5.509985 0.923820 -1.205934 53 1 0 -5.471073 0.956729 0.566396 54 17 0 -3.914663 2.457083 -0.400084 55 7 0 3.663832 5.139902 -0.247548 56 1 0 4.211459 5.398867 0.566888 57 1 0 4.205511 5.423169 -1.058538 58 1 0 2.832285 5.722021 -0.235534 59 1 0 2.946012 2.757478 0.804875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2609956 0.1601665 0.1190018 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.9173820099 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.94D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000067 0.000055 0.000036 Rot= 1.000000 -0.000001 0.000005 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) = -1298.97605017 A.U. after 11 cycles NFock= 11 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 0.13422632D+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 0.000250917 0.000283388 -0.000059189 2 6 -0.000455837 0.000008037 0.000095929 3 6 -0.001498339 -0.000554565 -0.000081651 4 6 -0.000451435 0.000193732 0.000159903 5 6 -0.000483754 0.000256346 -0.000098424 6 6 0.000156813 -0.000577187 0.000287260 7 1 0.000083506 -0.000048055 -0.000007691 8 1 0.000279813 -0.000107517 -0.000003601 9 1 0.000029009 0.000140536 -0.000225993 10 1 0.000047751 -0.000065040 -0.000034331 11 1 0.000385675 -0.000163319 0.000054312 12 1 -0.000109694 0.000012933 0.000016179 13 6 0.000408774 -0.000038599 0.000129156 14 1 -0.000123860 -0.000161194 0.000003341 15 1 -0.000067080 0.000029789 0.000028802 16 1 -0.000049370 0.000007435 -0.000017369 17 6 0.000203547 -0.000140473 0.000042513 18 1 0.000008247 0.000001349 0.000061774 19 1 -0.000226558 -0.000222547 0.000003712 20 1 -0.000027779 0.000035365 -0.000122237 21 6 -0.000631969 -0.000355313 0.000090966 22 1 0.000037246 -0.000064439 0.000027204 23 1 0.000033605 0.000024160 0.000010972 24 1 0.000196183 0.000160824 0.000054493 25 6 -0.000146782 0.000015670 0.000165926 26 1 -0.000050309 0.000044584 -0.000046142 27 1 0.000130405 -0.000077213 -0.000026986 28 6 -0.000358861 0.000311268 -0.000236676 29 1 0.000128475 -0.000001399 -0.000000444 30 1 0.000020054 -0.000211341 -0.000187279 31 6 0.001166297 0.001727973 -0.000992341 32 1 0.000132135 -0.000536631 0.000676841 33 6 -0.000083569 0.000277299 0.000430031 34 6 -0.001031727 0.000049175 0.000938545 35 1 0.000707390 -0.000079906 -0.000798405 36 1 -0.000065213 0.000041155 -0.000162768 37 1 0.000090330 0.000057781 0.000036403 38 6 0.000512690 0.000675772 -0.000026039 39 1 -0.000015927 -0.000049394 0.000006899 40 1 -0.000020667 -0.000046599 0.000025435 41 6 0.000583152 0.000602548 -0.000339350 42 1 -0.000054706 -0.000018556 -0.000059923 43 1 0.000027111 -0.000527449 0.000378068 44 6 0.000116815 0.000087534 -0.000141838 45 6 0.000247746 -0.000118678 0.000108699 46 1 -0.000004061 0.000015990 -0.000015870 47 6 0.000174097 -0.000235830 -0.000059535 48 1 0.000016820 0.000008430 0.000006094 49 1 -0.000026117 0.000032918 -0.000000277 50 1 0.000083265 -0.000062655 -0.000031260 51 6 0.000033466 -0.000267904 0.000033103 52 1 0.000020552 0.000025441 -0.000001801 53 1 0.000024355 0.000025984 -0.000011829 54 17 -0.000698111 -0.000364233 -0.000023966 55 7 0.000776207 0.000519852 -0.000378518 56 1 -0.000375613 -0.000042926 -0.000356422 57 1 -0.000636590 -0.000221415 0.000700897 58 1 0.000582589 -0.000289595 0.000009792 59 1 -0.000001110 -0.000023298 -0.000035095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727973 RMS 0.000343271 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 = 0.18499 NET REACTION COORDINATE UP TO THIS POINT = 37.29549 # 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 2.493839 1.183614 -0.587274 2 6 0 1.581246 -0.116172 -0.590232 3 6 0 1.817932 -0.962537 0.635794 4 6 0 1.531533 -0.237426 1.920961 5 6 0 2.476128 0.991881 1.977283 6 6 0 2.279612 1.888016 0.764869 7 1 0 0.579200 0.313637 -0.474173 8 1 0 0.510906 0.146089 1.945043 9 1 0 1.685382 -0.882752 2.789511 10 1 0 2.242606 1.535986 2.896812 11 1 0 3.518340 0.669625 2.070880 12 1 0 1.259259 2.293809 0.788140 13 6 0 1.994384 2.126040 -1.691524 14 1 0 2.473798 3.099484 -1.555803 15 1 0 2.247046 1.766724 -2.692345 16 1 0 0.910901 2.275836 -1.639212 17 6 0 3.978656 0.904485 -0.839010 18 1 0 4.137060 0.358873 -1.773354 19 1 0 4.501999 1.859426 -0.927534 20 1 0 4.465180 0.346675 -0.037407 21 6 0 3.016326 -1.865386 0.728503 22 1 0 2.847584 -2.676540 1.440279 23 1 0 3.344244 -2.281195 -0.221585 24 1 0 3.847260 -1.279027 1.134043 25 6 0 1.575491 -0.920581 -1.880099 26 1 0 1.411115 -0.272191 -2.742069 27 1 0 2.527829 -1.432125 -2.048958 28 6 0 0.415765 -1.952511 -1.825825 29 1 0 -0.535073 -1.416357 -1.859157 30 1 0 0.469041 -2.609274 -2.697931 31 6 0 0.063079 -2.282736 0.638752 32 1 0 0.294291 -2.905923 1.503776 33 6 0 0.562929 -2.737770 -0.569845 34 6 0 1.325168 -4.013633 -0.657091 35 1 0 2.180575 -3.949332 -1.337325 36 1 0 1.641669 -4.397927 0.312337 37 1 0 0.645539 -4.756932 -1.095562 38 6 0 -1.138401 -1.386130 0.802264 39 1 0 -1.181019 -1.039509 1.837645 40 1 0 -1.066381 -0.493972 0.176084 41 6 0 -2.487036 -2.068177 0.466353 42 1 0 -2.471641 -2.419744 -0.570024 43 1 0 -2.633126 -2.947121 1.104328 44 6 0 -3.602277 -1.061354 0.665237 45 6 0 -3.923745 -0.251493 -0.355084 46 1 0 -3.416356 -0.398632 -1.307730 47 6 0 -4.200432 -1.011200 2.039948 48 1 0 -4.777755 -1.921866 2.234008 49 1 0 -3.420466 -0.966738 2.808046 50 1 0 -4.860300 -0.158291 2.193433 51 6 0 -4.859748 0.902059 -0.331219 52 1 0 -5.509908 0.920180 -1.205539 53 1 0 -5.470869 0.953166 0.566743 54 17 0 -3.916954 2.455770 -0.400003 55 7 0 3.667468 5.139720 -0.247954 56 1 0 4.213574 5.399747 0.566132 57 1 0 4.206052 5.423028 -1.058321 58 1 0 2.836213 5.719974 -0.235404 59 1 0 2.948249 2.754338 0.805537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2612129 0.1602380 0.1190941 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.6909105906 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.93D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000084 -0.000007 0.000020 Rot= 1.000000 0.000003 -0.000007 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) = -1298.97619721 A.U. after 11 cycles NFock= 11 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 0.13870667D+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 -0.000393377 -0.000592729 0.000042087 2 6 0.000137869 0.000175049 0.000036755 3 6 -0.001376885 -0.000606014 -0.000014393 4 6 -0.000250937 0.000072242 0.000061489 5 6 0.000341435 -0.000785289 0.000074685 6 6 0.000159605 0.000214265 -0.000091263 7 1 0.000061192 -0.000017941 -0.000016636 8 1 -0.000238879 0.000048023 -0.000020436 9 1 0.000041555 -0.000083263 0.000229551 10 1 -0.000033633 0.000106708 0.000074872 11 1 -0.000249098 0.000142013 -0.000060970 12 1 0.000124835 -0.000085397 -0.000014002 13 6 -0.000072828 0.000036696 0.000005698 14 1 0.000025342 0.000084840 0.000017489 15 1 0.000007781 -0.000004562 0.000041212 16 1 0.000187688 -0.000075314 0.000016982 17 6 -0.000219584 -0.000542795 -0.000034405 18 1 -0.000012937 0.000013617 -0.000039848 19 1 0.000180977 0.000269019 -0.000040519 20 1 0.000063940 -0.000063351 0.000136461 21 6 -0.000251112 0.000308214 0.000333391 22 1 -0.000025533 0.000152179 -0.000085981 23 1 0.000032777 0.000022150 0.000041764 24 1 -0.000365025 -0.000359659 -0.000230580 25 6 0.000080100 0.000238493 -0.000280173 26 1 0.000033467 -0.000075093 0.000044647 27 1 -0.000147791 0.000076109 0.000053380 28 6 -0.000196479 -0.000371074 -0.000041149 29 1 0.000068612 -0.000048709 0.000000876 30 1 -0.000015097 0.000162749 0.000156722 31 6 0.001578975 0.001612407 0.000442184 32 1 -0.000242951 0.000118285 -0.000375776 33 6 -0.000216346 0.000151645 -0.000377082 34 6 0.000440077 0.000238512 -0.000744639 35 1 -0.000794638 -0.000023442 0.000639411 36 1 0.000104776 -0.000040131 0.000075829 37 1 -0.000155520 -0.000056421 0.000083982 38 6 0.000260827 0.000764336 -0.000234774 39 1 0.000027639 -0.000014455 -0.000012488 40 1 0.000057395 -0.000264701 0.000163669 41 6 0.000811117 -0.000134398 0.000348360 42 1 0.000001419 -0.000020044 0.000000940 43 1 -0.000052532 0.000411806 -0.000329349 44 6 0.000462661 -0.000216746 0.000094286 45 6 0.000165757 -0.000026814 -0.000070597 46 1 0.000018225 0.000001309 -0.000006333 47 6 0.000332940 -0.000270765 0.000006644 48 1 -0.000002887 -0.000029897 0.000023752 49 1 -0.000061709 -0.000017166 -0.000097824 50 1 -0.000066243 0.000047992 -0.000002486 51 6 0.000050949 -0.000244288 0.000027692 52 1 0.000002607 0.000003468 -0.000017044 53 1 0.000010150 0.000013634 0.000002729 54 17 -0.000685037 -0.000373045 -0.000019369 55 7 0.000111245 -0.000511482 0.000536967 56 1 0.000193912 0.000033746 0.000094294 57 1 0.000529072 0.000215352 -0.000667226 58 1 -0.000487667 0.000231970 0.000007264 59 1 -0.000092192 -0.000011841 0.000009277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612407 RMS 0.000318043 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 = 0.18628 NET REACTION COORDINATE UP TO THIS POINT = 37.48176 # 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 2.492831 1.181159 -0.587283 2 6 0 1.579560 -0.115354 -0.590806 3 6 0 1.807501 -0.966813 0.636227 4 6 0 1.527087 -0.236987 1.922257 5 6 0 2.476014 0.988277 1.977370 6 6 0 2.280858 1.886479 0.765041 7 1 0 0.577589 0.315830 -0.478359 8 1 0 0.507335 0.150853 1.947025 9 1 0 1.678266 -0.882667 2.791689 10 1 0 2.244968 1.534566 2.896757 11 1 0 3.517044 0.664326 2.069513 12 1 0 1.261264 2.292688 0.788723 13 6 0 1.995364 2.125881 -1.691028 14 1 0 2.475548 3.099057 -1.553813 15 1 0 2.248542 1.767141 -2.691849 16 1 0 0.912634 2.275566 -1.638993 17 6 0 3.977883 0.901070 -0.838868 18 1 0 4.136175 0.355832 -1.773541 19 1 0 4.503159 1.856063 -0.926880 20 1 0 4.463668 0.342261 -0.036830 21 6 0 3.010479 -1.865069 0.729587 22 1 0 2.842888 -2.676335 1.440897 23 1 0 3.339608 -2.281199 -0.219917 24 1 0 3.839561 -1.279263 1.134166 25 6 0 1.574877 -0.919482 -1.881016 26 1 0 1.410454 -0.272441 -2.743652 27 1 0 2.526734 -1.431177 -2.048633 28 6 0 0.414687 -1.953052 -1.827193 29 1 0 -0.535432 -1.416550 -1.860671 30 1 0 0.469051 -2.609075 -2.699030 31 6 0 0.074014 -2.269571 0.640101 32 1 0 0.303296 -2.893234 1.503825 33 6 0 0.562942 -2.735702 -0.571695 34 6 0 1.321889 -4.012881 -0.657444 35 1 0 2.172552 -3.952311 -1.340115 36 1 0 1.642031 -4.394470 0.312628 37 1 0 0.635552 -4.755874 -1.089165 38 6 0 -1.134315 -1.379757 0.802138 39 1 0 -1.177969 -1.033305 1.837402 40 1 0 -1.064042 -0.487981 0.177188 41 6 0 -2.480224 -2.066307 0.466612 42 1 0 -2.464796 -2.418517 -0.569664 43 1 0 -2.625647 -2.944242 1.103929 44 6 0 -3.598566 -1.062177 0.665223 45 6 0 -3.921711 -0.252512 -0.354970 46 1 0 -3.413162 -0.397930 -1.307351 47 6 0 -4.198051 -1.013769 2.039526 48 1 0 -4.773725 -1.925848 2.233010 49 1 0 -3.418686 -0.968512 2.807799 50 1 0 -4.860016 -0.162116 2.192714 51 6 0 -4.859626 0.899554 -0.331147 52 1 0 -5.509775 0.916378 -1.205583 53 1 0 -5.470826 0.949896 0.566787 54 17 0 -3.919146 2.454525 -0.400151 55 7 0 3.669690 5.139335 -0.247849 56 1 0 4.213566 5.398767 0.568100 57 1 0 4.214667 5.422198 -1.056247 58 1 0 2.838958 5.721841 -0.239617 59 1 0 2.949908 2.751902 0.806335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2614300 0.1603265 0.1192020 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.5413938230 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.93D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000058 0.000016 0.000027 Rot= 1.000000 0.000004 0.000001 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) = -1298.97636636 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 0.14194837D+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 0.000130866 -0.000114926 0.000066679 2 6 -0.000430076 0.000032420 0.000058647 3 6 -0.001746412 -0.000561656 -0.000158080 4 6 -0.000456932 0.000387522 0.000087482 5 6 -0.000325853 -0.000117538 0.000028121 6 6 0.000123759 -0.000646050 0.000118780 7 1 0.000070102 -0.000006857 -0.000000394 8 1 0.000239854 -0.000098338 0.000032118 9 1 0.000004305 0.000050326 -0.000046488 10 1 0.000062217 -0.000098200 -0.000076823 11 1 0.000146734 -0.000071374 0.000024682 12 1 -0.000210947 0.000085685 0.000030935 13 6 0.000505807 -0.000034162 0.000200078 14 1 -0.000082121 -0.000098717 -0.000025789 15 1 0.000012524 0.000012653 -0.000048553 16 1 -0.000316505 0.000083312 -0.000014665 17 6 0.000132918 -0.000271388 0.000126232 18 1 0.000012159 0.000003728 0.000003667 19 1 -0.000181022 -0.000235095 0.000019704 20 1 -0.000067862 0.000087132 -0.000150643 21 6 -0.001001105 -0.000481376 0.000041277 22 1 0.000013012 -0.000162667 0.000099926 23 1 0.000012908 -0.000024688 -0.000076832 24 1 0.000386692 0.000378634 0.000173108 25 6 -0.000193775 -0.000010714 0.000226073 26 1 -0.000054216 0.000019511 -0.000049491 27 1 0.000148694 -0.000081723 -0.000048403 28 6 -0.000011464 0.000116903 -0.000283928 29 1 -0.000194221 0.000087681 0.000029742 30 1 0.000018311 -0.000100568 -0.000098663 31 6 0.001744511 0.001790195 -0.000736176 32 1 0.000056036 -0.000285297 0.000259162 33 6 -0.000034197 0.000373906 0.000366652 34 6 -0.001105878 -0.000305358 0.000642653 35 1 0.000261902 -0.000089019 -0.000475484 36 1 -0.000119710 0.000099006 -0.000353301 37 1 0.000428570 0.000379289 0.000257248 38 6 0.000521492 0.000375961 0.000187787 39 1 -0.000007405 0.000000982 0.000013107 40 1 -0.000091286 0.000333272 -0.000241425 41 6 0.000671693 0.000511663 -0.000222372 42 1 0.000016299 0.000040440 0.000007062 43 1 0.000028881 -0.000250984 0.000209895 44 6 0.000408920 -0.000072442 -0.000087304 45 6 0.000354683 -0.000147919 0.000030635 46 1 -0.000015926 0.000014223 0.000021122 47 6 0.000175393 -0.000361496 -0.000110138 48 1 0.000042716 0.000075491 -0.000027854 49 1 0.000025372 0.000051013 0.000060295 50 1 0.000069440 -0.000086919 -0.000005486 51 6 0.000027271 -0.000286793 -0.000023028 52 1 0.000015099 0.000015222 0.000023515 53 1 0.000000785 -0.000000581 0.000005117 54 17 -0.000685347 -0.000382030 -0.000024074 55 7 0.000647274 0.000226218 -0.000571353 56 1 -0.000037908 0.000026787 0.000161732 57 1 -0.000439227 -0.000178463 0.000373019 58 1 0.000177278 -0.000099342 0.000004864 59 1 0.000114918 0.000103502 -0.000034369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790195 RMS 0.000344830 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 = 0.18733 NET REACTION COORDINATE UP TO THIS POINT = 37.66910 # 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 2.492417 1.179086 -0.586782 2 6 0 1.576478 -0.115054 -0.591103 3 6 0 1.796191 -0.971771 0.636174 4 6 0 1.523938 -0.235517 1.922849 5 6 0 2.475202 0.985927 1.977252 6 6 0 2.281370 1.884376 0.765496 7 1 0 0.575187 0.318405 -0.481796 8 1 0 0.506074 0.154640 1.950618 9 1 0 1.673735 -0.881841 2.792117 10 1 0 2.247359 1.532729 2.896850 11 1 0 3.515883 0.659315 2.068166 12 1 0 1.261991 2.293146 0.789427 13 6 0 1.996874 2.125740 -1.690073 14 1 0 2.477635 3.098155 -1.552389 15 1 0 2.249903 1.767898 -2.691454 16 1 0 0.913340 2.277804 -1.639191 17 6 0 3.977345 0.898015 -0.838596 18 1 0 4.135364 0.353211 -1.773621 19 1 0 4.501767 1.852565 -0.926536 20 1 0 4.463252 0.339366 -0.037300 21 6 0 3.004049 -1.866704 0.731175 22 1 0 2.841392 -2.677463 1.445123 23 1 0 3.333149 -2.284498 -0.217946 24 1 0 3.832764 -1.274659 1.132077 25 6 0 1.573747 -0.918899 -1.881084 26 1 0 1.408471 -0.272331 -2.744357 27 1 0 2.526306 -1.430400 -2.048812 28 6 0 0.413794 -1.952933 -1.829245 29 1 0 -0.537298 -1.416786 -1.861539 30 1 0 0.469241 -2.609444 -2.700773 31 6 0 0.085203 -2.256683 0.640059 32 1 0 0.314153 -2.881041 1.504072 33 6 0 0.564466 -2.732794 -0.573045 34 6 0 1.318223 -4.012040 -0.656573 35 1 0 2.165985 -3.957840 -1.346339 36 1 0 1.640476 -4.392198 0.312012 37 1 0 0.629236 -4.752299 -1.083705 38 6 0 -1.130326 -1.373769 0.801557 39 1 0 -1.175045 -1.027255 1.836697 40 1 0 -1.066286 -0.479851 0.176133 41 6 0 -2.474284 -2.064825 0.466600 42 1 0 -2.458446 -2.417071 -0.569619 43 1 0 -2.617005 -2.943282 1.104889 44 6 0 -3.595028 -1.063193 0.665094 45 6 0 -3.919295 -0.253583 -0.354802 46 1 0 -3.410436 -0.397546 -1.307127 47 6 0 -4.195733 -1.016412 2.038962 48 1 0 -4.770227 -1.929067 2.231609 49 1 0 -3.417304 -0.969363 2.808393 50 1 0 -4.859001 -0.165972 2.191757 51 6 0 -4.859307 0.897011 -0.330943 52 1 0 -5.509621 0.912864 -1.205213 53 1 0 -5.470546 0.946326 0.567058 54 17 0 -3.921099 2.453374 -0.400076 55 7 0 3.672561 5.139353 -0.248331 56 1 0 4.214144 5.398437 0.569606 57 1 0 4.217159 5.421843 -1.055546 58 1 0 2.841747 5.720828 -0.240983 59 1 0 2.952522 2.748858 0.806296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2616407 0.1604251 0.1193070 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.4062533418 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= 0.000042 0.000030 0.000002 Rot= 1.000000 0.000001 -0.000006 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) = -1298.97655789 A.U. after 11 cycles NFock= 11 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 0.14603616D+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 -0.000312004 -0.000382498 -0.000019359 2 6 -0.000077508 0.000157306 0.000042528 3 6 -0.001732750 -0.000697939 0.000062058 4 6 -0.000343969 -0.000173904 0.000234381 5 6 0.000143796 -0.000401131 -0.000015020 6 6 0.000096375 0.000085337 0.000018361 7 1 0.000049210 -0.000031431 -0.000018270 8 1 -0.000324041 0.000128334 -0.000012575 9 1 0.000028124 0.000033469 0.000016484 10 1 0.000002009 0.000008146 0.000048137 11 1 -0.000028905 0.000042891 0.000006221 12 1 0.000206303 -0.000116496 -0.000005530 13 6 -0.000201345 -0.000089757 0.000048926 14 1 0.000074159 0.000083649 0.000051000 15 1 0.000005411 -0.000014012 0.000044432 16 1 0.000327312 -0.000102586 0.000028405 17 6 -0.000299823 -0.000475951 -0.000113600 18 1 0.000004641 -0.000002616 0.000026250 19 1 0.000148047 0.000198860 -0.000030527 20 1 0.000049735 -0.000114157 0.000116538 21 6 -0.000265696 0.000291563 0.000450770 22 1 -0.000007753 0.000191758 -0.000109902 23 1 0.000032833 0.000004927 0.000060765 24 1 -0.000543980 -0.000485896 -0.000284682 25 6 0.000035897 0.000265250 -0.000277540 26 1 0.000042009 -0.000096268 0.000101561 27 1 -0.000172177 0.000081015 0.000059169 28 6 -0.000445508 -0.000142831 -0.000122994 29 1 0.000234093 -0.000083118 -0.000017235 30 1 0.000006191 -0.000026089 -0.000006431 31 6 0.001814402 0.002191655 0.000197102 32 1 -0.000075421 -0.000059722 0.000027309 33 6 -0.000168407 0.000112835 -0.000428428 34 6 0.000480683 0.000642619 -0.000536692 35 1 -0.000512499 -0.000008381 0.000423321 36 1 0.000161552 -0.000068864 0.000289998 37 1 -0.000646678 -0.000466339 -0.000160532 38 6 0.000411518 0.001308298 -0.000490988 39 1 0.000023791 -0.000020559 -0.000012867 40 1 0.000117390 -0.000554612 0.000410148 41 6 0.000972353 0.000163479 0.000107311 42 1 -0.000009337 -0.000026080 -0.000025623 43 1 0.000020668 0.000055242 -0.000055823 44 6 0.000403929 -0.000086977 -0.000019518 45 6 0.000261928 -0.000099019 0.000042622 46 1 0.000040752 0.000003025 -0.000033360 47 6 0.000434139 -0.000245322 -0.000027539 48 1 -0.000009160 -0.000089834 0.000015328 49 1 -0.000044275 -0.000028044 -0.000068508 50 1 -0.000039993 0.000022114 -0.000018662 51 6 0.000099909 -0.000312334 0.000043731 52 1 0.000012056 -0.000003251 -0.000014277 53 1 0.000023304 0.000004187 -0.000008216 54 17 -0.000713763 -0.000429396 -0.000019868 55 7 0.000348655 -0.000206748 0.000513274 56 1 -0.000031178 -0.000049330 -0.000209805 57 1 0.000276318 0.000128979 -0.000330636 58 1 -0.000244364 0.000108508 -0.000007794 59 1 -0.000138956 -0.000121955 0.000016674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191655 RMS 0.000358395 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 = 0.18808 NET REACTION COORDINATE UP TO THIS POINT = 37.85718 # 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 2.491400 1.177085 -0.586674 2 6 0 1.574454 -0.114345 -0.591414 3 6 0 1.785269 -0.976249 0.636589 4 6 0 1.519852 -0.235132 1.924064 5 6 0 2.475270 0.983280 1.977336 6 6 0 2.282310 1.882774 0.765919 7 1 0 0.573491 0.320401 -0.485505 8 1 0 0.502659 0.160090 1.953153 9 1 0 1.668082 -0.881261 2.793406 10 1 0 2.249530 1.530407 2.897344 11 1 0 3.515389 0.654773 2.068043 12 1 0 1.263737 2.291528 0.790535 13 6 0 1.997569 2.125093 -1.689351 14 1 0 2.480049 3.097057 -1.550813 15 1 0 2.251008 1.767362 -2.690753 16 1 0 0.915113 2.277524 -1.638052 17 6 0 3.976311 0.895259 -0.838654 18 1 0 4.134578 0.350199 -1.773436 19 1 0 4.502458 1.849765 -0.926524 20 1 0 4.461610 0.335515 -0.037049 21 6 0 2.998242 -1.866967 0.732433 22 1 0 2.836888 -2.677678 1.445976 23 1 0 3.329028 -2.285433 -0.215936 24 1 0 3.824442 -1.275726 1.132522 25 6 0 1.572862 -0.918063 -1.881598 26 1 0 1.407988 -0.273028 -2.745423 27 1 0 2.524847 -1.429852 -2.047857 28 6 0 0.412341 -1.953784 -1.831114 29 1 0 -0.537716 -1.417270 -1.864058 30 1 0 0.469815 -2.610995 -2.702142 31 6 0 0.096921 -2.243313 0.641412 32 1 0 0.324642 -2.868402 1.505396 33 6 0 0.564558 -2.731028 -0.575002 34 6 0 1.315272 -4.011401 -0.657150 35 1 0 2.157223 -3.962169 -1.351674 36 1 0 1.642893 -4.387530 0.312684 37 1 0 0.615842 -4.752799 -1.075133 38 6 0 -1.126333 -1.367567 0.801010 39 1 0 -1.172698 -1.022419 1.836391 40 1 0 -1.062319 -0.474530 0.178591 41 6 0 -2.467762 -2.063069 0.466554 42 1 0 -2.452823 -2.416523 -0.569400 43 1 0 -2.607536 -2.941483 1.105975 44 6 0 -3.591750 -1.064013 0.664911 45 6 0 -3.917115 -0.254500 -0.354711 46 1 0 -3.407159 -0.396812 -1.306848 47 6 0 -4.193424 -1.018724 2.038438 48 1 0 -4.766492 -1.932727 2.230371 49 1 0 -3.415715 -0.970956 2.808253 50 1 0 -4.858448 -0.169447 2.190845 51 6 0 -4.858764 0.894759 -0.330849 52 1 0 -5.509028 0.909575 -1.205185 53 1 0 -5.470021 0.943350 0.567128 54 17 0 -3.922769 2.452294 -0.400178 55 7 0 3.674358 5.139107 -0.248235 56 1 0 4.214429 5.398147 0.570222 57 1 0 4.221680 5.422050 -1.054364 58 1 0 2.843337 5.720893 -0.243132 59 1 0 2.953497 2.746460 0.807089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2618299 0.1605282 0.1194179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.2294696953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000047 -0.000032 0.000062 Rot= 1.000000 0.000008 -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) = -1298.97677068 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 0.14863780D+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 0.000018845 -0.000351974 0.000103928 2 6 -0.000403840 0.000004476 0.000035096 3 6 -0.001989016 -0.000836322 -0.000006735 4 6 -0.000657177 0.000791403 -0.000036716 5 6 -0.000141976 -0.000659243 0.000072199 6 6 0.000177431 -0.000539459 0.000090405 7 1 -0.000051491 0.000052980 -0.000019797 8 1 0.000422416 -0.000239266 0.000032825 9 1 -0.000025826 -0.000118141 0.000179597 10 1 0.000010370 0.000072014 0.000004322 11 1 -0.000062547 -0.000018675 -0.000072943 12 1 -0.000246056 0.000109725 0.000004673 13 6 0.000586801 0.000089080 0.000090302 14 1 -0.000139205 -0.000155022 -0.000023104 15 1 -0.000064696 0.000025326 0.000040731 16 1 -0.000302488 0.000096157 -0.000048936 17 6 0.000134794 -0.000383888 0.000182939 18 1 -0.000026258 -0.000006445 -0.000047447 19 1 -0.000152734 -0.000231888 0.000040584 20 1 -0.000075499 0.000091707 -0.000122478 21 6 -0.001383776 -0.000450466 -0.000048065 22 1 -0.000037984 -0.000170107 0.000113969 23 1 -0.000045621 0.000016451 -0.000008882 24 1 0.000503300 0.000480048 0.000215559 25 6 -0.000179874 -0.000033181 0.000225980 26 1 -0.000080939 0.000096206 -0.000147549 27 1 0.000160671 -0.000081543 -0.000031124 28 6 0.000003643 -0.000202226 -0.000383368 29 1 -0.000186070 0.000070749 0.000015078 30 1 -0.000016453 0.000107404 0.000050384 31 6 0.002184559 0.002035632 -0.000404241 32 1 -0.000036096 -0.000043182 -0.000060438 33 6 -0.000005029 0.000419974 0.000179790 34 6 -0.001743559 -0.000886376 0.000510917 35 1 0.000114782 -0.000155396 -0.000435803 36 1 -0.000173379 0.000143235 -0.000558626 37 1 0.001043265 0.000965205 0.000560811 38 6 0.000768785 0.000137388 0.000445483 39 1 0.000032646 0.000040392 0.000023240 40 1 -0.000144685 0.000722449 -0.000519013 41 6 0.000911592 0.000151661 0.000087107 42 1 0.000051718 0.000017882 0.000004099 43 1 0.000002773 0.000184660 -0.000139642 44 6 0.000624874 -0.000178706 0.000006823 45 6 0.000397983 -0.000126350 -0.000044842 46 1 -0.000005617 0.000012566 0.000031736 47 6 0.000271134 -0.000425230 -0.000117053 48 1 0.000046887 0.000049235 -0.000014988 49 1 0.000038609 0.000021378 0.000027846 50 1 0.000021522 -0.000048944 -0.000002618 51 6 0.000078570 -0.000320030 0.000000975 52 1 -0.000002181 -0.000004968 -0.000000787 53 1 -0.000001202 -0.000007886 0.000006875 54 17 -0.000697236 -0.000433264 -0.000019674 55 7 0.000399909 0.000043994 -0.000317497 56 1 0.000056540 0.000041140 0.000165656 57 1 -0.000134773 -0.000064242 0.000088931 58 1 0.000027010 -0.000034074 0.000023653 59 1 0.000121855 0.000115976 -0.000030148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184559 RMS 0.000424971 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 = 0.18815 NET REACTION COORDINATE UP TO THIS POINT = 38.04533 # 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 2.490782 1.174831 -0.586294 2 6 0 1.571586 -0.114080 -0.591607 3 6 0 1.773975 -0.981167 0.637026 4 6 0 1.516791 -0.233394 1.925150 5 6 0 2.474378 0.980375 1.977362 6 6 0 2.282710 1.880894 0.766240 7 1 0 0.570753 0.323150 -0.489604 8 1 0 0.501645 0.162323 1.956880 9 1 0 1.662883 -0.881005 2.795111 10 1 0 2.252290 1.530088 2.897055 11 1 0 3.513621 0.649631 2.065345 12 1 0 1.264198 2.291952 0.790813 13 6 0 1.998801 2.125233 -1.688666 14 1 0 2.481481 3.096357 -1.549292 15 1 0 2.250754 1.768158 -2.690416 16 1 0 0.915736 2.279870 -1.638212 17 6 0 3.975791 0.892140 -0.838288 18 1 0 4.133384 0.348285 -1.774043 19 1 0 4.501510 1.846283 -0.925156 20 1 0 4.460939 0.331772 -0.037535 21 6 0 2.991838 -1.867667 0.733772 22 1 0 2.834700 -2.678052 1.449401 23 1 0 3.322247 -2.287132 -0.214290 24 1 0 3.818073 -1.270907 1.130207 25 6 0 1.572094 -0.917574 -1.881723 26 1 0 1.405746 -0.272977 -2.746440 27 1 0 2.524747 -1.429015 -2.047842 28 6 0 0.411643 -1.954211 -1.832908 29 1 0 -0.538600 -1.417429 -1.864589 30 1 0 0.469780 -2.610231 -2.704067 31 6 0 0.108370 -2.230437 0.641329 32 1 0 0.333862 -2.856858 1.504427 33 6 0 0.565595 -2.728763 -0.576676 34 6 0 1.310747 -4.011172 -0.656367 35 1 0 2.150004 -3.967809 -1.357249 36 1 0 1.640169 -4.386738 0.311267 37 1 0 0.612050 -4.747816 -1.071230 38 6 0 -1.121938 -1.361966 0.800815 39 1 0 -1.168557 -1.016173 1.835924 40 1 0 -1.065565 -0.465974 0.176913 41 6 0 -2.461496 -2.061685 0.466731 42 1 0 -2.445418 -2.414793 -0.569380 43 1 0 -2.601035 -2.939541 1.105062 44 6 0 -3.587930 -1.064899 0.664786 45 6 0 -3.914721 -0.255440 -0.354615 46 1 0 -3.404064 -0.396159 -1.306577 47 6 0 -4.191018 -1.021324 2.037860 48 1 0 -4.762443 -1.936319 2.229046 49 1 0 -3.414108 -0.972131 2.808330 50 1 0 -4.857818 -0.173528 2.189969 51 6 0 -4.858319 0.892477 -0.330707 52 1 0 -5.508760 0.906151 -1.204992 53 1 0 -5.469592 0.940134 0.567337 54 17 0 -3.924369 2.451274 -0.400163 55 7 0 3.676343 5.139188 -0.248584 56 1 0 4.215634 5.397510 0.570640 57 1 0 4.224466 5.421837 -1.053867 58 1 0 2.845579 5.720990 -0.243801 59 1 0 2.955761 2.743684 0.807045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620150 0.1606408 0.1195277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.1043770366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000018 0.000057 -0.000042 Rot= 1.000000 -0.000005 -0.000006 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) = -1298.97701098 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 0.15167320D+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 -0.000280439 -0.000300216 0.000004228 2 6 -0.000474745 0.000221519 0.000019967 3 6 -0.002231132 -0.000674360 0.000060193 4 6 -0.000238842 -0.000585749 0.000532274 5 6 -0.000088041 -0.000015053 -0.000039783 6 6 0.000008840 -0.000184477 0.000045168 7 1 0.000229366 -0.000130957 -0.000000495 8 1 -0.000563272 0.000324141 0.000000994 9 1 0.000024300 0.000242008 -0.000277766 10 1 0.000057609 -0.000151598 -0.000051058 11 1 0.000172262 -0.000047700 0.000078892 12 1 0.000202712 -0.000104527 0.000011461 13 6 -0.000184029 -0.000189997 0.000288536 14 1 0.000118596 0.000099294 0.000008163 15 1 0.000101738 -0.000035986 -0.000107266 16 1 0.000196043 -0.000064851 0.000052420 17 6 -0.000295503 -0.000545066 -0.000058433 18 1 0.000028051 0.000001559 0.000046280 19 1 0.000088800 0.000091206 -0.000016781 20 1 -0.000009119 -0.000055770 0.000012199 21 6 -0.000583582 0.000173121 0.000512099 22 1 0.000037946 0.000098432 -0.000052666 23 1 0.000037740 -0.000075513 -0.000037647 24 1 -0.000464271 -0.000376760 -0.000191987 25 6 -0.000076123 0.000291598 -0.000173016 26 1 0.000060971 -0.000161523 0.000177154 27 1 -0.000097731 0.000044414 0.000011978 28 6 -0.000300860 -0.000044759 -0.000176070 29 1 0.000000911 0.000017361 -0.000001692 30 1 0.000026635 -0.000180054 -0.000148623 31 6 0.002333983 0.002698795 -0.000202108 32 1 0.000031229 -0.000192901 0.000216787 33 6 -0.000106313 0.000222293 -0.000272220 34 6 0.000906472 0.001131241 -0.000407557 35 1 -0.000484861 0.000026863 0.000441843 36 1 0.000141366 -0.000066463 0.000355057 37 1 -0.001286416 -0.001080346 -0.000425681 38 6 0.000461935 0.001757278 -0.000699732 39 1 -0.000001468 -0.000019605 -0.000004157 40 1 0.000148345 -0.000802654 0.000598575 41 6 0.001115945 0.000677258 -0.000253733 42 1 -0.000020032 0.000015859 -0.000009337 43 1 0.000075079 -0.000397367 0.000324635 44 6 0.000551752 -0.000077130 -0.000101640 45 6 0.000443017 -0.000153803 0.000055446 46 1 0.000009368 0.000011819 0.000000328 47 6 0.000424580 -0.000427503 -0.000161231 48 1 0.000004358 -0.000046048 -0.000004679 49 1 0.000055622 0.000014081 0.000055554 50 1 -0.000013475 0.000010221 -0.000015438 51 6 0.000127204 -0.000385077 0.000005796 52 1 0.000027884 0.000004451 0.000017613 53 1 0.000014775 -0.000003612 -0.000004960 54 17 -0.000738390 -0.000492501 -0.000022949 55 7 0.000407946 -0.000113968 -0.000045923 56 1 0.000055557 0.000017736 0.000133918 57 1 -0.000009223 0.000028674 -0.000118566 58 1 -0.000103066 0.000059686 -0.000012031 59 1 -0.000078004 -0.000097014 0.000027666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698795 RMS 0.000458923 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 = 0.18724 NET REACTION COORDINATE UP TO THIS POINT = 38.23257 # 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 2.489616 1.173049 -0.585988 2 6 0 1.569146 -0.113453 -0.591678 3 6 0 1.762603 -0.985601 0.637485 4 6 0 1.513132 -0.233142 1.926442 5 6 0 2.474523 0.978472 1.977213 6 6 0 2.283357 1.879264 0.766694 7 1 0 0.569224 0.324333 -0.492531 8 1 0 0.498298 0.168959 1.960220 9 1 0 1.658782 -0.879630 2.795584 10 1 0 2.254995 1.527345 2.897607 11 1 0 3.513704 0.644969 2.065130 12 1 0 1.265645 2.290801 0.792170 13 6 0 1.999374 2.124503 -1.687746 14 1 0 2.484350 3.094965 -1.548545 15 1 0 2.252338 1.767576 -2.689922 16 1 0 0.916933 2.280598 -1.637105 17 6 0 3.974597 0.889497 -0.838251 18 1 0 4.132555 0.345669 -1.773902 19 1 0 4.501302 1.843448 -0.924986 20 1 0 4.459396 0.328471 -0.037739 21 6 0 2.986035 -1.868353 0.735397 22 1 0 2.831983 -2.678471 1.452021 23 1 0 3.317313 -2.289666 -0.212155 24 1 0 3.809956 -1.269990 1.129929 25 6 0 1.571124 -0.916854 -1.881737 26 1 0 1.405190 -0.273897 -2.746928 27 1 0 2.523667 -1.428495 -2.047107 28 6 0 0.410258 -1.954891 -1.834768 29 1 0 -0.540340 -1.418214 -1.866037 30 1 0 0.470176 -2.611756 -2.705748 31 6 0 0.120356 -2.217336 0.641796 32 1 0 0.344741 -2.845320 1.505068 33 6 0 0.566300 -2.726972 -0.578501 34 6 0 1.307999 -4.010748 -0.657109 35 1 0 2.140652 -3.973705 -1.363380 36 1 0 1.642439 -4.381752 0.311638 37 1 0 0.595701 -4.749882 -1.061222 38 6 0 -1.118353 -1.356210 0.799785 39 1 0 -1.166342 -1.011961 1.835265 40 1 0 -1.061910 -0.461204 0.179474 41 6 0 -2.455555 -2.059964 0.466465 42 1 0 -2.440620 -2.414163 -0.569313 43 1 0 -2.590275 -2.938912 1.107509 44 6 0 -3.584648 -1.065707 0.664608 45 6 0 -3.912316 -0.256285 -0.354484 46 1 0 -3.401148 -0.395593 -1.306329 47 6 0 -4.188681 -1.023623 2.037293 48 1 0 -4.758669 -1.939674 2.227735 49 1 0 -3.412459 -0.972704 2.808814 50 1 0 -4.857200 -0.177027 2.188725 51 6 0 -4.857553 0.890341 -0.330612 52 1 0 -5.507934 0.903116 -1.204863 53 1 0 -5.468901 0.937154 0.567407 54 17 0 -3.925673 2.450316 -0.400214 55 7 0 3.677992 5.139116 -0.248839 56 1 0 4.214867 5.396891 0.572830 57 1 0 4.227143 5.422867 -1.053051 58 1 0 2.846356 5.719947 -0.245471 59 1 0 2.957029 2.741262 0.807638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621882 0.1607555 0.1196389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.9154693911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000022 -0.000050 0.000085 Rot= 1.000000 0.000010 -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) = -1298.97727518 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 0.15353126D+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 -0.000093245 -0.000506447 0.000096501 2 6 -0.000222633 -0.000036157 0.000053014 3 6 -0.002247442 -0.001099413 0.000185759 4 6 -0.001052184 0.001280009 -0.000190111 5 6 0.000114289 -0.001058733 0.000064602 6 6 0.000218183 -0.000317659 0.000078522 7 1 -0.000273262 0.000190054 -0.000042061 8 1 0.000636850 -0.000400438 0.000022504 9 1 -0.000028437 -0.000323241 0.000443747 10 1 -0.000017153 0.000111430 0.000078712 11 1 -0.000270436 0.000115749 -0.000087207 12 1 -0.000133526 0.000064561 -0.000001067 13 6 0.000389026 0.000042920 -0.000077889 14 1 -0.000094117 -0.000088919 0.000037120 15 1 -0.000132624 0.000031425 0.000177644 16 1 -0.000044437 0.000019246 -0.000047568 17 6 -0.000137980 -0.000474233 0.000024574 18 1 -0.000028586 -0.000011134 -0.000026424 19 1 -0.000026449 -0.000062152 0.000016155 20 1 -0.000025059 -0.000031524 0.000025170 21 6 -0.001354916 -0.000216007 0.000123168 22 1 -0.000055903 0.000047812 -0.000023657 23 1 -0.000045675 0.000092155 0.000153798 24 1 0.000138671 0.000098350 0.000001191 25 6 -0.000069340 -0.000032400 0.000109150 26 1 -0.000076177 0.000111576 -0.000147728 27 1 -0.000036012 -0.000000967 0.000045767 28 6 -0.000373347 -0.000228071 -0.000403985 29 1 0.000179085 -0.000045863 -0.000025109 30 1 -0.000013011 0.000102697 0.000078822 31 6 0.002571223 0.002570312 0.000171443 32 1 -0.000119702 0.000070575 -0.000164430 33 6 0.000064136 0.000266963 -0.000492506 34 6 -0.002529890 -0.001261773 0.000155757 35 1 0.000103001 -0.000169004 -0.000476634 36 1 -0.000036391 0.000044313 -0.000296045 37 1 0.001471248 0.001422712 0.000743580 38 6 0.001019357 0.000374387 0.000354611 39 1 0.000030041 0.000004118 0.000006672 40 1 -0.000101196 0.000694290 -0.000492863 41 6 0.001282934 -0.000211288 0.000383388 42 1 0.000026705 -0.000029263 -0.000011470 43 1 -0.000029245 0.000543648 -0.000437436 44 6 0.000703166 -0.000204843 0.000033448 45 6 0.000429070 -0.000122308 -0.000000739 46 1 0.000043623 0.000001410 -0.000022776 47 6 0.000536352 -0.000389914 -0.000025330 48 1 0.000025008 -0.000041850 0.000018304 49 1 -0.000082186 -0.000027394 -0.000116797 50 1 -0.000013657 -0.000015754 -0.000002808 51 6 0.000158312 -0.000386072 0.000043358 52 1 -0.000005108 -0.000006682 -0.000020870 53 1 0.000009093 0.000002841 0.000000394 54 17 -0.000742736 -0.000517621 -0.000016069 55 7 0.000404700 0.000046564 0.000312136 56 1 -0.000131893 -0.000068428 -0.000372522 57 1 0.000078006 0.000044792 0.000003899 58 1 0.000001583 -0.000023228 0.000010601 59 1 0.000010289 0.000013869 -0.000031414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571223 RMS 0.000523257 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 = 0.18732 NET REACTION COORDINATE UP TO THIS POINT = 38.41988 # 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 2.488907 1.170902 -0.585731 2 6 0 1.566628 -0.113027 -0.591738 3 6 0 1.751646 -0.990169 0.638234 4 6 0 1.510041 -0.231038 1.927605 5 6 0 2.473790 0.975574 1.977502 6 6 0 2.283829 1.877688 0.767022 7 1 0 0.566374 0.327898 -0.496957 8 1 0 0.497366 0.170569 1.963589 9 1 0 1.653046 -0.879693 2.797870 10 1 0 2.256916 1.526298 2.897807 11 1 0 3.511811 0.641529 2.063739 12 1 0 1.266373 2.290719 0.792614 13 6 0 2.000319 2.124422 -1.687197 14 1 0 2.486000 3.094184 -1.546735 15 1 0 2.251751 1.767713 -2.689291 16 1 0 0.918056 2.281851 -1.636765 17 6 0 3.973772 0.886748 -0.838118 18 1 0 4.131494 0.343536 -1.774233 19 1 0 4.501288 1.840425 -0.923918 20 1 0 4.457856 0.324353 -0.037775 21 6 0 2.979652 -1.868628 0.736493 22 1 0 2.827636 -2.678433 1.453549 23 1 0 3.311596 -2.290227 -0.210319 24 1 0 3.802959 -1.268734 1.128685 25 6 0 1.570460 -0.916441 -1.881785 26 1 0 1.403439 -0.274235 -2.747946 27 1 0 2.522770 -1.428102 -2.045954 28 6 0 0.409327 -1.955790 -1.836804 29 1 0 -0.539815 -1.418133 -1.868270 30 1 0 0.470916 -2.612192 -2.707694 31 6 0 0.132326 -2.204340 0.642309 32 1 0 0.353233 -2.834096 1.504192 33 6 0 0.566526 -2.725431 -0.580936 34 6 0 1.302891 -4.010983 -0.656476 35 1 0 2.132231 -3.979231 -1.369796 36 1 0 1.641264 -4.380534 0.311166 37 1 0 0.592229 -4.745139 -1.056721 38 6 0 -1.113653 -1.350808 0.799605 39 1 0 -1.162730 -1.007094 1.835124 40 1 0 -1.062814 -0.453285 0.179199 41 6 0 -2.448934 -2.058687 0.466619 42 1 0 -2.434007 -2.413157 -0.569192 43 1 0 -2.584011 -2.936210 1.106360 44 6 0 -3.580926 -1.066558 0.664408 45 6 0 -3.909952 -0.257159 -0.354435 46 1 0 -3.397627 -0.394768 -1.306074 47 6 0 -4.186250 -1.026026 2.036707 48 1 0 -4.754477 -1.943448 2.226665 49 1 0 -3.410798 -0.974403 2.808285 50 1 0 -4.856573 -0.180850 2.187969 51 6 0 -4.856929 0.888218 -0.330502 52 1 0 -5.507382 0.899975 -1.204785 53 1 0 -5.468306 0.934311 0.567528 54 17 0 -3.927047 2.449344 -0.400237 55 7 0 3.679428 5.139126 -0.248836 56 1 0 4.217009 5.396231 0.571348 57 1 0 4.229101 5.423689 -1.052478 58 1 0 2.848253 5.720362 -0.244957 59 1 0 2.958558 2.738780 0.807687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623481 0.1608747 0.1197513 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.7810632592 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= 0.000018 0.000029 -0.000024 Rot= 1.000000 -0.000005 -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) = -1298.97757602 A.U. after 12 cycles NFock= 12 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 0.15435162D+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 -0.000261890 -0.000317794 0.000043049 2 6 -0.000851895 0.000249061 0.000037289 3 6 -0.002778336 -0.000797070 0.000090880 4 6 -0.000159602 -0.000644195 0.000676618 5 6 -0.000313691 -0.000032745 -0.000033301 6 6 0.000037521 -0.000449227 0.000138305 7 1 0.000364515 -0.000201753 -0.000002723 8 1 -0.000574658 0.000367492 0.000000133 9 1 0.000010558 0.000327319 -0.000374284 10 1 0.000034583 -0.000000680 -0.000035992 11 1 0.000334372 -0.000202784 0.000021993 12 1 0.000037732 -0.000026313 -0.000001401 13 6 0.000203663 -0.000080874 0.000362007 14 1 -0.000008908 -0.000039480 -0.000041789 15 1 0.000072869 -0.000024715 -0.000135654 16 1 -0.000081789 0.000029766 0.000022778 17 6 -0.000052008 -0.000642234 0.000163626 18 1 -0.000005196 0.000001626 -0.000011744 19 1 -0.000056765 -0.000114901 0.000021989 20 1 -0.000069443 0.000071934 -0.000128522 21 6 -0.001384325 -0.000148590 0.000282124 22 1 0.000011825 -0.000137025 0.000106292 23 1 -0.000011200 -0.000106598 -0.000132795 24 1 0.000142734 0.000187269 0.000113408 25 6 -0.000242141 0.000268534 0.000035049 26 1 0.000035472 -0.000106314 0.000086471 27 1 0.000159195 -0.000056534 -0.000049994 28 6 -0.000047223 -0.000388931 -0.000464125 29 1 -0.000297194 0.000108759 0.000030486 30 1 -0.000002592 0.000023304 -0.000034605 31 6 0.002919248 0.003100906 -0.000764061 32 1 0.000057856 -0.000277850 0.000264193 33 6 -0.000118020 0.000451470 0.000165344 34 6 0.000839343 0.000907505 -0.000047861 35 1 -0.000524186 -0.000019344 0.000463789 36 1 -0.000084333 0.000092743 -0.000205535 37 1 -0.001233689 -0.001068893 -0.000339182 38 6 0.000702598 0.001415287 -0.000350541 39 1 0.000037785 0.000020892 0.000010729 40 1 0.000025802 -0.000319397 0.000234327 41 6 0.001246504 0.000812806 -0.000313712 42 1 0.000041010 0.000026283 -0.000008152 43 1 0.000065710 -0.000416660 0.000332459 44 6 0.000787961 -0.000150231 -0.000080981 45 6 0.000588422 -0.000176656 0.000004780 46 1 -0.000016798 0.000021080 0.000040745 47 6 0.000431672 -0.000619737 -0.000235185 48 1 0.000034231 0.000039191 -0.000030673 49 1 0.000112578 0.000047043 0.000120388 50 1 0.000004232 -0.000014930 -0.000006089 51 6 0.000176742 -0.000438798 0.000002787 52 1 0.000014198 -0.000002550 0.000009037 53 1 0.000009944 -0.000011475 0.000001454 54 17 -0.000756260 -0.000553335 -0.000019467 55 7 0.000306315 -0.000120170 -0.000462429 56 1 0.000198853 0.000099822 0.000491946 57 1 -0.000063876 -0.000024218 -0.000109475 58 1 -0.000088297 0.000047469 0.000029064 59 1 0.000038275 0.000015437 0.000016734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003100906 RMS 0.000520117 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 = 0.18679 NET REACTION COORDINATE UP TO THIS POINT = 38.60667 # 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 2.487746 1.169131 -0.585330 2 6 0 1.563679 -0.112543 -0.591668 3 6 0 1.739678 -0.994723 0.638982 4 6 0 1.506702 -0.230672 1.929239 5 6 0 2.473702 0.973748 1.977340 6 6 0 2.284282 1.875997 0.767487 7 1 0 0.564619 0.328660 -0.499767 8 1 0 0.494294 0.176679 1.967343 9 1 0 1.649554 -0.878152 2.798521 10 1 0 2.260167 1.525958 2.897650 11 1 0 3.511884 0.635521 2.061955 12 1 0 1.267277 2.290181 0.793560 13 6 0 2.000986 2.123969 -1.686341 14 1 0 2.487692 3.092923 -1.546281 15 1 0 2.252414 1.767550 -2.689019 16 1 0 0.918588 2.283427 -1.636258 17 6 0 3.972858 0.883838 -0.837791 18 1 0 4.130265 0.341556 -1.774575 19 1 0 4.500362 1.837149 -0.923013 20 1 0 4.456795 0.321180 -0.038356 21 6 0 2.973490 -1.869248 0.738254 22 1 0 2.826250 -2.678777 1.457615 23 1 0 3.305127 -2.293012 -0.208410 24 1 0 3.796181 -1.264405 1.126892 25 6 0 1.569624 -0.915848 -1.881600 26 1 0 1.402434 -0.275022 -2.748374 27 1 0 2.522874 -1.427197 -2.045626 28 6 0 0.408245 -1.956704 -1.838644 29 1 0 -0.542014 -1.419044 -1.868250 30 1 0 0.470646 -2.611841 -2.709936 31 6 0 0.144429 -2.191311 0.641801 32 1 0 0.363013 -2.823646 1.503638 33 6 0 0.567725 -2.723585 -0.582480 34 6 0 1.299865 -4.010791 -0.657230 35 1 0 2.123036 -3.985706 -1.374715 36 1 0 1.640873 -4.377343 0.309503 37 1 0 0.577057 -4.746385 -1.048057 38 6 0 -1.109877 -1.345436 0.798677 39 1 0 -1.159090 -1.002434 1.834352 40 1 0 -1.062661 -0.447338 0.179676 41 6 0 -2.443113 -2.057077 0.466432 42 1 0 -2.428174 -2.412036 -0.569288 43 1 0 -2.575127 -2.935585 1.107581 44 6 0 -3.577276 -1.067330 0.664282 45 6 0 -3.907383 -0.257944 -0.354275 46 1 0 -3.394873 -0.394171 -1.305839 47 6 0 -4.183777 -1.028386 2.036124 48 1 0 -4.750904 -1.946376 2.225163 49 1 0 -3.409087 -0.974939 2.808994 50 1 0 -4.855698 -0.184316 2.186747 51 6 0 -4.856073 0.886161 -0.330383 52 1 0 -5.506552 0.896974 -1.204650 53 1 0 -5.467517 0.931492 0.567634 54 17 0 -3.928202 2.448448 -0.400261 55 7 0 3.680887 5.139198 -0.249325 56 1 0 4.216388 5.395680 0.573633 57 1 0 4.231333 5.424434 -1.052221 58 1 0 2.848873 5.719425 -0.245944 59 1 0 2.960178 2.736380 0.808120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2625094 0.1609984 0.1198640 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.6007082055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.87D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000017 -0.000008 0.000035 Rot= 1.000000 0.000005 -0.000006 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) = -1298.97789955 A.U. after 11 cycles NFock= 11 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 0.15584917D+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 -0.000193766 -0.000581158 0.000108536 2 6 -0.000173302 -0.000005126 0.000114500 3 6 -0.002604867 -0.001145726 0.000253433 4 6 -0.001170761 0.001217738 -0.000045318 5 6 0.000242467 -0.000923919 0.000116184 6 6 0.000144534 -0.000256339 0.000017536 7 1 -0.000307214 0.000226432 -0.000059005 8 1 0.000518721 -0.000297057 0.000052623 9 1 -0.000026962 -0.000285998 0.000409199 10 1 0.000062370 -0.000124542 -0.000031828 11 1 -0.000407737 0.000236518 -0.000011015 12 1 0.000032385 -0.000009898 0.000020095 13 6 -0.000041241 -0.000172729 0.000016373 14 1 0.000099301 0.000126563 0.000060247 15 1 -0.000039083 0.000005044 0.000091381 16 1 0.000155491 -0.000051233 0.000002079 17 6 -0.000460610 -0.000577463 -0.000141645 18 1 0.000002088 -0.000014396 0.000027972 19 1 0.000081132 0.000102411 -0.000011706 20 1 0.000036268 -0.000147800 0.000128973 21 6 -0.001032115 0.000183532 0.000469979 22 1 -0.000024087 0.000197142 -0.000109820 23 1 -0.000031934 0.000054520 0.000149653 24 1 -0.000471273 -0.000413300 -0.000229916 25 6 0.000048798 0.000006725 0.000058228 26 1 -0.000051485 0.000038613 -0.000065654 27 1 -0.000247068 0.000079849 0.000089599 28 6 -0.000562416 -0.000003276 -0.000197375 29 1 0.000303220 -0.000080803 -0.000032047 30 1 0.000028498 -0.000171435 -0.000122715 31 6 0.003035948 0.003169729 0.000413795 32 1 -0.000124615 0.000056360 -0.000147989 33 6 0.000070354 0.000115395 -0.001049021 34 6 -0.002742757 -0.000909977 -0.000198532 35 1 0.000222379 -0.000140914 -0.000579417 36 1 0.000210207 -0.000119193 0.000365677 37 1 0.001067116 0.001126545 0.000524705 38 6 0.000970619 0.001230513 -0.000290154 39 1 0.000008947 -0.000001501 0.000001465 40 1 0.000047862 -0.000057778 0.000079508 41 6 0.001534082 0.000090425 0.000139672 42 1 -0.000001072 0.000001431 0.000005479 43 1 0.000044523 0.000208622 -0.000154056 44 6 0.000774071 -0.000158244 -0.000044032 45 6 0.000529499 -0.000151359 0.000057867 46 1 0.000063752 -0.000002138 -0.000041048 47 6 0.000668226 -0.000390129 -0.000053678 48 1 0.000006924 -0.000113135 0.000021425 49 1 -0.000082642 -0.000031366 -0.000109601 50 1 0.000014735 -0.000029283 -0.000016335 51 6 0.000208226 -0.000456633 0.000031785 52 1 0.000015233 -0.000012795 0.000002149 53 1 0.000010769 -0.000011837 0.000003561 54 17 -0.000767924 -0.000583621 -0.000019192 55 7 0.000488368 0.000065391 0.000289125 56 1 -0.000129431 -0.000090487 -0.000363722 57 1 -0.000003182 0.000041358 0.000054110 58 1 -0.000001289 -0.000005628 -0.000032267 59 1 -0.000048280 -0.000052641 -0.000019826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169729 RMS 0.000568182 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 = 0.18819 NET REACTION COORDINATE UP TO THIS POINT = 38.79486 # 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 2.486861 1.167030 -0.585024 2 6 0 1.561354 -0.112047 -0.591474 3 6 0 1.728650 -0.999022 0.639951 4 6 0 1.503682 -0.228510 1.930519 5 6 0 2.473270 0.971299 1.977593 6 6 0 2.284735 1.874560 0.767793 7 1 0 0.561989 0.332381 -0.503993 8 1 0 0.493290 0.179484 1.971225 9 1 0 1.644380 -0.877735 2.800651 10 1 0 2.262063 1.523326 2.898242 11 1 0 3.510212 0.633689 2.061673 12 1 0 1.268259 2.289791 0.794371 13 6 0 2.001588 2.123587 -1.685677 14 1 0 2.490401 3.092061 -1.544539 15 1 0 2.252674 1.767342 -2.688373 16 1 0 0.919848 2.284172 -1.635432 17 6 0 3.971632 0.881329 -0.837815 18 1 0 4.129407 0.339341 -1.774674 19 1 0 4.500422 1.834479 -0.922241 20 1 0 4.454820 0.317098 -0.038316 21 6 0 2.967294 -1.869295 0.739468 22 1 0 2.821434 -2.678713 1.458451 23 1 0 3.300211 -2.293501 -0.206386 24 1 0 3.788059 -1.265534 1.127107 25 6 0 1.569027 -0.915426 -1.881333 26 1 0 1.401091 -0.275775 -2.749161 27 1 0 2.521360 -1.427175 -2.043837 28 6 0 0.407122 -1.957586 -1.840622 29 1 0 -0.541496 -1.418867 -1.870552 30 1 0 0.471686 -2.613395 -2.711925 31 6 0 0.156925 -2.178174 0.642390 32 1 0 0.370776 -2.813741 1.501984 33 6 0 0.567617 -2.722428 -0.585486 34 6 0 1.294451 -4.011368 -0.656945 35 1 0 2.113589 -3.992127 -1.382892 36 1 0 1.641607 -4.375122 0.310287 37 1 0 0.571251 -4.742989 -1.042244 38 6 0 -1.105444 -1.340138 0.797932 39 1 0 -1.156397 -0.998636 1.834012 40 1 0 -1.059874 -0.441487 0.181471 41 6 0 -2.436553 -2.055723 0.466268 42 1 0 -2.423002 -2.411445 -0.569222 43 1 0 -2.566312 -2.933816 1.108258 44 6 0 -3.573651 -1.068189 0.664046 45 6 0 -3.904911 -0.258818 -0.354219 46 1 0 -3.391479 -0.393520 -1.305653 47 6 0 -4.181282 -1.030655 2.035513 48 1 0 -4.747134 -1.949822 2.224010 49 1 0 -3.407398 -0.976593 2.808718 50 1 0 -4.854380 -0.187622 2.185827 51 6 0 -4.855268 0.884034 -0.330261 52 1 0 -5.505819 0.893947 -1.204475 53 1 0 -5.466770 0.928563 0.567774 54 17 0 -3.929405 2.447492 -0.400286 55 7 0 3.682206 5.139230 -0.249324 56 1 0 4.217638 5.394662 0.573396 57 1 0 4.232941 5.425567 -1.051466 58 1 0 2.850220 5.719527 -0.246219 59 1 0 2.961412 2.734073 0.808071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2626590 0.1611235 0.1199783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.4670686839 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000030 -0.000021 0.000021 Rot= 1.000000 -0.000004 -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) = -1298.97825264 A.U. after 12 cycles NFock= 12 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 0.15461587D+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 -0.000287778 -0.000378705 0.000061278 2 6 -0.000976021 0.000267794 0.000091807 3 6 -0.003141668 -0.000953159 0.000233710 4 6 -0.000325366 -0.000234941 0.000611413 5 6 -0.000370391 -0.000249938 -0.000063285 6 6 0.000102359 -0.000462252 0.000179930 7 1 0.000336870 -0.000166628 -0.000033621 8 1 -0.000368669 0.000247227 0.000004499 9 1 -0.000007622 0.000211570 -0.000210227 10 1 -0.000012240 0.000154649 0.000072401 11 1 0.000393167 -0.000278542 -0.000025075 12 1 -0.000033999 0.000008250 -0.000011027 13 6 0.000493139 0.000058607 0.000272966 14 1 -0.000158138 -0.000222987 -0.000051852 15 1 -0.000014346 0.000001405 -0.000019861 16 1 -0.000145460 0.000067314 -0.000002832 17 6 -0.000033124 -0.000722223 0.000205786 18 1 -0.000031632 -0.000010799 -0.000034817 19 1 -0.000078148 -0.000134118 0.000029252 20 1 -0.000063582 0.000064734 -0.000122426 21 6 -0.001937175 -0.000411918 0.000150869 22 1 -0.000057068 -0.000182616 0.000127901 23 1 -0.000057869 -0.000044398 -0.000068617 24 1 0.000475947 0.000506948 0.000226591 25 6 -0.000307482 0.000255585 0.000115556 26 1 0.000020732 -0.000077137 0.000059612 27 1 0.000224796 -0.000088725 -0.000046004 28 6 -0.000139403 -0.000609891 -0.000724663 29 1 -0.000243366 0.000093630 0.000004997 30 1 -0.000026166 0.000173165 0.000078712 31 6 0.003292289 0.003435972 -0.000932236 32 1 0.000081800 -0.000282249 0.000347836 33 6 -0.000059006 0.000497900 0.000119158 34 6 0.000567905 0.000472729 0.000024139 35 1 -0.000700811 -0.000042811 0.000581192 36 1 -0.000245013 0.000203619 -0.000605514 37 1 -0.000979310 -0.000816631 -0.000169599 38 6 0.001086358 0.000812854 0.000142718 39 1 0.000066614 0.000021060 -0.000013569 40 1 -0.000116392 0.000468772 -0.000318013 41 6 0.001483592 0.000329426 0.000087054 42 1 0.000086164 -0.000010050 -0.000031491 43 1 0.000030412 0.000139063 -0.000116109 44 6 0.000950302 -0.000227587 -0.000020436 45 6 0.000642923 -0.000182068 -0.000006262 46 1 0.000019579 0.000018371 0.000021341 47 6 0.000618721 -0.000655465 -0.000181648 48 1 0.000050323 0.000023920 -0.000026438 49 1 0.000055282 0.000007027 0.000029521 50 1 -0.000039399 0.000006519 0.000000387 51 6 0.000227189 -0.000483640 0.000038569 52 1 0.000012840 -0.000017967 -0.000006319 53 1 0.000022368 -0.000015349 -0.000003645 54 17 -0.000782394 -0.000621565 -0.000016152 55 7 0.000283955 -0.000001129 -0.000079678 56 1 -0.000000767 0.000022823 0.000048564 57 1 0.000058935 0.000015711 -0.000094028 58 1 0.000014014 -0.000022656 0.000066098 59 1 0.000041230 0.000021502 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435972 RMS 0.000564152 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 = 0.18808 NET REACTION COORDINATE UP TO THIS POINT = 38.98294 # 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 2.485778 1.165313 -0.584625 2 6 0 1.558319 -0.111422 -0.591230 3 6 0 1.716646 -1.003366 0.641059 4 6 0 1.500639 -0.227574 1.932357 5 6 0 2.473007 0.969525 1.977638 6 6 0 2.285132 1.873031 0.768241 7 1 0 0.560072 0.333663 -0.507012 8 1 0 0.490840 0.184402 1.975109 9 1 0 1.640780 -0.876358 2.802032 10 1 0 2.264978 1.523967 2.898105 11 1 0 3.510155 0.627816 2.059906 12 1 0 1.268956 2.289357 0.795064 13 6 0 2.002352 2.123236 -1.684953 14 1 0 2.490946 3.090826 -1.544086 15 1 0 2.252696 1.767239 -2.688021 16 1 0 0.920355 2.285513 -1.635141 17 6 0 3.970832 0.878419 -0.837452 18 1 0 4.127997 0.337481 -1.775116 19 1 0 4.499862 1.831253 -0.921019 20 1 0 4.453768 0.313470 -0.038901 21 6 0 2.960822 -1.869791 0.741149 22 1 0 2.819245 -2.678854 1.462217 23 1 0 3.293296 -2.295514 -0.204524 24 1 0 3.781928 -1.260550 1.124776 25 6 0 1.568225 -0.914967 -1.880919 26 1 0 1.400225 -0.276739 -2.749429 27 1 0 2.521532 -1.426451 -2.042939 28 6 0 0.405991 -1.958914 -1.842769 29 1 0 -0.543045 -1.419693 -1.871432 30 1 0 0.471751 -2.613116 -2.714410 31 6 0 0.169236 -2.165243 0.641557 32 1 0 0.379558 -2.803809 1.501510 33 6 0 0.568618 -2.720909 -0.587364 34 6 0 1.290822 -4.011575 -0.657761 35 1 0 2.103925 -3.998094 -1.386382 36 1 0 1.639449 -4.372803 0.307826 37 1 0 0.557452 -4.743832 -1.034628 38 6 0 -1.101153 -1.335223 0.797263 39 1 0 -1.151812 -0.994212 1.833334 40 1 0 -1.062975 -0.433799 0.180194 41 6 0 -2.430448 -2.054393 0.466333 42 1 0 -2.416351 -2.410088 -0.569355 43 1 0 -2.560630 -2.931866 1.107114 44 6 0 -3.569740 -1.068901 0.663904 45 6 0 -3.902289 -0.259560 -0.354102 46 1 0 -3.388229 -0.392719 -1.305416 47 6 0 -4.178669 -1.032947 2.034927 48 1 0 -4.743234 -1.952998 2.222524 49 1 0 -3.405582 -0.977742 2.808833 50 1 0 -4.853791 -0.191154 2.184858 51 6 0 -4.854339 0.882057 -0.330121 52 1 0 -5.504925 0.891037 -1.204351 53 1 0 -5.465810 0.925912 0.567927 54 17 0 -3.930472 2.446640 -0.400324 55 7 0 3.683363 5.139247 -0.249602 56 1 0 4.218887 5.394880 0.572462 57 1 0 4.233814 5.426258 -1.051844 58 1 0 2.851164 5.718820 -0.245130 59 1 0 2.962762 2.731900 0.808324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628006 0.1612524 0.1200921 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.2852965626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= -0.000051 0.000016 -0.000004 Rot= 1.000000 0.000004 -0.000005 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) = -1298.97862421 A.U. after 12 cycles NFock= 12 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 0.15551024D+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 -0.000211286 -0.000556408 0.000129034 2 6 -0.000403438 -0.000034640 0.000175096 3 6 -0.002910484 -0.001049171 0.000290671 4 6 -0.000975207 0.000783932 0.000276517 5 6 0.000252530 -0.000715554 0.000149679 6 6 0.000111733 -0.000354089 0.000045800 7 1 -0.000211971 0.000177070 -0.000062824 8 1 0.000194499 -0.000063628 0.000067924 9 1 -0.000026308 -0.000099670 0.000183135 10 1 0.000089937 -0.000143304 -0.000081598 11 1 -0.000366732 0.000187753 -0.000010863 12 1 0.000026148 -0.000010562 0.000022828 13 6 -0.000153002 -0.000322902 0.000111107 14 1 0.000204845 0.000243586 0.000068446 15 1 0.000009987 -0.000013183 0.000011896 16 1 0.000109690 -0.000040705 0.000012102 17 6 -0.000404768 -0.000652263 -0.000045362 18 1 0.000003357 -0.000011000 0.000012835 19 1 0.000008581 -0.000005956 -0.000003816 20 1 0.000004543 -0.000087493 0.000053894 21 6 -0.001155090 0.000401057 0.000602243 22 1 -0.000010972 0.000112320 -0.000034729 23 1 -0.000036626 -0.000026721 0.000030666 24 1 -0.000591344 -0.000473852 -0.000223166 25 6 0.000040314 -0.000000186 0.000181149 26 1 -0.000063367 0.000047053 -0.000096851 27 1 -0.000182062 0.000059962 0.000072940 28 6 -0.000426872 -0.000177198 -0.000315739 29 1 0.000132512 -0.000037887 -0.000005009 30 1 0.000020751 -0.000112066 -0.000125819 31 6 0.003425947 0.003456035 0.000306317 32 1 -0.000106915 0.000124518 -0.000277557 33 6 -0.000004262 0.000178478 -0.001009044 34 6 -0.002963005 -0.000717718 -0.000050724 35 1 0.000412845 -0.000193901 -0.000783503 36 1 0.000241336 -0.000141995 0.000479574 37 1 0.000771532 0.000880151 0.000370044 38 6 0.000885686 0.001988693 -0.000853899 39 1 0.000024042 0.000035557 0.000028893 40 1 0.000191974 -0.000783765 0.000607580 41 6 0.001604175 0.000771047 -0.000406556 42 1 0.000013307 0.000031373 0.000011756 43 1 0.000150935 -0.000461792 0.000391819 44 6 0.000914390 -0.000126694 -0.000115025 45 6 0.000697445 -0.000190571 0.000038237 46 1 0.000027111 0.000013043 0.000011310 47 6 0.000586550 -0.000548719 -0.000192482 48 1 0.000046647 -0.000036675 -0.000012544 49 1 0.000041928 0.000011899 0.000040363 50 1 0.000093738 -0.000100532 -0.000026658 51 6 0.000268132 -0.000520403 0.000016710 52 1 0.000018715 -0.000026054 0.000009990 53 1 0.000008163 -0.000026768 0.000009613 54 17 -0.000785868 -0.000644356 -0.000018784 55 7 0.000361476 -0.000124987 -0.000357832 56 1 0.000228226 0.000049735 0.000393053 57 1 -0.000080648 0.000006359 -0.000050733 58 1 -0.000153124 0.000089343 -0.000045417 59 1 -0.000000374 -0.000015593 -0.000006686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456035 RMS 0.000619261 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 = 0.18867 NET REACTION COORDINATE UP TO THIS POINT = 39.17161 # 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 2.484824 1.163332 -0.584198 2 6 0 1.555812 -0.111169 -0.590766 3 6 0 1.705417 -1.007281 0.642253 4 6 0 1.497712 -0.225657 1.934004 5 6 0 2.472990 0.967467 1.977821 6 6 0 2.285590 1.871649 0.768622 7 1 0 0.557626 0.336869 -0.510857 8 1 0 0.489355 0.189011 1.979459 9 1 0 1.636580 -0.875276 2.803851 10 1 0 2.267965 1.522425 2.898404 11 1 0 3.509053 0.625337 2.058736 12 1 0 1.269860 2.289099 0.795989 13 6 0 2.002790 2.122747 -1.684219 14 1 0 2.494022 3.089938 -1.542605 15 1 0 2.252745 1.766802 -2.687426 16 1 0 0.921236 2.286667 -1.634277 17 6 0 3.969594 0.875883 -0.837383 18 1 0 4.127027 0.335439 -1.775304 19 1 0 4.498968 1.828414 -0.920584 20 1 0 4.452147 0.310244 -0.039051 21 6 0 2.954680 -1.869603 0.742566 22 1 0 2.815140 -2.678804 1.463747 23 1 0 3.287996 -2.296435 -0.202648 24 1 0 3.773881 -1.260974 1.125025 25 6 0 1.567791 -0.914623 -1.880409 26 1 0 1.398721 -0.277503 -2.750072 27 1 0 2.520581 -1.426348 -2.041294 28 6 0 0.404923 -1.959874 -1.844688 29 1 0 -0.543093 -1.419511 -1.872103 30 1 0 0.471887 -2.612941 -2.717092 31 6 0 0.181688 -2.152284 0.641664 32 1 0 0.386137 -2.795518 1.498387 33 6 0 0.568651 -2.719765 -0.590266 34 6 0 1.284967 -4.012431 -0.657645 35 1 0 2.094136 -4.006466 -1.395598 36 1 0 1.639550 -4.371146 0.308097 37 1 0 0.549727 -4.740625 -1.028804 38 6 0 -1.097056 -1.330004 0.795992 39 1 0 -1.149201 -0.990863 1.832713 40 1 0 -1.057351 -0.429961 0.183257 41 6 0 -2.424188 -2.052855 0.465742 42 1 0 -2.411848 -2.409894 -0.569506 43 1 0 -2.548939 -2.931676 1.109834 44 6 0 -3.566081 -1.069796 0.663636 45 6 0 -3.899613 -0.260404 -0.354011 46 1 0 -3.385212 -0.392169 -1.305250 47 6 0 -4.176026 -1.035298 2.034256 48 1 0 -4.739790 -1.955774 2.221220 49 1 0 -3.403684 -0.978827 2.809181 50 1 0 -4.851683 -0.194296 2.183651 51 6 0 -4.853331 0.879924 -0.329987 52 1 0 -5.503975 0.887927 -1.204185 53 1 0 -5.464900 0.922977 0.568064 54 17 0 -3.931538 2.445698 -0.400318 55 7 0 3.684525 5.139469 -0.249942 56 1 0 4.218051 5.393000 0.575768 57 1 0 4.236338 5.427745 -1.050859 58 1 0 2.851543 5.718682 -0.246911 59 1 0 2.964135 2.729799 0.808341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629409 0.1613830 0.1202071 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.1393338593 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.76D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000030 -0.000034 0.000034 Rot= 1.000000 -0.000007 -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) = -1298.97901212 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 0.15316964D+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 -0.000342387 -0.000493032 0.000097894 2 6 -0.000911452 0.000358225 0.000117096 3 6 -0.003135695 -0.000980666 0.000448747 4 6 -0.000723698 0.000478349 0.000481312 5 6 -0.000228916 -0.000376669 -0.000001985 6 6 0.000110317 -0.000391255 0.000127305 7 1 0.000218484 -0.000081387 -0.000071508 8 1 0.000049313 0.000009221 0.000037456 9 1 -0.000045430 0.000031370 0.000023155 10 1 0.000026542 0.000017071 0.000032904 11 1 0.000203463 -0.000158771 0.000001262 12 1 0.000022804 -0.000019217 0.000005894 13 6 0.000346072 0.000080860 0.000276615 14 1 -0.000147772 -0.000246490 -0.000049452 15 1 -0.000001666 -0.000002152 -0.000015752 16 1 0.000001358 0.000034105 0.000013691 17 6 -0.000318121 -0.000810272 0.000026754 18 1 -0.000032106 -0.000030860 -0.000001004 19 1 0.000059839 0.000066384 0.000010537 20 1 0.000011275 -0.000074098 0.000025724 21 6 -0.002011816 -0.000363362 0.000249824 22 1 -0.000072556 -0.000039806 0.000031845 23 1 -0.000102059 0.000026359 0.000066150 24 1 0.000284940 0.000341504 0.000123749 25 6 -0.000258862 0.000248215 0.000118589 26 1 0.000036083 -0.000113417 0.000127414 27 1 0.000078433 -0.000037086 -0.000004326 28 6 -0.000377229 -0.000357578 -0.000512388 29 1 -0.000071866 0.000063045 -0.000034694 30 1 0.000013756 -0.000091322 -0.000099952 31 6 0.003340468 0.003536464 -0.000745608 32 1 0.000121280 -0.000190114 0.000361584 33 6 0.000019980 0.000373849 -0.000443019 34 6 0.000228761 0.000246511 -0.000450034 35 1 -0.000926890 -0.000003033 0.000751660 36 1 -0.000151802 0.000121697 -0.000358451 37 1 -0.000898999 -0.000679455 -0.000101586 38 6 0.001384230 0.000366327 0.000438214 39 1 0.000067053 0.000009255 -0.000040641 40 1 -0.000217869 0.001081851 -0.000723643 41 6 0.001762908 -0.000266928 0.000496455 42 1 0.000097633 -0.000012452 -0.000005679 43 1 0.000003983 0.000741852 -0.000587737 44 6 0.001059722 -0.000291120 0.000011377 45 6 0.000680643 -0.000181991 0.000022048 46 1 0.000075461 0.000007332 -0.000026779 47 6 0.000911311 -0.000556513 -0.000100767 48 1 0.000019685 -0.000123349 0.000001489 49 1 -0.000043082 -0.000056038 -0.000105119 50 1 -0.000094534 0.000058413 0.000002775 51 6 0.000271686 -0.000533381 0.000046110 52 1 0.000022240 -0.000028645 0.000005669 53 1 0.000022976 -0.000028695 -0.000002821 54 17 -0.000799042 -0.000676251 -0.000018621 55 7 0.000512843 0.000250329 0.000483188 56 1 -0.000371465 -0.000141941 -0.000743529 57 1 0.000028706 0.000028452 0.000141984 58 1 0.000187973 -0.000111104 0.000051825 59 1 0.000003092 -0.000028588 -0.000013198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536464 RMS 0.000592202 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 = 0.18840 NET REACTION COORDINATE UP TO THIS POINT = 39.36001 # 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 2.483727 1.161526 -0.583790 2 6 0 1.553054 -0.110170 -0.590303 3 6 0 1.693987 -1.010985 0.643775 4 6 0 1.495019 -0.223747 1.935909 5 6 0 2.472655 0.965900 1.978028 6 6 0 2.285929 1.870291 0.768983 7 1 0 0.555697 0.339084 -0.514186 8 1 0 0.488074 0.192537 1.983818 9 1 0 1.632771 -0.873832 2.805938 10 1 0 2.270400 1.521606 2.898791 11 1 0 3.508528 0.621611 2.058047 12 1 0 1.270625 2.288516 0.796777 13 6 0 2.003413 2.122305 -1.683500 14 1 0 2.494903 3.088609 -1.542095 15 1 0 2.253092 1.766563 -2.687062 16 1 0 0.922126 2.287445 -1.633539 17 6 0 3.968560 0.873079 -0.837181 18 1 0 4.125605 0.333337 -1.775586 19 1 0 4.499319 1.825548 -0.919250 20 1 0 4.450638 0.305792 -0.039406 21 6 0 2.948043 -1.869855 0.744228 22 1 0 2.811233 -2.678619 1.466439 23 1 0 3.281264 -2.297541 -0.200588 24 1 0 3.767276 -1.258269 1.123578 25 6 0 1.567001 -0.914196 -1.879614 26 1 0 1.398205 -0.278834 -2.750041 27 1 0 2.520026 -1.426083 -2.039437 28 6 0 0.403588 -1.961261 -1.846882 29 1 0 -0.544046 -1.420073 -1.874544 30 1 0 0.473030 -2.614898 -2.719342 31 6 0 0.193911 -2.139671 0.640682 32 1 0 0.393921 -2.786237 1.497665 33 6 0 0.568954 -2.718713 -0.592976 34 6 0 1.280357 -4.013208 -0.658710 35 1 0 2.083013 -4.011973 -1.399057 36 1 0 1.637859 -4.368702 0.306521 37 1 0 0.535964 -4.741830 -1.021229 38 6 0 -1.092316 -1.325413 0.795344 39 1 0 -1.144294 -0.986901 1.832044 40 1 0 -1.061588 -0.421218 0.181244 41 6 0 -2.417626 -2.051746 0.465982 42 1 0 -2.405033 -2.408409 -0.569520 43 1 0 -2.544570 -2.928601 1.107409 44 6 0 -3.561936 -1.070511 0.663460 45 6 0 -3.896852 -0.261178 -0.353958 46 1 0 -3.381395 -0.391296 -1.305047 47 6 0 -4.173217 -1.037505 2.033657 48 1 0 -4.735326 -1.959671 2.219710 49 1 0 -3.401720 -0.980633 2.808724 50 1 0 -4.851179 -0.197851 2.182886 51 6 0 -4.852307 0.877881 -0.329849 52 1 0 -5.503050 0.884980 -1.203960 53 1 0 -5.463803 0.920099 0.568269 54 17 0 -3.932568 2.444844 -0.400406 55 7 0 3.685600 5.139360 -0.249913 56 1 0 4.221023 5.393580 0.571873 57 1 0 4.235309 5.428666 -1.051435 58 1 0 2.852962 5.718142 -0.244298 59 1 0 2.965204 2.727763 0.808209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630693 0.1615178 0.1203233 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.9813674478 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= -0.000060 -0.000007 -0.000004 Rot= 1.000000 0.000004 -0.000002 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) = -1298.97940684 A.U. after 13 cycles NFock= 13 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 0.15387357D+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 -0.000177172 -0.000405114 0.000129838 2 6 -0.000780679 -0.000106081 0.000207848 3 6 -0.002903467 -0.000717914 0.000359291 4 6 -0.000528427 0.000152481 0.000569845 5 6 0.000098116 -0.000489621 0.000075144 6 6 0.000149208 -0.000387230 0.000130192 7 1 -0.000075588 0.000086933 -0.000041320 8 1 -0.000307929 0.000264798 0.000055506 9 1 -0.000010142 0.000075701 -0.000049567 10 1 0.000035451 0.000078101 0.000027428 11 1 -0.000042815 -0.000051971 -0.000041830 12 1 -0.000045788 0.000025280 0.000002381 13 6 0.000177892 -0.000287744 0.000105118 14 1 0.000102806 0.000112091 0.000054909 15 1 -0.000044667 0.000004497 0.000068079 16 1 -0.000079716 0.000029755 -0.000017185 17 6 -0.000156110 -0.000693252 0.000159586 18 1 -0.000014725 -0.000008695 -0.000026803 19 1 -0.000137763 -0.000232325 0.000019341 20 1 -0.000068956 0.000035881 -0.000091911 21 6 -0.001721863 0.000207280 0.000479305 22 1 -0.000032476 -0.000057575 0.000079858 23 1 -0.000063705 -0.000074287 -0.000053480 24 1 -0.000167996 -0.000064636 -0.000014654 25 6 -0.000054640 -0.000007646 0.000310531 26 1 -0.000063826 0.000071956 -0.000126601 27 1 -0.000009691 -0.000001707 0.000039284 28 6 -0.000291727 -0.000635152 -0.000863477 29 1 -0.000011179 -0.000005941 0.000001795 30 1 -0.000043862 0.000267093 0.000130423 31 6 0.003412417 0.003348460 0.000024841 32 1 -0.000041088 0.000171778 -0.000277581 33 6 -0.000014254 0.000330296 -0.000665488 34 6 -0.002886857 -0.000778752 0.000397359 35 1 0.000395206 -0.000256740 -0.000800903 36 1 -0.000010614 0.000005351 -0.000054175 37 1 0.000607269 0.000693518 0.000336506 38 6 0.000908310 0.002312313 -0.001061041 39 1 0.000046166 0.000060496 0.000039061 40 1 0.000223708 -0.001031785 0.000768731 41 6 0.001642822 0.001118333 -0.000634029 42 1 0.000051646 0.000021172 -0.000018775 43 1 0.000175878 -0.000746164 0.000610788 44 6 0.001065543 -0.000140093 -0.000134890 45 6 0.000833429 -0.000221124 0.000009122 46 1 0.000006260 0.000023024 0.000047042 47 6 0.000561673 -0.000788120 -0.000283806 48 1 0.000106913 0.000104330 -0.000044687 49 1 0.000133438 0.000038434 0.000136117 50 1 0.000109492 -0.000135442 -0.000023672 51 6 0.000332138 -0.000583775 0.000038897 52 1 0.000014339 -0.000036568 -0.000003972 53 1 0.000018823 -0.000028631 0.000003381 54 17 -0.000811929 -0.000709254 -0.000015315 55 7 0.000030128 -0.000270287 -0.000659932 56 1 0.000474034 0.000163356 0.000880794 57 1 0.000079598 0.000032567 -0.000302470 58 1 -0.000225398 0.000103741 0.000011516 59 1 0.000032345 0.000014611 -0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412417 RMS 0.000637253 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 = 0.18846 NET REACTION COORDINATE UP TO THIS POINT = 39.54847 # 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 2.482789 1.159831 -0.583265 2 6 0 1.550052 -0.110114 -0.589566 3 6 0 1.682832 -1.014049 0.645245 4 6 0 1.492154 -0.222189 1.937986 5 6 0 2.473017 0.964261 1.978302 6 6 0 2.286502 1.869039 0.769475 7 1 0 0.553310 0.341555 -0.517315 8 1 0 0.485765 0.199156 1.988122 9 1 0 1.629289 -0.872406 2.807600 10 1 0 2.274157 1.522276 2.898824 11 1 0 3.508395 0.617353 2.056153 12 1 0 1.271420 2.288366 0.797651 13 6 0 2.003972 2.121817 -1.682776 14 1 0 2.497036 3.087573 -1.541057 15 1 0 2.252394 1.765969 -2.686409 16 1 0 0.922536 2.289057 -1.633061 17 6 0 3.967511 0.870307 -0.836944 18 1 0 4.124326 0.331264 -1.775865 19 1 0 4.497792 1.822248 -0.919028 20 1 0 4.449475 0.303066 -0.039767 21 6 0 2.941608 -1.869576 0.745893 22 1 0 2.807697 -2.678385 1.469165 23 1 0 3.274746 -2.298934 -0.198794 24 1 0 3.760452 -1.256229 1.122640 25 6 0 1.566585 -0.914023 -1.878854 26 1 0 1.396952 -0.279574 -2.750301 27 1 0 2.519705 -1.425967 -2.037660 28 6 0 0.402476 -1.962577 -1.849283 29 1 0 -0.544355 -1.419919 -1.874763 30 1 0 0.472324 -2.612671 -2.722872 31 6 0 0.205937 -2.127167 0.640238 32 1 0 0.399914 -2.778543 1.494427 33 6 0 0.569168 -2.717492 -0.595610 34 6 0 1.273895 -4.014372 -0.658737 35 1 0 2.072742 -4.021500 -1.407192 36 1 0 1.634924 -4.368276 0.305101 37 1 0 0.526838 -4.738998 -1.015929 38 6 0 -1.088231 -1.320226 0.793810 39 1 0 -1.141047 -0.983556 1.831176 40 1 0 -1.056190 -0.417869 0.183719 41 6 0 -2.411350 -2.050054 0.465155 42 1 0 -2.400024 -2.407975 -0.570017 43 1 0 -2.533417 -2.928587 1.109609 44 6 0 -3.557908 -1.071387 0.663150 45 6 0 -3.893838 -0.261982 -0.353850 46 1 0 -3.378189 -0.390633 -1.304868 47 6 0 -4.170203 -1.040109 2.032924 48 1 0 -4.731665 -1.962155 2.218253 49 1 0 -3.399424 -0.981638 2.809247 50 1 0 -4.848960 -0.201325 2.181620 51 6 0 -4.851056 0.875678 -0.329675 52 1 0 -5.501820 0.881805 -1.203817 53 1 0 -5.462597 0.917254 0.568424 54 17 0 -3.933592 2.443881 -0.400363 55 7 0 3.686496 5.139705 -0.250454 56 1 0 4.220000 5.392062 0.575421 57 1 0 4.237924 5.430401 -1.051029 58 1 0 2.852755 5.717548 -0.245300 59 1 0 2.966548 2.725979 0.808288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631965 0.1616551 0.1204410 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.8220474401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= 0.000004 -0.000016 0.000013 Rot= 1.000000 -0.000008 -0.000005 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) = -1298.97980181 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 0.15104056D+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 -0.000345643 -0.000572916 0.000138311 2 6 -0.000709305 0.000390475 0.000106335 3 6 -0.002649885 -0.000755839 0.000622004 4 6 -0.001145916 0.001180188 0.000403562 5 6 0.000086090 -0.000482997 0.000154179 6 6 0.000090865 -0.000369089 0.000080838 7 1 0.000019402 0.000036107 -0.000095169 8 1 0.000524745 -0.000251473 0.000070241 9 1 -0.000088689 -0.000074454 0.000162234 10 1 0.000094049 -0.000147341 -0.000074660 11 1 -0.000162417 0.000051430 0.000010544 12 1 0.000060797 -0.000032835 0.000026824 13 6 -0.000064791 -0.000074163 0.000270821 14 1 0.000032350 -0.000039544 -0.000009384 15 1 0.000050804 -0.000023534 -0.000064860 16 1 0.000185161 -0.000022999 0.000037456 17 6 -0.000533662 -0.000835957 -0.000094382 18 1 -0.000024694 -0.000043413 0.000018175 19 1 0.000133725 0.000154942 -0.000000050 20 1 0.000047847 -0.000153016 0.000116174 21 6 -0.001670190 0.000068636 0.000439288 22 1 -0.000058606 0.000093373 -0.000022600 23 1 -0.000134484 0.000030824 0.000133964 24 1 -0.000212112 -0.000122384 -0.000056037 25 6 -0.000185115 0.000147224 0.000227068 26 1 0.000022716 -0.000072061 0.000080782 27 1 -0.000029770 0.000014934 0.000031357 28 6 -0.000444545 -0.000092723 -0.000177300 29 1 -0.000017028 0.000048464 -0.000039904 30 1 0.000051153 -0.000337792 -0.000304974 31 6 0.002969701 0.003156153 -0.000431516 32 1 0.000098959 0.000014601 0.000117669 33 6 -0.000042283 0.000268440 -0.000912241 34 6 -0.000696063 0.000067651 -0.000829176 35 1 -0.000727456 -0.000018616 0.000501862 36 1 0.000099919 -0.000055645 0.000234604 37 1 -0.000762808 -0.000451575 -0.000066210 38 6 0.001424182 0.000465220 0.000273246 39 1 0.000054060 0.000034046 -0.000043687 40 1 -0.000171362 0.000954116 -0.000603779 41 6 0.001834381 -0.000134652 0.000294729 42 1 0.000088078 0.000007136 0.000007637 43 1 0.000093432 0.000552215 -0.000418622 44 6 0.001104104 -0.000266625 -0.000034943 45 6 0.000752421 -0.000175193 0.000025853 46 1 0.000083129 0.000007008 -0.000027453 47 6 0.000987112 -0.000471732 -0.000115684 48 1 0.000006099 -0.000224631 0.000008754 49 1 -0.000047812 -0.000063717 -0.000107875 50 1 -0.000017263 0.000003664 -0.000009940 51 6 0.000331252 -0.000577702 0.000031853 52 1 0.000021929 -0.000049105 0.000013412 53 1 0.000013508 -0.000053838 0.000009406 54 17 -0.000799967 -0.000710247 -0.000021078 55 7 0.000680982 0.000219377 0.000286037 56 1 -0.000284491 -0.000147544 -0.000607767 57 1 -0.000139171 -0.000003977 0.000272567 58 1 0.000100509 -0.000034423 -0.000024391 59 1 0.000022068 -0.000022473 -0.000014102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156153 RMS 0.000552320 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 = 0.18849 NET REACTION COORDINATE UP TO THIS POINT = 39.73696 # 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 2.481632 1.157826 -0.582746 2 6 0 1.547539 -0.108911 -0.588843 3 6 0 1.672298 -1.016614 0.647238 4 6 0 1.489713 -0.219146 1.940138 5 6 0 2.472845 0.962880 1.978743 6 6 0 2.286855 1.867771 0.769859 7 1 0 0.551295 0.344556 -0.520771 8 1 0 0.485549 0.201560 1.992976 9 1 0 1.625626 -0.870506 2.810034 10 1 0 2.276997 1.521172 2.899370 11 1 0 3.507395 0.615402 2.055609 12 1 0 1.272248 2.287908 0.798641 13 6 0 2.004318 2.121246 -1.681985 14 1 0 2.498889 3.086297 -1.540302 15 1 0 2.252742 1.765443 -2.685975 16 1 0 0.923669 2.289553 -1.631741 17 6 0 3.966139 0.867384 -0.836827 18 1 0 4.122747 0.328978 -1.776145 19 1 0 4.497999 1.819331 -0.917867 20 1 0 4.447712 0.298552 -0.040005 21 6 0 2.934855 -1.869369 0.747673 22 1 0 2.802297 -2.677807 1.471282 23 1 0 3.267994 -2.299651 -0.196556 24 1 0 3.753339 -1.256504 1.122415 25 6 0 1.565907 -0.913624 -1.877667 26 1 0 1.396330 -0.280886 -2.750110 27 1 0 2.518968 -1.425814 -2.035285 28 6 0 0.401013 -1.963825 -1.851301 29 1 0 -0.545146 -1.420034 -1.876990 30 1 0 0.473389 -2.614853 -2.725364 31 6 0 0.217466 -2.115107 0.638901 32 1 0 0.405714 -2.770626 1.492032 33 6 0 0.568733 -2.716683 -0.598948 34 6 0 1.267610 -4.015854 -0.660013 35 1 0 2.060015 -4.028430 -1.412573 36 1 0 1.633783 -4.366177 0.304471 37 1 0 0.512054 -4.739986 -1.008451 38 6 0 -1.083192 -1.315521 0.792751 39 1 0 -1.136364 -0.979741 1.830246 40 1 0 -1.058341 -0.409837 0.182172 41 6 0 -2.404349 -2.048878 0.465134 42 1 0 -2.393708 -2.407048 -0.570051 43 1 0 -2.526068 -2.926286 1.108800 44 6 0 -3.553413 -1.072243 0.662866 45 6 0 -3.890654 -0.262839 -0.353840 46 1 0 -3.374275 -0.389878 -1.304789 47 6 0 -4.166953 -1.042494 2.032208 48 1 0 -4.726897 -1.966276 2.216632 49 1 0 -3.397014 -0.983595 2.808843 50 1 0 -4.847265 -0.204873 2.180768 51 6 0 -4.849763 0.873365 -0.329540 52 1 0 -5.500718 0.878452 -1.203542 53 1 0 -5.461287 0.913913 0.568650 54 17 0 -3.934667 2.442930 -0.400469 55 7 0 3.687681 5.139651 -0.250503 56 1 0 4.222395 5.391576 0.573284 57 1 0 4.236815 5.431593 -1.051248 58 1 0 2.853968 5.717325 -0.243843 59 1 0 2.967749 2.724059 0.807974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633211 0.1618001 0.1205635 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.7059135264 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= -0.000051 -0.000047 0.000013 Rot= 1.000000 0.000001 -0.000002 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) = -1298.98018068 A.U. after 13 cycles NFock= 13 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 0.15165413D+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 -0.000156142 -0.000207752 0.000112785 2 6 -0.001008157 -0.000059600 0.000187434 3 6 -0.002278782 -0.000210671 0.000476695 4 6 -0.000111289 -0.000310038 0.000639966 5 6 -0.000043172 -0.000069468 0.000037284 6 6 0.000167796 -0.000298424 0.000157923 7 1 0.000020952 0.000011095 -0.000032980 8 1 -0.000719265 0.000556048 0.000078322 9 1 -0.000017940 0.000133165 -0.000122267 10 1 0.000027260 0.000111927 0.000065786 11 1 0.000215423 -0.000231294 -0.000012121 12 1 -0.000015319 0.000017587 -0.000005123 13 6 0.000426056 -0.000181804 0.000156798 14 1 -0.000012878 -0.000069673 0.000019771 15 1 -0.000055423 0.000015421 0.000076991 16 1 -0.000184857 0.000079525 -0.000022692 17 6 -0.000143103 -0.000701939 0.000143695 18 1 -0.000025032 -0.000029136 -0.000016586 19 1 -0.000121737 -0.000231858 0.000019890 20 1 -0.000063276 -0.000005509 -0.000073296 21 6 -0.002061780 -0.000116156 0.000313892 22 1 -0.000071325 -0.000100492 0.000098338 23 1 -0.000134938 -0.000059670 -0.000007205 24 1 0.000227575 0.000317412 0.000168147 25 6 -0.000115428 0.000027759 0.000316275 26 1 -0.000023889 0.000019917 -0.000039420 27 1 0.000003169 -0.000011047 0.000036978 28 6 -0.000325885 -0.000609072 -0.001041953 29 1 -0.000017826 0.000012658 -0.000030160 30 1 -0.000053825 0.000296429 0.000159572 31 6 0.002750594 0.002772124 -0.000171771 32 1 0.000078070 0.000155375 -0.000089739 33 6 0.000009542 0.000345699 -0.000585895 34 6 -0.002405016 -0.000877763 0.000387028 35 1 0.000004080 -0.000237472 -0.000418523 36 1 -0.000229333 0.000119289 -0.000487229 37 1 0.000381027 0.000494303 0.000325927 38 6 0.000917182 0.001949136 -0.000869684 39 1 0.000070361 0.000064163 0.000000397 40 1 0.000145340 -0.000596188 0.000470696 41 6 0.001676597 0.000587194 -0.000235262 42 1 0.000114661 0.000014986 -0.000004656 43 1 0.000137001 -0.000180847 0.000160577 44 6 0.001137178 -0.000217364 -0.000086880 45 6 0.000850467 -0.000224394 0.000012494 46 1 0.000055832 0.000014427 0.000013420 47 6 0.000787450 -0.000852334 -0.000232917 48 1 0.000120497 0.000089150 -0.000046258 49 1 0.000098144 -0.000008417 0.000060562 50 1 0.000008114 -0.000060013 -0.000010060 51 6 0.000353907 -0.000615120 0.000052338 52 1 0.000026251 -0.000054743 0.000004118 53 1 0.000030833 -0.000045416 -0.000003208 54 17 -0.000816771 -0.000742565 -0.000016303 55 7 -0.000055281 -0.000084229 -0.000134223 56 1 0.000186496 0.000066780 0.000292166 57 1 0.000255276 0.000084578 -0.000312658 58 1 -0.000026732 -0.000030260 0.000076234 59 1 0.000011268 -0.000025416 -0.000013431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772124 RMS 0.000552371 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 = 0.18905 NET REACTION COORDINATE UP TO THIS POINT = 39.92601 # 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 2.480684 1.156497 -0.582185 2 6 0 1.544203 -0.108630 -0.587779 3 6 0 1.662019 -1.018150 0.649160 4 6 0 1.486902 -0.217585 1.942518 5 6 0 2.473613 0.962020 1.979159 6 6 0 2.287615 1.866767 0.770392 7 1 0 0.548921 0.346611 -0.523115 8 1 0 0.482682 0.210598 1.997364 9 1 0 1.622214 -0.868665 2.811990 10 1 0 2.281110 1.522117 2.899730 11 1 0 3.508078 0.610885 2.054284 12 1 0 1.273238 2.287648 0.799641 13 6 0 2.005029 2.120731 -1.681219 14 1 0 2.500633 3.085063 -1.539692 15 1 0 2.252217 1.764774 -2.685315 16 1 0 0.923952 2.291320 -1.631436 17 6 0 3.965094 0.864289 -0.836602 18 1 0 4.121193 0.326108 -1.776147 19 1 0 4.497079 1.815611 -0.917945 20 1 0 4.446413 0.295157 -0.040223 21 6 0 2.928060 -1.868959 0.749729 22 1 0 2.798002 -2.676982 1.474750 23 1 0 3.260257 -2.301205 -0.194425 24 1 0 3.747589 -1.253475 1.121009 25 6 0 1.565304 -0.913562 -1.876437 26 1 0 1.395841 -0.281854 -2.749720 27 1 0 2.518307 -1.426103 -2.032593 28 6 0 0.399586 -1.965232 -1.854254 29 1 0 -0.545605 -1.419745 -1.878691 30 1 0 0.473051 -2.613413 -2.729156 31 6 0 0.228441 -2.103575 0.637944 32 1 0 0.411100 -2.763458 1.489302 33 6 0 0.568441 -2.715544 -0.601812 34 6 0 1.259802 -4.017618 -0.660410 35 1 0 2.048110 -4.038105 -1.418680 36 1 0 1.627815 -4.366807 0.301961 37 1 0 0.501295 -4.737840 -1.003725 38 6 0 -1.078821 -1.310416 0.791073 39 1 0 -1.132144 -0.976288 1.829065 40 1 0 -1.054410 -0.405777 0.183154 41 6 0 -2.397393 -2.047137 0.464321 42 1 0 -2.387297 -2.405743 -0.570783 43 1 0 -2.517419 -2.924782 1.108376 44 6 0 -3.548628 -1.073110 0.662495 45 6 0 -3.887061 -0.263695 -0.353788 46 1 0 -3.369997 -0.389033 -1.304619 47 6 0 -4.163214 -1.045400 2.031415 48 1 0 -4.722228 -1.969455 2.214878 49 1 0 -3.394090 -0.985357 2.808912 50 1 0 -4.845335 -0.208938 2.179684 51 6 0 -4.848214 0.870852 -0.329329 52 1 0 -5.499250 0.874940 -1.203281 53 1 0 -5.459664 0.910612 0.568907 54 17 0 -3.935795 2.441869 -0.400452 55 7 0 3.688434 5.139912 -0.250917 56 1 0 4.222904 5.391415 0.573509 57 1 0 4.237968 5.433840 -1.051638 58 1 0 2.853744 5.715924 -0.242405 59 1 0 2.968921 2.722614 0.807765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634371 0.1619484 0.1206874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.5592003639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= -0.000022 -0.000014 -0.000008 Rot= 1.000000 -0.000005 -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) = -1298.98053183 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 0.14864011D+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 -0.000254714 -0.000528739 0.000162082 2 6 -0.000547146 0.000348174 0.000051095 3 6 -0.001696955 -0.000297437 0.000678692 4 6 -0.001384060 0.001707497 0.000392620 5 6 0.000278738 -0.000624716 0.000247220 6 6 0.000120297 -0.000299849 0.000078297 7 1 -0.000134175 0.000130221 -0.000097312 8 1 0.000957703 -0.000508258 0.000048214 9 1 -0.000130149 -0.000089224 0.000182294 10 1 0.000085195 -0.000057192 -0.000039939 11 1 -0.000336442 0.000105741 -0.000028316 12 1 0.000009796 0.000007406 0.000026311 13 6 -0.000183475 -0.000075100 0.000156466 14 1 0.000081998 0.000024593 0.000017712 15 1 0.000027682 -0.000021568 -0.000016830 16 1 0.000258181 -0.000032110 0.000029730 17 6 -0.000457432 -0.000793591 0.000011298 18 1 -0.000040911 -0.000053070 -0.000016371 19 1 0.000071300 0.000021008 0.000019113 20 1 -0.000011805 -0.000075239 0.000037793 21 6 -0.001355076 0.000379208 0.000464758 22 1 -0.000067933 0.000077616 0.000024579 23 1 -0.000176285 0.000002048 0.000141425 24 1 -0.000398916 -0.000307746 -0.000087457 25 6 -0.000205757 0.000040027 0.000353257 26 1 0.000007807 0.000019378 -0.000018902 27 1 0.000030610 0.000009042 0.000036431 28 6 -0.000345765 -0.000176095 -0.000272343 29 1 -0.000038897 0.000028399 -0.000043250 30 1 0.000015642 -0.000149819 -0.000189613 31 6 0.002070329 0.002172311 -0.000264279 32 1 0.000094858 0.000206648 -0.000101119 33 6 -0.000169285 0.000283182 -0.000852946 34 6 -0.001343825 0.000003043 -0.000710058 35 1 -0.000372926 -0.000072922 0.000108357 36 1 0.000167042 -0.000114073 0.000455355 37 1 -0.000792885 -0.000402851 -0.000074502 38 6 0.001277695 0.000635807 0.000056433 39 1 0.000050193 0.000091452 -0.000016684 40 1 -0.000106711 0.000646266 -0.000375127 41 6 0.001581626 0.000416515 -0.000243420 42 1 0.000094370 0.000012971 -0.000020637 43 1 0.000215607 -0.000075697 0.000092915 44 6 0.001075329 -0.000205067 -0.000110107 45 6 0.000823484 -0.000169528 -0.000017759 46 1 0.000050921 0.000018492 0.000023179 47 6 0.000824462 -0.000501698 -0.000199035 48 1 0.000055205 -0.000174977 -0.000014524 49 1 0.000048053 -0.000034428 0.000003242 50 1 0.000124074 -0.000124437 -0.000022328 51 6 0.000378788 -0.000605892 0.000025140 52 1 0.000019859 -0.000075898 0.000008534 53 1 0.000017917 -0.000075184 0.000011347 54 17 -0.000795634 -0.000727446 -0.000019656 55 7 0.000559107 0.000030214 -0.000311656 56 1 0.000096566 -0.000029071 0.000091751 57 1 -0.000225740 -0.000033359 0.000215531 58 1 -0.000073540 0.000070175 -0.000076380 59 1 0.000076006 0.000024845 -0.000010616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172311 RMS 0.000471512 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 = 0.18920 NET REACTION COORDINATE UP TO THIS POINT = 40.11520 # 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 2.479606 1.154467 -0.581452 2 6 0 1.541986 -0.107234 -0.586814 3 6 0 1.653461 -1.018701 0.651563 4 6 0 1.484936 -0.213148 1.945054 5 6 0 2.473619 0.960928 1.980114 6 6 0 2.288152 1.865838 0.770897 7 1 0 0.547001 0.350321 -0.526312 8 1 0 0.483617 0.211359 2.002003 9 1 0 1.618885 -0.865788 2.814885 10 1 0 2.284975 1.523050 2.900302 11 1 0 3.506874 0.609190 2.053106 12 1 0 1.274139 2.287918 0.800748 13 6 0 2.005307 2.120273 -1.680402 14 1 0 2.502589 3.083808 -1.539133 15 1 0 2.251452 1.763827 -2.684662 16 1 0 0.925228 2.292184 -1.629597 17 6 0 3.963491 0.860976 -0.836397 18 1 0 4.118791 0.323703 -1.776693 19 1 0 4.496594 1.812094 -0.916861 20 1 0 4.444701 0.290808 -0.040732 21 6 0 2.921472 -1.868316 0.751791 22 1 0 2.791235 -2.675685 1.477444 23 1 0 3.252505 -2.302307 -0.192044 24 1 0 3.741347 -1.255188 1.121155 25 6 0 1.564763 -0.913253 -1.874880 26 1 0 1.395387 -0.282961 -2.749304 27 1 0 2.517991 -1.425919 -2.029762 28 6 0 0.397965 -1.966325 -1.856216 29 1 0 -0.546262 -1.419145 -1.879954 30 1 0 0.472792 -2.613088 -2.732329 31 6 0 0.237941 -2.093159 0.636074 32 1 0 0.414434 -2.757316 1.485676 33 6 0 0.567258 -2.714777 -0.605121 34 6 0 1.251131 -4.020015 -0.661986 35 1 0 2.032983 -4.048492 -1.426595 36 1 0 1.625086 -4.365575 0.301151 37 1 0 0.482210 -4.738736 -0.995810 38 6 0 -1.073756 -1.305523 0.789428 39 1 0 -1.127485 -0.971906 1.827564 40 1 0 -1.054718 -0.398710 0.181347 41 6 0 -2.390266 -2.045841 0.463764 42 1 0 -2.381011 -2.405612 -0.571128 43 1 0 -2.506053 -2.924048 1.109752 44 6 0 -3.543758 -1.074250 0.661970 45 6 0 -3.883163 -0.264651 -0.353859 46 1 0 -3.365618 -0.388296 -1.304589 47 6 0 -4.159178 -1.048360 2.030506 48 1 0 -4.716564 -1.973835 2.213194 49 1 0 -3.390559 -0.987303 2.808513 50 1 0 -4.841974 -0.213077 2.178806 51 6 0 -4.846417 0.868100 -0.329200 52 1 0 -5.497675 0.870800 -1.203033 53 1 0 -5.457775 0.906528 0.569176 54 17 0 -3.936976 2.440760 -0.400549 55 7 0 3.689678 5.140102 -0.251307 56 1 0 4.224584 5.389287 0.574119 57 1 0 4.237252 5.435914 -1.051671 58 1 0 2.854469 5.715857 -0.241783 59 1 0 2.970653 2.721034 0.807275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635479 0.1621019 0.1208138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2135.4332288857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_38679620/Gau-2203015.chk" B after Tr= -0.000061 -0.000079 0.000021 Rot= 1.000000 -0.000004 -0.000007 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) = -1298.98084251 A.U. after 13 cycles NFock= 13 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 0.14892300D+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 -0.000092615 0.000117501 0.000064533 2 6 -0.001121547 0.000032693 0.000077782 3 6 -0.001192659 0.000248035 0.000596966 4 6 0.000364481 -0.001032050 0.000645393 5 6 0.000071701 0.000646997 0.000043923 6 6 0.000174512 -0.000165214 0.000170693 7 1 0.000100661 -0.000074425 -0.000013603 8 1 -0.001288585 0.000970810 0.000116720 9 1 -0.000021200 0.000189687 -0.000257511 10 1 0.000053929 -0.000046192 -0.000025834 11 1 0.000272101 -0.000276660 0.000055116 12 1 0.000085916 -0.000014752 -0.000008214 13 6 0.000336945 -0.000261382 0.000245888 14 1 0.000073743 -0.000006243 0.000021140 15 1 0.000005687 0.000006234 -0.000008351 16 1 -0.000206680 0.000080753 -0.000003924 17 6 -0.000224587 -0.000632640 -0.000025200 18 1 -0.000009068 -0.000036394 0.000031187 19 1 -0.000023560 -0.000149217 0.000000380 20 1 -0.000026361 -0.000121455 0.000034841 21 6 -0.001903998 -0.000186208 0.000258372 22 1 -0.000054233 -0.000048380 0.000057015 23 1 -0.000165746 -0.000059225 0.000075080 24 1 0.000329624 0.000362932 0.000224783 25 6 -0.000116456 0.000000840 0.000311430 26 1 0.000012375 0.000006793 0.000015892 27 1 -0.000066540 0.000003853 0.000040666 28 6 -0.000310498 -0.000055294 -0.000723429 29 1 -0.000035799 0.000043133 -0.000062418 30 1 -0.000004993 -0.000006813 -0.000052483 31 6 0.001622201 0.001757100 0.000001296 32 1 0.000168448 0.000239832 -0.000026090 33 6 -0.000003449 0.000219998 -0.000814002 34 6 -0.002423774 -0.001252789 -0.000132455 35 1 -0.000455998 -0.000180141 0.000036232 36 1 -0.000256080 0.000065301 -0.000532009 37 1 0.000653919 0.000750841 0.000496405 38 6 0.000721174 0.001661922 -0.000779117 39 1 0.000050670 0.000061728 -0.000039050 40 1 0.000119746 -0.000337920 0.000288089 41 6 0.001598199 -0.000138817 0.000227958 42 1 0.000143038 0.000029399 0.000052106 43 1 0.000059787 0.000475827 -0.000364020 44 6 0.001091349 -0.000321060 -0.000038949 45 6 0.000821151 -0.000201792 -0.000018331 46 1 0.000085517 0.000004051 -0.000012566 47 6 0.001040829 -0.000830365 -0.000152881 48 1 0.000094804 -0.000004814 -0.000029937 49 1 0.000045381 -0.000067383 -0.000033289 50 1 -0.000135488 0.000062570 0.000016648 51 6 0.000359112 -0.000615450 0.000034293 52 1 0.000030895 -0.000065520 0.000022443 53 1 0.000021652 -0.000058823 -0.000001164 54 17 -0.000804569 -0.000742439 -0.000018588 55 7 0.000045243 0.000076384 0.000383906 56 1 -0.000133552 -0.000045699 -0.000346765 57 1 0.000327803 0.000113948 -0.000228992 58 1 0.000118917 -0.000103238 0.000107422 59 1 -0.000023479 -0.000090371 -0.000005425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002423774 RMS 0.000491632 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 = 0.18897 NET REACTION COORDINATE UP TO THIS POINT = 40.30418 # 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 2.478813 1.154010 -0.580959 2 6 0 1.538801 -0.106478 -0.585480 3 6 0 1.645486 -1.018272 0.653979 4 6 0 1.482166 -0.211672 1.947483 5 6 0 2.475342 0.961527 1.980535 6 6 0 2.289358 1.865396 0.771473 7 1 0 0.544981 0.351961 -0.527670 8 1 0 0.480090 0.224226 2.006362 9 1 0 1.615386 -0.863227 2.816844 10 1 0 2.289648 1.523409 2.901110 11 1 0 3.508523 0.605821 2.052612 12 1 0 1.275740 2.287848 0.802086 13 6 0 2.006064 2.119835 -1.679552 14 1 0 2.505875 3.082585 -1.538904 15 1 0 2.251408 1.762986 -2.684111 16 1 0 0.925714 2.294519 -1.628749 17 6 0 3.962493 0.857661 -0.836380 18 1 0 4.116859 0.319798 -1.776383 19 1 0 4.497161 1.807835 -0.917502 20 1 0 4.442937 0.286104 -0.040802 21 6 0 2.915043 -1.867659 0.754436 22 1 0 2.785580 -2.673956 1.481584 23 1 0 3.244121 -2.304408 -0.189187 24 1 0 3.736921 -1.253597 1.120476 25 6 0 1.564053 -0.913166 -1.873061 26 1 0 1.395635 -0.283854 -2.748269 27 1 0 2.516757 -1.426670 -2.026028 28 6 0 0.396366 -1.967113 -1.859264 29 1 0 -0.547156 -1.418512 -1.883937 30 1 0 0.473739 -2.613803 -2.735706 31 6 0 0.246166 -2.083879 0.634679 32 1 0 0.418273 -2.751324 1.483213 33 6 0 0.565567 -2.713854 -0.608379 34 6 0 1.240785 -4.022749 -0.662663 35 1 0 2.018098 -4.058241 -1.430805 36 1 0 1.616449 -4.367568 0.298602 37 1 0 0.470060 -4.736561 -0.991593 38 6 0 -1.069530 -1.300555 0.787554 39 1 0 -1.122665 -0.967765 1.825846 40 1 0 -1.051501 -0.394685 0.180705 41 6 0 -2.382812 -2.044206 0.462962 42 1 0 -2.373097 -2.403521 -0.572017 43 1 0 -2.499324 -2.921240 1.106930 44 6 0 -3.538315 -1.075248 0.661449 45 6 0 -3.878856 -0.265638 -0.353975 46 1 0 -3.360057 -0.387360 -1.304438 47 6 0 -4.154479 -1.051838 2.029684 48 1 0 -4.709759 -1.978884 2.211107 49 1 0 -3.386471 -0.990013 2.807797 50 1 0 -4.840546 -0.218436 2.178351 51 6 0 -4.844502 0.865085 -0.329038 52 1 0 -5.495993 0.866486 -1.202674 53 1 0 -5.455656 0.902173 0.569526 54 17 0 -3.938282 2.439532 -0.400610 55 7 0 3.690347 5.140272 -0.251554 56 1 0 4.226895 5.389850 0.571268 57 1 0 4.236009 5.439158 -1.052802 58 1 0 2.854343 5.714045 -0.237587 59 1 0 2.971954 2.720199 0.806831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2636464 0.1622529 0.1209364 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2136.2258676037 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000019 -0.000037 -0.000010 Rot= 1.000000 -0.000002 -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) = -1298.98111737 A.U. after 11 cycles NFock= 11 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 0.14546964D+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 -0.000061878 -0.000523428 0.000213531 2 6 -0.000338398 0.000266928 0.000004950 3 6 -0.000694188 0.000114830 0.000560723 4 6 -0.001605203 0.002532385 0.000263276 5 6 0.000258176 -0.000949063 0.000280893 6 6 0.000200637 -0.000084425 0.000043015 7 1 -0.000286703 0.000209650 -0.000061427 8 1 0.001608454 -0.000941054 -0.000059743 9 1 -0.000159731 -0.000184098 0.000284393 10 1 0.000023609 0.000128362 0.000070898 11 1 -0.000374477 0.000089532 -0.000066269 12 1 -0.000051320 0.000062957 0.000014066 13 6 0.000085511 0.000255265 -0.000018741 14 1 -0.000095323 -0.000170268 -0.000019463 15 1 -0.000053898 0.000012159 0.000108533 16 1 0.000243221 0.000004470 -0.000002936 17 6 -0.000290913 -0.000718408 0.000168323 18 1 -0.000046039 -0.000040665 -0.000061991 19 1 0.000002465 -0.000157620 0.000048566 20 1 -0.000125855 0.000090983 -0.000109804 21 6 -0.001232734 0.000267780 0.000341743 22 1 -0.000040841 0.000009056 0.000061336 23 1 -0.000183332 -0.000005384 0.000180539 24 1 -0.000187261 -0.000150663 0.000011872 25 6 -0.000256703 0.000013769 0.000322002 26 1 0.000047205 0.000066031 -0.000039095 27 1 0.000118126 -0.000010071 0.000014994 28 6 -0.000252986 -0.000325452 -0.000687014 29 1 0.000024041 -0.000029197 -0.000031316 30 1 -0.000064924 0.000264897 0.000127061 31 6 0.001006903 0.000999864 -0.000121666 32 1 0.000101489 0.000318807 -0.000190122 33 6 -0.000281178 0.000351195 -0.000392482 34 6 -0.001391606 0.000130775 -0.000249897 35 1 -0.000036282 -0.000119723 -0.000212316 36 1 0.000039611 -0.000076707 0.000268634 37 1 -0.001025394 -0.000603673 -0.000103426 38 6 0.001018449 0.000699095 -0.000044547 39 1 -0.000005684 0.000115895 0.000004518 40 1 -0.000054316 0.000415219 -0.000233568 41 6 0.001192609 0.000811335 -0.000657502 42 1 0.000052444 0.000002537 -0.000056142 43 1 0.000245333 -0.000575808 0.000494805 44 6 0.000927666 -0.000179013 -0.000181918 45 6 0.000827613 -0.000153092 -0.000052259 46 1 0.000008287 0.000021472 0.000053438 47 6 0.000590418 -0.000655592 -0.000264419 48 1 0.000114205 -0.000007887 -0.000027668 49 1 0.000139818 0.000009020 0.000125384 50 1 0.000223639 -0.000231258 -0.000026282 51 6 0.000396052 -0.000618577 0.000013475 52 1 0.000016816 -0.000066459 0.000009615 53 1 0.000019478 -0.000060623 0.000000077 54 17 -0.000803715 -0.000732964 -0.000017253 55 7 0.000262801 -0.000116838 -0.000642944 56 1 0.000409545 0.000069450 0.000610041 57 1 -0.000127054 -0.000019794 0.000025552 58 1 -0.000189785 0.000107205 -0.000079786 59 1 0.000113097 0.000066879 -0.000014259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532385 RMS 0.000448458 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 = 0.18752 NET REACTION COORDINATE UP TO THIS POINT = 40.49169 # 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 2.478180 1.152259 -0.580056 2 6 0 1.536979 -0.104998 -0.584456 3 6 0 1.640163 -1.016602 0.656318 4 6 0 1.480996 -0.205659 1.949843 5 6 0 2.475413 0.960764 1.982046 6 6 0 2.290412 1.865287 0.771982 7 1 0 0.543306 0.356086 -0.530008 8 1 0 0.482411 0.223546 2.009302 9 1 0 1.611901 -0.859470 2.820148 10 1 0 2.294296 1.526545 2.901826 11 1 0 3.507287 0.603765 2.051281 12 1 0 1.277151 2.289447 0.803177 13 6 0 2.006830 2.120035 -1.678933 14 1 0 2.507588 3.081397 -1.539606 15 1 0 2.249205 1.761773 -2.683292 16 1 0 0.927366 2.296895 -1.626743 17 6 0 3.960887 0.853935 -0.836077 18 1 0 4.113992 0.316578 -1.776752 19 1 0 4.496764 1.803276 -0.917104 20 1 0 4.440975 0.282249 -0.041207 21 6 0 2.909209 -1.867058 0.756945 22 1 0 2.778716 -2.671776 1.486142 23 1 0 3.234932 -2.307169 -0.186339 24 1 0 3.733200 -1.254567 1.119797 25 6 0 1.563666 -0.912924 -1.871467 26 1 0 1.396581 -0.284474 -2.747443 27 1 0 2.516692 -1.426773 -2.022697 28 6 0 0.394628 -1.967593 -1.861395 29 1 0 -0.547373 -1.416742 -1.884891 30 1 0 0.471767 -2.610198 -2.739376 31 6 0 0.252432 -2.076503 0.633140 32 1 0 0.419783 -2.746918 1.480225 33 6 0 0.563799 -2.712788 -0.610631 34 6 0 1.229700 -4.025926 -0.664419 35 1 0 2.000501 -4.073198 -1.440436 36 1 0 1.609744 -4.368355 0.296228 37 1 0 0.445219 -4.736683 -0.983120 38 6 0 -1.065187 -1.295887 0.785579 39 1 0 -1.119236 -0.962691 1.823829 40 1 0 -1.049412 -0.389528 0.178545 41 6 0 -2.376194 -2.042902 0.461592 42 1 0 -2.366718 -2.403391 -0.573181 43 1 0 -2.486440 -2.921638 1.108551 44 6 0 -3.533560 -1.076774 0.660591 45 6 0 -3.874440 -0.266644 -0.354148 46 1 0 -3.354701 -0.386435 -1.304283 47 6 0 -4.149688 -1.055771 2.028683 48 1 0 -4.702456 -1.984015 2.209845 49 1 0 -3.381425 -0.992020 2.807023 50 1 0 -4.836471 -0.224137 2.177850 51 6 0 -4.842294 0.861938 -0.328932 52 1 0 -5.493965 0.861687 -1.202440 53 1 0 -5.453208 0.897366 0.569832 54 17 0 -3.939634 2.438259 -0.400658 55 7 0 3.691498 5.140781 -0.252236 56 1 0 4.229071 5.386902 0.572616 57 1 0 4.235146 5.443139 -1.053191 58 1 0 2.854267 5.713182 -0.235467 59 1 0 2.974690 2.719264 0.805995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2637272 0.1623955 0.1210521 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2136.9666616177 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000074 -0.000102 0.000017 Rot= 1.000000 -0.000008 -0.000011 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) = -1298.98135341 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 0.14480297D+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 -0.000079175 0.000462026 -0.000064527 2 6 -0.000908743 0.000201885 -0.000090765 3 6 -0.000463824 0.000289653 0.000718706 4 6 0.000622356 -0.001783228 0.000758004 5 6 0.000423988 0.001325454 -0.000010107 6 6 0.000272223 -0.000087844 0.000230389 7 1 0.000144739 -0.000141764 0.000016780 8 1 -0.001646223 0.001197695 0.000087261 9 1 -0.000028821 0.000362868 -0.000552090 10 1 0.000036265 -0.000194678 -0.000125472 11 1 0.000174969 -0.000211497 0.000091789 12 1 0.000154419 -0.000028169 -0.000026545 13 6 -0.000039713 -0.000512129 0.000313114 14 1 0.000311324 0.000281791 0.000084969 15 1 0.000084095 -0.000014690 -0.000139582 16 1 -0.000090147 0.000020604 0.000023688 17 6 -0.000228930 -0.000530906 -0.000188121 18 1 -0.000011275 -0.000033792 0.000053528 19 1 0.000050956 -0.000064522 0.000011671 20 1 0.000032813 -0.000189030 0.000133655 21 6 -0.001139217 0.000106341 0.000400501 22 1 0.000017193 0.000124793 -0.000057892 23 1 -0.000074768 -0.000056433 0.000163408 24 1 -0.000025725 -0.000103407 0.000051359 25 6 -0.000112195 -0.000083606 0.000391167 26 1 0.000009747 0.000097683 -0.000098185 27 1 -0.000052938 0.000005743 0.000023688 28 6 -0.000126820 0.000585368 0.000026976 29 1 -0.000110733 0.000076584 -0.000029011 30 1 0.000060501 -0.000373103 -0.000267412 31 6 0.000650547 0.000965414 0.000220367 32 1 0.000183937 0.000280931 -0.000028549 33 6 -0.000138239 0.000026278 -0.001227932 34 6 -0.002768683 -0.001451807 -0.001147116 35 1 -0.000807919 -0.000022879 0.000428199 36 1 0.000029441 -0.000179498 0.000086491 37 1 0.001035576 0.001085827 0.000660922 38 6 0.000605276 0.001053355 -0.000357261 39 1 0.000009760 0.000028034 -0.000069436 40 1 -0.000001534 0.000122575 -0.000068682 41 6 0.001334204 -0.000454915 0.000345386 42 1 0.000079062 0.000016285 0.000057328 43 1 -0.000010948 0.000656610 -0.000515836 44 6 0.000944470 -0.000406033 -0.000047560 45 6 0.000777190 -0.000155027 -0.000097641 46 1 0.000020668 0.000003102 0.000014299 47 6 0.001165317 -0.000757256 -0.000091343 48 1 0.000010038 -0.000134095 0.000003574 49 1 -0.000023777 -0.000071164 -0.000088646 50 1 -0.000205599 0.000148770 0.000041312 51 6 0.000353864 -0.000582335 0.000008801 52 1 0.000000677 -0.000039519 0.000015703 53 1 -0.000008336 -0.000038714 0.000005017 54 17 -0.000796250 -0.000719022 -0.000018235 55 7 0.000389764 0.000092121 0.000395110 56 1 -0.000217969 -0.000099340 -0.000482815 57 1 0.000129059 0.000065428 -0.000039172 58 1 0.000055006 -0.000013623 0.000039953 59 1 -0.000050945 -0.000149195 0.000026820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768683 RMS 0.000500968 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 = 0.18665 NET REACTION COORDINATE UP TO THIS POINT = 40.67834 # 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 2.477830 1.152861 -0.579812 2 6 0 1.534913 -0.103589 -0.583232 3 6 0 1.635004 -1.015143 0.659063 4 6 0 1.478304 -0.204388 1.952040 5 6 0 2.477973 0.962684 1.982348 6 6 0 2.292412 1.865542 0.772532 7 1 0 0.542230 0.357662 -0.530856 8 1 0 0.478786 0.236903 2.012141 9 1 0 1.608519 -0.855790 2.821546 10 1 0 2.298727 1.527106 2.902554 11 1 0 3.509378 0.601816 2.051203 12 1 0 1.279706 2.290440 0.804489 13 6 0 2.007617 2.119942 -1.678017 14 1 0 2.512766 3.080655 -1.539137 15 1 0 2.249184 1.761292 -2.683022 16 1 0 0.928481 2.299859 -1.624876 17 6 0 3.960189 0.850728 -0.836307 18 1 0 4.111359 0.312871 -1.776894 19 1 0 4.498657 1.798854 -0.917283 20 1 0 4.439137 0.276582 -0.041578 21 6 0 2.904139 -1.866323 0.760035 22 1 0 2.772074 -2.669649 1.489971 23 1 0 3.228196 -2.309709 -0.182448 24 1 0 3.730138 -1.257485 1.121070 25 6 0 1.563392 -0.912515 -1.869415 26 1 0 1.397149 -0.284694 -2.746489 27 1 0 2.515943 -1.427196 -2.018944 28 6 0 0.393304 -1.966888 -1.863095 29 1 0 -0.548125 -1.414567 -1.887337 30 1 0 0.472195 -2.610432 -2.741717 31 6 0 0.257290 -2.069471 0.631282 32 1 0 0.421344 -2.741855 1.477742 33 6 0 0.560445 -2.712162 -0.614214 34 6 0 1.216685 -4.029521 -0.665327 35 1 0 1.981811 -4.082741 -1.444579 36 1 0 1.601040 -4.370719 0.295362 37 1 0 0.430275 -4.734782 -0.977668 38 6 0 -1.061531 -1.290987 0.783511 39 1 0 -1.115119 -0.957186 1.821374 40 1 0 -1.049574 -0.384525 0.174911 41 6 0 -2.369375 -2.042120 0.461073 42 1 0 -2.359721 -2.403062 -0.573571 43 1 0 -2.479169 -2.919303 1.107139 44 6 0 -3.528227 -1.078339 0.659853 45 6 0 -3.869881 -0.267925 -0.354450 46 1 0 -3.349799 -0.386123 -1.304449 47 6 0 -4.144431 -1.059807 2.027880 48 1 0 -4.694200 -1.990514 2.208016 49 1 0 -3.376417 -0.994960 2.805923 50 1 0 -4.834839 -0.230434 2.177898 51 6 0 -4.840175 0.858488 -0.328935 52 1 0 -5.492197 0.856759 -1.202171 53 1 0 -5.450907 0.892357 0.570039 54 17 0 -3.941171 2.436791 -0.400868 55 7 0 3.692474 5.141049 -0.252547 56 1 0 4.232348 5.385545 0.570110 57 1 0 4.232839 5.447487 -1.054181 58 1 0 2.854761 5.712627 -0.230838 59 1 0 2.976926 2.718960 0.805522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638138 0.1625228 0.1211548 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2137.5893311507 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000029 -0.000042 0.000024 Rot= 1.000000 -0.000000 -0.000002 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) = -1298.98157217 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 0.14747284D+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 0.000163430 -0.000497973 0.000277974 2 6 -0.000192212 0.000158457 0.000123810 3 6 -0.000230150 0.000378175 0.000182868 4 6 -0.001121912 0.002759970 -0.000123826 5 6 0.000003201 -0.000964737 0.000211687 6 6 0.000218818 0.000158366 -0.000006364 7 1 -0.000292500 0.000158703 0.000021201 8 1 0.001522810 -0.000885427 -0.000098023 9 1 -0.000132890 -0.000380577 0.000501951 10 1 -0.000006643 0.000160757 0.000108293 11 1 -0.000276261 0.000049364 -0.000033230 12 1 0.000014485 0.000050387 0.000006357 13 6 0.000483222 0.000601428 -0.000104310 14 1 -0.000272694 -0.000370331 -0.000086226 15 1 -0.000077267 0.000041305 0.000173799 16 1 0.000094526 0.000045942 -0.000015651 17 6 -0.000186633 -0.000576822 0.000153898 18 1 0.000015436 0.000002664 -0.000040708 19 1 0.000008321 -0.000209026 0.000026397 20 1 -0.000189125 0.000140365 -0.000170729 21 6 -0.001436724 -0.000341902 0.000111762 22 1 -0.000014041 -0.000129432 0.000117679 23 1 -0.000149403 -0.000020864 0.000108931 24 1 0.000409510 0.000438058 0.000252176 25 6 -0.000186940 0.000162750 0.000155571 26 1 0.000107694 -0.000033513 0.000097200 27 1 0.000068068 -0.000027779 -0.000007430 28 6 -0.000288496 -0.000047768 -0.001007087 29 1 0.000043842 -0.000008657 -0.000055904 30 1 -0.000074410 0.000300382 0.000201048 31 6 0.000520683 0.000410785 -0.000040325 32 1 0.000066139 0.000239179 -0.000111060 33 6 -0.000227062 0.000321681 0.000277028 34 6 -0.001169509 -0.000103095 0.000401312 35 1 0.000007994 -0.000151399 -0.000206722 36 1 -0.000341347 0.000115229 -0.000567992 37 1 -0.000792721 -0.000501897 0.000063372 38 6 0.000363322 0.001224889 -0.000685178 39 1 -0.000040024 0.000078699 -0.000002573 40 1 0.000129827 -0.000406520 0.000305517 41 6 0.000997787 0.000435907 -0.000403143 42 1 0.000065980 0.000015361 0.000014104 43 1 0.000083173 -0.000267622 0.000229517 44 6 0.000693160 -0.000249033 -0.000139214 45 6 0.000640550 -0.000185806 0.000039113 46 1 0.000077431 -0.000016284 -0.000057785 47 6 0.000558534 -0.000749559 -0.000169375 48 1 0.000100280 0.000092198 -0.000015757 49 1 0.000085846 0.000014507 0.000073026 50 1 0.000139884 -0.000176934 -0.000009132 51 6 0.000340264 -0.000571583 0.000035339 52 1 0.000000874 -0.000035881 0.000002082 53 1 0.000003454 -0.000030439 -0.000001167 54 17 -0.000787811 -0.000701973 -0.000018968 55 7 0.000000164 0.000047961 -0.000277323 56 1 0.000223395 0.000042303 0.000269913 57 1 0.000112189 0.000009258 -0.000111372 58 1 0.000021316 -0.000056274 0.000028354 59 1 0.000101166 0.000044079 -0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759970 RMS 0.000419554 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 = 0.18480 NET REACTION COORDINATE UP TO THIS POINT = 40.86315 # 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 2.477916 1.151623 -0.578934 2 6 0 1.533283 -0.102082 -0.582257 3 6 0 1.631924 -1.012562 0.660563 4 6 0 1.478052 -0.197634 1.953216 5 6 0 2.477964 0.962588 1.983947 6 6 0 2.294210 1.866173 0.772898 7 1 0 0.541000 0.361415 -0.531573 8 1 0 0.481622 0.238442 2.012599 9 1 0 1.604129 -0.852010 2.824689 10 1 0 2.302047 1.530044 2.903459 11 1 0 3.508240 0.600486 2.051645 12 1 0 1.282224 2.293057 0.805377 13 6 0 2.009386 2.120932 -1.677586 14 1 0 2.515440 3.079742 -1.540744 15 1 0 2.247661 1.760538 -2.682196 16 1 0 0.930910 2.303706 -1.623106 17 6 0 3.958937 0.846859 -0.836138 18 1 0 4.109421 0.309034 -1.776949 19 1 0 4.499804 1.793436 -0.917504 20 1 0 4.436593 0.272402 -0.041699 21 6 0 2.898843 -1.866711 0.762879 22 1 0 2.766424 -2.667271 1.496868 23 1 0 3.218284 -2.315178 -0.178938 24 1 0 3.728600 -1.255986 1.119134 25 6 0 1.562811 -0.911850 -1.868055 26 1 0 1.399612 -0.284548 -2.745289 27 1 0 2.515121 -1.427672 -2.015608 28 6 0 0.391387 -1.966243 -1.865852 29 1 0 -0.548996 -1.412200 -1.891266 30 1 0 0.471030 -2.608465 -2.744523 31 6 0 0.261466 -2.064344 0.631231 32 1 0 0.422891 -2.738039 1.476976 33 6 0 0.558533 -2.710310 -0.614812 34 6 0 1.204158 -4.032554 -0.666607 35 1 0 1.962901 -4.098553 -1.452064 36 1 0 1.589217 -4.373867 0.290758 37 1 0 0.404529 -4.732787 -0.969417 38 6 0 -1.058743 -1.286851 0.781353 39 1 0 -1.113458 -0.951648 1.818855 40 1 0 -1.043342 -0.383536 0.173550 41 6 0 -2.363126 -2.040783 0.459073 42 1 0 -2.352444 -2.401757 -0.575496 43 1 0 -2.469902 -2.918574 1.105451 44 6 0 -3.523833 -1.080162 0.658858 45 6 0 -3.865573 -0.269154 -0.354678 46 1 0 -3.343323 -0.385299 -1.304188 47 6 0 -4.139435 -1.064733 2.027023 48 1 0 -4.685711 -1.997141 2.207136 49 1 0 -3.370659 -0.997896 2.804399 50 1 0 -4.831854 -0.237891 2.178315 51 6 0 -4.838174 0.854953 -0.328808 52 1 0 -5.490433 0.851465 -1.201915 53 1 0 -5.448741 0.886909 0.570362 54 17 0 -3.942903 2.435277 -0.400821 55 7 0 3.694033 5.141574 -0.253116 56 1 0 4.236960 5.383523 0.568579 57 1 0 4.231410 5.451774 -1.055558 58 1 0 2.855361 5.710738 -0.225391 59 1 0 2.980844 2.718408 0.804564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638951 0.1626310 0.1212491 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.1999941864 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000044 -0.000125 0.000004 Rot= 1.000000 -0.000007 -0.000008 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98175055 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 0.14970667D+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 -0.000067835 0.000545562 -0.000152212 2 6 -0.000292256 0.000212682 -0.000144962 3 6 -0.000296340 0.000148482 0.000795539 4 6 0.000264059 -0.001978711 0.000932827 5 6 0.000682039 0.001332856 -0.000103056 6 6 0.000470318 0.000045716 0.000257717 7 1 -0.000003732 -0.000067038 0.000032127 8 1 -0.001308346 0.000904966 0.000008392 9 1 -0.000044020 0.000611249 -0.000852353 10 1 -0.000014069 -0.000055726 -0.000058799 11 1 0.000158494 -0.000154700 0.000044636 12 1 0.000100803 0.000015296 -0.000056006 13 6 -0.000076038 -0.000494856 0.000260679 14 1 0.000333221 0.000360673 0.000126093 15 1 0.000063372 -0.000023838 -0.000148929 16 1 -0.000030243 -0.000007506 0.000010756 17 6 0.000013159 -0.000440175 -0.000128097 18 1 -0.000044123 -0.000033614 0.000028614 19 1 -0.000006128 -0.000081878 0.000051549 20 1 0.000035067 -0.000109435 0.000066045 21 6 -0.000032825 0.000592035 0.000626437 22 1 0.000033152 0.000292303 -0.000164546 23 1 0.000025745 -0.000011203 0.000184369 24 1 -0.000638267 -0.000737225 -0.000248319 25 6 -0.000109846 -0.000182698 0.000308499 26 1 -0.000018149 0.000206296 -0.000251289 27 1 0.000035517 -0.000002401 0.000031751 28 6 0.000102831 0.000335233 0.000458935 29 1 0.000015738 -0.000038170 0.000053427 30 1 0.000003249 -0.000044147 0.000019114 31 6 0.000113871 0.000715986 0.000109139 32 1 0.000091762 0.000154160 -0.000008590 33 6 -0.000503188 0.000068830 -0.001345838 34 6 -0.003039640 -0.000886113 -0.001561117 35 1 -0.000440522 0.000022817 0.000117308 36 1 0.000473147 -0.000412232 0.001030812 37 1 0.000740877 0.000853809 0.000467982 38 6 0.000980713 -0.000236747 0.000647362 39 1 -0.000024233 -0.000003237 -0.000041225 40 1 -0.000265294 0.001161180 -0.000828391 41 6 0.000713471 0.000086650 -0.000231202 42 1 -0.000027117 -0.000001806 -0.000036754 43 1 0.000051876 -0.000106453 0.000079792 44 6 0.000673884 -0.000351949 -0.000156972 45 6 0.000695734 -0.000131295 -0.000196676 46 1 -0.000118515 0.000032929 0.000135240 47 6 0.000859181 -0.000761083 -0.000131224 48 1 -0.000007591 -0.000059856 -0.000006145 49 1 0.000001785 0.000004081 0.000015664 50 1 -0.000081045 0.000060499 0.000020850 51 6 0.000272272 -0.000524553 -0.000034691 52 1 0.000000458 0.000010434 0.000021920 53 1 0.000002081 -0.000004559 -0.000003163 54 17 -0.000801848 -0.000708917 -0.000013845 55 7 0.000581196 -0.000128991 -0.000155308 56 1 0.000083477 -0.000014621 0.000111698 57 1 -0.000098191 0.000005305 0.000005802 58 1 -0.000208577 0.000187726 -0.000050952 59 1 -0.000074570 -0.000172023 0.000049587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039640 RMS 0.000490668 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 = 0.18579 NET REACTION COORDINATE UP TO THIS POINT = 41.04894 # 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 2.478336 1.152798 -0.578870 2 6 0 1.532744 -0.100489 -0.581303 3 6 0 1.628912 -1.010757 0.663382 4 6 0 1.475017 -0.196682 1.955112 5 6 0 2.480962 0.964793 1.984134 6 6 0 2.297293 1.867194 0.773337 7 1 0 0.540691 0.363366 -0.532658 8 1 0 0.478008 0.249342 2.013048 9 1 0 1.600472 -0.847128 2.825441 10 1 0 2.306488 1.532374 2.903672 11 1 0 3.510489 0.598355 2.051288 12 1 0 1.286005 2.295829 0.806289 13 6 0 2.010743 2.121531 -1.676862 14 1 0 2.520865 3.079669 -1.540153 15 1 0 2.247524 1.760832 -2.682194 16 1 0 0.932631 2.307527 -1.621389 17 6 0 3.958956 0.843936 -0.836389 18 1 0 4.106764 0.305968 -1.777499 19 1 0 4.502397 1.789001 -0.917049 20 1 0 4.435286 0.266894 -0.042460 21 6 0 2.895685 -1.865452 0.765949 22 1 0 2.759857 -2.664589 1.499881 23 1 0 3.213609 -2.317299 -0.174703 24 1 0 3.726664 -1.261882 1.121715 25 6 0 1.563530 -0.911411 -1.866362 26 1 0 1.401026 -0.284358 -2.744908 27 1 0 2.515623 -1.427870 -2.012095 28 6 0 0.390827 -1.964511 -1.865503 29 1 0 -0.547849 -1.408022 -1.889074 30 1 0 0.468610 -2.603696 -2.745941 31 6 0 0.263845 -2.058783 0.629010 32 1 0 0.422070 -2.733833 1.474346 33 6 0 0.554354 -2.709744 -0.618164 34 6 0 1.189625 -4.036441 -0.667874 35 1 0 1.941417 -4.110951 -1.460794 36 1 0 1.582887 -4.375820 0.291201 37 1 0 0.383748 -4.730767 -0.961185 38 6 0 -1.055512 -1.282401 0.779561 39 1 0 -1.110915 -0.945742 1.816353 40 1 0 -1.048809 -0.376250 0.166929 41 6 0 -2.358158 -2.041153 0.458684 42 1 0 -2.347334 -2.403189 -0.575709 43 1 0 -2.460547 -2.919287 1.107071 44 6 0 -3.519821 -1.082544 0.657976 45 6 0 -3.861700 -0.270729 -0.354961 46 1 0 -3.340087 -0.385599 -1.304386 47 6 0 -4.134726 -1.069111 2.026266 48 1 0 -4.678171 -2.003227 2.206002 49 1 0 -3.365866 -1.000087 2.803718 50 1 0 -4.829810 -0.244356 2.178157 51 6 0 -4.836254 0.851483 -0.328848 52 1 0 -5.488759 0.846914 -1.201604 53 1 0 -5.446443 0.882155 0.570564 54 17 0 -3.944596 2.433596 -0.401082 55 7 0 3.695225 5.142261 -0.253770 56 1 0 4.240836 5.379787 0.567876 57 1 0 4.229328 5.456513 -1.056507 58 1 0 2.856594 5.712525 -0.221425 59 1 0 2.984699 2.718422 0.804136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2639721 0.1627040 0.1213133 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.5605120006 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000059 -0.000000 0.000038 Rot= 1.000000 -0.000002 -0.000006 0.000027 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98191070 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 0.15433624D+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 0.000276444 -0.000344974 0.000229305 2 6 -0.000170677 0.000322725 0.000192118 3 6 -0.000181612 0.000395042 -0.000142267 4 6 -0.000507923 0.002916308 -0.000583967 5 6 -0.000249573 -0.000746709 0.000224992 6 6 0.000210719 0.000140909 -0.000038964 7 1 -0.000036160 -0.000026215 0.000073464 8 1 0.001239021 -0.000699339 -0.000055080 9 1 -0.000080982 -0.000612675 0.000758946 10 1 0.000022520 -0.000025741 -0.000011809 11 1 -0.000275115 0.000098231 -0.000001656 12 1 0.000107610 -0.000003771 0.000007968 13 6 0.000370108 0.000528623 -0.000071749 14 1 -0.000179613 -0.000241804 -0.000070621 15 1 -0.000020756 0.000026997 0.000118518 16 1 0.000148585 -0.000019017 0.000017900 17 6 -0.000141682 -0.000485760 0.000025632 18 1 0.000055443 0.000032640 -0.000012693 19 1 0.000064698 -0.000068495 -0.000004755 20 1 -0.000139523 0.000079709 -0.000109749 21 6 -0.001560643 -0.000823734 0.000026667 22 1 0.000015423 -0.000205855 0.000142566 23 1 -0.000063733 -0.000004993 -0.000008107 24 1 0.000769662 0.000803822 0.000349054 25 6 -0.000048233 0.000327113 0.000226734 26 1 0.000083844 -0.000125426 0.000170755 27 1 0.000048893 -0.000072550 -0.000039162 28 6 -0.000338845 0.000719022 -0.000748210 29 1 -0.000148351 0.000146067 -0.000049631 30 1 0.000043678 -0.000278280 -0.000249073 31 6 0.000473387 0.000376855 0.000001791 32 1 0.000010849 0.000059320 0.000003439 33 6 -0.000039560 0.000077464 0.000517684 34 6 -0.000695935 -0.000796562 -0.000018788 35 1 -0.000810173 0.000008880 0.000729639 36 1 -0.000610855 0.000268058 -0.001242305 37 1 -0.000010478 0.000000962 0.000372703 38 6 -0.000475040 0.001974314 -0.001529268 39 1 0.000002795 0.000030591 -0.000018874 40 1 0.000358488 -0.001497291 0.001080668 41 6 0.001047491 -0.000253737 0.000194087 42 1 0.000033744 -0.000004204 0.000063079 43 1 -0.000106655 0.000431821 -0.000335176 44 6 0.000513356 -0.000353277 -0.000055924 45 6 0.000427062 -0.000255006 0.000091236 46 1 0.000113023 -0.000046440 -0.000139490 47 6 0.000668265 -0.000567304 0.000023048 48 1 -0.000008885 -0.000058692 0.000032788 49 1 -0.000091155 -0.000024747 -0.000122828 50 1 -0.000004869 -0.000028578 0.000008723 51 6 0.000262874 -0.000465776 0.000091243 52 1 -0.000056919 -0.000026622 -0.000046636 53 1 -0.000036933 -0.000007975 0.000020103 54 17 -0.000732125 -0.000646526 -0.000015927 55 7 -0.000010858 0.000248520 0.000130711 56 1 -0.000075260 -0.000014192 -0.000196603 57 1 0.000187344 0.000013530 -0.000113366 58 1 0.000262115 -0.000197452 0.000087896 59 1 0.000091677 0.000002197 0.000019222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916308 RMS 0.000476534 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 = 0.18328 NET REACTION COORDINATE UP TO THIS POINT = 41.23222 # 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 2.479291 1.152435 -0.578279 2 6 0 1.531938 -0.098535 -0.580576 3 6 0 1.626633 -1.008534 0.664234 4 6 0 1.475438 -0.189618 1.955211 5 6 0 2.481209 0.965379 1.985237 6 6 0 2.299822 1.867975 0.773577 7 1 0 0.540769 0.366319 -0.532291 8 1 0 0.481085 0.253644 2.012236 9 1 0 1.595432 -0.843213 2.828259 10 1 0 2.309592 1.534366 2.904346 11 1 0 3.509704 0.597617 2.051993 12 1 0 1.289613 2.298989 0.806812 13 6 0 2.013135 2.122724 -1.676220 14 1 0 2.525480 3.079235 -1.540771 15 1 0 2.247676 1.760813 -2.681377 16 1 0 0.936177 2.311160 -1.618891 17 6 0 3.958584 0.840481 -0.836666 18 1 0 4.104953 0.303324 -1.778545 19 1 0 4.505389 1.783888 -0.916343 20 1 0 4.433356 0.260962 -0.043756 21 6 0 2.890763 -1.866914 0.768934 22 1 0 2.754485 -2.662865 1.507217 23 1 0 3.205026 -2.323731 -0.170668 24 1 0 3.725518 -1.260558 1.120189 25 6 0 1.563179 -0.910185 -1.864992 26 1 0 1.403620 -0.283845 -2.743928 27 1 0 2.514744 -1.428284 -2.009198 28 6 0 0.388887 -1.962268 -1.868046 29 1 0 -0.549461 -1.404215 -1.892853 30 1 0 0.468149 -2.603902 -2.748127 31 6 0 0.266968 -2.054198 0.629487 32 1 0 0.423609 -2.729863 1.474622 33 6 0 0.551942 -2.707790 -0.618430 34 6 0 1.176489 -4.039262 -0.668624 35 1 0 1.921468 -4.121691 -1.461297 36 1 0 1.567635 -4.379639 0.286798 37 1 0 0.362750 -4.727614 -0.954071 38 6 0 -1.054363 -1.278481 0.777147 39 1 0 -1.109822 -0.939671 1.813288 40 1 0 -1.041170 -0.377896 0.166548 41 6 0 -2.352473 -2.040367 0.457183 42 1 0 -2.341150 -2.403365 -0.576858 43 1 0 -2.453975 -2.917097 1.105052 44 6 0 -3.516061 -1.084728 0.657054 45 6 0 -3.858224 -0.272542 -0.355282 46 1 0 -3.334960 -0.385917 -1.304422 47 6 0 -4.130301 -1.074409 2.025626 48 1 0 -4.668826 -2.011961 2.205439 49 1 0 -3.360693 -1.003460 2.801407 50 1 0 -4.828896 -0.252978 2.179090 51 6 0 -4.834899 0.847637 -0.328736 52 1 0 -5.487909 0.841010 -1.201417 53 1 0 -5.445004 0.876257 0.570920 54 17 0 -3.946611 2.431776 -0.401069 55 7 0 3.697543 5.142655 -0.254145 56 1 0 4.246879 5.377232 0.565299 57 1 0 4.228466 5.460811 -1.057897 58 1 0 2.858903 5.711066 -0.214515 59 1 0 2.989784 2.717646 0.803643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2640858 0.1627618 0.1213789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.0756198137 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000004 -0.000132 0.000053 Rot= 1.000000 -0.000004 -0.000004 0.000029 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98205575 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15698393D+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 0.000113529 0.000178932 0.000020757 2 6 0.000191777 -0.000059223 0.000065816 3 6 -0.000254816 0.000384920 0.000579042 4 6 0.000022543 -0.001709192 0.000898132 5 6 0.000763115 0.000861133 -0.000107800 6 6 0.000582542 0.000333598 0.000134508 7 1 -0.000237036 0.000092913 0.000029570 8 1 -0.000901894 0.000557176 -0.000065473 9 1 -0.000007356 0.000649776 -0.000867298 10 1 -0.000056883 0.000038897 0.000032678 11 1 0.000100639 -0.000059781 0.000018791 12 1 0.000091038 0.000017116 -0.000052174 13 6 0.000562193 0.000036201 0.000126906 14 1 0.000011842 0.000032284 0.000018974 15 1 -0.000015132 -0.000001396 -0.000046235 16 1 -0.000251621 0.000056010 -0.000026612 17 6 0.000182567 -0.000436048 -0.000029565 18 1 0.000028361 0.000044568 0.000023539 19 1 -0.000056853 -0.000123062 0.000018339 20 1 -0.000070203 0.000054269 -0.000073854 21 6 0.000132333 0.000557230 0.000649407 22 1 0.000045753 0.000202097 -0.000135272 23 1 0.000064590 -0.000011457 0.000039074 24 1 -0.000575164 -0.000632735 -0.000247721 25 6 0.000008689 -0.000033783 0.000026585 26 1 0.000023336 0.000123554 -0.000124366 27 1 0.000003867 -0.000013089 0.000030282 28 6 0.000061678 -0.000157293 0.000188946 29 1 0.000150281 -0.000128123 -0.000020428 30 1 -0.000096479 0.000385885 0.000372065 31 6 0.000028601 0.000583509 -0.000017093 32 1 -0.000045463 0.000007052 -0.000008949 33 6 -0.000656062 0.000350577 -0.000693854 34 6 -0.003238015 0.000163040 0.000189220 35 1 0.000985011 -0.000261999 -0.001339635 36 1 0.000507367 -0.000333247 0.001007524 37 1 -0.000121794 0.000064707 0.000042925 38 6 0.001124039 -0.000850374 0.000926326 39 1 -0.000074828 -0.000056757 0.000035233 40 1 -0.000329568 0.001471885 -0.001106980 41 6 0.000291697 0.000275468 -0.000457549 42 1 -0.000025885 0.000042232 -0.000002380 43 1 0.000006551 -0.000358920 0.000276506 44 6 0.000383858 -0.000305325 -0.000160971 45 6 0.000467095 -0.000182889 -0.000091806 46 1 -0.000062850 0.000025335 0.000062962 47 6 0.000383230 -0.000989709 -0.000216572 48 1 0.000052561 0.000265972 -0.000045161 49 1 0.000101198 0.000092234 0.000187665 50 1 -0.000007654 -0.000022853 0.000005401 51 6 0.000123506 -0.000480394 -0.000054104 52 1 0.000041043 0.000075866 0.000072296 53 1 0.000012936 0.000050322 -0.000018859 54 17 -0.000812705 -0.000746785 -0.000012409 55 7 0.000644041 -0.000116950 -0.000301145 56 1 0.000128375 0.000011346 0.000194889 57 1 -0.000149972 -0.000043312 0.000059011 58 1 -0.000254687 0.000205295 -0.000045084 59 1 -0.000118860 -0.000176701 0.000035977 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238015 RMS 0.000466109 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 = 0.18210 NET REACTION COORDINATE UP TO THIS POINT = 41.41432 # 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 2.480644 1.152921 -0.578144 2 6 0 1.531961 -0.097120 -0.579620 3 6 0 1.625148 -1.005878 0.666221 4 6 0 1.473088 -0.188449 1.956212 5 6 0 2.483797 0.967264 1.985697 6 6 0 2.303846 1.869545 0.773680 7 1 0 0.540493 0.369306 -0.533018 8 1 0 0.478443 0.262307 2.009975 9 1 0 1.591722 -0.838158 2.828387 10 1 0 2.311842 1.536276 2.904642 11 1 0 3.511265 0.596941 2.053552 12 1 0 1.294778 2.302864 0.807253 13 6 0 2.015869 2.124287 -1.675974 14 1 0 2.530522 3.079481 -1.541272 15 1 0 2.247995 1.761749 -2.681503 16 1 0 0.938608 2.316363 -1.618367 17 6 0 3.959146 0.837889 -0.836957 18 1 0 4.105090 0.301321 -1.779164 19 1 0 4.508370 1.779576 -0.916103 20 1 0 4.431907 0.257200 -0.044108 21 6 0 2.888371 -1.865713 0.771516 22 1 0 2.749486 -2.659518 1.511290 23 1 0 3.199781 -2.327169 -0.167056 24 1 0 3.724967 -1.264247 1.120775 25 6 0 1.564102 -0.909436 -1.863860 26 1 0 1.406571 -0.283024 -2.743375 27 1 0 2.514990 -1.428943 -2.006025 28 6 0 0.388579 -1.960372 -1.867804 29 1 0 -0.548159 -1.400261 -1.893314 30 1 0 0.466061 -2.599346 -2.748404 31 6 0 0.268520 -2.050202 0.628567 32 1 0 0.421870 -2.727305 1.472875 33 6 0 0.548758 -2.705929 -0.619884 34 6 0 1.161604 -4.042330 -0.669295 35 1 0 1.899045 -4.142210 -1.478465 36 1 0 1.562112 -4.381329 0.285882 37 1 0 0.333717 -4.724238 -0.941415 38 6 0 -1.051771 -1.275572 0.776082 39 1 0 -1.109091 -0.935541 1.811661 40 1 0 -1.045283 -0.372665 0.160481 41 6 0 -2.348600 -2.040686 0.456122 42 1 0 -2.335570 -2.402673 -0.578141 43 1 0 -2.448111 -2.918098 1.103786 44 6 0 -3.513269 -1.087344 0.656221 45 6 0 -3.855441 -0.274245 -0.355411 46 1 0 -3.331026 -0.385898 -1.304179 47 6 0 -4.126930 -1.079308 2.024888 48 1 0 -4.663024 -2.017115 2.204674 49 1 0 -3.357203 -1.004851 2.801500 50 1 0 -4.828193 -0.260086 2.178534 51 6 0 -4.833880 0.844266 -0.328650 52 1 0 -5.486974 0.837182 -1.200871 53 1 0 -5.443558 0.872051 0.571214 54 17 0 -3.948658 2.429793 -0.401219 55 7 0 3.699227 5.143703 -0.254790 56 1 0 4.253803 5.373097 0.562798 57 1 0 4.225388 5.464758 -1.059764 58 1 0 2.861730 5.714463 -0.208501 59 1 0 2.995181 2.717581 0.802845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2641658 0.1627685 0.1214051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.2225223650 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000085 0.000007 -0.000032 Rot= 1.000000 -0.000006 -0.000008 0.000035 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98216737 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 0.16114779D+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 0.000135872 0.000266620 -0.000043925 2 6 -0.000155725 0.000545934 -0.000016427 3 6 -0.000256374 -0.000101782 0.000131834 4 6 -0.000425646 0.002406926 -0.000596059 5 6 -0.000342376 -0.000267120 0.000044647 6 6 0.000373216 -0.000082726 0.000103027 7 1 0.000264302 -0.000183488 0.000050047 8 1 0.000914784 -0.000550816 0.000022862 9 1 -0.000034932 -0.000548939 0.000623635 10 1 -0.000004770 0.000091234 0.000045327 11 1 0.000085554 -0.000068954 -0.000023955 12 1 0.000007870 0.000023437 -0.000033688 13 6 -0.000070208 0.000008825 0.000091704 14 1 0.000087937 0.000115201 0.000040295 15 1 0.000041825 -0.000018432 -0.000019768 16 1 0.000319657 -0.000122652 0.000046293 17 6 0.000122546 -0.000403388 -0.000100752 18 1 -0.000031500 -0.000032421 0.000011976 19 1 0.000010769 0.000093099 0.000034622 20 1 0.000049324 -0.000072839 0.000016959 21 6 -0.000767127 -0.000474093 0.000188775 22 1 0.000044236 -0.000014537 -0.000008236 23 1 0.000007686 0.000092810 0.000065522 24 1 0.000287420 0.000280253 0.000079350 25 6 0.000007548 0.000111891 0.000296916 26 1 -0.000002192 -0.000009864 -0.000006098 27 1 0.000103160 -0.000042147 -0.000021616 28 6 -0.000181651 0.000747041 -0.000201510 29 1 -0.000057338 0.000062267 0.000087827 30 1 0.000075239 -0.000241286 -0.000204608 31 6 0.000273369 0.000637118 -0.000073684 32 1 0.000068689 -0.000086026 0.000146828 33 6 -0.000235865 -0.000228282 -0.000368238 34 6 -0.000403260 -0.001849610 -0.002739473 35 1 -0.002574751 0.000530118 0.002837965 36 1 -0.000211675 0.000066970 -0.000687681 37 1 0.001256181 0.000991238 0.000720994 38 6 -0.000291729 0.001444760 -0.000941474 39 1 0.000040124 0.000014786 -0.000014224 40 1 0.000172133 -0.000988173 0.000776341 41 6 0.000623329 0.000210172 -0.000222151 42 1 -0.000100134 -0.000048415 -0.000065175 43 1 -0.000013307 -0.000250267 0.000180291 44 6 0.000331401 -0.000261437 -0.000141461 45 6 0.000397600 -0.000247905 -0.000072603 46 1 -0.000106785 0.000013411 0.000073072 47 6 0.000695348 -0.000206419 0.000131885 48 1 -0.000128375 -0.000319678 0.000082627 49 1 -0.000266838 -0.000052425 -0.000267922 50 1 0.000025550 0.000007399 -0.000022462 51 6 0.000223043 -0.000407796 0.000085866 52 1 -0.000093695 -0.000007211 -0.000091325 53 1 -0.000038506 0.000006389 0.000029555 54 17 -0.000713361 -0.000645323 -0.000006683 55 7 -0.000076776 0.000116312 0.000104427 56 1 0.000016486 0.000039183 0.000056199 57 1 0.000253709 0.000057914 -0.000342106 58 1 0.000183310 -0.000153193 0.000087957 59 1 0.000085680 0.000006338 0.000037678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837965 RMS 0.000530490 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 = 0.18183 NET REACTION COORDINATE UP TO THIS POINT = 41.59615 # 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 2.482401 1.154127 -0.577919 2 6 0 1.532609 -0.095081 -0.579112 3 6 0 1.622933 -1.004677 0.667897 4 6 0 1.472607 -0.182218 1.956720 5 6 0 2.485020 0.968364 1.986342 6 6 0 2.307446 1.870587 0.774036 7 1 0 0.542062 0.371455 -0.533057 8 1 0 0.480307 0.266975 2.009532 9 1 0 1.586616 -0.833895 2.830947 10 1 0 2.316364 1.540271 2.904681 11 1 0 3.512015 0.594071 2.052875 12 1 0 1.299316 2.307150 0.807244 13 6 0 2.018423 2.125160 -1.675199 14 1 0 2.535752 3.079500 -1.541073 15 1 0 2.249590 1.761988 -2.680940 16 1 0 0.942640 2.318787 -1.615596 17 6 0 3.960337 0.835022 -0.837408 18 1 0 4.102994 0.299718 -1.780900 19 1 0 4.512562 1.775408 -0.914106 20 1 0 4.431936 0.249879 -0.046505 21 6 0 2.884904 -1.866146 0.774617 22 1 0 2.745136 -2.657697 1.516807 23 1 0 3.193597 -2.330826 -0.162997 24 1 0 3.724023 -1.264984 1.120716 25 6 0 1.565025 -0.908577 -1.862462 26 1 0 1.409338 -0.282906 -2.742980 27 1 0 2.515648 -1.429226 -2.003077 28 6 0 0.387453 -1.957640 -1.868697 29 1 0 -0.547558 -1.394701 -1.892014 30 1 0 0.463793 -2.594994 -2.750787 31 6 0 0.270555 -2.044849 0.627697 32 1 0 0.422719 -2.722495 1.472484 33 6 0 0.544380 -2.705449 -0.622100 34 6 0 1.147602 -4.045913 -0.671030 35 1 0 1.877703 -4.144392 -1.470690 36 1 0 1.547436 -4.385722 0.283331 37 1 0 0.319605 -4.721228 -0.937827 38 6 0 -1.050821 -1.270888 0.773852 39 1 0 -1.108610 -0.929319 1.808917 40 1 0 -1.043685 -0.370281 0.158818 41 6 0 -2.344651 -2.041064 0.455394 42 1 0 -2.332468 -2.405420 -0.578333 43 1 0 -2.437378 -2.919460 1.106787 44 6 0 -3.510917 -1.090256 0.655504 45 6 0 -3.852954 -0.276548 -0.355515 46 1 0 -3.329213 -0.387243 -1.304267 47 6 0 -4.123613 -1.084263 2.024431 48 1 0 -4.654798 -2.025920 2.204779 49 1 0 -3.353654 -1.007650 2.799428 50 1 0 -4.828031 -0.268173 2.178750 51 6 0 -4.832886 0.840425 -0.328434 52 1 0 -5.486486 0.831643 -1.200630 53 1 0 -5.442519 0.866777 0.571603 54 17 0 -3.950669 2.427664 -0.401272 55 7 0 3.701628 5.144342 -0.255501 56 1 0 4.259798 5.369495 0.560994 57 1 0 4.225596 5.469148 -1.061468 58 1 0 2.864778 5.714508 -0.201943 59 1 0 3.001535 2.716893 0.803082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2642828 0.1627639 0.1214337 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.5060355022 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000058 -0.000047 0.000123 Rot= 1.000000 0.000001 -0.000003 0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98227915 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16516382D+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 0.000447725 -0.000470736 0.000222959 2 6 0.000219739 -0.000036058 0.000299960 3 6 -0.000170692 0.000838999 0.000009883 4 6 0.000386605 -0.000845463 0.000367073 5 6 0.000682665 0.000374217 0.000129982 6 6 0.000427016 0.000417693 -0.000023566 7 1 -0.000180053 0.000072603 0.000011538 8 1 -0.000730703 0.000456699 -0.000033292 9 1 0.000060570 0.000344624 -0.000413681 10 1 0.000042157 -0.000221908 -0.000138989 11 1 -0.000371950 0.000230037 0.000041234 12 1 0.000238288 -0.000086549 0.000012186 13 6 0.000860716 0.000328040 -0.000103273 14 1 -0.000120947 -0.000056668 -0.000031744 15 1 -0.000080127 0.000023125 0.000084104 16 1 -0.000324145 0.000052293 -0.000041106 17 6 0.000086551 -0.000360679 0.000041697 18 1 0.000089938 0.000096727 0.000005257 19 1 -0.000014375 -0.000076342 -0.000042404 20 1 -0.000148707 0.000169503 -0.000147321 21 6 -0.000420065 -0.000079276 0.000480168 22 1 0.000072227 0.000020562 -0.000053119 23 1 0.000107629 -0.000042696 -0.000111056 24 1 -0.000112998 -0.000083922 -0.000055139 25 6 0.000185032 0.000255034 0.000184458 26 1 0.000006748 -0.000039503 0.000035157 27 1 -0.000008405 -0.000068759 -0.000021375 28 6 -0.000128848 0.000353050 -0.000180911 29 1 -0.000118969 0.000090328 -0.000063014 30 1 -0.000016107 -0.000145158 -0.000122291 31 6 0.000381354 0.000170118 -0.000118907 32 1 -0.000189658 -0.000025837 -0.000147029 33 6 -0.000351787 0.000637982 0.000696786 34 6 -0.002923347 0.001080684 0.003270342 35 1 0.002551089 -0.000656717 -0.003124918 36 1 -0.000049555 0.000093969 -0.000078699 37 1 -0.001100160 -0.000922272 -0.000326233 38 6 0.000042056 0.000104000 -0.000221696 39 1 -0.000000380 -0.000082808 0.000012292 40 1 -0.000031387 0.000118036 -0.000152558 41 6 0.000692828 -0.000745712 0.000632942 42 1 0.000017874 0.000023797 0.000080869 43 1 -0.000243678 0.000987934 -0.000771757 44 6 0.000292718 -0.000451475 0.000034463 45 6 0.000113694 -0.000211817 0.000057890 46 1 0.000104971 -0.000034101 -0.000143590 47 6 0.000161083 -0.000961285 -0.000150056 48 1 0.000034806 0.000306405 -0.000042312 49 1 0.000091010 0.000088998 0.000139103 50 1 -0.000090746 0.000053584 0.000033482 51 6 -0.000006876 -0.000383069 0.000008688 52 1 0.000024326 0.000060310 0.000051510 53 1 -0.000001755 0.000050393 -0.000004082 54 17 -0.000743075 -0.000719334 -0.000008009 55 7 0.000813312 0.000057172 -0.000234501 56 1 -0.000011853 -0.000022561 -0.000031585 57 1 -0.000269387 -0.000101723 0.000232549 58 1 -0.000147942 0.000132177 -0.000063219 59 1 -0.000126054 -0.000156664 0.000024864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270342 RMS 0.000553507 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 = 0.17784 NET REACTION COORDINATE UP TO THIS POINT = 41.77398 # 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 2.484521 1.153435 -0.577570 2 6 0 1.532880 -0.093420 -0.578457 3 6 0 1.622142 -1.001644 0.668456 4 6 0 1.472039 -0.179596 1.956397 5 6 0 2.487170 0.969926 1.986584 6 6 0 2.311410 1.871805 0.773952 7 1 0 0.542478 0.374617 -0.533222 8 1 0 0.479777 0.276353 2.006537 9 1 0 1.582753 -0.828689 2.831495 10 1 0 2.319651 1.540836 2.905007 11 1 0 3.512551 0.595130 2.054061 12 1 0 1.305128 2.310987 0.807815 13 6 0 2.022001 2.126849 -1.674868 14 1 0 2.541659 3.079868 -1.540758 15 1 0 2.250586 1.763092 -2.680631 16 1 0 0.946142 2.323501 -1.614641 17 6 0 3.961030 0.832768 -0.838139 18 1 0 4.102901 0.300148 -1.783382 19 1 0 4.516118 1.771559 -0.912433 20 1 0 4.431146 0.244224 -0.049252 21 6 0 2.881916 -1.866736 0.776659 22 1 0 2.740119 -2.655463 1.521389 23 1 0 3.188384 -2.336092 -0.159672 24 1 0 3.722892 -1.267563 1.120391 25 6 0 1.565900 -0.907324 -1.861451 26 1 0 1.412794 -0.281875 -2.742405 27 1 0 2.515619 -1.430141 -2.000363 28 6 0 0.386575 -1.954409 -1.869632 29 1 0 -0.547576 -1.389077 -1.893215 30 1 0 0.461731 -2.593366 -2.751615 31 6 0 0.272073 -2.042039 0.627813 32 1 0 0.420957 -2.721126 1.471278 33 6 0 0.543051 -2.701743 -0.621372 34 6 0 1.134425 -4.046941 -0.669672 35 1 0 1.857075 -4.166862 -1.489519 36 1 0 1.538802 -4.386527 0.280948 37 1 0 0.288766 -4.716357 -0.922286 38 6 0 -1.050261 -1.269345 0.772515 39 1 0 -1.107584 -0.925679 1.806772 40 1 0 -1.042915 -0.370345 0.155772 41 6 0 -2.340879 -2.041152 0.454778 42 1 0 -2.327546 -2.405584 -0.578917 43 1 0 -2.437303 -2.916206 1.102781 44 6 0 -3.508777 -1.092593 0.654703 45 6 0 -3.851717 -0.278599 -0.355935 46 1 0 -3.326585 -0.388276 -1.304480 47 6 0 -4.121501 -1.089691 2.023681 48 1 0 -4.646955 -2.034408 2.204175 49 1 0 -3.351149 -1.008581 2.798272 50 1 0 -4.831033 -0.277831 2.178835 51 6 0 -4.832992 0.837020 -0.328355 52 1 0 -5.487060 0.827221 -1.200044 53 1 0 -5.441878 0.861895 0.572217 54 17 0 -3.952917 2.425571 -0.401374 55 7 0 3.704239 5.145224 -0.255891 56 1 0 4.268977 5.363898 0.557894 57 1 0 4.222167 5.473425 -1.063290 58 1 0 2.869348 5.717955 -0.193679 59 1 0 3.007879 2.715961 0.802155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2644247 0.1627230 0.1214387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.6723836991 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000088 -0.000062 -0.000040 Rot= 1.000000 -0.000012 -0.000009 0.000039 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98236402 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16963628D+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 0.000012589 0.000602882 -0.000062832 2 6 0.000124688 0.000234156 0.000024406 3 6 -0.000239997 -0.000166124 0.000428305 4 6 -0.000723739 0.001289946 0.000026203 5 6 -0.000017447 0.000055643 -0.000041210 6 6 0.000766682 0.000096845 0.000042017 7 1 0.000089728 -0.000053923 -0.000002362 8 1 0.000651713 -0.000509792 -0.000044286 9 1 0.000037473 -0.000178988 0.000052471 10 1 -0.000149691 0.000107142 0.000119098 11 1 0.000408948 -0.000210882 -0.000024389 12 1 -0.000113662 0.000037232 -0.000079969 13 6 0.000378759 0.000091517 0.000286271 14 1 -0.000081842 -0.000063126 -0.000031254 15 1 0.000039970 -0.000021564 -0.000110106 16 1 0.000069527 -0.000046521 0.000016207 17 6 0.000431496 -0.000576201 -0.000137151 18 1 0.000043164 0.000068403 0.000069101 19 1 -0.000084695 0.000032523 -0.000002334 20 1 -0.000016727 0.000054974 -0.000023301 21 6 -0.000396827 -0.000016361 0.000299138 22 1 0.000022043 -0.000008136 -0.000031355 23 1 0.000039865 0.000070679 -0.000034405 24 1 0.000154023 0.000055899 0.000000210 25 6 0.000101296 -0.000011311 -0.000024627 26 1 0.000030725 0.000053118 -0.000027302 27 1 0.000006028 0.000016131 0.000000671 28 6 -0.000039869 0.000171539 0.000279445 29 1 0.000133912 -0.000160192 -0.000039366 30 1 -0.000018953 0.000215666 0.000327201 31 6 -0.000122155 0.000989757 0.000199553 32 1 0.000093275 -0.000137746 0.000212305 33 6 -0.000505248 -0.000323743 -0.001295446 34 6 -0.001347260 -0.001785034 -0.004371705 35 1 -0.002570640 0.000583875 0.003064207 36 1 0.000665727 -0.000287869 0.000765567 37 1 0.001670535 0.001328310 0.000574412 38 6 0.000739886 0.000229569 0.000185063 39 1 -0.000064539 -0.000049297 0.000111673 40 1 -0.000125355 0.000321627 -0.000254044 41 6 -0.000133715 0.000955982 -0.001160163 42 1 -0.000069232 0.000080260 -0.000004554 43 1 0.000042881 -0.001271825 0.000988435 44 6 0.000061700 -0.000102710 -0.000235153 45 6 0.000352124 -0.000337256 0.000028486 46 1 -0.000064198 0.000048607 0.000048474 47 6 0.000234406 -0.000769150 -0.000045774 48 1 0.000001560 0.000248454 -0.000015765 49 1 -0.000084201 0.000077550 0.000054036 50 1 0.000063580 -0.000047138 -0.000051438 51 6 0.000032973 -0.000403819 0.000047019 52 1 -0.000027794 0.000108008 -0.000008633 53 1 -0.000023862 0.000103565 -0.000005087 54 17 -0.000788417 -0.000790358 -0.000003385 55 7 0.000157756 0.000065034 0.000265470 56 1 -0.000058730 0.000021415 -0.000082741 57 1 0.000258858 0.000065302 -0.000359474 58 1 0.000038052 -0.000082580 0.000077266 59 1 -0.000087149 -0.000069964 0.000016901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371705 RMS 0.000601753 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 = 0.17839 NET REACTION COORDINATE UP TO THIS POINT = 41.95237 # 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 2.487192 1.155021 -0.577684 2 6 0 1.534196 -0.091686 -0.577617 3 6 0 1.620758 -1.000010 0.670519 4 6 0 1.471277 -0.175195 1.957322 5 6 0 2.489120 0.971245 1.987486 6 6 0 2.316408 1.873253 0.773976 7 1 0 0.544146 0.377341 -0.533599 8 1 0 0.480576 0.279970 2.005398 9 1 0 1.579792 -0.824787 2.832421 10 1 0 2.321090 1.543568 2.905142 11 1 0 3.514268 0.593184 2.055851 12 1 0 1.310858 2.314857 0.806884 13 6 0 2.025487 2.128111 -1.674496 14 1 0 2.545860 3.080302 -1.541431 15 1 0 2.253091 1.764073 -2.680660 16 1 0 0.950059 2.326295 -1.613530 17 6 0 3.963560 0.830656 -0.838667 18 1 0 4.105316 0.299216 -1.784347 19 1 0 4.520215 1.768382 -0.912120 20 1 0 4.431909 0.241410 -0.049863 21 6 0 2.879730 -1.866055 0.779436 22 1 0 2.737835 -2.652701 1.526842 23 1 0 3.182637 -2.339175 -0.156508 24 1 0 3.723768 -1.267127 1.118871 25 6 0 1.567225 -0.906577 -1.860145 26 1 0 1.416096 -0.281535 -2.741809 27 1 0 2.516166 -1.430874 -1.997617 28 6 0 0.386084 -1.952402 -1.869510 29 1 0 -0.546541 -1.385158 -1.894656 30 1 0 0.460875 -2.589333 -2.752032 31 6 0 0.273450 -2.036896 0.627459 32 1 0 0.420784 -2.717040 1.470985 33 6 0 0.537899 -2.701724 -0.624076 34 6 0 1.119537 -4.051044 -0.672912 35 1 0 1.834643 -4.172222 -1.488176 36 1 0 1.530500 -4.389479 0.279899 37 1 0 0.272966 -4.714103 -0.918249 38 6 0 -1.048595 -1.265053 0.771648 39 1 0 -1.108316 -0.921182 1.805890 40 1 0 -1.044536 -0.365994 0.152834 41 6 0 -2.338297 -2.041472 0.453600 42 1 0 -2.323844 -2.405209 -0.580094 43 1 0 -2.428501 -2.919617 1.104402 44 6 0 -3.507641 -1.095737 0.654358 45 6 0 -3.850067 -0.280940 -0.355522 46 1 0 -3.323683 -0.388627 -1.303802 47 6 0 -4.120054 -1.094210 2.023237 48 1 0 -4.643740 -2.038294 2.204479 49 1 0 -3.350609 -1.008454 2.799265 50 1 0 -4.832243 -0.284280 2.176418 51 6 0 -4.833078 0.833414 -0.328010 52 1 0 -5.487108 0.823355 -1.199674 53 1 0 -5.442203 0.858528 0.572355 54 17 0 -3.955255 2.422771 -0.401482 55 7 0 3.706757 5.146355 -0.256595 56 1 0 4.276833 5.361268 0.553925 57 1 0 4.220790 5.477087 -1.066042 58 1 0 2.873099 5.719672 -0.186319 59 1 0 3.014170 2.715790 0.802427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2645201 0.1626387 0.1214234 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.6189157447 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000056 0.000067 0.000051 Rot= 1.000000 0.000004 -0.000001 0.000029 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98249152 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17222129D+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 0.000456298 -0.000295478 0.000073696 2 6 0.000079358 0.000237400 0.000111632 3 6 -0.000224163 0.000335027 0.000037226 4 6 0.000316115 0.000143518 -0.000279097 5 6 0.000300081 0.000146875 -0.000095830 6 6 0.000301095 -0.000060477 0.000139144 7 1 0.000116078 -0.000063286 0.000011101 8 1 -0.000333115 0.000194044 0.000067163 9 1 0.000060776 -0.000069642 0.000138897 10 1 0.000061366 0.000056916 0.000042899 11 1 -0.000191278 0.000087598 0.000021960 12 1 0.000029032 -0.000020089 0.000025480 13 6 0.000274434 -0.000004375 -0.000106129 14 1 0.000107019 0.000233602 0.000044646 15 1 -0.000022238 -0.000010401 0.000038662 16 1 -0.000011031 -0.000059626 -0.000006469 17 6 0.000036181 -0.000093813 -0.000156938 18 1 -0.000037378 -0.000073556 -0.000005432 19 1 0.000011853 0.000156019 0.000003605 20 1 0.000098060 -0.000126343 0.000124375 21 6 -0.000015158 -0.000020144 0.000357263 22 1 0.000088854 0.000137782 -0.000147171 23 1 0.000050662 0.000084200 0.000087482 24 1 -0.000359878 -0.000314686 -0.000138838 25 6 0.000185899 0.000150063 0.000274278 26 1 -0.000045840 -0.000020088 -0.000004651 27 1 0.000068176 -0.000048660 -0.000017281 28 6 -0.000209433 0.000477427 -0.000484681 29 1 -0.000030185 0.000052048 0.000081016 30 1 0.000019017 -0.000096481 -0.000141373 31 6 0.000477194 0.000002377 -0.000546960 32 1 -0.000079279 -0.000068683 -0.000046743 33 6 -0.000321829 0.000595717 0.000864838 34 6 -0.001104922 0.000076182 0.002484851 35 1 0.000803068 -0.000220212 -0.001057907 36 1 -0.000616421 0.000390126 -0.001439401 37 1 -0.000424479 -0.000466160 0.000021687 38 6 -0.000453801 0.000419157 -0.000436844 39 1 0.000045144 -0.000042827 -0.000051503 40 1 0.000044923 -0.000292443 0.000259244 41 6 0.000655193 -0.000303462 0.000613016 42 1 -0.000075800 -0.000055345 -0.000081508 43 1 -0.000107309 0.000572822 -0.000468362 44 6 0.000231079 -0.000373387 -0.000002843 45 6 0.000048319 -0.000121846 -0.000196080 46 1 -0.000148013 0.000025113 0.000143956 47 6 0.000452819 0.000186778 0.000190574 48 1 -0.000204044 -0.000525874 0.000117593 49 1 -0.000346997 -0.000084919 -0.000370065 50 1 0.000074213 0.000015493 0.000000437 51 6 0.000085341 -0.000358934 0.000012827 52 1 -0.000041732 -0.000003245 -0.000040342 53 1 -0.000011523 -0.000012997 0.000031496 54 17 -0.000672202 -0.000647802 -0.000000228 55 7 0.000374612 0.000036155 -0.000263128 56 1 0.000156043 0.000057517 0.000272239 57 1 -0.000074945 -0.000030128 -0.000079292 58 1 -0.000054031 0.000010843 -0.000031437 59 1 0.000108719 0.000104607 0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484851 RMS 0.000347124 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 = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 42.12766 # 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 2.490529 1.154813 -0.577350 2 6 0 1.535474 -0.089668 -0.577263 3 6 0 1.619225 -0.997993 0.671439 4 6 0 1.471122 -0.171519 1.957221 5 6 0 2.491990 0.972495 1.987769 6 6 0 2.321603 1.874185 0.774252 7 1 0 0.546036 0.380519 -0.534340 8 1 0 0.481207 0.288108 2.004339 9 1 0 1.576103 -0.820438 2.833706 10 1 0 2.326547 1.546356 2.905374 11 1 0 3.515945 0.591888 2.056297 12 1 0 1.317601 2.319585 0.807283 13 6 0 2.029942 2.129335 -1.674133 14 1 0 2.552235 3.081174 -1.540267 15 1 0 2.257427 1.765237 -2.680211 16 1 0 0.954842 2.328439 -1.613079 17 6 0 3.965812 0.828408 -0.839401 18 1 0 4.105997 0.297389 -1.785616 19 1 0 4.525109 1.764871 -0.911050 20 1 0 4.432658 0.235236 -0.051652 21 6 0 2.876977 -1.866007 0.781264 22 1 0 2.732973 -2.651402 1.528168 23 1 0 3.179464 -2.340321 -0.153378 24 1 0 3.721109 -1.271537 1.120881 25 6 0 1.569107 -0.905201 -1.859197 26 1 0 1.420031 -0.280379 -2.741438 27 1 0 2.517446 -1.431362 -1.995207 28 6 0 0.385496 -1.948264 -1.870793 29 1 0 -0.545230 -1.377853 -1.894002 30 1 0 0.458464 -2.585113 -2.753790 31 6 0 0.274718 -2.032724 0.626220 32 1 0 0.419715 -2.714494 1.468779 33 6 0 0.535791 -2.697487 -0.623953 34 6 0 1.105706 -4.051586 -0.671239 35 1 0 1.813969 -4.186689 -1.494906 36 1 0 1.514617 -4.392479 0.275021 37 1 0 0.247910 -4.708185 -0.906862 38 6 0 -1.049223 -1.262645 0.770219 39 1 0 -1.108446 -0.918573 1.804233 40 1 0 -1.045776 -0.363824 0.152304 41 6 0 -2.335275 -2.041696 0.453412 42 1 0 -2.321167 -2.406014 -0.580435 43 1 0 -2.424565 -2.918849 1.103155 44 6 0 -3.506532 -1.098575 0.653760 45 6 0 -3.850180 -0.283769 -0.355908 46 1 0 -3.325161 -0.390798 -1.304133 47 6 0 -4.119377 -1.099466 2.022539 48 1 0 -4.639093 -2.048750 2.202744 49 1 0 -3.350487 -1.015137 2.796777 50 1 0 -4.832974 -0.291830 2.177536 51 6 0 -4.834020 0.829178 -0.327701 52 1 0 -5.488828 0.818103 -1.198937 53 1 0 -5.442603 0.852908 0.573190 54 17 0 -3.958365 2.419816 -0.401341 55 7 0 3.710941 5.147318 -0.257524 56 1 0 4.286101 5.359058 0.550858 57 1 0 4.220208 5.478713 -1.069345 58 1 0 2.878485 5.721545 -0.181230 59 1 0 3.023051 2.714580 0.802025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647463 0.1625089 0.1213957 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.7277606427 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000014 -0.000072 -0.000003 Rot= 1.000000 -0.000011 -0.000007 0.000042 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) = -1298.98256827 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17614482D+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 0.000165735 0.000232829 -0.000029770 2 6 0.000176890 0.000088859 0.000185729 3 6 0.000052594 0.000584652 -0.000016712 4 6 -0.000270966 0.000524148 0.000174250 5 6 0.000220981 0.000078047 0.000171223 6 6 0.000687332 0.000338372 -0.000086528 7 1 0.000042094 -0.000012931 -0.000000495 8 1 0.000182396 -0.000218951 -0.000036662 9 1 0.000070492 0.000030801 -0.000065849 10 1 -0.000045429 -0.000160350 -0.000127502 11 1 -0.000034969 0.000007220 -0.000020085 12 1 0.000110951 -0.000084068 -0.000014839 13 6 0.000670526 0.000177698 0.000146730 14 1 -0.000169589 -0.000138269 -0.000029749 15 1 -0.000029274 -0.000009174 -0.000025487 16 1 -0.000077331 0.000016338 -0.000010236 17 6 0.000394633 -0.000608873 0.000228432 18 1 -0.000027379 0.000052835 -0.000039369 19 1 -0.000057609 0.000037209 -0.000006667 20 1 -0.000026957 0.000211811 -0.000146394 21 6 -0.001036456 -0.000348911 0.000059886 22 1 -0.000065797 -0.000390916 0.000268014 23 1 0.000082662 -0.000143705 -0.000422359 24 1 0.000777210 0.000718779 0.000293911 25 6 0.000160042 0.000087446 -0.000033606 26 1 0.000042264 0.000010011 0.000016486 27 1 -0.000062921 0.000015314 0.000001528 28 6 0.000121780 0.000226087 0.000330641 29 1 -0.000066502 -0.000003625 -0.000058266 30 1 -0.000021016 -0.000016542 0.000069790 31 6 -0.000107343 0.000689268 0.000691539 32 1 -0.000031087 -0.000034881 0.000071060 33 6 -0.000394636 -0.000438447 -0.001080259 34 6 -0.002345060 -0.000269552 -0.002951397 35 1 -0.000658365 0.000193474 0.000774192 36 1 0.001162327 -0.000447350 0.001983949 37 1 0.000608263 0.000583983 0.000065640 38 6 0.000499201 0.000390954 0.000035058 39 1 0.000036159 -0.000013303 0.000116180 40 1 -0.000008744 0.000045936 -0.000107973 41 6 -0.000066686 0.000018493 -0.000450675 42 1 -0.000028340 0.000022981 0.000043968 43 1 -0.000069096 -0.000179174 0.000169013 44 6 -0.000078973 -0.000105156 -0.000090468 45 6 0.000002684 -0.000346839 0.000302443 46 1 0.000203976 -0.000029714 -0.000259172 47 6 -0.000340495 -0.001695530 -0.000414014 48 1 0.000205262 0.000957706 -0.000173243 49 1 0.000427912 0.000199108 0.000492965 50 1 -0.000218667 0.000113896 0.000044654 51 6 -0.000248489 -0.000258972 0.000069039 52 1 0.000011616 0.000059816 0.000022073 53 1 0.000008610 0.000055276 -0.000024362 54 17 -0.000701709 -0.000708281 -0.000003389 55 7 0.000430758 -0.000016969 0.000241009 56 1 -0.000069426 0.000016964 -0.000157501 57 1 0.000125951 0.000064222 -0.000202915 58 1 -0.000074621 0.000014841 0.000012409 59 1 -0.000247366 -0.000184887 0.000004136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951397 RMS 0.000459392 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 = 0.18398 NET REACTION COORDINATE UP TO THIS POINT = 42.31164 # 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 2.494062 1.155718 -0.577087 2 6 0 1.537343 -0.087714 -0.576347 3 6 0 1.619294 -0.994942 0.672435 4 6 0 1.471907 -0.167226 1.957583 5 6 0 2.494558 0.974246 1.988373 6 6 0 2.326672 1.875472 0.774323 7 1 0 0.548756 0.383365 -0.533689 8 1 0 0.482822 0.292991 2.002872 9 1 0 1.574959 -0.815847 2.834440 10 1 0 2.329384 1.548429 2.905324 11 1 0 3.517675 0.591814 2.057451 12 1 0 1.323764 2.321893 0.806994 13 6 0 2.034572 2.130512 -1.673620 14 1 0 2.555710 3.082191 -1.538962 15 1 0 2.262000 1.767027 -2.679734 16 1 0 0.959454 2.329441 -1.613199 17 6 0 3.968896 0.826386 -0.839605 18 1 0 4.107044 0.297016 -1.787153 19 1 0 4.529249 1.762143 -0.910104 20 1 0 4.435431 0.232320 -0.053567 21 6 0 2.874746 -1.866795 0.783433 22 1 0 2.731333 -2.649251 1.535844 23 1 0 3.172663 -2.346957 -0.151413 24 1 0 3.723571 -1.268646 1.116595 25 6 0 1.570239 -0.904173 -1.857849 26 1 0 1.423334 -0.279879 -2.740804 27 1 0 2.517261 -1.432475 -1.992672 28 6 0 0.384355 -1.945292 -1.870660 29 1 0 -0.545190 -1.372548 -1.894559 30 1 0 0.456231 -2.581255 -2.754324 31 6 0 0.276130 -2.028561 0.627488 32 1 0 0.419042 -2.711639 1.469358 33 6 0 0.530587 -2.696882 -0.625945 34 6 0 1.090820 -4.054176 -0.674132 35 1 0 1.790663 -4.194604 -1.502181 36 1 0 1.512547 -4.391329 0.276540 37 1 0 0.227841 -4.705608 -0.898915 38 6 0 -1.047888 -1.259372 0.770512 39 1 0 -1.108020 -0.914870 1.804440 40 1 0 -1.045129 -0.361818 0.151177 41 6 0 -2.332631 -2.041863 0.452326 42 1 0 -2.317129 -2.405763 -0.581612 43 1 0 -2.421361 -2.919089 1.101631 44 6 0 -3.505899 -1.101498 0.653076 45 6 0 -3.849948 -0.286272 -0.355902 46 1 0 -3.322377 -0.391171 -1.304004 47 6 0 -4.119072 -1.104920 2.021571 48 1 0 -4.642246 -2.049173 2.199959 49 1 0 -3.350518 -1.019468 2.798615 50 1 0 -4.833042 -0.296544 2.176328 51 6 0 -4.835544 0.825544 -0.327455 52 1 0 -5.490546 0.814142 -1.198480 53 1 0 -5.443684 0.848994 0.573667 54 17 0 -3.961152 2.416807 -0.401592 55 7 0 3.714053 5.148523 -0.258266 56 1 0 4.293536 5.360397 0.546229 57 1 0 4.218290 5.481403 -1.072925 58 1 0 2.881284 5.721445 -0.175802 59 1 0 3.028405 2.714374 0.802258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2648801 0.1623688 0.1213528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.5611176236 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000027 0.000086 0.000018 Rot= 1.000000 0.000005 -0.000006 0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98264939 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17882049D+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 0.000385121 -0.000093763 0.000065600 2 6 0.000338488 -0.000021572 -0.000036126 3 6 -0.000221375 -0.000378616 0.000475081 4 6 0.000020976 0.000043006 -0.000039480 5 6 0.000330757 0.000098670 0.000004614 6 6 0.000435459 -0.000116597 -0.000054001 7 1 -0.000194110 0.000132888 -0.000027372 8 1 -0.000148710 0.000044277 0.000042264 9 1 0.000055165 -0.000002660 -0.000025381 10 1 -0.000009031 0.000046907 0.000073475 11 1 0.000036324 -0.000039144 0.000034213 12 1 -0.000245805 0.000111313 -0.000014162 13 6 0.000339841 -0.000004607 0.000103339 14 1 0.000095317 0.000161330 -0.000013449 15 1 0.000059210 -0.000057201 -0.000123909 16 1 -0.000136641 0.000016806 0.000017536 17 6 0.000001135 -0.000136748 -0.000293716 18 1 0.000047618 0.000041788 0.000059838 19 1 0.000032671 0.000119593 -0.000077527 20 1 0.000122523 -0.000153008 0.000248542 21 6 0.000839078 0.000494188 0.000405219 22 1 0.000104672 0.000472465 -0.000412649 23 1 -0.000069443 0.000233087 0.000420779 24 1 -0.000976183 -0.000979392 -0.000345982 25 6 0.000095561 0.000131234 0.000095907 26 1 -0.000009699 0.000017753 0.000011938 27 1 0.000080709 -0.000049379 -0.000007595 28 6 -0.000223610 0.000382985 -0.000189838 29 1 0.000056180 0.000005277 0.000000481 30 1 -0.000016536 0.000008327 -0.000024651 31 6 0.000233197 0.000033612 -0.000968837 32 1 0.000053911 -0.000049691 0.000026709 33 6 -0.000314310 0.000805880 0.000812185 34 6 0.000037217 -0.000825890 0.002138336 35 1 -0.000074172 -0.000053984 0.000059484 36 1 -0.001113550 0.000598852 -0.002451581 37 1 0.000175540 -0.000087248 0.000243007 38 6 -0.000062749 -0.000096872 0.000033338 39 1 -0.000054602 0.000001395 0.000015189 40 1 -0.000046329 0.000234118 -0.000121808 41 6 0.000082702 0.000480065 -0.000164479 42 1 -0.000007165 0.000054003 0.000008902 43 1 0.000072488 -0.000321681 0.000266976 44 6 0.000130130 -0.000276162 -0.000049860 45 6 0.000095505 -0.000146961 -0.000225794 46 1 -0.000184439 0.000045632 0.000229456 47 6 0.000343192 0.000792830 0.000205016 48 1 -0.000262188 -0.000914763 0.000156937 49 1 -0.000378812 -0.000142400 -0.000428997 50 1 0.000191122 -0.000025547 -0.000026355 51 6 -0.000018270 -0.000309007 -0.000010053 52 1 -0.000010796 0.000007217 0.000001839 53 1 -0.000010509 0.000006112 0.000006551 54 17 -0.000699729 -0.000675502 0.000002400 55 7 0.000286182 -0.000035976 -0.000256970 56 1 0.000256053 0.000072665 0.000291074 57 1 -0.000064364 0.000020186 -0.000054558 58 1 -0.000067982 0.000025434 -0.000088278 59 1 0.000187065 0.000254478 -0.000022818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451581 RMS 0.000379241 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 = 0.17929 NET REACTION COORDINATE UP TO THIS POINT = 42.49093 # 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 2.497699 1.155746 -0.577071 2 6 0 1.539202 -0.086345 -0.575517 3 6 0 1.617910 -0.994174 0.674607 4 6 0 1.471372 -0.164899 1.958413 5 6 0 2.497106 0.974775 1.988920 6 6 0 2.332633 1.876862 0.773963 7 1 0 0.550490 0.387910 -0.535122 8 1 0 0.483186 0.298369 2.002858 9 1 0 1.572634 -0.811805 2.835927 10 1 0 2.332499 1.549619 2.905632 11 1 0 3.519341 0.589713 2.059795 12 1 0 1.330895 2.328060 0.806179 13 6 0 2.039378 2.131473 -1.673606 14 1 0 2.562895 3.082470 -1.539699 15 1 0 2.267318 1.767461 -2.680144 16 1 0 0.964084 2.332888 -1.613064 17 6 0 3.971799 0.824164 -0.840141 18 1 0 4.110914 0.294754 -1.787302 19 1 0 4.534749 1.758653 -0.911158 20 1 0 4.436439 0.228813 -0.053030 21 6 0 2.873084 -1.865580 0.785003 22 1 0 2.726717 -2.647186 1.535359 23 1 0 3.168876 -2.346080 -0.148902 24 1 0 3.721654 -1.275232 1.118790 25 6 0 1.572446 -0.902937 -1.856937 26 1 0 1.428359 -0.278219 -2.739822 27 1 0 2.518596 -1.433490 -1.990272 28 6 0 0.384077 -1.941065 -1.871301 29 1 0 -0.543324 -1.365059 -1.894806 30 1 0 0.453744 -2.576436 -2.755463 31 6 0 0.276713 -2.024407 0.625213 32 1 0 0.418128 -2.708440 1.466982 33 6 0 0.528484 -2.692852 -0.626215 34 6 0 1.077802 -4.055249 -0.673635 35 1 0 1.770731 -4.206494 -1.505228 36 1 0 1.494275 -4.395659 0.268845 37 1 0 0.206305 -4.699234 -0.890852 38 6 0 -1.047775 -1.256195 0.769054 39 1 0 -1.108003 -0.910962 1.802923 40 1 0 -1.047505 -0.357945 0.148899 41 6 0 -2.330637 -2.041490 0.452298 42 1 0 -2.314262 -2.405040 -0.581716 43 1 0 -2.413485 -2.920679 1.103179 44 6 0 -3.505688 -1.104197 0.653045 45 6 0 -3.849875 -0.288914 -0.355782 46 1 0 -3.321418 -0.392205 -1.303115 47 6 0 -4.120198 -1.109464 2.020972 48 1 0 -4.643855 -2.057183 2.195679 49 1 0 -3.352588 -1.030474 2.797217 50 1 0 -4.831806 -0.300582 2.178153 51 6 0 -4.837007 0.821328 -0.327068 52 1 0 -5.492603 0.808801 -1.197758 53 1 0 -5.445059 0.843575 0.574257 54 17 0 -3.964397 2.413586 -0.401349 55 7 0 3.717685 5.149889 -0.259601 56 1 0 4.303837 5.361941 0.540299 57 1 0 4.215148 5.483131 -1.078061 58 1 0 2.885388 5.722807 -0.171370 59 1 0 3.038421 2.713748 0.801424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2650964 0.1622037 0.1213056 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.5468836898 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000012 -0.000008 -0.000051 Rot= 1.000000 -0.000007 -0.000006 0.000039 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98271337 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18113131D+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 0.000346001 0.000090319 -0.000015595 2 6 -0.000354490 0.000518302 0.000094792 3 6 0.000080331 0.000927752 -0.000502744 4 6 -0.000044291 0.000767333 -0.000277002 5 6 0.000211219 0.000154510 -0.000134817 6 6 0.000461195 0.000161027 0.000272901 7 1 0.000509652 -0.000375038 0.000056408 8 1 0.000064126 -0.000125102 -0.000005259 9 1 0.000072279 -0.000289065 0.000304195 10 1 -0.000022442 0.000051064 0.000024760 11 1 -0.000089396 0.000016194 -0.000081369 12 1 0.000251445 -0.000190092 0.000014323 13 6 0.000380193 0.000082573 -0.000249935 14 1 -0.000086408 -0.000077856 0.000055406 15 1 -0.000178791 0.000058028 0.000233912 16 1 0.000283263 -0.000098735 -0.000053078 17 6 0.000440958 -0.000260445 0.000177305 18 1 -0.000134625 -0.000100194 -0.000051285 19 1 -0.000125474 0.000013956 0.000079021 20 1 0.000049047 0.000116032 -0.000081631 21 6 -0.001361804 -0.000844992 -0.000146791 22 1 0.000006523 -0.000490706 0.000306111 23 1 0.000139178 -0.000159557 -0.000345968 24 1 0.001002348 0.001003233 0.000403325 25 6 0.000206285 0.000019660 0.000251262 26 1 -0.000028938 0.000066377 -0.000100027 27 1 -0.000005893 0.000016261 -0.000009507 28 6 0.000010656 0.000274713 -0.000009561 29 1 -0.000046264 0.000000067 0.000036197 30 1 0.000021105 -0.000065880 0.000004314 31 6 0.000121690 0.000359035 0.001061691 32 1 -0.000077808 -0.000003790 -0.000056982 33 6 -0.000280777 -0.000518022 -0.000918529 34 6 -0.002682416 0.000533482 -0.002450143 35 1 0.000016806 0.000065430 -0.000004216 36 1 0.001343308 -0.000630439 0.002406211 37 1 0.000328961 0.000330593 -0.000041621 38 6 -0.000169839 0.000788985 -0.000232741 39 1 0.000031594 -0.000065790 -0.000077688 40 1 0.000082046 -0.000321978 0.000219666 41 6 0.000346362 -0.000658265 0.000497741 42 1 -0.000080955 -0.000065040 0.000006819 43 1 -0.000181214 0.000713500 -0.000541746 44 6 -0.000024810 -0.000163480 0.000075549 45 6 -0.000050693 -0.000138474 -0.000013201 46 1 -0.000070474 0.000014071 -0.000003484 47 6 -0.000388560 -0.001465758 -0.000409855 48 1 0.000198522 0.000696067 -0.000075862 49 1 0.000382152 0.000129753 0.000366777 50 1 -0.000244342 0.000200392 0.000051927 51 6 -0.000136225 -0.000283609 -0.000011916 52 1 0.000056521 0.000053145 0.000021757 53 1 0.000042151 0.000041639 -0.000028519 54 17 -0.000760657 -0.000690167 -0.000000753 55 7 0.000282605 0.000033685 -0.000117277 56 1 0.000065724 0.000066055 0.000154094 57 1 0.000072947 0.000024950 -0.000192149 58 1 -0.000001738 -0.000037654 0.000041227 59 1 -0.000277866 -0.000268054 0.000023562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682416 RMS 0.000483222 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 = 0.18037 NET REACTION COORDINATE UP TO THIS POINT = 42.67129 # 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 2.501751 1.156501 -0.576423 2 6 0 1.540985 -0.083883 -0.575461 3 6 0 1.617943 -0.990948 0.674252 4 6 0 1.472587 -0.160343 1.957958 5 6 0 2.500685 0.976537 1.989274 6 6 0 2.337421 1.877440 0.774893 7 1 0 0.554055 0.389077 -0.534119 8 1 0 0.485097 0.303845 2.001212 9 1 0 1.571095 -0.808983 2.836342 10 1 0 2.338773 1.553358 2.905690 11 1 0 3.521921 0.588514 2.058501 12 1 0 1.336849 2.329071 0.806939 13 6 0 2.044746 2.132517 -1.673294 14 1 0 2.568979 3.082937 -1.539091 15 1 0 2.270385 1.767778 -2.679341 16 1 0 0.970360 2.334226 -1.611965 17 6 0 3.975442 0.822470 -0.839667 18 1 0 4.111939 0.291723 -1.786553 19 1 0 4.538865 1.756023 -0.911276 20 1 0 4.439987 0.227089 -0.053312 21 6 0 2.870653 -1.867281 0.786995 22 1 0 2.725016 -2.646739 1.541181 23 1 0 3.164991 -2.351716 -0.146312 24 1 0 3.722092 -1.273364 1.117110 25 6 0 1.573907 -0.901806 -1.855860 26 1 0 1.431422 -0.277634 -2.739825 27 1 0 2.519211 -1.434106 -1.987921 28 6 0 0.382909 -1.937709 -1.871456 29 1 0 -0.542598 -1.358544 -1.893983 30 1 0 0.450760 -2.572221 -2.756370 31 6 0 0.278389 -2.020583 0.627118 32 1 0 0.418137 -2.706208 1.467513 33 6 0 0.523967 -2.691497 -0.627421 34 6 0 1.064321 -4.056232 -0.675912 35 1 0 1.749340 -4.214024 -1.513554 36 1 0 1.493514 -4.394951 0.269456 37 1 0 0.187364 -4.695147 -0.882797 38 6 0 -1.048068 -1.253543 0.769532 39 1 0 -1.109072 -0.908092 1.803060 40 1 0 -1.047494 -0.356457 0.149442 41 6 0 -2.328676 -2.041557 0.452088 42 1 0 -2.312027 -2.405288 -0.581972 43 1 0 -2.413688 -2.918638 1.101115 44 6 0 -3.505554 -1.106513 0.652528 45 6 0 -3.851384 -0.291447 -0.356071 46 1 0 -3.324862 -0.394438 -1.303786 47 6 0 -4.120542 -1.115563 2.020148 48 1 0 -4.646310 -2.061549 2.191800 49 1 0 -3.352564 -1.039611 2.797346 50 1 0 -4.831596 -0.305823 2.180054 51 6 0 -4.839065 0.817828 -0.327071 52 1 0 -5.494740 0.805216 -1.197467 53 1 0 -5.446445 0.839754 0.574596 54 17 0 -3.967582 2.410428 -0.401621 55 7 0 3.721949 5.151389 -0.260958 56 1 0 4.312170 5.364063 0.536110 57 1 0 4.213390 5.486151 -1.082658 58 1 0 2.888876 5.721841 -0.166748 59 1 0 3.043457 2.712967 0.802399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2652626 0.1620118 0.1212373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.3246664202 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000043 0.000004 0.000032 Rot= 1.000000 -0.000001 -0.000008 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98279541 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18278813D+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 0.000305781 -0.000040357 -0.000069467 2 6 0.000827696 -0.000392220 0.000125449 3 6 -0.000007381 -0.000331238 0.000598544 4 6 0.000151983 -0.000246907 0.000434165 5 6 0.000285833 -0.000058890 0.000268037 6 6 0.000566851 0.000080908 -0.000347631 7 1 -0.000635281 0.000408200 -0.000066380 8 1 -0.000120249 0.000056047 0.000023451 9 1 0.000025329 0.000312570 -0.000397934 10 1 -0.000019962 -0.000240395 -0.000120261 11 1 -0.000080579 0.000054035 0.000054669 12 1 -0.000256977 0.000096722 0.000000411 13 6 0.000543438 0.000045034 0.000275941 14 1 -0.000031872 -0.000019417 -0.000049898 15 1 0.000071344 -0.000040129 -0.000137872 16 1 -0.000226059 0.000092687 -0.000011945 17 6 -0.000073369 -0.000370636 -0.000120320 18 1 -0.000001905 0.000023634 -0.000029930 19 1 0.000098071 0.000249319 -0.000042130 20 1 0.000142973 -0.000093354 0.000238565 21 6 0.000325009 0.000550730 0.000163812 22 1 -0.000043301 0.000158752 -0.000123209 23 1 -0.000015317 0.000070215 0.000076372 24 1 -0.000376508 -0.000464778 -0.000144604 25 6 0.000104989 0.000145845 -0.000107683 26 1 0.000015561 -0.000070011 0.000055900 27 1 -0.000026180 -0.000009585 -0.000006881 28 6 -0.000087425 0.000382496 0.000101798 29 1 -0.000052749 -0.000002720 -0.000027957 30 1 0.000003960 -0.000030592 -0.000006857 31 6 -0.000231753 0.000234947 -0.000812190 32 1 0.000038223 -0.000008316 0.000080476 33 6 -0.000196756 0.000688023 0.000289905 34 6 0.000118685 -0.000747322 0.001122930 35 1 -0.000235580 0.000106686 0.000247896 36 1 -0.000818446 0.000443145 -0.001601864 37 1 0.000157227 -0.000099704 0.000204365 38 6 0.000343129 -0.000075869 0.000177966 39 1 -0.000014610 0.000004409 0.000083718 40 1 -0.000012686 0.000209089 -0.000183068 41 6 -0.000099861 0.000648429 -0.000545978 42 1 0.000015893 0.000017075 0.000001255 43 1 0.000081789 -0.000633835 0.000503865 44 6 -0.000126770 -0.000096187 -0.000140296 45 6 -0.000148017 -0.000290970 0.000356450 46 1 0.000287248 -0.000029019 -0.000296927 47 6 -0.000190687 -0.000320348 -0.000047678 48 1 0.000040362 0.000082986 -0.000017607 49 1 0.000021714 0.000048553 0.000057501 50 1 0.000069808 -0.000035039 -0.000041537 51 6 -0.000237324 -0.000214216 0.000134834 52 1 -0.000050247 0.000017478 -0.000048456 53 1 -0.000039435 0.000041342 0.000015002 54 17 -0.000689280 -0.000591561 -0.000007141 55 7 0.000531072 -0.000015727 -0.000012104 56 1 0.000021651 0.000013722 -0.000117503 57 1 0.000021319 0.000014883 0.000026401 58 1 -0.000158560 0.000072920 -0.000013788 59 1 0.000088188 0.000198461 -0.000022584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601864 RMS 0.000296886 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 = 0.17763 NET REACTION COORDINATE UP TO THIS POINT = 42.84892 # 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 2.506262 1.156214 -0.576436 2 6 0 1.543785 -0.082873 -0.573975 3 6 0 1.618088 -0.989876 0.676732 4 6 0 1.473979 -0.158494 1.959440 5 6 0 2.503460 0.977002 1.989855 6 6 0 2.343586 1.878660 0.774144 7 1 0 0.555876 0.394440 -0.535526 8 1 0 0.487078 0.308142 2.002522 9 1 0 1.572608 -0.804584 2.837378 10 1 0 2.340655 1.552384 2.906086 11 1 0 3.523766 0.588325 2.061537 12 1 0 1.343712 2.333302 0.805685 13 6 0 2.050398 2.132859 -1.673109 14 1 0 2.576908 3.082247 -1.540482 15 1 0 2.275074 1.767250 -2.679578 16 1 0 0.975890 2.337672 -1.611257 17 6 0 3.979083 0.819758 -0.839929 18 1 0 4.114955 0.288564 -1.786677 19 1 0 4.544902 1.752758 -0.911643 20 1 0 4.442547 0.223577 -0.052615 21 6 0 2.869950 -1.866072 0.787917 22 1 0 2.722507 -2.644287 1.542865 23 1 0 3.160766 -2.352736 -0.145242 24 1 0 3.723731 -1.275892 1.115592 25 6 0 1.576032 -0.900400 -1.854879 26 1 0 1.436418 -0.276273 -2.738965 27 1 0 2.519815 -1.435447 -1.986037 28 6 0 0.382361 -1.932785 -1.871838 29 1 0 -0.541707 -1.350891 -1.894363 30 1 0 0.448521 -2.567064 -2.757203 31 6 0 0.277324 -2.016599 0.624355 32 1 0 0.415534 -2.703154 1.464666 33 6 0 0.520790 -2.687579 -0.628827 34 6 0 1.052237 -4.056506 -0.675614 35 1 0 1.730255 -4.221043 -1.516713 36 1 0 1.479594 -4.394980 0.265601 37 1 0 0.169710 -4.691304 -0.873899 38 6 0 -1.047689 -1.249848 0.768659 39 1 0 -1.108462 -0.904771 1.802420 40 1 0 -1.048465 -0.352654 0.147755 41 6 0 -2.327152 -2.041078 0.451985 42 1 0 -2.309595 -2.405847 -0.581823 43 1 0 -2.406855 -2.919863 1.103292 44 6 0 -3.506708 -1.109647 0.652341 45 6 0 -3.852173 -0.294224 -0.355642 46 1 0 -3.320378 -0.393804 -1.302652 47 6 0 -4.122623 -1.120229 2.019361 48 1 0 -4.650408 -2.064217 2.189365 49 1 0 -3.355074 -1.045067 2.798205 50 1 0 -4.832719 -0.309653 2.178624 51 6 0 -4.842250 0.813570 -0.326652 52 1 0 -5.497886 0.799936 -1.197380 53 1 0 -5.450028 0.835142 0.574828 54 17 0 -3.971860 2.406935 -0.401526 55 7 0 3.726417 5.152882 -0.262304 56 1 0 4.323024 5.367782 0.528838 57 1 0 4.210818 5.488813 -1.087779 58 1 0 2.892829 5.722075 -0.161728 59 1 0 3.051770 2.712779 0.801827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2655120 0.1617730 0.1211562 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2139.1620812245 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000081 0.000090 -0.000026 Rot= 1.000000 0.000005 -0.000006 0.000039 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98285889 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18349500D+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 0.000265428 0.000102833 0.000112159 2 6 -0.000621800 0.000681435 -0.000152049 3 6 -0.000159949 0.000564717 -0.000519206 4 6 -0.000279114 0.000632237 -0.000568480 5 6 0.000203924 0.000178592 -0.000290492 6 6 0.000266709 -0.000055568 0.000324918 7 1 0.000759051 -0.000478677 0.000115058 8 1 0.000100364 -0.000177572 0.000011028 9 1 0.000027518 -0.000446290 0.000513949 10 1 -0.000049650 0.000272779 0.000181373 11 1 0.000211290 -0.000127768 -0.000050788 12 1 0.000070352 -0.000092916 -0.000012322 13 6 0.000268659 0.000027665 -0.000180277 14 1 -0.000032572 -0.000035549 0.000052356 15 1 -0.000074647 0.000043073 0.000113236 16 1 0.000233000 -0.000060214 -0.000040185 17 6 0.000493796 -0.000201795 0.000182030 18 1 -0.000012899 0.000012954 -0.000003253 19 1 -0.000179864 -0.000168990 -0.000007931 20 1 -0.000001685 0.000147688 -0.000118617 21 6 -0.000232867 -0.000484378 0.000165070 22 1 0.000121874 -0.000032628 -0.000052992 23 1 0.000013407 0.000002905 0.000015493 24 1 -0.000081991 0.000062933 0.000072277 25 6 0.000162795 -0.000004749 0.000232828 26 1 -0.000027827 0.000098994 -0.000031695 27 1 0.000038359 -0.000026506 -0.000007399 28 6 -0.000173684 0.000195651 -0.000361747 29 1 0.000074765 -0.000065870 0.000007622 30 1 -0.000005286 0.000046345 0.000025700 31 6 0.000446293 0.000185300 0.001029885 32 1 -0.000029563 -0.000012797 -0.000037981 33 6 -0.000257692 -0.000275557 -0.000207043 34 6 -0.001689770 0.000342308 -0.001235175 35 1 0.000127802 -0.000089851 0.000063163 36 1 0.000692366 -0.000259989 0.000926396 37 1 0.000242801 0.000253423 -0.000011375 38 6 -0.000320031 0.000382293 -0.000240470 39 1 0.000005161 0.000023316 -0.000011051 40 1 -0.000056436 -0.000031775 0.000061406 41 6 0.000199868 -0.000397816 0.000402080 42 1 -0.000003544 0.000042100 0.000074942 43 1 -0.000067824 0.000541098 -0.000399123 44 6 0.000207402 -0.000328637 0.000144216 45 6 0.000131806 0.000029459 -0.000582628 46 1 -0.000460545 0.000082378 0.000542120 47 6 0.000208352 0.000292122 0.000194997 48 1 -0.000140617 -0.000529195 0.000119542 49 1 -0.000328009 -0.000067003 -0.000366211 50 1 0.000026421 0.000047293 0.000033512 51 6 -0.000019888 -0.000299731 -0.000177885 52 1 0.000060537 0.000032708 0.000071954 53 1 0.000034713 -0.000018716 -0.000003063 54 17 -0.000785576 -0.000625275 0.000004565 55 7 0.000252615 0.000150331 -0.000372914 56 1 0.000163404 0.000050194 0.000311788 57 1 -0.000073256 -0.000034049 -0.000047171 58 1 0.000074804 -0.000082916 -0.000011879 59 1 -0.000019056 -0.000012348 -0.000004257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689770 RMS 0.000314070 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 = 0.18233 NET REACTION COORDINATE UP TO THIS POINT = 43.03125 # 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 2.510508 1.156833 -0.575823 2 6 0 1.545477 -0.080201 -0.574496 3 6 0 1.616979 -0.987983 0.675709 4 6 0 1.474245 -0.155356 1.958462 5 6 0 2.507254 0.977598 1.990241 6 6 0 2.349286 1.879402 0.775003 7 1 0 0.560249 0.396082 -0.534061 8 1 0 0.488311 0.312029 2.000719 9 1 0 1.569861 -0.803505 2.837647 10 1 0 2.346759 1.555525 2.906224 11 1 0 3.526926 0.584817 2.061138 12 1 0 1.350518 2.336010 0.806063 13 6 0 2.056585 2.133821 -1.673059 14 1 0 2.583246 3.082637 -1.540042 15 1 0 2.280933 1.767955 -2.679264 16 1 0 0.982580 2.339036 -1.611683 17 6 0 3.983354 0.817468 -0.838798 18 1 0 4.118676 0.283813 -1.784205 19 1 0 4.549132 1.749100 -0.914016 20 1 0 4.446423 0.224346 -0.050338 21 6 0 2.867587 -1.867806 0.789339 22 1 0 2.719828 -2.644864 1.544814 23 1 0 3.158486 -2.356275 -0.142724 24 1 0 3.720895 -1.278770 1.117228 25 6 0 1.577178 -0.899327 -1.854109 26 1 0 1.439556 -0.275342 -2.738803 27 1 0 2.519996 -1.436494 -1.983809 28 6 0 0.380514 -1.929491 -1.872177 29 1 0 -0.541287 -1.344359 -1.893973 30 1 0 0.444663 -2.562770 -2.758057 31 6 0 0.280878 -2.011682 0.627752 32 1 0 0.417327 -2.699536 1.467110 33 6 0 0.517330 -2.685355 -0.628468 34 6 0 1.040562 -4.056240 -0.678596 35 1 0 1.711009 -4.228385 -1.524391 36 1 0 1.477107 -4.396503 0.261042 37 1 0 0.151546 -4.684097 -0.868176 38 6 0 -1.047912 -1.246659 0.768761 39 1 0 -1.109497 -0.898809 1.801813 40 1 0 -1.050445 -0.350546 0.146107 41 6 0 -2.325303 -2.040549 0.452469 42 1 0 -2.307057 -2.404610 -0.581377 43 1 0 -2.404864 -2.918247 1.102651 44 6 0 -3.506595 -1.111578 0.652397 45 6 0 -3.853892 -0.296863 -0.356002 46 1 0 -3.325471 -0.396721 -1.302638 47 6 0 -4.124543 -1.124685 2.018754 48 1 0 -4.648599 -2.074006 2.186681 49 1 0 -3.357888 -1.050818 2.796666 50 1 0 -4.836894 -0.316133 2.179797 51 6 0 -4.844846 0.809495 -0.327219 52 1 0 -5.500479 0.795686 -1.197652 53 1 0 -5.452619 0.830111 0.574346 54 17 0 -3.976010 2.403432 -0.401577 55 7 0 3.731198 5.154646 -0.263800 56 1 0 4.332008 5.371295 0.524261 57 1 0 4.208168 5.492026 -1.092838 58 1 0 2.896217 5.720003 -0.157567 59 1 0 3.059668 2.711961 0.802532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2657173 0.1615430 0.1210735 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.9314015079 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000061 -0.000024 -0.000020 Rot= 1.000000 -0.000007 -0.000005 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98291551 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18351632D+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 0.000470204 -0.000121403 -0.000108336 2 6 0.000833763 -0.000553993 0.000285307 3 6 0.000375888 0.000062328 0.000691801 4 6 0.000534986 -0.000088241 0.000467992 5 6 0.000221572 -0.000062051 0.000154476 6 6 0.000517355 0.000080204 -0.000121716 7 1 -0.000786360 0.000432803 -0.000114461 8 1 -0.000187996 0.000146962 0.000017278 9 1 0.000000261 0.000320419 -0.000430948 10 1 0.000002933 -0.000231185 -0.000134505 11 1 -0.000284190 0.000161255 -0.000009050 12 1 -0.000027182 -0.000005668 0.000051303 13 6 0.000305493 -0.000144489 0.000021900 14 1 0.000115863 0.000160977 0.000046016 15 1 0.000023114 -0.000013472 -0.000000819 16 1 -0.000061148 0.000034710 -0.000030231 17 6 -0.000296670 -0.000173003 -0.000273559 18 1 -0.000058359 -0.000066302 0.000006003 19 1 0.000159692 0.000382198 -0.000000482 20 1 0.000220553 -0.000287534 0.000359959 21 6 -0.000558964 0.000036781 -0.000190211 22 1 -0.000174899 -0.000153676 0.000137709 23 1 0.000031433 0.000016774 -0.000139366 24 1 0.000539474 0.000344369 0.000115678 25 6 0.000017396 0.000093677 -0.000114330 26 1 -0.000015744 -0.000037683 -0.000050575 27 1 -0.000013722 0.000002467 -0.000006545 28 6 0.000025559 0.000390990 0.000574804 29 1 -0.000059554 -0.000014189 0.000006905 30 1 0.000021423 -0.000116261 -0.000018924 31 6 -0.000815963 0.000012813 -0.001157712 32 1 0.000015844 0.000034822 0.000026462 33 6 -0.000055637 0.000735695 -0.000240444 34 6 -0.000335415 -0.000492018 0.000576568 35 1 -0.000088653 0.000176092 -0.000030702 36 1 -0.000399373 0.000193998 -0.000558443 37 1 0.000148725 -0.000097311 0.000120712 38 6 0.000329653 0.000282614 0.000222693 39 1 -0.000055717 -0.000078709 -0.000111293 40 1 0.000129509 -0.000107301 0.000046697 41 6 0.000075975 0.000305943 -0.000037284 42 1 -0.000000820 -0.000050831 -0.000062171 43 1 0.000018081 -0.000269182 0.000199722 44 6 -0.000306202 0.000102921 -0.000145456 45 6 -0.000306126 -0.000288243 0.000553810 46 1 0.000382853 -0.000041514 -0.000484244 47 6 -0.000562485 -0.001259693 -0.000217782 48 1 0.000329041 0.000987339 -0.000130450 49 1 0.000230952 0.000155453 0.000362878 50 1 0.000088633 -0.000204883 -0.000060842 51 6 -0.000252938 -0.000204342 0.000163725 52 1 -0.000017117 -0.000003221 -0.000063253 53 1 0.000027726 0.000027128 -0.000026794 54 17 -0.000734601 -0.000511797 -0.000004193 55 7 0.000567622 -0.000048803 0.000000126 56 1 -0.000003834 -0.000008759 -0.000127547 57 1 0.000074308 0.000025220 -0.000021927 58 1 -0.000224972 0.000118317 0.000027221 59 1 -0.000151245 -0.000089514 -0.000013152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259693 RMS 0.000304984 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 = 0.18155 NET REACTION COORDINATE UP TO THIS POINT = 43.21281 # 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 2.515139 1.156471 -0.575299 2 6 0 1.548289 -0.079562 -0.572430 3 6 0 1.618926 -0.985068 0.678667 4 6 0 1.476959 -0.152044 1.960385 5 6 0 2.510951 0.979425 1.990475 6 6 0 2.354296 1.880020 0.775004 7 1 0 0.561628 0.400351 -0.534787 8 1 0 0.491224 0.317526 2.002313 9 1 0 1.572585 -0.798582 2.838891 10 1 0 2.351791 1.557191 2.906381 11 1 0 3.529512 0.585958 2.061045 12 1 0 1.356264 2.337671 0.806333 13 6 0 2.062530 2.133910 -1.673180 14 1 0 2.591964 3.082386 -1.540016 15 1 0 2.287412 1.767345 -2.679012 16 1 0 0.988818 2.340566 -1.612207 17 6 0 3.986620 0.815515 -0.838539 18 1 0 4.120592 0.278332 -1.782069 19 1 0 4.554784 1.746757 -0.915738 20 1 0 4.449213 0.221959 -0.048246 21 6 0 2.866542 -1.867402 0.790315 22 1 0 2.716413 -2.642265 1.548437 23 1 0 3.152912 -2.358754 -0.142072 24 1 0 3.724900 -1.278976 1.113293 25 6 0 1.579257 -0.898012 -1.852880 26 1 0 1.444078 -0.273794 -2.737686 27 1 0 2.520696 -1.437660 -1.982069 28 6 0 0.380404 -1.924381 -1.871695 29 1 0 -0.540148 -1.336864 -1.893269 30 1 0 0.442455 -2.557522 -2.758207 31 6 0 0.276008 -2.011236 0.622987 32 1 0 0.411461 -2.700045 1.462088 33 6 0 0.513677 -2.682178 -0.630986 34 6 0 1.029562 -4.056590 -0.679244 35 1 0 1.693420 -4.233237 -1.529188 36 1 0 1.467247 -4.395378 0.258657 37 1 0 0.136874 -4.681713 -0.860518 38 6 0 -1.047892 -1.244063 0.768462 39 1 0 -1.108642 -0.897965 1.801637 40 1 0 -1.049359 -0.348308 0.146113 41 6 0 -2.324169 -2.039679 0.452938 42 1 0 -2.304780 -2.404723 -0.580808 43 1 0 -2.401048 -2.917929 1.103724 44 6 0 -3.507940 -1.114104 0.652364 45 6 0 -3.855767 -0.299736 -0.355768 46 1 0 -3.324827 -0.397897 -1.302503 47 6 0 -4.125464 -1.129701 2.018458 48 1 0 -4.646885 -2.077146 2.187616 49 1 0 -3.359306 -1.049399 2.798043 50 1 0 -4.841425 -0.324072 2.177577 51 6 0 -4.847966 0.805537 -0.327166 52 1 0 -5.503358 0.790860 -1.198012 53 1 0 -5.455690 0.825713 0.574304 54 17 0 -3.980176 2.400333 -0.401768 55 7 0 3.735654 5.156249 -0.265798 56 1 0 4.343538 5.371010 0.517436 57 1 0 4.204780 5.498880 -1.097525 58 1 0 2.900436 5.720272 -0.149332 59 1 0 3.064772 2.711584 0.802480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2659244 0.1612976 0.1209813 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.7128805432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000123 0.000080 0.000013 Rot= 1.000000 0.000003 -0.000008 0.000033 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98296439 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18210811D+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 -0.000021718 0.000261852 -0.000046482 2 6 -0.000538167 0.000679261 -0.000352675 3 6 -0.000417633 -0.000281611 -0.000587811 4 6 -0.000428843 0.000145349 -0.000321761 5 6 0.000215631 -0.000041861 0.000190303 6 6 0.000286944 0.000029561 -0.000186638 7 1 0.000733980 -0.000380955 0.000079624 8 1 0.000149798 -0.000149544 0.000022291 9 1 0.000001484 -0.000215995 0.000329635 10 1 -0.000055624 -0.000025369 -0.000006317 11 1 0.000207977 -0.000107662 0.000054170 12 1 -0.000180911 0.000043320 -0.000077456 13 6 0.000770324 0.000231782 0.000194314 14 1 -0.000319709 -0.000377749 -0.000023915 15 1 -0.000037203 -0.000007755 -0.000011139 16 1 -0.000041768 0.000089676 -0.000046575 17 6 0.000712002 -0.000442614 0.000433436 18 1 -0.000012570 0.000060185 -0.000091824 19 1 -0.000211663 -0.000240133 0.000022098 20 1 -0.000041272 0.000299526 -0.000250022 21 6 0.000427595 0.000121193 0.000343485 22 1 0.000226329 0.000082996 -0.000133046 23 1 -0.000080672 0.000030391 0.000126461 24 1 -0.000668807 -0.000510268 -0.000058165 25 6 0.000161379 0.000049584 0.000220609 26 1 -0.000021119 0.000072558 0.000016730 27 1 0.000016854 -0.000001766 -0.000007528 28 6 -0.000287610 0.000266211 -0.000876332 29 1 0.000056087 -0.000057501 0.000001193 30 1 0.000017863 0.000117779 0.000002120 31 6 0.001031228 0.000603875 0.001773985 32 1 0.000065810 0.000074223 -0.000066392 33 6 -0.000167845 -0.000372576 -0.000045828 34 6 -0.000856129 0.000211498 -0.000699373 35 1 0.000106029 -0.000064179 0.000173682 36 1 0.000276265 -0.000062121 0.000238146 37 1 0.000101076 0.000071482 0.000011691 38 6 -0.000364062 0.000263968 -0.000237591 39 1 0.000064014 0.000096008 0.000148805 40 1 -0.000158858 0.000216873 -0.000077320 41 6 -0.000115794 -0.000069910 -0.000116824 42 1 -0.000025589 0.000025501 0.000047045 43 1 0.000012587 0.000050652 -0.000007393 44 6 0.000085012 -0.000227006 0.000010813 45 6 -0.000007343 -0.000098428 -0.000162837 46 1 -0.000055922 0.000028212 0.000163110 47 6 0.000182308 0.000664725 0.000256380 48 1 -0.000176872 -0.000646287 0.000088222 49 1 -0.000293861 -0.000080232 -0.000295998 50 1 0.000072206 -0.000009416 -0.000003594 51 6 -0.000207215 -0.000195982 -0.000100864 52 1 0.000034879 0.000036005 0.000061106 53 1 -0.000019450 0.000034089 0.000028779 54 17 -0.000800836 -0.000600284 0.000007263 55 7 0.000380419 0.000342780 -0.000114583 56 1 -0.000061848 -0.000041484 -0.000101444 57 1 -0.000081738 -0.000076586 0.000119821 58 1 0.000172728 -0.000149224 -0.000028309 59 1 0.000189844 0.000233381 -0.000029280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773985 RMS 0.000308194 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 = 0.18086 NET REACTION COORDINATE UP TO THIS POINT = 43.39367 # 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 2.518673 1.156561 -0.575360 2 6 0 1.549922 -0.077487 -0.573525 3 6 0 1.616426 -0.986678 0.677341 4 6 0 1.476873 -0.151832 1.959201 5 6 0 2.512437 0.977907 1.991190 6 6 0 2.359374 1.880596 0.774689 7 1 0 0.565861 0.402539 -0.534666 8 1 0 0.492370 0.319631 2.001512 9 1 0 1.570356 -0.798030 2.839299 10 1 0 2.352259 1.554785 2.906979 11 1 0 3.530470 0.583062 2.064472 12 1 0 1.362138 2.341577 0.804633 13 6 0 2.068512 2.134296 -1.673116 14 1 0 2.596659 3.081834 -1.539795 15 1 0 2.294056 1.767803 -2.679029 16 1 0 0.994613 2.342429 -1.613766 17 6 0 3.990710 0.812066 -0.837298 18 1 0 4.123749 0.273000 -1.780089 19 1 0 4.559074 1.742210 -0.917330 20 1 0 4.453175 0.221639 -0.046017 21 6 0 2.865248 -1.868396 0.790899 22 1 0 2.717222 -2.642686 1.549658 23 1 0 3.150139 -2.361443 -0.140606 24 1 0 3.722340 -1.281886 1.113871 25 6 0 1.580014 -0.896509 -1.853183 26 1 0 1.446648 -0.271917 -2.738136 27 1 0 2.520487 -1.438200 -1.981467 28 6 0 0.378110 -1.920976 -1.873618 29 1 0 -0.540245 -1.330196 -1.893080 30 1 0 0.438441 -2.552348 -2.760850 31 6 0 0.283258 -2.002548 0.627592 32 1 0 0.417133 -2.692512 1.465525 33 6 0 0.511798 -2.678978 -0.630607 34 6 0 1.021380 -4.055045 -0.679913 35 1 0 1.677233 -4.238325 -1.534997 36 1 0 1.465364 -4.393477 0.255976 37 1 0 0.122699 -4.675870 -0.851063 38 6 0 -1.048585 -1.239707 0.768211 39 1 0 -1.110697 -0.891000 1.800975 40 1 0 -1.053431 -0.343995 0.144704 41 6 0 -2.323268 -2.039964 0.453571 42 1 0 -2.304147 -2.406456 -0.579675 43 1 0 -2.396991 -2.917385 1.106476 44 6 0 -3.508969 -1.116555 0.652338 45 6 0 -3.856778 -0.302068 -0.355643 46 1 0 -3.322392 -0.397703 -1.301158 47 6 0 -4.128126 -1.132544 2.017880 48 1 0 -4.642153 -2.085372 2.189082 49 1 0 -3.363443 -1.045311 2.797601 50 1 0 -4.850077 -0.331706 2.174000 51 6 0 -4.851031 0.801742 -0.327630 52 1 0 -5.505731 0.786197 -1.198930 53 1 0 -5.459809 0.821319 0.573287 54 17 0 -3.984532 2.397121 -0.401591 55 7 0 3.740268 5.158084 -0.266734 56 1 0 4.355673 5.370383 0.511152 57 1 0 4.201510 5.503711 -1.101529 58 1 0 2.905774 5.720843 -0.141097 59 1 0 3.073380 2.710510 0.802307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661562 0.1610689 0.1209073 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.5083281053 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000104 0.000054 0.000026 Rot= 1.000000 0.000002 -0.000001 0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98300647 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18342053D+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 0.000558377 -0.000336963 0.000090073 2 6 0.000563733 -0.000364953 0.000384517 3 6 0.000458407 0.001237886 0.000509453 4 6 0.000195853 0.000362125 0.000183020 5 6 0.000186165 0.000199809 -0.000424939 6 6 0.000395569 0.000046076 0.000414765 7 1 -0.000579666 0.000228504 -0.000032400 8 1 -0.000069038 -0.000097164 -0.000081502 9 1 -0.000005603 -0.000032160 -0.000177259 10 1 -0.000067569 0.000256753 0.000159995 11 1 0.000117849 -0.000047201 -0.000108777 12 1 0.000199236 -0.000127435 0.000066277 13 6 0.000075058 -0.000247404 -0.000267147 14 1 0.000263669 0.000363744 0.000105036 15 1 -0.000048422 0.000025630 0.000075667 16 1 0.000131845 -0.000075906 -0.000028005 17 6 -0.000140270 -0.000045095 -0.000240941 18 1 0.000007087 0.000026751 0.000053335 19 1 0.000030537 0.000134987 -0.000025594 20 1 0.000071751 -0.000168853 0.000224895 21 6 -0.000475777 -0.000387112 -0.000028406 22 1 -0.000150864 -0.000072230 -0.000004994 23 1 0.000197996 -0.000051054 -0.000143383 24 1 0.000363832 0.000356700 0.000027079 25 6 0.000074436 0.000033156 -0.000071424 26 1 -0.000043884 -0.000059910 -0.000045815 27 1 -0.000049358 0.000018513 -0.000022249 28 6 0.000073688 0.000255291 0.001052759 29 1 -0.000032033 -0.000060823 -0.000019711 30 1 0.000003913 -0.000250581 -0.000068666 31 6 -0.001515249 -0.000373728 -0.001595831 32 1 -0.000090119 -0.000102676 0.000105762 33 6 -0.000137459 0.000661344 -0.000199024 34 6 -0.000945768 -0.000200311 -0.000260749 35 1 -0.000108543 0.000039159 0.000272813 36 1 0.000032249 0.000023003 -0.000131790 37 1 0.000443932 0.000227811 0.000052106 38 6 0.000528911 0.000050775 0.000182243 39 1 -0.000049316 -0.000093287 -0.000112627 40 1 0.000131073 -0.000211690 0.000028242 41 6 0.000489722 0.000010821 0.000349934 42 1 0.000041498 0.000017320 0.000053274 43 1 -0.000061851 0.000227558 -0.000200770 44 6 -0.000002147 -0.000139722 0.000157068 45 6 0.000084538 -0.000040623 -0.000339597 46 1 -0.000328983 0.000046540 0.000311024 47 6 -0.000196919 -0.000454819 0.000088288 48 1 0.000114541 0.000275537 -0.000035189 49 1 -0.000105037 0.000011358 -0.000097183 50 1 0.000062957 -0.000104099 0.000010092 51 6 -0.000066465 -0.000269437 -0.000112921 52 1 0.000038013 0.000038382 0.000014319 53 1 0.000071734 -0.000004769 -0.000022699 54 17 -0.000839253 -0.000548341 0.000010930 55 7 0.000510554 0.000206076 -0.000235413 56 1 -0.000104610 -0.000003283 0.000011305 57 1 -0.000070150 -0.000080570 0.000031622 58 1 0.000072473 -0.000046479 0.000066102 59 1 -0.000306840 -0.000282930 0.000043013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595831 RMS 0.000311600 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 = 0.17988 NET REACTION COORDINATE UP TO THIS POINT = 43.57354 # 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 2.522646 1.156204 -0.574731 2 6 0 1.552067 -0.076165 -0.572147 3 6 0 1.619257 -0.981110 0.678599 4 6 0 1.478009 -0.148356 1.960085 5 6 0 2.516638 0.979988 1.991292 6 6 0 2.364074 1.881108 0.775380 7 1 0 0.567429 0.405983 -0.533984 8 1 0 0.493487 0.322395 1.999588 9 1 0 1.570546 -0.795548 2.839235 10 1 0 2.358504 1.559577 2.906739 11 1 0 3.534273 0.581614 2.062875 12 1 0 1.367820 2.342695 0.805779 13 6 0 2.073927 2.134717 -1.673453 14 1 0 2.604627 3.082182 -1.539006 15 1 0 2.300248 1.767761 -2.678937 16 1 0 1.000464 2.343557 -1.614967 17 6 0 3.993618 0.810798 -0.836798 18 1 0 4.126704 0.268061 -1.777375 19 1 0 4.562613 1.740212 -0.920529 20 1 0 4.455949 0.222877 -0.043093 21 6 0 2.864359 -1.868478 0.791992 22 1 0 2.712773 -2.640764 1.551692 23 1 0 3.148603 -2.364042 -0.138964 24 1 0 3.723555 -1.283415 1.113291 25 6 0 1.581350 -0.895791 -1.851763 26 1 0 1.449660 -0.271482 -2.737164 27 1 0 2.520712 -1.439314 -1.979443 28 6 0 0.377809 -1.917439 -1.871726 29 1 0 -0.539551 -1.324854 -1.892332 30 1 0 0.436014 -2.549290 -2.759464 31 6 0 0.276252 -2.005683 0.623835 32 1 0 0.409565 -2.695796 1.462413 33 6 0 0.508015 -2.677382 -0.631733 34 6 0 1.011823 -4.055238 -0.682651 35 1 0 1.662600 -4.242760 -1.539176 36 1 0 1.459390 -4.395061 0.251191 37 1 0 0.110533 -4.671309 -0.848469 38 6 0 -1.047496 -1.238425 0.768142 39 1 0 -1.107570 -0.888390 1.800317 40 1 0 -1.050998 -0.344828 0.142152 41 6 0 -2.321186 -2.038063 0.454976 42 1 0 -2.301029 -2.404797 -0.578076 43 1 0 -2.394540 -2.914967 1.107112 44 6 0 -3.508734 -1.117450 0.653055 45 6 0 -3.858101 -0.304231 -0.355703 46 1 0 -3.326437 -0.400749 -1.300910 47 6 0 -4.129832 -1.136636 2.017831 48 1 0 -4.630838 -2.097202 2.190467 49 1 0 -3.367259 -1.036892 2.797611 50 1 0 -4.864253 -0.345359 2.171364 51 6 0 -4.853487 0.798263 -0.328648 52 1 0 -5.507614 0.782208 -1.200337 53 1 0 -5.462776 0.816852 0.571929 54 17 0 -3.988290 2.394383 -0.401687 55 7 0 3.744285 5.159753 -0.268383 56 1 0 4.368340 5.369795 0.503036 57 1 0 4.194075 5.509626 -1.107396 58 1 0 2.910562 5.720472 -0.129130 59 1 0 3.078172 2.709992 0.802906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2663163 0.1608588 0.1208199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.3179434580 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000096 -0.000024 -0.000036 Rot= 1.000000 -0.000005 -0.000004 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) = -1298.98304879 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17784014D+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 0.000239133 0.000492709 -0.000107225 2 6 -0.000260131 0.000210925 -0.000269395 3 6 -0.000181370 -0.001475263 0.000016395 4 6 0.000376243 0.000067416 -0.000087534 5 6 0.000205453 -0.000198638 0.000401553 6 6 0.000425467 -0.000051117 -0.000269052 7 1 0.000226918 -0.000115379 -0.000036832 8 1 -0.000133335 0.000264466 0.000160226 9 1 -0.000022019 0.000032497 -0.000007124 10 1 0.000040761 -0.000276441 -0.000184644 11 1 -0.000398888 0.000202638 0.000040358 12 1 -0.000157253 0.000044878 -0.000023379 13 6 0.000752301 0.000152673 0.000157842 14 1 -0.000264132 -0.000314309 -0.000035690 15 1 -0.000045256 0.000014798 0.000045537 16 1 -0.000032474 0.000052155 -0.000016233 17 6 0.000278642 -0.000410641 0.000047143 18 1 -0.000052010 0.000008742 0.000005014 19 1 0.000001478 0.000151781 0.000029609 20 1 0.000089773 -0.000061545 0.000044877 21 6 -0.000373843 0.000066722 -0.000227136 22 1 -0.000031018 -0.000131021 0.000116900 23 1 -0.000122379 0.000157401 0.000087778 24 1 0.000265888 0.000113481 0.000135257 25 6 0.000006605 0.000063044 0.000011188 26 1 -0.000018046 -0.000000049 0.000032887 27 1 0.000024788 0.000008000 -0.000002608 28 6 -0.000236465 0.000482739 -0.000726227 29 1 0.000043015 -0.000096896 0.000027343 30 1 0.000066424 0.000099284 0.000090272 31 6 0.001109418 0.000679456 0.001137888 32 1 0.000144593 0.000176203 -0.000156431 33 6 -0.000108811 0.000131698 -0.000190037 34 6 -0.000312733 -0.000045425 0.000331604 35 1 0.000356222 0.000018618 -0.000326680 36 1 -0.000098666 0.000059154 -0.000087398 37 1 -0.000166652 -0.000276444 0.000009001 38 6 -0.000381608 0.000613402 -0.000143138 39 1 -0.000044534 -0.000012448 -0.000014777 40 1 -0.000042253 0.000109995 0.000055183 41 6 -0.000321610 0.000111536 -0.000013955 42 1 -0.000012642 -0.000008062 -0.000034024 43 1 -0.000011196 -0.000260447 0.000173177 44 6 -0.000378410 0.000135015 -0.000064790 45 6 -0.000392236 -0.000183934 0.000544487 46 1 0.000365659 -0.000013898 -0.000472313 47 6 -0.000818197 -0.000577187 -0.000011413 48 1 0.000352755 0.000845714 -0.000064067 49 1 -0.000006060 0.000032104 0.000167703 50 1 0.000570928 -0.000543884 -0.000158069 51 6 -0.000207045 -0.000263748 0.000028171 52 1 0.000045683 0.000043332 -0.000003808 53 1 0.000056198 0.000065456 -0.000011869 54 17 -0.000851882 -0.000525730 0.000009726 55 7 0.000249253 0.000139892 -0.000026144 56 1 0.000087920 -0.000018683 0.000009357 57 1 0.000031811 0.000013473 -0.000055042 58 1 0.000035863 -0.000068533 -0.000056043 59 1 0.000033964 0.000068329 -0.000033398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475263 RMS 0.000295333 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 = 0.17709 NET REACTION COORDINATE UP TO THIS POINT = 43.75063 # 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 2.527071 1.156301 -0.574204 2 6 0 1.553549 -0.075445 -0.572068 3 6 0 1.616894 -0.984138 0.679320 4 6 0 1.480169 -0.146710 1.960259 5 6 0 2.519001 0.979500 1.991796 6 6 0 2.368451 1.880783 0.775596 7 1 0 0.569997 0.408511 -0.534956 8 1 0 0.496677 0.328252 2.002216 9 1 0 1.571284 -0.793721 2.839940 10 1 0 2.361513 1.558461 2.907168 11 1 0 3.535402 0.581555 2.064036 12 1 0 1.372681 2.343726 0.805084 13 6 0 2.080756 2.134748 -1.673173 14 1 0 2.611384 3.081369 -1.538400 15 1 0 2.307826 1.767638 -2.678339 16 1 0 1.007580 2.344608 -1.616033 17 6 0 3.997756 0.808024 -0.835348 18 1 0 4.129683 0.263292 -1.774904 19 1 0 4.568235 1.737093 -0.920579 20 1 0 4.459720 0.220615 -0.040261 21 6 0 2.862433 -1.869638 0.791790 22 1 0 2.712075 -2.640936 1.553424 23 1 0 3.143387 -2.366173 -0.138964 24 1 0 3.724406 -1.284257 1.109482 25 6 0 1.582031 -0.894064 -1.852097 26 1 0 1.451997 -0.269273 -2.737294 27 1 0 2.520428 -1.439460 -1.979544 28 6 0 0.376357 -1.913524 -1.873649 29 1 0 -0.539716 -1.319106 -1.893308 30 1 0 0.434253 -2.545351 -2.761185 31 6 0 0.281196 -1.997494 0.625017 32 1 0 0.413415 -2.688932 1.462147 33 6 0 0.506597 -2.673250 -0.632948 34 6 0 1.005753 -4.053291 -0.682909 35 1 0 1.649205 -4.246128 -1.545470 36 1 0 1.457671 -4.391859 0.248658 37 1 0 0.099630 -4.667182 -0.838965 38 6 0 -1.048919 -1.233875 0.767776 39 1 0 -1.110263 -0.883916 1.799829 40 1 0 -1.054600 -0.339917 0.142224 41 6 0 -2.321439 -2.038364 0.455958 42 1 0 -2.300603 -2.406212 -0.576778 43 1 0 -2.391593 -2.915243 1.109571 44 6 0 -3.511606 -1.120383 0.653231 45 6 0 -3.861274 -0.307387 -0.355444 46 1 0 -3.327752 -0.402457 -1.300763 47 6 0 -4.131615 -1.139542 2.017798 48 1 0 -4.628017 -2.098316 2.195605 49 1 0 -3.370079 -1.031074 2.798673 50 1 0 -4.867366 -0.351811 2.166632 51 6 0 -4.857011 0.794352 -0.329203 52 1 0 -5.509826 0.778134 -1.201684 53 1 0 -5.466880 0.813270 0.570765 54 17 0 -3.993213 2.391148 -0.401718 55 7 0 3.749694 5.161418 -0.270165 56 1 0 4.383827 5.364230 0.495894 57 1 0 4.191296 5.515532 -1.111975 58 1 0 2.918731 5.723360 -0.118644 59 1 0 3.083206 2.708719 0.803631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2665613 0.1605798 0.1207240 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2138.0763048851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000205 0.000121 0.000033 Rot= 1.000000 0.000004 -0.000005 0.000036 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98309713 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18126031D+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 -0.000024496 -0.000486563 0.000022078 2 6 0.000312143 0.000343913 0.000104712 3 6 0.000149658 0.001667292 -0.000233029 4 6 -0.000398844 -0.000180765 0.000164063 5 6 0.000131384 0.000051327 -0.000031188 6 6 0.000224983 0.000067687 -0.000091881 7 1 0.000096067 -0.000082612 0.000078534 8 1 0.000187364 -0.000332366 -0.000117415 9 1 -0.000026287 0.000083943 -0.000019426 10 1 -0.000072070 0.000008608 0.000016874 11 1 0.000396330 -0.000179630 0.000034109 12 1 -0.000116382 0.000017036 -0.000009272 13 6 0.000524863 -0.000054947 0.000010276 14 1 0.000001192 0.000103693 0.000021408 15 1 -0.000025410 -0.000015249 -0.000017706 16 1 -0.000156033 0.000055023 -0.000013640 17 6 0.000484593 -0.000223460 0.000305145 18 1 0.000014229 0.000035873 -0.000017474 19 1 -0.000164671 -0.000197058 0.000018245 20 1 -0.000108149 0.000164855 -0.000228872 21 6 0.000421082 0.000137533 0.000497904 22 1 0.000122686 0.000000789 -0.000089605 23 1 0.000088238 -0.000163258 -0.000209045 24 1 -0.000578732 -0.000330682 -0.000067144 25 6 0.000216077 0.000032146 0.000106533 26 1 -0.000069865 0.000017759 -0.000047219 27 1 -0.000021594 0.000011131 -0.000022323 28 6 -0.000126945 0.000022679 0.000025344 29 1 0.000002418 -0.000050689 0.000011408 30 1 -0.000020544 0.000033142 0.000008867 31 6 -0.000796698 -0.000088918 -0.000058966 32 1 -0.000128783 -0.000139972 0.000092018 33 6 -0.000024991 0.000012416 -0.000099565 34 6 -0.000928690 0.000003373 -0.000772759 35 1 -0.000157957 0.000112825 0.000455357 36 1 0.000163269 -0.000001582 0.000191003 37 1 0.000383340 0.000177854 0.000014746 38 6 0.000247887 -0.000093491 0.000026332 39 1 0.000046957 0.000011724 0.000064371 40 1 -0.000018873 -0.000016446 -0.000043011 41 6 0.000294632 0.000148483 0.000045351 42 1 -0.000029679 -0.000017936 -0.000013358 43 1 -0.000009622 0.000124629 -0.000063589 44 6 0.000305215 -0.000249020 -0.000069068 45 6 0.000040513 -0.000223429 -0.000036313 46 1 0.000059646 -0.000025085 0.000027400 47 6 0.000831475 0.000398919 0.000260741 48 1 -0.000329715 -0.000807038 0.000048669 49 1 -0.000219893 -0.000131680 -0.000352742 50 1 -0.000590657 0.000569977 0.000181432 51 6 -0.000269570 -0.000105539 -0.000014034 52 1 -0.000077672 0.000007059 -0.000034302 53 1 -0.000056197 0.000001624 0.000057367 54 17 -0.000760381 -0.000494844 0.000010271 55 7 0.000635709 0.000301943 0.000188896 56 1 -0.000426216 -0.000056149 -0.000433589 57 1 -0.000036946 -0.000053474 0.000071955 58 1 0.000233508 -0.000130926 0.000041806 59 1 0.000157106 0.000207554 0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667292 RMS 0.000277127 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 = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 43.92778 # 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 2.531042 1.155415 -0.573994 2 6 0 1.556533 -0.072649 -0.571953 3 6 0 1.619637 -0.979078 0.678577 4 6 0 1.480855 -0.146114 1.960125 5 6 0 2.521762 0.979534 1.992520 6 6 0 2.374183 1.881982 0.775374 7 1 0 0.574129 0.411355 -0.533070 8 1 0 0.497769 0.327607 1.999750 9 1 0 1.571294 -0.791964 2.840014 10 1 0 2.363363 1.557986 2.907755 11 1 0 3.538211 0.579343 2.066916 12 1 0 1.379184 2.347936 0.804362 13 6 0 2.087195 2.135332 -1.673105 14 1 0 2.619240 3.081258 -1.538026 15 1 0 2.314128 1.767659 -2.678211 16 1 0 1.013779 2.347861 -1.616809 17 6 0 4.001998 0.804934 -0.834466 18 1 0 4.133332 0.257919 -1.772836 19 1 0 4.572003 1.733043 -0.922550 20 1 0 4.464499 0.220171 -0.038948 21 6 0 2.863333 -1.868771 0.792811 22 1 0 2.711832 -2.639221 1.554578 23 1 0 3.143956 -2.367808 -0.137545 24 1 0 3.723835 -1.285783 1.111610 25 6 0 1.583074 -0.892665 -1.851527 26 1 0 1.453821 -0.267922 -2.737185 27 1 0 2.520356 -1.439886 -1.978959 28 6 0 0.374845 -1.909767 -1.873492 29 1 0 -0.539734 -1.313033 -1.891780 30 1 0 0.430608 -2.539367 -2.762189 31 6 0 0.278231 -1.997136 0.624694 32 1 0 0.409508 -2.689394 1.461345 33 6 0 0.502984 -2.671370 -0.633621 34 6 0 0.996350 -4.052909 -0.684416 35 1 0 1.634673 -4.249054 -1.548156 36 1 0 1.451983 -4.390177 0.246921 37 1 0 0.089327 -4.664451 -0.833608 38 6 0 -1.048842 -1.231993 0.768360 39 1 0 -1.109928 -0.881101 1.800238 40 1 0 -1.054711 -0.338690 0.141898 41 6 0 -2.320098 -2.036955 0.457238 42 1 0 -2.299548 -2.406437 -0.575030 43 1 0 -2.389223 -2.912789 1.111964 44 6 0 -3.511395 -1.121199 0.653572 45 6 0 -3.861838 -0.309472 -0.355680 46 1 0 -3.324171 -0.402499 -1.299777 47 6 0 -4.134300 -1.142286 2.017518 48 1 0 -4.621604 -2.108885 2.194434 49 1 0 -3.375416 -1.028137 2.798141 50 1 0 -4.881156 -0.361454 2.165273 51 6 0 -4.861244 0.790163 -0.330279 52 1 0 -5.513628 0.772538 -1.203525 53 1 0 -5.472466 0.807511 0.569134 54 17 0 -3.998772 2.387867 -0.401581 55 7 0 3.755142 5.162854 -0.271220 56 1 0 4.398941 5.367977 0.484203 57 1 0 4.183178 5.518320 -1.119278 58 1 0 2.925086 5.722182 -0.106610 59 1 0 3.092473 2.708399 0.803415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2667772 0.1602995 0.1206117 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2137.7092291392 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000134 -0.000007 0.000004 Rot= 1.000000 0.000003 -0.000001 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) = -1298.98313753 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17913630D+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 0.000730260 0.000572503 0.000009116 2 6 0.000087483 -0.000571311 -0.000075525 3 6 -0.000112781 -0.001284718 0.000486203 4 6 0.000390036 0.000594969 -0.000248740 5 6 0.000242079 0.000083938 -0.000194925 6 6 0.000433992 0.000005455 0.000341963 7 1 -0.000479410 0.000283426 -0.000093941 8 1 -0.000246493 0.000228085 0.000094748 9 1 -0.000006896 -0.000272528 0.000074287 10 1 -0.000032121 0.000176863 0.000114016 11 1 -0.000232466 0.000088206 -0.000094416 12 1 0.000243229 -0.000132665 0.000016276 13 6 0.000210095 -0.000010709 -0.000086524 14 1 0.000011701 -0.000016600 0.000031232 15 1 -0.000051310 0.000040449 0.000025842 16 1 0.000270379 -0.000117903 -0.000003833 17 6 -0.000191010 -0.000226931 -0.000200502 18 1 -0.000010226 0.000038261 0.000008321 19 1 0.000137759 0.000255699 -0.000024275 20 1 0.000008120 -0.000184115 0.000244927 21 6 -0.000828392 -0.000400151 -0.000477786 22 1 -0.000172231 -0.000095863 0.000070086 23 1 0.000001330 0.000205244 0.000128114 24 1 0.000679002 0.000429920 0.000156165 25 6 -0.000077565 0.000156434 -0.000139835 26 1 0.000025298 -0.000047794 0.000096684 27 1 -0.000015510 0.000015984 0.000000359 28 6 0.000059330 0.000562923 0.000315307 29 1 -0.000013213 -0.000030466 -0.000027224 30 1 0.000022853 -0.000223638 -0.000149146 31 6 0.000433421 0.000285712 -0.000375121 32 1 0.000139560 0.000038730 0.000074304 33 6 -0.000330860 0.000471232 0.000070811 34 6 -0.000122071 0.000193430 0.000604083 35 1 0.000451245 -0.000084764 -0.000256037 36 1 -0.000030559 0.000053964 -0.000339514 37 1 -0.000371446 -0.000235916 -0.000090869 38 6 0.000078090 0.000384242 0.000010215 39 1 0.000035879 -0.000012796 -0.000005765 40 1 0.000003254 0.000067975 -0.000043843 41 6 -0.000015709 -0.000037841 0.000111403 42 1 0.000041876 0.000037568 0.000043489 43 1 -0.000023334 -0.000064275 -0.000005058 44 6 -0.000359755 0.000065579 0.000213304 45 6 -0.000044218 0.000094170 -0.000349871 46 1 -0.000404247 0.000089853 0.000385582 47 6 -0.001243211 -0.000653420 -0.000298031 48 1 0.000256859 0.000729351 -0.000103335 49 1 0.000295635 0.000167992 0.000374061 50 1 0.000718601 -0.000547259 -0.000118433 51 6 0.000041794 -0.000396640 -0.000217631 52 1 0.000143938 0.000048155 0.000113134 53 1 0.000140985 0.000000431 -0.000059464 54 17 -0.000938236 -0.000499548 0.000012596 55 7 -0.000034480 0.000058257 -0.000519953 56 1 0.000431590 0.000077517 0.000532760 57 1 -0.000070022 0.000000231 -0.000060114 58 1 0.000078507 -0.000079126 -0.000085399 59 1 -0.000386410 -0.000375772 -0.000014278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284718 RMS 0.000305104 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 = 0.17830 NET REACTION COORDINATE UP TO THIS POINT = 44.10608 # 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 2.536318 1.155752 -0.573189 2 6 0 1.557490 -0.072547 -0.571121 3 6 0 1.616582 -0.980852 0.680295 4 6 0 1.481759 -0.142899 1.960983 5 6 0 2.525910 0.979801 1.992893 6 6 0 2.379506 1.881013 0.776551 7 1 0 0.575068 0.416784 -0.535002 8 1 0 0.499525 0.333915 2.001557 9 1 0 1.569981 -0.791002 2.840634 10 1 0 2.369558 1.560899 2.907645 11 1 0 3.541262 0.576955 2.065864 12 1 0 1.385410 2.346819 0.805227 13 6 0 2.094452 2.135551 -1.672691 14 1 0 2.628146 3.080683 -1.536690 15 1 0 2.321489 1.767933 -2.677690 16 1 0 1.022120 2.348889 -1.616901 17 6 0 4.005669 0.802943 -0.833466 18 1 0 4.136623 0.256218 -1.772085 19 1 0 4.577997 1.730940 -0.921046 20 1 0 4.466957 0.216868 -0.036576 21 6 0 2.859726 -1.870457 0.793149 22 1 0 2.707961 -2.640041 1.555841 23 1 0 3.139273 -2.369212 -0.136715 24 1 0 3.723389 -1.287169 1.109158 25 6 0 1.583697 -0.890979 -1.851164 26 1 0 1.456129 -0.265616 -2.736221 27 1 0 2.519944 -1.439929 -1.978509 28 6 0 0.373696 -1.905510 -1.873407 29 1 0 -0.539798 -1.306989 -1.891516 30 1 0 0.427775 -2.536128 -2.762265 31 6 0 0.280009 -1.992613 0.623968 32 1 0 0.410161 -2.685870 1.460297 33 6 0 0.501166 -2.667602 -0.634539 34 6 0 0.990916 -4.050279 -0.686623 35 1 0 1.622419 -4.251864 -1.555131 36 1 0 1.451960 -4.389406 0.240522 37 1 0 0.077076 -4.657392 -0.827716 38 6 0 -1.048143 -1.228150 0.767964 39 1 0 -1.107624 -0.875978 1.799424 40 1 0 -1.055441 -0.336077 0.139561 41 6 0 -2.318585 -2.035876 0.458710 42 1 0 -2.296805 -2.405648 -0.573348 43 1 0 -2.385491 -2.911755 1.113691 44 6 0 -3.512908 -1.123124 0.654276 45 6 0 -3.864795 -0.312358 -0.355560 46 1 0 -3.331176 -0.406413 -1.299669 47 6 0 -4.137349 -1.146561 2.017172 48 1 0 -4.622081 -2.112306 2.193621 49 1 0 -3.380012 -1.026961 2.800576 50 1 0 -4.884075 -0.368381 2.162950 51 6 0 -4.864234 0.785895 -0.331134 52 1 0 -5.515903 0.768210 -1.204405 53 1 0 -5.475507 0.802522 0.568023 54 17 0 -4.004187 2.384815 -0.401610 55 7 0 3.760873 5.164493 -0.274237 56 1 0 4.416340 5.369039 0.472788 57 1 0 4.176788 5.518711 -1.128575 58 1 0 2.933051 5.723096 -0.098707 59 1 0 3.096369 2.706582 0.804874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2670279 0.1600254 0.1205131 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2137.5732288121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000184 0.000077 -0.000071 Rot= 1.000000 0.000002 -0.000011 0.000033 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98317977 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18246096D+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 -0.000269997 -0.000562477 0.000132327 2 6 -0.000237964 0.000968375 0.000034252 3 6 0.000436255 0.001111695 -0.000304314 4 6 0.000128297 -0.000396802 0.000212574 5 6 0.000070760 -0.000315362 0.000316813 6 6 0.000138444 -0.000163743 -0.000353355 7 1 0.000751497 -0.000526297 0.000096006 8 1 0.000075920 -0.000023326 -0.000033604 9 1 -0.000015835 0.000306597 -0.000163509 10 1 0.000043879 -0.000269221 -0.000160101 11 1 -0.000164316 0.000067979 0.000076073 12 1 -0.000299305 0.000132143 -0.000004684 13 6 0.000696302 0.000133739 0.000063516 14 1 -0.000129379 -0.000079876 -0.000046833 15 1 0.000000571 -0.000017682 -0.000002041 16 1 -0.000299167 0.000096529 -0.000000869 17 6 0.000814797 -0.000202259 0.000360668 18 1 0.000009129 -0.000001212 0.000063841 19 1 -0.000197373 -0.000334703 0.000046839 20 1 -0.000212989 0.000215055 -0.000412991 21 6 0.000342584 0.000403579 0.000449105 22 1 0.000039402 -0.000111489 0.000038762 23 1 0.000001892 -0.000185824 -0.000346122 24 1 -0.000417379 -0.000255929 0.000010768 25 6 0.000086231 -0.000002555 0.000143516 26 1 -0.000063737 0.000045778 -0.000091338 27 1 0.000013283 -0.000013665 -0.000004465 28 6 -0.000251437 0.000065246 -0.000427944 29 1 0.000045160 -0.000031630 -0.000002720 30 1 0.000005941 0.000109771 0.000109514 31 6 -0.000350974 0.000080687 0.000619492 32 1 -0.000062823 -0.000020907 -0.000022582 33 6 0.000198470 -0.000003383 -0.000357480 34 6 -0.001109469 -0.000429553 -0.000379497 35 1 -0.000037469 0.000143073 0.000086919 36 1 -0.000005564 0.000044733 0.000223138 37 1 0.000699842 0.000232612 0.000028501 38 6 -0.000116715 0.000180309 -0.000045816 39 1 -0.000067889 0.000013261 0.000004443 40 1 0.000013095 0.000025436 0.000062628 41 6 -0.000041076 0.000111082 0.000123083 42 1 -0.000032357 -0.000024764 -0.000048667 43 1 -0.000005946 -0.000011897 0.000010183 44 6 0.000048993 -0.000049544 -0.000061026 45 6 -0.000303395 -0.000286660 0.000573124 46 1 0.000518488 -0.000052317 -0.000561821 47 6 0.000817952 0.000058161 0.000187506 48 1 -0.000143447 -0.000383764 0.000119994 49 1 -0.000221055 -0.000218332 -0.000365815 50 1 -0.000488603 0.000485437 0.000026398 51 6 -0.000340590 -0.000086930 0.000151592 52 1 -0.000038619 -0.000003819 -0.000080754 53 1 -0.000018387 0.000058765 0.000023729 54 17 -0.000821127 -0.000462063 0.000000759 55 7 0.000779178 -0.000149613 0.000189211 56 1 -0.000310257 -0.000033771 -0.000247440 57 1 0.000032284 0.000097044 -0.000145203 58 1 -0.000097081 0.000137454 0.000065596 59 1 0.000363072 0.000386831 0.000020122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111695 RMS 0.000297923 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 = 0.17814 NET REACTION COORDINATE UP TO THIS POINT = 44.28422 # 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 2.539570 1.154557 -0.571971 2 6 0 1.560639 -0.069684 -0.570456 3 6 0 1.620689 -0.976929 0.679780 4 6 0 1.485117 -0.142101 1.960954 5 6 0 2.527984 0.979879 1.994091 6 6 0 2.383960 1.882091 0.776801 7 1 0 0.580444 0.416035 -0.530795 8 1 0 0.503048 0.335900 2.000849 9 1 0 1.572918 -0.788189 2.841158 10 1 0 2.371615 1.559334 2.909084 11 1 0 3.542668 0.577774 2.068877 12 1 0 1.390447 2.351051 0.805072 13 6 0 2.100764 2.135858 -1.672054 14 1 0 2.636050 3.079663 -1.537056 15 1 0 2.327460 1.766886 -2.676849 16 1 0 1.028239 2.352327 -1.616535 17 6 0 4.009963 0.799019 -0.831391 18 1 0 4.140648 0.248909 -1.767902 19 1 0 4.581981 1.725659 -0.922843 20 1 0 4.471445 0.216070 -0.034258 21 6 0 2.861063 -1.870538 0.793108 22 1 0 2.706574 -2.638906 1.556671 23 1 0 3.137551 -2.372393 -0.137383 24 1 0 3.725211 -1.290240 1.108725 25 6 0 1.584505 -0.888977 -1.850692 26 1 0 1.458031 -0.263253 -2.735896 27 1 0 2.519552 -1.439904 -1.978183 28 6 0 0.372347 -1.901467 -1.874529 29 1 0 -0.539616 -1.300898 -1.892404 30 1 0 0.425814 -2.531005 -2.763774 31 6 0 0.278497 -1.989901 0.624144 32 1 0 0.408191 -2.683617 1.459814 33 6 0 0.498133 -2.664834 -0.635714 34 6 0 0.982181 -4.049823 -0.687560 35 1 0 1.609299 -4.254207 -1.558302 36 1 0 1.445717 -4.386607 0.239557 37 1 0 0.070164 -4.655631 -0.822652 38 6 0 -1.049576 -1.225114 0.768018 39 1 0 -1.109962 -0.871880 1.799190 40 1 0 -1.057691 -0.333039 0.139415 41 6 0 -2.318879 -2.035578 0.459613 42 1 0 -2.296635 -2.406688 -0.572089 43 1 0 -2.383827 -2.911030 1.115586 44 6 0 -3.514466 -1.124894 0.654253 45 6 0 -3.866846 -0.315065 -0.355826 46 1 0 -3.328761 -0.406745 -1.299669 47 6 0 -4.138682 -1.148826 2.016926 48 1 0 -4.625946 -2.113807 2.192019 49 1 0 -3.382347 -1.036339 2.798980 50 1 0 -4.884052 -0.369200 2.163602 51 6 0 -4.868604 0.781688 -0.331823 52 1 0 -5.519385 0.762804 -1.206047 53 1 0 -5.480739 0.797690 0.566783 54 17 0 -4.010074 2.381474 -0.401654 55 7 0 3.766760 5.165808 -0.276505 56 1 0 4.433952 5.369007 0.460279 57 1 0 4.168120 5.523733 -1.137188 58 1 0 2.941470 5.725119 -0.085594 59 1 0 3.104615 2.706381 0.805276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2672529 0.1597238 0.1203924 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2137.1783017354 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000205 0.000026 0.000012 Rot= 1.000000 0.000003 -0.000004 0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98321789 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17857752D+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 0.000898765 0.000594891 -0.000229388 2 6 0.000732758 -0.001016118 -0.000151224 3 6 -0.000379048 -0.000757943 0.000308999 4 6 -0.000547006 0.000274367 -0.000022403 5 6 0.000349560 0.000498238 -0.000185176 6 6 0.000482343 0.000194168 0.000282473 7 1 -0.001142101 0.000747475 -0.000121056 8 1 0.000137758 -0.000207397 -0.000013219 9 1 -0.000042589 -0.000210972 0.000020274 10 1 -0.000125365 0.000144729 0.000096552 11 1 0.000348701 -0.000193420 -0.000061190 12 1 0.000188656 -0.000102268 -0.000026928 13 6 0.000185149 -0.000224391 -0.000106756 14 1 0.000077387 0.000132552 0.000098935 15 1 -0.000095296 0.000047664 0.000082950 16 1 0.000175791 -0.000091679 -0.000056473 17 6 -0.000322496 0.000014098 -0.000217700 18 1 -0.000090094 -0.000014793 -0.000063670 19 1 0.000135466 0.000211206 0.000028536 20 1 0.000035924 -0.000247666 0.000377815 21 6 -0.000479366 -0.000417817 -0.000382785 22 1 0.000039539 -0.000055657 -0.000032627 23 1 -0.000035609 0.000251733 0.000331669 24 1 0.000376151 0.000191961 0.000138997 25 6 0.000018300 0.000117502 -0.000056674 26 1 0.000005008 -0.000003096 0.000024696 27 1 0.000022740 0.000035187 -0.000002297 28 6 0.000115527 0.000249458 0.000222750 29 1 -0.000079635 -0.000015118 0.000012170 30 1 0.000001797 -0.000024632 -0.000032844 31 6 0.000320237 0.000249608 -0.000454075 32 1 0.000044820 -0.000043236 0.000086797 33 6 -0.000323512 0.000345488 0.000217578 34 6 0.000423037 0.000629347 0.000045017 35 1 0.000237070 0.000062747 0.000112785 36 1 0.000114610 -0.000021686 -0.000032857 37 1 -0.000878913 -0.000502285 -0.000169059 38 6 0.000059089 0.000203907 0.000016359 39 1 0.000020315 -0.000043283 -0.000011676 40 1 -0.000005859 -0.000071770 -0.000015501 41 6 0.000176056 0.000118179 0.000050075 42 1 0.000008647 0.000025507 0.000018919 43 1 -0.000003964 0.000074089 -0.000023704 44 6 0.000115224 -0.000159534 0.000037592 45 6 0.000108391 -0.000015336 -0.000336184 46 1 -0.000266718 0.000037858 0.000364414 47 6 -0.000537964 -0.000484727 -0.000715693 48 1 -0.000238619 -0.000303787 -0.000054376 49 1 0.000810109 0.000293862 0.000698130 50 1 -0.000264884 0.000417798 0.000160507 51 6 -0.000111595 -0.000218392 -0.000170483 52 1 0.000035948 0.000033047 0.000073029 53 1 0.000012949 -0.000006940 0.000011076 54 17 -0.000880588 -0.000439142 -0.000003299 55 7 0.000089781 0.000645041 -0.000294243 56 1 -0.000144747 -0.000018624 -0.000200552 57 1 -0.000131483 -0.000159441 0.000450202 58 1 0.000593792 -0.000421479 -0.000094762 59 1 -0.000369944 -0.000349081 -0.000030421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142101 RMS 0.000309174 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 = 0.17878 NET REACTION COORDINATE UP TO THIS POINT = 44.46300 # 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 2.545517 1.155220 -0.572093 2 6 0 1.561908 -0.069236 -0.570487 3 6 0 1.617233 -0.978438 0.680637 4 6 0 1.483637 -0.141354 1.961426 5 6 0 2.531837 0.979156 1.994526 6 6 0 2.390434 1.881399 0.777508 7 1 0 0.580729 0.424793 -0.534497 8 1 0 0.502979 0.336760 2.001227 9 1 0 1.570340 -0.788619 2.840760 10 1 0 2.375206 1.559530 2.909158 11 1 0 3.546221 0.572708 2.069967 12 1 0 1.397797 2.351793 0.805002 13 6 0 2.108082 2.136804 -1.671746 14 1 0 2.643374 3.080885 -1.533047 15 1 0 2.336741 1.769858 -2.676305 16 1 0 1.035899 2.352558 -1.618830 17 6 0 4.014038 0.797313 -0.830823 18 1 0 4.143902 0.246030 -1.766854 19 1 0 4.588894 1.723318 -0.921705 20 1 0 4.473317 0.212456 -0.031576 21 6 0 2.858610 -1.871141 0.793976 22 1 0 2.706329 -2.640052 1.557062 23 1 0 3.135957 -2.371061 -0.135648 24 1 0 3.723710 -1.290434 1.109159 25 6 0 1.584968 -0.887276 -1.850764 26 1 0 1.458728 -0.260782 -2.735510 27 1 0 2.519671 -1.438951 -1.978811 28 6 0 0.370980 -1.897458 -1.873931 29 1 0 -0.540021 -1.294872 -1.889454 30 1 0 0.421520 -2.525211 -2.764265 31 6 0 0.279519 -1.986738 0.623635 32 1 0 0.408059 -2.682170 1.458345 33 6 0 0.496456 -2.661600 -0.636231 34 6 0 0.978243 -4.046999 -0.688763 35 1 0 1.599443 -4.253719 -1.562407 36 1 0 1.446721 -4.383565 0.236390 37 1 0 0.059457 -4.650750 -0.816047 38 6 0 -1.049577 -1.223094 0.768915 39 1 0 -1.110586 -0.871204 1.800429 40 1 0 -1.057638 -0.331067 0.141357 41 6 0 -2.317473 -2.033839 0.460482 42 1 0 -2.295003 -2.404881 -0.571137 43 1 0 -2.382033 -2.908703 1.116514 44 6 0 -3.514431 -1.125574 0.655035 45 6 0 -3.867978 -0.316706 -0.355409 46 1 0 -3.328961 -0.407279 -1.298280 47 6 0 -4.142319 -1.153107 2.016569 48 1 0 -4.627501 -2.121253 2.187494 49 1 0 -3.386311 -1.036718 2.802263 50 1 0 -4.892610 -0.375559 2.163690 51 6 0 -4.872670 0.777643 -0.332516 52 1 0 -5.523144 0.757241 -1.207059 53 1 0 -5.485773 0.792063 0.565629 54 17 0 -4.016425 2.378632 -0.401690 55 7 0 3.773373 5.167476 -0.279456 56 1 0 4.450678 5.378536 0.444982 57 1 0 4.160989 5.520209 -1.147653 58 1 0 2.949503 5.723113 -0.080101 59 1 0 3.111103 2.704346 0.806592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2674851 0.1594295 0.1202742 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2136.8994039539 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000165 0.000067 -0.000043 Rot= 1.000000 0.000004 -0.000007 0.000026 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98325287 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17940578D+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 -0.000281056 -0.000514022 0.000248989 2 6 -0.000798411 0.001156920 0.000149884 3 6 0.000483642 0.000851715 -0.000127738 4 6 0.001021190 0.000246142 -0.000248421 5 6 -0.000067167 -0.000718283 0.000025350 6 6 0.000033287 -0.000069772 -0.000059859 7 1 0.001177474 -0.000871073 0.000135853 8 1 -0.000396913 0.000357496 0.000023126 9 1 0.000005810 -0.000097070 0.000212188 10 1 0.000048884 -0.000001644 0.000009825 11 1 -0.000539240 0.000216323 -0.000030076 12 1 0.000050607 -0.000055118 0.000020197 13 6 0.000646462 0.000337292 0.000192784 14 1 -0.000191680 -0.000194103 -0.000116694 15 1 0.000069418 -0.000081644 -0.000181076 16 1 -0.000189458 0.000051330 0.000055659 17 6 0.000759089 -0.000418116 0.000484604 18 1 -0.000002934 0.000057462 -0.000028969 19 1 -0.000147057 -0.000320095 0.000050353 20 1 -0.000265488 0.000367661 -0.000480022 21 6 0.000021363 0.000361687 0.000301656 22 1 -0.000129182 -0.000161574 0.000098159 23 1 0.000091664 -0.000270792 -0.000505331 24 1 -0.000202027 -0.000028864 0.000044510 25 6 0.000077944 0.000130303 -0.000027858 26 1 0.000008725 -0.000042017 0.000012964 27 1 -0.000101605 -0.000019517 -0.000006542 28 6 -0.000246267 0.000430624 -0.000021993 29 1 0.000103632 -0.000041878 -0.000029300 30 1 0.000032440 -0.000232571 -0.000118886 31 6 -0.000459199 0.000017800 0.000452645 32 1 0.000004489 -0.000010277 0.000047025 33 6 0.000008827 -0.000058945 -0.000317999 34 6 -0.001386262 -0.000361552 0.000284164 35 1 0.000271586 -0.000145333 -0.000220332 36 1 -0.000097245 0.000034396 -0.000193968 37 1 0.000997433 0.000465926 -0.000008620 38 6 0.000319906 0.000086362 0.000228813 39 1 0.000137422 0.000007115 0.000036769 40 1 -0.000030075 0.000315713 -0.000229667 41 6 -0.000010052 -0.000009148 -0.000020409 42 1 -0.000021213 -0.000040413 -0.000051734 43 1 0.000035062 -0.000239241 0.000099336 44 6 -0.000400811 0.000067647 0.000131266 45 6 -0.000166883 0.000060344 -0.000066925 46 1 -0.000105910 0.000062057 0.000088656 47 6 -0.000318037 0.000016432 0.000429500 48 1 0.000272888 0.000405742 0.000096770 49 1 -0.000508649 -0.000158868 -0.000513690 50 1 0.000648146 -0.000464998 -0.000173049 51 6 -0.000074707 -0.000305797 -0.000111337 52 1 0.000138128 0.000044805 0.000077126 53 1 0.000113780 0.000036186 -0.000034685 54 17 -0.000973633 -0.000412202 -0.000007026 55 7 0.000792347 -0.000361450 -0.000338893 56 1 0.000107083 -0.000022738 0.000274780 57 1 -0.000047952 0.000090513 -0.000168054 58 1 -0.000453830 0.000334000 0.000086351 59 1 0.000134213 0.000119123 0.000039854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386262 RMS 0.000338926 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 = 0.17831 NET REACTION COORDINATE UP TO THIS POINT = 44.64131 # 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 2.548295 1.153981 -0.570396 2 6 0 1.564073 -0.066591 -0.569433 3 6 0 1.620094 -0.974828 0.680575 4 6 0 1.486978 -0.138818 1.961654 5 6 0 2.533896 0.978835 1.995579 6 6 0 2.394116 1.881583 0.778478 7 1 0 0.585647 0.422926 -0.529790 8 1 0 0.505881 0.342922 2.000380 9 1 0 1.570594 -0.786928 2.842532 10 1 0 2.379248 1.560416 2.910101 11 1 0 3.546980 0.572802 2.070534 12 1 0 1.402587 2.352861 0.805849 13 6 0 2.114555 2.136848 -1.671061 14 1 0 2.649569 3.079978 -1.532360 15 1 0 2.346046 1.769512 -2.675548 16 1 0 1.042311 2.353462 -1.619888 17 6 0 4.017466 0.793099 -0.828290 18 1 0 4.146162 0.242545 -1.765058 19 1 0 4.593181 1.718063 -0.919094 20 1 0 4.476374 0.209101 -0.030124 21 6 0 2.858287 -1.871481 0.793837 22 1 0 2.702441 -2.639318 1.557765 23 1 0 3.133454 -2.374299 -0.136522 24 1 0 3.724025 -1.293086 1.109179 25 6 0 1.585518 -0.884969 -1.850202 26 1 0 1.461187 -0.258324 -2.734796 27 1 0 2.518343 -1.439038 -1.978128 28 6 0 0.369453 -1.893034 -1.874336 29 1 0 -0.539814 -1.288342 -1.889616 30 1 0 0.418809 -2.521548 -2.764902 31 6 0 0.278552 -1.984475 0.623813 32 1 0 0.406344 -2.680100 1.458473 33 6 0 0.493695 -2.659021 -0.637259 34 6 0 0.971102 -4.045588 -0.691007 35 1 0 1.588804 -4.257037 -1.567495 36 1 0 1.442144 -4.383936 0.231066 37 1 0 0.053412 -4.645592 -0.814623 38 6 0 -1.048612 -1.219220 0.768621 39 1 0 -1.106821 -0.865097 1.799434 40 1 0 -1.059172 -0.328109 0.137356 41 6 0 -2.316401 -2.033805 0.462071 42 1 0 -2.292791 -2.406533 -0.569192 43 1 0 -2.376675 -2.909335 1.119602 44 6 0 -3.517024 -1.128295 0.655021 45 6 0 -3.870751 -0.319631 -0.355576 46 1 0 -3.332970 -0.409856 -1.298272 47 6 0 -4.144649 -1.156311 2.016026 48 1 0 -4.630854 -2.122549 2.188010 49 1 0 -3.388954 -1.042395 2.800832 50 1 0 -4.890169 -0.377601 2.162464 51 6 0 -4.875698 0.773462 -0.333395 52 1 0 -5.524998 0.752796 -1.208298 53 1 0 -5.489246 0.787165 0.564260 54 17 0 -4.022020 2.376020 -0.401709 55 7 0 3.779357 5.168457 -0.282386 56 1 0 4.471535 5.382341 0.428242 57 1 0 4.149787 5.518328 -1.159951 58 1 0 2.959081 5.726169 -0.069085 59 1 0 3.116621 2.703426 0.808033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2677149 0.1591586 0.1201697 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2136.6822012510 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000239 0.000004 -0.000077 Rot= 1.000000 0.000011 -0.000011 0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98329013 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17334281D+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 0.000771766 0.000458348 -0.000095369 2 6 0.000850493 -0.000923365 -0.000151635 3 6 -0.000103642 -0.000609491 0.000273992 4 6 -0.001037055 -0.000324223 0.000566606 5 6 0.000389714 0.000712607 0.000112104 6 6 0.000542859 -0.000174073 0.000065859 7 1 -0.001105132 0.000733873 -0.000126046 8 1 0.000542682 -0.000388099 -0.000011710 9 1 -0.000047617 0.000411569 -0.000616801 10 1 -0.000055898 -0.000151341 -0.000092714 11 1 0.000349991 -0.000164891 0.000033043 12 1 -0.000279871 0.000167964 -0.000006020 13 6 0.000388718 -0.000403453 -0.000181804 14 1 0.000152411 0.000273890 0.000126248 15 1 -0.000176259 0.000021047 0.000182431 16 1 -0.000105557 -0.000002625 -0.000069140 17 6 -0.000112964 0.000121062 -0.000231968 18 1 0.000027327 0.000021805 0.000106643 19 1 -0.000035798 -0.000035761 -0.000013340 20 1 -0.000028602 -0.000226046 0.000175693 21 6 -0.000239404 -0.000309593 -0.000217634 22 1 0.000008713 -0.000031795 -0.000065321 23 1 -0.000047272 0.000254005 0.000295548 24 1 0.000296514 0.000075097 0.000088441 25 6 -0.000136381 0.000028423 0.000123855 26 1 -0.000044863 0.000068868 -0.000103023 27 1 0.000170572 -0.000047278 0.000001351 28 6 0.000030373 0.000086812 -0.000074107 29 1 -0.000096067 -0.000043561 -0.000030690 30 1 0.000015599 0.000128280 0.000104724 31 6 0.000294539 0.000259806 -0.000311563 32 1 0.000058218 0.000044806 0.000010905 33 6 0.000032892 0.000572821 0.000133454 34 6 0.000530540 0.000254460 -0.000748985 35 1 -0.000101135 0.000286771 0.000356028 36 1 0.000143545 -0.000030859 0.000470242 37 1 -0.000792581 -0.000602639 -0.000165638 38 6 -0.000498387 0.000334847 -0.000440812 39 1 -0.000193443 0.000059338 0.000027236 40 1 0.000086692 -0.000401900 0.000368819 41 6 0.000021032 -0.000003243 0.000392431 42 1 0.000018230 0.000058664 0.000071603 43 1 -0.000107246 0.000445559 -0.000285074 44 6 0.000512772 -0.000368561 0.000026653 45 6 -0.000117486 -0.000197726 0.000225022 46 1 0.000312892 -0.000035675 -0.000292193 47 6 0.000606493 -0.000403115 -0.000032863 48 1 -0.000136903 -0.000169919 0.000003979 49 1 0.000063082 -0.000002934 -0.000030285 50 1 -0.000666088 0.000613248 0.000180513 51 6 -0.000283795 -0.000028846 0.000111687 52 1 -0.000070855 0.000022321 -0.000101335 53 1 -0.000013411 0.000060769 0.000029913 54 17 -0.000899036 -0.000463528 -0.000000987 55 7 0.000688338 0.000414267 -0.000199499 56 1 -0.000411667 -0.000135338 -0.000252558 57 1 -0.000178623 -0.000077428 0.000326253 58 1 0.000302025 -0.000164219 -0.000022466 59 1 -0.000085987 -0.000069801 -0.000019700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105132 RMS 0.000324001 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 = 0.17624 NET REACTION COORDINATE UP TO THIS POINT = 44.81755 # 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 2.553162 1.154424 -0.569653 2 6 0 1.565570 -0.066698 -0.568798 3 6 0 1.618972 -0.975755 0.681835 4 6 0 1.486107 -0.138579 1.962220 5 6 0 2.537264 0.979303 1.996316 6 6 0 2.399596 1.881711 0.779458 7 1 0 0.585907 0.430103 -0.531814 8 1 0 0.506993 0.341945 2.001514 9 1 0 1.571258 -0.784795 2.840940 10 1 0 2.382294 1.559223 2.911215 11 1 0 3.550180 0.569726 2.072323 12 1 0 1.408554 2.357167 0.806466 13 6 0 2.120731 2.137040 -1.670383 14 1 0 2.659668 3.079332 -1.531153 15 1 0 2.350049 1.768322 -2.674508 16 1 0 1.048576 2.357266 -1.619360 17 6 0 4.020618 0.791207 -0.827227 18 1 0 4.149759 0.237726 -1.761892 19 1 0 4.598011 1.714903 -0.920115 20 1 0 4.477883 0.207154 -0.027050 21 6 0 2.857104 -1.872670 0.794612 22 1 0 2.701248 -2.640540 1.557611 23 1 0 3.132010 -2.373830 -0.135211 24 1 0 3.724628 -1.295627 1.108998 25 6 0 1.586055 -0.883546 -1.849883 26 1 0 1.462299 -0.255623 -2.733998 27 1 0 2.518943 -1.438468 -1.978316 28 6 0 0.368705 -1.889479 -1.874825 29 1 0 -0.540045 -1.283514 -1.890198 30 1 0 0.417330 -2.516816 -2.765742 31 6 0 0.278740 -1.981854 0.623342 32 1 0 0.406486 -2.678129 1.457445 33 6 0 0.492648 -2.655548 -0.637861 34 6 0 0.967334 -4.043728 -0.693373 35 1 0 1.578778 -4.255209 -1.571478 36 1 0 1.443545 -4.379155 0.228926 37 1 0 0.044454 -4.643431 -0.808577 38 6 0 -1.050544 -1.217846 0.768779 39 1 0 -1.110918 -0.862696 1.799588 40 1 0 -1.059226 -0.327651 0.139403 41 6 0 -2.316451 -2.032376 0.462630 42 1 0 -2.292810 -2.404865 -0.568406 43 1 0 -2.378987 -2.905800 1.119237 44 6 0 -3.516085 -1.128494 0.655739 45 6 0 -3.871850 -0.321299 -0.355501 46 1 0 -3.330807 -0.409682 -1.297654 47 6 0 -4.145054 -1.157850 2.016460 48 1 0 -4.639876 -2.120440 2.182664 49 1 0 -3.390024 -1.056975 2.801205 50 1 0 -4.886247 -0.374090 2.167576 51 6 0 -4.880396 0.769561 -0.334229 52 1 0 -5.528965 0.746955 -1.210180 53 1 0 -5.495117 0.782220 0.562775 54 17 0 -4.028901 2.372852 -0.401974 55 7 0 3.786196 5.170442 -0.286197 56 1 0 4.493166 5.376763 0.413640 57 1 0 4.137780 5.527306 -1.169551 58 1 0 2.970431 5.728572 -0.050563 59 1 0 3.124099 2.701924 0.808948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2679003 0.1588717 0.1200528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2136.3528875944 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000209 0.000097 0.000021 Rot= 1.000000 -0.000014 -0.000006 0.000034 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98331141 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17250360D+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 -0.000351210 -0.000458411 0.000050343 2 6 -0.000729064 0.001310120 0.000105969 3 6 0.000002709 0.000565593 -0.000321611 4 6 0.001344106 0.000627096 -0.000695473 5 6 -0.000118565 -0.000924902 0.000026507 6 6 -0.000027149 0.000482049 -0.000087628 7 1 0.001098382 -0.000818911 0.000090520 8 1 -0.000643604 0.000420336 -0.000016493 9 1 0.000004635 -0.000613032 0.000827639 10 1 -0.000028062 0.000135699 0.000103537 11 1 -0.000425970 0.000164398 -0.000056798 12 1 0.000445378 -0.000323160 -0.000034901 13 6 0.000385259 0.000528241 0.000085648 14 1 -0.000335590 -0.000332603 -0.000156248 15 1 -0.000019623 0.000033246 0.000000292 16 1 0.000301037 -0.000076738 0.000031895 17 6 0.000557201 -0.000355969 0.000339235 18 1 -0.000076686 -0.000000853 -0.000113347 19 1 0.000019328 -0.000060087 0.000053937 20 1 -0.000119466 0.000168298 -0.000183097 21 6 -0.000058857 0.000394817 0.000174110 22 1 -0.000030704 -0.000321329 0.000225519 23 1 0.000044577 -0.000245052 -0.000449689 24 1 -0.000088203 0.000062393 0.000157328 25 6 0.000209326 0.000082945 -0.000071993 26 1 0.000016820 -0.000058631 0.000032057 27 1 -0.000159994 0.000053823 0.000006271 28 6 -0.000167989 0.000310544 0.000120168 29 1 0.000080041 -0.000082177 0.000035862 30 1 0.000016653 -0.000132033 -0.000044443 31 6 -0.000293005 0.000172856 0.000401449 32 1 -0.000037451 -0.000095099 0.000002770 33 6 -0.000237419 -0.000286949 -0.000556199 34 6 -0.001425730 0.000042131 0.001304704 35 1 0.000610142 -0.000244442 -0.000695867 36 1 -0.000260945 -0.000019671 -0.000493169 37 1 0.000960593 0.000447270 -0.000013794 38 6 0.000624897 -0.000107819 0.000646014 39 1 0.000129239 -0.000160316 -0.000125038 40 1 -0.000115628 0.000539835 -0.000473861 41 6 0.000078646 0.000338998 -0.000455953 42 1 -0.000017896 -0.000069044 -0.000107379 43 1 0.000130926 -0.000717655 0.000480379 44 6 -0.000632310 0.000374001 -0.000134092 45 6 -0.000012257 -0.000033217 0.000008560 46 1 -0.000200165 0.000046398 0.000191522 47 6 -0.000671734 -0.000123389 -0.000748551 48 1 -0.000214074 -0.000429717 -0.000035328 49 1 0.000788716 0.000321160 0.000770533 50 1 0.000109969 0.000154823 -0.000001045 51 6 -0.000010034 -0.000364344 -0.000164664 52 1 0.000114758 0.000039567 0.000130036 53 1 0.000074161 -0.000009801 -0.000006778 54 17 -0.000949661 -0.000287850 -0.000022980 55 7 0.000180295 0.001379432 0.000298260 56 1 -0.000945818 -0.000220787 -0.001178301 57 1 -0.000162471 -0.000235668 0.001078083 58 1 0.001328067 -0.000899448 -0.000351846 59 1 -0.000088529 -0.000086966 0.000017421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425730 RMS 0.000446734 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 = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 44.99467 # 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 2.556711 1.153754 -0.569275 2 6 0 1.567568 -0.063289 -0.568783 3 6 0 1.619663 -0.974046 0.680879 4 6 0 1.489020 -0.137027 1.962153 5 6 0 2.538698 0.977893 1.997740 6 6 0 2.403966 1.881609 0.779845 7 1 0 0.590451 0.430187 -0.529229 8 1 0 0.509080 0.346464 2.000109 9 1 0 1.570292 -0.785732 2.842989 10 1 0 2.382844 1.559162 2.912068 11 1 0 3.550714 0.569228 2.075417 12 1 0 1.414156 2.355699 0.805860 13 6 0 2.127532 2.138535 -1.669996 14 1 0 2.664777 3.080371 -1.529035 15 1 0 2.359435 1.771114 -2.673691 16 1 0 1.056034 2.357359 -1.620900 17 6 0 4.025014 0.787676 -0.825286 18 1 0 4.154009 0.233436 -1.759666 19 1 0 4.604071 1.710102 -0.918327 20 1 0 4.480456 0.204091 -0.024377 21 6 0 2.856720 -1.873122 0.794779 22 1 0 2.700067 -2.641302 1.558534 23 1 0 3.131815 -2.375768 -0.135468 24 1 0 3.723554 -1.296589 1.110785 25 6 0 1.586217 -0.881203 -1.849748 26 1 0 1.463041 -0.253771 -2.734229 27 1 0 2.517840 -1.437463 -1.978215 28 6 0 0.367216 -1.885757 -1.874706 29 1 0 -0.540724 -1.278694 -1.888578 30 1 0 0.414646 -2.512413 -2.766352 31 6 0 0.278209 -1.978958 0.622388 32 1 0 0.405152 -2.677053 1.454972 33 6 0 0.489955 -2.653348 -0.639749 34 6 0 0.963625 -4.040833 -0.692946 35 1 0 1.573919 -4.254755 -1.574675 36 1 0 1.440280 -4.377571 0.226707 37 1 0 0.044518 -4.640153 -0.806879 38 6 0 -1.050550 -1.215520 0.769425 39 1 0 -1.110770 -0.862882 1.800518 40 1 0 -1.062669 -0.323469 0.139646 41 6 0 -2.316293 -2.032544 0.463572 42 1 0 -2.292386 -2.405639 -0.567435 43 1 0 -2.374634 -2.907664 1.121984 44 6 0 -3.518482 -1.130361 0.656271 45 6 0 -3.873981 -0.323672 -0.355018 46 1 0 -3.333613 -0.411566 -1.296912 47 6 0 -4.148964 -1.161137 2.016253 48 1 0 -4.651157 -2.122048 2.176497 49 1 0 -3.393086 -1.065614 2.805138 50 1 0 -4.884185 -0.372070 2.169441 51 6 0 -4.883910 0.765248 -0.334360 52 1 0 -5.532456 0.741389 -1.210146 53 1 0 -5.499063 0.776473 0.562420 54 17 0 -4.035318 2.370403 -0.402047 55 7 0 3.794739 5.171736 -0.288735 56 1 0 4.507579 5.391777 0.396916 57 1 0 4.134794 5.521276 -1.178048 58 1 0 2.979691 5.723771 -0.051033 59 1 0 3.128826 2.700712 0.810749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2681207 0.1585525 0.1199155 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2135.9912095089 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000220 -0.000027 -0.000037 Rot= 1.000000 0.000018 -0.000004 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) = -1298.98335479 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17242225D+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 0.000762231 0.000320556 0.000071331 2 6 0.000632484 -0.001037879 0.000037249 3 6 0.000272131 0.000066315 0.000308569 4 6 -0.001005117 -0.000678295 0.000478111 5 6 0.000425734 0.000690206 -0.000220953 6 6 0.000449757 -0.000705015 0.000292769 7 1 -0.000849949 0.000522549 -0.000051746 8 1 0.000330571 -0.000265188 0.000021616 9 1 -0.000055706 0.000478138 -0.000657879 10 1 0.000001538 0.000005979 -0.000064543 11 1 0.000242054 -0.000111316 -0.000015195 12 1 -0.000479498 0.000301449 0.000034595 13 6 0.000547349 -0.000297707 0.000191530 14 1 0.000063589 0.000117100 0.000029648 15 1 -0.000018217 -0.000064079 -0.000186956 16 1 -0.000350767 0.000099512 -0.000012773 17 6 -0.000113123 -0.000196842 0.000068232 18 1 -0.000077608 0.000001590 -0.000027502 19 1 -0.000001683 0.000079375 0.000043642 20 1 -0.000038558 -0.000035515 0.000012794 21 6 -0.000290469 -0.000213853 -0.000136728 22 1 -0.000098320 0.000081448 -0.000173547 23 1 -0.000034060 0.000162313 0.000156303 24 1 0.000201532 0.000106896 0.000066013 25 6 -0.000013934 0.000242643 -0.000049274 26 1 -0.000004799 -0.000017896 -0.000011219 27 1 0.000051484 -0.000050747 0.000001006 28 6 -0.000197032 0.000249701 -0.000477983 29 1 0.000044836 -0.000029759 -0.000019654 30 1 0.000007776 0.000000305 -0.000046160 31 6 -0.000058165 0.000133517 0.000021967 32 1 0.000032204 0.000022319 0.000163131 33 6 0.000108632 0.000491850 0.000677288 34 6 0.000788206 0.000203638 -0.001449527 35 1 -0.000212513 0.000167283 0.000782018 36 1 0.000293887 -0.000022248 0.000499839 37 1 -0.000975278 -0.000602880 -0.000241835 38 6 -0.000113995 0.000424770 -0.000410686 39 1 0.000109804 0.000128133 0.000154700 40 1 0.000079167 -0.000347935 0.000245506 41 6 0.000126812 -0.000308072 0.000385991 42 1 0.000012973 -0.000028515 0.000002499 43 1 -0.000061157 0.000433897 -0.000364902 44 6 0.000192774 -0.000180198 0.000233129 45 6 -0.000235112 0.000052294 -0.000011099 46 1 0.000097873 -0.000015814 -0.000097181 47 6 0.000315956 -0.000133325 0.000563649 48 1 0.000174576 0.000202990 0.000154399 49 1 -0.000516546 -0.000187142 -0.000733992 50 1 -0.000047966 0.000005049 -0.000056999 51 6 -0.000225902 -0.000136193 -0.000016802 52 1 0.000098935 0.000059711 0.000032156 53 1 0.000098663 0.000067322 -0.000015606 54 17 -0.001003173 -0.000405204 -0.000017070 55 7 0.001062019 -0.000722482 -0.001183801 56 1 0.000479710 0.000019803 0.000815019 57 1 -0.000119603 0.000019295 -0.000141818 58 1 -0.001040455 0.000706753 0.000356190 59 1 0.000133449 0.000129404 -0.000007461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449527 RMS 0.000374685 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 = 0.17382 NET REACTION COORDINATE UP TO THIS POINT = 45.16849 # 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 2.560922 1.153312 -0.567153 2 6 0 1.569075 -0.063921 -0.567404 3 6 0 1.620462 -0.972529 0.682241 4 6 0 1.487964 -0.136667 1.962948 5 6 0 2.542006 0.978394 1.998160 6 6 0 2.408322 1.881069 0.781632 7 1 0 0.591437 0.434092 -0.528680 8 1 0 0.509490 0.347419 2.000826 9 1 0 1.569634 -0.783442 2.842664 10 1 0 2.387691 1.559910 2.912600 11 1 0 3.553541 0.566587 2.075278 12 1 0 1.418881 2.360104 0.807700 13 6 0 2.133625 2.137773 -1.668449 14 1 0 2.670905 3.079381 -1.526320 15 1 0 2.367687 1.771035 -2.672563 16 1 0 1.061532 2.357987 -1.621670 17 6 0 4.027729 0.784717 -0.822980 18 1 0 4.154047 0.233169 -1.759548 19 1 0 4.609498 1.706701 -0.911864 20 1 0 4.482435 0.196778 -0.024082 21 6 0 2.856414 -1.872229 0.795048 22 1 0 2.697181 -2.641096 1.556285 23 1 0 3.130993 -2.373025 -0.135507 24 1 0 3.724696 -1.297901 1.111951 25 6 0 1.586834 -0.879547 -1.849643 26 1 0 1.465332 -0.250858 -2.733230 27 1 0 2.517315 -1.437630 -1.978286 28 6 0 0.365622 -1.881651 -1.875494 29 1 0 -0.540366 -1.272087 -1.887280 30 1 0 0.410784 -2.506881 -2.767885 31 6 0 0.278073 -1.977528 0.623661 32 1 0 0.404186 -2.675428 1.456779 33 6 0 0.489157 -2.650403 -0.639045 34 6 0 0.959655 -4.039974 -0.698224 35 1 0 1.565533 -4.255331 -1.578819 36 1 0 1.440542 -4.377174 0.220643 37 1 0 0.033764 -4.636091 -0.806888 38 6 0 -1.049821 -1.212846 0.769734 39 1 0 -1.107813 -0.857734 1.800433 40 1 0 -1.061027 -0.323268 0.138324 41 6 0 -2.314766 -2.031666 0.464641 42 1 0 -2.289680 -2.406075 -0.566105 43 1 0 -2.372741 -2.905940 1.122331 44 6 0 -3.519373 -1.131572 0.656187 45 6 0 -3.876569 -0.325593 -0.355473 46 1 0 -3.335354 -0.412555 -1.297247 47 6 0 -4.150542 -1.163195 2.015801 48 1 0 -4.661892 -2.119381 2.172707 49 1 0 -3.394054 -1.081453 2.802508 50 1 0 -4.877988 -0.367733 2.172295 51 6 0 -4.887718 0.761822 -0.334612 52 1 0 -5.536104 0.737754 -1.209987 53 1 0 -5.502057 0.771999 0.562494 54 17 0 -4.041625 2.368256 -0.402323 55 7 0 3.800162 5.172896 -0.293747 56 1 0 4.529625 5.394547 0.377073 57 1 0 4.119041 5.521490 -1.192249 58 1 0 2.988793 5.726096 -0.036903 59 1 0 3.136517 2.698719 0.812060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2682993 0.1582906 0.1198086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2135.6968107180 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000213 0.000084 -0.000084 Rot= 1.000000 -0.000005 -0.000018 0.000030 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98338200 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17435257D+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 -0.000152968 -0.000228308 -0.000000374 2 6 -0.000248471 0.001071598 -0.000190521 3 6 -0.000152280 -0.000346959 -0.000030097 4 6 0.000872289 0.000891203 -0.000231886 5 6 -0.000296915 -0.000666465 0.000481914 6 6 0.000196580 0.000854970 -0.000240300 7 1 0.000476560 -0.000298698 -0.000038836 8 1 -0.000127255 0.000134874 -0.000019336 9 1 0.000003925 -0.000326788 0.000310281 10 1 -0.000005911 -0.000086773 -0.000029640 11 1 -0.000229750 0.000059159 -0.000016815 12 1 0.000509182 -0.000327926 -0.000038748 13 6 0.000219831 -0.000055660 -0.000214169 14 1 0.000088731 0.000167965 0.000027214 15 1 -0.000134689 0.000000662 0.000203217 16 1 0.000120728 -0.000080154 0.000007341 17 6 0.000549313 -0.000146403 0.000155822 18 1 0.000115473 0.000137235 0.000096561 19 1 -0.000218694 -0.000344650 -0.000082822 20 1 -0.000254551 0.000163399 -0.000255619 21 6 -0.000110214 0.000113098 0.000052705 22 1 0.000024155 -0.000337853 0.000267625 23 1 0.000025714 -0.000083798 -0.000260509 24 1 -0.000034975 0.000032950 0.000144499 25 6 -0.000104081 -0.000108168 0.000227681 26 1 -0.000018704 0.000083429 -0.000055585 27 1 0.000091738 -0.000056490 -0.000036669 28 6 0.000163355 0.000302642 0.000870880 29 1 -0.000115505 -0.000021112 -0.000079213 30 1 0.000013731 -0.000224374 -0.000048371 31 6 0.000134221 -0.000032528 -0.000234380 32 1 0.000080112 -0.000000483 -0.000034373 33 6 -0.000094121 0.000031518 -0.001100731 34 6 -0.001491082 0.000112928 0.001538446 35 1 0.000609617 -0.000059277 -0.000967631 36 1 -0.000268443 -0.000060905 -0.000183438 37 1 0.000926575 0.000362499 -0.000018855 38 6 -0.000115550 -0.000206953 0.000136486 39 1 -0.000182489 -0.000008742 -0.000051367 40 1 -0.000030741 0.000231604 -0.000118922 41 6 -0.000187123 0.000354498 -0.000091977 42 1 0.000006588 0.000125110 0.000079405 43 1 -0.000014603 -0.000088868 0.000164652 44 6 0.000254310 -0.000138800 -0.000091818 45 6 0.000243726 -0.000257108 0.000042298 46 1 0.000004946 0.000013861 0.000030423 47 6 -0.000281113 -0.000239791 -0.000386501 48 1 -0.000015233 -0.000075940 -0.000031850 49 1 0.000347901 0.000222407 0.000384229 50 1 -0.000016469 0.000074418 0.000095439 51 6 -0.000096436 -0.000064625 0.000116412 52 1 -0.000103069 -0.000004175 -0.000151992 53 1 -0.000044367 0.000076821 0.000054227 54 17 -0.000945001 -0.000366806 -0.000009950 55 7 0.000854237 0.000771299 0.000008783 56 1 -0.000839558 -0.000307048 -0.000638306 57 1 -0.000264308 -0.000098187 0.000666135 58 1 0.000633047 -0.000349292 -0.000194329 59 1 -0.000371916 -0.000290041 0.000013256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538446 RMS 0.000356196 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 = 0.17575 NET REACTION COORDINATE UP TO THIS POINT = 45.34424 # 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 2.563992 1.152972 -0.567156 2 6 0 1.570623 -0.060592 -0.567635 3 6 0 1.619678 -0.972938 0.681993 4 6 0 1.490240 -0.135378 1.963049 5 6 0 2.543225 0.976653 2.000101 6 6 0 2.412780 1.881190 0.782027 7 1 0 0.594286 0.436754 -0.528300 8 1 0 0.511641 0.350126 2.000088 9 1 0 1.569262 -0.784789 2.843199 10 1 0 2.388440 1.558560 2.914161 11 1 0 3.554070 0.564546 2.078500 12 1 0 1.424663 2.358347 0.807047 13 6 0 2.139075 2.138884 -1.668051 14 1 0 2.681555 3.078783 -1.527289 15 1 0 2.369167 1.769440 -2.671672 16 1 0 1.068165 2.363012 -1.619184 17 6 0 4.030678 0.782199 -0.822187 18 1 0 4.158718 0.229212 -1.757324 19 1 0 4.612163 1.702776 -0.913823 20 1 0 4.483760 0.196864 -0.021587 21 6 0 2.854588 -1.874560 0.795869 22 1 0 2.696475 -2.643185 1.558812 23 1 0 3.129595 -2.376280 -0.134518 24 1 0 3.721948 -1.299780 1.113506 25 6 0 1.587230 -0.877502 -1.848989 26 1 0 1.466041 -0.248551 -2.732739 27 1 0 2.517517 -1.436480 -1.978282 28 6 0 0.365355 -1.878254 -1.875005 29 1 0 -0.541090 -1.268757 -1.888721 30 1 0 0.410706 -2.504962 -2.767342 31 6 0 0.277963 -1.975611 0.621817 32 1 0 0.404333 -2.674863 1.453823 33 6 0 0.487363 -2.647889 -0.641686 34 6 0 0.958249 -4.035855 -0.696370 35 1 0 1.561000 -4.251929 -1.583111 36 1 0 1.441823 -4.372166 0.220140 37 1 0 0.037463 -4.634010 -0.801206 38 6 0 -1.051053 -1.212083 0.769315 39 1 0 -1.110668 -0.856838 1.799986 40 1 0 -1.064047 -0.321279 0.138010 41 6 0 -2.315415 -2.030871 0.465001 42 1 0 -2.290660 -2.404400 -0.565622 43 1 0 -2.372697 -2.904724 1.123845 44 6 0 -3.519022 -1.132047 0.657049 45 6 0 -3.876820 -0.327003 -0.354794 46 1 0 -3.335473 -0.413064 -1.296282 47 6 0 -4.151247 -1.164553 2.016261 48 1 0 -4.665342 -2.119960 2.170905 49 1 0 -3.394020 -1.084291 2.804408 50 1 0 -4.876074 -0.367052 2.174887 51 6 0 -4.891814 0.757932 -0.335091 52 1 0 -5.539893 0.730855 -1.211539 53 1 0 -5.507635 0.767274 0.561280 54 17 0 -4.049203 2.365773 -0.402696 55 7 0 3.808526 5.173318 -0.297865 56 1 0 4.548158 5.378964 0.366646 57 1 0 4.111796 5.539951 -1.195289 58 1 0 3.001504 5.724796 -0.016449 59 1 0 3.139700 2.697584 0.814123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2685078 0.1580175 0.1196977 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2135.5091231857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000270 0.000010 0.000123 Rot= 1.000000 -0.000019 0.000002 0.000026 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98340904 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17309697D+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 0.000485135 0.000257031 0.000203937 2 6 0.000186089 -0.000954042 0.000378518 3 6 0.000193399 0.000436396 -0.000028373 4 6 -0.000757606 -0.000753432 0.000365238 5 6 0.000517121 0.000610265 -0.000388989 6 6 0.000182451 -0.001139814 0.000335686 7 1 -0.000326548 0.000163087 -0.000002564 8 1 0.000137886 -0.000143294 0.000046669 9 1 -0.000064087 0.000430495 -0.000433780 10 1 -0.000015711 -0.000034441 -0.000029893 11 1 0.000090080 -0.000024316 0.000003846 12 1 -0.000604562 0.000360244 0.000061502 13 6 0.000593320 0.000289454 0.000087242 14 1 -0.000276914 -0.000300702 -0.000099644 15 1 -0.000032085 0.000043795 -0.000062844 16 1 -0.000036377 0.000043672 -0.000000857 17 6 -0.000055237 -0.000221807 -0.000028232 18 1 -0.000056160 -0.000092151 -0.000040921 19 1 0.000182723 0.000290789 0.000010698 20 1 0.000029774 -0.000171579 0.000096545 21 6 -0.000134166 0.000000849 0.000069666 22 1 -0.000159871 0.000048269 -0.000167638 23 1 0.000024317 0.000059278 -0.000018896 24 1 0.000259645 0.000080710 0.000041366 25 6 0.000185622 0.000189780 -0.000217017 26 1 -0.000022675 -0.000097984 -0.000017737 27 1 -0.000125513 0.000068686 0.000066047 28 6 -0.000323826 -0.000030265 -0.001002089 29 1 0.000128485 -0.000078372 0.000073910 30 1 0.000026161 0.000267875 0.000155338 31 6 -0.000302490 0.000435424 0.000309001 32 1 -0.000028849 0.000040500 -0.000010842 33 6 0.000093449 0.000395429 0.000971767 34 6 0.001115019 -0.000030594 -0.001759327 35 1 -0.000283947 0.000138494 0.001011365 36 1 0.000210890 0.000050332 0.000383420 37 1 -0.001067901 -0.000644313 -0.000245577 38 6 0.000159470 0.000594757 -0.000062751 39 1 0.000111980 -0.000035311 -0.000055935 40 1 0.000109878 -0.000253311 0.000170495 41 6 0.000251009 -0.000210586 0.000195536 42 1 -0.000010166 -0.000140300 -0.000117806 43 1 0.000009569 -0.000043775 -0.000097879 44 6 -0.000373404 0.000117054 0.000072558 45 6 -0.000485339 0.000187703 0.000082149 46 1 0.000081430 0.000014161 -0.000107601 47 6 0.000303148 -0.000106342 0.000311409 48 1 0.000148777 0.000109021 0.000062372 49 1 -0.000264594 -0.000070632 -0.000271152 50 1 -0.000088289 0.000022171 -0.000067629 51 6 -0.000084842 -0.000348318 -0.000180460 52 1 0.000230329 0.000060428 0.000205751 53 1 0.000111224 -0.000005332 -0.000025567 54 17 -0.000987635 -0.000255157 -0.000053639 55 7 -0.000972075 0.001841978 0.000033734 56 1 -0.000579850 -0.000129905 -0.000831271 57 1 -0.000070564 -0.000326582 0.001284484 58 1 0.001998281 -0.001379758 -0.000641275 59 1 0.000434620 0.000374285 -0.000022060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998281 RMS 0.000438566 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 = 0.17470 NET REACTION COORDINATE UP TO THIS POINT = 45.51894 # 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 2.568096 1.152968 -0.565600 2 6 0 1.572197 -0.061354 -0.566266 3 6 0 1.621011 -0.971901 0.682114 4 6 0 1.491135 -0.135354 1.963343 5 6 0 2.545628 0.977538 2.000485 6 6 0 2.416044 1.880368 0.783390 7 1 0 0.596569 0.438864 -0.526192 8 1 0 0.513511 0.350502 2.001299 9 1 0 1.571406 -0.782333 2.842537 10 1 0 2.389408 1.557488 2.915092 11 1 0 3.556191 0.565381 2.080651 12 1 0 1.427910 2.361921 0.808054 13 6 0 2.145762 2.139465 -1.667458 14 1 0 2.687108 3.078672 -1.526521 15 1 0 2.376918 1.770350 -2.670861 16 1 0 1.074624 2.364417 -1.620417 17 6 0 4.034469 0.779545 -0.819893 18 1 0 4.162064 0.223270 -1.753175 19 1 0 4.617999 1.699192 -0.913605 20 1 0 4.486281 0.194619 -0.018095 21 6 0 2.855724 -1.874384 0.795387 22 1 0 2.693771 -2.644034 1.555298 23 1 0 3.131995 -2.374447 -0.135308 24 1 0 3.724406 -1.302639 1.114425 25 6 0 1.587330 -0.876088 -1.848979 26 1 0 1.467032 -0.246833 -2.732470 27 1 0 2.516581 -1.436209 -1.977661 28 6 0 0.363700 -1.875354 -1.876002 29 1 0 -0.541371 -1.264291 -1.887550 30 1 0 0.408487 -2.500149 -2.768662 31 6 0 0.277093 -1.972980 0.621999 32 1 0 0.402403 -2.673830 1.452851 33 6 0 0.486565 -2.645206 -0.641135 34 6 0 0.957343 -4.034454 -0.700927 35 1 0 1.557899 -4.249062 -1.584795 36 1 0 1.443382 -4.370130 0.215886 37 1 0 0.032105 -4.631915 -0.802637 38 6 0 -1.052206 -1.209875 0.770206 39 1 0 -1.111431 -0.856505 1.801190 40 1 0 -1.065088 -0.319435 0.139935 41 6 0 -2.316020 -2.030854 0.465905 42 1 0 -2.291168 -2.404738 -0.564920 43 1 0 -2.372925 -2.905172 1.123516 44 6 0 -3.522299 -1.133546 0.657525 45 6 0 -3.881890 -0.329735 -0.354972 46 1 0 -3.340474 -0.415577 -1.296631 47 6 0 -4.151654 -1.164427 2.017505 48 1 0 -4.662455 -2.120639 2.177081 49 1 0 -3.393366 -1.080028 2.803388 50 1 0 -4.879384 -0.368263 2.173861 51 6 0 -4.896716 0.753882 -0.335472 52 1 0 -5.544148 0.726905 -1.211509 53 1 0 -5.512329 0.762492 0.560851 54 17 0 -4.056722 2.363272 -0.403356 55 7 0 3.818374 5.175823 -0.301411 56 1 0 4.563049 5.377318 0.357093 57 1 0 4.115294 5.548760 -1.196846 58 1 0 3.014316 5.720440 -0.012361 59 1 0 3.146651 2.695740 0.815344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2686536 0.1576563 0.1195318 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.9588314767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000334 0.000072 0.000032 Rot= 1.000000 -0.000004 -0.000008 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98345897 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17265344D+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 0.000041566 -0.000359550 -0.000177500 2 6 0.000132318 0.000814703 -0.000335391 3 6 0.000185073 -0.000034744 0.000207843 4 6 0.000285293 0.000415178 -0.000476823 5 6 -0.000160361 -0.000541592 0.000140426 6 6 0.000291675 0.000995676 -0.000098592 7 1 0.000005319 -0.000050178 -0.000068564 8 1 -0.000248109 0.000043325 -0.000035038 9 1 -0.000026071 -0.000501819 0.000524280 10 1 -0.000020499 0.000275026 0.000084234 11 1 0.000121829 -0.000145949 -0.000089990 12 1 0.000468190 -0.000267987 -0.000028359 13 6 -0.000156288 -0.000346995 0.000154630 14 1 0.000216208 0.000271978 0.000094285 15 1 0.000001858 -0.000053497 -0.000070374 16 1 0.000109366 -0.000061762 0.000003696 17 6 0.000074598 -0.000154680 0.000138258 18 1 -0.000129883 0.000035686 -0.000093186 19 1 -0.000005037 0.000017538 0.000039072 20 1 0.000028726 -0.000027281 0.000099045 21 6 -0.000426763 0.000041547 -0.000171415 22 1 0.000018735 -0.000324397 0.000254036 23 1 -0.000120382 -0.000018094 -0.000190453 24 1 0.000140041 0.000271970 0.000269111 25 6 -0.000056696 0.000015670 0.000099269 26 1 0.000022215 0.000050107 0.000007616 27 1 0.000070344 -0.000075787 -0.000084196 28 6 0.000041679 0.000271805 0.000517552 29 1 -0.000032970 -0.000010358 -0.000064038 30 1 -0.000032471 -0.000163512 -0.000148676 31 6 -0.000152818 -0.000292431 0.000318348 32 1 0.000075821 0.000148204 0.000107534 33 6 0.000031394 0.000053618 -0.000965152 34 6 -0.001447716 0.000233625 0.001646481 35 1 0.000814153 -0.000275250 -0.001104094 36 1 -0.000224967 -0.000021161 -0.000244366 37 1 0.000656664 0.000260578 -0.000110699 38 6 0.000162260 -0.000234231 0.000054812 39 1 0.000065562 0.000122925 0.000118038 40 1 -0.000040694 0.000217465 -0.000159060 41 6 -0.000109548 0.000347356 -0.000284095 42 1 0.000046743 0.000029535 0.000020604 43 1 0.000101842 -0.000134302 0.000185336 44 6 0.000339120 -0.000045943 -0.000286819 45 6 0.000214259 -0.000292100 0.000089872 46 1 0.000035745 -0.000049116 -0.000011048 47 6 -0.000363449 0.000192782 0.000236488 48 1 0.000076182 0.000014203 -0.000045812 49 1 -0.000058883 0.000108451 0.000026593 50 1 0.000238596 -0.000287470 0.000059279 51 6 -0.000282742 0.000056800 0.000122756 52 1 -0.000098191 -0.000011734 -0.000140686 53 1 -0.000005311 0.000045927 0.000041446 54 17 -0.000900622 -0.000294281 -0.000013204 55 7 0.001020739 -0.000374359 -0.000756151 56 1 -0.000199282 0.000005911 0.000031414 57 1 0.000078749 -0.000074514 0.000112595 58 1 -0.000542700 0.000432665 0.000461954 59 1 -0.000370410 -0.000265182 -0.000013124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646481 RMS 0.000327522 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 = 0.17420 NET REACTION COORDINATE UP TO THIS POINT = 45.69314 # 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 2.570781 1.151924 -0.564965 2 6 0 1.574037 -0.058506 -0.566251 3 6 0 1.621391 -0.970757 0.682865 4 6 0 1.490678 -0.135063 1.963975 5 6 0 2.547655 0.975671 2.001368 6 6 0 2.420477 1.881113 0.783913 7 1 0 0.598612 0.441758 -0.526241 8 1 0 0.513065 0.352169 1.999997 9 1 0 1.567498 -0.784093 2.844806 10 1 0 2.394435 1.559497 2.915250 11 1 0 3.557668 0.559967 2.079629 12 1 0 1.434014 2.363222 0.808840 13 6 0 2.149956 2.138740 -1.666340 14 1 0 2.691521 3.078620 -1.522326 15 1 0 2.385225 1.771093 -2.669680 16 1 0 1.079335 2.361678 -1.622084 17 6 0 4.036770 0.776888 -0.817900 18 1 0 4.161527 0.222160 -1.752738 19 1 0 4.622589 1.696224 -0.908739 20 1 0 4.487636 0.188925 -0.016348 21 6 0 2.854994 -1.873459 0.795553 22 1 0 2.694400 -2.644359 1.555430 23 1 0 3.130036 -2.372221 -0.136094 24 1 0 3.724116 -1.301045 1.115624 25 6 0 1.587967 -0.874446 -1.848641 26 1 0 1.469285 -0.244266 -2.731577 27 1 0 2.516096 -1.436591 -1.978009 28 6 0 0.362281 -1.871245 -1.875927 29 1 0 -0.541464 -1.258192 -1.885706 30 1 0 0.404194 -2.494584 -2.770109 31 6 0 0.277312 -1.972685 0.622669 32 1 0 0.402040 -2.673012 1.454242 33 6 0 0.485047 -2.643363 -0.642960 34 6 0 0.954322 -4.032469 -0.702165 35 1 0 1.552354 -4.251584 -1.592177 36 1 0 1.442644 -4.369576 0.211085 37 1 0 0.031208 -4.628465 -0.801148 38 6 0 -1.051294 -1.208589 0.770273 39 1 0 -1.110014 -0.853162 1.801085 40 1 0 -1.065369 -0.318119 0.138527 41 6 0 -2.315314 -2.029899 0.466326 42 1 0 -2.290201 -2.404915 -0.564131 43 1 0 -2.369581 -2.904345 1.125945 44 6 0 -3.522220 -1.134287 0.657487 45 6 0 -3.883620 -0.331780 -0.355311 46 1 0 -3.343171 -0.417926 -1.297466 47 6 0 -4.151528 -1.164056 2.018266 48 1 0 -4.644157 -2.128401 2.187826 49 1 0 -3.393586 -1.056277 2.802897 50 1 0 -4.893421 -0.379652 2.168445 51 6 0 -4.901210 0.750443 -0.336350 52 1 0 -5.548457 0.721677 -1.213017 53 1 0 -5.517470 0.757941 0.559628 54 17 0 -4.063203 2.360957 -0.403856 55 7 0 3.824895 5.175969 -0.305498 56 1 0 4.583402 5.361328 0.344169 57 1 0 4.107339 5.567145 -1.199628 58 1 0 3.027157 5.720657 0.013574 59 1 0 3.151575 2.694594 0.816140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2688448 0.1574155 0.1194415 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.6890440555 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000287 0.000060 0.000098 Rot= 1.000000 -0.000025 -0.000006 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) = -1298.98347584 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 0.17181679D+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 0.000484904 0.000522791 0.000307952 2 6 -0.000268465 -0.000747492 0.000294533 3 6 -0.000256902 -0.000056601 -0.000096124 4 6 0.000093576 0.000159773 0.000562042 5 6 0.000195771 0.000417472 0.000247080 6 6 0.000145690 -0.000891598 0.000172280 7 1 -0.000065725 0.000024108 -0.000042443 8 1 0.000116954 -0.000016565 0.000019632 9 1 0.000017219 0.000443110 -0.000607415 10 1 0.000036131 -0.000458251 -0.000261083 11 1 -0.000306100 0.000175039 0.000051204 12 1 -0.000231843 0.000092529 -0.000003307 13 6 0.001133553 0.000223887 -0.000183256 14 1 -0.000251886 -0.000188581 -0.000099889 15 1 -0.000111867 0.000019291 0.000068677 16 1 -0.000477372 0.000175725 0.000026907 17 6 0.000471342 -0.000274495 0.000289891 18 1 0.000197427 0.000124374 0.000071805 19 1 -0.000292306 -0.000404166 -0.000080016 20 1 -0.000300996 0.000320662 -0.000492430 21 6 0.000289061 0.000057964 0.000348690 22 1 -0.000048608 -0.000025745 -0.000058739 23 1 0.000052709 -0.000068541 -0.000156623 24 1 -0.000323140 -0.000222043 -0.000035246 25 6 0.000033361 0.000100943 0.000088250 26 1 -0.000051851 -0.000005439 -0.000130914 27 1 -0.000002216 0.000024941 0.000009947 28 6 -0.000049820 0.000254936 0.000111525 29 1 -0.000033064 -0.000027539 -0.000013139 30 1 0.000053736 -0.000080623 0.000024538 31 6 -0.000107364 0.000214094 -0.000566949 32 1 0.000129873 0.000075873 -0.000183610 33 6 0.000197996 0.000337966 0.000423007 34 6 0.001035364 0.000169365 -0.001972188 35 1 -0.000612047 0.000522706 0.001309620 36 1 0.000255853 -0.000083359 0.000678786 37 1 -0.000932608 -0.000611169 -0.000189222 38 6 -0.000149262 0.000385599 -0.000073177 39 1 -0.000020188 -0.000080288 -0.000175066 40 1 0.000153441 -0.000233387 0.000159274 41 6 0.000276682 -0.000323981 0.000459888 42 1 0.000064349 0.000039952 0.000055577 43 1 -0.000066105 0.000395643 -0.000335588 44 6 -0.000227543 0.000064718 0.000132464 45 6 -0.000205808 -0.000054223 -0.000003137 46 1 0.000066240 0.000002305 -0.000021530 47 6 0.000202247 0.000244078 0.000473315 48 1 0.000204212 0.000262364 -0.000094083 49 1 -0.000441912 -0.000126626 -0.000284634 50 1 0.000296123 -0.000399937 -0.000100315 51 6 -0.000064353 -0.000259944 -0.000080512 52 1 0.000121941 0.000043969 0.000071780 53 1 0.000073456 0.000062381 0.000008747 54 17 -0.001000136 -0.000357485 -0.000020271 55 7 -0.000398381 0.001916985 0.000311104 56 1 -0.000941557 -0.000208868 -0.000861023 57 1 -0.000445831 -0.000422753 0.001363893 58 1 0.002134564 -0.001315838 -0.000956971 59 1 0.000151481 0.000069996 0.000036491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134564 RMS 0.000449093 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 = 0.17939 NET REACTION COORDINATE UP TO THIS POINT = 45.87253 # 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 2.573597 1.151832 -0.563700 2 6 0 1.574108 -0.059116 -0.565476 3 6 0 1.619812 -0.971352 0.682968 4 6 0 1.492530 -0.133328 1.964233 5 6 0 2.548324 0.976241 2.002824 6 6 0 2.422172 1.879435 0.785239 7 1 0 0.599560 0.442722 -0.525840 8 1 0 0.515542 0.354879 2.001614 9 1 0 1.570769 -0.781730 2.842865 10 1 0 2.393319 1.556353 2.917118 11 1 0 3.557627 0.562555 2.083124 12 1 0 1.435667 2.362042 0.808759 13 6 0 2.155520 2.139428 -1.666125 14 1 0 2.697087 3.078467 -1.522360 15 1 0 2.390161 1.770759 -2.669007 16 1 0 1.083736 2.365637 -1.623138 17 6 0 4.038809 0.774731 -0.816566 18 1 0 4.165609 0.219735 -1.750663 19 1 0 4.623186 1.692802 -0.909510 20 1 0 4.488937 0.189984 -0.015071 21 6 0 2.853205 -1.875625 0.796755 22 1 0 2.690263 -2.647539 1.554573 23 1 0 3.130537 -2.373245 -0.134986 24 1 0 3.720056 -1.305191 1.120850 25 6 0 1.588254 -0.872845 -1.848565 26 1 0 1.469527 -0.242165 -2.731584 27 1 0 2.516107 -1.435596 -1.978402 28 6 0 0.361660 -1.868434 -1.876389 29 1 0 -0.541700 -1.254499 -1.886047 30 1 0 0.403013 -2.492030 -2.770687 31 6 0 0.277411 -1.970307 0.619821 32 1 0 0.402144 -2.672490 1.450090 33 6 0 0.484727 -2.640853 -0.644524 34 6 0 0.953245 -4.030582 -0.704861 35 1 0 1.548524 -4.245985 -1.592023 36 1 0 1.443818 -4.366155 0.209852 37 1 0 0.027540 -4.627191 -0.800336 38 6 0 -1.051035 -1.206735 0.769636 39 1 0 -1.107365 -0.851568 1.800254 40 1 0 -1.064497 -0.317328 0.137800 41 6 0 -2.314127 -2.028194 0.467590 42 1 0 -2.288856 -2.402139 -0.563079 43 1 0 -2.369507 -2.901913 1.125274 44 6 0 -3.522571 -1.134456 0.658718 45 6 0 -3.886054 -0.334083 -0.355107 46 1 0 -3.345197 -0.420602 -1.297241 47 6 0 -4.149498 -1.162996 2.020084 48 1 0 -4.619694 -2.137484 2.201497 49 1 0 -3.392958 -1.028837 2.802455 50 1 0 -4.909495 -0.393442 2.161139 51 6 0 -4.905148 0.746626 -0.337319 52 1 0 -5.551173 0.716735 -1.214813 53 1 0 -5.522132 0.754091 0.558019 54 17 0 -4.070156 2.358552 -0.404235 55 7 0 3.833182 5.176715 -0.307716 56 1 0 4.593412 5.358119 0.338866 57 1 0 4.113344 5.568070 -1.199727 58 1 0 3.040700 5.720324 0.011727 59 1 0 3.153667 2.692743 0.818621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2690063 0.1571821 0.1193566 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.6763507740 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000291 0.000076 0.000023 Rot= 1.000000 0.000015 -0.000002 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) = -1298.98351433 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17212169D+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 -0.000198882 -0.000303883 -0.000075275 2 6 0.000465823 0.000359511 -0.000031220 3 6 0.000572688 0.000415402 -0.000010815 4 6 -0.000611665 -0.000330179 -0.000438392 5 6 0.000107530 -0.000153192 -0.000367070 6 6 0.000287471 0.000374743 0.000021456 7 1 -0.000082776 0.000085471 -0.000035353 8 1 -0.000031250 -0.000126606 0.000021282 9 1 -0.000105936 -0.000333538 0.000504605 10 1 -0.000105602 0.000404950 0.000248014 11 1 0.000488155 -0.000322666 -0.000016067 12 1 -0.000096721 0.000072157 -0.000004530 13 6 -0.000467909 0.000009746 0.000154130 14 1 0.000147563 0.000142860 0.000007934 15 1 -0.000027146 -0.000012623 -0.000012232 16 1 0.000546032 -0.000192096 0.000028451 17 6 -0.000321645 -0.000122223 -0.000320616 18 1 -0.000065307 -0.000092402 -0.000030719 19 1 0.000378647 0.000546248 -0.000046696 20 1 0.000250698 -0.000517897 0.000518718 21 6 -0.000653911 -0.000102817 -0.000109091 22 1 -0.000154776 -0.000208811 0.000098959 23 1 0.000029001 0.000033986 -0.000119660 24 1 0.000642929 0.000422377 0.000159816 25 6 0.000051704 0.000028915 -0.000164789 26 1 0.000010279 -0.000087472 0.000112315 27 1 -0.000075255 0.000053681 0.000020692 28 6 -0.000167514 0.000037866 -0.000488548 29 1 0.000083534 -0.000093263 0.000009115 30 1 0.000030680 0.000086908 0.000058226 31 6 -0.000205706 -0.000135246 0.001030499 32 1 -0.000019532 0.000193463 -0.000106037 33 6 -0.000001223 -0.000138342 -0.000266812 34 6 -0.001068718 0.000327608 0.001430729 35 1 0.000864344 -0.000411405 -0.001081805 36 1 -0.000268635 0.000102658 -0.000361498 37 1 0.000314504 0.000081342 -0.000177687 38 6 0.000228018 0.000098087 0.000136715 39 1 -0.000044354 0.000047477 0.000034899 40 1 -0.000052707 0.000246966 -0.000099158 41 6 -0.000177131 0.000360212 -0.000362849 42 1 -0.000018286 -0.000074451 -0.000062930 43 1 0.000135714 -0.000436306 0.000361044 44 6 -0.000049853 0.000135130 -0.000175034 45 6 -0.000074155 -0.000089558 -0.000011708 46 1 -0.000050468 0.000020797 0.000078386 47 6 -0.000330623 0.000000762 0.000745521 48 1 0.000386418 0.000928649 -0.000197363 49 1 -0.000610121 -0.000134175 -0.000346250 50 1 0.000653744 -0.000776122 0.000005162 51 6 -0.000085099 -0.000211862 -0.000169271 52 1 0.000073952 0.000030250 0.000088107 53 1 0.000006807 -0.000014924 0.000049666 54 17 -0.000909298 -0.000301887 -0.000037048 55 7 0.001270703 -0.000774915 -0.000080997 56 1 -0.000174929 -0.000061401 -0.000018289 57 1 0.000235586 0.000151796 -0.000591561 58 1 -0.000989219 0.000648631 0.000546428 59 1 0.000033825 0.000111612 -0.000053499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430729 RMS 0.000360621 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 = 0.17190 NET REACTION COORDINATE UP TO THIS POINT = 46.04443 # 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 2.576395 1.152388 -0.563360 2 6 0 1.577120 -0.056972 -0.565219 3 6 0 1.622424 -0.969426 0.683145 4 6 0 1.491034 -0.134948 1.964635 5 6 0 2.550583 0.974441 2.003249 6 6 0 2.426359 1.880116 0.786106 7 1 0 0.602706 0.445984 -0.525209 8 1 0 0.514339 0.352752 2.000230 9 1 0 1.566880 -0.783275 2.845340 10 1 0 2.396833 1.557180 2.917418 11 1 0 3.560072 0.556505 2.083121 12 1 0 1.440405 2.364744 0.809635 13 6 0 2.159393 2.140442 -1.665092 14 1 0 2.705891 3.077930 -1.524329 15 1 0 2.390073 1.768891 -2.668045 16 1 0 1.089778 2.369453 -1.618795 17 6 0 4.041709 0.772562 -0.815601 18 1 0 4.167182 0.216148 -1.749109 19 1 0 4.630680 1.689951 -0.908321 20 1 0 4.489787 0.183502 -0.013063 21 6 0 2.854454 -1.875072 0.796886 22 1 0 2.688582 -2.648577 1.552509 23 1 0 3.132932 -2.370633 -0.135687 24 1 0 3.723728 -1.305180 1.121818 25 6 0 1.589260 -0.871726 -1.848224 26 1 0 1.472342 -0.241450 -2.731315 27 1 0 2.515955 -1.436072 -1.977119 28 6 0 0.360847 -1.865571 -1.877167 29 1 0 -0.541267 -1.250350 -1.886707 30 1 0 0.402547 -2.488540 -2.771578 31 6 0 0.276612 -1.968815 0.621472 32 1 0 0.400663 -2.671522 1.450681 33 6 0 0.483117 -2.638582 -0.644832 34 6 0 0.950417 -4.028156 -0.706645 35 1 0 1.545119 -4.247400 -1.597468 36 1 0 1.441355 -4.365533 0.205304 37 1 0 0.025279 -4.623404 -0.801497 38 6 0 -1.051693 -1.204495 0.770040 39 1 0 -1.109643 -0.849225 1.800666 40 1 0 -1.065471 -0.314529 0.138299 41 6 0 -2.314933 -2.027757 0.467778 42 1 0 -2.289859 -2.403304 -0.562515 43 1 0 -2.366894 -2.901940 1.127949 44 6 0 -3.524018 -1.135174 0.658606 45 6 0 -3.889723 -0.336964 -0.356177 46 1 0 -3.351642 -0.425470 -1.298936 47 6 0 -4.147263 -1.161032 2.021668 48 1 0 -4.598627 -2.140013 2.215332 49 1 0 -3.392902 -1.003012 2.801595 50 1 0 -4.920272 -0.405108 2.155744 51 6 0 -4.909295 0.742725 -0.338847 52 1 0 -5.554428 0.712902 -1.216445 53 1 0 -5.527074 0.748912 0.556145 54 17 0 -4.076969 2.356141 -0.404600 55 7 0 3.839743 5.175487 -0.310324 56 1 0 4.607740 5.348510 0.328953 57 1 0 4.109553 5.578410 -1.202109 58 1 0 3.051077 5.717770 0.028606 59 1 0 3.159563 2.692224 0.819891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692060 0.1569116 0.1192554 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.2169353277 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000304 0.000013 0.000062 Rot= 1.000000 -0.000009 -0.000009 0.000027 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98354525 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16991454D+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 0.000703425 -0.000001039 0.000167818 2 6 -0.000445530 -0.000047898 0.000027053 3 6 -0.000315052 -0.000477404 0.000000248 4 6 0.000898479 0.000520165 0.000319798 5 6 0.000055212 -0.000138097 0.000312953 6 6 0.000128352 -0.000200236 0.000054389 7 1 0.000035874 -0.000102764 -0.000017654 8 1 -0.000163178 0.000264974 -0.000000953 9 1 0.000032547 0.000118240 -0.000395135 10 1 0.000059712 -0.000252264 -0.000182643 11 1 -0.000607746 0.000288540 -0.000023698 12 1 0.000131599 -0.000072501 0.000063343 13 6 0.000725142 0.000075334 -0.000105978 14 1 -0.000181165 -0.000229214 -0.000008210 15 1 -0.000084950 0.000118246 0.000052719 16 1 -0.000290389 0.000101185 -0.000014934 17 6 0.000578529 -0.000126503 0.000524000 18 1 -0.000048599 0.000058827 -0.000096952 19 1 -0.000364482 -0.000504642 0.000115140 20 1 -0.000269152 0.000502319 -0.000514763 21 6 0.000298327 0.000364186 0.000039941 22 1 0.000075260 -0.000102646 0.000128064 23 1 -0.000107624 -0.000025484 -0.000097669 24 1 -0.000480525 -0.000329580 0.000049930 25 6 -0.000018714 0.000011746 0.000067503 26 1 -0.000008114 0.000067457 -0.000070014 27 1 0.000069270 -0.000042255 -0.000047650 28 6 0.000154737 0.000259096 0.000239535 29 1 -0.000092352 -0.000012404 -0.000029781 30 1 -0.000019063 -0.000033606 -0.000015179 31 6 -0.000047691 -0.000025454 -0.000784531 32 1 0.000112448 0.000068485 0.000136264 33 6 0.000022725 0.000421362 0.000065776 34 6 0.000357724 0.000001474 -0.001102319 35 1 -0.000291219 0.000351466 0.000721893 36 1 0.000216964 -0.000140238 0.000593196 37 1 -0.000428550 -0.000297353 -0.000187110 38 6 0.000002069 0.000041494 0.000028338 39 1 -0.000016889 -0.000016250 -0.000035987 40 1 0.000014956 -0.000017203 -0.000037670 41 6 0.000361768 -0.000236535 0.000300925 42 1 0.000081362 0.000020151 0.000054837 43 1 -0.000041182 0.000412254 -0.000335503 44 6 0.000054355 -0.000009482 -0.000003945 45 6 -0.000186662 -0.000245380 0.000281863 46 1 0.000257138 -0.000034267 -0.000266423 47 6 0.000331571 0.000633321 0.000547868 48 1 -0.000036520 -0.000113485 -0.000122782 49 1 -0.000418806 -0.000217184 -0.000375019 50 1 0.000062140 -0.000129216 0.000084094 51 6 -0.000268596 -0.000049051 0.000209492 52 1 -0.000096311 -0.000026427 -0.000143743 53 1 0.000062750 0.000034986 -0.000028021 54 17 -0.000843766 -0.000337612 -0.000009121 55 7 -0.000307144 0.000761192 -0.000315260 56 1 0.000182327 -0.000060705 0.000045706 57 1 -0.000241325 -0.000234847 0.000622403 58 1 0.000711256 -0.000503943 -0.000493093 59 1 -0.000056722 -0.000103329 0.000006651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102319 RMS 0.000296148 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 = 0.17453 NET REACTION COORDINATE UP TO THIS POINT = 46.21897 # 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 2.580459 1.150851 -0.561647 2 6 0 1.576873 -0.056521 -0.564658 3 6 0 1.620759 -0.969461 0.683346 4 6 0 1.493996 -0.131961 1.964938 5 6 0 2.552873 0.974882 2.004856 6 6 0 2.430456 1.879332 0.787336 7 1 0 0.603335 0.447615 -0.525020 8 1 0 0.517709 0.358478 2.001828 9 1 0 1.569618 -0.782492 2.843558 10 1 0 2.398927 1.556587 2.918906 11 1 0 3.561044 0.557924 2.085222 12 1 0 1.445522 2.364978 0.810852 13 6 0 2.165100 2.140298 -1.663225 14 1 0 2.713051 3.076433 -1.522114 15 1 0 2.392691 1.769131 -2.666746 16 1 0 1.095644 2.372720 -1.616069 17 6 0 4.044436 0.769612 -0.814118 18 1 0 4.168396 0.217474 -1.750599 19 1 0 4.632466 1.686334 -0.903223 20 1 0 4.492519 0.179879 -0.014395 21 6 0 2.852567 -1.875243 0.797422 22 1 0 2.686908 -2.650974 1.551401 23 1 0 3.132145 -2.368484 -0.135875 24 1 0 3.719177 -1.307416 1.127546 25 6 0 1.589556 -0.870199 -1.848139 26 1 0 1.473418 -0.238705 -2.730786 27 1 0 2.515864 -1.435565 -1.977499 28 6 0 0.359955 -1.862314 -1.877667 29 1 0 -0.541734 -1.246053 -1.886197 30 1 0 0.399850 -2.484095 -2.772990 31 6 0 0.276672 -1.967297 0.619333 32 1 0 0.400363 -2.669747 1.449240 33 6 0 0.482288 -2.636526 -0.646679 34 6 0 0.948021 -4.027130 -0.709567 35 1 0 1.539759 -4.244966 -1.599763 36 1 0 1.441806 -4.363501 0.202754 37 1 0 0.021378 -4.622035 -0.800995 38 6 0 -1.050304 -1.202418 0.769936 39 1 0 -1.107347 -0.846837 1.800408 40 1 0 -1.064805 -0.312908 0.137357 41 6 0 -2.312588 -2.025444 0.469091 42 1 0 -2.287390 -2.400991 -0.561115 43 1 0 -2.365096 -2.898774 1.128249 44 6 0 -3.523167 -1.134466 0.659761 45 6 0 -3.891696 -0.339066 -0.356204 46 1 0 -3.351879 -0.427059 -1.299017 47 6 0 -4.147672 -1.159885 2.023002 48 1 0 -4.599485 -2.139077 2.213728 49 1 0 -3.395741 -1.005629 2.802701 50 1 0 -4.919872 -0.404793 2.159273 51 6 0 -4.914780 0.738272 -0.339833 52 1 0 -5.559550 0.705795 -1.218350 53 1 0 -5.533050 0.743444 0.554754 54 17 0 -4.085303 2.352983 -0.405375 55 7 0 3.847660 5.176375 -0.313144 56 1 0 4.628638 5.338052 0.316263 57 1 0 4.105736 5.583381 -1.205409 58 1 0 3.066797 5.718747 0.040245 59 1 0 3.164332 2.690308 0.821009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2694101 0.1566263 0.1191464 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2134.0947528482 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000293 0.000078 0.000049 Rot= 1.000000 -0.000010 -0.000008 0.000033 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98358322 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16959584D+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 -0.000443657 0.000082329 0.000055402 2 6 0.000519391 0.000081977 0.000019178 3 6 0.000307754 0.000368121 0.000055152 4 6 -0.000748593 -0.000555249 0.000039722 5 6 0.000165958 0.000152154 -0.000201585 6 6 0.000205919 -0.000112254 0.000048679 7 1 0.000027955 0.000069100 -0.000032010 8 1 0.000182670 -0.000211325 0.000015019 9 1 -0.000103391 0.000168013 0.000024560 10 1 -0.000042772 0.000081809 0.000071333 11 1 0.000356450 -0.000206810 0.000059176 12 1 -0.000126627 0.000068044 -0.000062238 13 6 0.000072715 0.000100173 0.000095646 14 1 0.000030143 -0.000019565 -0.000047913 15 1 0.000091927 0.000030625 -0.000048258 16 1 0.000045281 -0.000055488 0.000043770 17 6 -0.000065735 -0.000184068 -0.000317770 18 1 0.000097180 0.000013111 0.000135575 19 1 0.000190034 0.000243274 -0.000106167 20 1 0.000059240 -0.000333376 0.000230776 21 6 -0.000464565 -0.000357865 0.000131896 22 1 -0.000167726 0.000003560 -0.000108092 23 1 0.000084747 -0.000046256 -0.000133174 24 1 0.000501342 0.000337782 0.000056135 25 6 -0.000000191 0.000134680 -0.000057007 26 1 -0.000009959 -0.000084999 0.000032359 27 1 -0.000069507 0.000061840 0.000015958 28 6 -0.000074250 0.000207215 -0.000158006 29 1 0.000059581 -0.000049488 0.000016508 30 1 0.000030866 -0.000062277 -0.000012749 31 6 0.000137584 0.000134418 0.000589829 32 1 0.000049528 0.000013752 -0.000110316 33 6 -0.000045080 -0.000109021 -0.000190866 34 6 -0.000486206 0.000342457 0.000841058 35 1 0.000492307 -0.000125803 -0.000535137 36 1 -0.000193016 0.000013063 -0.000143615 37 1 0.000046729 -0.000044729 -0.000158961 38 6 -0.000124125 0.000385758 -0.000100644 39 1 0.000094391 0.000034765 0.000008346 40 1 0.000014955 -0.000023735 0.000073810 41 6 -0.000292085 0.000178268 -0.000124876 42 1 -0.000003433 -0.000015079 -0.000019027 43 1 0.000054070 -0.000249207 0.000187999 44 6 -0.000212925 0.000261243 0.000100475 45 6 -0.000032595 -0.000078981 -0.000047464 46 1 -0.000163202 0.000056370 0.000160368 47 6 0.000047208 -0.000351475 -0.000650747 48 1 -0.000189631 -0.000217243 -0.000033388 49 1 0.000715164 0.000066645 0.000607954 50 1 -0.000312689 0.000336473 -0.000106195 51 6 -0.000052521 -0.000347004 -0.000196781 52 1 0.000147590 0.000054914 0.000177915 53 1 0.000059673 -0.000016393 0.000000997 54 17 -0.000921245 -0.000281113 -0.000055612 55 7 0.001374536 -0.000018255 0.000805324 56 1 -0.001356912 -0.000095425 -0.000919191 57 1 0.000064715 0.000070593 -0.000098111 58 1 0.000266542 -0.000004056 0.000072679 59 1 0.000108493 0.000104014 0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374536 RMS 0.000286041 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 = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 46.39608 # 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 2.582735 1.151418 -0.560976 2 6 0 1.580387 -0.054310 -0.563860 3 6 0 1.621906 -0.968341 0.684291 4 6 0 1.492931 -0.132698 1.965939 5 6 0 2.554974 0.973716 2.005681 6 6 0 2.434962 1.879514 0.788508 7 1 0 0.607304 0.451374 -0.524055 8 1 0 0.517560 0.356848 2.001657 9 1 0 1.567664 -0.780728 2.845668 10 1 0 2.401573 1.556375 2.919675 11 1 0 3.563330 0.553392 2.087462 12 1 0 1.450918 2.367511 0.811753 13 6 0 2.169808 2.141702 -1.662115 14 1 0 2.719557 3.077299 -1.519729 15 1 0 2.400400 1.771720 -2.665636 16 1 0 1.100408 2.374969 -1.616476 17 6 0 4.046825 0.767476 -0.813201 18 1 0 4.171369 0.216886 -1.750207 19 1 0 4.637915 1.683285 -0.899973 20 1 0 4.492808 0.173168 -0.013784 21 6 0 2.851979 -1.877235 0.798297 22 1 0 2.681722 -2.653635 1.549796 23 1 0 3.132575 -2.369329 -0.135700 24 1 0 3.720980 -1.310627 1.129139 25 6 0 1.590707 -0.867806 -1.847548 26 1 0 1.475377 -0.236233 -2.730173 27 1 0 2.515910 -1.434651 -1.977557 28 6 0 0.359544 -1.858134 -1.877733 29 1 0 -0.541194 -1.240483 -1.885625 30 1 0 0.398703 -2.479471 -2.773698 31 6 0 0.277339 -1.963937 0.619278 32 1 0 0.400631 -2.667978 1.447559 33 6 0 0.480920 -2.633354 -0.647998 34 6 0 0.945236 -4.023932 -0.710259 35 1 0 1.536066 -4.244026 -1.603535 36 1 0 1.438939 -4.361404 0.200334 37 1 0 0.019185 -4.618155 -0.801008 38 6 0 -1.051052 -1.199802 0.769081 39 1 0 -1.105889 -0.842395 1.799171 40 1 0 -1.065598 -0.311525 0.135801 41 6 0 -2.313067 -2.024708 0.469660 42 1 0 -2.287838 -2.400872 -0.560306 43 1 0 -2.363483 -2.897916 1.130374 44 6 0 -3.523351 -1.134837 0.660300 45 6 0 -3.894390 -0.341488 -0.356427 46 1 0 -3.357924 -0.430365 -1.299947 47 6 0 -4.147110 -1.161384 2.023295 48 1 0 -4.614680 -2.133908 2.205851 49 1 0 -3.393348 -1.024121 2.805560 50 1 0 -4.908426 -0.395821 2.163854 51 6 0 -4.919065 0.733756 -0.339830 52 1 0 -5.564549 0.700227 -1.217388 53 1 0 -5.536811 0.737403 0.555176 54 17 0 -4.092844 2.350370 -0.405859 55 7 0 3.856699 5.174089 -0.317012 56 1 0 4.637965 5.351535 0.300290 57 1 0 4.101600 5.579718 -1.214310 58 1 0 3.075123 5.710013 0.042228 59 1 0 3.171156 2.688884 0.822942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2696824 0.1563448 0.1190425 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.8597547153 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000225 0.000020 -0.000066 Rot= 1.000000 0.000004 -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) = -1298.98361149 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17052756D+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 0.000862649 0.000098356 0.000167162 2 6 -0.000591877 -0.000238083 0.000188745 3 6 0.000099169 -0.000046265 -0.000252655 4 6 0.000938940 0.000372389 -0.000243346 5 6 0.000228482 -0.000257111 0.000222173 6 6 0.000157182 -0.000174184 0.000090287 7 1 0.000012142 -0.000138056 0.000004362 8 1 -0.000378063 0.000382935 -0.000005463 9 1 -0.000001644 -0.000297703 0.000164268 10 1 0.000019467 -0.000114088 -0.000083175 11 1 -0.000593339 0.000249422 -0.000090369 12 1 0.000000063 0.000012062 0.000039066 13 6 0.000425281 0.000483263 -0.000104536 14 1 -0.000263605 -0.000315459 -0.000006277 15 1 -0.000123342 -0.000003350 0.000061882 16 1 0.000108501 -0.000031086 -0.000029735 17 6 0.000411924 -0.000169029 0.000412430 18 1 -0.000026345 -0.000052687 -0.000073770 19 1 -0.000068642 -0.000142883 0.000030656 20 1 -0.000281111 0.000316905 -0.000379156 21 6 0.000250182 0.000531433 -0.000067837 22 1 0.000087022 -0.000151432 0.000192041 23 1 -0.000128263 0.000030037 0.000000514 24 1 -0.000353612 -0.000295194 0.000030458 25 6 0.000094919 0.000067011 -0.000078807 26 1 -0.000016345 -0.000009232 0.000029425 27 1 -0.000006095 0.000017973 0.000019678 28 6 -0.000124172 0.000169987 -0.000528852 29 1 0.000059369 -0.000056906 -0.000002146 30 1 0.000012227 0.000074017 0.000081551 31 6 -0.000266314 -0.000150259 -0.000299040 32 1 -0.000025814 0.000011436 0.000104908 33 6 0.000185849 0.000193409 0.000625529 34 6 0.000409524 0.000099357 -0.001323548 35 1 -0.000275619 0.000265338 0.000813652 36 1 0.000200545 -0.000087578 0.000492844 37 1 -0.000519944 -0.000300658 -0.000200182 38 6 0.000370412 -0.000044319 0.000277313 39 1 -0.000202807 -0.000055714 -0.000052280 40 1 -0.000046601 0.000285247 -0.000204921 41 6 0.000351727 -0.000152717 0.000144510 42 1 0.000033686 -0.000062366 -0.000014920 43 1 0.000009257 0.000111676 -0.000137223 44 6 -0.000265632 0.000240852 -0.000058409 45 6 -0.000316318 -0.000127982 0.000422855 46 1 0.000302188 -0.000035761 -0.000309949 47 6 0.000083862 0.000473012 -0.000208710 48 1 -0.000257844 -0.000723274 0.000098389 49 1 0.000334979 -0.000014448 0.000114426 50 1 -0.000215316 0.000308412 0.000041000 51 6 -0.000151036 -0.000153733 0.000132256 52 1 0.000065436 0.000030850 -0.000016413 53 1 0.000062836 0.000057484 -0.000007060 54 17 -0.000949755 -0.000337763 -0.000063341 55 7 -0.000774338 -0.000346067 -0.002015868 56 1 0.002042738 0.000161082 0.001639458 57 1 -0.000311940 -0.000176601 0.000243134 58 1 -0.000622810 0.000322877 -0.000006137 59 1 -0.000062016 -0.000104835 -0.000020847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042738 RMS 0.000381385 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 = 0.17901 NET REACTION COORDINATE UP TO THIS POINT = 46.57510 # 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 2.586594 1.151730 -0.559785 2 6 0 1.580366 -0.054279 -0.563188 3 6 0 1.622963 -0.967379 0.684065 4 6 0 1.494501 -0.131982 1.965820 5 6 0 2.556374 0.972781 2.007335 6 6 0 2.438329 1.878816 0.789915 7 1 0 0.608207 0.452409 -0.522642 8 1 0 0.518711 0.361341 2.000460 9 1 0 1.565729 -0.782316 2.846605 10 1 0 2.402812 1.554916 2.921131 11 1 0 3.563131 0.553304 2.089146 12 1 0 1.455246 2.368581 0.812471 13 6 0 2.173930 2.143413 -1.660462 14 1 0 2.721258 3.078507 -1.515139 15 1 0 2.404292 1.774911 -2.664295 16 1 0 1.105394 2.375386 -1.614841 17 6 0 4.049635 0.764983 -0.812188 18 1 0 4.174404 0.214368 -1.749233 19 1 0 4.643755 1.679366 -0.898827 20 1 0 4.493532 0.169836 -0.013913 21 6 0 2.851956 -1.876668 0.798720 22 1 0 2.680866 -2.654472 1.549742 23 1 0 3.131794 -2.367705 -0.136028 24 1 0 3.720276 -1.312838 1.132945 25 6 0 1.591103 -0.866504 -1.847681 26 1 0 1.476201 -0.233494 -2.729381 27 1 0 2.516206 -1.433341 -1.977472 28 6 0 0.359369 -1.856300 -1.878570 29 1 0 -0.540466 -1.237774 -1.886136 30 1 0 0.398155 -2.476985 -2.774403 31 6 0 0.275482 -1.963871 0.619541 32 1 0 0.398473 -2.666941 1.448616 33 6 0 0.480744 -2.631704 -0.646837 34 6 0 0.942463 -4.023700 -0.712161 35 1 0 1.532185 -4.242130 -1.602217 36 1 0 1.436821 -4.360524 0.199452 37 1 0 0.013519 -4.616490 -0.801757 38 6 0 -1.050962 -1.197936 0.769201 39 1 0 -1.109648 -0.840084 1.799080 40 1 0 -1.066441 -0.309139 0.135218 41 6 0 -2.312518 -2.024147 0.469371 42 1 0 -2.286846 -2.401566 -0.560294 43 1 0 -2.361964 -2.897104 1.130504 44 6 0 -3.524076 -1.134708 0.659994 45 6 0 -3.895416 -0.342210 -0.356562 46 1 0 -3.357246 -0.430038 -1.300345 47 6 0 -4.148575 -1.163239 2.022742 48 1 0 -4.642801 -2.127881 2.189425 49 1 0 -3.390413 -1.059524 2.807079 50 1 0 -4.888272 -0.378691 2.174944 51 6 0 -4.920904 0.731471 -0.338767 52 1 0 -5.567579 0.697158 -1.215068 53 1 0 -5.537034 0.733788 0.557288 54 17 0 -4.097075 2.349025 -0.406279 55 7 0 3.857660 5.175570 -0.320726 56 1 0 4.667027 5.349436 0.275964 57 1 0 4.079745 5.567580 -1.229334 58 1 0 3.087022 5.719016 0.054963 59 1 0 3.175536 2.687049 0.824762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2697671 0.1561787 0.1189644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.5484921505 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000150 -0.000030 -0.000028 Rot= 1.000000 0.000005 -0.000015 0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98359273 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17042682D+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 -0.000135876 -0.000463619 -0.000095521 2 6 0.000551098 0.000507602 -0.000186668 3 6 -0.000196606 -0.000204035 0.000203480 4 6 -0.000851391 -0.000057848 0.000756737 5 6 -0.000103884 0.000293093 -0.000239026 6 6 0.000256721 -0.000057877 0.000155629 7 1 -0.000055409 0.000003850 -0.000031829 8 1 0.000631831 -0.000406502 -0.000029492 9 1 -0.000024516 0.000542904 -0.000798625 10 1 -0.000063345 0.000072777 0.000099365 11 1 0.000485137 -0.000262693 0.000034161 12 1 -0.000046743 -0.000004627 0.000021061 13 6 0.000518889 -0.000453239 0.000183363 14 1 0.000262849 0.000325181 -0.000032942 15 1 0.000056717 -0.000022873 -0.000046080 16 1 -0.000620336 0.000103293 0.000016375 17 6 0.000400055 0.000343319 -0.000160867 18 1 -0.000187016 -0.000013300 -0.000075534 19 1 -0.000309576 -0.000293343 0.000104322 20 1 0.000062386 -0.000092488 0.000255780 21 6 -0.000270267 -0.000451522 0.000100064 22 1 0.000000410 0.000138725 -0.000229683 23 1 0.000081892 0.000002178 0.000072006 24 1 0.000175005 0.000172120 -0.000012359 25 6 -0.000176522 0.000119582 0.000015644 26 1 0.000028017 -0.000061584 0.000022191 27 1 0.000044694 -0.000008053 -0.000035368 28 6 0.000330304 0.000272430 0.000740264 29 1 -0.000111314 -0.000034054 -0.000016666 30 1 0.000016308 -0.000208708 -0.000057802 31 6 0.000329027 0.000422163 0.000168987 32 1 0.000037740 -0.000052253 0.000056854 33 6 -0.000473276 -0.000088257 -0.001094423 34 6 -0.001052810 0.000501455 0.001514633 35 1 0.000835382 -0.000286318 -0.001111566 36 1 -0.000126623 -0.000193705 -0.000053897 37 1 0.000417296 0.000200555 -0.000128101 38 6 -0.000448191 0.000274631 -0.000126926 39 1 0.000182859 -0.000096870 -0.000103557 40 1 0.000064487 -0.000204219 0.000085498 41 6 0.000043066 0.000014627 0.000097492 42 1 0.000025489 0.000070881 0.000055642 43 1 -0.000033920 0.000122920 -0.000093973 44 6 0.000409398 -0.000325466 0.000266120 45 6 0.000148644 0.000031035 -0.000393598 46 1 -0.000110490 0.000028672 0.000221881 47 6 0.000018225 -0.000720109 0.000167932 48 1 0.000244073 0.000573094 0.000111448 49 1 -0.000149784 -0.000041837 -0.000305614 50 1 -0.000225282 0.000120989 0.000055730 51 6 -0.000229066 0.000002290 0.000152059 52 1 -0.000080665 0.000018822 -0.000152410 53 1 -0.000003460 0.000096748 0.000003156 54 17 -0.000921479 -0.000260551 -0.000054474 55 7 0.004110856 0.000436650 0.002849300 56 1 -0.004754103 -0.000582343 -0.002891886 57 1 -0.000151139 0.000278150 0.000048903 58 1 0.001148989 -0.000155019 -0.000154642 59 1 -0.000004752 0.000012574 0.000077451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004754103 RMS 0.000656185 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 = 0.17728 NET REACTION COORDINATE UP TO THIS POINT = 46.75238 # 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 2.588072 1.150538 -0.558737 2 6 0 1.580990 -0.052970 -0.563094 3 6 0 1.621568 -0.967558 0.684033 4 6 0 1.495061 -0.130746 1.966074 5 6 0 2.558035 0.973360 2.007821 6 6 0 2.440380 1.878697 0.790911 7 1 0 0.608662 0.453734 -0.522999 8 1 0 0.520399 0.360585 2.001724 9 1 0 1.568991 -0.781289 2.843715 10 1 0 2.404997 1.555775 2.921999 11 1 0 3.565369 0.551734 2.089607 12 1 0 1.457586 2.368985 0.813956 13 6 0 2.176968 2.143074 -1.659451 14 1 0 2.724606 3.078769 -1.512166 15 1 0 2.411813 1.775989 -2.662871 16 1 0 1.106606 2.374624 -1.617412 17 6 0 4.051318 0.764726 -0.810948 18 1 0 4.174255 0.214962 -1.749005 19 1 0 4.643091 1.678865 -0.895441 20 1 0 4.494935 0.168929 -0.012319 21 6 0 2.851644 -1.876297 0.798611 22 1 0 2.681783 -2.655244 1.547513 23 1 0 3.134038 -2.365394 -0.135745 24 1 0 3.718671 -1.311961 1.134390 25 6 0 1.590816 -0.865186 -1.847351 26 1 0 1.475943 -0.232531 -2.729051 27 1 0 2.516220 -1.431924 -1.977957 28 6 0 0.359171 -1.854770 -1.877818 29 1 0 -0.541110 -1.236559 -1.885747 30 1 0 0.398034 -2.475999 -2.773866 31 6 0 0.276549 -1.961945 0.618884 32 1 0 0.398386 -2.666277 1.447308 33 6 0 0.479269 -2.631008 -0.648749 34 6 0 0.942847 -4.021237 -0.712670 35 1 0 1.533772 -4.240829 -1.605457 36 1 0 1.437479 -4.361303 0.197074 37 1 0 0.015807 -4.613493 -0.804902 38 6 0 -1.051087 -1.197614 0.769567 39 1 0 -1.108096 -0.841379 1.799596 40 1 0 -1.066779 -0.308880 0.136086 41 6 0 -2.311644 -2.023647 0.469684 42 1 0 -2.285332 -2.399391 -0.560344 43 1 0 -2.362466 -2.896930 1.128750 44 6 0 -3.524032 -1.135147 0.660840 45 6 0 -3.896515 -0.342731 -0.355873 46 1 0 -3.356838 -0.429129 -1.298933 47 6 0 -4.149495 -1.164454 2.023346 48 1 0 -4.673077 -2.115240 2.179511 49 1 0 -3.386317 -1.096509 2.806594 50 1 0 -4.865120 -0.358931 2.187186 51 6 0 -4.924987 0.729618 -0.338715 52 1 0 -5.571664 0.693109 -1.215847 53 1 0 -5.541609 0.732605 0.557070 54 17 0 -4.102457 2.347494 -0.407028 55 7 0 3.866473 5.173139 -0.323391 56 1 0 4.656936 5.362477 0.275587 57 1 0 4.084883 5.572913 -1.230433 58 1 0 3.090522 5.710849 0.048324 59 1 0 3.178012 2.686071 0.826188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2699404 0.1559814 0.1188851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.4965158911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000140 0.000081 -0.000029 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) = -1298.98362102 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17164500D+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 -0.000167445 0.000351964 0.000006944 2 6 0.000160152 -0.000126729 0.000115043 3 6 0.000389214 0.000311717 0.000138444 4 6 0.000273753 -0.000300395 -0.000378922 5 6 0.000324990 -0.000324169 0.000114983 6 6 0.000141086 -0.000111028 -0.000073163 7 1 0.000048000 0.000081833 0.000012421 8 1 -0.000373295 0.000233144 0.000086733 9 1 -0.000118949 -0.000197498 0.000471120 10 1 -0.000007729 -0.000109973 -0.000086994 11 1 -0.000308125 0.000144875 -0.000003561 12 1 -0.000069828 0.000008679 -0.000051560 13 6 0.000136181 0.000249087 0.000140233 14 1 -0.000138808 -0.000136757 -0.000066295 15 1 -0.000098420 -0.000057973 -0.000039229 16 1 0.000392043 -0.000092676 0.000014331 17 6 -0.000309100 -0.000820191 0.000121062 18 1 0.000079825 0.000070525 0.000119920 19 1 0.000354466 0.000492717 -0.000121666 20 1 -0.000021233 0.000009365 -0.000097978 21 6 -0.000380235 0.000029883 -0.000026974 22 1 -0.000205282 -0.000195670 0.000185585 23 1 0.000053699 -0.000131903 -0.000322944 24 1 0.000314304 0.000281369 0.000064178 25 6 0.000248623 0.000000465 0.000002152 26 1 -0.000075742 0.000027967 -0.000099441 27 1 -0.000149209 0.000008045 0.000038598 28 6 -0.000187309 0.000137474 -0.000702179 29 1 0.000022252 -0.000022641 -0.000008533 30 1 -0.000001191 0.000106002 0.000042499 31 6 -0.000142566 -0.000146022 0.000084270 32 1 0.000094524 0.000007067 -0.000010940 33 6 0.000487931 0.000516326 0.000689628 34 6 0.000624177 -0.000193343 -0.000830668 35 1 -0.000208143 0.000267332 0.000475753 36 1 -0.000138142 0.000073491 0.000319427 37 1 -0.000518486 -0.000477658 -0.000145091 38 6 0.000078813 0.000176480 -0.000094981 39 1 0.000034752 0.000140334 0.000166078 40 1 -0.000005452 0.000050455 0.000032521 41 6 -0.000402593 0.000325972 -0.000299299 42 1 -0.000058914 -0.000030876 -0.000091956 43 1 0.000094967 -0.000341187 0.000301455 44 6 0.000065354 -0.000097914 -0.000171517 45 6 -0.000085360 0.000076545 0.000023247 46 1 -0.000211036 0.000086030 0.000185535 47 6 -0.000041986 -0.000360333 0.000273006 48 1 0.000279233 0.000440116 -0.000116824 49 1 -0.000338731 0.000232173 -0.000140647 50 1 0.000225543 -0.000260777 0.000040484 51 6 0.000060615 -0.000384298 -0.000204469 52 1 0.000213749 0.000054385 0.000243982 53 1 0.000048418 -0.000073354 -0.000001427 54 17 -0.000957973 -0.000136924 -0.000119415 55 7 -0.003391328 0.000343359 -0.002508551 56 1 0.003700685 0.000399728 0.002037119 57 1 0.000278028 -0.000357182 0.000563122 58 1 -0.000261361 -0.000417408 -0.000235379 59 1 0.000148595 0.000169975 -0.000059272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700685 RMS 0.000516656 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 = 0.16725 NET REACTION COORDINATE UP TO THIS POINT = 46.91963 # 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 2.589507 1.151152 -0.558635 2 6 0 1.583616 -0.052209 -0.562384 3 6 0 1.623713 -0.967582 0.684732 4 6 0 1.495554 -0.133416 1.967136 5 6 0 2.559380 0.970766 2.008483 6 6 0 2.442611 1.878041 0.791622 7 1 0 0.611633 0.455663 -0.521401 8 1 0 0.520502 0.359245 2.002297 9 1 0 1.567320 -0.783295 2.847089 10 1 0 2.405557 1.553087 2.922391 11 1 0 3.566161 0.549572 2.090800 12 1 0 1.459765 2.368276 0.814033 13 6 0 2.179023 2.143062 -1.659191 14 1 0 2.726851 3.078218 -1.513128 15 1 0 2.411877 1.774544 -2.662597 16 1 0 1.109370 2.374668 -1.615961 17 6 0 4.052668 0.763566 -0.810268 18 1 0 4.176427 0.214945 -1.748519 19 1 0 4.647347 1.677987 -0.894054 20 1 0 4.495387 0.167204 -0.012219 21 6 0 2.852446 -1.878165 0.798512 22 1 0 2.680225 -2.657050 1.547888 23 1 0 3.135029 -2.367725 -0.136420 24 1 0 3.721220 -1.313440 1.133376 25 6 0 1.592303 -0.864521 -1.846961 26 1 0 1.477219 -0.232070 -2.729141 27 1 0 2.516386 -1.432367 -1.977339 28 6 0 0.360041 -1.853344 -1.878401 29 1 0 -0.540363 -1.235473 -1.886605 30 1 0 0.399782 -2.474869 -2.773926 31 6 0 0.276079 -1.962035 0.618863 32 1 0 0.398593 -2.667240 1.446402 33 6 0 0.480612 -2.629304 -0.647882 34 6 0 0.942532 -4.021591 -0.713452 35 1 0 1.535192 -4.239622 -1.603119 36 1 0 1.433271 -4.359977 0.198738 37 1 0 0.015162 -4.614747 -0.807449 38 6 0 -1.052415 -1.197923 0.768967 39 1 0 -1.109430 -0.840960 1.799213 40 1 0 -1.068312 -0.309351 0.135486 41 6 0 -2.313809 -2.024324 0.469123 42 1 0 -2.289147 -2.400410 -0.560894 43 1 0 -2.363110 -2.897904 1.130206 44 6 0 -3.523685 -1.135019 0.660911 45 6 0 -3.897776 -0.343101 -0.355792 46 1 0 -3.363186 -0.430505 -1.299866 47 6 0 -4.147696 -1.162104 2.023960 48 1 0 -4.705514 -2.095767 2.167193 49 1 0 -3.380876 -1.131441 2.808147 50 1 0 -4.834290 -0.332568 2.199993 51 6 0 -4.926537 0.727969 -0.337862 52 1 0 -5.574217 0.691006 -1.213533 53 1 0 -5.542608 0.729804 0.558476 54 17 0 -4.107384 2.347984 -0.407935 55 7 0 3.865861 5.177046 -0.325226 56 1 0 4.670742 5.368030 0.267190 57 1 0 4.082925 5.562508 -1.235446 58 1 0 3.091733 5.713950 0.042661 59 1 0 3.180594 2.685489 0.827787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2698327 0.1558505 0.1187952 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.0763931138 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000140 -0.000067 -0.000012 Rot= 1.000000 0.000019 -0.000015 0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98360774 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17454151D+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 0.000720869 -0.000050060 0.000308411 2 6 -0.000533347 -0.000285086 0.000091547 3 6 -0.000051140 -0.000125444 -0.000185839 4 6 0.000099648 0.000288246 0.000237982 5 6 -0.000210304 0.000149363 -0.000018296 6 6 0.000062070 -0.000278825 0.000131643 7 1 0.000036362 -0.000163591 -0.000018889 8 1 0.000155442 -0.000016716 -0.000020560 9 1 0.000013625 0.000155989 -0.000381992 10 1 0.000045448 -0.000028972 0.000013812 11 1 0.000023391 -0.000042434 -0.000000125 12 1 -0.000045851 0.000050146 0.000099460 13 6 0.000129109 -0.000042137 -0.000029618 14 1 0.000052084 0.000111279 -0.000029473 15 1 -0.000031645 0.000016416 0.000002933 16 1 -0.000021222 0.000068615 -0.000007377 17 6 0.000299136 0.000520697 -0.000113075 18 1 0.000002800 -0.000075345 -0.000057183 19 1 -0.000334069 -0.000381838 0.000001925 20 1 0.000045932 -0.000167948 0.000152182 21 6 0.000271680 0.000131237 0.000126564 22 1 0.000104120 0.000125470 -0.000102791 23 1 -0.000192844 0.000061653 0.000094270 24 1 -0.000392810 -0.000297329 -0.000012986 25 6 -0.000277633 0.000245713 -0.000166690 26 1 0.000096187 -0.000003727 0.000107674 27 1 0.000218499 -0.000078265 -0.000047141 28 6 0.000192986 0.000073491 0.000238207 29 1 -0.000001781 0.000008404 -0.000015118 30 1 -0.000035097 0.000014356 -0.000034727 31 6 -0.000108522 0.000021890 0.000219887 32 1 0.000018835 0.000119686 0.000108133 33 6 -0.000144585 -0.000464867 -0.000777088 34 6 -0.000663626 0.000714393 0.000537086 35 1 0.000495005 -0.000044113 -0.000464853 36 1 0.000155290 -0.000249008 0.000271269 37 1 -0.000048611 0.000047249 -0.000163551 38 6 0.000244578 0.000085465 0.000050642 39 1 -0.000013649 0.000000422 -0.000074751 40 1 0.000045123 0.000105717 -0.000060422 41 6 0.000433967 -0.000513908 0.000138113 42 1 0.000134939 -0.000046892 0.000006829 43 1 -0.000024835 0.000308136 -0.000323373 44 6 -0.000342453 0.000329992 -0.000176173 45 6 -0.000405073 -0.000070445 0.000671916 46 1 0.000516102 -0.000114779 -0.000597625 47 6 -0.000095234 0.000311704 0.001230647 48 1 0.000527365 0.000603297 -0.000017825 49 1 -0.001103496 0.000140731 -0.000924405 50 1 0.000595871 -0.000900850 -0.000035001 51 6 -0.000191134 -0.000018162 0.000358342 52 1 0.000027151 -0.000036739 -0.000083376 53 1 0.000106502 0.000016664 -0.000028968 54 17 -0.000940902 -0.000287018 -0.000077776 55 7 0.004287677 -0.001695093 0.001801689 56 1 -0.002719261 -0.000490780 -0.001259971 57 1 0.000250184 0.000753042 -0.001857605 58 1 -0.001488099 0.001402129 0.001166983 59 1 0.000009249 -0.000011221 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004287677 RMS 0.000573780 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 = 0.16525 NET REACTION COORDINATE UP TO THIS POINT = 47.08488 # 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 2.592070 1.151124 -0.556945 2 6 0 1.583020 -0.052933 -0.562074 3 6 0 1.623109 -0.966739 0.684249 4 6 0 1.495688 -0.131708 1.966553 5 6 0 2.559970 0.971241 2.009584 6 6 0 2.444676 1.877521 0.793181 7 1 0 0.611794 0.454841 -0.521061 8 1 0 0.521266 0.361313 2.001644 9 1 0 1.567342 -0.782073 2.845074 10 1 0 2.406882 1.551723 2.924397 11 1 0 3.566370 0.549093 2.092716 12 1 0 1.462793 2.370304 0.815861 13 6 0 2.183239 2.143898 -1.658172 14 1 0 2.737768 3.075983 -1.517841 15 1 0 2.409436 1.770906 -2.661666 16 1 0 1.114883 2.382967 -1.610254 17 6 0 4.054582 0.761447 -0.808994 18 1 0 4.178228 0.209414 -1.745304 19 1 0 4.649150 1.674053 -0.896313 20 1 0 4.496018 0.165378 -0.009458 21 6 0 2.851159 -1.878251 0.798932 22 1 0 2.677546 -2.657831 1.546322 23 1 0 3.133522 -2.367296 -0.136419 24 1 0 3.718995 -1.316174 1.136499 25 6 0 1.592873 -0.863205 -1.847639 26 1 0 1.479455 -0.229724 -2.728803 27 1 0 2.517446 -1.431241 -1.977915 28 6 0 0.360246 -1.851399 -1.879291 29 1 0 -0.539294 -1.232290 -1.886672 30 1 0 0.398647 -2.471481 -2.775613 31 6 0 0.276000 -1.960585 0.618205 32 1 0 0.397571 -2.665271 1.446332 33 6 0 0.479700 -2.628272 -0.649249 34 6 0 0.942613 -4.018879 -0.713158 35 1 0 1.533144 -4.236167 -1.605023 36 1 0 1.436689 -4.357594 0.198046 37 1 0 0.014044 -4.612829 -0.804302 38 6 0 -1.050795 -1.195114 0.767779 39 1 0 -1.107409 -0.836693 1.797226 40 1 0 -1.066758 -0.307898 0.132230 41 6 0 -2.311464 -2.023318 0.468584 42 1 0 -2.285234 -2.399280 -0.561560 43 1 0 -2.360419 -2.897153 1.127756 44 6 0 -3.524646 -1.135376 0.660850 45 6 0 -3.899660 -0.344555 -0.355735 46 1 0 -3.363033 -0.430685 -1.300428 47 6 0 -4.147354 -1.161281 2.025029 48 1 0 -4.718028 -2.086844 2.163952 49 1 0 -3.379770 -1.145754 2.807067 50 1 0 -4.819183 -0.323162 2.207671 51 6 0 -4.929580 0.724529 -0.335999 52 1 0 -5.578798 0.686431 -1.210149 53 1 0 -5.543192 0.724458 0.561787 54 17 0 -4.114023 2.345974 -0.408649 55 7 0 3.873261 5.174060 -0.328873 56 1 0 4.679565 5.354218 0.256434 57 1 0 4.071854 5.586129 -1.238615 58 1 0 3.101365 5.707458 0.070098 59 1 0 3.185400 2.683467 0.829364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700518 0.1556568 0.1187317 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2133.0367599586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000246 0.000086 0.000140 Rot= 1.000000 -0.000030 -0.000009 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) = -1298.98360576 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17634871D+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 -0.000207374 -0.000435655 -0.000265131 2 6 0.000796685 0.000803264 -0.000242286 3 6 0.000152017 -0.000440345 0.000156719 4 6 0.000106757 0.000032294 -0.000085982 5 6 0.000095355 -0.000417061 0.000069406 6 6 0.000576956 0.000686042 -0.000033535 7 1 -0.000214227 0.000222253 -0.000089397 8 1 -0.000070044 0.000088374 0.000013947 9 1 -0.000061013 -0.000125866 0.000134727 10 1 -0.000090535 0.000232667 0.000080306 11 1 0.000014125 -0.000082605 -0.000088132 12 1 0.000137761 -0.000060810 -0.000036647 13 6 -0.000141181 -0.000251578 0.000060726 14 1 0.000053470 0.000106893 0.000131606 15 1 -0.000107491 0.000100519 0.000109426 16 1 0.000303824 -0.000075618 -0.000097354 17 6 -0.000113172 -0.000495383 0.000253667 18 1 -0.000169446 0.000001178 -0.000099646 19 1 0.000188196 0.000265402 0.000098695 20 1 0.000089651 0.000121526 0.000006197 21 6 -0.000308901 -0.000110700 -0.000413643 22 1 -0.000064755 -0.000171433 0.000203640 23 1 -0.000062443 0.000152884 0.000145653 24 1 0.000322348 0.000223225 0.000085357 25 6 0.000101878 -0.000201260 0.000267435 26 1 -0.000084404 0.000072397 -0.000083311 27 1 -0.000082874 0.000029580 0.000014228 28 6 -0.000013086 0.000149675 0.000144203 29 1 -0.000041752 -0.000024559 -0.000036843 30 1 0.000003547 -0.000164736 -0.000104393 31 6 -0.000029625 0.000084553 0.000000813 32 1 0.000024123 0.000036705 0.000012649 33 6 0.000059534 0.000383430 0.000030299 34 6 -0.000712203 -0.000456584 0.000102233 35 1 0.000289920 -0.000210945 -0.000180455 36 1 -0.000181420 0.000046130 -0.000101993 37 1 0.000594507 0.000295934 -0.000144187 38 6 -0.000315328 -0.000200479 -0.000104697 39 1 -0.000105375 0.000072503 0.000077718 40 1 -0.000025326 0.000060917 0.000048503 41 6 -0.000380671 0.000445546 -0.000135069 42 1 -0.000030627 0.000076098 0.000014817 43 1 0.000064231 -0.000092913 0.000190737 44 6 0.000781755 -0.000335482 0.000080471 45 6 0.000292445 -0.000044689 -0.000314034 46 1 -0.000096311 -0.000029249 0.000176279 47 6 0.000481883 -0.000110616 0.000417923 48 1 0.000240546 0.000191419 0.000079406 49 1 -0.000465121 0.000069879 -0.000389426 50 1 -0.000221929 -0.000156844 -0.000036332 51 6 -0.000256298 0.000118784 0.000195761 52 1 -0.000147740 -0.000061567 -0.000188072 53 1 -0.000024599 0.000097710 0.000041550 54 17 -0.000889255 -0.000224478 -0.000023949 55 7 -0.004201543 0.003292175 -0.001810183 56 1 0.001623662 0.000239842 0.000442430 57 1 -0.000335828 -0.001198729 0.003279944 58 1 0.003243620 -0.002369174 -0.002055665 59 1 -0.000386900 -0.000250440 -0.000007107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201543 RMS 0.000661124 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 = 0.16771 NET REACTION COORDINATE UP TO THIS POINT = 47.25259 # 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 2.594384 1.149961 -0.556988 2 6 0 1.585596 -0.049474 -0.562148 3 6 0 1.622908 -0.966638 0.684497 4 6 0 1.496283 -0.131386 1.967040 5 6 0 2.561801 0.970318 2.010174 6 6 0 2.448771 1.877768 0.793325 7 1 0 0.614326 0.460664 -0.521945 8 1 0 0.522553 0.362832 2.002203 9 1 0 1.567142 -0.781697 2.845441 10 1 0 2.408345 1.552854 2.924531 11 1 0 3.567749 0.546002 2.093664 12 1 0 1.467753 2.371514 0.815970 13 6 0 2.187587 2.144404 -1.657007 14 1 0 2.750228 3.073796 -1.518008 15 1 0 2.406928 1.770214 -2.661466 16 1 0 1.121036 2.390846 -1.604639 17 6 0 4.057020 0.757913 -0.807248 18 1 0 4.180379 0.204946 -1.743103 19 1 0 4.654584 1.669583 -0.893931 20 1 0 4.496770 0.161986 -0.006960 21 6 0 2.850506 -1.878466 0.798486 22 1 0 2.675298 -2.660401 1.543498 23 1 0 3.135078 -2.362888 -0.137453 24 1 0 3.718778 -1.317528 1.139201 25 6 0 1.592994 -0.862192 -1.846407 26 1 0 1.479799 -0.229271 -2.728339 27 1 0 2.516820 -1.431060 -1.976170 28 6 0 0.359022 -1.849116 -1.878264 29 1 0 -0.540252 -1.229422 -1.885416 30 1 0 0.396968 -2.469319 -2.775080 31 6 0 0.275722 -1.959247 0.618654 32 1 0 0.396496 -2.664542 1.446040 33 6 0 0.478708 -2.626689 -0.649125 34 6 0 0.942106 -4.016963 -0.715850 35 1 0 1.532484 -4.234817 -1.608898 36 1 0 1.437262 -4.357857 0.193124 37 1 0 0.016121 -4.608823 -0.808707 38 6 0 -1.053047 -1.194888 0.767402 39 1 0 -1.111094 -0.835213 1.796654 40 1 0 -1.069170 -0.307330 0.132361 41 6 0 -2.312913 -2.022670 0.467748 42 1 0 -2.286400 -2.396794 -0.562757 43 1 0 -2.360808 -2.897062 1.126795 44 6 0 -3.523920 -1.135493 0.661581 45 6 0 -3.901125 -0.346113 -0.355392 46 1 0 -3.366657 -0.432843 -1.300651 47 6 0 -4.145555 -1.160468 2.026401 48 1 0 -4.708754 -2.087699 2.170822 49 1 0 -3.379523 -1.136106 2.806994 50 1 0 -4.825048 -0.328524 2.206331 51 6 0 -4.934528 0.720882 -0.334807 52 1 0 -5.587096 0.678921 -1.207446 53 1 0 -5.545880 0.719690 0.564596 54 17 0 -4.121297 2.343481 -0.410288 55 7 0 3.880721 5.177648 -0.331089 56 1 0 4.701907 5.336493 0.247713 57 1 0 4.078154 5.592033 -1.233741 58 1 0 3.122100 5.712461 0.073514 59 1 0 3.188589 2.682489 0.829995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2701885 0.1553926 0.1186059 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.7817793221 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000386 0.000013 0.000073 Rot= 1.000000 -0.000018 -0.000011 0.000042 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) = -1298.98365993 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17827742D+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 0.000914781 0.000559818 0.000189613 2 6 -0.001074646 -0.000853599 0.000296439 3 6 0.000084642 0.000535017 0.000012938 4 6 0.000100364 0.000094135 -0.000219781 5 6 0.000295456 0.000100439 0.000156961 6 6 -0.000150499 -0.000614220 0.000107504 7 1 0.000216549 -0.000273046 0.000041572 8 1 -0.000181335 0.000054968 -0.000024786 9 1 -0.000035006 -0.000182703 0.000243591 10 1 0.000077049 -0.000184649 -0.000225637 11 1 -0.000237432 0.000166386 -0.000012543 12 1 -0.000098089 -0.000008934 -0.000027745 13 6 0.000550537 0.000761258 0.000120150 14 1 -0.000633732 -0.000698277 -0.000113775 15 1 -0.000026034 0.000082490 0.000058068 16 1 0.000374233 -0.000093339 -0.000084556 17 6 0.000041941 0.000026979 -0.000001418 18 1 -0.000091777 0.000047049 -0.000086632 19 1 -0.000207946 -0.000132744 0.000036241 20 1 0.000058681 -0.000016047 0.000087102 21 6 0.000020739 0.000254652 0.000362209 22 1 0.000037611 -0.000065336 0.000011619 23 1 -0.000000127 -0.000295885 -0.000355274 24 1 -0.000149208 0.000011014 0.000044477 25 6 -0.000036480 0.000208615 -0.000184719 26 1 -0.000002523 -0.000071450 -0.000011304 27 1 0.000023736 -0.000080181 -0.000069297 28 6 -0.000052293 0.000199304 -0.000197152 29 1 0.000061442 -0.000028249 -0.000023334 30 1 0.000014314 0.000076305 0.000108290 31 6 -0.000482657 0.000234756 -0.000181819 32 1 0.000106398 -0.000007570 0.000188557 33 6 0.000411645 0.000465389 -0.000162169 34 6 0.000958523 0.000243611 -0.000511533 35 1 -0.000024081 0.000233520 0.000268081 36 1 -0.000092079 -0.000036251 0.000374448 37 1 -0.001055678 -0.000791996 -0.000162174 38 6 0.000488806 0.000246291 0.000174923 39 1 0.000056083 -0.000090259 -0.000025532 40 1 0.000077816 0.000065737 -0.000068741 41 6 0.000373275 -0.000235446 0.000171762 42 1 -0.000098176 -0.000102156 -0.000100564 43 1 0.000011377 -0.000019625 -0.000025399 44 6 -0.000325077 0.000088900 0.000023330 45 6 -0.000501321 0.000210193 0.000061621 46 1 0.000065873 -0.000006521 -0.000107219 47 6 0.000160044 0.000443913 -0.000401574 48 1 -0.000247416 -0.000911470 -0.000009856 49 1 0.000488144 0.000204393 0.000483895 50 1 -0.000189688 0.000240839 -0.000060859 51 6 -0.000070936 -0.000247609 -0.000142443 52 1 0.000344720 0.000115486 0.000210390 53 1 0.000038137 0.000172986 0.000011289 54 17 -0.001111563 -0.000318956 -0.000095281 55 7 0.003016976 -0.001143440 0.001363280 56 1 -0.002511111 -0.000120494 -0.001284651 57 1 0.000483824 0.000465031 -0.001282447 58 1 -0.000645641 0.000744333 0.001060394 59 1 0.000378837 0.000276647 -0.000008532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016976 RMS 0.000478209 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 = 0.16853 NET REACTION COORDINATE UP TO THIS POINT = 47.42112 # 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 2.596647 1.150818 -0.556000 2 6 0 1.584461 -0.051315 -0.561039 3 6 0 1.623174 -0.965324 0.684658 4 6 0 1.495702 -0.130718 1.967197 5 6 0 2.562799 0.970632 2.010504 6 6 0 2.450180 1.877547 0.793948 7 1 0 0.614847 0.458869 -0.519530 8 1 0 0.521845 0.364773 2.000943 9 1 0 1.564323 -0.781223 2.847145 10 1 0 2.409599 1.552326 2.924474 11 1 0 3.568028 0.547212 2.094290 12 1 0 1.469609 2.372896 0.815564 13 6 0 2.189960 2.145427 -1.655791 14 1 0 2.746155 3.074301 -1.515047 15 1 0 2.410078 1.773856 -2.660556 16 1 0 1.124191 2.388770 -1.604259 17 6 0 4.058034 0.757774 -0.806608 18 1 0 4.179507 0.208518 -1.745103 19 1 0 4.654931 1.669420 -0.889360 20 1 0 4.498187 0.159064 -0.008146 21 6 0 2.850919 -1.877670 0.799480 22 1 0 2.674728 -2.660729 1.543046 23 1 0 3.135925 -2.363139 -0.137659 24 1 0 3.718521 -1.317034 1.142195 25 6 0 1.592915 -0.861372 -1.846804 26 1 0 1.480112 -0.227875 -2.728200 27 1 0 2.516151 -1.431149 -1.977267 28 6 0 0.358706 -1.847373 -1.879108 29 1 0 -0.539815 -1.226905 -1.885314 30 1 0 0.396205 -2.466992 -2.775822 31 6 0 0.275282 -1.958540 0.616885 32 1 0 0.396949 -2.663838 1.444710 33 6 0 0.479529 -2.625155 -0.650279 34 6 0 0.942003 -4.017342 -0.717196 35 1 0 1.530005 -4.234091 -1.609933 36 1 0 1.436754 -4.355094 0.192979 37 1 0 0.011931 -4.611142 -0.805667 38 6 0 -1.052630 -1.194066 0.767112 39 1 0 -1.111426 -0.837062 1.796812 40 1 0 -1.069420 -0.305858 0.132673 41 6 0 -2.312932 -2.022882 0.468736 42 1 0 -2.290109 -2.398889 -0.561384 43 1 0 -2.359943 -2.896196 1.129987 44 6 0 -3.524731 -1.135573 0.661980 45 6 0 -3.904713 -0.347499 -0.355476 46 1 0 -3.374520 -0.436302 -1.302183 47 6 0 -4.144771 -1.160836 2.026974 48 1 0 -4.672163 -2.109219 2.182936 49 1 0 -3.381306 -1.094614 2.809986 50 1 0 -4.856016 -0.352970 2.193039 51 6 0 -4.936820 0.719470 -0.334638 52 1 0 -5.589058 0.678208 -1.206441 53 1 0 -5.547901 0.720085 0.564812 54 17 0 -4.124768 2.342440 -0.410796 55 7 0 3.887023 5.175674 -0.333517 56 1 0 4.707666 5.325582 0.240483 57 1 0 4.082692 5.599629 -1.235215 58 1 0 3.138310 5.722468 0.087335 59 1 0 3.193637 2.681708 0.830443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2702768 0.1552312 0.1185366 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.5211481309 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000102 0.000054 0.000118 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) = -1298.98369446 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17023513D+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 -0.000429662 -0.000609411 0.000044508 2 6 0.001106371 0.000964244 -0.000414430 3 6 0.000200039 -0.000574748 0.000319731 4 6 0.000037461 0.000167184 0.000286088 5 6 -0.000524363 -0.000240035 0.000046667 6 6 0.000762754 0.000658554 0.000052367 7 1 -0.000433529 0.000248509 -0.000123635 8 1 0.000216237 -0.000076299 -0.000011277 9 1 0.000002905 0.000238819 -0.000456726 10 1 -0.000053500 0.000160888 0.000172649 11 1 0.000273116 -0.000241515 -0.000018407 12 1 0.000168636 -0.000041084 0.000051911 13 6 -0.000248122 -0.001064256 0.000096316 14 1 0.000805082 0.001135412 0.000165906 15 1 0.000175373 -0.000114349 -0.000137651 16 1 -0.000656725 0.000047847 -0.000049045 17 6 0.000021099 -0.000437306 0.000071446 18 1 0.000092042 0.000086383 0.000096945 19 1 0.000161866 0.000193442 -0.000149994 20 1 -0.000096049 0.000018767 -0.000131272 21 6 -0.000051902 -0.000247978 -0.000499149 22 1 -0.000004177 -0.000006224 0.000099910 23 1 -0.000156671 0.000319352 0.000502370 24 1 -0.000079314 -0.000034960 -0.000060412 25 6 -0.000012350 0.000016600 0.000115447 26 1 -0.000001780 0.000082074 0.000008533 27 1 0.000060275 0.000021466 -0.000001465 28 6 0.000067922 0.000065754 0.000013643 29 1 -0.000073560 -0.000041320 -0.000029091 30 1 -0.000023881 -0.000081716 -0.000133073 31 6 -0.000042299 -0.000019639 0.000696720 32 1 -0.000010558 0.000106734 -0.000039957 33 6 -0.000134046 -0.000539540 -0.000532760 34 6 -0.001983227 0.000412023 0.000416948 35 1 0.000559725 -0.000275656 -0.000511410 36 1 0.000192869 -0.000279230 0.000279666 37 1 0.001101272 0.000676904 -0.000130757 38 6 -0.000033352 -0.000085136 -0.000339363 39 1 0.000205255 0.000128947 0.000153237 40 1 0.000016177 -0.000039786 0.000054534 41 6 0.000063789 0.000000040 0.000093719 42 1 0.000228115 -0.000042698 0.000028463 43 1 0.000002399 0.000207196 -0.000232198 44 6 -0.000091921 0.000248771 -0.000056812 45 6 -0.000207490 -0.000360896 0.000567257 46 1 0.000475023 -0.000083485 -0.000413981 47 6 0.000061512 -0.000533873 0.000316712 48 1 0.000215890 0.000279956 0.000145460 49 1 -0.000097771 0.000020320 -0.000344823 50 1 -0.000220272 0.000108662 -0.000007543 51 6 -0.000317734 0.000160657 0.000328644 52 1 -0.000034006 0.000020833 -0.000247830 53 1 -0.000011035 0.000070239 0.000053517 54 17 -0.000904322 -0.000224707 -0.000109609 55 7 -0.003244952 0.002253754 0.000065964 56 1 0.001565997 0.000007928 0.000620521 57 1 -0.000070315 -0.000409053 0.000793526 58 1 0.002096384 -0.001925009 -0.001617942 59 1 -0.000686701 -0.000498352 0.000041287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244952 RMS 0.000543394 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 = 0.17626 NET REACTION COORDINATE UP TO THIS POINT = 47.59738 # 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 2.596485 1.149717 -0.555677 2 6 0 1.586502 -0.049314 -0.561877 3 6 0 1.623494 -0.966499 0.685208 4 6 0 1.497187 -0.130704 1.967511 5 6 0 2.562889 0.969935 2.011564 6 6 0 2.451357 1.876951 0.794757 7 1 0 0.615259 0.461289 -0.522376 8 1 0 0.523809 0.363365 2.001812 9 1 0 1.568041 -0.780851 2.845109 10 1 0 2.410804 1.553084 2.925484 11 1 0 3.568730 0.544433 2.095215 12 1 0 1.470712 2.371694 0.816448 13 6 0 2.190674 2.144956 -1.655659 14 1 0 2.750017 3.076337 -1.510381 15 1 0 2.419796 1.775616 -2.660131 16 1 0 1.122354 2.387033 -1.609908 17 6 0 4.058076 0.756851 -0.807141 18 1 0 4.181193 0.208280 -1.745409 19 1 0 4.656879 1.668072 -0.890761 20 1 0 4.497583 0.157215 -0.009344 21 6 0 2.850222 -1.879090 0.799098 22 1 0 2.673559 -2.663261 1.541745 23 1 0 3.136355 -2.360888 -0.137575 24 1 0 3.717380 -1.318913 1.143891 25 6 0 1.593403 -0.860841 -1.847020 26 1 0 1.480355 -0.226957 -2.728262 27 1 0 2.516681 -1.430662 -1.978178 28 6 0 0.358514 -1.847359 -1.879722 29 1 0 -0.540541 -1.227047 -1.886406 30 1 0 0.395718 -2.466525 -2.776945 31 6 0 0.276094 -1.958097 0.618441 32 1 0 0.397175 -2.662948 1.446222 33 6 0 0.478052 -2.625670 -0.650793 34 6 0 0.939197 -4.016314 -0.716316 35 1 0 1.528142 -4.235915 -1.610772 36 1 0 1.436109 -4.357267 0.192623 37 1 0 0.014212 -4.608804 -0.806690 38 6 0 -1.050673 -1.192786 0.767221 39 1 0 -1.105058 -0.833159 1.796559 40 1 0 -1.066333 -0.306325 0.130973 41 6 0 -2.310678 -2.021079 0.468891 42 1 0 -2.283932 -2.397620 -0.561278 43 1 0 -2.358408 -2.894900 1.127325 44 6 0 -3.526167 -1.135738 0.661705 45 6 0 -3.905123 -0.347289 -0.354914 46 1 0 -3.367170 -0.433004 -1.300601 47 6 0 -4.145213 -1.162902 2.026933 48 1 0 -4.632563 -2.130520 2.202162 49 1 0 -3.381241 -1.050908 2.806197 50 1 0 -4.891066 -0.381086 2.178147 51 6 0 -4.938631 0.719907 -0.335133 52 1 0 -5.588244 0.678864 -1.209306 53 1 0 -5.551245 0.721791 0.563286 54 17 0 -4.126895 2.342540 -0.411047 55 7 0 3.886764 5.177248 -0.332906 56 1 0 4.714723 5.328293 0.235554 57 1 0 4.081322 5.588650 -1.239716 58 1 0 3.141324 5.720623 0.079771 59 1 0 3.191009 2.681240 0.832209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2702431 0.1551783 0.1185090 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.4143007137 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000291 -0.000049 -0.000155 Rot= 1.000000 0.000029 -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) = -1298.98370838 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16697349D+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 0.000504679 0.000411822 -0.000132233 2 6 -0.000901143 -0.000706220 0.000379102 3 6 -0.000065365 0.000615305 -0.000383416 4 6 0.000124594 -0.000022134 -0.000507257 5 6 0.000797293 -0.000026666 -0.000018489 6 6 -0.000496217 -0.000498455 -0.000014663 7 1 0.000370847 -0.000280793 0.000140992 8 1 -0.000368474 0.000212630 0.000068378 9 1 -0.000106050 -0.000467903 0.000662689 10 1 -0.000052810 -0.000178117 -0.000087937 11 1 -0.000412957 0.000260818 -0.000036607 12 1 -0.000076240 -0.000043338 0.000030327 13 6 0.000903550 0.001288792 0.000055381 14 1 -0.001027466 -0.000999238 -0.000184844 15 1 -0.000258393 -0.000016450 0.000272660 16 1 0.000718633 -0.000131239 -0.000048243 17 6 0.000409592 0.000046183 0.000110362 18 1 -0.000140501 -0.000109039 -0.000146270 19 1 -0.000229700 -0.000120924 0.000104761 20 1 0.000023092 0.000015211 0.000045539 21 6 0.000052218 0.000249604 0.000584759 22 1 0.000034777 0.000040627 -0.000078187 23 1 0.000062064 -0.000317287 -0.000419950 24 1 -0.000057495 -0.000048275 -0.000035931 25 6 0.000026539 -0.000001974 -0.000082987 26 1 -0.000022404 -0.000029987 -0.000012211 27 1 -0.000050390 0.000013771 0.000005108 28 6 -0.000031179 0.000325075 0.000146167 29 1 0.000159147 -0.000076721 0.000021685 30 1 0.000064401 -0.000073322 -0.000004430 31 6 0.000158037 0.000024132 -0.000872021 32 1 -0.000003216 -0.000133702 0.000034376 33 6 0.000119665 0.000803912 0.000556848 34 6 0.001978247 -0.000087129 -0.000718473 35 1 -0.000219227 0.000304881 0.000664244 36 1 -0.000285785 0.000214237 -0.000032611 37 1 -0.001500686 -0.000874387 -0.000194241 38 6 0.000030948 0.000085298 0.000239093 39 1 -0.000291783 0.000006104 -0.000070622 40 1 0.000004130 0.000221482 -0.000033941 41 6 -0.000464041 0.000660135 -0.000209105 42 1 -0.000138136 0.000205170 0.000095451 43 1 0.000061365 -0.000329127 0.000443246 44 6 0.000727135 -0.000735376 0.000174600 45 6 0.000304689 0.000318151 -0.001079409 46 1 -0.000755862 0.000169563 0.000936972 47 6 -0.000347327 -0.000332853 0.000841725 48 1 0.000510070 0.001059858 -0.000105444 49 1 -0.000966067 0.000040328 -0.000629912 50 1 0.000889745 -0.000874449 0.000072802 51 6 0.000098404 -0.000178350 -0.000319494 52 1 -0.000047013 -0.000067664 0.000040394 53 1 0.000010773 -0.000116289 -0.000014262 54 17 -0.000776606 -0.000091148 -0.000045398 55 7 0.003936987 -0.001533445 -0.001372724 56 1 -0.001301684 -0.000105155 -0.000454672 57 1 -0.000168710 -0.000141766 0.000230352 58 1 -0.002114520 0.001720449 0.001449993 59 1 0.000595827 0.000435382 -0.000062023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936987 RMS 0.000604568 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 = 0.17326 NET REACTION COORDINATE UP TO THIS POINT = 47.77064 # 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 2.598744 1.150505 -0.554998 2 6 0 1.585845 -0.049634 -0.560937 3 6 0 1.623695 -0.965271 0.684858 4 6 0 1.496082 -0.131660 1.967591 5 6 0 2.564180 0.968861 2.012132 6 6 0 2.452407 1.876720 0.795578 7 1 0 0.615935 0.460406 -0.519877 8 1 0 0.522310 0.364814 2.001085 9 1 0 1.563645 -0.783824 2.847216 10 1 0 2.410919 1.550224 2.926290 11 1 0 3.569047 0.544864 2.095837 12 1 0 1.472057 2.371172 0.817222 13 6 0 2.193581 2.145939 -1.655137 14 1 0 2.737829 3.079607 -1.505227 15 1 0 2.428957 1.779393 -2.657998 16 1 0 1.124883 2.376792 -1.615714 17 6 0 4.060481 0.755415 -0.806048 18 1 0 4.180884 0.204517 -1.743629 19 1 0 4.658336 1.666031 -0.891675 20 1 0 4.499971 0.156782 -0.007948 21 6 0 2.850731 -1.878208 0.799544 22 1 0 2.673553 -2.663272 1.540829 23 1 0 3.137330 -2.361053 -0.138140 24 1 0 3.717512 -1.318701 1.145322 25 6 0 1.594063 -0.859720 -1.846549 26 1 0 1.481103 -0.225541 -2.727483 27 1 0 2.517408 -1.429324 -1.977690 28 6 0 0.359734 -1.845591 -1.879073 29 1 0 -0.538650 -1.225287 -1.886337 30 1 0 0.397609 -2.466186 -2.775683 31 6 0 0.275047 -1.957987 0.616401 32 1 0 0.395818 -2.664324 1.443372 33 6 0 0.479412 -2.623527 -0.650937 34 6 0 0.939990 -4.016058 -0.719603 35 1 0 1.528940 -4.234803 -1.610382 36 1 0 1.433417 -4.356988 0.189561 37 1 0 0.008361 -4.606546 -0.810187 38 6 0 -1.051866 -1.192467 0.767042 39 1 0 -1.108895 -0.834392 1.796921 40 1 0 -1.067709 -0.304010 0.133007 41 6 0 -2.312370 -2.020019 0.469116 42 1 0 -2.287549 -2.394466 -0.561074 43 1 0 -2.358142 -2.894201 1.129440 44 6 0 -3.525270 -1.135821 0.663143 45 6 0 -3.905777 -0.348045 -0.354230 46 1 0 -3.373593 -0.436462 -1.299528 47 6 0 -4.142365 -1.161819 2.029151 48 1 0 -4.597461 -2.140795 2.222818 49 1 0 -3.381157 -1.009879 2.805692 50 1 0 -4.911771 -0.402004 2.168575 51 6 0 -4.940902 0.717978 -0.337072 52 1 0 -5.589398 0.674086 -1.212896 53 1 0 -5.556143 0.718954 0.559920 54 17 0 -4.131812 2.342294 -0.411402 55 7 0 3.890125 5.174123 -0.335610 56 1 0 4.715079 5.320016 0.233125 57 1 0 4.086264 5.585718 -1.240399 58 1 0 3.149840 5.728902 0.084629 59 1 0 3.194386 2.681025 0.833148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2703521 0.1550463 0.1184623 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.3223559441 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000064 -0.000034 0.000081 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) = -1298.98373128 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16766408D+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 0.000082320 -0.000338117 0.000047459 2 6 0.000840004 0.000217609 -0.000067211 3 6 0.000065982 -0.000411938 0.000033824 4 6 -0.000064808 0.000089623 0.000683977 5 6 -0.000630064 -0.000118309 -0.000166984 6 6 0.000622824 -0.000039833 0.000118246 7 1 -0.000277285 0.000243808 -0.000037346 8 1 0.000462142 -0.000179220 0.000018637 9 1 -0.000022969 0.000562191 -0.000730003 10 1 -0.000047236 0.000165516 0.000168197 11 1 0.000325633 -0.000275250 0.000004132 12 1 -0.000188886 0.000155514 0.000022462 13 6 -0.000308296 -0.001668254 0.000162985 14 1 0.001111657 0.001481163 0.000209694 15 1 0.000174917 -0.000132457 -0.000358098 16 1 -0.000863250 0.000206764 0.000069649 17 6 -0.000520952 -0.000226999 -0.000121226 18 1 -0.000001814 0.000077736 0.000010481 19 1 0.000184735 0.000264010 -0.000011774 20 1 0.000087726 -0.000058241 0.000227468 21 6 -0.000104621 -0.000310590 -0.000419381 22 1 -0.000049144 0.000030296 0.000077541 23 1 -0.000124685 0.000216307 0.000341391 24 1 0.000090840 0.000063447 -0.000026667 25 6 0.000006879 0.000064228 -0.000071454 26 1 0.000007391 0.000063032 -0.000031196 27 1 -0.000014745 0.000028557 0.000031587 28 6 0.000152784 -0.000008148 -0.000613135 29 1 -0.000178649 0.000066046 -0.000011765 30 1 -0.000028983 0.000186821 0.000063724 31 6 0.000016120 0.000044455 0.000717944 32 1 0.000030995 0.000144592 0.000044207 33 6 0.000069958 -0.000661922 -0.000539544 34 6 -0.002021565 0.000355359 0.000744253 35 1 0.000671725 -0.000108289 -0.001050656 36 1 0.000166811 -0.000296977 0.000679214 37 1 0.000972113 0.000469406 -0.000103135 38 6 0.000112179 0.000404720 0.000156000 39 1 0.000157251 -0.000080787 -0.000106504 40 1 -0.000006002 -0.000029494 -0.000048583 41 6 0.000589916 -0.000335173 0.000397708 42 1 0.000007881 -0.000213875 -0.000223909 43 1 0.000008335 0.000216156 -0.000298696 44 6 -0.000713258 0.000103366 -0.000113508 45 6 -0.000942096 0.000152364 0.000704804 46 1 0.000505620 -0.000000382 -0.000631076 47 6 0.000527081 0.000262263 0.001262076 48 1 0.000351186 0.000758676 -0.000253547 49 1 -0.001278978 -0.000242623 -0.000921636 50 1 0.000525906 -0.000533512 0.000127507 51 6 -0.000295028 -0.000363601 -0.000216500 52 1 0.000346644 0.000096174 0.000377263 53 1 0.000177047 -0.000035562 -0.000115361 54 17 -0.000880129 -0.000282042 -0.000090280 55 7 -0.002053439 0.000464117 0.001166360 56 1 0.001539476 -0.000077417 0.000663610 57 1 0.000055991 0.000503500 -0.000851668 58 1 0.000806142 -0.000943001 -0.001118706 59 1 -0.000237329 -0.000185801 0.000017151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053439 RMS 0.000507249 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 = 0.16945 NET REACTION COORDINATE UP TO THIS POINT = 47.94009 # 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 2.599706 1.149502 -0.554051 2 6 0 1.588020 -0.049666 -0.560865 3 6 0 1.624509 -0.966131 0.685014 4 6 0 1.497418 -0.131370 1.967879 5 6 0 2.564361 0.967941 2.012822 6 6 0 2.454270 1.875621 0.796684 7 1 0 0.617866 0.462335 -0.520073 8 1 0 0.524699 0.363433 2.002018 9 1 0 1.566713 -0.781906 2.845192 10 1 0 2.412060 1.550240 2.927242 11 1 0 3.569652 0.541034 2.096434 12 1 0 1.474136 2.372686 0.818245 13 6 0 2.195923 2.144655 -1.654537 14 1 0 2.744320 3.080800 -1.500635 15 1 0 2.438628 1.780202 -2.657543 16 1 0 1.125260 2.376276 -1.619700 17 6 0 4.060147 0.755340 -0.804939 18 1 0 4.181299 0.204367 -1.742267 19 1 0 4.659149 1.666230 -0.890726 20 1 0 4.499359 0.157851 -0.005157 21 6 0 2.850608 -1.879909 0.799382 22 1 0 2.672384 -2.665738 1.540058 23 1 0 3.137616 -2.360415 -0.138368 24 1 0 3.717840 -1.320488 1.146384 25 6 0 1.594887 -0.858444 -1.847513 26 1 0 1.482868 -0.222687 -2.727566 27 1 0 2.517499 -1.428779 -1.978745 28 6 0 0.359736 -1.843773 -1.882137 29 1 0 -0.539036 -1.223033 -1.888577 30 1 0 0.397799 -2.462346 -2.779402 31 6 0 0.276001 -1.955292 0.616292 32 1 0 0.395722 -2.661212 1.443492 33 6 0 0.478364 -2.622628 -0.653150 34 6 0 0.936926 -4.014964 -0.717971 35 1 0 1.525749 -4.234760 -1.612622 36 1 0 1.431343 -4.353916 0.192921 37 1 0 0.010468 -4.607066 -0.807757 38 6 0 -1.049822 -1.188775 0.767422 39 1 0 -1.105094 -0.832247 1.797171 40 1 0 -1.065787 -0.300707 0.132778 41 6 0 -2.309854 -2.018177 0.470176 42 1 0 -2.285364 -2.394778 -0.560091 43 1 0 -2.354625 -2.892110 1.129782 44 6 0 -3.527761 -1.136018 0.662841 45 6 0 -3.911462 -0.350220 -0.355403 46 1 0 -3.377477 -0.438382 -1.301398 47 6 0 -4.140192 -1.159669 2.030903 48 1 0 -4.566975 -2.149706 2.238002 49 1 0 -3.383288 -0.977975 2.803022 50 1 0 -4.930539 -0.419842 2.163808 51 6 0 -4.944348 0.715403 -0.338082 52 1 0 -5.590787 0.674487 -1.213018 53 1 0 -5.559040 0.715949 0.558806 54 17 0 -4.136238 2.340190 -0.411777 55 7 0 3.894436 5.175190 -0.336463 56 1 0 4.733016 5.299637 0.225094 57 1 0 4.083195 5.599361 -1.239820 58 1 0 3.163455 5.728067 0.095798 59 1 0 3.196761 2.678903 0.834748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2704534 0.1548736 0.1184049 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2132.1331966606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000385 0.000082 0.000084 Rot= 1.000000 -0.000001 -0.000007 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) = -1298.98374231 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16493873D+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 -0.000083402 0.000062513 -0.000050336 2 6 -0.000282046 0.000262240 0.000080828 3 6 -0.000124983 0.000144790 -0.000129947 4 6 0.000366243 -0.000016459 -0.000618370 5 6 0.000700703 -0.000089857 0.000168954 6 6 -0.000184643 0.000367778 -0.000058974 7 1 0.000232653 -0.000227515 0.000025197 8 1 -0.000489058 0.000310318 0.000012432 9 1 -0.000044805 -0.000535668 0.000678183 10 1 0.000033586 -0.000118276 -0.000102804 11 1 -0.000443636 0.000307209 -0.000000873 12 1 0.000290726 -0.000193004 0.000006252 13 6 0.000742150 0.001172329 0.000030193 14 1 -0.000770976 -0.000850041 -0.000243965 15 1 -0.000251371 -0.000022212 0.000219416 16 1 0.000460302 -0.000011530 0.000035211 17 6 0.000656871 -0.000116411 0.000183765 18 1 0.000033844 -0.000040974 0.000025439 19 1 -0.000175889 -0.000152335 0.000013009 20 1 0.000054586 -0.000008957 -0.000118237 21 6 0.000182795 0.000183307 0.000312888 22 1 0.000050457 0.000139034 -0.000092886 23 1 0.000000540 -0.000140187 -0.000100458 24 1 -0.000248330 -0.000229171 -0.000123921 25 6 -0.000071285 0.000106413 0.000073536 26 1 0.000002558 -0.000015037 0.000013659 27 1 0.000117235 -0.000063723 -0.000062471 28 6 0.000018099 0.000166018 0.000528272 29 1 0.000140690 -0.000092874 -0.000004918 30 1 -0.000012565 -0.000183814 -0.000145219 31 6 0.000237160 -0.000219659 -0.000573179 32 1 0.000007864 -0.000126203 -0.000001448 33 6 -0.000438511 0.000462841 0.000410002 34 6 0.001304402 0.000345914 -0.000778041 35 1 -0.000172645 0.000144564 0.000898067 36 1 -0.000029780 -0.000019724 -0.000165407 37 1 -0.000995508 -0.000437492 -0.000200652 38 6 -0.000298618 -0.000096967 -0.000402015 39 1 -0.000041197 0.000184644 0.000236613 40 1 -0.000068255 -0.000022894 0.000055384 41 6 -0.000526305 0.000533285 -0.000315704 42 1 0.000081852 0.000139609 0.000148104 43 1 0.000010159 -0.000006190 0.000113246 44 6 0.000502939 -0.000034392 -0.000217462 45 6 0.000890756 -0.000815614 0.000130195 46 1 -0.000060759 -0.000023096 0.000143598 47 6 -0.000718644 -0.000615561 0.000745956 48 1 0.000363171 0.001430174 -0.000331654 49 1 -0.000435656 -0.000063849 -0.000292898 50 1 0.000750134 -0.000715992 -0.000024983 51 6 -0.000296325 0.000291480 0.000581225 52 1 -0.000574081 -0.000145979 -0.000615731 53 1 -0.000068986 0.000008040 0.000062880 54 17 -0.000647448 -0.000185273 0.000015781 55 7 0.002745983 0.000080171 -0.000622352 56 1 -0.002142226 0.000055204 -0.001287771 57 1 0.000038583 -0.000560301 0.001131832 58 1 -0.000288025 0.000356782 0.000633458 59 1 -0.000031080 -0.000057426 -0.000030899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745983 RMS 0.000473464 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 = 0.16985 NET REACTION COORDINATE UP TO THIS POINT = 48.10994 # 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 2.602821 1.150376 -0.553263 2 6 0 1.588652 -0.047455 -0.560735 3 6 0 1.624405 -0.964929 0.684400 4 6 0 1.497948 -0.131277 1.967656 5 6 0 2.566535 0.967338 2.013825 6 6 0 2.457120 1.876070 0.797799 7 1 0 0.619487 0.464470 -0.519571 8 1 0 0.524956 0.366919 2.001305 9 1 0 1.564022 -0.784155 2.846708 10 1 0 2.414297 1.548754 2.928466 11 1 0 3.570546 0.541395 2.097886 12 1 0 1.477952 2.372121 0.819343 13 6 0 2.201192 2.146917 -1.653584 14 1 0 2.752786 3.079251 -1.505516 15 1 0 2.434541 1.777417 -2.656444 16 1 0 1.132705 2.384651 -1.613102 17 6 0 4.064087 0.752732 -0.802243 18 1 0 4.185290 0.200132 -1.738541 19 1 0 4.663937 1.662161 -0.889075 20 1 0 4.501593 0.155394 -0.001716 21 6 0 2.849776 -1.879926 0.798635 22 1 0 2.669163 -2.667639 1.536445 23 1 0 3.138243 -2.358794 -0.140003 24 1 0 3.716588 -1.324039 1.149257 25 6 0 1.595332 -0.856884 -1.847039 26 1 0 1.483808 -0.221428 -2.727361 27 1 0 2.518019 -1.427762 -1.978559 28 6 0 0.359539 -1.841359 -1.880800 29 1 0 -0.538107 -1.219678 -1.887560 30 1 0 0.396392 -2.460105 -2.778530 31 6 0 0.274588 -1.955259 0.615960 32 1 0 0.393880 -2.661843 1.442993 33 6 0 0.477755 -2.620506 -0.652508 34 6 0 0.937220 -4.012798 -0.721478 35 1 0 1.525941 -4.231528 -1.612826 36 1 0 1.431389 -4.355086 0.187598 37 1 0 0.005740 -4.602179 -0.812306 38 6 0 -1.050999 -1.187900 0.765982 39 1 0 -1.105231 -0.827028 1.795131 40 1 0 -1.067196 -0.301404 0.129087 41 6 0 -2.310593 -2.016925 0.469969 42 1 0 -2.285671 -2.392417 -0.560373 43 1 0 -2.354420 -2.890877 1.129540 44 6 0 -3.526917 -1.136202 0.664033 45 6 0 -3.910841 -0.352019 -0.354303 46 1 0 -3.376641 -0.439864 -1.300435 47 6 0 -4.139016 -1.157516 2.032587 48 1 0 -4.560704 -2.144706 2.245314 49 1 0 -3.383522 -0.964541 2.803868 50 1 0 -4.931662 -0.422145 2.161028 51 6 0 -4.949702 0.711194 -0.338250 52 1 0 -5.597278 0.664559 -1.214824 53 1 0 -5.565249 0.710726 0.558317 54 17 0 -4.144506 2.337575 -0.412528 55 7 0 3.902601 5.172447 -0.340021 56 1 0 4.740295 5.294186 0.215949 57 1 0 4.086820 5.604145 -1.239472 58 1 0 3.175289 5.722996 0.104524 59 1 0 3.199729 2.678560 0.836544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707042 0.1546161 0.1183032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.9527387661 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000235 0.000059 0.000033 Rot= 1.000000 -0.000002 -0.000002 0.000031 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98379003 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16443627D+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 0.000330327 -0.000100483 0.000112281 2 6 0.000349310 -0.000204450 0.000002082 3 6 0.000063126 -0.000017562 0.000081744 4 6 -0.000474578 -0.000137215 0.000694369 5 6 -0.000205141 0.000086161 -0.000066086 6 6 0.000340943 -0.000413800 0.000040096 7 1 -0.000212470 0.000121103 -0.000015941 8 1 0.000465726 -0.000286758 -0.000020819 9 1 -0.000024606 0.000517215 -0.000635943 10 1 -0.000086889 0.000032863 0.000023179 11 1 0.000390961 -0.000215716 -0.000007842 12 1 -0.000397041 0.000238281 0.000008782 13 6 -0.000040109 -0.000413998 0.000085570 14 1 0.000256742 0.000297923 0.000063776 15 1 -0.000031646 0.000047449 -0.000073201 16 1 -0.000014742 -0.000020960 -0.000000344 17 6 -0.000247087 -0.000150278 0.000051749 18 1 -0.000021839 -0.000025030 -0.000042278 19 1 0.000071809 0.000192785 0.000021443 20 1 0.000038322 -0.000029134 0.000035887 21 6 -0.000229064 -0.000349264 -0.000138029 22 1 -0.000001724 0.000048045 -0.000002194 23 1 -0.000091386 0.000025606 0.000116977 24 1 0.000223267 0.000248878 0.000030264 25 6 0.000082138 0.000064425 -0.000084782 26 1 -0.000039377 -0.000035573 0.000000240 27 1 -0.000103168 0.000063933 0.000035319 28 6 0.000092652 0.000245056 -0.000153747 29 1 -0.000089243 0.000013737 0.000006118 30 1 0.000025823 -0.000006586 0.000089760 31 6 0.000099814 0.000185514 0.000120696 32 1 0.000041635 0.000118388 -0.000051419 33 6 0.000174554 -0.000180061 -0.000450343 34 6 -0.001267308 0.000106968 0.000784756 35 1 0.000550925 -0.000088635 -0.000882508 36 1 -0.000101363 -0.000114913 0.000326006 37 1 0.000617895 0.000201310 -0.000112142 38 6 0.000149447 0.000429661 0.000172583 39 1 -0.000096197 -0.000147702 -0.000214588 40 1 0.000037604 -0.000016666 0.000036964 41 6 0.000133237 -0.000053126 0.000089453 42 1 -0.000009431 -0.000022145 0.000016936 43 1 0.000026175 -0.000116307 0.000066239 44 6 -0.000047314 -0.000039505 0.000291708 45 6 -0.000693614 0.000450803 -0.000421922 46 1 -0.000223702 0.000064359 0.000246066 47 6 0.000914830 0.000805613 0.000373946 48 1 -0.000225636 -0.000623774 0.000037590 49 1 -0.000487762 -0.000342806 -0.000464513 50 1 -0.000176082 0.000203309 0.000060484 51 6 0.000074686 -0.000546150 -0.000507172 52 1 0.000411312 0.000165826 0.000483618 53 1 0.000121131 -0.000037514 -0.000032135 54 17 -0.000968448 -0.000346241 -0.000093238 55 7 -0.000915053 0.000225924 -0.000626317 56 1 0.001165536 0.000110092 0.000668196 57 1 -0.000121098 -0.000091239 0.000212603 58 1 0.000226023 -0.000303768 -0.000391358 59 1 0.000167167 0.000166130 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267308 RMS 0.000316782 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 = 0.16909 NET REACTION COORDINATE UP TO THIS POINT = 48.27904 # 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 2.606090 1.149592 -0.551722 2 6 0 1.589973 -0.047441 -0.560070 3 6 0 1.624449 -0.964534 0.685149 4 6 0 1.497851 -0.130473 1.968417 5 6 0 2.567322 0.967232 2.015010 6 6 0 2.460560 1.875694 0.798902 7 1 0 0.621032 0.466163 -0.519578 8 1 0 0.526042 0.366358 2.001624 9 1 0 1.564889 -0.781732 2.845694 10 1 0 2.413915 1.548439 2.929422 11 1 0 3.571428 0.539461 2.100614 12 1 0 1.481840 2.375816 0.820200 13 6 0 2.205390 2.147072 -1.651182 14 1 0 2.770818 3.073743 -1.511685 15 1 0 2.422320 1.772187 -2.656012 16 1 0 1.140640 2.399046 -1.598678 17 6 0 4.066039 0.750434 -0.800223 18 1 0 4.187895 0.199315 -1.737424 19 1 0 4.668433 1.658936 -0.883375 20 1 0 4.501729 0.150199 -0.000468 21 6 0 2.849227 -1.880263 0.799445 22 1 0 2.667051 -2.669891 1.534939 23 1 0 3.137685 -2.356952 -0.140335 24 1 0 3.716646 -1.324349 1.152521 25 6 0 1.596395 -0.855061 -1.847456 26 1 0 1.485561 -0.219044 -2.727369 27 1 0 2.518303 -1.426822 -1.979095 28 6 0 0.359868 -1.838021 -1.882306 29 1 0 -0.537680 -1.215638 -1.888196 30 1 0 0.396338 -2.456259 -2.780089 31 6 0 0.275371 -1.951828 0.613937 32 1 0 0.393972 -2.658394 1.440935 33 6 0 0.477617 -2.618246 -0.655345 34 6 0 0.936092 -4.010752 -0.722715 35 1 0 1.524982 -4.229318 -1.617546 36 1 0 1.430211 -4.353177 0.186451 37 1 0 0.008235 -4.600559 -0.814665 38 6 0 -1.050567 -1.184619 0.764647 39 1 0 -1.105977 -0.824288 1.793238 40 1 0 -1.067469 -0.298601 0.127293 41 6 0 -2.310257 -2.015835 0.471214 42 1 0 -2.287296 -2.391906 -0.558870 43 1 0 -2.351891 -2.889623 1.132167 44 6 0 -3.527362 -1.135277 0.665238 45 6 0 -3.917080 -0.354960 -0.355460 46 1 0 -3.387533 -0.446106 -1.302480 47 6 0 -4.137731 -1.155039 2.034437 48 1 0 -4.571301 -2.140620 2.240146 49 1 0 -3.381995 -0.981146 2.804708 50 1 0 -4.922435 -0.411499 2.169247 51 6 0 -4.953632 0.706954 -0.338196 52 1 0 -5.602057 0.661630 -1.211939 53 1 0 -5.567281 0.705585 0.559624 54 17 0 -4.150736 2.334300 -0.413076 55 7 0 3.909056 5.171166 -0.343245 56 1 0 4.761109 5.288920 0.197584 57 1 0 4.079374 5.603404 -1.245558 58 1 0 3.190401 5.721452 0.115563 59 1 0 3.206334 2.676889 0.837814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709621 0.1543652 0.1182223 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.7971604230 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000274 0.000033 0.000027 Rot= 1.000000 -0.000006 -0.000019 0.000034 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98381186 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16846449D+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 -0.000362380 -0.000059095 -0.000025261 2 6 0.000407121 0.000656033 -0.000068149 3 6 0.000015689 0.000162669 -0.000193364 4 6 0.000507556 0.000079690 -0.000599968 5 6 0.000167680 -0.000215281 0.000003517 6 6 0.000296593 0.000614287 0.000177298 7 1 0.000101500 -0.000021223 0.000019771 8 1 -0.000434138 0.000297477 0.000040448 9 1 -0.000038472 -0.000423863 0.000535985 10 1 0.000016025 0.000132533 0.000086056 11 1 -0.000137222 0.000070596 -0.000038242 12 1 0.000404396 -0.000269028 -0.000058269 13 6 0.000344762 0.000284127 0.000002164 14 1 -0.000219384 -0.000279740 -0.000001324 15 1 0.000037387 0.000122664 0.000129571 16 1 0.000010082 -0.000104542 -0.000093539 17 6 0.000403216 -0.000323805 0.000179447 18 1 -0.000047299 0.000072962 -0.000030275 19 1 -0.000092936 0.000016368 -0.000050594 20 1 -0.000043774 0.000057009 -0.000100318 21 6 0.000299046 0.000059541 0.000057474 22 1 0.000068576 0.000132050 0.000012671 23 1 0.000032543 0.000016701 0.000174551 24 1 -0.000447665 -0.000315164 -0.000242729 25 6 0.000114688 -0.000005236 0.000173115 26 1 -0.000045415 -0.000008855 0.000034731 27 1 0.000011228 -0.000002136 -0.000005911 28 6 -0.000225050 0.000090164 -0.000293403 29 1 0.000095813 -0.000088902 -0.000006672 30 1 0.000006037 -0.000042894 -0.000131908 31 6 -0.000054532 -0.000221701 0.000161960 32 1 -0.000058314 -0.000074141 -0.000046530 33 6 -0.000033154 0.000117836 0.000584217 34 6 0.000952194 0.000472227 -0.001010341 35 1 -0.000213591 0.000201886 0.000806411 36 1 -0.000008394 -0.000012510 0.000183945 37 1 -0.000881659 -0.000538900 -0.000177932 38 6 -0.000134348 -0.000148843 -0.000244912 39 1 0.000103083 0.000075865 0.000165286 40 1 -0.000079476 0.000015562 0.000005100 41 6 0.000005248 0.000210191 0.000032339 42 1 0.000088406 -0.000105570 -0.000025181 43 1 -0.000014755 0.000241392 -0.000155604 44 6 -0.000356408 0.000542688 -0.000548814 45 6 0.000633997 -0.001038366 0.000987346 46 1 0.000313285 -0.000054667 -0.000423934 47 6 -0.001217335 -0.000848848 -0.000803879 48 1 -0.000020307 0.000384742 -0.000161783 49 1 0.001160544 0.000368385 0.001094008 50 1 0.000177157 -0.000015102 -0.000035343 51 6 -0.000501261 0.000232130 0.000661913 52 1 -0.000317882 0.000030418 -0.000482209 53 1 0.000008089 0.000062372 -0.000025903 54 17 -0.000779281 -0.000207711 -0.000093488 55 7 0.001761455 0.000297395 0.000366174 56 1 -0.001506887 -0.000071089 -0.000617545 57 1 -0.000406201 -0.000091140 0.000494510 58 1 0.000537139 -0.000188800 -0.000385309 59 1 -0.000403013 -0.000340810 0.000008624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761455 RMS 0.000393060 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 = 0.17907 NET REACTION COORDINATE UP TO THIS POINT = 48.45810 # 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 2.607513 1.150216 -0.550909 2 6 0 1.591939 -0.044920 -0.560142 3 6 0 1.625825 -0.963208 0.684705 4 6 0 1.499284 -0.130020 1.968337 5 6 0 2.569647 0.966671 2.016192 6 6 0 2.463530 1.876038 0.800432 7 1 0 0.623642 0.469055 -0.518712 8 1 0 0.526943 0.369523 2.001129 9 1 0 1.563870 -0.782987 2.847300 10 1 0 2.417896 1.549990 2.930310 11 1 0 3.573231 0.537853 2.100861 12 1 0 1.485500 2.374216 0.821221 13 6 0 2.207382 2.148450 -1.649418 14 1 0 2.775621 3.072811 -1.510456 15 1 0 2.421155 1.774461 -2.654828 16 1 0 1.143777 2.402538 -1.594704 17 6 0 4.067285 0.750219 -0.800040 18 1 0 4.186900 0.205200 -1.741311 19 1 0 4.669703 1.658745 -0.877465 20 1 0 4.502620 0.144989 -0.003846 21 6 0 2.849573 -1.880534 0.799607 22 1 0 2.665529 -2.671205 1.533703 23 1 0 3.140603 -2.355388 -0.139836 24 1 0 3.715163 -1.327325 1.156405 25 6 0 1.596877 -0.854114 -1.846793 26 1 0 1.486078 -0.217869 -2.726735 27 1 0 2.518488 -1.426460 -1.978678 28 6 0 0.359319 -1.836823 -1.882942 29 1 0 -0.537516 -1.213849 -1.889598 30 1 0 0.396420 -2.454771 -2.781103 31 6 0 0.274814 -1.951895 0.615060 32 1 0 0.393308 -2.658772 1.441856 33 6 0 0.477124 -2.617007 -0.654345 34 6 0 0.934161 -4.010557 -0.723603 35 1 0 1.522941 -4.228412 -1.615038 36 1 0 1.426335 -4.351866 0.186755 37 1 0 0.003531 -4.601107 -0.814495 38 6 0 -1.050743 -1.184627 0.765206 39 1 0 -1.105767 -0.823074 1.793829 40 1 0 -1.067769 -0.298774 0.127379 41 6 0 -2.309625 -2.015437 0.470644 42 1 0 -2.284835 -2.393564 -0.559171 43 1 0 -2.352779 -2.887983 1.131273 44 6 0 -3.527761 -1.135544 0.664451 45 6 0 -3.916744 -0.355672 -0.354999 46 1 0 -3.385821 -0.445133 -1.303391 47 6 0 -4.139255 -1.157549 2.033440 48 1 0 -4.608731 -2.127831 2.222912 49 1 0 -3.375887 -1.018000 2.809385 50 1 0 -4.894893 -0.388330 2.179212 51 6 0 -4.957545 0.705364 -0.336823 52 1 0 -5.607370 0.658320 -1.210906 53 1 0 -5.569666 0.704047 0.561868 54 17 0 -4.155877 2.333146 -0.413936 55 7 0 3.915527 5.169471 -0.346180 56 1 0 4.765426 5.301932 0.188531 57 1 0 4.073172 5.598501 -1.253030 58 1 0 3.195525 5.716377 0.110917 59 1 0 3.207228 2.676656 0.839987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710558 0.1541798 0.1181302 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.4855673133 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000054 0.000068 -0.000017 Rot= 1.000000 0.000008 -0.000012 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) = -1298.98383626 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16763421D+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 0.000421769 0.000114580 0.000174989 2 6 -0.000174027 -0.000558283 0.000245831 3 6 -0.000150689 -0.000110138 0.000176536 4 6 -0.000463912 -0.000029645 0.000695857 5 6 0.000260142 0.000187208 0.000094502 6 6 -0.000053680 -0.000812663 -0.000087165 7 1 -0.000211762 -0.000014674 -0.000012693 8 1 0.000457612 -0.000292283 -0.000011854 9 1 -0.000063828 0.000431347 -0.000609515 10 1 -0.000035639 -0.000335050 -0.000147727 11 1 -0.000036975 0.000070154 0.000021535 12 1 -0.000452372 0.000243102 0.000092450 13 6 0.000450321 0.000214267 0.000101877 14 1 -0.000120734 0.000077128 0.000025367 15 1 0.000124831 -0.000076834 -0.000060212 16 1 -0.000299274 0.000039807 -0.000069870 17 6 0.000103337 -0.000364906 -0.000084414 18 1 0.000161942 0.000066270 0.000147043 19 1 0.000138501 0.000165195 -0.000145196 20 1 -0.000142455 0.000003889 -0.000139921 21 6 -0.000509472 -0.000326844 0.000109807 22 1 -0.000021132 0.000142240 -0.000112749 23 1 -0.000001446 -0.000108058 -0.000076084 24 1 0.000455896 0.000350826 0.000035260 25 6 -0.000001072 0.000172009 -0.000265462 26 1 0.000043978 -0.000098637 0.000037559 27 1 -0.000033091 0.000054794 0.000013671 28 6 0.000381511 0.000167026 0.000582675 29 1 -0.000049833 -0.000046767 0.000044368 30 1 0.000009030 -0.000044851 0.000078122 31 6 0.000243053 0.000148359 -0.000215976 32 1 0.000053965 0.000027822 -0.000072218 33 6 -0.000367128 -0.000164889 -0.000562056 34 6 -0.001349266 0.000535346 0.000847779 35 1 0.000699361 -0.000242068 -0.000796938 36 1 0.000179865 -0.000260830 0.000245095 37 1 0.000500086 0.000420990 -0.000171737 38 6 -0.000023891 0.000366051 -0.000081449 39 1 -0.000004195 -0.000059252 -0.000052413 40 1 0.000028082 -0.000019700 0.000039633 41 6 -0.000389453 0.000256250 -0.000376894 42 1 -0.000015098 0.000177520 0.000199431 43 1 0.000053115 -0.000376119 0.000323778 44 6 0.000579279 -0.000473957 0.000418041 45 6 -0.000411928 0.000526204 -0.000843397 46 1 -0.000331010 0.000125775 0.000582530 47 6 0.001558484 0.000664326 0.000630861 48 1 -0.000119148 -0.000698192 0.000231446 49 1 -0.000789109 -0.000470262 -0.000968533 50 1 -0.000672421 0.000556038 0.000062606 51 6 0.000311241 -0.000415673 -0.000228507 52 1 0.000138334 0.000004905 0.000192458 53 1 -0.000037942 -0.000065679 0.000012260 54 17 -0.000872267 -0.000195932 -0.000109699 55 7 0.000050046 -0.000003926 -0.002076349 56 1 0.001139404 0.000128019 0.000550389 57 1 -0.000003840 -0.000535256 0.000931364 58 1 -0.000812171 0.000362865 0.000457174 59 1 0.000477074 0.000401054 -0.000023264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076349 RMS 0.000412218 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 = 0.17424 NET REACTION COORDINATE UP TO THIS POINT = 48.63234 # 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 2.609606 1.149917 -0.549863 2 6 0 1.591424 -0.046101 -0.558678 3 6 0 1.624514 -0.964320 0.685982 4 6 0 1.499579 -0.130036 1.969389 5 6 0 2.570536 0.966413 2.016999 6 6 0 2.465356 1.875242 0.801325 7 1 0 0.622706 0.468291 -0.518388 8 1 0 0.528467 0.368461 2.003075 9 1 0 1.565661 -0.782302 2.845904 10 1 0 2.417114 1.546117 2.931760 11 1 0 3.573790 0.538864 2.103359 12 1 0 1.487500 2.377072 0.822459 13 6 0 2.210205 2.149431 -1.649027 14 1 0 2.763120 3.078708 -1.497490 15 1 0 2.442693 1.784790 -2.653248 16 1 0 1.143356 2.388605 -1.608503 17 6 0 4.069127 0.748697 -0.800065 18 1 0 4.189321 0.204054 -1.741075 19 1 0 4.673561 1.656950 -0.878282 20 1 0 4.503573 0.142193 -0.004405 21 6 0 2.848567 -1.881043 0.799792 22 1 0 2.665143 -2.671068 1.534677 23 1 0 3.137782 -2.357550 -0.140347 24 1 0 3.717405 -1.325789 1.153027 25 6 0 1.597501 -0.853073 -1.846449 26 1 0 1.486872 -0.216608 -2.725743 27 1 0 2.519366 -1.424766 -1.978611 28 6 0 0.360662 -1.836017 -1.881768 29 1 0 -0.536818 -1.213692 -1.888600 30 1 0 0.397447 -2.454247 -2.779806 31 6 0 0.274789 -1.950355 0.613500 32 1 0 0.392643 -2.657816 1.439649 33 6 0 0.476225 -2.616535 -0.655987 34 6 0 0.934075 -4.008050 -0.723727 35 1 0 1.524880 -4.228222 -1.617818 36 1 0 1.427934 -4.354116 0.184655 37 1 0 0.005636 -4.596188 -0.818701 38 6 0 -1.050954 -1.183247 0.763198 39 1 0 -1.104101 -0.821369 1.791698 40 1 0 -1.068376 -0.298149 0.124659 41 6 0 -2.310488 -2.015044 0.471053 42 1 0 -2.287000 -2.393094 -0.558080 43 1 0 -2.350926 -2.888159 1.134248 44 6 0 -3.526586 -1.134683 0.665362 45 6 0 -3.917715 -0.355808 -0.354997 46 1 0 -3.386723 -0.444863 -1.302527 47 6 0 -4.137610 -1.156983 2.034378 48 1 0 -4.638029 -2.118924 2.208335 49 1 0 -3.369520 -1.063498 2.807082 50 1 0 -4.872116 -0.365239 2.194427 51 6 0 -4.958578 0.703669 -0.336562 52 1 0 -5.608756 0.655232 -1.210428 53 1 0 -5.571537 0.701618 0.561901 54 17 0 -4.159904 2.332643 -0.414374 55 7 0 3.916484 5.169263 -0.348280 56 1 0 4.772708 5.312764 0.178375 57 1 0 4.068781 5.580667 -1.260703 58 1 0 3.198787 5.723009 0.109429 59 1 0 3.212749 2.675168 0.840956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2711271 0.1540835 0.1180901 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.4498331393 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000204 -0.000076 -0.000121 Rot= 1.000000 -0.000002 -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) = -1298.98382481 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16614034D+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 -0.000379338 -0.000268778 -0.000277917 2 6 0.000444018 0.000630758 -0.000143523 3 6 0.000147352 0.000473923 -0.000390019 4 6 0.000403967 -0.000083351 -0.000584656 5 6 -0.000279034 -0.000391102 -0.000231271 6 6 0.000341209 0.000854837 0.000120410 7 1 0.000236862 -0.000020221 0.000066526 8 1 -0.000383471 0.000222945 0.000025485 9 1 -0.000047617 -0.000382562 0.000642790 10 1 -0.000078286 0.000431071 0.000282423 11 1 0.000308467 -0.000273161 -0.000081333 12 1 0.000397145 -0.000252988 -0.000038434 13 6 0.000180909 -0.001151670 0.000374652 14 1 0.000672815 0.001143493 0.000183040 15 1 0.000151341 -0.000371160 -0.000300205 16 1 -0.000812617 0.000205130 0.000107347 17 6 0.000350323 0.000145192 0.000181767 18 1 -0.000034282 -0.000072458 -0.000072072 19 1 -0.000273541 -0.000262330 0.000057516 20 1 -0.000031615 0.000128710 -0.000083584 21 6 0.000817975 0.000123089 0.000022925 22 1 0.000164524 0.000182374 -0.000003552 23 1 -0.000152760 0.000119213 0.000372829 24 1 -0.000956127 -0.000587236 -0.000301000 25 6 0.000128314 -0.000056488 0.000331914 26 1 -0.000091120 0.000133473 -0.000133888 27 1 -0.000010803 -0.000040975 0.000021764 28 6 -0.000394236 0.000246729 -0.001056967 29 1 0.000071043 0.000011965 -0.000014124 30 1 0.000022545 0.000068195 -0.000057368 31 6 -0.000021417 -0.000243540 0.000070489 32 1 -0.000092791 -0.000081265 0.000087740 33 6 0.000607998 0.000423747 0.001036709 34 6 0.001643952 -0.000570712 -0.001318133 35 1 -0.000583094 0.000509433 0.001020993 36 1 -0.000352728 0.000244812 0.000160636 37 1 -0.000952694 -0.000724790 -0.000121859 38 6 0.000013265 0.000040711 0.000085460 39 1 -0.000176497 0.000067888 -0.000015558 40 1 -0.000038833 0.000061553 0.000007100 41 6 0.000426528 -0.000409079 0.000565850 42 1 0.000031925 -0.000112330 -0.000149542 43 1 -0.000082462 0.000549579 -0.000486954 44 6 -0.000444642 0.000256040 -0.000177941 45 6 0.000222981 -0.000130204 0.000200584 46 1 -0.000150879 0.000030754 0.000104210 47 6 -0.002319312 -0.000883722 -0.000405571 48 1 0.000557554 0.001347691 -0.000249921 49 1 0.000537686 0.000585258 0.000903838 50 1 0.001288910 -0.001126955 -0.000059731 51 6 -0.000359208 -0.000170279 -0.000120268 52 1 0.000167159 0.000042540 0.000208973 53 1 0.000112750 -0.000077373 -0.000071382 54 17 -0.000816243 -0.000109537 -0.000119899 55 7 0.000631792 0.000003931 0.002718305 56 1 -0.000764161 -0.000371871 -0.000451257 57 1 -0.000128826 0.000899577 -0.001462922 58 1 0.000626335 -0.000561218 -0.000947618 59 1 -0.000499007 -0.000397257 -0.000033806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002718305 RMS 0.000541699 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 = 0.17450 NET REACTION COORDINATE UP TO THIS POINT = 48.80684 # 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 2.610552 1.149537 -0.549609 2 6 0 1.593641 -0.043454 -0.558769 3 6 0 1.625894 -0.962632 0.685631 4 6 0 1.499214 -0.130709 1.969550 5 6 0 2.571400 0.964456 2.017464 6 6 0 2.467850 1.875517 0.801928 7 1 0 0.625429 0.470901 -0.517250 8 1 0 0.527604 0.369093 2.001681 9 1 0 1.562894 -0.783512 2.847762 10 1 0 2.420825 1.547852 2.931987 11 1 0 3.574678 0.532778 2.101712 12 1 0 1.491060 2.376522 0.822997 13 6 0 2.212703 2.148691 -1.648587 14 1 0 2.760620 3.082971 -1.487213 15 1 0 2.461758 1.788658 -2.651556 16 1 0 1.142052 2.380515 -1.619109 17 6 0 4.070383 0.747630 -0.799459 18 1 0 4.191344 0.195728 -1.736090 19 1 0 4.673220 1.654354 -0.885271 20 1 0 4.504465 0.147827 -0.000639 21 6 0 2.848716 -1.881074 0.800452 22 1 0 2.664877 -2.671104 1.535331 23 1 0 3.138323 -2.356746 -0.139119 24 1 0 3.714341 -1.327990 1.156616 25 6 0 1.598770 -0.851116 -1.846160 26 1 0 1.488500 -0.213374 -2.725114 27 1 0 2.519902 -1.423796 -1.978593 28 6 0 0.361063 -1.833043 -1.883490 29 1 0 -0.535829 -1.210007 -1.889585 30 1 0 0.398179 -2.450617 -2.781796 31 6 0 0.275084 -1.950072 0.614151 32 1 0 0.391927 -2.657972 1.440204 33 6 0 0.477962 -2.614126 -0.654991 34 6 0 0.931387 -4.009837 -0.725234 35 1 0 1.522399 -4.228115 -1.614239 36 1 0 1.419156 -4.351664 0.186578 37 1 0 -0.000192 -4.597853 -0.819799 38 6 0 -1.050705 -1.182418 0.764513 39 1 0 -1.107733 -0.820581 1.793149 40 1 0 -1.068109 -0.296449 0.127115 41 6 0 -2.309162 -2.014608 0.470252 42 1 0 -2.284292 -2.391628 -0.559395 43 1 0 -2.352246 -2.886876 1.130196 44 6 0 -3.527000 -1.135247 0.665467 45 6 0 -3.919669 -0.357032 -0.354649 46 1 0 -3.393161 -0.447692 -1.303258 47 6 0 -4.137452 -1.157485 2.035076 48 1 0 -4.666067 -2.103009 2.200410 49 1 0 -3.363816 -1.088812 2.811614 50 1 0 -4.842218 -0.345155 2.204780 51 6 0 -4.961247 0.701203 -0.335849 52 1 0 -5.611654 0.653067 -1.208429 53 1 0 -5.572849 0.697632 0.563316 54 17 0 -4.165079 2.331885 -0.415192 55 7 0 3.921342 5.168627 -0.349789 56 1 0 4.780317 5.319817 0.168331 57 1 0 4.056686 5.584231 -1.267843 58 1 0 3.201760 5.713754 0.109020 59 1 0 3.214103 2.674148 0.842130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2711936 0.1539198 0.1180173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2131.2065481626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000044 0.000062 0.000026 Rot= 1.000000 0.000022 -0.000011 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) = -1298.98382525 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16764847D+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 0.000542891 0.000297822 -0.000061944 2 6 -0.000206711 -0.000781298 0.000283813 3 6 -0.000071407 -0.000319950 0.000037436 4 6 -0.000122710 0.000350451 0.000237519 5 6 0.000592238 0.000300665 0.000158243 6 6 0.000027394 -0.001023270 0.000138791 7 1 -0.000090871 0.000024146 -0.000005048 8 1 0.000183098 -0.000047051 0.000047047 9 1 -0.000017633 0.000144479 -0.000249806 10 1 0.000029780 -0.000431057 -0.000249984 11 1 -0.000507167 0.000369559 0.000032852 12 1 -0.000368073 0.000169930 0.000023432 13 6 0.000775558 0.000812867 -0.000051225 14 1 -0.000517580 -0.000426088 -0.000280040 15 1 -0.000330423 -0.000099245 0.000160843 16 1 0.000386156 -0.000004198 0.000056190 17 6 -0.000576534 -0.000152308 -0.000326802 18 1 -0.000216171 -0.000052231 -0.000148988 19 1 0.000293076 0.000599792 0.000089912 20 1 0.000456895 -0.000410346 0.000705094 21 6 -0.000554953 -0.000369893 0.000042105 22 1 -0.000077970 0.000142812 -0.000152307 23 1 0.000063890 -0.000077418 -0.000003328 24 1 0.000656835 0.000364255 -0.000003747 25 6 -0.000185756 0.000215314 -0.000317958 26 1 0.000086889 -0.000036088 0.000007716 27 1 0.000062654 0.000035164 0.000014911 28 6 0.000433025 0.000029453 0.000809398 29 1 -0.000008426 -0.000056056 0.000011629 30 1 -0.000015302 -0.000073622 0.000029204 31 6 -0.000001987 0.000309138 0.000207648 32 1 0.000103603 0.000029327 0.000007525 33 6 -0.000689005 -0.000813831 -0.001276546 34 6 -0.001723398 0.001428403 0.001162320 35 1 0.000962224 -0.000288808 -0.001165251 36 1 0.000427493 -0.000537784 0.000495784 37 1 0.000388154 0.000412810 -0.000163921 38 6 -0.000205025 0.000097110 0.000071469 39 1 0.000224550 -0.000136860 -0.000117995 40 1 -0.000012315 -0.000005940 -0.000090202 41 6 -0.000379471 0.000708602 -0.000580936 42 1 -0.000035396 0.000023743 -0.000108144 43 1 0.000148239 -0.000716822 0.000575892 44 6 0.000246373 -0.000102985 -0.000173588 45 6 -0.000157443 -0.000118245 0.000425587 46 1 0.000447578 -0.000020773 -0.000408063 47 6 0.001873391 0.000298874 0.001335746 48 1 0.000171043 0.000049357 0.000041620 49 1 -0.001427068 -0.000252949 -0.001372106 50 1 -0.000576408 0.000171442 0.000049842 51 6 -0.000150301 0.000072061 0.000426876 52 1 -0.000198152 -0.000117375 -0.000233640 53 1 -0.000026538 0.000062296 0.000025189 54 17 -0.000811253 -0.000257625 -0.000043562 55 7 0.001306679 0.000228663 -0.002784596 56 1 -0.000224808 0.000078148 -0.000259810 57 1 0.000162424 -0.000951876 0.001981868 58 1 -0.000914866 0.000615458 0.000921265 59 1 0.000348993 0.000239851 0.000014766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784596 RMS 0.000546878 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 = 0.16629 NET REACTION COORDINATE UP TO THIS POINT = 48.97313 # 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 2.614331 1.150253 -0.548025 2 6 0 1.594994 -0.044733 -0.558121 3 6 0 1.626469 -0.963600 0.685535 4 6 0 1.500585 -0.130376 1.969554 5 6 0 2.573416 0.964195 2.018792 6 6 0 2.470067 1.873830 0.803989 7 1 0 0.627571 0.471934 -0.516239 8 1 0 0.529623 0.369914 2.002144 9 1 0 1.563549 -0.783684 2.847238 10 1 0 2.421130 1.544559 2.933800 11 1 0 3.575924 0.534341 2.104394 12 1 0 1.493129 2.376528 0.824326 13 6 0 2.218901 2.150104 -1.647937 14 1 0 2.764977 3.083165 -1.488256 15 1 0 2.465890 1.787919 -2.649917 16 1 0 1.149200 2.381971 -1.618485 17 6 0 4.073520 0.747028 -0.796020 18 1 0 4.192739 0.195389 -1.733335 19 1 0 4.678746 1.654341 -0.879378 20 1 0 4.506609 0.144904 0.004333 21 6 0 2.849058 -1.882720 0.800292 22 1 0 2.663754 -2.672932 1.534024 23 1 0 3.139433 -2.358167 -0.139434 24 1 0 3.717086 -1.329768 1.155592 25 6 0 1.599047 -0.850137 -1.846727 26 1 0 1.489182 -0.211949 -2.725257 27 1 0 2.520342 -1.422542 -1.979370 28 6 0 0.361017 -1.831802 -1.883419 29 1 0 -0.535430 -1.208287 -1.889949 30 1 0 0.397855 -2.449103 -2.782079 31 6 0 0.273574 -1.948793 0.613211 32 1 0 0.390311 -2.657235 1.438805 33 6 0 0.475059 -2.613737 -0.657087 34 6 0 0.931266 -4.005572 -0.725204 35 1 0 1.523698 -4.223827 -1.617527 36 1 0 1.421779 -4.351546 0.185090 37 1 0 0.001476 -4.593442 -0.822259 38 6 0 -1.051999 -1.181386 0.763094 39 1 0 -1.106893 -0.820071 1.791457 40 1 0 -1.069878 -0.295896 0.124780 41 6 0 -2.310250 -2.013994 0.469036 42 1 0 -2.285057 -2.390000 -0.561110 43 1 0 -2.349995 -2.888738 1.129534 44 6 0 -3.527263 -1.135147 0.665675 45 6 0 -3.920793 -0.357990 -0.354186 46 1 0 -3.391698 -0.446587 -1.303285 47 6 0 -4.134714 -1.154129 2.036723 48 1 0 -4.675819 -2.094135 2.198946 49 1 0 -3.360723 -1.102579 2.809398 50 1 0 -4.830802 -0.333222 2.211606 51 6 0 -4.965891 0.697735 -0.333758 52 1 0 -5.619224 0.645720 -1.205099 53 1 0 -5.575905 0.692743 0.566630 54 17 0 -4.172963 2.329759 -0.416257 55 7 0 3.926936 5.169622 -0.355089 56 1 0 4.788641 5.310665 0.161033 57 1 0 4.062164 5.593177 -1.265016 58 1 0 3.211512 5.713567 0.116952 59 1 0 3.218064 2.671986 0.845104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713259 0.1536717 0.1179034 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.9051740669 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000376 0.000030 0.000105 Rot= 1.000000 -0.000023 -0.000005 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) = -1298.98387291 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17171375D+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 -0.000107058 -0.000512273 -0.000062954 2 6 0.000152901 0.000739706 -0.000100495 3 6 -0.000122932 -0.000009139 0.000026585 4 6 0.000130843 -0.000299918 0.000132566 5 6 -0.000290292 -0.000392815 0.000020784 6 6 0.000123415 0.000656144 -0.000175293 7 1 0.000100976 -0.000119071 -0.000000278 8 1 -0.000025580 0.000041603 -0.000032120 9 1 -0.000014099 0.000097238 -0.000116898 10 1 -0.000046099 0.000184999 0.000117849 11 1 0.000205779 -0.000176662 0.000000572 12 1 0.000145779 -0.000080975 0.000037794 13 6 0.000021660 -0.000712560 0.000354192 14 1 0.000403439 0.000648548 0.000017358 15 1 -0.000075959 -0.000166413 -0.000206020 16 1 -0.000262631 0.000131648 0.000066235 17 6 0.000461658 -0.000234439 0.000390065 18 1 0.000067899 0.000099372 0.000040512 19 1 -0.000281601 -0.000321088 0.000005179 20 1 -0.000048366 0.000279410 -0.000343921 21 6 0.000117470 0.000146756 -0.000071575 22 1 0.000051624 0.000023425 0.000096110 23 1 -0.000126637 -0.000029296 0.000063225 24 1 -0.000330318 -0.000140479 -0.000096101 25 6 0.000078362 0.000020026 0.000151241 26 1 -0.000043491 0.000017719 0.000010919 27 1 0.000001027 -0.000096696 -0.000040439 28 6 -0.000038982 0.000167077 -0.000391233 29 1 -0.000046292 0.000024284 -0.000028989 30 1 -0.000013576 0.000009856 -0.000002770 31 6 0.000150170 -0.000119459 -0.000324678 32 1 0.000010192 0.000006400 0.000024682 33 6 0.000309378 0.000823470 0.000809296 34 6 0.000810057 -0.000654141 -0.000797240 35 1 -0.000252975 0.000159292 0.000591387 36 1 -0.000242661 0.000111958 0.000000230 37 1 -0.000314783 -0.000312364 -0.000146908 38 6 0.000157555 0.000145465 -0.000148344 39 1 -0.000070960 0.000121854 0.000161932 40 1 0.000031870 -0.000004929 0.000057838 41 6 0.000213832 -0.000461291 0.000315521 42 1 -0.000108956 0.000014335 -0.000000099 43 1 -0.000067238 0.000380088 -0.000265915 44 6 0.000248072 -0.000145407 0.000228912 45 6 -0.000216760 0.000348767 -0.000555710 46 1 -0.000314705 0.000040292 0.000363716 47 6 -0.000673301 -0.000194770 0.000097031 48 1 0.000310131 0.000466270 -0.000071611 49 1 0.000014903 0.000227109 0.000110872 50 1 0.000325340 -0.000564433 -0.000066590 51 6 -0.000061868 -0.000193808 -0.000189814 52 1 0.000238003 0.000053545 0.000180756 53 1 0.000109454 0.000079208 -0.000004517 54 17 -0.000992376 -0.000284588 -0.000068615 55 7 -0.000340206 -0.000095512 0.001600506 56 1 -0.000044520 -0.000087455 -0.000045390 57 1 0.000159894 0.000617737 -0.001201952 58 1 0.000552845 -0.000469834 -0.000489964 59 1 -0.000129304 -0.000003790 -0.000027431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600506 RMS 0.000319249 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 = 0.16470 NET REACTION COORDINATE UP TO THIS POINT = 49.13782 # 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 2.616094 1.148587 -0.547692 2 6 0 1.595920 -0.041959 -0.558245 3 6 0 1.625742 -0.962921 0.685524 4 6 0 1.500325 -0.131082 1.969743 5 6 0 2.573020 0.963327 2.019628 6 6 0 2.472702 1.874932 0.803724 7 1 0 0.628723 0.474104 -0.516691 8 1 0 0.529713 0.370341 2.001958 9 1 0 1.563327 -0.783936 2.846699 10 1 0 2.418968 1.544202 2.934456 11 1 0 3.575696 0.532496 2.107977 12 1 0 1.496897 2.378469 0.824186 13 6 0 2.222514 2.149298 -1.646977 14 1 0 2.787704 3.075372 -1.500508 15 1 0 2.448506 1.778037 -2.650952 16 1 0 1.157015 2.400216 -1.602560 17 6 0 4.076069 0.744187 -0.793246 18 1 0 4.198237 0.195778 -1.731751 19 1 0 4.680595 1.650929 -0.873408 20 1 0 4.508590 0.142667 0.006042 21 6 0 2.846959 -1.883797 0.799691 22 1 0 2.660223 -2.674818 1.532824 23 1 0 3.137060 -2.358767 -0.140648 24 1 0 3.715113 -1.332967 1.156604 25 6 0 1.599859 -0.848918 -1.846290 26 1 0 1.490359 -0.210945 -2.725049 27 1 0 2.520355 -1.422613 -1.979265 28 6 0 0.361337 -1.829364 -1.883526 29 1 0 -0.535312 -1.205672 -1.889711 30 1 0 0.397581 -2.446675 -2.782059 31 6 0 0.274028 -1.948056 0.612849 32 1 0 0.389724 -2.656704 1.438138 33 6 0 0.477371 -2.611043 -0.655961 34 6 0 0.933106 -4.005127 -0.728825 35 1 0 1.524808 -4.220638 -1.618474 36 1 0 1.422788 -4.350950 0.181208 37 1 0 0.001829 -4.592008 -0.826399 38 6 0 -1.051502 -1.179899 0.761703 39 1 0 -1.106840 -0.815169 1.789358 40 1 0 -1.069922 -0.296099 0.121097 41 6 0 -2.309963 -2.013487 0.470083 42 1 0 -2.288073 -2.390110 -0.559805 43 1 0 -2.350048 -2.886125 1.131342 44 6 0 -3.526852 -1.134575 0.666844 45 6 0 -3.924490 -0.359451 -0.353850 46 1 0 -3.400585 -0.450025 -1.303940 47 6 0 -4.133741 -1.153040 2.038456 48 1 0 -4.667446 -2.094764 2.204544 49 1 0 -3.360276 -1.090101 2.811456 50 1 0 -4.834996 -0.338031 2.210953 51 6 0 -4.969771 0.695011 -0.332078 52 1 0 -5.625976 0.641403 -1.200595 53 1 0 -5.576493 0.690122 0.570435 54 17 0 -4.179339 2.328204 -0.417854 55 7 0 3.933128 5.170069 -0.358380 56 1 0 4.802800 5.288819 0.152367 57 1 0 4.060847 5.619715 -1.260998 58 1 0 3.225764 5.706824 0.133010 59 1 0 3.221705 2.671691 0.845447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2714349 0.1534672 0.1178093 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.7125399785 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000220 0.000045 0.000160 Rot= 1.000000 -0.000024 -0.000013 0.000032 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98389718 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17038518D+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 0.000559509 0.000588469 0.000305278 2 6 -0.000035263 -0.000906075 0.000217977 3 6 0.000203688 0.000064082 -0.000193610 4 6 -0.000113023 0.000466776 -0.000313219 5 6 0.000351404 0.000220453 -0.000111419 6 6 0.000194405 -0.000772853 0.000468036 7 1 -0.000136080 0.000114424 -0.000014876 8 1 0.000035273 -0.000100204 0.000033642 9 1 -0.000037261 -0.000211525 0.000299424 10 1 0.000031160 0.000051264 -0.000047164 11 1 -0.000193567 0.000094335 -0.000127492 12 1 -0.000170167 0.000071535 -0.000024630 13 6 0.000570913 0.000412604 0.000084090 14 1 -0.000384284 -0.000323552 -0.000025110 15 1 -0.000070923 -0.000021292 -0.000012998 16 1 0.000127791 -0.000056749 -0.000038856 17 6 -0.000319136 0.000094104 -0.000207667 18 1 -0.000019870 -0.000126916 -0.000059911 19 1 0.000087933 0.000328718 -0.000105951 20 1 0.000065461 -0.000382663 0.000288315 21 6 0.000143992 -0.000116149 0.000009156 22 1 0.000060895 0.000200516 -0.000118500 23 1 -0.000119654 0.000063874 0.000235413 24 1 -0.000048142 0.000028487 -0.000074845 25 6 -0.000068183 0.000174269 -0.000209570 26 1 0.000022243 -0.000043358 0.000000881 27 1 0.000052082 0.000046702 0.000051989 28 6 0.000006076 0.000228324 0.000376382 29 1 0.000110142 -0.000094192 0.000005294 30 1 0.000021959 -0.000059655 0.000006893 31 6 -0.000203787 0.000416221 0.000363898 32 1 0.000075741 -0.000002761 0.000185698 33 6 -0.000141814 -0.000700729 -0.001447154 34 6 -0.001055623 0.000925450 0.001204357 35 1 0.000767454 -0.000186881 -0.001072321 36 1 -0.000022531 -0.000262026 0.000286233 37 1 0.000148964 0.000004243 -0.000117389 38 6 -0.000105238 0.000061879 -0.000047019 39 1 0.000036689 -0.000108142 -0.000125963 40 1 0.000066658 -0.000020748 0.000048997 41 6 -0.000029118 0.000363877 -0.000141699 42 1 0.000150313 -0.000066090 -0.000032228 43 1 0.000031001 -0.000242546 0.000147892 44 6 -0.000327045 0.000219874 -0.000020626 45 6 -0.000099627 -0.000247312 0.000580695 46 1 0.000354965 -0.000056178 -0.000418949 47 6 0.000637332 0.000280945 0.000091485 48 1 -0.000018671 -0.000449029 0.000076358 49 1 -0.000082024 -0.000036824 -0.000115289 50 1 -0.000355232 0.000231170 -0.000072840 51 6 -0.000278979 0.000033919 0.000278937 52 1 0.000108136 0.000071116 -0.000094427 53 1 0.000015577 0.000141247 0.000003800 54 17 -0.000972503 -0.000339787 -0.000115914 55 7 0.000723864 0.001091601 -0.001229298 56 1 -0.001121505 0.000174497 -0.000623754 57 1 0.000141818 -0.000946575 0.001659140 58 1 0.000605382 -0.000377036 0.000063152 59 1 0.000020433 -0.000007132 -0.000012724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659140 RMS 0.000383173 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 = 0.17783 NET REACTION COORDINATE UP TO THIS POINT = 49.31565 # 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 2.618685 1.149911 -0.545866 2 6 0 1.596827 -0.043967 -0.557628 3 6 0 1.627103 -0.962412 0.685446 4 6 0 1.501329 -0.129806 1.969987 5 6 0 2.575297 0.963747 2.020408 6 6 0 2.473869 1.873406 0.805968 7 1 0 0.630043 0.474603 -0.516289 8 1 0 0.530654 0.370553 2.001713 9 1 0 1.562928 -0.783856 2.848046 10 1 0 2.422964 1.546470 2.934772 11 1 0 3.577455 0.532165 2.106026 12 1 0 1.497263 2.376679 0.825514 13 6 0 2.224414 2.149941 -1.644895 14 1 0 2.797032 3.071153 -1.506745 15 1 0 2.435335 1.773602 -2.650196 16 1 0 1.161947 2.410664 -1.589869 17 6 0 4.076969 0.744153 -0.793236 18 1 0 4.198048 0.197246 -1.733023 19 1 0 4.683718 1.650480 -0.870508 20 1 0 4.508279 0.136477 0.003921 21 6 0 2.849340 -1.881864 0.800428 22 1 0 2.661818 -2.675618 1.530074 23 1 0 3.140755 -2.353454 -0.140657 24 1 0 3.715578 -1.331552 1.161779 25 6 0 1.600239 -0.848778 -1.846736 26 1 0 1.491001 -0.210656 -2.725266 27 1 0 2.520893 -1.422421 -1.979375 28 6 0 0.360735 -1.828867 -1.884949 29 1 0 -0.534831 -1.204394 -1.890955 30 1 0 0.397551 -2.445499 -2.784033 31 6 0 0.274182 -1.946689 0.611394 32 1 0 0.390241 -2.655037 1.437512 33 6 0 0.475015 -2.612021 -0.659601 34 6 0 0.931453 -4.004259 -0.727638 35 1 0 1.523565 -4.221126 -1.621267 36 1 0 1.420876 -4.349962 0.182685 37 1 0 0.003250 -4.593836 -0.824498 38 6 0 -1.051825 -1.179222 0.761334 39 1 0 -1.107403 -0.816617 1.789309 40 1 0 -1.069903 -0.294330 0.122508 41 6 0 -2.310056 -2.012217 0.469443 42 1 0 -2.286059 -2.389300 -0.560437 43 1 0 -2.349752 -2.885702 1.129988 44 6 0 -3.528836 -1.134873 0.666819 45 6 0 -3.926857 -0.360491 -0.353483 46 1 0 -3.401361 -0.450230 -1.304482 47 6 0 -4.132950 -1.152822 2.039075 48 1 0 -4.631861 -2.111557 2.220668 49 1 0 -3.362487 -1.051290 2.809709 50 1 0 -4.862414 -0.361143 2.198967 51 6 0 -4.973201 0.693842 -0.331481 52 1 0 -5.628631 0.641109 -1.200419 53 1 0 -5.579569 0.689955 0.571045 54 17 0 -4.183709 2.326984 -0.418472 55 7 0 3.938514 5.169536 -0.359894 56 1 0 4.804077 5.291388 0.151070 57 1 0 4.072853 5.609827 -1.261490 58 1 0 3.234281 5.709422 0.127887 59 1 0 3.221840 2.670915 0.847554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715188 0.1532840 0.1177281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.4527729120 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000235 0.000013 0.000026 Rot= 1.000000 0.000022 -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) = -1298.98392054 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17019422D+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 -0.000474679 -0.000876475 -0.000263420 2 6 0.000150401 0.001327181 -0.000230186 3 6 -0.000160975 -0.000176253 0.000270960 4 6 0.000183149 -0.000498211 0.000414429 5 6 -0.000167582 -0.000248563 0.000422294 6 6 0.000001446 0.000490684 -0.000439591 7 1 0.000238627 -0.000199493 -0.000006412 8 1 -0.000134015 0.000196789 0.000033400 9 1 -0.000011559 0.000324342 -0.000485304 10 1 0.000053951 -0.000298527 -0.000137928 11 1 -0.000006072 -0.000003209 0.000109172 12 1 0.000141796 -0.000094525 0.000040140 13 6 -0.000174290 -0.000032333 0.000150235 14 1 0.000140332 0.000327006 0.000076247 15 1 0.000151239 0.000013565 0.000055289 16 1 -0.000058114 -0.000102165 -0.000112967 17 6 0.000608731 -0.000428676 0.000383213 18 1 -0.000090037 0.000124940 -0.000059426 19 1 -0.000065431 -0.000134198 -0.000031484 20 1 -0.000167646 0.000338679 -0.000274168 21 6 -0.000479526 -0.000370484 -0.000019578 22 1 0.000002408 0.000117358 0.000022612 23 1 0.000113278 -0.000076822 0.000004305 24 1 0.000103192 0.000133627 -0.000107456 25 6 0.000158027 -0.000085849 0.000216811 26 1 -0.000024560 0.000008263 0.000030989 27 1 -0.000053218 -0.000053703 -0.000047670 28 6 0.000169761 -0.000105227 -0.000336313 29 1 -0.000124161 0.000058477 -0.000008758 30 1 -0.000036791 0.000048475 -0.000062051 31 6 0.000010544 -0.000324511 -0.000180302 32 1 -0.000015476 0.000022467 -0.000175617 33 6 0.000156860 0.000820376 0.001328730 34 6 0.000829643 -0.000208713 -0.001477800 35 1 -0.000339770 0.000121034 0.001033459 36 1 0.000127691 0.000049513 0.000206134 37 1 -0.000622139 -0.000291781 -0.000240550 38 6 0.000203348 0.000155476 0.000011407 39 1 0.000122758 0.000054021 0.000115648 40 1 -0.000000904 0.000084574 -0.000068096 41 6 -0.000153248 0.000050260 -0.000138063 42 1 -0.000119871 0.000062883 0.000016232 43 1 0.000065500 -0.000112009 0.000126604 44 6 0.000490516 -0.000262615 0.000110091 45 6 -0.000182299 0.000285226 -0.000587339 46 1 -0.000231629 0.000034772 0.000419714 47 6 0.000091790 -0.000718913 -0.000242562 48 1 0.000033652 0.000119667 -0.000039149 49 1 0.000433457 0.000111831 0.000296911 50 1 -0.000562428 0.000400017 0.000100068 51 6 0.000115364 -0.000056304 -0.000014877 52 1 -0.000040155 -0.000113752 -0.000099064 53 1 -0.000061450 0.000025832 0.000051373 54 17 -0.000810235 -0.000165228 -0.000051470 55 7 0.000211299 -0.001464862 0.000186922 56 1 0.001346966 -0.000030060 0.000861134 57 1 -0.000077407 0.000743558 -0.001580493 58 1 -0.001116966 0.000692969 0.000400242 59 1 0.000106907 0.000189593 0.000023333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580493 RMS 0.000391968 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 = 0.17536 NET REACTION COORDINATE UP TO THIS POINT = 49.49101 # 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 2.618382 1.148370 -0.546261 2 6 0 1.598089 -0.040460 -0.558084 3 6 0 1.626827 -0.962735 0.686203 4 6 0 1.501286 -0.130882 1.970449 5 6 0 2.575639 0.962408 2.020941 6 6 0 2.475905 1.874136 0.805612 7 1 0 0.630968 0.475232 -0.516756 8 1 0 0.531230 0.372339 2.003793 9 1 0 1.564189 -0.784183 2.846419 10 1 0 2.423581 1.542810 2.935834 11 1 0 3.577626 0.530657 2.108058 12 1 0 1.500090 2.378184 0.825829 13 6 0 2.224418 2.151055 -1.643961 14 1 0 2.788527 3.075715 -1.497096 15 1 0 2.446448 1.781891 -2.648812 16 1 0 1.160789 2.400619 -1.597484 17 6 0 4.077155 0.742592 -0.793957 18 1 0 4.195183 0.199234 -1.736486 19 1 0 4.683733 1.648827 -0.869403 20 1 0 4.508435 0.133768 0.001220 21 6 0 2.846904 -1.884684 0.800562 22 1 0 2.658367 -2.678375 1.530050 23 1 0 3.139519 -2.355615 -0.140645 24 1 0 3.714619 -1.334024 1.161688 25 6 0 1.601444 -0.847801 -1.845981 26 1 0 1.492068 -0.209601 -2.724606 27 1 0 2.521667 -1.421938 -1.979419 28 6 0 0.362332 -1.827704 -1.884436 29 1 0 -0.534002 -1.203524 -1.891337 30 1 0 0.398609 -2.444918 -2.783349 31 6 0 0.274286 -1.946935 0.612422 32 1 0 0.389706 -2.655671 1.437650 33 6 0 0.477103 -2.609752 -0.657197 34 6 0 0.930382 -4.004490 -0.729727 35 1 0 1.522677 -4.223115 -1.618907 36 1 0 1.419014 -4.351301 0.180776 37 1 0 -0.001524 -4.590623 -0.827335 38 6 0 -1.050220 -1.177401 0.761109 39 1 0 -1.103537 -0.813256 1.788740 40 1 0 -1.067408 -0.293619 0.120625 41 6 0 -2.308911 -2.010794 0.470171 42 1 0 -2.285378 -2.388943 -0.559242 43 1 0 -2.345890 -2.884078 1.132762 44 6 0 -3.527585 -1.134529 0.667258 45 6 0 -3.927005 -0.360155 -0.352880 46 1 0 -3.400924 -0.449696 -1.303070 47 6 0 -4.132985 -1.155393 2.039282 48 1 0 -4.596568 -2.128497 2.232637 49 1 0 -3.367268 -1.012222 2.809750 50 1 0 -4.896188 -0.389941 2.187393 51 6 0 -4.974572 0.693626 -0.332883 52 1 0 -5.627604 0.638155 -1.204799 53 1 0 -5.583878 0.690637 0.567779 54 17 0 -4.186968 2.327361 -0.418795 55 7 0 3.939522 5.167875 -0.361356 56 1 0 4.816216 5.285413 0.139526 57 1 0 4.062893 5.606952 -1.269600 58 1 0 3.243060 5.715805 0.136588 59 1 0 3.224946 2.671086 0.848125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715270 0.1532336 0.1177011 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.3648959952 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000089 -0.000059 -0.000072 Rot= 1.000000 0.000017 -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) = -1298.98393103 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16836749D+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 0.000674076 0.001035726 0.000187171 2 6 -0.000290249 -0.001781067 0.000627036 3 6 -0.000148751 0.000415855 -0.000524616 4 6 0.000005745 0.000757102 -0.000396394 5 6 0.000163409 -0.000045782 -0.000359198 6 6 0.000065254 -0.000473358 0.000378900 7 1 -0.000248908 0.000211787 0.000041212 8 1 0.000235504 -0.000288977 -0.000077740 9 1 -0.000068946 -0.000381657 0.000628189 10 1 -0.000102610 0.000190385 0.000198101 11 1 0.000017976 -0.000056074 -0.000093505 12 1 -0.000045775 0.000016123 0.000025443 13 6 0.000861562 -0.000631570 0.000256177 14 1 0.000226651 0.000543188 0.000109826 15 1 0.000265674 -0.000273364 -0.000376654 16 1 -0.001171470 0.000364699 0.000100621 17 6 -0.000103705 -0.000135121 -0.000342806 18 1 0.000188676 0.000059924 0.000216489 19 1 0.000017602 0.000025771 -0.000087733 20 1 -0.000016402 -0.000085527 0.000021302 21 6 0.000696404 0.000487707 0.000231529 22 1 0.000066914 0.000170702 -0.000005575 23 1 -0.000087779 -0.000078297 0.000049259 24 1 -0.000493661 -0.000400024 -0.000223407 25 6 -0.000013688 0.000215371 -0.000376451 26 1 0.000063592 -0.000038749 -0.000022398 27 1 0.000012078 0.000062708 0.000079315 28 6 0.000036052 0.000232619 0.000244405 29 1 0.000115610 -0.000084796 0.000052507 30 1 0.000056785 0.000047232 0.000152466 31 6 0.000028883 0.000484215 -0.000066344 32 1 -0.000003154 -0.000050255 0.000145723 33 6 -0.000189512 -0.000667641 -0.001065330 34 6 -0.000729732 0.000493407 0.001080582 35 1 0.000542719 0.000051733 -0.000834831 36 1 -0.000088528 -0.000168201 0.000199671 37 1 0.000159752 0.000126396 -0.000104439 38 6 -0.000036285 0.000010043 -0.000065434 39 1 -0.000117254 -0.000008055 0.000007243 40 1 0.000013311 0.000036900 0.000005684 41 6 0.000416595 -0.000260567 0.000485635 42 1 -0.000045687 0.000042638 -0.000008729 43 1 -0.000118324 0.000357123 -0.000324667 44 6 -0.000465450 -0.000000045 0.000303243 45 6 -0.000165649 0.000215651 -0.000093174 46 1 -0.000101299 0.000074045 0.000116538 47 6 -0.000606549 0.001024725 0.000073764 48 1 0.000050959 -0.000393846 0.000149393 49 1 -0.000198825 -0.000083339 -0.000099662 50 1 0.000964414 -0.000636906 -0.000192355 51 6 -0.000201534 -0.000372772 -0.000602028 52 1 0.000313316 0.000068355 0.000493967 53 1 0.000041305 -0.000104399 0.000014005 54 17 -0.000770556 -0.000153105 -0.000094898 55 7 0.000914632 0.001645218 0.000411609 56 1 -0.001648924 -0.000118649 -0.001067894 57 1 -0.000222326 -0.000585691 0.001685975 58 1 0.001323894 -0.000987605 -0.001163137 59 1 -0.000037810 -0.000121911 -0.000103579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781067 RMS 0.000467695 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 = 0.17478 NET REACTION COORDINATE UP TO THIS POINT = 49.66579 # 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 2.621296 1.149728 -0.544449 2 6 0 1.597522 -0.043022 -0.556193 3 6 0 1.626859 -0.962202 0.685697 4 6 0 1.502493 -0.130440 1.970894 5 6 0 2.576930 0.961423 2.022548 6 6 0 2.478111 1.873448 0.807687 7 1 0 0.631184 0.476476 -0.514700 8 1 0 0.532307 0.370806 2.002586 9 1 0 1.563340 -0.785303 2.848005 10 1 0 2.424760 1.542214 2.937697 11 1 0 3.578833 0.528375 2.109306 12 1 0 1.502501 2.378090 0.827758 13 6 0 2.228142 2.151302 -1.642900 14 1 0 2.781791 3.081764 -1.484987 15 1 0 2.469349 1.788923 -2.646764 16 1 0 1.159432 2.391738 -1.609524 17 6 0 4.079453 0.741743 -0.792837 18 1 0 4.198163 0.195650 -1.733161 19 1 0 4.686929 1.647248 -0.871474 20 1 0 4.510240 0.134527 0.003654 21 6 0 2.847897 -1.883371 0.799880 22 1 0 2.658435 -2.677657 1.529304 23 1 0 3.139732 -2.355075 -0.142010 24 1 0 3.715113 -1.334904 1.161894 25 6 0 1.601723 -0.846604 -1.845985 26 1 0 1.493546 -0.207092 -2.723453 27 1 0 2.521875 -1.420635 -1.978770 28 6 0 0.362269 -1.826088 -1.885200 29 1 0 -0.533473 -1.201365 -1.890843 30 1 0 0.398773 -2.441719 -2.784561 31 6 0 0.274157 -1.945145 0.610452 32 1 0 0.388603 -2.654162 1.436181 33 6 0 0.475469 -2.609602 -0.659946 34 6 0 0.928740 -4.003073 -0.730137 35 1 0 1.522074 -4.220950 -1.621044 36 1 0 1.415657 -4.351344 0.180475 37 1 0 -0.002277 -4.587936 -0.830186 38 6 0 -1.050401 -1.175963 0.760350 39 1 0 -1.104032 -0.811612 1.788226 40 1 0 -1.068466 -0.291748 0.119912 41 6 0 -2.308713 -2.009621 0.470834 42 1 0 -2.287433 -2.386968 -0.558759 43 1 0 -2.347466 -2.881705 1.131850 44 6 0 -3.529660 -1.134939 0.667836 45 6 0 -3.930105 -0.361576 -0.353103 46 1 0 -3.404097 -0.450991 -1.303044 47 6 0 -4.131623 -1.154061 2.040797 48 1 0 -4.564917 -2.140633 2.251633 49 1 0 -3.366675 -0.979481 2.806071 50 1 0 -4.909359 -0.407086 2.180497 51 6 0 -4.977595 0.690643 -0.333366 52 1 0 -5.630414 0.637012 -1.203369 53 1 0 -5.586359 0.685388 0.567790 54 17 0 -4.191957 2.325848 -0.419204 55 7 0 3.945186 5.167285 -0.363730 56 1 0 4.814768 5.291894 0.138274 57 1 0 4.071810 5.599536 -1.271593 58 1 0 3.247951 5.714876 0.121357 59 1 0 3.227535 2.669796 0.849613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2716638 0.1530392 0.1176248 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.2132065242 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000262 0.000069 -0.000012 Rot= 1.000000 0.000025 -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) = -1298.98394407 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16774406D+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 -0.000525047 -0.000903799 -0.000121673 2 6 0.000541907 0.001511299 -0.000413053 3 6 0.000177885 -0.000294919 0.000302757 4 6 -0.000141844 -0.000610322 0.000131804 5 6 0.000475464 0.000127364 -0.000145137 6 6 0.000027094 -0.000229097 0.000178946 7 1 0.000344389 -0.000212244 -0.000039877 8 1 -0.000148676 0.000208188 0.000090209 9 1 -0.000025227 0.000231929 -0.000301549 10 1 0.000006218 -0.000002559 -0.000017629 11 1 -0.000219239 0.000118845 -0.000028540 12 1 0.000002939 0.000006099 -0.000000889 13 6 0.000159176 0.000380171 -0.000011255 14 1 -0.000076959 0.000019866 -0.000089178 15 1 -0.000166809 -0.000166448 0.000120582 16 1 0.000360079 -0.000124918 0.000066281 17 6 -0.000066718 0.000131026 0.000056058 18 1 -0.000027340 -0.000053857 -0.000082114 19 1 -0.000008257 0.000015637 0.000015866 20 1 0.000081444 -0.000030013 0.000134037 21 6 -0.000230996 -0.000777311 -0.000128178 22 1 0.000135335 0.000354462 -0.000250393 23 1 -0.000111349 0.000145589 0.000469327 24 1 0.000060854 0.000135449 -0.000091223 25 6 -0.000023158 0.000060408 0.000303624 26 1 -0.000042068 0.000103219 -0.000108935 27 1 0.000072287 -0.000064636 -0.000026167 28 6 -0.000106845 0.000204886 -0.000197093 29 1 0.000022712 -0.000013546 -0.000044260 30 1 -0.000019225 -0.000139522 -0.000197998 31 6 0.000002166 -0.000151571 0.000264411 32 1 -0.000001992 0.000042278 -0.000120291 33 6 0.000150607 0.000369636 0.000464868 34 6 0.000352513 0.000127981 -0.000483544 35 1 0.000011941 0.000097747 0.000206737 36 1 0.000005117 -0.000054551 0.000286536 37 1 -0.000471343 -0.000397191 -0.000179731 38 6 -0.000075898 0.000362044 0.000046825 39 1 0.000035813 -0.000092321 -0.000173891 40 1 -0.000014287 -0.000144382 0.000095662 41 6 -0.000412165 0.000733650 -0.000363658 42 1 0.000131376 -0.000064776 -0.000112489 43 1 0.000139405 -0.000564340 0.000401571 44 6 0.000093072 -0.000007161 -0.000178031 45 6 0.000225342 -0.000319037 0.000153156 46 1 0.000031332 -0.000012283 -0.000014572 47 6 0.001039549 -0.001922799 0.000446837 48 1 0.000292772 0.001559385 -0.000373247 49 1 -0.000215764 -0.000106914 -0.000131210 50 1 -0.001067036 0.000586354 0.000222395 51 6 -0.000140135 0.000138261 0.000471576 52 1 -0.000314127 -0.000159281 -0.000458512 53 1 0.000044045 0.000116887 -0.000029314 54 17 -0.000764370 -0.000249835 0.000027012 55 7 0.000673136 -0.001743408 -0.002056288 56 1 0.001889539 0.000079528 0.001097446 57 1 0.000149646 0.000114992 -0.000807678 58 1 -0.002371936 0.001503880 0.001635292 59 1 0.000053656 0.000025983 0.000087784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371936 RMS 0.000502311 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 = 0.16950 NET REACTION COORDINATE UP TO THIS POINT = 49.83529 # 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 2.621036 1.148310 -0.543746 2 6 0 1.600568 -0.040246 -0.557083 3 6 0 1.627829 -0.962927 0.686117 4 6 0 1.501708 -0.132081 1.971141 5 6 0 2.578721 0.959581 2.021926 6 6 0 2.477965 1.871102 0.809359 7 1 0 0.634176 0.476482 -0.514924 8 1 0 0.532234 0.370824 2.003236 9 1 0 1.561996 -0.786219 2.847860 10 1 0 2.430055 1.541179 2.937829 11 1 0 3.579616 0.525120 2.105244 12 1 0 1.502601 2.375983 0.830316 13 6 0 2.230293 2.151478 -1.642787 14 1 0 2.772712 3.086736 -1.475917 15 1 0 2.486750 1.792854 -2.644456 16 1 0 1.159137 2.379539 -1.620352 17 6 0 4.079512 0.742012 -0.790721 18 1 0 4.200577 0.189699 -1.727033 19 1 0 4.686622 1.646608 -0.875675 20 1 0 4.509524 0.140485 0.010052 21 6 0 2.848390 -1.884004 0.800808 22 1 0 2.660150 -2.678784 1.528466 23 1 0 3.140909 -2.353320 -0.140802 24 1 0 3.714575 -1.334558 1.164076 25 6 0 1.602824 -0.844446 -1.846735 26 1 0 1.494342 -0.204057 -2.723946 27 1 0 2.523024 -1.418639 -1.980974 28 6 0 0.363166 -1.824100 -1.886500 29 1 0 -0.532279 -1.199477 -1.893455 30 1 0 0.400348 -2.441039 -2.785796 31 6 0 0.273878 -1.943760 0.610542 32 1 0 0.387778 -2.653398 1.435198 33 6 0 0.475852 -2.607464 -0.660036 34 6 0 0.927448 -4.002311 -0.729961 35 1 0 1.522842 -4.219756 -1.618943 36 1 0 1.410502 -4.350409 0.182465 37 1 0 -0.004223 -4.587344 -0.832142 38 6 0 -1.050716 -1.174028 0.760463 39 1 0 -1.104350 -0.811888 1.788446 40 1 0 -1.067330 -0.289557 0.121753 41 6 0 -2.308579 -2.007917 0.469338 42 1 0 -2.284094 -2.383920 -0.560991 43 1 0 -2.344017 -2.883073 1.129130 44 6 0 -3.530017 -1.135260 0.668213 45 6 0 -3.931040 -0.362157 -0.352075 46 1 0 -3.406683 -0.451968 -1.302666 47 6 0 -4.129224 -1.154052 2.042289 48 1 0 -4.539334 -2.143087 2.263950 49 1 0 -3.370411 -0.947124 2.806909 50 1 0 -4.935333 -0.427124 2.171458 51 6 0 -4.980601 0.689351 -0.333609 52 1 0 -5.632865 0.631735 -1.205804 53 1 0 -5.589900 0.685268 0.566784 54 17 0 -4.196646 2.324772 -0.419436 55 7 0 3.948961 5.166093 -0.366348 56 1 0 4.831701 5.284503 0.123916 57 1 0 4.067343 5.589939 -1.279638 58 1 0 3.261753 5.726556 0.133289 59 1 0 3.227456 2.667511 0.852759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2717951 0.1529040 0.1175793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2130.1187926386 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000222 0.000011 -0.000023 Rot= 1.000000 0.000028 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) = -1298.98392399 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16497752D+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 0.000656442 0.000908506 -0.000273355 2 6 -0.000425639 -0.001317534 0.000450810 3 6 -0.000192000 0.000426915 -0.000293513 4 6 0.000592511 0.000419757 0.000094595 5 6 -0.000526832 -0.000446468 0.000778074 6 6 0.000240183 0.000530812 -0.000577277 7 1 -0.000350706 0.000246858 0.000032538 8 1 -0.000035228 0.000132861 -0.000017921 9 1 0.000026649 -0.000088480 0.000075768 10 1 -0.000032398 -0.000369905 -0.000238261 11 1 0.000105569 -0.000027644 0.000132351 12 1 -0.000078741 0.000025426 -0.000037290 13 6 0.000281521 -0.000240197 0.000101807 14 1 0.000060398 0.000032773 -0.000097388 15 1 -0.000309537 0.000018754 0.000159894 16 1 0.000037942 0.000127857 0.000014213 17 6 0.000074436 -0.000303843 0.000075188 18 1 -0.000189019 -0.000113054 -0.000143437 19 1 0.000035363 0.000347413 0.000151697 20 1 0.000374794 -0.000158591 0.000241524 21 6 -0.000120109 0.000018895 -0.000084980 22 1 -0.000103596 -0.000089047 0.000201229 23 1 0.000115552 -0.000186576 -0.000144622 24 1 0.000071806 0.000026112 -0.000149595 25 6 0.000169991 -0.000011331 -0.000159807 26 1 -0.000005208 -0.000020739 0.000007448 27 1 -0.000079629 0.000023284 0.000027474 28 6 0.000451260 -0.000148321 0.000012636 29 1 -0.000170076 0.000060181 0.000031211 30 1 -0.000018687 0.000163592 0.000192133 31 6 0.000034221 -0.000017718 -0.000308267 32 1 0.000014977 -0.000106955 0.000141146 33 6 -0.000223364 0.000034382 0.000007995 34 6 -0.000369595 0.000500476 -0.000236397 35 1 0.000217485 -0.000057484 -0.000024773 36 1 0.000233274 -0.000179013 0.000331582 37 1 -0.000068850 0.000021930 -0.000211504 38 6 0.000273633 -0.000221399 0.000090598 39 1 0.000000625 0.000087965 0.000192897 40 1 -0.000113508 0.000290620 -0.000244412 41 6 0.000313088 -0.000292887 0.000113571 42 1 -0.000176827 0.000071461 0.000029237 43 1 -0.000037713 0.000288156 -0.000148236 44 6 0.000284521 -0.000205414 0.000130805 45 6 -0.000587168 0.000210279 -0.000096802 46 1 0.000150015 -0.000025091 -0.000084581 47 6 -0.001416162 0.003020447 0.000542856 48 1 -0.000202507 -0.001344982 0.000222792 49 1 -0.000723115 -0.000246724 -0.000585431 50 1 0.002209116 -0.001353254 -0.000112968 51 6 -0.000206081 -0.000326305 -0.000490046 52 1 0.000273577 0.000108218 0.000428087 53 1 -0.000087981 -0.000030758 0.000116104 54 17 -0.000763107 -0.000185701 -0.000102915 55 7 0.000305120 0.001365083 0.003141941 56 1 -0.001739069 -0.000311024 -0.001014597 57 1 -0.000241149 0.000509272 -0.000272091 58 1 0.002014281 -0.001600888 -0.001994047 59 1 -0.000024751 0.000009043 -0.000125687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141941 RMS 0.000578984 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 = 0.16802 NET REACTION COORDINATE UP TO THIS POINT = 50.00330 # 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 2.625083 1.150299 -0.543039 2 6 0 1.600642 -0.040514 -0.555881 3 6 0 1.627861 -0.961770 0.685475 4 6 0 1.503505 -0.131330 1.971134 5 6 0 2.578380 0.959266 2.024216 6 6 0 2.481292 1.873053 0.809634 7 1 0 0.634967 0.480083 -0.513818 8 1 0 0.534050 0.373136 2.003710 9 1 0 1.563428 -0.786522 2.847164 10 1 0 2.426583 1.537532 2.940221 11 1 0 3.579483 0.525404 2.111353 12 1 0 1.506405 2.379016 0.829465 13 6 0 2.234832 2.151599 -1.641846 14 1 0 2.776650 3.087131 -1.475712 15 1 0 2.490148 1.791909 -2.642818 16 1 0 1.164292 2.379082 -1.619850 17 6 0 4.083310 0.740546 -0.788342 18 1 0 4.202011 0.186513 -1.724212 19 1 0 4.691636 1.645069 -0.872204 20 1 0 4.512565 0.138218 0.013395 21 6 0 2.846725 -1.886130 0.799365 22 1 0 2.656230 -2.680594 1.527882 23 1 0 3.139077 -2.356622 -0.142406 24 1 0 3.715555 -1.337888 1.161238 25 6 0 1.603879 -0.843191 -1.846152 26 1 0 1.496423 -0.202043 -2.722985 27 1 0 2.523564 -1.417950 -1.979772 28 6 0 0.363998 -1.821670 -1.886299 29 1 0 -0.531555 -1.196371 -1.893125 30 1 0 0.400400 -2.437400 -2.785824 31 6 0 0.273255 -1.943493 0.610087 32 1 0 0.386361 -2.653741 1.434795 33 6 0 0.475202 -2.605812 -0.660779 34 6 0 0.925853 -4.000445 -0.733140 35 1 0 1.522274 -4.218440 -1.621635 36 1 0 1.409063 -4.351776 0.179058 37 1 0 -0.007470 -4.582541 -0.838190 38 6 0 -1.049989 -1.172451 0.760215 39 1 0 -1.103789 -0.808786 1.788111 40 1 0 -1.068078 -0.288066 0.119730 41 6 0 -2.307899 -2.006510 0.470172 42 1 0 -2.285719 -2.381435 -0.560401 43 1 0 -2.342320 -2.881373 1.129838 44 6 0 -3.530577 -1.135130 0.669185 45 6 0 -3.934636 -0.364233 -0.352244 46 1 0 -3.408014 -0.453540 -1.302396 47 6 0 -4.129590 -1.151537 2.043868 48 1 0 -4.520264 -2.152221 2.276200 49 1 0 -3.370958 -0.929572 2.803172 50 1 0 -4.936872 -0.434820 2.171509 51 6 0 -4.985512 0.685357 -0.334362 52 1 0 -5.636381 0.627276 -1.206370 53 1 0 -5.596195 0.680703 0.565535 54 17 0 -4.203553 2.322132 -0.419708 55 7 0 3.957183 5.165228 -0.369179 56 1 0 4.840404 5.282878 0.114644 57 1 0 4.066808 5.596744 -1.282496 58 1 0 3.271980 5.717684 0.130445 59 1 0 3.231998 2.668138 0.853675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719602 0.1526489 0.1174695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.7993016683 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000278 0.000011 -0.000009 Rot= 1.000000 0.000009 -0.000013 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) = -1298.98396116 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16462866D+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 -0.000022643 -0.000878289 0.000453887 2 6 0.000242300 0.000797985 -0.000161010 3 6 0.000047944 -0.000407465 0.000188764 4 6 -0.000647362 -0.000059334 -0.000080625 5 6 0.000604328 0.000197055 -0.000640562 6 6 0.000113417 -0.000313001 0.000561129 7 1 0.000277681 -0.000259032 -0.000034488 8 1 0.000214396 -0.000276332 -0.000038970 9 1 -0.000042329 -0.000028084 0.000071524 10 1 -0.000086938 0.000402714 0.000239583 11 1 0.000041003 0.000025603 -0.000096745 12 1 -0.000025790 0.000018283 -0.000004024 13 6 0.000403194 -0.000066496 -0.000061722 14 1 0.000194073 0.000126682 -0.000164870 15 1 -0.000095077 -0.000011270 -0.000171860 16 1 -0.000432128 0.000268005 0.000083364 17 6 0.000020008 -0.000254681 0.000340523 18 1 0.000033814 0.000143219 -0.000037428 19 1 -0.000055977 -0.000039031 -0.000053910 20 1 0.000032238 0.000173943 -0.000121244 21 6 0.000512372 0.000237785 0.000174403 22 1 0.000109216 0.000300767 -0.000119964 23 1 -0.000165343 -0.000027385 0.000157712 24 1 -0.000499818 -0.000327116 -0.000185572 25 6 -0.000024284 0.000197180 -0.000044233 26 1 -0.000013217 -0.000069604 0.000038503 27 1 0.000034288 -0.000018474 0.000002384 28 6 -0.000184927 0.000323565 -0.000126486 29 1 0.000096049 -0.000065394 0.000020107 30 1 0.000014512 -0.000093361 -0.000067486 31 6 0.000039573 0.000259479 -0.000012726 32 1 0.000052846 0.000082650 -0.000047898 33 6 0.000066030 -0.000043567 -0.000040136 34 6 0.000036243 -0.000061445 0.000218273 35 1 0.000033312 0.000162138 0.000006010 36 1 -0.000256214 0.000006493 -0.000087419 37 1 0.000057397 -0.000134887 -0.000096587 38 6 -0.000205354 0.000374980 -0.000104176 39 1 0.000089740 -0.000040966 -0.000082027 40 1 0.000073391 -0.000211830 0.000163994 41 6 -0.000096877 0.000100240 0.000160565 42 1 0.000019765 -0.000073329 -0.000031211 43 1 -0.000074628 0.000082112 -0.000067685 44 6 -0.000290080 0.000104976 -0.000062956 45 6 0.000258447 -0.000297649 -0.000002229 46 1 -0.000233533 0.000041742 0.000191093 47 6 0.001320362 -0.002857014 0.000498039 48 1 0.000331364 0.002355165 -0.000601356 49 1 -0.000140107 -0.000161196 -0.000029648 50 1 -0.001213871 0.000630156 0.000113386 51 6 -0.000107009 -0.000110533 0.000087907 52 1 -0.000092218 0.000075085 -0.000095693 53 1 0.000106382 -0.000064899 -0.000032952 54 17 -0.000806310 -0.000220494 -0.000069434 55 7 0.001341245 -0.000322987 -0.002778009 56 1 0.000123311 0.000123618 0.000171453 57 1 0.000019452 -0.000736757 0.001339099 58 1 -0.001160572 0.000896984 0.001134016 59 1 0.000012910 0.000023296 0.000037622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857014 RMS 0.000483369 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 = 0.16329 NET REACTION COORDINATE UP TO THIS POINT = 50.16659 # 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 2.626935 1.148532 -0.540631 2 6 0 1.602037 -0.038888 -0.555797 3 6 0 1.627815 -0.962132 0.685705 4 6 0 1.502638 -0.131399 1.971166 5 6 0 2.579227 0.959757 2.025552 6 6 0 2.483525 1.872424 0.811777 7 1 0 0.637076 0.480817 -0.513401 8 1 0 0.534032 0.371602 2.002418 9 1 0 1.561321 -0.787203 2.847310 10 1 0 2.423085 1.539231 2.941173 11 1 0 3.580088 0.526381 2.115895 12 1 0 1.509440 2.380684 0.831355 13 6 0 2.239632 2.152383 -1.640664 14 1 0 2.800069 3.080433 -1.487668 15 1 0 2.475884 1.783834 -2.643443 16 1 0 1.171904 2.400167 -1.605756 17 6 0 4.085306 0.738661 -0.784183 18 1 0 4.206810 0.189523 -1.722480 19 1 0 4.694678 1.642981 -0.863191 20 1 0 4.513990 0.134310 0.015775 21 6 0 2.845731 -1.887019 0.799084 22 1 0 2.652588 -2.681905 1.526125 23 1 0 3.136180 -2.357964 -0.143451 24 1 0 3.714234 -1.343366 1.162882 25 6 0 1.604495 -0.841368 -1.846407 26 1 0 1.497974 -0.200177 -2.722828 27 1 0 2.523999 -1.416643 -1.979798 28 6 0 0.363672 -1.818667 -1.887092 29 1 0 -0.530816 -1.192249 -1.891779 30 1 0 0.399157 -2.432754 -2.787561 31 6 0 0.272983 -1.941238 0.609008 32 1 0 0.385642 -2.651425 1.433638 33 6 0 0.474815 -2.604100 -0.662163 34 6 0 0.925755 -3.998435 -0.735700 35 1 0 1.523307 -4.212954 -1.623668 36 1 0 1.406126 -4.352514 0.175130 37 1 0 -0.006424 -4.579656 -0.844566 38 6 0 -1.050719 -1.170302 0.758997 39 1 0 -1.102328 -0.805054 1.786113 40 1 0 -1.068644 -0.287521 0.117359 41 6 0 -2.308472 -2.005726 0.470992 42 1 0 -2.287475 -2.382339 -0.559220 43 1 0 -2.343505 -2.878723 1.131537 44 6 0 -3.531281 -1.135111 0.669775 45 6 0 -3.938127 -0.367014 -0.352523 46 1 0 -3.418222 -0.460183 -1.304410 47 6 0 -4.124521 -1.150598 2.046243 48 1 0 -4.512910 -2.144375 2.281767 49 1 0 -3.367778 -0.917006 2.805830 50 1 0 -4.945797 -0.439276 2.169565 51 6 0 -4.989279 0.681917 -0.334330 52 1 0 -5.641550 0.623250 -1.205145 53 1 0 -5.599355 0.675343 0.566221 54 17 0 -4.208892 2.319791 -0.420360 55 7 0 3.962830 5.164759 -0.375192 56 1 0 4.850943 5.270894 0.103187 57 1 0 4.069650 5.607040 -1.280271 58 1 0 3.283954 5.714150 0.143095 59 1 0 3.236177 2.666473 0.855576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2721404 0.1524537 0.1174028 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.6435073274 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000178 0.000122 0.000090 Rot= 1.000000 -0.000017 -0.000001 0.000033 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98398092 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16620702D+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 0.000173736 0.000649048 -0.000243011 2 6 0.000297277 -0.000347264 0.000211457 3 6 -0.000050011 0.000373590 -0.000211054 4 6 0.000780952 -0.000457364 0.000052719 5 6 -0.000430822 -0.000196479 0.000439881 6 6 0.000239575 0.000330441 -0.000053607 7 1 -0.000271041 0.000179159 -0.000042032 8 1 -0.000472734 0.000340519 0.000025370 9 1 0.000013327 0.000161361 -0.000078218 10 1 0.000176573 0.000021351 -0.000161694 11 1 0.000047112 -0.000079683 -0.000097371 12 1 0.000173960 -0.000143650 -0.000045205 13 6 -0.000050105 0.000343057 0.000273055 14 1 -0.000289442 -0.000470959 0.000065077 15 1 -0.000148680 0.000006839 0.000051810 16 1 0.000793323 -0.000242197 0.000022359 17 6 0.000229187 0.000016123 0.000010855 18 1 -0.000036361 -0.000035801 -0.000025944 19 1 -0.000170232 0.000026827 -0.000069766 20 1 -0.000029484 -0.000137590 0.000057679 21 6 -0.000512746 -0.000780988 -0.000308121 22 1 0.000106832 0.000105628 -0.000016662 23 1 -0.000044479 0.000145860 0.000383355 24 1 0.000474587 0.000491435 0.000068549 25 6 0.000170880 0.000017992 0.000200108 26 1 -0.000084693 0.000030818 -0.000150157 27 1 -0.000023713 -0.000026003 -0.000017898 28 6 -0.000019362 0.000289177 0.000126463 29 1 -0.000051490 -0.000017291 -0.000075361 30 1 -0.000013445 -0.000197611 -0.000130238 31 6 -0.000021362 -0.000086833 -0.000146779 32 1 -0.000007471 -0.000052662 0.000005933 33 6 0.000069222 0.000317646 0.000101245 34 6 -0.000153958 0.000612451 -0.000398133 35 1 0.000261166 -0.000034822 -0.000236024 36 1 0.000235115 -0.000178806 0.000756650 37 1 -0.000517131 -0.000478133 -0.000217290 38 6 0.000124736 -0.000176932 -0.000153970 39 1 -0.000112831 -0.000018213 0.000088522 40 1 -0.000057217 0.000125890 -0.000072450 41 6 -0.000001483 0.000472397 -0.000429614 42 1 0.000148718 -0.000010026 0.000060482 43 1 0.000108535 -0.000402467 0.000275746 44 6 0.000288485 -0.000035935 -0.000045108 45 6 -0.000457296 -0.000244580 0.000525321 46 1 0.000490174 -0.000065703 -0.000454236 47 6 -0.001624176 0.003903977 0.000687550 48 1 -0.000276526 -0.001759585 0.000277064 49 1 -0.000844799 -0.000390489 -0.000752462 50 1 0.002406579 -0.001414112 -0.000088468 51 6 -0.000404384 -0.000043577 0.000433199 52 1 -0.000033352 0.000083969 -0.000198769 53 1 0.000209631 0.000163882 -0.000106533 54 17 -0.000893922 -0.000419774 -0.000040106 55 7 -0.000039005 -0.000021802 0.001610906 56 1 -0.000110097 -0.000083517 0.000137440 57 1 -0.000265044 0.000638364 -0.000968247 58 1 0.000772799 -0.000572546 -0.000912246 59 1 -0.000273590 -0.000224408 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903977 RMS 0.000522594 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 = 0.17278 NET REACTION COORDINATE UP TO THIS POINT = 50.33938 # 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 2.628422 1.150019 -0.541104 2 6 0 1.603399 -0.038654 -0.555841 3 6 0 1.628341 -0.960851 0.685426 4 6 0 1.502770 -0.131901 1.971302 5 6 0 2.579446 0.958745 2.025289 6 6 0 2.483906 1.871587 0.812137 7 1 0 0.638325 0.483080 -0.514611 8 1 0 0.533316 0.373166 2.001503 9 1 0 1.560423 -0.786069 2.848397 10 1 0 2.427568 1.541195 2.940217 11 1 0 3.579977 0.523283 2.112722 12 1 0 1.510029 2.377437 0.830907 13 6 0 2.241456 2.152474 -1.639749 14 1 0 2.824689 3.069202 -1.506156 15 1 0 2.445594 1.770833 -2.645214 16 1 0 1.182102 2.424044 -1.580714 17 6 0 4.086067 0.738967 -0.783991 18 1 0 4.209884 0.193260 -1.723725 19 1 0 4.695047 1.643075 -0.858611 20 1 0 4.512721 0.130833 0.014907 21 6 0 2.846330 -1.886125 0.800160 22 1 0 2.654509 -2.681805 1.526437 23 1 0 3.137374 -2.355207 -0.142056 24 1 0 3.715390 -1.339463 1.164413 25 6 0 1.605270 -0.841065 -1.846454 26 1 0 1.498138 -0.200764 -2.723949 27 1 0 2.524225 -1.417120 -1.980207 28 6 0 0.363526 -1.817412 -1.887334 29 1 0 -0.530694 -1.190684 -1.893569 30 1 0 0.399119 -2.433136 -2.787620 31 6 0 0.272577 -1.940881 0.608289 32 1 0 0.385239 -2.651575 1.432499 33 6 0 0.474796 -2.602815 -0.662660 34 6 0 0.926232 -3.997333 -0.735849 35 1 0 1.522469 -4.210787 -1.626159 36 1 0 1.409621 -4.349124 0.176700 37 1 0 -0.006411 -4.581722 -0.841895 38 6 0 -1.051045 -1.170174 0.758154 39 1 0 -1.104332 -0.804763 1.785308 40 1 0 -1.069259 -0.287214 0.116513 41 6 0 -2.308694 -2.005644 0.470980 42 1 0 -2.286401 -2.383214 -0.558767 43 1 0 -2.340749 -2.879993 1.132983 44 6 0 -3.531922 -1.135134 0.670378 45 6 0 -3.939487 -0.368651 -0.352300 46 1 0 -3.417242 -0.462139 -1.304916 47 6 0 -4.127486 -1.146902 2.046698 48 1 0 -4.527643 -2.144140 2.278492 49 1 0 -3.365613 -0.936828 2.803292 50 1 0 -4.921667 -0.422092 2.178821 51 6 0 -4.991929 0.679949 -0.333537 52 1 0 -5.645043 0.619365 -1.204555 53 1 0 -5.599875 0.675342 0.567721 54 17 0 -4.212298 2.317757 -0.420879 55 7 0 3.967991 5.164420 -0.376434 56 1 0 4.863450 5.253953 0.096259 57 1 0 4.066555 5.627123 -1.276495 58 1 0 3.297145 5.708320 0.157326 59 1 0 3.234281 2.665785 0.858252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722873 0.1523082 0.1173452 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.5452099571 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000271 0.000005 0.000119 Rot= 1.000000 -0.000020 -0.000017 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) = -1298.98395964 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17421649D+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 0.000261404 -0.000589718 0.000263116 2 6 -0.000323679 0.000619290 -0.000188868 3 6 -0.000047888 -0.000430256 0.000240021 4 6 -0.000445050 0.000824231 0.000150445 5 6 0.000166634 -0.000093640 0.000506824 6 6 0.000294800 -0.000268862 -0.000348149 7 1 0.000144893 -0.000240591 0.000017912 8 1 0.000405676 -0.000210264 0.000063272 9 1 0.000007590 -0.000091716 -0.000124850 10 1 0.000022725 -0.000454817 -0.000241438 11 1 -0.000060197 0.000124273 0.000061871 12 1 -0.000536128 0.000301005 0.000057858 13 6 0.000418327 0.000441491 -0.000231224 14 1 -0.000348771 -0.000329075 0.000125135 15 1 -0.000015110 0.000308743 0.000418770 16 1 -0.000166599 -0.000078081 -0.000270701 17 6 0.000373970 -0.000373896 0.000405673 18 1 -0.000161171 -0.000103447 -0.000183636 19 1 0.000252530 0.000300363 -0.000057285 20 1 -0.000107478 0.000127294 -0.000231763 21 6 0.000387407 0.000404097 0.000178850 22 1 -0.000000858 0.000172274 0.000094453 23 1 0.000173156 -0.000158969 -0.000107102 24 1 -0.000618086 -0.000404946 -0.000325497 25 6 0.000059742 -0.000035281 -0.000120840 26 1 0.000025421 -0.000094789 0.000180881 27 1 0.000004917 -0.000023727 -0.000001444 28 6 0.000096790 -0.000161957 -0.000381504 29 1 -0.000042618 -0.000018542 0.000031776 30 1 -0.000000594 0.000190801 0.000203784 31 6 0.000055560 0.000080374 0.000056026 32 1 0.000028413 0.000020332 0.000040851 33 6 -0.000199371 -0.000012982 0.000101675 34 6 -0.000135906 -0.000127557 -0.000007743 35 1 -0.000009010 -0.000104554 0.000423560 36 1 -0.000277592 0.000105601 -0.000495744 37 1 0.000426687 0.000213219 -0.000096993 38 6 -0.000012924 0.000209954 0.000034878 39 1 0.000096249 -0.000011417 0.000011265 40 1 -0.000020980 0.000050740 -0.000044764 41 6 0.000007684 -0.000503290 0.000486860 42 1 -0.000103928 0.000017925 0.000020981 43 1 -0.000109201 0.000526978 -0.000396920 44 6 0.000035338 -0.000160907 0.000206232 45 6 -0.000084462 0.000080849 -0.000644410 46 1 -0.000299722 0.000160939 0.000476585 47 6 0.002609062 -0.004856339 -0.000379088 48 1 0.000170926 0.002478635 -0.000681604 49 1 0.000882574 0.000110628 0.000758835 50 1 -0.003271926 0.002169428 0.000291848 51 6 0.000006216 -0.000283103 -0.000411769 52 1 0.000185089 0.000194913 0.000284631 53 1 -0.000119600 -0.000100984 0.000130432 54 17 -0.000835985 -0.000255440 -0.000163571 55 7 0.001539332 0.001309711 -0.000771995 56 1 -0.001850715 0.000133265 -0.000933240 57 1 -0.000057489 -0.000990176 0.001956525 58 1 0.000757037 -0.000513377 -0.000381985 59 1 0.000366888 0.000405351 -0.000057697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856339 RMS 0.000672366 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 = 0.17390 NET REACTION COORDINATE UP TO THIS POINT = 50.51327 # 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 2.629958 1.149177 -0.540453 2 6 0 1.602739 -0.037548 -0.556045 3 6 0 1.627139 -0.961009 0.685604 4 6 0 1.503514 -0.129844 1.971406 5 6 0 2.580019 0.959263 2.026130 6 6 0 2.485866 1.873121 0.811755 7 1 0 0.637840 0.483133 -0.514877 8 1 0 0.535006 0.374708 2.003955 9 1 0 1.562655 -0.785784 2.846878 10 1 0 2.428459 1.538493 2.941602 11 1 0 3.580509 0.524765 2.114281 12 1 0 1.511592 2.382001 0.830657 13 6 0 2.241780 2.153331 -1.637447 14 1 0 2.829327 3.066629 -1.506806 15 1 0 2.433999 1.770478 -2.643868 16 1 0 1.184571 2.430050 -1.571300 17 6 0 4.087632 0.737683 -0.784776 18 1 0 4.207794 0.195926 -1.727863 19 1 0 4.698492 1.641981 -0.855429 20 1 0 4.514339 0.124538 0.009898 21 6 0 2.845885 -1.885510 0.800478 22 1 0 2.653390 -2.682418 1.526040 23 1 0 3.140888 -2.353727 -0.141404 24 1 0 3.712386 -1.340023 1.168089 25 6 0 1.605425 -0.841300 -1.846167 26 1 0 1.498773 -0.201309 -2.723557 27 1 0 2.524329 -1.417757 -1.979375 28 6 0 0.363355 -1.817540 -1.887948 29 1 0 -0.530823 -1.190588 -1.894689 30 1 0 0.399290 -2.432952 -2.787734 31 6 0 0.273451 -1.939847 0.608525 32 1 0 0.385228 -2.650852 1.432915 33 6 0 0.474418 -2.602406 -0.662675 34 6 0 0.925355 -3.997253 -0.736521 35 1 0 1.522641 -4.213230 -1.624456 36 1 0 1.406704 -4.349925 0.174447 37 1 0 -0.004654 -4.581147 -0.843738 38 6 0 -1.050584 -1.169608 0.758112 39 1 0 -1.104014 -0.803414 1.785127 40 1 0 -1.070271 -0.286970 0.115317 41 6 0 -2.308022 -2.005966 0.471373 42 1 0 -2.287019 -2.383883 -0.558181 43 1 0 -2.342561 -2.878413 1.132864 44 6 0 -3.530318 -1.134472 0.670458 45 6 0 -3.942074 -0.369280 -0.353174 46 1 0 -3.422147 -0.462739 -1.305808 47 6 0 -4.124500 -1.148795 2.047009 48 1 0 -4.569301 -2.122905 2.255361 49 1 0 -3.359861 -0.978650 2.811527 50 1 0 -4.907904 -0.397842 2.188757 51 6 0 -4.993556 0.678934 -0.332919 52 1 0 -5.648074 0.621155 -1.201272 53 1 0 -5.599853 0.673472 0.569892 54 17 0 -4.215058 2.316842 -0.421617 55 7 0 3.972004 5.163722 -0.377571 56 1 0 4.857339 5.261592 0.101065 57 1 0 4.074281 5.629888 -1.272323 58 1 0 3.294174 5.696969 0.150558 59 1 0 3.239201 2.666751 0.856756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723336 0.1522173 0.1173023 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.4189804412 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000117 0.000046 0.000050 Rot= 1.000000 -0.000019 0.000001 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) = -1298.98397481 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17517515D+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 -0.000192022 0.000042269 0.000196781 2 6 0.000360308 -0.000364239 0.000157423 3 6 0.000293614 0.000421682 0.000002570 4 6 -0.000146344 -0.000442771 -0.000052140 5 6 0.000478353 0.000287585 -0.000590408 6 6 0.000253137 0.000165070 0.000523621 7 1 -0.000067461 0.000101004 -0.000023253 8 1 -0.000205241 0.000023573 -0.000029600 9 1 -0.000074130 -0.000024810 0.000151560 10 1 -0.000163456 0.000284854 0.000289181 11 1 0.000143483 -0.000123711 -0.000089209 12 1 0.000450959 -0.000305836 -0.000009926 13 6 0.000067571 0.000013733 0.000074393 14 1 0.000042217 0.000117175 -0.000027163 15 1 0.000445927 0.000208928 -0.000050725 16 1 -0.000437949 -0.000021867 -0.000133406 17 6 0.000222296 -0.000088288 -0.000144010 18 1 0.000049841 0.000126450 0.000091629 19 1 -0.000156207 -0.000230374 -0.000109978 20 1 -0.000143803 0.000050550 -0.000041505 21 6 -0.000253030 -0.000432480 0.000179901 22 1 -0.000009189 0.000330582 -0.000185850 23 1 -0.000075362 -0.000012019 0.000052595 24 1 0.000195031 0.000205023 -0.000064557 25 6 0.000046523 0.000039108 -0.000019656 26 1 0.000011822 -0.000039639 -0.000057306 27 1 -0.000054639 0.000052448 0.000055910 28 6 0.000036641 0.000119486 0.000175662 29 1 0.000013438 -0.000030771 0.000052066 30 1 0.000028380 -0.000044604 -0.000065733 31 6 -0.000166226 -0.000042992 0.000169037 32 1 0.000043915 0.000088893 -0.000091336 33 6 0.000035595 -0.000160333 -0.000365382 34 6 0.000211117 0.000723938 -0.000165522 35 1 0.000253726 0.000162988 -0.000199240 36 1 0.000291763 -0.000170434 0.000714057 37 1 -0.000911431 -0.000432472 -0.000232684 38 6 -0.000203112 0.000235948 -0.000150949 39 1 0.000096673 -0.000023326 -0.000075842 40 1 0.000062518 -0.000182040 0.000164547 41 6 -0.000157988 0.000530773 -0.000342795 42 1 0.000058734 0.000000319 -0.000055702 43 1 0.000063879 -0.000341280 0.000287663 44 6 -0.000313973 0.000656355 -0.000595477 45 6 0.000645078 -0.000802057 0.000831567 46 1 0.000098165 -0.000038209 -0.000143595 47 6 -0.002701736 0.004614555 -0.000515234 48 1 -0.000619332 -0.003075612 0.000659462 49 1 0.000291481 0.000047125 0.000232833 50 1 0.002900020 -0.001661619 -0.000403549 51 6 -0.000151371 0.000092009 0.000745699 52 1 -0.000343134 -0.000163827 -0.000475193 53 1 -0.000013797 -0.000017602 -0.000071273 54 17 -0.000641696 -0.000063758 -0.000102833 55 7 -0.000135864 -0.001291210 -0.002444203 56 1 0.002382417 0.000165880 0.001280120 57 1 -0.000023872 -0.000113730 -0.000280966 58 1 -0.001845832 0.001177857 0.001324917 59 1 -0.000366428 -0.000344250 -0.000006992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614555 RMS 0.000688279 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 = 0.16746 NET REACTION COORDINATE UP TO THIS POINT = 50.68073 # 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 2.629425 1.148655 -0.539871 2 6 0 1.604099 -0.037998 -0.555600 3 6 0 1.628661 -0.960165 0.686177 4 6 0 1.503421 -0.130164 1.971935 5 6 0 2.582410 0.959652 2.026064 6 6 0 2.487556 1.872289 0.812872 7 1 0 0.638913 0.482395 -0.514178 8 1 0 0.535132 0.374210 2.003495 9 1 0 1.561761 -0.785684 2.847771 10 1 0 2.429037 1.539566 2.941807 11 1 0 3.582978 0.523551 2.113954 12 1 0 1.513943 2.380395 0.832705 13 6 0 2.241647 2.154623 -1.636932 14 1 0 2.817347 3.073800 -1.493743 15 1 0 2.454825 1.782773 -2.642779 16 1 0 1.179444 2.419054 -1.586119 17 6 0 4.086996 0.737160 -0.785947 18 1 0 4.204630 0.198513 -1.731163 19 1 0 4.697231 1.641299 -0.855778 20 1 0 4.514726 0.121770 0.006356 21 6 0 2.846562 -1.885270 0.800805 22 1 0 2.652590 -2.681258 1.526263 23 1 0 3.140518 -2.353964 -0.141654 24 1 0 3.713970 -1.339635 1.167533 25 6 0 1.605997 -0.841298 -1.845901 26 1 0 1.499657 -0.201319 -2.723165 27 1 0 2.524803 -1.417693 -1.979128 28 6 0 0.364060 -1.817447 -1.887770 29 1 0 -0.530471 -1.190970 -1.893789 30 1 0 0.400327 -2.432114 -2.787919 31 6 0 0.273241 -1.940008 0.608103 32 1 0 0.385845 -2.650456 1.432631 33 6 0 0.474297 -2.602925 -0.663541 34 6 0 0.925820 -3.997213 -0.735953 35 1 0 1.523164 -4.212978 -1.624157 36 1 0 1.407668 -4.348955 0.176271 37 1 0 -0.006497 -4.581235 -0.842315 38 6 0 -1.051267 -1.169616 0.757869 39 1 0 -1.103124 -0.804526 1.784977 40 1 0 -1.069227 -0.287401 0.116468 41 6 0 -2.308768 -2.005512 0.470893 42 1 0 -2.287322 -2.383524 -0.558824 43 1 0 -2.343882 -2.878135 1.132287 44 6 0 -3.531179 -1.134107 0.670189 45 6 0 -3.939760 -0.368845 -0.352214 46 1 0 -3.420382 -0.461187 -1.305423 47 6 0 -4.128370 -1.147756 2.046053 48 1 0 -4.605003 -2.117071 2.241700 49 1 0 -3.355284 -1.018339 2.812072 50 1 0 -4.867387 -0.369700 2.199846 51 6 0 -4.994046 0.678363 -0.331816 52 1 0 -5.649273 0.617699 -1.201322 53 1 0 -5.600541 0.672421 0.570746 54 17 0 -4.216541 2.316611 -0.421874 55 7 0 3.971299 5.163550 -0.378700 56 1 0 4.865424 5.265646 0.094009 57 1 0 4.069107 5.619363 -1.277670 58 1 0 3.294485 5.701236 0.157557 59 1 0 3.239309 2.665525 0.856583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723464 0.1521741 0.1172772 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.3212151012 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000120 -0.000022 -0.000034 Rot= 1.000000 -0.000008 -0.000009 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) = -1298.98401134 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17262034D+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 0.000274508 0.000506312 -0.000156496 2 6 -0.000313440 -0.000118849 0.000157437 3 6 -0.000234043 -0.000188280 -0.000179170 4 6 0.000823615 0.000129782 -0.000161483 5 6 -0.000173336 -0.000641354 0.000510057 6 6 -0.000237871 -0.000300682 -0.000224932 7 1 -0.000060078 0.000057160 -0.000027416 8 1 -0.000275949 0.000251170 -0.000003965 9 1 0.000009175 -0.000031002 0.000095826 10 1 0.000155278 -0.000064374 -0.000100082 11 1 -0.000318831 0.000124086 0.000022336 12 1 -0.000104011 0.000018770 -0.000020713 13 6 -0.000067601 0.000297184 0.000407390 14 1 -0.000056135 0.000098290 0.000111184 15 1 0.000244731 -0.000305586 -0.000298828 16 1 0.000208863 -0.000221941 0.000087015 17 6 -0.000084282 -0.000126910 -0.000379132 18 1 0.000171692 0.000037539 0.000172073 19 1 0.000105934 0.000037957 -0.000081750 20 1 -0.000150236 0.000062346 -0.000029755 21 6 0.000007224 -0.000212570 -0.000121829 22 1 0.000125230 0.000098217 0.000027766 23 1 -0.000121528 0.000085749 0.000325608 24 1 -0.000068778 -0.000054570 -0.000105202 25 6 0.000152098 -0.000007733 0.000130684 26 1 -0.000001203 0.000126508 -0.000109170 27 1 -0.000004292 -0.000025483 0.000009035 28 6 -0.000087489 0.000216082 -0.000140877 29 1 0.000039410 0.000013750 -0.000028186 30 1 -0.000014112 -0.000083271 -0.000151250 31 6 -0.000093888 -0.000069251 -0.000186314 32 1 -0.000014585 -0.000017551 -0.000048314 33 6 0.000254116 0.000248521 0.000694235 34 6 -0.000410170 -0.000065239 -0.000030170 35 1 0.000126743 0.000018856 -0.000058414 36 1 -0.000030510 -0.000016529 0.000130192 37 1 0.000168816 0.000049399 -0.000152257 38 6 0.000350287 -0.000499801 0.000190803 39 1 -0.000091154 0.000100543 0.000158657 40 1 -0.000107575 0.000440507 -0.000313773 41 6 -0.000259550 0.000210876 -0.000265569 42 1 0.000009689 0.000053870 0.000070849 43 1 0.000134292 -0.000323951 0.000257582 44 6 0.000595750 -0.000402641 0.000652341 45 6 -0.000879916 0.000756785 -0.000592937 46 1 0.000127414 -0.000000451 0.000021997 47 6 0.002731225 -0.003198827 -0.000048442 48 1 0.000344705 0.001402321 -0.000088953 49 1 -0.000089766 -0.000331818 -0.000376453 50 1 -0.002896923 0.002107466 0.000412558 51 6 -0.000033001 -0.000343518 -0.000251499 52 1 0.000236127 0.000015835 0.000317609 53 1 -0.000021286 -0.000046126 -0.000003628 54 17 -0.000797773 -0.000084098 -0.000119322 55 7 0.000917633 0.000346570 0.003751850 56 1 -0.001775400 -0.000273150 -0.000742166 57 1 -0.000531108 0.000985022 -0.001085553 58 1 0.001754369 -0.001107681 -0.002043714 59 1 0.000336897 0.000265766 0.000012630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751850 RMS 0.000640238 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 = 0.17170 NET REACTION COORDINATE UP TO THIS POINT = 50.85243 # 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 2.630559 1.149943 -0.539621 2 6 0 1.603739 -0.037959 -0.554929 3 6 0 1.627702 -0.960707 0.686122 4 6 0 1.503981 -0.130507 1.972280 5 6 0 2.582267 0.957363 2.026865 6 6 0 2.487388 1.871318 0.813908 7 1 0 0.638897 0.483414 -0.513477 8 1 0 0.535160 0.376524 2.003233 9 1 0 1.560466 -0.786211 2.849225 10 1 0 2.433699 1.539255 2.942882 11 1 0 3.581987 0.521015 2.111832 12 1 0 1.513988 2.377935 0.833252 13 6 0 2.243496 2.154790 -1.636982 14 1 0 2.798167 3.083554 -1.477377 15 1 0 2.487727 1.792130 -2.640293 16 1 0 1.176853 2.395046 -1.605555 17 6 0 4.087279 0.738128 -0.786144 18 1 0 4.206985 0.193867 -1.727159 19 1 0 4.697178 1.641632 -0.862576 20 1 0 4.514547 0.128717 0.010341 21 6 0 2.845971 -1.885061 0.800982 22 1 0 2.654047 -2.680815 1.527693 23 1 0 3.138200 -2.353734 -0.141547 24 1 0 3.713981 -1.338432 1.166268 25 6 0 1.606422 -0.840162 -1.845782 26 1 0 1.501360 -0.198841 -2.722557 27 1 0 2.524633 -1.417351 -1.978521 28 6 0 0.364229 -1.816008 -1.888440 29 1 0 -0.529920 -1.189299 -1.895532 30 1 0 0.400773 -2.432404 -2.788216 31 6 0 0.273090 -1.939213 0.607844 32 1 0 0.385090 -2.650385 1.432039 33 6 0 0.474992 -2.600900 -0.662563 34 6 0 0.924323 -3.996340 -0.735412 35 1 0 1.521792 -4.212987 -1.623972 36 1 0 1.405570 -4.347961 0.177467 37 1 0 -0.008665 -4.578629 -0.842282 38 6 0 -1.050969 -1.168873 0.757273 39 1 0 -1.104121 -0.801899 1.784452 40 1 0 -1.070996 -0.285938 0.114388 41 6 0 -2.308857 -2.005393 0.470853 42 1 0 -2.288178 -2.383583 -0.558736 43 1 0 -2.339891 -2.879216 1.134753 44 6 0 -3.529832 -1.133740 0.670587 45 6 0 -3.941587 -0.368854 -0.352685 46 1 0 -3.418475 -0.459358 -1.304749 47 6 0 -4.124637 -1.149207 2.046813 48 1 0 -4.628177 -2.103645 2.231256 49 1 0 -3.349310 -1.054428 2.810531 50 1 0 -4.856763 -0.354147 2.212120 51 6 0 -4.995387 0.676842 -0.331720 52 1 0 -5.650320 0.615215 -1.200664 53 1 0 -5.601780 0.669860 0.570853 54 17 0 -4.219706 2.316262 -0.422305 55 7 0 3.976559 5.161626 -0.379326 56 1 0 4.865781 5.282765 0.089966 57 1 0 4.061102 5.615091 -1.287214 58 1 0 3.293587 5.694472 0.142259 59 1 0 3.240113 2.664472 0.859527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2724432 0.1520962 0.1172540 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.3623138017 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000002 0.000012 -0.000112 Rot= 1.000000 0.000030 -0.000004 -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) = -1298.98401199 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17076085D+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 -0.000199306 -0.000476599 0.000024937 2 6 0.000201499 0.000413970 -0.000115781 3 6 0.000228496 0.000265307 0.000257458 4 6 -0.000904830 0.000089654 0.000498698 5 6 0.000165799 0.000470850 0.000234075 6 6 0.000703774 -0.000256371 -0.000101605 7 1 0.000060159 -0.000053934 -0.000023506 8 1 0.000558542 -0.000372638 0.000017463 9 1 -0.000045762 0.000235734 -0.000416234 10 1 -0.000092935 -0.000492896 -0.000364299 11 1 0.000254440 -0.000105332 0.000127015 12 1 -0.000544101 0.000408725 0.000029571 13 6 0.001007104 -0.000479670 -0.000287078 14 1 0.000214527 0.000352581 0.000087202 15 1 -0.000320196 -0.000035343 0.000202094 16 1 -0.000959460 0.000318579 -0.000078850 17 6 0.000116863 -0.000023910 0.000146113 18 1 -0.000107588 -0.000213883 -0.000169030 19 1 0.000166448 0.000290354 0.000067255 20 1 0.000202762 -0.000122003 0.000154162 21 6 0.000236862 -0.000161658 0.000124868 22 1 0.000053847 0.000240310 -0.000131991 23 1 0.000077729 -0.000107717 0.000158593 24 1 -0.000340296 -0.000217175 -0.000283499 25 6 -0.000043226 0.000086012 0.000006352 26 1 0.000010837 0.000028999 -0.000026485 27 1 0.000117936 0.000017520 -0.000017770 28 6 0.000246596 -0.000287805 0.000104516 29 1 -0.000074089 0.000000416 0.000028161 30 1 -0.000015823 0.000206961 0.000218717 31 6 -0.000149115 0.000168495 0.000606695 32 1 -0.000028052 0.000095133 -0.000047487 33 6 -0.000210095 -0.000345256 -0.000921966 34 6 0.000036252 0.000236677 -0.000073617 35 1 -0.000027264 0.000097452 0.000266463 36 1 -0.000080542 -0.000085041 -0.000064190 37 1 0.000032027 -0.000021213 -0.000122324 38 6 -0.000257688 0.000555684 -0.000116581 39 1 0.000049547 -0.000134177 -0.000277974 40 1 0.000111305 -0.000353108 0.000239547 41 6 0.000573198 -0.000806223 0.000500731 42 1 0.000087758 -0.000037095 0.000085934 43 1 -0.000239105 0.000815735 -0.000729781 44 6 -0.000492846 0.000348763 -0.000359628 45 6 0.000944014 -0.000500714 0.000336366 46 1 -0.000330315 -0.000029864 0.000236024 47 6 -0.003187971 0.001755719 -0.000772499 48 1 -0.000096441 -0.000831227 -0.000051531 49 1 0.001054755 0.000649835 0.001268346 50 1 0.002141303 -0.001559330 -0.000273585 51 6 -0.000262391 0.000029395 -0.000018721 52 1 -0.000039213 0.000072506 0.000021449 53 1 -0.000026093 0.000001609 0.000053666 54 17 -0.000836277 -0.000150705 -0.000110096 55 7 0.000744766 0.000259858 -0.005446056 56 1 0.001096229 0.000281602 0.000503304 57 1 0.000215496 -0.001809855 0.002985555 58 1 -0.001751108 0.001231464 0.001840613 59 1 -0.000048743 0.000044846 -0.000029776 ------------------------------------------------------------------- Cartesian Forces: Max 0.005446056 RMS 0.000722279 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 = 0.17117 NET REACTION COORDINATE UP TO THIS POINT = 51.02359 # 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 2.631427 1.149218 -0.539487 2 6 0 1.605157 -0.036123 -0.554868 3 6 0 1.628301 -0.960709 0.686401 4 6 0 1.504070 -0.131143 1.972549 5 6 0 2.582179 0.957424 2.027681 6 6 0 2.489471 1.872149 0.813755 7 1 0 0.640159 0.484776 -0.513004 8 1 0 0.536412 0.373397 2.004417 9 1 0 1.563010 -0.786096 2.847062 10 1 0 2.429408 1.534392 2.944026 11 1 0 3.582514 0.520991 2.116627 12 1 0 1.515453 2.384205 0.832952 13 6 0 2.244886 2.154257 -1.636820 14 1 0 2.779970 3.093493 -1.457520 15 1 0 2.514537 1.802324 -2.637883 16 1 0 1.169996 2.375022 -1.626852 17 6 0 4.089618 0.737452 -0.784728 18 1 0 4.209453 0.183493 -1.720353 19 1 0 4.700717 1.640316 -0.869076 20 1 0 4.516404 0.134491 0.017209 21 6 0 2.846048 -1.886739 0.801043 22 1 0 2.654440 -2.681612 1.528230 23 1 0 3.139312 -2.356271 -0.140711 24 1 0 3.714055 -1.340621 1.164981 25 6 0 1.606893 -0.838572 -1.845663 26 1 0 1.501091 -0.196173 -2.721919 27 1 0 2.526274 -1.414506 -1.979593 28 6 0 0.365034 -1.815431 -1.887776 29 1 0 -0.529597 -1.188998 -1.893677 30 1 0 0.401041 -2.429113 -2.788323 31 6 0 0.273015 -1.939409 0.608289 32 1 0 0.383968 -2.650985 1.431614 33 6 0 0.474113 -2.601777 -0.663798 34 6 0 0.923907 -3.996365 -0.736965 35 1 0 1.524870 -4.211491 -1.621680 36 1 0 1.400669 -4.350563 0.176062 37 1 0 -0.006785 -4.577741 -0.849163 38 6 0 -1.050550 -1.168876 0.758358 39 1 0 -1.103827 -0.803534 1.785393 40 1 0 -1.068867 -0.286728 0.116554 41 6 0 -2.307203 -2.005205 0.469889 42 1 0 -2.284852 -2.380835 -0.560506 43 1 0 -2.344405 -2.878243 1.127399 44 6 0 -3.530379 -1.133872 0.670656 45 6 0 -3.941141 -0.368543 -0.351637 46 1 0 -3.422180 -0.459683 -1.304463 47 6 0 -4.128026 -1.149093 2.046664 48 1 0 -4.653559 -2.094885 2.222499 49 1 0 -3.346934 -1.074136 2.815033 50 1 0 -4.828959 -0.336688 2.219836 51 6 0 -4.996990 0.676140 -0.330375 52 1 0 -5.652723 0.615231 -1.197929 53 1 0 -5.602259 0.668319 0.572995 54 17 0 -4.222737 2.315944 -0.422414 55 7 0 3.977245 5.162758 -0.382230 56 1 0 4.868350 5.292490 0.085457 57 1 0 4.066473 5.592807 -1.291480 58 1 0 3.295593 5.707868 0.138457 59 1 0 3.244051 2.664353 0.858736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2724094 0.1519956 0.1171896 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2129.0712828150 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000162 0.000024 -0.000013 Rot= 1.000000 0.000004 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) = -1298.98397252 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16849532D+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 0.000446781 0.000269484 0.000190446 2 6 -0.000278165 -0.001039235 0.000377997 3 6 0.000163502 -0.000073163 -0.000178888 4 6 0.000542712 0.000115174 -0.000841327 5 6 0.000359655 -0.000210632 -0.000604782 6 6 -0.000626486 0.000456216 0.000554018 7 1 0.000059229 0.000012852 0.000031315 8 1 -0.000603333 0.000339347 0.000032986 9 1 -0.000047679 -0.000596901 0.000792038 10 1 -0.000031084 0.000583109 0.000352303 11 1 -0.000269982 0.000119468 -0.000153539 12 1 0.001034045 -0.000694884 -0.000025374 13 6 -0.000267211 0.001059022 -0.000403301 14 1 -0.000399305 -0.000869238 -0.000644221 15 1 -0.000294712 0.000189654 0.000392657 16 1 0.001276069 -0.000066762 0.000234684 17 6 -0.000040808 -0.000077137 0.000265915 18 1 -0.000174471 0.000014201 -0.000107869 19 1 -0.000300510 -0.000032904 0.000115396 20 1 0.000245064 0.000016650 0.000104955 21 6 -0.000006603 0.000133263 -0.000133832 22 1 -0.000063677 0.000088422 0.000019168 23 1 -0.000132792 -0.000084937 0.000041193 24 1 0.000058384 0.000078349 -0.000033766 25 6 0.000172194 0.000179682 -0.000109692 26 1 -0.000043396 -0.000109943 0.000034439 27 1 -0.000225972 0.000056830 0.000043399 28 6 0.000018685 0.000509296 -0.000092261 29 1 0.000058196 0.000020232 -0.000006045 30 1 0.000028169 -0.000226475 -0.000246384 31 6 0.000040090 -0.000045926 -0.000453891 32 1 0.000141281 -0.000091157 0.000171042 33 6 0.000263046 0.000487910 0.000552869 34 6 0.000172947 0.000681112 0.000281537 35 1 0.000477824 -0.000023684 -0.000651092 36 1 0.000204102 -0.000140119 0.000576053 37 1 -0.000983370 -0.000662884 -0.000286890 38 6 -0.000014365 -0.000379163 0.000103861 39 1 0.000002281 0.000068300 0.000130394 40 1 -0.000095916 0.000365102 -0.000204314 41 6 -0.000928363 0.001382791 -0.001001408 42 1 -0.000061101 0.000069214 -0.000066774 43 1 0.000292510 -0.001246031 0.001133632 44 6 0.000470503 -0.000218644 0.000034163 45 6 -0.000451655 0.000169046 0.000135942 46 1 0.000331648 -0.000052713 -0.000352441 47 6 0.002948466 -0.000845142 0.001079069 48 1 0.000236304 0.000339693 0.000088019 49 1 -0.001336794 -0.000457299 -0.001360439 50 1 -0.001574077 0.000999184 0.000041803 51 6 0.000218979 -0.000059054 0.000497276 52 1 -0.000243753 -0.000168836 -0.000337532 53 1 -0.000034022 0.000041511 0.000045920 54 17 -0.000790760 -0.000041456 -0.000052254 55 7 -0.000342455 -0.000651995 0.005019556 56 1 -0.000235645 -0.000423034 -0.000079276 57 1 -0.000160767 0.001924816 -0.003567550 58 1 0.001019009 -0.000880783 -0.001493126 59 1 -0.000222446 -0.000299800 0.000014225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019556 RMS 0.000716824 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 = 0.16637 NET REACTION COORDINATE UP TO THIS POINT = 51.18996 # 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 2.633492 1.148992 -0.537185 2 6 0 1.606119 -0.037702 -0.553623 3 6 0 1.629642 -0.960566 0.686857 4 6 0 1.504396 -0.130941 1.972965 5 6 0 2.583997 0.956861 2.028566 6 6 0 2.490384 1.871198 0.816042 7 1 0 0.641630 0.483441 -0.511418 8 1 0 0.536298 0.375064 2.003532 9 1 0 1.560367 -0.787419 2.849061 10 1 0 2.432581 1.536749 2.944632 11 1 0 3.583537 0.519874 2.115753 12 1 0 1.517644 2.379546 0.835825 13 6 0 2.248698 2.154269 -1.636579 14 1 0 2.789300 3.089240 -1.466307 15 1 0 2.509764 1.797033 -2.637142 16 1 0 1.177444 2.380865 -1.619833 17 6 0 4.090911 0.736099 -0.781074 18 1 0 4.209687 0.184288 -1.718283 19 1 0 4.701055 1.638726 -0.862666 20 1 0 4.517386 0.131763 0.019413 21 6 0 2.846381 -1.886783 0.801233 22 1 0 2.652926 -2.681571 1.528445 23 1 0 3.137401 -2.357414 -0.141106 24 1 0 3.715567 -1.341853 1.165230 25 6 0 1.608612 -0.837536 -1.845762 26 1 0 1.504144 -0.194477 -2.721367 27 1 0 2.526765 -1.414744 -1.979524 28 6 0 0.366257 -1.812714 -1.889357 29 1 0 -0.527596 -1.185414 -1.895690 30 1 0 0.402408 -2.427316 -2.789887 31 6 0 0.272953 -1.938220 0.606913 32 1 0 0.384989 -2.649517 1.430891 33 6 0 0.474995 -2.599046 -0.664696 34 6 0 0.923442 -3.994556 -0.738286 35 1 0 1.525239 -4.210161 -1.624221 36 1 0 1.399468 -4.349969 0.175694 37 1 0 -0.010274 -4.575230 -0.851936 38 6 0 -1.051581 -1.167831 0.756442 39 1 0 -1.105170 -0.802193 1.783622 40 1 0 -1.070584 -0.284798 0.114852 41 6 0 -2.308787 -2.004628 0.468800 42 1 0 -2.287189 -2.380307 -0.561456 43 1 0 -2.340856 -2.879329 1.129955 44 6 0 -3.529246 -1.133625 0.671084 45 6 0 -3.942553 -0.369527 -0.351126 46 1 0 -3.424377 -0.460580 -1.305263 47 6 0 -4.123041 -1.147390 2.048295 48 1 0 -4.656423 -2.089135 2.221746 49 1 0 -3.342412 -1.084140 2.813551 50 1 0 -4.823802 -0.329771 2.223942 51 6 0 -5.000538 0.673269 -0.328136 52 1 0 -5.659106 0.608264 -1.194925 53 1 0 -5.604117 0.664585 0.576394 54 17 0 -4.230868 2.315466 -0.423713 55 7 0 3.983209 5.160562 -0.384769 56 1 0 4.881185 5.299993 0.068107 57 1 0 4.054189 5.588296 -1.303952 58 1 0 3.304923 5.702639 0.136860 59 1 0 3.243495 2.663487 0.861519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2725385 0.1518025 0.1171112 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.9267676254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000167 -0.000049 -0.000076 Rot= 1.000000 0.000040 -0.000028 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) = -1298.98405623 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16829956D+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 0.000022763 0.000156387 -0.000173879 2 6 0.000467103 0.000461259 -0.000098336 3 6 -0.000246008 -0.000019567 -0.000105664 4 6 0.000182008 -0.000198590 0.000239122 5 6 -0.000203894 -0.000092084 0.000290617 6 6 0.000375206 -0.000350234 -0.000162117 7 1 -0.000119011 0.000147977 -0.000039320 8 1 -0.000010078 0.000043886 -0.000001905 9 1 0.000002152 0.000210837 -0.000240638 10 1 0.000028465 -0.000113581 -0.000076557 11 1 0.000058467 -0.000040208 0.000044314 12 1 -0.000480914 0.000269493 -0.000067670 13 6 0.000051261 -0.000742699 0.000207193 14 1 0.000394271 0.000283246 -0.000001289 15 1 -0.000180309 -0.000055094 -0.000063884 16 1 -0.000174061 0.000245594 0.000079658 17 6 -0.000325182 -0.000306136 -0.000118503 18 1 0.000007901 0.000059774 0.000017723 19 1 0.000188095 0.000390116 -0.000036192 20 1 0.000274314 -0.000177507 0.000272477 21 6 0.000094824 -0.000354450 -0.000041166 22 1 0.000106389 0.000189535 -0.000064752 23 1 -0.000039926 0.000064473 0.000303456 24 1 -0.000176442 -0.000079902 -0.000163843 25 6 0.000051247 -0.000038489 0.000121993 26 1 -0.000038925 0.000029369 -0.000010103 27 1 0.000054912 0.000002340 0.000005360 28 6 0.000026465 0.000018808 -0.000001318 29 1 -0.000043587 -0.000004961 -0.000014300 30 1 -0.000014400 -0.000006281 0.000024406 31 6 -0.000099419 0.000057804 0.000239263 32 1 -0.000095326 -0.000014779 -0.000098035 33 6 0.000048659 -0.000211446 -0.000072181 34 6 -0.000230603 -0.000048053 -0.000224349 35 1 -0.000075411 0.000128975 0.000210929 36 1 -0.000069041 -0.000007333 0.000037010 37 1 0.000260655 0.000068531 -0.000116955 38 6 0.000242802 -0.000013889 0.000060520 39 1 0.000041534 -0.000005194 0.000009102 40 1 -0.000017103 -0.000000267 -0.000057793 41 6 0.000562745 -0.000486008 0.000276061 42 1 -0.000033930 -0.000072751 -0.000050335 43 1 -0.000056393 0.000359415 -0.000323559 44 6 -0.000222123 0.000163767 0.000079583 45 6 -0.000312771 0.000311837 -0.000153852 46 1 -0.000016043 -0.000035795 0.000063182 47 6 -0.000818523 0.000549496 0.000150480 48 1 0.000219921 0.000112406 0.000030751 49 1 -0.000057352 0.000153953 0.000035630 50 1 0.000633855 -0.000837753 -0.000121958 51 6 -0.000130121 -0.000169425 -0.000279616 52 1 0.000302926 0.000044431 0.000326189 53 1 0.000030285 0.000071744 0.000044587 54 17 -0.000910249 -0.000286149 -0.000073530 55 7 0.002059034 0.000199474 -0.001948454 56 1 -0.000900495 -0.000211776 -0.000317784 57 1 -0.000164531 -0.000647795 0.001588921 58 1 -0.000707264 0.000645701 0.000553533 59 1 0.000181176 0.000187568 0.000007775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059034 RMS 0.000352055 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 = 0.15841 NET REACTION COORDINATE UP TO THIS POINT = 51.34837 # 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 2.634772 1.149621 -0.536930 2 6 0 1.607436 -0.034571 -0.554114 3 6 0 1.628571 -0.960498 0.686780 4 6 0 1.504220 -0.131513 1.973404 5 6 0 2.582888 0.955777 2.029790 6 6 0 2.491128 1.871206 0.816597 7 1 0 0.642769 0.487476 -0.512958 8 1 0 0.536345 0.375692 2.003979 9 1 0 1.560747 -0.786724 2.848396 10 1 0 2.433258 1.535316 2.945874 11 1 0 3.582451 0.518048 2.117124 12 1 0 1.517196 2.381921 0.834824 13 6 0 2.250961 2.153406 -1.635196 14 1 0 2.825623 3.074938 -1.488468 15 1 0 2.474576 1.780111 -2.639310 16 1 0 1.187182 2.414296 -1.590965 17 6 0 4.092270 0.736013 -0.779215 18 1 0 4.214419 0.193235 -1.720821 19 1 0 4.705705 1.638960 -0.850205 20 1 0 4.515746 0.123302 0.018321 21 6 0 2.844986 -1.887878 0.801768 22 1 0 2.651453 -2.683315 1.528080 23 1 0 3.137202 -2.356920 -0.140294 24 1 0 3.713757 -1.343317 1.167477 25 6 0 1.609544 -0.836738 -1.845150 26 1 0 1.505256 -0.194379 -2.721314 27 1 0 2.528125 -1.414037 -1.978482 28 6 0 0.366538 -1.811548 -1.889256 29 1 0 -0.527110 -1.183598 -1.896443 30 1 0 0.402870 -2.425097 -2.790041 31 6 0 0.273008 -1.937905 0.606920 32 1 0 0.383440 -2.649956 1.429688 33 6 0 0.474710 -2.598599 -0.664948 34 6 0 0.923026 -3.993579 -0.740049 35 1 0 1.525209 -4.205900 -1.624182 36 1 0 1.398175 -4.349821 0.173701 37 1 0 -0.008028 -4.573600 -0.856330 38 6 0 -1.050485 -1.167009 0.755943 39 1 0 -1.104448 -0.799458 1.782529 40 1 0 -1.070133 -0.285266 0.112344 41 6 0 -2.306943 -2.004535 0.469139 42 1 0 -2.287400 -2.382258 -0.560638 43 1 0 -2.340595 -2.876320 1.130095 44 6 0 -3.530107 -1.133652 0.670657 45 6 0 -3.944987 -0.370292 -0.351662 46 1 0 -3.427709 -0.462460 -1.306045 47 6 0 -4.122828 -1.147810 2.048624 48 1 0 -4.639884 -2.096003 2.231050 49 1 0 -3.340357 -1.066124 2.811544 50 1 0 -4.831986 -0.341387 2.221970 51 6 0 -5.002677 0.671778 -0.327264 52 1 0 -5.662983 0.607195 -1.191113 53 1 0 -5.603961 0.662200 0.578989 54 17 0 -4.234139 2.314545 -0.424071 55 7 0 3.987013 5.160395 -0.389305 56 1 0 4.887416 5.292613 0.056815 57 1 0 4.054259 5.593598 -1.301624 58 1 0 3.316026 5.701908 0.148336 59 1 0 3.245705 2.663536 0.864422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726135 0.1516924 0.1170619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.8397178864 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000239 0.000062 0.000123 Rot= 1.000000 -0.000015 -0.000014 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) = -1298.98407354 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17536941D+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 0.000480436 -0.000027736 0.000424031 2 6 -0.000486220 -0.001084982 0.000393343 3 6 0.000167578 0.000315766 -0.000121479 4 6 -0.000451462 0.000528420 -0.000469674 5 6 0.000554261 0.000183099 -0.000447784 6 6 -0.000110661 0.000658361 0.000340435 7 1 0.000103951 -0.000084252 0.000012291 8 1 0.000112499 -0.000174468 0.000039598 9 1 -0.000066878 -0.000471796 0.000542784 10 1 -0.000178528 0.000041066 0.000090948 11 1 -0.000046635 0.000075020 -0.000055272 12 1 0.000702170 -0.000418835 0.000068187 13 6 0.000616904 0.001512398 -0.000148361 14 1 -0.000838572 -0.000893932 -0.000077434 15 1 -0.000172101 0.000092359 0.000182424 16 1 0.000535707 -0.000134206 -0.000122895 17 6 0.000629872 0.000041970 0.000536650 18 1 -0.000050172 -0.000152425 -0.000172463 19 1 -0.000378500 -0.000311233 0.000021413 20 1 -0.000146028 0.000286117 -0.000421260 21 6 0.000135319 0.000166636 0.000156180 22 1 -0.000039975 0.000160235 -0.000046367 23 1 0.000052021 -0.000135846 -0.000030829 24 1 -0.000176617 -0.000106654 -0.000183737 25 6 0.000169192 0.000065075 -0.000104392 26 1 -0.000046719 -0.000130019 -0.000030084 27 1 -0.000159185 0.000087513 0.000064780 28 6 0.000043166 0.000359851 0.000174047 29 1 0.000072730 -0.000086630 0.000086742 30 1 0.000022144 -0.000195320 -0.000152472 31 6 -0.000061639 0.000392126 -0.000200204 32 1 0.000064602 -0.000150646 0.000261568 33 6 -0.000060785 0.000279833 -0.000255991 34 6 0.000273640 0.000773765 0.000748004 35 1 0.000663191 -0.000197975 -0.000789614 36 1 0.000017460 -0.000112556 0.000192540 37 1 -0.000943417 -0.000662490 -0.000225570 38 6 -0.000202287 0.000121220 -0.000184724 39 1 0.000067544 -0.000076854 -0.000083731 40 1 0.000071761 -0.000033519 0.000062559 41 6 -0.000779697 0.001029674 -0.000530055 42 1 0.000160491 0.000082968 0.000021044 43 1 0.000060016 -0.000852121 0.000621860 44 6 0.000230516 -0.000263077 0.000073250 45 6 0.000146373 -0.000162319 -0.000006706 46 1 0.000034726 0.000059690 -0.000020269 47 6 0.001613073 -0.000307916 0.000266963 48 1 -0.000036227 -0.000276004 -0.000044015 49 1 -0.000382682 -0.000057918 -0.000231535 50 1 -0.000907924 0.000718547 -0.000013542 51 6 -0.000066260 0.000079637 0.000566809 52 1 -0.000159425 -0.000031579 -0.000410349 53 1 0.000068637 0.000164277 -0.000053077 54 17 -0.000902930 -0.000327404 -0.000061761 55 7 -0.000681872 -0.000035626 0.002551643 56 1 0.000720160 -0.000312282 0.000432049 57 1 -0.000516900 0.001091371 -0.001579861 58 1 0.000827738 -0.000765182 -0.001538298 59 1 -0.000367582 -0.000333192 -0.000118336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551643 RMS 0.000479809 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 = 0.18308 NET REACTION COORDINATE UP TO THIS POINT = 51.53145 # 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 2.636438 1.148722 -0.535790 2 6 0 1.607045 -0.037681 -0.553444 3 6 0 1.630170 -0.959597 0.686759 4 6 0 1.504544 -0.130057 1.972920 5 6 0 2.586290 0.957105 2.029345 6 6 0 2.493829 1.871612 0.817003 7 1 0 0.643007 0.484446 -0.511790 8 1 0 0.537267 0.375005 2.003161 9 1 0 1.559690 -0.786883 2.848841 10 1 0 2.433748 1.535561 2.945519 11 1 0 3.585711 0.519285 2.117276 12 1 0 1.520925 2.380621 0.836861 13 6 0 2.251796 2.155962 -1.632819 14 1 0 2.827600 3.073528 -1.489823 15 1 0 2.461289 1.780477 -2.638604 16 1 0 1.190951 2.422316 -1.580966 17 6 0 4.093058 0.734249 -0.780571 18 1 0 4.211960 0.193928 -1.724619 19 1 0 4.703588 1.637443 -0.849635 20 1 0 4.519125 0.120072 0.012338 21 6 0 2.846681 -1.886929 0.801976 22 1 0 2.650789 -2.682888 1.526975 23 1 0 3.139422 -2.356408 -0.140250 24 1 0 3.715020 -1.344280 1.169094 25 6 0 1.609884 -0.838043 -1.845352 26 1 0 1.505627 -0.196131 -2.721837 27 1 0 2.528048 -1.415460 -1.977737 28 6 0 0.366932 -1.812388 -1.890143 29 1 0 -0.526395 -1.184533 -1.897853 30 1 0 0.404120 -2.427725 -2.790495 31 6 0 0.272840 -1.936682 0.606033 32 1 0 0.383432 -2.648144 1.430330 33 6 0 0.474159 -2.598901 -0.666219 34 6 0 0.922905 -3.994328 -0.739146 35 1 0 1.524484 -4.209835 -1.626322 36 1 0 1.397838 -4.349920 0.174079 37 1 0 -0.010157 -4.575831 -0.852962 38 6 0 -1.051251 -1.165796 0.754514 39 1 0 -1.103549 -0.798930 1.781032 40 1 0 -1.069602 -0.284298 0.111690 41 6 0 -2.308161 -2.003066 0.468155 42 1 0 -2.285712 -2.377628 -0.562406 43 1 0 -2.339747 -2.878277 1.127339 44 6 0 -3.530036 -1.133705 0.671941 45 6 0 -3.945162 -0.370243 -0.350025 46 1 0 -3.428651 -0.461644 -1.304735 47 6 0 -4.122480 -1.147321 2.049700 48 1 0 -4.608111 -2.107533 2.242588 49 1 0 -3.348977 -1.027947 2.813435 50 1 0 -4.861568 -0.364430 2.209344 51 6 0 -5.005058 0.671348 -0.327321 52 1 0 -5.663777 0.604265 -1.193744 53 1 0 -5.607341 0.664493 0.577678 54 17 0 -4.238020 2.313946 -0.425048 55 7 0 3.988955 5.160430 -0.388999 56 1 0 4.893758 5.268834 0.059322 57 1 0 4.054929 5.616987 -1.293946 58 1 0 3.322618 5.695790 0.154199 59 1 0 3.246707 2.663567 0.862630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726147 0.1515749 0.1169924 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.5920569630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000060 -0.000049 0.000056 Rot= 1.000000 -0.000005 -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) = -1298.98409673 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17185044D+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 -0.000469046 0.000020430 -0.000293930 2 6 0.000668712 0.001099650 -0.000218371 3 6 -0.000297594 -0.000472963 0.000082648 4 6 0.001284946 -0.000487629 0.000118934 5 6 -0.000490094 -0.000601232 0.000244293 6 6 -0.000074372 -0.000583443 -0.000002426 7 1 -0.000097502 0.000172357 -0.000087621 8 1 -0.000559323 0.000569042 0.000006696 9 1 0.000059652 0.000225576 -0.000247727 10 1 0.000083069 0.000165041 0.000162922 11 1 -0.000160961 -0.000037782 0.000010640 12 1 -0.000193426 0.000090285 -0.000082465 13 6 -0.000501428 -0.000910126 0.000147094 14 1 0.000643568 0.000630952 0.000045541 15 1 0.000411317 0.000127092 -0.000043192 16 1 -0.000372110 -0.000109046 0.000081587 17 6 -0.000352382 -0.000103913 -0.000498863 18 1 0.000074103 0.000139953 0.000100972 19 1 0.000425187 0.000364528 -0.000235741 20 1 0.000042081 -0.000312667 0.000440809 21 6 -0.000509662 -0.000489348 -0.000175896 22 1 0.000070406 0.000112669 0.000036434 23 1 -0.000052779 0.000065982 0.000197440 24 1 0.000198284 0.000246463 -0.000004276 25 6 0.000096034 0.000023903 0.000126999 26 1 0.000021393 -0.000024923 0.000082671 27 1 0.000050355 -0.000044187 -0.000047937 28 6 0.000015241 -0.000231283 -0.000412597 29 1 -0.000090221 0.000023322 -0.000004706 30 1 -0.000051339 0.000202238 0.000100977 31 6 0.000057538 -0.000418236 -0.000161091 32 1 -0.000058230 0.000060487 -0.000204127 33 6 0.000271600 0.000070286 0.000894030 34 6 -0.000379646 0.000034015 -0.001309937 35 1 -0.000296676 0.000210605 0.000730291 36 1 0.000340280 -0.000148662 0.000596645 37 1 0.000145585 0.000094506 -0.000160797 38 6 0.000400121 -0.000298162 0.000294309 39 1 -0.000078708 0.000068113 0.000144782 40 1 -0.000106862 0.000297026 -0.000232629 41 6 0.000430254 0.000034330 0.000134405 42 1 -0.000219699 -0.000072859 -0.000131013 43 1 0.000049546 0.000023938 0.000066443 44 6 -0.000194007 0.000247959 -0.000003347 45 6 -0.000724937 0.000357151 -0.000011874 46 1 0.000102451 -0.000020039 -0.000069828 47 6 0.000165216 0.000741673 -0.000877999 48 1 -0.000545945 -0.001552447 0.000319253 49 1 0.000924571 0.000042868 0.000615332 50 1 -0.000427859 0.000544093 -0.000101739 51 6 0.000182076 -0.000314708 -0.000398394 52 1 0.000238566 0.000028160 0.000319465 53 1 -0.000123591 -0.000102304 0.000165495 54 17 -0.000759116 -0.000074254 -0.000139712 55 7 0.001814330 -0.000011394 -0.001760217 56 1 -0.001297022 0.000185805 -0.000519995 57 1 0.000360981 -0.000739299 0.001037453 58 1 -0.000530013 0.000527635 0.001126186 59 1 0.000387085 0.000312774 0.000007705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814330 RMS 0.000447961 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 = 0.17085 NET REACTION COORDINATE UP TO THIS POINT = 51.70230 # 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 2.636011 1.148671 -0.536823 2 6 0 1.609156 -0.034168 -0.554044 3 6 0 1.629014 -0.960566 0.687394 4 6 0 1.507344 -0.130745 1.974091 5 6 0 2.585937 0.955590 2.030094 6 6 0 2.494590 1.870387 0.817162 7 1 0 0.644591 0.487970 -0.513710 8 1 0 0.539376 0.379726 2.005625 9 1 0 1.562969 -0.786639 2.849544 10 1 0 2.435311 1.537554 2.945892 11 1 0 3.585169 0.517837 2.117413 12 1 0 1.521694 2.380361 0.836097 13 6 0 2.251531 2.156580 -1.631784 14 1 0 2.830206 3.075796 -1.485420 15 1 0 2.467774 1.785131 -2.638049 16 1 0 1.189815 2.421019 -1.582337 17 6 0 4.092583 0.734353 -0.782663 18 1 0 4.211386 0.193323 -1.726147 19 1 0 4.706193 1.637075 -0.854202 20 1 0 4.517989 0.118674 0.011772 21 6 0 2.845270 -1.887747 0.802267 22 1 0 2.651342 -2.683417 1.528687 23 1 0 3.137290 -2.357260 -0.140072 24 1 0 3.714807 -1.342952 1.167762 25 6 0 1.610756 -0.836994 -1.845053 26 1 0 1.506228 -0.195672 -2.721813 27 1 0 2.528836 -1.414980 -1.978631 28 6 0 0.367514 -1.812006 -1.889969 29 1 0 -0.526763 -1.184782 -1.897327 30 1 0 0.404260 -2.426563 -2.790348 31 6 0 0.273872 -1.936811 0.606041 32 1 0 0.383055 -2.649033 1.429421 33 6 0 0.476330 -2.597966 -0.664017 34 6 0 0.923387 -3.994277 -0.739564 35 1 0 1.524113 -4.208043 -1.624382 36 1 0 1.401657 -4.349539 0.175154 37 1 0 -0.009351 -4.575612 -0.852724 38 6 0 -1.050158 -1.165649 0.755027 39 1 0 -1.104432 -0.799100 1.782054 40 1 0 -1.070268 -0.282797 0.112000 41 6 0 -2.307455 -2.002078 0.468977 42 1 0 -2.289179 -2.378811 -0.561394 43 1 0 -2.337511 -2.876299 1.130822 44 6 0 -3.531156 -1.133232 0.671353 45 6 0 -3.948339 -0.370035 -0.350697 46 1 0 -3.428989 -0.459335 -1.304916 47 6 0 -4.123071 -1.148968 2.049249 48 1 0 -4.569766 -2.128791 2.256255 49 1 0 -3.353343 -0.989837 2.810237 50 1 0 -4.893219 -0.392821 2.198029 51 6 0 -5.007014 0.670745 -0.326757 52 1 0 -5.666385 0.605182 -1.191305 53 1 0 -5.608488 0.662244 0.579352 54 17 0 -4.241544 2.314214 -0.425822 55 7 0 3.993686 5.159127 -0.391296 56 1 0 4.892567 5.259626 0.061289 57 1 0 4.067659 5.623699 -1.288369 58 1 0 3.328553 5.692064 0.162363 59 1 0 3.249459 2.661874 0.863165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726310 0.1514607 0.1169308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.3841161735 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000207 -0.000008 0.000139 Rot= 1.000000 -0.000007 -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) = -1298.98410293 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17584059D+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 0.000740926 0.000600807 0.000346475 2 6 -0.000988361 -0.001503953 0.000329109 3 6 0.000466617 0.000891978 -0.000323898 4 6 -0.001869001 0.000553036 -0.000112481 5 6 0.000740473 0.000686042 0.000235743 6 6 0.000203890 -0.000025726 -0.000024962 7 1 0.000020709 -0.000086404 0.000071773 8 1 0.000848194 -0.000858712 -0.000022859 9 1 -0.000089091 -0.000136554 0.000190710 10 1 0.000030219 -0.000534611 -0.000416321 11 1 0.000143326 0.000045847 0.000085573 12 1 0.000066396 0.000041465 0.000046439 13 6 0.001043985 0.001160117 -0.000179249 14 1 -0.000856250 -0.000894120 -0.000125398 15 1 0.000006136 0.000001341 0.000127681 16 1 -0.000060389 0.000011665 -0.000022249 17 6 0.000693592 -0.000129712 0.000246101 18 1 -0.000033874 -0.000001275 0.000016569 19 1 -0.000285702 -0.000351818 0.000079099 20 1 -0.000213772 0.000418140 -0.000404103 21 6 0.000531607 -0.000038082 0.000176875 22 1 0.000062548 0.000311060 -0.000144456 23 1 0.000002300 -0.000029943 0.000178427 24 1 -0.000545964 -0.000348056 -0.000303217 25 6 0.000064215 -0.000061990 -0.000191226 26 1 0.000024316 0.000033581 -0.000040179 27 1 -0.000115099 0.000121249 0.000096597 28 6 0.000184486 0.000169623 0.000745400 29 1 0.000165746 -0.000072285 0.000067202 30 1 0.000046378 -0.000071053 0.000015330 31 6 -0.000314812 0.000526229 0.000976220 32 1 0.000056764 0.000031544 0.000100508 33 6 -0.000328544 -0.000455215 -0.001857742 34 6 -0.000024930 0.000316388 0.001892401 35 1 0.000588468 -0.000125823 -0.000775012 36 1 -0.000560449 0.000185460 -0.000820089 37 1 -0.000010213 0.000033280 -0.000077437 38 6 -0.000214447 0.000642376 -0.000305001 39 1 0.000248543 -0.000055977 -0.000155010 40 1 0.000197706 -0.000328365 0.000249028 41 6 -0.000138641 -0.000313354 0.000084789 42 1 0.000195552 0.000020735 0.000173821 43 1 -0.000175566 0.000339846 -0.000343468 44 6 -0.000218903 0.000209279 0.000034988 45 6 0.000764274 -0.000423228 -0.000010053 46 1 -0.000249299 -0.000025192 0.000262950 47 6 -0.000778428 -0.000836497 -0.000479087 48 1 0.000110909 0.000567783 -0.000037151 49 1 0.000639343 0.000179147 0.000566605 50 1 0.000163695 -0.000130456 -0.000050528 51 6 -0.000271807 0.000139755 0.000351729 52 1 -0.000230863 -0.000130012 -0.000320251 53 1 0.000063883 0.000094739 -0.000101254 54 17 -0.000712866 -0.000163726 0.000001629 55 7 -0.002870593 0.000171069 0.001277440 56 1 0.002368462 0.000089980 0.001013610 57 1 -0.000158486 0.000633072 -0.000956716 58 1 0.001011400 -0.000937886 -0.001450673 59 1 -0.000178707 -0.000156606 0.000009252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870593 RMS 0.000572606 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 = 0.17125 NET REACTION COORDINATE UP TO THIS POINT = 51.87355 # 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 2.638432 1.150300 -0.535999 2 6 0 1.607480 -0.036818 -0.553476 3 6 0 1.629469 -0.958944 0.685982 4 6 0 1.504770 -0.130852 1.972793 5 6 0 2.588035 0.955442 2.030275 6 6 0 2.496673 1.870404 0.818132 7 1 0 0.644099 0.487065 -0.512102 8 1 0 0.538623 0.374019 2.003895 9 1 0 1.560762 -0.787323 2.847714 10 1 0 2.436901 1.533075 2.946733 11 1 0 3.587122 0.516918 2.118678 12 1 0 1.524268 2.382479 0.837503 13 6 0 2.253845 2.156983 -1.632218 14 1 0 2.815533 3.080460 -1.479436 15 1 0 2.483788 1.789561 -2.636510 16 1 0 1.189126 2.408710 -1.592636 17 6 0 4.094481 0.734740 -0.782756 18 1 0 4.211141 0.191263 -1.725047 19 1 0 4.705678 1.637227 -0.858212 20 1 0 4.521337 0.124136 0.012599 21 6 0 2.845542 -1.887332 0.801911 22 1 0 2.650407 -2.682474 1.528025 23 1 0 3.137690 -2.357725 -0.139796 24 1 0 3.713627 -1.344079 1.167862 25 6 0 1.610917 -0.837384 -1.844867 26 1 0 1.507190 -0.195370 -2.721213 27 1 0 2.528944 -1.414743 -1.976776 28 6 0 0.367827 -1.811539 -1.888828 29 1 0 -0.524998 -1.183340 -1.895331 30 1 0 0.403771 -2.425362 -2.789697 31 6 0 0.273199 -1.936066 0.606693 32 1 0 0.382588 -2.648481 1.429982 33 6 0 0.473433 -2.598846 -0.666692 34 6 0 0.922332 -3.993045 -0.738334 35 1 0 1.525795 -4.207464 -1.623753 36 1 0 1.393955 -4.350781 0.174163 37 1 0 -0.008381 -4.573738 -0.855576 38 6 0 -1.050049 -1.164135 0.755068 39 1 0 -1.100854 -0.797457 1.781718 40 1 0 -1.067394 -0.283104 0.112005 41 6 0 -2.307081 -2.001096 0.468981 42 1 0 -2.286835 -2.377690 -0.561303 43 1 0 -2.340689 -2.873715 1.128367 44 6 0 -3.531638 -1.133658 0.671582 45 6 0 -3.947207 -0.369896 -0.349615 46 1 0 -3.429661 -0.459474 -1.303715 47 6 0 -4.122692 -1.151090 2.049564 48 1 0 -4.534282 -2.139522 2.274077 49 1 0 -3.357183 -0.945856 2.809052 50 1 0 -4.919173 -0.421023 2.185204 51 6 0 -5.008437 0.670060 -0.327013 52 1 0 -5.667634 0.601548 -1.192939 53 1 0 -5.610065 0.662405 0.578545 54 17 0 -4.244113 2.313753 -0.426057 55 7 0 3.995150 5.158924 -0.390900 56 1 0 4.904956 5.250334 0.056036 57 1 0 4.066582 5.625852 -1.290011 58 1 0 3.335716 5.692494 0.160893 59 1 0 3.252454 2.661343 0.864745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727162 0.1513825 0.1168955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.3867399121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000170 -0.000032 -0.000041 Rot= 1.000000 0.000023 -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) = -1298.98408371 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17110491D+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 -0.000547539 -0.000952241 0.000005869 2 6 0.000944218 0.001462377 -0.000234155 3 6 -0.000005590 -0.001036110 0.000603571 4 6 0.002109820 -0.000123313 -0.000133649 5 6 -0.000696603 -0.000837781 -0.000147941 6 6 0.000172012 0.000631818 0.000008404 7 1 0.000027856 0.000000734 -0.000112927 8 1 -0.001103777 0.000982610 0.000056306 9 1 0.000000124 -0.000232138 0.000189087 10 1 -0.000092010 0.000362779 0.000307998 11 1 -0.000189066 -0.000122784 -0.000111134 12 1 0.000344323 -0.000206429 0.000023465 13 6 -0.000678640 -0.001143766 -0.000187129 14 1 0.001061976 0.001283003 0.000288631 15 1 0.000018626 -0.000062085 -0.000110969 16 1 -0.000471270 0.000001430 -0.000046103 17 6 -0.000323486 0.000032340 -0.000255413 18 1 0.000053381 -0.000060526 0.000084308 19 1 0.000282511 0.000338457 -0.000059169 20 1 0.000158269 -0.000334181 0.000315005 21 6 -0.000555007 -0.000282609 -0.000265989 22 1 -0.000026563 0.000162074 0.000009863 23 1 0.000013239 0.000000131 0.000088933 24 1 0.000437224 0.000291020 0.000013419 25 6 -0.000032730 0.000191666 0.000210145 26 1 -0.000042333 0.000002760 -0.000033809 27 1 0.000130883 -0.000126568 -0.000046323 28 6 -0.000191824 0.000074290 -0.000955679 29 1 -0.000212100 0.000153444 -0.000066709 30 1 -0.000011605 -0.000020292 -0.000168491 31 6 -0.000163587 -0.000421616 -0.001083734 32 1 0.000052145 0.000087763 -0.000022516 33 6 0.000581012 0.000762588 0.002305196 34 6 0.000094968 0.000226711 -0.001942157 35 1 -0.000049432 0.000078507 0.000363907 36 1 0.000755510 -0.000220324 0.001417229 37 1 -0.000974224 -0.000598661 -0.000357507 38 6 0.000294529 -0.000573058 0.000294564 39 1 -0.000237536 0.000066547 0.000086609 40 1 -0.000142600 0.000455835 -0.000288311 41 6 -0.000200225 0.001071323 -0.000636292 42 1 0.000062615 0.000089478 0.000046151 43 1 0.000260436 -0.000959817 0.000736242 44 6 0.000195461 -0.000434181 0.000278175 45 6 -0.000792598 0.000409723 -0.000096060 46 1 0.000196377 -0.000007193 -0.000186514 47 6 0.001252943 0.001462292 0.000691815 48 1 -0.000159080 -0.000885787 0.000192755 49 1 -0.000941227 -0.000594549 -0.000882411 50 1 -0.000114740 0.000193882 0.000064726 51 6 -0.000031978 -0.000309484 -0.000389334 52 1 0.000245189 0.000056908 0.000284108 53 1 -0.000074738 -0.000007249 0.000086909 54 17 -0.000759476 -0.000136932 -0.000092642 55 7 0.004277828 -0.000554211 -0.001506423 56 1 -0.003174699 0.000100480 -0.001016843 57 1 -0.000014292 -0.000638763 0.000985351 58 1 -0.000756933 0.001055227 0.001427082 59 1 -0.000255966 -0.000205551 -0.000029490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277828 RMS 0.000706138 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 = 0.17067 NET REACTION COORDINATE UP TO THIS POINT = 52.04422 # 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 2.637669 1.148198 -0.535542 2 6 0 1.610356 -0.034055 -0.553021 3 6 0 1.630483 -0.960758 0.687711 4 6 0 1.507286 -0.131455 1.974285 5 6 0 2.586711 0.953806 2.031469 6 6 0 2.496904 1.870161 0.818582 7 1 0 0.646324 0.487696 -0.511784 8 1 0 0.539314 0.378297 2.004061 9 1 0 1.560837 -0.788852 2.850369 10 1 0 2.434880 1.533278 2.947839 11 1 0 3.585704 0.514952 2.120268 12 1 0 1.525497 2.380391 0.838631 13 6 0 2.253951 2.156922 -1.632150 14 1 0 2.806885 3.089218 -1.463139 15 1 0 2.506305 1.798382 -2.634852 16 1 0 1.183902 2.393514 -1.609300 17 6 0 4.094547 0.734411 -0.781075 18 1 0 4.212760 0.183500 -1.718630 19 1 0 4.706682 1.636550 -0.862584 20 1 0 4.521627 0.128654 0.019038 21 6 0 2.846103 -1.887985 0.801403 22 1 0 2.652143 -2.682176 1.529073 23 1 0 3.136597 -2.359045 -0.140472 24 1 0 3.717200 -1.343992 1.164113 25 6 0 1.611354 -0.835307 -1.844889 26 1 0 1.508002 -0.192270 -2.720647 27 1 0 2.529362 -1.413576 -1.978325 28 6 0 0.367786 -1.809460 -1.890477 29 1 0 -0.525829 -1.181240 -1.896515 30 1 0 0.404075 -2.423494 -2.791430 31 6 0 0.272714 -1.935646 0.605396 32 1 0 0.381731 -2.647330 1.429644 33 6 0 0.476206 -2.596160 -0.664338 34 6 0 0.921613 -3.993400 -0.741215 35 1 0 1.524786 -4.208104 -1.625584 36 1 0 1.395874 -4.350346 0.175012 37 1 0 -0.014604 -4.571683 -0.858514 38 6 0 -1.050047 -1.163335 0.754707 39 1 0 -1.102275 -0.796898 1.781690 40 1 0 -1.068670 -0.280726 0.111733 41 6 0 -2.307556 -1.999783 0.468504 42 1 0 -2.286038 -2.373550 -0.562422 43 1 0 -2.335768 -2.877154 1.127843 44 6 0 -3.533083 -1.134142 0.672318 45 6 0 -3.950771 -0.371087 -0.349769 46 1 0 -3.432501 -0.460779 -1.303946 47 6 0 -4.121347 -1.148837 2.051171 48 1 0 -4.502250 -2.149860 2.290472 49 1 0 -3.362051 -0.918570 2.803715 50 1 0 -4.939696 -0.440076 2.180007 51 6 0 -5.010698 0.668546 -0.327886 52 1 0 -5.667790 0.600626 -1.194320 53 1 0 -5.613895 0.661530 0.576723 54 17 0 -4.247139 2.312806 -0.426161 55 7 0 4.000351 5.157643 -0.393950 56 1 0 4.901446 5.256445 0.053244 57 1 0 4.073174 5.616493 -1.294457 58 1 0 3.343467 5.699962 0.160182 59 1 0 3.250338 2.660501 0.865361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727716 0.1512574 0.1168501 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.1454139207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000132 0.000054 -0.000011 Rot= 1.000000 0.000014 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) = -1298.98407498 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16388056D+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 0.000678182 0.001222254 -0.000005269 2 6 -0.000573241 -0.001549780 0.000303078 3 6 0.000104288 0.000969253 -0.000655338 4 6 -0.001556525 -0.000257007 0.000331520 5 6 0.000881217 0.000564865 -0.000005147 6 6 -0.000210344 -0.001430206 0.000293067 7 1 -0.000238622 0.000165921 0.000086322 8 1 0.000752018 -0.000615450 0.000033941 9 1 -0.000044154 0.000414662 -0.000424720 10 1 0.000060879 -0.000089788 -0.000147367 11 1 -0.000070033 0.000135714 -0.000015026 12 1 -0.000668660 0.000338837 -0.000078735 13 6 0.000988378 0.001217326 0.000280251 14 1 -0.001026268 -0.001475737 -0.000479414 15 1 -0.000201581 0.000033193 0.000130687 16 1 0.000535645 0.000089348 0.000147015 17 6 0.000260798 -0.000210461 0.000278921 18 1 -0.000036498 -0.000030222 -0.000106185 19 1 -0.000160810 0.000051948 0.000025900 20 1 0.000053351 0.000056850 -0.000055597 21 6 0.000522560 -0.000189563 0.000233991 22 1 0.000136262 0.000148952 -0.000042518 23 1 -0.000070625 -0.000078518 0.000069252 24 1 -0.000583807 -0.000232213 -0.000203885 25 6 0.000224234 -0.000043536 -0.000167853 26 1 0.000017238 0.000032034 -0.000044204 27 1 -0.000174888 0.000126839 0.000024177 28 6 0.000279873 0.000167145 0.000939851 29 1 0.000137955 -0.000146668 -0.000038458 30 1 -0.000003690 -0.000019737 0.000138196 31 6 0.000168206 0.000223686 0.001301311 32 1 0.000010832 0.000032206 -0.000114335 33 6 -0.000382078 -0.000708699 -0.002369447 34 6 -0.000611208 0.000061160 0.001468404 35 1 0.000150595 0.000090652 -0.000128573 36 1 -0.000573420 0.000065363 -0.000946405 37 1 0.000956638 0.000468199 0.000068368 38 6 -0.000162200 0.000569336 -0.000076847 39 1 0.000090238 -0.000038046 -0.000085993 40 1 0.000021872 -0.000188541 0.000155275 41 6 0.000363690 -0.000695067 0.000593763 42 1 -0.000119089 -0.000101149 -0.000102475 43 1 -0.000144133 0.000907552 -0.000621863 44 6 -0.000152811 0.000163297 -0.000389901 45 6 0.000342491 -0.000523731 0.000333464 46 1 0.000007806 -0.000055072 0.000018029 47 6 -0.001529031 -0.001315126 -0.000303315 48 1 0.000076315 0.001217401 -0.000500320 49 1 0.000847970 0.000493730 0.000980245 50 1 0.000713432 -0.000432295 0.000028391 51 6 -0.000288113 0.000112133 0.000064756 52 1 -0.000177593 0.000008212 -0.000159663 53 1 -0.000027263 -0.000056470 0.000071702 54 17 -0.000662157 -0.000145199 -0.000059507 55 7 -0.003158246 0.000400847 0.000911512 56 1 0.003020978 -0.000048849 0.001179730 57 1 -0.000235532 0.000499361 -0.000734314 58 1 0.000677555 -0.000896526 -0.001468698 59 1 0.000761126 0.000525378 0.000040254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158246 RMS 0.000650191 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 = 0.16699 NET REACTION COORDINATE UP TO THIS POINT = 52.21121 # 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 2.640311 1.150415 -0.534427 2 6 0 1.609581 -0.035499 -0.552772 3 6 0 1.629646 -0.959476 0.686152 4 6 0 1.505709 -0.131367 1.973571 5 6 0 2.588509 0.953806 2.031042 6 6 0 2.497823 1.869545 0.820108 7 1 0 0.646411 0.489801 -0.510958 8 1 0 0.539472 0.377213 2.005003 9 1 0 1.560942 -0.787688 2.847706 10 1 0 2.439881 1.534189 2.947740 11 1 0 3.586627 0.513042 2.117010 12 1 0 1.526025 2.384514 0.839256 13 6 0 2.257578 2.156459 -1.632158 14 1 0 2.791129 3.093924 -1.456375 15 1 0 2.527431 1.803044 -2.632446 16 1 0 1.184750 2.376859 -1.622094 17 6 0 4.096887 0.733680 -0.778055 18 1 0 4.214463 0.173796 -1.710559 19 1 0 4.708517 1.635150 -0.867666 20 1 0 4.523790 0.135010 0.027273 21 6 0 2.844851 -1.889089 0.801056 22 1 0 2.651334 -2.682231 1.529888 23 1 0 3.133393 -2.362535 -0.140616 24 1 0 3.715198 -1.345431 1.162322 25 6 0 1.611706 -0.834154 -1.845345 26 1 0 1.508472 -0.189598 -2.720257 27 1 0 2.529226 -1.412066 -1.979104 28 6 0 0.368345 -1.808268 -1.890312 29 1 0 -0.524606 -1.180010 -1.898666 30 1 0 0.405181 -2.422559 -2.791195 31 6 0 0.273263 -1.935061 0.606139 32 1 0 0.382139 -2.648119 1.428586 33 6 0 0.473656 -2.596380 -0.667407 34 6 0 0.919932 -3.991390 -0.740872 35 1 0 1.527499 -4.203335 -1.622819 36 1 0 1.387305 -4.352902 0.173812 37 1 0 -0.011042 -4.568788 -0.865949 38 6 0 -1.049513 -1.162276 0.755659 39 1 0 -1.103052 -0.797007 1.782910 40 1 0 -1.067724 -0.279139 0.113928 41 6 0 -2.305710 -1.998937 0.468059 42 1 0 -2.285837 -2.372121 -0.563346 43 1 0 -2.336112 -2.874096 1.125504 44 6 0 -3.532520 -1.134709 0.672251 45 6 0 -3.951863 -0.372243 -0.349412 46 1 0 -3.433159 -0.462222 -1.303775 47 6 0 -4.120098 -1.149377 2.052165 48 1 0 -4.482083 -2.150040 2.301459 49 1 0 -3.364293 -0.888308 2.804528 50 1 0 -4.948762 -0.455613 2.174286 51 6 0 -5.013690 0.666715 -0.328123 52 1 0 -5.670126 0.598323 -1.195052 53 1 0 -5.617744 0.658004 0.576310 54 17 0 -4.251219 2.311856 -0.426027 55 7 0 4.003756 5.157864 -0.393933 56 1 0 4.917548 5.260892 0.040038 57 1 0 4.067330 5.599428 -1.305508 58 1 0 3.354917 5.710512 0.152691 59 1 0 3.257102 2.659314 0.867932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2728723 0.1511351 0.1167972 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2128.0686537490 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000249 0.000054 -0.000157 Rot= 1.000000 0.000061 -0.000012 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) = -1298.98406849 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16597863D+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 -0.000165833 -0.000919080 0.000059466 2 6 0.000304173 0.001067707 -0.000084487 3 6 0.000159691 -0.000588458 0.000534944 4 6 0.000683421 0.000597331 -0.000428633 5 6 -0.000422365 -0.000235689 0.000446484 6 6 0.000708844 0.001758612 -0.000286558 7 1 0.000252236 -0.000253762 -0.000063040 8 1 -0.000260601 0.000126999 -0.000038136 9 1 -0.000043809 -0.000494197 0.000578450 10 1 -0.000023514 -0.000401048 -0.000243906 11 1 0.000001982 0.000055379 0.000075460 12 1 0.000784255 -0.000455044 0.000004808 13 6 -0.000264994 -0.000815193 -0.000591287 14 1 0.000654740 0.000563701 0.000048556 15 1 -0.000340102 0.000077998 0.000261854 16 1 -0.000060919 0.000266457 0.000065730 17 6 -0.000009173 -0.000210433 0.000304421 18 1 -0.000075195 0.000131092 -0.000035587 19 1 0.000000720 0.000128643 0.000006645 20 1 0.000151181 0.000033152 0.000005644 21 6 -0.000220099 -0.000168992 -0.000289071 22 1 -0.000043782 0.000208801 -0.000015830 23 1 -0.000018907 0.000117253 0.000256845 24 1 0.000197269 0.000087860 -0.000073304 25 6 -0.000046333 0.000194628 0.000043204 26 1 -0.000062337 -0.000108804 0.000043571 27 1 0.000111724 -0.000069105 -0.000004088 28 6 0.000061101 -0.000082363 -0.000698716 29 1 -0.000153286 0.000058007 0.000112657 30 1 -0.000011174 0.000084361 0.000003368 31 6 -0.000304728 0.000084876 -0.000902576 32 1 0.000050838 -0.000021707 0.000103350 33 6 0.000122369 0.000866834 0.001519914 34 6 0.000585407 0.000470066 -0.000644516 35 1 0.000309029 -0.000105269 -0.000229060 36 1 0.000295547 -0.000002324 0.000692552 37 1 -0.001258982 -0.000854643 -0.000334056 38 6 0.000076347 0.000152645 0.000061877 39 1 0.000132712 -0.000046661 -0.000026286 40 1 0.000035000 -0.000052799 -0.000011046 41 6 -0.000443797 0.000657007 -0.000452734 42 1 0.000099150 -0.000037796 0.000000215 43 1 0.000070551 -0.000578407 0.000411992 44 6 -0.000244529 0.000062672 0.000068746 45 6 0.000152981 -0.000262200 -0.000057641 46 1 -0.000168766 0.000066653 0.000193638 47 6 0.002250927 0.001626650 0.000497603 48 1 -0.000422174 -0.001364444 0.000253652 49 1 -0.000808005 -0.000809615 -0.000883962 50 1 -0.000845172 0.000702844 -0.000014545 51 6 0.000012845 -0.000204810 0.000193763 52 1 -0.000126164 -0.000009716 -0.000151682 53 1 0.000142282 0.000055495 -0.000083991 54 17 -0.000776270 -0.000313932 0.000012477 55 7 0.003465552 -0.000457990 -0.000634227 56 1 -0.002179043 -0.000213130 -0.000727535 57 1 -0.000169827 -0.000173301 0.000415132 58 1 -0.000819665 0.000819235 0.000823852 59 1 -0.001083328 -0.000812049 -0.000094372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465552 RMS 0.000577559 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 = 0.16017 NET REACTION COORDINATE UP TO THIS POINT = 52.37138 # 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 2.642150 1.149537 -0.533225 2 6 0 1.611903 -0.033586 -0.552304 3 6 0 1.631141 -0.959860 0.686692 4 6 0 1.507051 -0.132224 1.974091 5 6 0 2.588464 0.952824 2.033056 6 6 0 2.499684 1.869955 0.821117 7 1 0 0.648655 0.490396 -0.510614 8 1 0 0.540211 0.376124 2.004030 9 1 0 1.560455 -0.789649 2.849104 10 1 0 2.437286 1.530838 2.949843 11 1 0 3.586784 0.513230 2.121709 12 1 0 1.528192 2.381448 0.839916 13 6 0 2.259893 2.155927 -1.630913 14 1 0 2.813194 3.085682 -1.467900 15 1 0 2.506159 1.793504 -2.633133 16 1 0 1.191915 2.396120 -1.604372 17 6 0 4.098851 0.733652 -0.775317 18 1 0 4.218434 0.179011 -1.710528 19 1 0 4.710621 1.635253 -0.859329 20 1 0 4.524617 0.131773 0.027843 21 6 0 2.845864 -1.889049 0.800619 22 1 0 2.651512 -2.683002 1.528452 23 1 0 3.135096 -2.360726 -0.141179 24 1 0 3.716859 -1.345919 1.163161 25 6 0 1.613024 -0.832798 -1.844962 26 1 0 1.510154 -0.189019 -2.720198 27 1 0 2.530442 -1.411449 -1.978746 28 6 0 0.368926 -1.805589 -1.890821 29 1 0 -0.523946 -1.176727 -1.897222 30 1 0 0.404885 -2.418865 -2.792171 31 6 0 0.272294 -1.933577 0.605005 32 1 0 0.380873 -2.646751 1.427706 33 6 0 0.474488 -2.593816 -0.667138 34 6 0 0.919690 -3.990234 -0.743577 35 1 0 1.528584 -4.202303 -1.624878 36 1 0 1.385934 -4.351899 0.172615 37 1 0 -0.013628 -4.567647 -0.870349 38 6 0 -1.049855 -1.160549 0.755105 39 1 0 -1.101607 -0.795412 1.782253 40 1 0 -1.067880 -0.278133 0.112849 41 6 0 -2.306566 -1.997852 0.468163 42 1 0 -2.285715 -2.371785 -0.563111 43 1 0 -2.335630 -2.873922 1.126119 44 6 0 -3.533640 -1.133964 0.672555 45 6 0 -3.955116 -0.373908 -0.349979 46 1 0 -3.439409 -0.465261 -1.305286 47 6 0 -4.118928 -1.146333 2.053020 48 1 0 -4.491197 -2.146428 2.297519 49 1 0 -3.361849 -0.902099 2.804261 50 1 0 -4.942002 -0.444843 2.178815 51 6 0 -5.017520 0.663801 -0.327696 52 1 0 -5.675243 0.594247 -1.193549 53 1 0 -5.619606 0.655676 0.577681 54 17 0 -4.257510 2.309174 -0.426291 55 7 0 4.011359 5.156018 -0.398861 56 1 0 4.925907 5.258901 0.027136 57 1 0 4.064651 5.599773 -1.309351 58 1 0 3.367781 5.709400 0.157346 59 1 0 3.254631 2.659783 0.869489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2730830 0.1509112 0.1167111 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.9067962488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000160 0.000021 0.000027 Rot= 1.000000 -0.000000 -0.000013 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) = -1298.98416293 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16445712D+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 0.000161372 -0.000005997 0.000194791 2 6 -0.000031864 -0.000299858 0.000117584 3 6 -0.000012812 0.000165404 -0.000029036 4 6 -0.000031194 -0.000032079 0.000034511 5 6 0.000150029 0.000077208 -0.000217439 6 6 -0.000085033 -0.000583737 0.000165235 7 1 -0.000033578 0.000030456 0.000007566 8 1 -0.000043388 0.000049643 0.000040581 9 1 -0.000006377 0.000019570 -0.000047845 10 1 -0.000055175 0.000123503 0.000084799 11 1 0.000068795 -0.000025518 -0.000029573 12 1 -0.000280776 0.000153581 0.000006463 13 6 0.000323398 0.000168012 0.000102544 14 1 0.000098868 -0.000077061 -0.000058976 15 1 -0.000005042 -0.000061515 -0.000151676 16 1 -0.000270230 0.000173096 0.000068134 17 6 0.000025248 -0.000205096 0.000013129 18 1 -0.000038670 -0.000023693 -0.000084700 19 1 0.000067919 0.000284785 -0.000020845 20 1 0.000132619 -0.000129970 0.000102322 21 6 0.000084509 -0.000159119 0.000164952 22 1 0.000045719 0.000189498 -0.000055625 23 1 0.000019895 -0.000074461 0.000007731 24 1 -0.000236540 -0.000084508 -0.000149726 25 6 0.000149470 0.000039230 -0.000050978 26 1 -0.000017672 0.000008701 -0.000018203 27 1 -0.000047287 0.000018487 0.000016543 28 6 0.000025299 0.000152675 0.000060989 29 1 0.000005029 -0.000013771 -0.000021076 30 1 -0.000008526 -0.000043194 -0.000014333 31 6 0.000193017 -0.000137415 0.000030632 32 1 0.000027215 0.000017783 0.000009152 33 6 -0.000087801 -0.000077506 -0.000187260 34 6 -0.000233045 0.000283070 0.000129657 35 1 0.000176935 0.000061273 -0.000087294 36 1 0.000069669 -0.000059171 0.000150031 37 1 -0.000091240 -0.000080070 -0.000127709 38 6 -0.000019617 -0.000053066 -0.000086240 39 1 -0.000014115 0.000046152 0.000068033 40 1 -0.000057944 0.000134782 -0.000059398 41 6 -0.000128273 0.000234994 -0.000122847 42 1 -0.000007672 0.000062852 0.000077750 43 1 0.000021817 -0.000042180 0.000095107 44 6 0.000112827 0.000153312 -0.000163220 45 6 0.000070848 -0.000385074 0.000196442 46 1 0.000047597 -0.000007587 -0.000026791 47 6 -0.000287373 -0.000131398 -0.000580137 48 1 -0.000300859 -0.000342135 -0.000020381 49 1 0.000759142 0.000146929 0.000617194 50 1 -0.000119443 0.000260064 0.000028358 51 6 -0.000155719 -0.000108545 0.000148966 52 1 -0.000159704 -0.000002406 -0.000134996 53 1 -0.000054282 -0.000081603 0.000025523 54 17 -0.000602703 -0.000006038 -0.000101935 55 7 -0.000006114 0.000322226 0.000322981 56 1 0.000174359 -0.000089081 -0.000030010 57 1 0.000002938 0.000068477 -0.000024912 58 1 0.000149564 -0.000333370 -0.000392238 59 1 0.000365971 0.000310459 0.000007698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759142 RMS 0.000172438 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 = 0.16724 NET REACTION COORDINATE UP TO THIS POINT = 52.53862 # 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 2.642777 1.149206 -0.532657 2 6 0 1.611790 -0.034556 -0.552271 3 6 0 1.630570 -0.959268 0.686626 4 6 0 1.507252 -0.131176 1.974182 5 6 0 2.589558 0.953979 2.032222 6 6 0 2.500062 1.869276 0.821319 7 1 0 0.648683 0.490300 -0.511317 8 1 0 0.540667 0.378712 2.005194 9 1 0 1.561452 -0.788017 2.848439 10 1 0 2.438068 1.535299 2.948418 11 1 0 3.588146 0.513701 2.120240 12 1 0 1.527822 2.385393 0.840255 13 6 0 2.261466 2.157374 -1.629751 14 1 0 2.841699 3.074410 -1.486343 15 1 0 2.474788 1.782145 -2.636034 16 1 0 1.199379 2.426864 -1.579498 17 6 0 4.099298 0.732829 -0.776611 18 1 0 4.217264 0.192120 -1.720650 19 1 0 4.712840 1.635676 -0.846763 20 1 0 4.524255 0.117249 0.017970 21 6 0 2.845244 -1.889693 0.801479 22 1 0 2.649273 -2.684241 1.527737 23 1 0 3.136670 -2.361149 -0.140356 24 1 0 3.714745 -1.347388 1.166555 25 6 0 1.613728 -0.833492 -1.845022 26 1 0 1.510774 -0.190570 -2.720885 27 1 0 2.530482 -1.412738 -1.977819 28 6 0 0.368889 -1.805845 -1.891035 29 1 0 -0.523660 -1.176913 -1.898885 30 1 0 0.405262 -2.420824 -2.791875 31 6 0 0.273326 -1.933743 0.605083 32 1 0 0.381275 -2.646974 1.427844 33 6 0 0.474124 -2.594353 -0.667661 34 6 0 0.920128 -3.989604 -0.742553 35 1 0 1.527186 -4.200808 -1.625440 36 1 0 1.390227 -4.350515 0.172807 37 1 0 -0.011524 -4.568664 -0.866503 38 6 0 -1.049605 -1.160940 0.754242 39 1 0 -1.102653 -0.794465 1.781340 40 1 0 -1.069072 -0.278119 0.111330 41 6 0 -2.306381 -1.997405 0.468587 42 1 0 -2.286977 -2.371746 -0.561995 43 1 0 -2.335213 -2.872512 1.128476 44 6 0 -3.532153 -1.133034 0.673089 45 6 0 -3.954795 -0.374145 -0.349742 46 1 0 -3.437379 -0.464933 -1.304891 47 6 0 -4.119863 -1.147817 2.052902 48 1 0 -4.522005 -2.139783 2.282642 49 1 0 -3.353757 -0.930548 2.810395 50 1 0 -4.921455 -0.423995 2.187066 51 6 0 -5.018765 0.662748 -0.327320 52 1 0 -5.677683 0.592009 -1.192675 53 1 0 -5.620432 0.653693 0.578701 54 17 0 -4.259787 2.309526 -0.427002 55 7 0 4.012292 5.156531 -0.399691 56 1 0 4.927279 5.253688 0.027744 57 1 0 4.064231 5.618054 -1.301429 58 1 0 3.362933 5.690272 0.164115 59 1 0 3.260819 2.659270 0.868988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2730564 0.1508610 0.1166735 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.7038780978 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000055 0.000027 0.000097 Rot= 1.000000 -0.000023 -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) = -1298.98415311 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17604938D+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 -0.000198086 -0.000025632 -0.000223557 2 6 0.000019620 0.000640767 -0.000254308 3 6 0.000213947 -0.000398581 0.000282478 4 6 -0.000063386 0.000613906 -0.000355021 5 6 -0.000101432 -0.000149116 0.000927852 6 6 0.000854762 0.002539566 -0.000368843 7 1 0.000072343 -0.000048221 -0.000037493 8 1 0.000188257 -0.000223606 -0.000037649 9 1 -0.000033429 -0.000309041 0.000412760 10 1 0.000154633 -0.000609353 -0.000431216 11 1 -0.000214911 0.000174357 0.000053010 12 1 0.001322710 -0.000774594 -0.000010222 13 6 -0.000414391 0.000303611 -0.000227895 14 1 -0.000220725 -0.000275170 0.000075137 15 1 -0.000045104 0.000253175 0.000590239 16 1 0.000875911 -0.000390612 -0.000099601 17 6 0.000403891 -0.000043592 0.000054960 18 1 0.000108744 0.000084609 0.000196214 19 1 -0.000204636 -0.000387716 -0.000052239 20 1 -0.000284288 0.000298144 -0.000365563 21 6 -0.000272144 -0.000142112 -0.000277003 22 1 -0.000016185 0.000070979 0.000109405 23 1 -0.000121045 0.000160876 0.000250955 24 1 0.000225257 0.000127537 -0.000005879 25 6 -0.000187426 -0.000096048 0.000071526 26 1 0.000023506 -0.000022793 0.000073393 27 1 0.000166756 -0.000070311 -0.000040685 28 6 0.000140412 -0.000426491 -0.000338184 29 1 -0.000080095 0.000048907 0.000056217 30 1 -0.000016203 0.000279533 0.000167694 31 6 -0.000378059 0.000165493 -0.000200566 32 1 0.000047637 0.000052705 -0.000018308 33 6 -0.000034748 0.000601764 0.000523782 34 6 0.000604967 -0.000123603 0.000064406 35 1 0.000165136 -0.000079712 -0.000042532 36 1 -0.000202141 0.000196593 -0.000187035 37 1 -0.000540560 -0.000357925 -0.000181064 38 6 0.000032878 0.000640092 0.000061449 39 1 0.000152950 -0.000054207 -0.000162631 40 1 0.000154380 -0.000265832 0.000172735 41 6 -0.000014071 -0.000214464 0.000265371 42 1 0.000059381 -0.000168189 -0.000198733 43 1 -0.000038639 0.000052552 -0.000159177 44 6 -0.000428233 0.000097706 0.000080947 45 6 0.000181143 -0.000013269 -0.000110277 46 1 -0.000266928 0.000081372 0.000272326 47 6 0.002100935 0.000938877 0.001096403 48 1 0.000017557 -0.000344385 0.000270239 49 1 -0.001481924 -0.000941691 -0.001455100 50 1 -0.000475111 0.000385638 0.000009903 51 6 -0.000021768 -0.000173603 0.000082751 52 1 0.000070284 0.000053052 0.000038015 53 1 0.000091600 -0.000009242 -0.000133015 54 17 -0.000812062 -0.000341581 -0.000087793 55 7 0.001862075 -0.001070061 -0.001358390 56 1 -0.000564891 0.000129688 0.000129792 57 1 -0.000106060 -0.000038593 0.000042865 58 1 -0.000834237 0.000943884 0.001064083 59 1 -0.001638751 -0.001346036 -0.000076926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539566 RMS 0.000512847 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 = 0.18510 NET REACTION COORDINATE UP TO THIS POINT = 52.72372 # 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 2.644810 1.150157 -0.533035 2 6 0 1.612979 -0.032726 -0.552566 3 6 0 1.631050 -0.959315 0.686697 4 6 0 1.508009 -0.131607 1.974183 5 6 0 2.590426 0.953240 2.034006 6 6 0 2.502664 1.870170 0.821619 7 1 0 0.649941 0.493303 -0.511514 8 1 0 0.541547 0.376885 2.004683 9 1 0 1.561680 -0.789219 2.848789 10 1 0 2.437638 1.531760 2.950291 11 1 0 3.588803 0.514325 2.123868 12 1 0 1.531035 2.379124 0.839521 13 6 0 2.262886 2.157805 -1.628801 14 1 0 2.836293 3.076912 -1.481416 15 1 0 2.481721 1.785940 -2.633690 16 1 0 1.201774 2.418222 -1.582826 17 6 0 4.100801 0.732561 -0.777061 18 1 0 4.219261 0.188116 -1.718493 19 1 0 4.713434 1.634760 -0.851157 20 1 0 4.526093 0.120674 0.018835 21 6 0 2.845259 -1.889597 0.801342 22 1 0 2.649544 -2.684203 1.528350 23 1 0 3.136018 -2.360492 -0.140487 24 1 0 3.715560 -1.347544 1.166287 25 6 0 1.614047 -0.833253 -1.844451 26 1 0 1.511632 -0.190171 -2.720270 27 1 0 2.531433 -1.412537 -1.977384 28 6 0 0.369049 -1.805030 -1.890668 29 1 0 -0.523267 -1.175426 -1.897336 30 1 0 0.404406 -2.418037 -2.792056 31 6 0 0.272573 -1.932356 0.605112 32 1 0 0.380044 -2.645836 1.427726 33 6 0 0.473823 -2.593313 -0.667304 34 6 0 0.919123 -3.989991 -0.742946 35 1 0 1.526650 -4.201976 -1.624644 36 1 0 1.386160 -4.350172 0.172216 37 1 0 -0.012431 -4.568952 -0.867123 38 6 0 -1.049770 -1.159098 0.754592 39 1 0 -1.101697 -0.792172 1.781273 40 1 0 -1.068715 -0.277593 0.111024 41 6 0 -2.306274 -1.997583 0.468378 42 1 0 -2.285494 -2.372816 -0.562546 43 1 0 -2.336691 -2.872418 1.126499 44 6 0 -3.533665 -1.133289 0.672501 45 6 0 -3.956684 -0.374963 -0.350300 46 1 0 -3.441252 -0.465904 -1.305851 47 6 0 -4.117761 -1.146451 2.053640 48 1 0 -4.556956 -2.122680 2.270945 49 1 0 -3.347517 -0.978298 2.807504 50 1 0 -4.891168 -0.396391 2.202176 51 6 0 -5.020694 0.661010 -0.326761 52 1 0 -5.680164 0.591567 -1.190708 53 1 0 -5.621220 0.650831 0.579780 54 17 0 -4.263374 2.308092 -0.427646 55 7 0 4.015813 5.155767 -0.402299 56 1 0 4.928551 5.247623 0.028114 57 1 0 4.065322 5.629206 -1.298115 58 1 0 3.365440 5.685938 0.172050 59 1 0 3.255073 2.660175 0.870606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731363 0.1507393 0.1166202 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.6212500302 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000040 -0.000046 0.000119 Rot= 1.000000 -0.000031 0.000000 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) = -1298.98417346 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17197112D+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 0.000208212 -0.000557556 0.000348363 2 6 -0.000291543 -0.000007436 0.000274438 3 6 0.000151430 0.000244661 0.000028368 4 6 0.000330016 0.000054735 0.000000588 5 6 -0.000069788 0.000063419 -0.000372858 6 6 -0.000456214 -0.001729618 0.000137259 7 1 0.000300677 -0.000306930 -0.000011311 8 1 -0.000160705 0.000161944 0.000047737 9 1 -0.000038885 -0.000052326 0.000069209 10 1 -0.000012197 0.000083381 0.000065386 11 1 0.000091896 -0.000159193 -0.000025023 12 1 -0.000857799 0.000553216 0.000084006 13 6 0.000697870 -0.000390534 -0.000067574 14 1 0.000279804 0.000472358 0.000100361 15 1 0.000230501 -0.000064222 -0.000223854 16 1 -0.001176763 0.000351956 0.000034387 17 6 0.000055453 0.000063537 -0.000146713 18 1 -0.000002571 0.000028243 -0.000054455 19 1 0.000137558 0.000031324 -0.000065778 20 1 -0.000043475 -0.000053816 0.000181923 21 6 -0.000048278 -0.000212869 0.000142919 22 1 0.000015063 0.000256980 -0.000154092 23 1 -0.000015667 -0.000050010 0.000066898 24 1 -0.000051158 0.000047363 -0.000122330 25 6 0.000243987 0.000163145 -0.000141819 26 1 0.000011327 -0.000062246 -0.000019273 27 1 -0.000178229 0.000083539 0.000029609 28 6 -0.000030148 0.000169103 0.000030877 29 1 0.000008460 0.000017323 0.000010683 30 1 0.000040453 -0.000100799 -0.000092592 31 6 -0.000008133 -0.000099628 -0.000152603 32 1 0.000076677 0.000064431 0.000018087 33 6 0.000009544 -0.000127941 0.000131277 34 6 -0.000292397 0.000873464 -0.000176073 35 1 0.000375510 -0.000033824 -0.000300596 36 1 0.000458911 -0.000224248 0.000725802 37 1 -0.000648694 -0.000263239 -0.000259606 38 6 -0.000195252 -0.000219769 -0.000107201 39 1 -0.000027699 -0.000015020 -0.000004610 40 1 0.000004389 0.000097320 -0.000046781 41 6 -0.000447904 0.000732814 -0.000514646 42 1 0.000018691 0.000139523 0.000125253 43 1 0.000151188 -0.000476077 0.000480508 44 6 0.000586755 -0.000168026 0.000035592 45 6 0.000052196 -0.000109603 -0.000000066 46 1 -0.000008740 -0.000023698 0.000002110 47 6 -0.000721925 0.000508587 -0.002172742 48 1 -0.000817916 -0.002103080 0.000093332 49 1 0.002208200 0.000639552 0.001948247 50 1 -0.000678549 0.001008637 0.000066509 51 6 0.000028118 0.000079912 0.000466199 52 1 -0.000292797 -0.000177457 -0.000392077 53 1 -0.000009359 0.000040280 -0.000008650 54 17 -0.000681262 -0.000146455 -0.000025016 55 7 -0.002104353 0.000946809 0.000908375 56 1 0.000706788 0.000250843 0.000136372 57 1 0.000202356 -0.000055968 0.000215401 58 1 0.001522468 -0.001184305 -0.001365088 59 1 0.001163902 0.000947493 0.000017350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208200 RMS 0.000531245 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 = 0.17157 NET REACTION COORDINATE UP TO THIS POINT = 52.89529 # 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 2.643982 1.147631 -0.532741 2 6 0 1.613487 -0.033485 -0.551832 3 6 0 1.631558 -0.958847 0.687514 4 6 0 1.509018 -0.131026 1.974887 5 6 0 2.590686 0.953539 2.032833 6 6 0 2.502336 1.868984 0.821207 7 1 0 0.650812 0.488895 -0.510457 8 1 0 0.542430 0.378535 2.005916 9 1 0 1.562338 -0.788287 2.850071 10 1 0 2.438837 1.533103 2.949250 11 1 0 3.589352 0.513759 2.122209 12 1 0 1.530261 2.384800 0.840145 13 6 0 2.262495 2.157937 -1.627776 14 1 0 2.837591 3.077521 -1.476976 15 1 0 2.481682 1.788206 -2.633929 16 1 0 1.198910 2.422403 -1.582307 17 6 0 4.100115 0.732207 -0.777790 18 1 0 4.220079 0.188717 -1.719622 19 1 0 4.712668 1.634213 -0.851987 20 1 0 4.524390 0.120844 0.019015 21 6 0 2.846235 -1.888290 0.801943 22 1 0 2.650128 -2.683539 1.527513 23 1 0 3.136730 -2.358186 -0.140524 24 1 0 3.716610 -1.345687 1.167117 25 6 0 1.614650 -0.833075 -1.844677 26 1 0 1.512054 -0.190397 -2.720638 27 1 0 2.531083 -1.412958 -1.977788 28 6 0 0.369151 -1.805024 -1.890969 29 1 0 -0.523179 -1.175520 -1.897913 30 1 0 0.405371 -2.419344 -2.792065 31 6 0 0.273001 -1.932285 0.604322 32 1 0 0.380650 -2.645363 1.427535 33 6 0 0.474453 -2.593176 -0.666936 34 6 0 0.920671 -3.988729 -0.742715 35 1 0 1.527043 -4.201428 -1.626896 36 1 0 1.392782 -4.348881 0.173079 37 1 0 -0.014485 -4.567848 -0.864634 38 6 0 -1.050244 -1.159789 0.753182 39 1 0 -1.102193 -0.793329 1.780027 40 1 0 -1.068981 -0.278010 0.110197 41 6 0 -2.307075 -1.997167 0.468105 42 1 0 -2.287445 -2.372448 -0.562464 43 1 0 -2.334634 -2.872961 1.129261 44 6 0 -3.531055 -1.131983 0.673385 45 6 0 -3.956090 -0.374394 -0.349361 46 1 0 -3.443164 -0.465455 -1.306054 47 6 0 -4.119911 -1.146968 2.052863 48 1 0 -4.600782 -2.114919 2.245803 49 1 0 -3.340436 -1.022722 2.816429 50 1 0 -4.861934 -0.364983 2.215501 51 6 0 -5.021596 0.660803 -0.325203 52 1 0 -5.683371 0.586874 -1.189669 53 1 0 -5.620679 0.651520 0.581885 54 17 0 -4.265769 2.307933 -0.428319 55 7 0 4.018309 5.155395 -0.401742 56 1 0 4.931150 5.257451 0.028254 57 1 0 4.070435 5.622429 -1.298924 58 1 0 3.364137 5.681605 0.160879 59 1 0 3.262343 2.658753 0.868716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731996 0.1506854 0.1165933 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.5979527376 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000065 0.000028 -0.000040 Rot= 1.000000 0.000008 -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) = -1298.98417282 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17506287D+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 -0.000084541 0.001063097 -0.000192481 2 6 0.000208548 -0.000813344 -0.000224739 3 6 0.000216040 -0.000091762 -0.000080182 4 6 -0.000529094 0.000031677 0.000050084 5 6 0.000340040 -0.000039576 0.000628625 6 6 0.000555391 0.001801361 -0.000027100 7 1 -0.000682549 0.000616488 -0.000042155 8 1 0.000074506 -0.000110438 -0.000011257 9 1 0.000021625 0.000025243 -0.000087555 10 1 0.000077516 -0.000159003 -0.000167347 11 1 -0.000188742 0.000101391 -0.000040557 12 1 0.001147726 -0.000685195 -0.000052594 13 6 -0.000533755 0.000756328 0.000071081 14 1 -0.000250749 -0.000504187 -0.000164652 15 1 0.000141857 0.000062088 0.000091092 16 1 0.000853320 -0.000405509 0.000030672 17 6 0.000127061 -0.000189422 -0.000012367 18 1 -0.000128401 -0.000114346 0.000041196 19 1 0.000085790 0.000213843 0.000059493 20 1 0.000165007 -0.000123096 0.000035140 21 6 0.000037985 -0.000126153 -0.000035677 22 1 0.000091243 0.000087662 0.000088588 23 1 0.000040892 -0.000038221 0.000109452 24 1 -0.000301997 -0.000165652 -0.000165882 25 6 -0.000178816 -0.000216737 0.000137029 26 1 0.000021358 0.000079336 0.000023019 27 1 0.000116035 -0.000019462 -0.000009368 28 6 0.000163932 -0.000142863 0.000015392 29 1 -0.000004390 -0.000011282 -0.000034609 30 1 -0.000040078 0.000180863 0.000147963 31 6 -0.000177406 -0.000033565 0.000688766 32 1 0.000023353 0.000103040 -0.000076310 33 6 0.000191374 0.000245315 -0.000623051 34 6 -0.000189105 -0.000956543 0.000211685 35 1 -0.000291940 0.000123193 0.000452726 36 1 -0.000567783 0.000272772 -0.000734037 37 1 0.000955075 0.000425218 0.000027286 38 6 0.000280803 0.000086498 0.000115116 39 1 -0.000006534 0.000085460 0.000024432 40 1 -0.000008863 0.000169076 -0.000108922 41 6 0.000450658 -0.000984776 0.000515109 42 1 0.000010319 -0.000059378 -0.000002715 43 1 -0.000120768 0.000684033 -0.000609053 44 6 -0.000724317 0.000551586 0.000016271 45 6 -0.000069828 0.000066674 0.000140332 46 1 0.000134642 -0.000046753 -0.000056674 47 6 0.000660820 -0.000532210 0.001398721 48 1 0.000654184 0.001350879 0.000162962 49 1 -0.001321832 -0.000491461 -0.001312137 50 1 0.000229288 -0.000571415 -0.000267112 51 6 -0.000349772 -0.000371990 -0.000645687 52 1 0.000527731 0.000154108 0.000694834 53 1 -0.000168577 -0.000062737 0.000157434 54 17 -0.000746227 -0.000072213 -0.000176676 55 7 0.002401203 -0.002037017 -0.001235902 56 1 -0.000322969 0.000043721 0.000453505 57 1 -0.000084843 0.000394338 -0.001337832 58 1 -0.001672225 0.001555761 0.002011508 59 1 -0.001259225 -0.001154743 -0.000064886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401203 RMS 0.000565699 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 = 0.17266 NET REACTION COORDINATE UP TO THIS POINT = 53.06795 # 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 2.646166 1.151249 -0.531676 2 6 0 1.613451 -0.033278 -0.551717 3 6 0 1.631392 -0.958577 0.686958 4 6 0 1.508829 -0.130554 1.974836 5 6 0 2.593220 0.952750 2.034417 6 6 0 2.505312 1.870319 0.823254 7 1 0 0.650421 0.494105 -0.510988 8 1 0 0.542631 0.379189 2.005936 9 1 0 1.562273 -0.788604 2.849127 10 1 0 2.443811 1.532475 2.950799 11 1 0 3.591093 0.511485 2.121481 12 1 0 1.534301 2.382007 0.842465 13 6 0 2.265074 2.160094 -1.627589 14 1 0 2.833743 3.082133 -1.473500 15 1 0 2.495515 1.792257 -2.632102 16 1 0 1.200968 2.415613 -1.588793 17 6 0 4.102099 0.732161 -0.776719 18 1 0 4.216756 0.189290 -1.719948 19 1 0 4.716865 1.634270 -0.848539 20 1 0 4.526931 0.116500 0.017979 21 6 0 2.844921 -1.889958 0.802037 22 1 0 2.648812 -2.684325 1.528815 23 1 0 3.136322 -2.361253 -0.139678 24 1 0 3.714907 -1.348251 1.167180 25 6 0 1.615196 -0.832603 -1.844028 26 1 0 1.513473 -0.189006 -2.719533 27 1 0 2.532196 -1.412068 -1.976655 28 6 0 0.370203 -1.804270 -1.891047 29 1 0 -0.522073 -1.174679 -1.899032 30 1 0 0.406546 -2.417975 -2.791974 31 6 0 0.273150 -1.932245 0.605364 32 1 0 0.381314 -2.645416 1.428084 33 6 0 0.474273 -2.592409 -0.667407 34 6 0 0.918706 -3.989232 -0.743069 35 1 0 1.528091 -4.200603 -1.622908 36 1 0 1.384315 -4.350184 0.172951 37 1 0 -0.011064 -4.567434 -0.870187 38 6 0 -1.050214 -1.159395 0.753598 39 1 0 -1.103872 -0.791373 1.780150 40 1 0 -1.069792 -0.277669 0.109332 41 6 0 -2.306674 -1.997659 0.467462 42 1 0 -2.286790 -2.371819 -0.563312 43 1 0 -2.337171 -2.872041 1.126014 44 6 0 -3.532552 -1.132421 0.672799 45 6 0 -3.956797 -0.374837 -0.349653 46 1 0 -3.440666 -0.464975 -1.305558 47 6 0 -4.119510 -1.147864 2.052946 48 1 0 -4.631130 -2.100262 2.236722 49 1 0 -3.335879 -1.061082 2.813998 50 1 0 -4.836845 -0.344092 2.224656 51 6 0 -5.023488 0.658457 -0.324509 52 1 0 -5.684234 0.586913 -1.186786 53 1 0 -5.622769 0.647457 0.583098 54 17 0 -4.270321 2.307484 -0.428433 55 7 0 4.022572 5.154113 -0.405800 56 1 0 4.936811 5.267515 0.016960 57 1 0 4.059743 5.616296 -1.310075 58 1 0 3.369110 5.682893 0.167342 59 1 0 3.260589 2.659370 0.871139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731919 0.1505397 0.1165084 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.1943279699 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000110 0.000003 -0.000056 Rot= 1.000000 0.000005 -0.000008 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) = -1298.98419179 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17225209D+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 0.000004823 -0.000922932 0.000137676 2 6 -0.000188882 0.001282562 0.000019326 3 6 0.000080228 -0.000051302 0.000394821 4 6 0.000294382 0.000111854 -0.000003023 5 6 -0.000043063 0.000009012 -0.000200700 6 6 -0.000217877 -0.000833897 -0.000129137 7 1 0.000613548 -0.000550369 -0.000017797 8 1 0.000021876 0.000023616 -0.000010897 9 1 -0.000066428 -0.000035355 0.000075145 10 1 -0.000058548 -0.000215575 0.000028406 11 1 -0.000068722 -0.000035016 0.000059585 12 1 -0.000461282 0.000295336 0.000054818 13 6 0.000536867 -0.000100062 -0.000094830 14 1 -0.000025714 -0.000026751 0.000045784 15 1 -0.000135774 0.000036198 0.000125303 16 1 -0.000217846 0.000053899 -0.000018233 17 6 0.000210001 0.000093592 0.000096394 18 1 0.000240684 0.000205831 0.000173922 19 1 -0.000226238 -0.000523528 -0.000118770 20 1 -0.000320807 0.000376344 -0.000349133 21 6 -0.000065046 -0.000170312 -0.000113310 22 1 -0.000045543 0.000163864 -0.000043939 23 1 -0.000108899 0.000048750 0.000172729 24 1 0.000171112 0.000119940 -0.000041052 25 6 0.000126965 0.000181620 -0.000098509 26 1 0.000007980 -0.000014596 -0.000020736 27 1 -0.000022080 0.000005360 0.000003221 28 6 -0.000009735 0.000080182 0.000066867 29 1 -0.000009207 0.000010425 0.000046005 30 1 0.000014859 -0.000057162 -0.000091611 31 6 -0.000324539 0.000261777 -0.000303710 32 1 -0.000018367 0.000032804 -0.000008402 33 6 -0.000047315 -0.000199380 0.000212214 34 6 0.000498445 0.001187350 0.000375075 35 1 0.000616532 -0.000091422 -0.000655530 36 1 0.000315923 -0.000147289 0.000528105 37 1 -0.001458725 -0.000745609 -0.000320007 38 6 -0.000090636 0.000208403 -0.000021890 39 1 0.000098240 -0.000063797 -0.000134443 40 1 0.000122504 -0.000232874 0.000163757 41 6 -0.000336303 0.000718779 -0.000311269 42 1 0.000060295 -0.000075300 -0.000124231 43 1 0.000116727 -0.000610352 0.000436304 44 6 0.000495846 -0.000302116 0.000161480 45 6 0.000168894 0.000129040 -0.000403128 46 1 -0.000310495 0.000091577 0.000293241 47 6 -0.000494921 0.000302626 0.000340495 48 1 0.000321501 0.000464200 -0.000017683 49 1 -0.000464523 0.000117791 -0.000259380 50 1 0.000613664 -0.000825433 0.000012809 51 6 0.000297146 0.000206838 0.000631277 52 1 -0.000472633 -0.000227675 -0.000612142 53 1 0.000102551 -0.000019445 -0.000090991 54 17 -0.000723344 -0.000154370 -0.000015366 55 7 -0.001942407 0.001814278 0.000122761 56 1 0.000612842 0.000049082 -0.000010930 57 1 -0.000027787 -0.000580124 0.001663686 58 1 0.001662554 -0.001308429 -0.001881692 59 1 0.000576697 0.000437541 0.000081265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942407 RMS 0.000461090 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 = 0.16457 NET REACTION COORDINATE UP TO THIS POINT = 53.23252 # 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 2.646828 1.148319 -0.530839 2 6 0 1.615246 -0.030396 -0.551096 3 6 0 1.631296 -0.958527 0.688028 4 6 0 1.508730 -0.131609 1.975603 5 6 0 2.592670 0.951179 2.034609 6 6 0 2.505696 1.868964 0.823846 7 1 0 0.652925 0.492473 -0.509405 8 1 0 0.542809 0.379113 2.005948 9 1 0 1.560713 -0.789772 2.850037 10 1 0 2.443864 1.528416 2.952525 11 1 0 3.590314 0.508359 2.122161 12 1 0 1.534892 2.385321 0.843595 13 6 0 2.268298 2.158397 -1.627735 14 1 0 2.823397 3.087199 -1.461620 15 1 0 2.517791 1.797723 -2.630139 16 1 0 1.199796 2.399889 -1.604284 17 6 0 4.102502 0.731674 -0.774438 18 1 0 4.220781 0.182828 -1.713134 19 1 0 4.715235 1.632652 -0.852978 20 1 0 4.527728 0.124540 0.024686 21 6 0 2.844017 -1.890886 0.802435 22 1 0 2.646831 -2.684247 1.529967 23 1 0 3.132982 -2.363262 -0.139281 24 1 0 3.715705 -1.349677 1.165489 25 6 0 1.616241 -0.830078 -1.843906 26 1 0 1.514731 -0.185665 -2.718932 27 1 0 2.533001 -1.409734 -1.977018 28 6 0 0.370798 -1.801835 -1.891142 29 1 0 -0.521307 -1.171812 -1.898412 30 1 0 0.407248 -2.414964 -2.792763 31 6 0 0.272151 -1.931213 0.603562 32 1 0 0.378825 -2.644915 1.426084 33 6 0 0.474444 -2.591132 -0.667750 34 6 0 0.919218 -3.986964 -0.744478 35 1 0 1.529311 -4.198075 -1.626738 36 1 0 1.384748 -4.350343 0.172391 37 1 0 -0.018122 -4.563164 -0.873393 38 6 0 -1.050225 -1.158289 0.752099 39 1 0 -1.102254 -0.790313 1.778401 40 1 0 -1.068633 -0.277641 0.107690 41 6 0 -2.306636 -1.997253 0.466831 42 1 0 -2.286658 -2.372157 -0.564192 43 1 0 -2.332922 -2.873677 1.126881 44 6 0 -3.531795 -1.132958 0.673332 45 6 0 -3.957723 -0.375559 -0.348913 46 1 0 -3.445462 -0.466244 -1.305843 47 6 0 -4.116762 -1.146104 2.054612 48 1 0 -4.644493 -2.086169 2.237207 49 1 0 -3.331490 -1.076669 2.812603 50 1 0 -4.815478 -0.331874 2.233885 51 6 0 -5.025802 0.656467 -0.323289 52 1 0 -5.689089 0.579006 -1.186263 53 1 0 -5.624260 0.643880 0.584646 54 17 0 -4.275553 2.306344 -0.429119 55 7 0 4.027185 5.154850 -0.406359 56 1 0 4.947094 5.283903 0.004687 57 1 0 4.060367 5.587949 -1.321145 58 1 0 3.379292 5.696466 0.148663 59 1 0 3.265875 2.657195 0.873332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2733212 0.1504154 0.1164650 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.3145234450 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000238 0.000010 -0.000145 Rot= 1.000000 0.000052 -0.000019 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) = -1298.98417178 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16882653D+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 0.000200561 0.001408314 0.000089169 2 6 0.000052613 -0.001983266 0.000246183 3 6 0.000262913 0.000020171 -0.000454651 4 6 -0.000296578 0.000117979 0.000023055 5 6 0.000358020 -0.000303638 0.000251699 6 6 0.000452955 0.001036435 0.000188720 7 1 -0.000707770 0.000615271 -0.000019940 8 1 0.000066823 -0.000057972 0.000035076 9 1 0.000006471 0.000034950 0.000027082 10 1 -0.000048465 0.000072112 -0.000050853 11 1 -0.000251829 0.000178894 -0.000070290 12 1 0.000643589 -0.000414430 -0.000092168 13 6 0.000118517 0.000184174 0.000051858 14 1 -0.000128485 -0.000427416 -0.000042666 15 1 -0.000146669 -0.000029113 0.000000168 16 1 0.000203360 0.000088775 0.000093919 17 6 0.000072824 -0.000429487 0.000003696 18 1 0.000018459 -0.000093196 -0.000100843 19 1 0.000205955 0.000480578 -0.000059224 20 1 0.000165656 -0.000280572 0.000257253 21 6 -0.000016586 0.000020020 -0.000026465 22 1 0.000086455 0.000138818 0.000001246 23 1 -0.000024933 -0.000006543 0.000089603 24 1 -0.000079423 -0.000050996 -0.000082100 25 6 -0.000071181 0.000047857 -0.000017473 26 1 -0.000018486 -0.000055173 -0.000025201 27 1 0.000004257 0.000009965 0.000010402 28 6 0.000170174 0.000170271 -0.000065380 29 1 0.000020386 -0.000085732 -0.000008356 30 1 -0.000031451 0.000051183 0.000044000 31 6 -0.000042144 0.000150689 0.000689574 32 1 0.000060131 0.000056311 0.000052050 33 6 0.000216675 0.000279890 -0.000675452 34 6 -0.001035854 -0.001021439 -0.000402535 35 1 -0.000359729 0.000057466 0.000591905 36 1 -0.000272543 0.000080260 -0.000348320 37 1 0.001541481 0.000661648 0.000069484 38 6 -0.000083249 -0.000121426 -0.000069539 39 1 -0.000067078 0.000045558 0.000028962 40 1 -0.000091513 0.000236035 -0.000101235 41 6 0.000266475 -0.000715128 0.000277185 42 1 0.000019591 0.000065318 0.000153874 43 1 -0.000143313 0.000620918 -0.000466797 44 6 -0.000074387 -0.000003440 0.000040392 45 6 -0.000094644 -0.000001688 0.000171379 46 1 0.000145129 -0.000016557 -0.000131781 47 6 0.000911973 0.000691886 -0.000674830 48 1 -0.000547621 -0.001448037 0.000012711 49 1 0.000679065 0.000115945 0.000667701 50 1 -0.000893263 0.000828569 0.000028298 51 6 -0.000587210 -0.000338774 -0.000502792 52 1 0.000537965 0.000261985 0.000625713 53 1 0.000043780 0.000109599 0.000042374 54 17 -0.000891093 -0.000276606 -0.000114690 55 7 0.003877221 -0.001947166 -0.000379883 56 1 -0.001394876 -0.000372306 -0.000171149 57 1 -0.000211604 0.000600013 -0.001402758 58 1 -0.001976553 0.001707951 0.001830817 59 1 -0.000820945 -0.000765709 -0.000138176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877221 RMS 0.000596357 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 = 0.16985 NET REACTION COORDINATE UP TO THIS POINT = 53.40237 # 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 2.648110 1.150846 -0.528851 2 6 0 1.615093 -0.033489 -0.549579 3 6 0 1.632652 -0.958612 0.687945 4 6 0 1.509372 -0.131808 1.976399 5 6 0 2.593036 0.950564 2.036678 6 6 0 2.506393 1.869531 0.826051 7 1 0 0.652504 0.493852 -0.508159 8 1 0 0.543192 0.377854 2.006894 9 1 0 1.561599 -0.789659 2.850929 10 1 0 2.443122 1.528038 2.954095 11 1 0 3.589991 0.509328 2.123874 12 1 0 1.535893 2.381680 0.845121 13 6 0 2.267799 2.158270 -1.625277 14 1 0 2.823018 3.086534 -1.459952 15 1 0 2.514363 1.796522 -2.628129 16 1 0 1.199847 2.400998 -1.599260 17 6 0 4.104365 0.731614 -0.770803 18 1 0 4.226040 0.175564 -1.704756 19 1 0 4.718071 1.632069 -0.855806 20 1 0 4.527004 0.130380 0.034215 21 6 0 2.846197 -1.888663 0.801871 22 1 0 2.650510 -2.682148 1.529732 23 1 0 3.133891 -2.361111 -0.140125 24 1 0 3.718555 -1.347063 1.163955 25 6 0 1.616527 -0.829378 -1.844052 26 1 0 1.515407 -0.183982 -2.718202 27 1 0 2.533376 -1.408912 -1.977845 28 6 0 0.371438 -1.800653 -1.892569 29 1 0 -0.520687 -1.170950 -1.899641 30 1 0 0.408025 -2.413237 -2.794346 31 6 0 0.272976 -1.930473 0.604057 32 1 0 0.380659 -2.643869 1.426628 33 6 0 0.474557 -2.590242 -0.669263 34 6 0 0.918065 -3.987106 -0.747084 35 1 0 1.533910 -4.196356 -1.623630 36 1 0 1.377177 -4.353320 0.170833 37 1 0 -0.012106 -4.562866 -0.885008 38 6 0 -1.050492 -1.158276 0.751883 39 1 0 -1.103783 -0.790168 1.778249 40 1 0 -1.069629 -0.276813 0.107879 41 6 0 -2.306327 -1.997192 0.465638 42 1 0 -2.286415 -2.370519 -0.565558 43 1 0 -2.335557 -2.872459 1.123894 44 6 0 -3.530102 -1.131889 0.673105 45 6 0 -3.959346 -0.375800 -0.349237 46 1 0 -3.449516 -0.466386 -1.307690 47 6 0 -4.116723 -1.145185 2.054041 48 1 0 -4.659127 -2.084112 2.224678 49 1 0 -3.331552 -1.092839 2.816798 50 1 0 -4.806686 -0.320869 2.238486 51 6 0 -5.028880 0.654668 -0.320946 52 1 0 -5.693767 0.579024 -1.180524 53 1 0 -5.623260 0.642734 0.589427 54 17 0 -4.281048 2.305363 -0.429510 55 7 0 4.035198 5.152560 -0.411319 56 1 0 4.956390 5.294310 -0.011794 57 1 0 4.052660 5.567007 -1.339089 58 1 0 3.394564 5.712505 0.144008 59 1 0 3.262032 2.657698 0.874813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734048 0.1502410 0.1163840 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2127.0265245807 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000098 0.000068 -0.000100 Rot= 1.000000 0.000036 -0.000016 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) = -1298.98418385 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16942161D+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 -0.000116002 -0.001222211 -0.000032697 2 6 0.000055461 0.001795759 -0.000323046 3 6 -0.000210073 0.000022062 0.000316948 4 6 -0.000133105 -0.000079322 -0.000170574 5 6 -0.000152162 0.000496252 -0.000247491 6 6 -0.000208668 -0.001045389 0.000081684 7 1 0.000441830 -0.000352679 -0.000023072 8 1 -0.000039451 0.000075827 -0.000005272 9 1 -0.000009858 -0.000131303 -0.000016575 10 1 -0.000014357 0.000074820 0.000065005 11 1 0.000432545 -0.000232805 0.000118608 12 1 -0.000595313 0.000363134 0.000002730 13 6 0.000064444 0.000321406 -0.000224516 14 1 0.000089104 -0.000154135 -0.000180296 15 1 -0.000074497 0.000087975 0.000094491 16 1 0.000043811 0.000050742 0.000066021 17 6 -0.000001763 0.000200547 0.000176490 18 1 -0.000327374 -0.000108022 -0.000164900 19 1 -0.000002474 0.000216199 0.000141948 20 1 0.000333749 -0.000140497 0.000123874 21 6 0.000191988 -0.000451815 0.000110960 22 1 0.000096404 0.000120948 -0.000023199 23 1 0.000065428 -0.000063329 0.000077505 24 1 -0.000395521 -0.000137102 -0.000198141 25 6 0.000176598 -0.000132377 0.000202035 26 1 -0.000039723 0.000069432 -0.000000210 27 1 -0.000043358 -0.000003133 -0.000007980 28 6 0.000036781 -0.000039270 0.000216856 29 1 -0.000051271 0.000033015 -0.000018088 30 1 -0.000026168 -0.000064766 -0.000024031 31 6 0.000019294 -0.000326379 -0.000377083 32 1 -0.000060098 -0.000083602 -0.000049224 33 6 0.000051508 0.000041251 0.000152048 34 6 0.000700750 0.000798282 0.000523115 35 1 0.000400027 0.000066104 -0.000449024 36 1 0.000059506 0.000023397 0.000205817 37 1 -0.001242100 -0.000709427 -0.000240280 38 6 0.000282602 0.000140751 0.000067530 39 1 -0.000015264 -0.000024270 -0.000017376 40 1 0.000008021 -0.000038706 0.000007602 41 6 0.000113819 0.000325207 -0.000182699 42 1 0.000002521 -0.000031104 -0.000053150 43 1 0.000070111 -0.000366888 0.000250859 44 6 -0.000619690 0.000611173 -0.000263715 45 6 0.000070762 -0.000216314 0.000259631 46 1 0.000095201 -0.000036517 0.000001163 47 6 -0.000299852 -0.000451748 0.000613789 48 1 0.000653644 0.001041930 0.000098532 49 1 -0.000419214 -0.000059810 -0.000478486 50 1 0.000274723 -0.000749985 -0.000281820 51 6 0.000285812 0.000010467 0.000371698 52 1 -0.000207039 -0.000122302 -0.000261320 53 1 -0.000123704 -0.000016457 0.000062086 54 17 -0.000708496 -0.000039546 -0.000099753 55 7 -0.000972392 0.001783608 -0.000252478 56 1 0.000586581 -0.000324875 -0.000413623 57 1 0.000273326 -0.000490745 0.001596828 58 1 0.000404563 -0.000977691 -0.001063331 59 1 0.000728077 0.000654233 0.000137598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795759 RMS 0.000409551 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 = 0.16194 NET REACTION COORDINATE UP TO THIS POINT = 53.56431 # 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 2.649718 1.149629 -0.527389 2 6 0 1.616630 -0.029678 -0.549823 3 6 0 1.631866 -0.958284 0.688113 4 6 0 1.508963 -0.131865 1.976411 5 6 0 2.593946 0.950585 2.037769 6 6 0 2.508251 1.869510 0.827512 7 1 0 0.654533 0.495361 -0.508243 8 1 0 0.543267 0.379073 2.006718 9 1 0 1.559997 -0.791264 2.850345 10 1 0 2.443983 1.527829 2.955475 11 1 0 3.591337 0.507637 2.126300 12 1 0 1.537727 2.384229 0.846728 13 6 0 2.271283 2.159390 -1.623737 14 1 0 2.844554 3.079277 -1.471848 15 1 0 2.496004 1.788756 -2.628217 16 1 0 1.208284 2.420316 -1.582224 17 6 0 4.105980 0.730557 -0.768282 18 1 0 4.225537 0.178556 -1.705133 19 1 0 4.720443 1.631137 -0.846998 20 1 0 4.528515 0.123733 0.033107 21 6 0 2.844458 -1.890884 0.802566 22 1 0 2.648407 -2.684162 1.530390 23 1 0 3.133938 -2.363349 -0.138907 24 1 0 3.715829 -1.349374 1.165758 25 6 0 1.617925 -0.828147 -1.843210 26 1 0 1.517003 -0.183385 -2.717850 27 1 0 2.534532 -1.408165 -1.976384 28 6 0 0.372360 -1.798836 -1.892365 29 1 0 -0.519668 -1.168712 -1.899630 30 1 0 0.408950 -2.410966 -2.794474 31 6 0 0.272457 -1.931168 0.602460 32 1 0 0.379107 -2.645729 1.424204 33 6 0 0.475288 -2.589265 -0.669803 34 6 0 0.919889 -3.985457 -0.748830 35 1 0 1.536150 -4.192980 -1.626486 36 1 0 1.378056 -4.352420 0.169425 37 1 0 -0.013966 -4.561644 -0.887900 38 6 0 -1.050253 -1.157863 0.751250 39 1 0 -1.103716 -0.791084 1.777988 40 1 0 -1.069113 -0.276092 0.107920 41 6 0 -2.306683 -1.996225 0.464650 42 1 0 -2.286721 -2.368868 -0.566895 43 1 0 -2.334019 -2.873182 1.122514 44 6 0 -3.532664 -1.132399 0.672979 45 6 0 -3.961613 -0.376682 -0.348481 46 1 0 -3.451294 -0.466681 -1.307077 47 6 0 -4.115782 -1.145456 2.055050 48 1 0 -4.640795 -2.089049 2.236422 49 1 0 -3.331175 -1.074348 2.813547 50 1 0 -4.819189 -0.333484 2.233383 51 6 0 -5.032108 0.652544 -0.318724 52 1 0 -5.699674 0.574739 -1.176947 53 1 0 -5.625258 0.639716 0.592745 54 17 0 -4.287144 2.304257 -0.430339 55 7 0 4.042221 5.153158 -0.417051 56 1 0 4.970564 5.284102 -0.026815 57 1 0 4.054982 5.574819 -1.339089 58 1 0 3.408132 5.707643 0.147292 59 1 0 3.266515 2.657468 0.877717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734801 0.1500410 0.1162764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.7559461469 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000301 -0.000033 0.000071 Rot= 1.000000 0.000002 -0.000017 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) = -1298.98424952 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17142634D+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 0.000331730 0.000637412 0.000079396 2 6 -0.000038352 -0.001100861 0.000279096 3 6 0.000251160 0.000008023 -0.000155587 4 6 -0.000047992 -0.000054401 0.000177042 5 6 0.000134705 -0.000301686 0.000073944 6 6 0.000109642 0.000005052 0.000089111 7 1 -0.000326016 0.000261853 -0.000050869 8 1 0.000027376 -0.000011751 0.000008818 9 1 0.000001021 0.000173954 -0.000102370 10 1 -0.000056436 -0.000002842 -0.000003440 11 1 -0.000236458 0.000121033 -0.000051813 12 1 0.000095204 -0.000068387 -0.000023416 13 6 0.000371534 0.000217781 0.000117643 14 1 -0.000137992 -0.000312680 0.000003275 15 1 0.000056503 0.000085473 -0.000023770 16 1 -0.000053867 -0.000008568 -0.000019082 17 6 0.000011938 -0.000227721 0.000002107 18 1 -0.000005634 0.000091122 -0.000109343 19 1 -0.000024729 0.000070769 -0.000058808 20 1 0.000054817 -0.000009158 0.000044591 21 6 0.000056562 0.000060964 0.000033897 22 1 -0.000054038 0.000108932 -0.000001155 23 1 -0.000052281 0.000001006 0.000054708 24 1 -0.000042976 -0.000040957 -0.000097450 25 6 0.000058732 0.000097392 -0.000081862 26 1 0.000009411 -0.000025146 -0.000066363 27 1 -0.000025123 0.000032664 0.000026761 28 6 0.000035619 0.000167215 0.000046940 29 1 0.000028901 -0.000055163 0.000017738 30 1 -0.000002623 -0.000022723 -0.000034798 31 6 -0.000186477 0.000374647 0.000550641 32 1 0.000020776 0.000066715 0.000039060 33 6 0.000070836 -0.000064999 -0.000565191 34 6 -0.000773664 -0.000252829 -0.000033162 35 1 0.000059175 0.000012519 0.000047669 36 1 0.000035946 -0.000031765 0.000038340 37 1 0.000599097 0.000288768 -0.000029195 38 6 -0.000117692 -0.000057330 -0.000026909 39 1 0.000092148 0.000025661 0.000004518 40 1 0.000030869 0.000070433 -0.000030614 41 6 -0.000064381 -0.000128161 0.000165892 42 1 -0.000027289 -0.000001680 -0.000001646 43 1 -0.000038987 0.000176998 -0.000132825 44 6 0.000596957 -0.000374269 0.000402963 45 6 -0.000225009 0.000285185 -0.000491159 46 1 -0.000076738 0.000033693 0.000159359 47 6 -0.000149722 0.000050234 -0.000625823 48 1 -0.000160264 -0.000569982 0.000050704 49 1 0.000669656 0.000225013 0.000589879 50 1 -0.000255826 0.000204762 0.000040385 51 6 -0.000277561 0.000003562 -0.000052615 52 1 0.000126896 -0.000021919 0.000039314 53 1 0.000042773 0.000074456 -0.000045398 54 17 -0.000753087 -0.000142528 -0.000066136 55 7 0.001551101 -0.000036494 0.000390275 56 1 -0.000999483 -0.000293820 -0.000359615 57 1 0.000012796 0.000242958 -0.000300356 58 1 -0.000240743 0.000074195 0.000135795 59 1 -0.000092442 -0.000132621 -0.000069093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551101 RMS 0.000265687 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 = 0.17203 NET REACTION COORDINATE UP TO THIS POINT = 53.73634 # 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 2.650703 1.150547 -0.527237 2 6 0 1.616719 -0.033060 -0.548805 3 6 0 1.632689 -0.958451 0.688338 4 6 0 1.509598 -0.131927 1.976896 5 6 0 2.593475 0.949919 2.037901 6 6 0 2.508760 1.869081 0.827485 7 1 0 0.654354 0.495582 -0.508712 8 1 0 0.543703 0.378597 2.006675 9 1 0 1.561053 -0.788715 2.851585 10 1 0 2.442279 1.528342 2.954676 11 1 0 3.590307 0.509075 2.126311 12 1 0 1.538484 2.383573 0.845897 13 6 0 2.272420 2.159648 -1.623059 14 1 0 2.852075 3.076038 -1.476096 15 1 0 2.488487 1.787570 -2.629169 16 1 0 1.211011 2.428242 -1.575951 17 6 0 4.105654 0.731128 -0.770433 18 1 0 4.224085 0.190876 -1.714488 19 1 0 4.719074 1.633118 -0.841375 20 1 0 4.529830 0.117435 0.024862 21 6 0 2.845433 -1.889877 0.802788 22 1 0 2.646421 -2.683106 1.529873 23 1 0 3.133666 -2.362586 -0.139028 24 1 0 3.717881 -1.350198 1.165966 25 6 0 1.618248 -0.828544 -1.843620 26 1 0 1.517539 -0.184130 -2.718541 27 1 0 2.534572 -1.408950 -1.976445 28 6 0 0.371998 -1.799029 -1.893162 29 1 0 -0.519683 -1.168707 -1.900548 30 1 0 0.408957 -2.412061 -2.794894 31 6 0 0.273153 -1.929195 0.603343 32 1 0 0.379658 -2.643643 1.425370 33 6 0 0.474216 -2.589198 -0.670147 34 6 0 0.918182 -3.985765 -0.748024 35 1 0 1.532707 -4.194014 -1.626012 36 1 0 1.379864 -4.351332 0.169774 37 1 0 -0.010822 -4.563011 -0.884150 38 6 0 -1.050405 -1.157284 0.751098 39 1 0 -1.101917 -0.789842 1.777666 40 1 0 -1.069178 -0.275818 0.107334 41 6 0 -2.306371 -1.995758 0.465155 42 1 0 -2.287179 -2.368582 -0.566366 43 1 0 -2.334967 -2.871390 1.123003 44 6 0 -3.529680 -1.131912 0.673947 45 6 0 -3.962651 -0.376715 -0.348436 46 1 0 -3.453609 -0.466781 -1.306858 47 6 0 -4.114522 -1.146211 2.055495 48 1 0 -4.608406 -2.105694 2.246456 49 1 0 -3.333180 -1.037311 2.815869 50 1 0 -4.844236 -0.355920 2.224906 51 6 0 -5.034037 0.652382 -0.320260 52 1 0 -5.699191 0.573233 -1.180550 53 1 0 -5.628167 0.641396 0.590032 54 17 0 -4.289458 2.304405 -0.430910 55 7 0 4.044413 5.152404 -0.418997 56 1 0 4.964404 5.258125 -0.013717 57 1 0 4.064868 5.614584 -1.322805 58 1 0 3.406366 5.687263 0.163090 59 1 0 3.266746 2.656293 0.876346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734781 0.1499877 0.1162547 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.6849515690 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000043 0.000039 0.000174 Rot= 1.000000 -0.000043 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) = -1298.98424958 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17503738D+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 -0.000574816 -0.001070457 -0.000011214 2 6 -0.000284108 0.002205163 -0.000620533 3 6 -0.000121284 -0.000063676 0.000302906 4 6 -0.000266210 0.000284392 -0.000440842 5 6 -0.000125311 0.000791979 -0.000103175 6 6 -0.000213321 -0.000375669 0.000003950 7 1 0.000583325 -0.000474419 0.000035008 8 1 0.000012380 0.000028392 0.000008438 9 1 -0.000011731 -0.000411526 0.000193711 10 1 0.000035356 -0.000050049 0.000063796 11 1 0.000520971 -0.000340508 0.000124125 12 1 -0.000071906 0.000059638 0.000027776 13 6 -0.000253334 0.000451735 -0.000180714 14 1 -0.000066406 -0.000022205 0.000050682 15 1 0.000100581 -0.000003738 0.000208035 16 1 0.000235288 -0.000164302 -0.000012140 17 6 0.000392442 0.000227257 -0.000281677 18 1 0.000058540 -0.000111939 0.000193862 19 1 0.000178747 0.000022181 -0.000047306 20 1 -0.000088487 -0.000117185 -0.000054064 21 6 -0.000172905 -0.000563496 -0.000041264 22 1 0.000237329 0.000048965 0.000030285 23 1 0.000009908 -0.000020931 0.000123659 24 1 -0.000148803 0.000058923 -0.000024877 25 6 0.000041620 -0.000365784 0.000253537 26 1 0.000005910 0.000093956 0.000111494 27 1 0.000012020 -0.000046272 -0.000059490 28 6 0.000104038 -0.000269417 0.000197711 29 1 -0.000027404 0.000037678 -0.000034405 30 1 -0.000050680 0.000100757 0.000042469 31 6 -0.000080493 -0.000625140 -0.000401853 32 1 -0.000032724 0.000020646 -0.000070622 33 6 0.000144879 0.000284675 0.000156775 34 6 0.001190493 0.000682718 0.000725257 35 1 0.000363445 0.000020444 -0.000290714 36 1 -0.000159634 0.000186295 -0.000231155 37 1 -0.001476773 -0.000802414 -0.000248334 38 6 0.000542661 0.000176968 0.000123282 39 1 -0.000177679 0.000036761 0.000008890 40 1 -0.000012619 0.000066780 -0.000031335 41 6 0.000541806 0.000114102 -0.000182113 42 1 0.000025190 -0.000004357 0.000014319 43 1 0.000093129 -0.000369115 0.000224738 44 6 -0.001778628 0.001220267 -0.000691468 45 6 0.000203814 -0.000458639 0.001114625 46 1 0.000200173 -0.000055197 -0.000291514 47 6 0.000679117 -0.000224793 0.000283778 48 1 0.000179884 0.000066323 0.000168374 49 1 -0.000132186 -0.000240518 -0.000277700 50 1 -0.000332568 0.000174904 -0.000255591 51 6 0.000139704 -0.000210327 -0.000279083 52 1 0.000148096 0.000057235 0.000256296 53 1 -0.000172201 -0.000102210 0.000155595 54 17 -0.000715058 -0.000126492 -0.000141923 55 7 -0.003857134 0.001039659 -0.000909092 56 1 0.002851616 0.000376723 0.000716100 57 1 0.000559370 -0.000514489 0.000815516 58 1 0.000760298 -0.000948995 -0.000731545 59 1 0.000252274 0.000218742 0.000210756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857134 RMS 0.000561414 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 = 0.18291 NET REACTION COORDINATE UP TO THIS POINT = 53.91925 # 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 2.651869 1.149503 -0.528554 2 6 0 1.617485 -0.029493 -0.550485 3 6 0 1.631825 -0.957643 0.687889 4 6 0 1.509673 -0.130051 1.975765 5 6 0 2.595862 0.951566 2.037606 6 6 0 2.511582 1.868683 0.826735 7 1 0 0.655910 0.496121 -0.509676 8 1 0 0.544589 0.382031 2.006032 9 1 0 1.559759 -0.789673 2.850106 10 1 0 2.443777 1.529440 2.954559 11 1 0 3.593232 0.508568 2.127601 12 1 0 1.541688 2.383987 0.845129 13 6 0 2.273206 2.161590 -1.621810 14 1 0 2.856148 3.076112 -1.475739 15 1 0 2.482823 1.788447 -2.628273 16 1 0 1.213614 2.433760 -1.569937 17 6 0 4.107677 0.728558 -0.773524 18 1 0 4.225232 0.189325 -1.717977 19 1 0 4.723797 1.629839 -0.843563 20 1 0 4.531356 0.110451 0.019660 21 6 0 2.843763 -1.891323 0.803805 22 1 0 2.646752 -2.684291 1.531968 23 1 0 3.133185 -2.364515 -0.137370 24 1 0 3.715440 -1.350315 1.167545 25 6 0 1.619227 -0.829558 -1.842832 26 1 0 1.518905 -0.185896 -2.718427 27 1 0 2.535414 -1.410495 -1.974823 28 6 0 0.372711 -1.799279 -1.891790 29 1 0 -0.518805 -1.168527 -1.898925 30 1 0 0.408190 -2.411554 -2.793965 31 6 0 0.272838 -1.930247 0.602672 32 1 0 0.377977 -2.644733 1.424796 33 6 0 0.475224 -2.589378 -0.669534 34 6 0 0.920029 -3.985768 -0.747366 35 1 0 1.532332 -4.195225 -1.627535 36 1 0 1.382560 -4.350099 0.169292 37 1 0 -0.014590 -4.563555 -0.879481 38 6 0 -1.049194 -1.156193 0.751114 39 1 0 -1.102564 -0.789149 1.777998 40 1 0 -1.068345 -0.274161 0.107423 41 6 0 -2.305769 -1.994376 0.465314 42 1 0 -2.286973 -2.366967 -0.566216 43 1 0 -2.332218 -2.871666 1.122832 44 6 0 -3.534979 -1.132355 0.673599 45 6 0 -3.963383 -0.376248 -0.347172 46 1 0 -3.450356 -0.464273 -1.304969 47 6 0 -4.115568 -1.147883 2.056128 48 1 0 -4.579341 -2.120388 2.260196 49 1 0 -3.335916 -1.007734 2.812598 50 1 0 -4.871416 -0.378076 2.215499 51 6 0 -5.035431 0.651694 -0.319188 52 1 0 -5.700637 0.574624 -1.177628 53 1 0 -5.629690 0.639445 0.591656 54 17 0 -4.293013 2.304168 -0.431948 55 7 0 4.045809 5.152986 -0.418691 56 1 0 4.974630 5.235881 -0.012936 57 1 0 4.073790 5.637627 -1.309425 58 1 0 3.410950 5.673626 0.177270 59 1 0 3.270298 2.655637 0.877113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734859 0.1498685 0.1161740 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.3653564753 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000245 -0.000116 0.000227 Rot= 1.000000 -0.000021 -0.000004 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) = -1298.98427197 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17495851D+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 0.000481640 0.000073640 0.000231360 2 6 0.000234883 -0.001159189 0.000248034 3 6 0.000403648 0.000009018 0.000115868 4 6 0.000079015 -0.000345988 0.000403496 5 6 0.000036473 -0.000724161 0.000160007 6 6 0.000130917 -0.000002248 -0.000032484 7 1 -0.000438902 0.000308974 -0.000067894 8 1 0.000016114 -0.000021302 -0.000029200 9 1 -0.000016431 0.000363463 -0.000279499 10 1 0.000063714 0.000025412 0.000003181 11 1 -0.000336438 0.000086165 -0.000027264 12 1 -0.000039481 0.000056195 0.000017260 13 6 0.000175390 0.000284219 0.000053509 14 1 0.000000236 -0.000053422 -0.000097153 15 1 0.000265410 0.000054054 -0.000177763 16 1 -0.000194950 -0.000118695 0.000024526 17 6 0.000267256 0.000366920 0.000147161 18 1 -0.000060104 -0.000077824 -0.000067902 19 1 -0.000268073 -0.000438903 0.000087477 20 1 -0.000307819 0.000333671 -0.000242829 21 6 0.000134808 0.000169630 0.000060445 22 1 -0.000073894 0.000213017 -0.000070553 23 1 -0.000011898 0.000021087 0.000096223 24 1 -0.000113780 -0.000087226 -0.000156902 25 6 -0.000000528 0.000211332 -0.000207482 26 1 0.000043167 -0.000055676 -0.000046097 27 1 -0.000019843 0.000062904 0.000036246 28 6 -0.000071102 0.000111978 -0.000198853 29 1 0.000022629 0.000003846 0.000019697 30 1 0.000058178 0.000023958 0.000010151 31 6 -0.000243431 0.000409396 0.000474211 32 1 0.000119301 0.000124170 0.000000926 33 6 0.000158660 -0.000159828 -0.000285198 34 6 -0.001173687 -0.000302649 -0.000410577 35 1 -0.000038559 0.000026009 0.000160344 36 1 0.000155267 -0.000097011 0.000294875 37 1 0.000899682 0.000534211 -0.000042250 38 6 -0.000462791 0.000283010 -0.000028904 39 1 0.000148179 -0.000029029 -0.000154841 40 1 0.000104456 -0.000150817 0.000119672 41 6 -0.000629426 0.000164959 0.000212555 42 1 0.000048242 -0.000016995 -0.000048644 43 1 -0.000052625 0.000230269 -0.000124200 44 6 0.001631599 -0.000915294 0.000834524 45 6 -0.000400551 0.000539073 -0.001079342 46 1 -0.000278440 0.000035518 0.000348065 47 6 -0.000933176 -0.000185172 0.000130314 48 1 0.000245437 0.000503250 0.000005545 49 1 -0.000076288 0.000081736 -0.000061966 50 1 0.000644509 -0.000588160 -0.000003093 51 6 0.000204934 0.000164378 0.000506413 52 1 -0.000440124 -0.000331850 -0.000600159 53 1 0.000092929 0.000026924 -0.000109207 54 17 -0.000578490 -0.000008886 0.000043286 55 7 0.002117553 -0.000105762 0.000460203 56 1 -0.002584859 0.000189866 -0.000677524 57 1 0.000018042 -0.000085099 0.000167532 58 1 0.000763023 -0.000053672 -0.000047559 59 1 0.000080398 0.000022607 -0.000097771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584859 RMS 0.000419418 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 = 0.16753 NET REACTION COORDINATE UP TO THIS POINT = 54.08678 # 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 2.652817 1.149540 -0.527366 2 6 0 1.618109 -0.031412 -0.549496 3 6 0 1.632398 -0.957865 0.688251 4 6 0 1.509868 -0.131172 1.976633 5 6 0 2.596306 0.949175 2.038076 6 6 0 2.513032 1.868539 0.827875 7 1 0 0.655929 0.497379 -0.509981 8 1 0 0.544725 0.380950 2.006169 9 1 0 1.560738 -0.788751 2.850415 10 1 0 2.447824 1.529215 2.955094 11 1 0 3.592887 0.505333 2.125965 12 1 0 1.543776 2.386836 0.846803 13 6 0 2.274945 2.162541 -1.621863 14 1 0 2.850997 3.080415 -1.470955 15 1 0 2.496815 1.793565 -2.627612 16 1 0 1.213166 2.426334 -1.578110 17 6 0 4.107213 0.729497 -0.773424 18 1 0 4.223167 0.185418 -1.715663 19 1 0 4.721445 1.630217 -0.847849 20 1 0 4.531994 0.116241 0.021449 21 6 0 2.845023 -1.889934 0.804012 22 1 0 2.646952 -2.682904 1.531605 23 1 0 3.134105 -2.363518 -0.137007 24 1 0 3.716592 -1.349646 1.167425 25 6 0 1.619775 -0.828618 -1.843339 26 1 0 1.520185 -0.184630 -2.718605 27 1 0 2.535765 -1.409755 -1.975199 28 6 0 0.372752 -1.798216 -1.893145 29 1 0 -0.518288 -1.167002 -1.900327 30 1 0 0.409231 -2.410904 -2.795053 31 6 0 0.273009 -1.928113 0.602711 32 1 0 0.378619 -2.642940 1.424638 33 6 0 0.474845 -2.588029 -0.669863 34 6 0 0.918234 -3.984841 -0.747124 35 1 0 1.532573 -4.193008 -1.624890 36 1 0 1.380016 -4.349787 0.171020 37 1 0 -0.010370 -4.562325 -0.882822 38 6 0 -1.050464 -1.155428 0.750603 39 1 0 -1.102210 -0.788702 1.777241 40 1 0 -1.068712 -0.273806 0.107337 41 6 0 -2.306541 -1.993708 0.464776 42 1 0 -2.287502 -2.365005 -0.567281 43 1 0 -2.333543 -2.870547 1.121390 44 6 0 -3.532122 -1.132608 0.674804 45 6 0 -3.965505 -0.376997 -0.346826 46 1 0 -3.454791 -0.465588 -1.304793 47 6 0 -4.114574 -1.148801 2.057064 48 1 0 -4.541645 -2.133080 2.277259 49 1 0 -3.340934 -0.965052 2.811358 50 1 0 -4.895358 -0.405350 2.205248 51 6 0 -5.037973 0.650383 -0.319698 52 1 0 -5.704169 0.567089 -1.180186 53 1 0 -5.632098 0.639226 0.590704 54 17 0 -4.297323 2.303769 -0.432537 55 7 0 4.051857 5.151200 -0.420714 56 1 0 4.972208 5.232294 -0.011254 57 1 0 4.082837 5.641685 -1.308541 58 1 0 3.419647 5.672916 0.177439 59 1 0 3.274674 2.654076 0.877442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735722 0.1497310 0.1161211 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.2651110632 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000206 0.000067 -0.000011 Rot= 1.000000 0.000018 -0.000001 -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) = -1298.98428316 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17370960D+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 -0.000361997 0.000291010 -0.000379862 2 6 -0.000485443 0.001233741 -0.000263572 3 6 0.000140744 0.000072967 0.000195665 4 6 -0.000052381 0.000607190 -0.000414466 5 6 0.000073340 0.000578616 0.000229256 6 6 0.000126803 0.000210534 -0.000009328 7 1 0.000538817 -0.000438344 0.000046727 8 1 0.000060470 -0.000010218 0.000046870 9 1 -0.000075985 -0.000412412 0.000414170 10 1 -0.000040769 -0.000457425 -0.000234899 11 1 -0.000022982 -0.000038725 0.000059880 12 1 0.000432102 -0.000262791 0.000008091 13 6 0.000326846 -0.000379664 0.000083455 14 1 0.000042466 0.000043717 0.000157726 15 1 0.000009973 -0.000061891 -0.000000259 16 1 -0.000330412 0.000028393 0.000010353 17 6 0.000129581 -0.000229701 -0.000254116 18 1 0.000008975 0.000101068 0.000109694 19 1 0.000244152 0.000183675 -0.000068652 20 1 0.000067757 -0.000154933 0.000251582 21 6 -0.000292910 -0.000470339 -0.000143181 22 1 0.000061563 0.000087268 0.000054634 23 1 0.000013868 0.000010140 0.000042737 24 1 0.000083079 0.000140616 -0.000029175 25 6 0.000017828 -0.000208903 0.000125427 26 1 0.000014511 0.000124728 -0.000000707 27 1 0.000005051 -0.000033551 -0.000037280 28 6 0.000198656 -0.000136901 0.000278319 29 1 -0.000045513 0.000015620 -0.000038636 30 1 -0.000032156 0.000048950 0.000044774 31 6 -0.000252209 -0.000333402 0.000097823 32 1 -0.000005416 0.000115475 -0.000058181 33 6 -0.000091220 0.000097653 -0.000323500 34 6 0.001317241 0.000809625 0.000919262 35 1 0.000492291 -0.000069532 -0.000423122 36 1 -0.000172131 0.000193170 -0.000317464 37 1 -0.001623843 -0.000831611 -0.000268093 38 6 0.000513840 0.000046656 0.000135937 39 1 -0.000063597 0.000074003 0.000088485 40 1 -0.000022509 0.000161225 -0.000116264 41 6 0.000546624 0.000057616 -0.000145879 42 1 -0.000000858 -0.000046486 0.000005206 43 1 0.000094244 -0.000261169 0.000149758 44 6 -0.001535677 0.000791875 -0.000548623 45 6 0.000413676 -0.000473131 0.000816230 46 1 0.000096946 -0.000029525 -0.000172597 47 6 0.001197521 0.000002571 0.000157180 48 1 -0.000025878 -0.000130897 0.000034207 49 1 -0.000222367 -0.000309707 -0.000163142 50 1 -0.000513415 0.000404699 -0.000051776 51 6 -0.000659510 -0.000305064 -0.000771415 52 1 0.000604011 0.000304643 0.000755576 53 1 -0.000114449 -0.000034802 0.000112740 54 17 -0.000731542 -0.000245060 -0.000165160 55 7 -0.002981081 0.000310038 -0.001120696 56 1 0.003039680 0.000233081 0.001053033 57 1 0.000105003 -0.000319257 0.000385747 58 1 0.000138951 -0.000282503 -0.000409554 59 1 -0.000400361 -0.000412624 0.000059056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039680 RMS 0.000504487 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 = 0.17222 NET REACTION COORDINATE UP TO THIS POINT = 54.25900 # 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 2.653462 1.150697 -0.528265 2 6 0 1.618925 -0.029910 -0.549500 3 6 0 1.633558 -0.957118 0.687994 4 6 0 1.510946 -0.130573 1.976421 5 6 0 2.596465 0.949591 2.038753 6 6 0 2.513528 1.867373 0.828042 7 1 0 0.657960 0.496280 -0.507917 8 1 0 0.546101 0.381719 2.005917 9 1 0 1.559618 -0.789772 2.851455 10 1 0 2.444274 1.525899 2.955858 11 1 0 3.592960 0.506299 2.129182 12 1 0 1.544725 2.382724 0.846322 13 6 0 2.275148 2.160878 -1.621791 14 1 0 2.841326 3.084385 -1.461041 15 1 0 2.510415 1.797469 -2.626774 16 1 0 1.209150 2.416086 -1.587971 17 6 0 4.109071 0.729274 -0.772780 18 1 0 4.224268 0.181909 -1.713024 19 1 0 4.725054 1.629976 -0.849990 20 1 0 4.532761 0.118201 0.026355 21 6 0 2.844984 -1.890853 0.802972 22 1 0 2.647858 -2.682631 1.532390 23 1 0 3.133379 -2.365044 -0.137894 24 1 0 3.717901 -1.349944 1.164570 25 6 0 1.620212 -0.828418 -1.842705 26 1 0 1.520879 -0.183507 -2.717764 27 1 0 2.536010 -1.409739 -1.974878 28 6 0 0.373406 -1.797925 -1.892439 29 1 0 -0.518046 -1.167100 -1.901294 30 1 0 0.410357 -2.410496 -2.794370 31 6 0 0.272636 -1.928625 0.603044 32 1 0 0.377791 -2.642583 1.425455 33 6 0 0.474428 -2.588221 -0.670406 34 6 0 0.918429 -3.984603 -0.748313 35 1 0 1.533878 -4.194146 -1.626502 36 1 0 1.376590 -4.351281 0.169073 37 1 0 -0.017943 -4.559918 -0.885526 38 6 0 -1.048731 -1.153649 0.750712 39 1 0 -1.101102 -0.785522 1.777331 40 1 0 -1.067606 -0.272215 0.105834 41 6 0 -2.305161 -1.991939 0.465451 42 1 0 -2.287300 -2.364247 -0.566326 43 1 0 -2.330434 -2.869150 1.122894 44 6 0 -3.535234 -1.132306 0.674376 45 6 0 -3.966699 -0.377171 -0.346773 46 1 0 -3.455508 -0.465958 -1.305042 47 6 0 -4.113741 -1.148754 2.057613 48 1 0 -4.504179 -2.146565 2.291071 49 1 0 -3.347762 -0.927133 2.809178 50 1 0 -4.925690 -0.432720 2.195372 51 6 0 -5.040704 0.649387 -0.320232 52 1 0 -5.703545 0.571904 -1.179050 53 1 0 -5.635439 0.638043 0.590157 54 17 0 -4.300098 2.303208 -0.432467 55 7 0 4.053746 5.150752 -0.419820 56 1 0 4.986868 5.229416 -0.021864 57 1 0 4.082591 5.624373 -1.314794 58 1 0 3.432395 5.686354 0.175345 59 1 0 3.271672 2.653107 0.879110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736318 0.1496326 0.1160754 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2126.0966511811 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000144 -0.000059 -0.000048 Rot= 1.000000 0.000039 -0.000005 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) = -1298.98427155 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17000463D+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 0.000370281 -0.001050688 0.000651285 2 6 0.000534307 -0.000423640 -0.000100708 3 6 0.000058321 -0.000373209 0.000238335 4 6 -0.000285021 -0.000707296 0.000368082 5 6 0.000245095 -0.000459709 -0.000212673 6 6 -0.000133484 -0.000382069 -0.000045858 7 1 -0.000560491 0.000359126 -0.000107639 8 1 -0.000071411 0.000034571 -0.000033755 9 1 0.000023344 0.000326205 -0.000501005 10 1 0.000045617 0.000440052 0.000280385 11 1 0.000072680 -0.000073497 -0.000003328 12 1 -0.000585434 0.000395329 0.000059432 13 6 -0.000260585 0.001342577 -0.000366509 14 1 -0.000218150 -0.000412108 -0.000256243 15 1 -0.000068781 0.000010970 0.000140038 16 1 0.000718317 -0.000289099 0.000065221 17 6 0.000220145 0.000075531 0.000456709 18 1 0.000128889 0.000015979 0.000088287 19 1 -0.000281642 -0.000384257 -0.000004067 20 1 -0.000250775 0.000380105 -0.000573344 21 6 0.000255433 0.000054659 0.000240253 22 1 0.000040277 0.000160440 -0.000089996 23 1 -0.000072148 -0.000043072 0.000033205 24 1 -0.000282577 -0.000149002 -0.000134069 25 6 -0.000035683 0.000248589 -0.000123491 26 1 0.000001829 -0.000103449 0.000066141 27 1 0.000025219 0.000011301 0.000005722 28 6 -0.000054427 0.000166427 -0.000395229 29 1 0.000023803 0.000001722 0.000064747 30 1 -0.000001275 0.000038542 -0.000012438 31 6 0.000032163 0.000167861 -0.000420955 32 1 0.000064354 0.000001970 -0.000020667 33 6 0.000348467 0.000242145 0.000619165 34 6 -0.001656485 -0.000530147 -0.000749319 35 1 -0.000155572 0.000076412 0.000199476 36 1 0.000232642 -0.000170792 0.000548077 37 1 0.001349852 0.000645999 0.000017027 38 6 -0.000276364 0.000466326 -0.000044497 39 1 0.000029853 -0.000074505 -0.000235133 40 1 0.000124745 -0.000236007 0.000219769 41 6 -0.000429539 0.000182780 0.000193259 42 1 0.000144923 -0.000006763 0.000016514 43 1 -0.000041003 0.000142636 -0.000129274 44 6 0.000870491 -0.000384215 0.000402694 45 6 -0.000538889 0.000155292 -0.000446715 46 1 -0.000065074 0.000031404 0.000152744 47 6 -0.001364768 0.000106858 0.000328209 48 1 0.000156807 0.000709467 -0.000028231 49 1 -0.000083719 -0.000100402 -0.000152100 50 1 0.001180530 -0.000839474 -0.000097831 51 6 0.000953508 0.000241060 0.001102006 52 1 -0.000903787 -0.000428665 -0.001140438 53 1 0.000040440 -0.000064179 -0.000069825 54 17 -0.000564818 -0.000101155 0.000045087 55 7 0.003450954 -0.000934310 0.001386498 56 1 -0.002827629 -0.000113254 -0.000778471 57 1 -0.000229029 0.000573944 -0.001016756 58 1 -0.000097627 0.000414366 0.000305690 59 1 0.000652901 0.000614320 -0.000003492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450954 RMS 0.000554609 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 = 0.17007 NET REACTION COORDINATE UP TO THIS POINT = 54.42907 # 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 2.655027 1.148830 -0.525888 2 6 0 1.619827 -0.029433 -0.549314 3 6 0 1.632574 -0.958382 0.688397 4 6 0 1.509455 -0.131566 1.976625 5 6 0 2.597761 0.948281 2.039232 6 6 0 2.515831 1.868328 0.829510 7 1 0 0.657862 0.498436 -0.509159 8 1 0 0.545013 0.382115 2.005893 9 1 0 1.558389 -0.790755 2.849942 10 1 0 2.448370 1.527121 2.956784 11 1 0 3.593736 0.502569 2.128345 12 1 0 1.547453 2.390063 0.849070 13 6 0 2.277786 2.162631 -1.621045 14 1 0 2.836302 3.088384 -1.456283 15 1 0 2.520459 1.800682 -2.624411 16 1 0 1.211583 2.407951 -1.592992 17 6 0 4.109893 0.728617 -0.769338 18 1 0 4.227130 0.173548 -1.704757 19 1 0 4.724224 1.628525 -0.853881 20 1 0 4.534739 0.125897 0.033186 21 6 0 2.844294 -1.891935 0.803432 22 1 0 2.647789 -2.683283 1.533040 23 1 0 3.130976 -2.367403 -0.137508 24 1 0 3.717149 -1.351099 1.163431 25 6 0 1.621166 -0.825992 -1.843570 26 1 0 1.522201 -0.180144 -2.717613 27 1 0 2.536885 -1.407465 -1.976452 28 6 0 0.374358 -1.794969 -1.893971 29 1 0 -0.516884 -1.163762 -1.900975 30 1 0 0.410365 -2.407267 -2.796153 31 6 0 0.272299 -1.926867 0.601266 32 1 0 0.377100 -2.642059 1.422888 33 6 0 0.475732 -2.585195 -0.670580 34 6 0 0.917143 -3.982719 -0.748899 35 1 0 1.537167 -4.189211 -1.623808 36 1 0 1.372023 -4.351509 0.171404 37 1 0 -0.012150 -4.557775 -0.894193 38 6 0 -1.049191 -1.152032 0.750383 39 1 0 -1.100952 -0.785780 1.777070 40 1 0 -1.066678 -0.270425 0.107302 41 6 0 -2.305103 -1.990700 0.464567 42 1 0 -2.285124 -2.360985 -0.567864 43 1 0 -2.329680 -2.869190 1.119579 44 6 0 -3.535324 -1.133208 0.675121 45 6 0 -3.969329 -0.378828 -0.345999 46 1 0 -3.457967 -0.467270 -1.304305 47 6 0 -4.113624 -1.148915 2.058709 48 1 0 -4.488165 -2.148621 2.302305 49 1 0 -3.350251 -0.908037 2.807042 50 1 0 -4.931777 -0.444502 2.191065 51 6 0 -5.043098 0.647137 -0.319512 52 1 0 -5.708492 0.563024 -1.180342 53 1 0 -5.638174 0.635297 0.590547 54 17 0 -4.305592 2.301395 -0.432573 55 7 0 4.061974 5.148743 -0.423093 56 1 0 4.994116 5.241319 -0.038724 57 1 0 4.074879 5.603517 -1.331356 58 1 0 3.448350 5.700059 0.169076 59 1 0 3.280252 2.652514 0.880031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2738105 0.1494494 0.1160033 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.9828846468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000265 0.000110 -0.000171 Rot= 1.000000 0.000061 -0.000017 -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) = -1298.98429001 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16497206D+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 -0.000181837 0.001256080 -0.000351244 2 6 -0.000336393 -0.000113005 0.000233608 3 6 0.000288223 0.000566075 -0.000266870 4 6 0.000299579 0.000486763 -0.000146067 5 6 -0.000288057 0.000005669 0.000365448 6 6 0.000272020 0.000825533 0.000111664 7 1 0.000316533 -0.000166404 0.000052589 8 1 0.000148493 -0.000091659 -0.000023245 9 1 -0.000026253 -0.000078047 0.000272522 10 1 0.000014676 -0.000368447 -0.000239949 11 1 -0.000196547 0.000110027 -0.000013328 12 1 0.000878475 -0.000597049 -0.000065228 13 6 0.000443280 -0.001037307 0.000262730 14 1 0.000337724 0.000113957 0.000037480 15 1 0.000051877 0.000033189 -0.000141836 16 1 -0.000627144 0.000261694 0.000116850 17 6 0.000126341 -0.000149110 -0.000201187 18 1 -0.000043298 0.000042773 -0.000001137 19 1 0.000029533 0.000230204 -0.000031996 20 1 0.000222279 -0.000330559 0.000306203 21 6 -0.000127894 -0.000104369 -0.000175443 22 1 -0.000029738 0.000051580 0.000086476 23 1 -0.000013925 0.000055003 0.000108657 24 1 0.000021532 0.000039477 -0.000056812 25 6 0.000079828 -0.000051156 -0.000041561 26 1 -0.000000744 0.000050606 -0.000072555 27 1 -0.000007489 0.000033966 0.000013287 28 6 0.000122566 -0.000021212 0.000340749 29 1 0.000017278 -0.000035368 -0.000029903 30 1 0.000004458 0.000006957 0.000068758 31 6 -0.000076517 0.000005415 0.000779905 32 1 -0.000027326 0.000069896 -0.000026490 33 6 -0.000452041 -0.000328651 -0.000967156 34 6 0.001351841 0.000651725 0.000741550 35 1 0.000317902 -0.000012188 -0.000110017 36 1 -0.000232340 0.000216400 -0.000506201 37 1 -0.001337159 -0.000656184 -0.000188030 38 6 0.000000865 -0.000097019 0.000047484 39 1 0.000044316 0.000052644 0.000122404 40 1 -0.000089788 0.000234525 -0.000167327 41 6 -0.000038296 0.000167374 -0.000094604 42 1 -0.000082519 -0.000011933 -0.000022086 43 1 0.000047165 -0.000045831 0.000100141 44 6 0.000092604 -0.000140633 0.000046055 45 6 0.000229632 -0.000099044 -0.000164914 46 1 -0.000115458 0.000043468 0.000162820 47 6 0.001069943 -0.000149026 -0.000020303 48 1 -0.000187052 -0.000187279 -0.000016456 49 1 0.000007896 -0.000243177 -0.000040703 50 1 -0.000736564 0.000615907 0.000122881 51 6 -0.000914465 -0.000339697 -0.000713396 52 1 0.000526087 0.000254033 0.000673760 53 1 0.000016587 -0.000030503 0.000007297 54 17 -0.000619971 -0.000156203 -0.000116269 55 7 -0.001754955 0.001117414 -0.000889998 56 1 0.001560688 0.000027757 0.000324690 57 1 0.000109609 -0.000532953 0.001230568 58 1 0.000384956 -0.000647543 -0.000779982 59 1 -0.000891018 -0.000804557 -0.000054283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754955 RMS 0.000429793 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 = 0.16619 NET REACTION COORDINATE UP TO THIS POINT = 54.59526 # 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 2.657320 1.151333 -0.524726 2 6 0 1.621017 -0.029154 -0.548240 3 6 0 1.634502 -0.956848 0.687565 4 6 0 1.511552 -0.132150 1.976998 5 6 0 2.597151 0.947097 2.041388 6 6 0 2.516471 1.867528 0.831648 7 1 0 0.660372 0.499794 -0.506670 8 1 0 0.546873 0.380159 2.005640 9 1 0 1.559927 -0.791253 2.850622 10 1 0 2.446350 1.523770 2.959024 11 1 0 3.592923 0.502654 2.131800 12 1 0 1.548424 2.382647 0.849681 13 6 0 2.280820 2.161407 -1.619523 14 1 0 2.849099 3.084062 -1.460151 15 1 0 2.515916 1.796639 -2.624185 16 1 0 1.215163 2.417660 -1.585333 17 6 0 4.112618 0.728148 -0.766274 18 1 0 4.229563 0.168993 -1.699296 19 1 0 4.727403 1.627912 -0.852629 20 1 0 4.536265 0.126688 0.039373 21 6 0 2.844668 -1.892082 0.802004 22 1 0 2.647174 -2.682488 1.532890 23 1 0 3.130522 -2.367966 -0.138879 24 1 0 3.718654 -1.352039 1.161104 25 6 0 1.621532 -0.824792 -1.843172 26 1 0 1.522221 -0.178282 -2.717006 27 1 0 2.537301 -1.405909 -1.976652 28 6 0 0.374180 -1.793228 -1.893572 29 1 0 -0.516612 -1.161526 -1.900727 30 1 0 0.410060 -2.404017 -2.796546 31 6 0 0.271722 -1.926308 0.602258 32 1 0 0.375885 -2.641445 1.423503 33 6 0 0.473489 -2.585171 -0.672309 34 6 0 0.917527 -3.981111 -0.751267 35 1 0 1.542015 -4.185127 -1.623546 36 1 0 1.365094 -4.353215 0.168904 37 1 0 -0.016430 -4.554877 -0.903485 38 6 0 -1.049675 -1.150830 0.750245 39 1 0 -1.101247 -0.784289 1.777145 40 1 0 -1.068265 -0.268430 0.106811 41 6 0 -2.305609 -1.989643 0.464097 42 1 0 -2.286633 -2.359496 -0.568504 43 1 0 -2.329367 -2.868172 1.119673 44 6 0 -3.534431 -1.132413 0.675374 45 6 0 -3.972223 -0.380384 -0.346772 46 1 0 -3.465152 -0.470901 -1.306168 47 6 0 -4.111233 -1.148142 2.059711 48 1 0 -4.483674 -2.148521 2.302812 49 1 0 -3.349355 -0.907028 2.807325 50 1 0 -4.934249 -0.446733 2.193343 51 6 0 -5.047799 0.644140 -0.319451 52 1 0 -5.713182 0.561598 -1.177918 53 1 0 -5.640764 0.631865 0.591955 54 17 0 -4.310887 2.300027 -0.433055 55 7 0 4.068289 5.148956 -0.425326 56 1 0 5.012267 5.255653 -0.063459 57 1 0 4.066915 5.568887 -1.348608 58 1 0 3.465385 5.717731 0.157261 59 1 0 3.274493 2.652598 0.884236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2739261 0.1492549 0.1159173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.7338800210 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000147 -0.000023 -0.000167 Rot= 1.000000 0.000057 -0.000026 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) = -1298.98429656 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16627940D+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 0.000084628 -0.001287866 0.000357235 2 6 0.000254856 0.000722047 -0.000320082 3 6 -0.000183514 -0.000647840 0.000491451 4 6 -0.000341628 -0.000145629 -0.000169849 5 6 0.000476831 0.000261860 -0.000246172 6 6 -0.000054502 -0.001159100 0.000047113 7 1 -0.000069216 -0.000046511 -0.000066304 8 1 -0.000150482 0.000101260 0.000056708 9 1 -0.000023991 -0.000182822 0.000050442 10 1 -0.000050813 0.000162196 0.000096392 11 1 0.000212274 -0.000096184 0.000006867 12 1 -0.001010702 0.000648863 0.000049297 13 6 -0.000024989 0.001224854 -0.000274447 14 1 -0.000422214 -0.000622123 -0.000095862 15 1 -0.000133777 0.000003677 0.000204886 16 1 0.000725188 -0.000182325 -0.000020986 17 6 0.000033411 -0.000176752 0.000344523 18 1 0.000003249 0.000183727 -0.000055152 19 1 0.000053937 -0.000024826 -0.000053561 20 1 -0.000080956 0.000202354 -0.000242290 21 6 0.000031230 -0.000153839 0.000086004 22 1 0.000071679 0.000172573 -0.000144745 23 1 -0.000042286 -0.000030911 0.000104432 24 1 -0.000080975 -0.000031431 -0.000050057 25 6 0.000001309 0.000179666 0.000063419 26 1 -0.000015638 -0.000085638 0.000094141 27 1 -0.000030140 -0.000068749 -0.000006713 28 6 -0.000103973 0.000223357 -0.000259525 29 1 -0.000012783 0.000026809 -0.000017008 30 1 0.000003086 -0.000103589 -0.000073303 31 6 -0.000081468 -0.000027702 -0.001122005 32 1 0.000086653 -0.000033187 0.000090566 33 6 0.000429166 0.000629125 0.001169564 34 6 -0.001606611 -0.000318026 -0.000575083 35 1 0.000163615 -0.000133095 -0.000183935 36 1 0.000334060 -0.000131358 0.000596634 37 1 0.000903705 0.000353181 -0.000034701 38 6 0.000183940 0.000270491 0.000003196 39 1 -0.000073399 0.000005230 -0.000048283 40 1 0.000095642 -0.000231427 0.000131749 41 6 0.000424071 -0.000050011 0.000137237 42 1 0.000042755 -0.000042396 -0.000002002 43 1 -0.000012750 0.000076132 -0.000098845 44 6 -0.000883517 0.000449906 -0.000374302 45 6 -0.000153684 -0.000371557 0.000705077 46 1 0.000280302 -0.000003136 -0.000276396 47 6 -0.000618333 0.000317981 -0.000485086 48 1 -0.000179149 -0.000419637 0.000006642 49 1 0.000622224 0.000116387 0.000541019 50 1 0.000392456 0.000021757 -0.000087125 51 6 0.000276896 0.000028400 0.000470135 52 1 -0.000200189 -0.000006021 -0.000335169 53 1 -0.000024680 0.000011731 -0.000014178 54 17 -0.000753722 -0.000402009 -0.000077318 55 7 0.003230798 -0.000546746 -0.000162384 56 1 -0.001986351 -0.000336362 -0.000388003 57 1 -0.000371908 0.000290701 0.000084984 58 1 -0.000544225 0.000572125 0.000323547 59 1 0.000904603 0.000842417 0.000047612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230798 RMS 0.000478875 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 = 0.16955 NET REACTION COORDINATE UP TO THIS POINT = 54.76481 # 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 2.658599 1.149060 -0.522999 2 6 0 1.622394 -0.027380 -0.548025 3 6 0 1.633705 -0.958123 0.688821 4 6 0 1.510235 -0.133022 1.977763 5 6 0 2.598067 0.947170 2.042155 6 6 0 2.517001 1.866880 0.832944 7 1 0 0.661356 0.500325 -0.507105 8 1 0 0.545848 0.380418 2.006707 9 1 0 1.557733 -0.793084 2.851481 10 1 0 2.445200 1.523582 2.959886 11 1 0 3.594151 0.502541 2.133574 12 1 0 1.547617 2.385678 0.850963 13 6 0 2.282786 2.162831 -1.617408 14 1 0 2.865543 3.076387 -1.471022 15 1 0 2.493845 1.788892 -2.623687 16 1 0 1.223332 2.434478 -1.566238 17 6 0 4.113647 0.729156 -0.764271 18 1 0 4.231894 0.180023 -1.703129 19 1 0 4.727846 1.629873 -0.841634 20 1 0 4.537471 0.122298 0.036358 21 6 0 2.844853 -1.892344 0.802921 22 1 0 2.647921 -2.683582 1.532298 23 1 0 3.131323 -2.367272 -0.138100 24 1 0 3.718449 -1.352290 1.162687 25 6 0 1.622898 -0.823599 -1.842652 26 1 0 1.524156 -0.177889 -2.716710 27 1 0 2.537959 -1.405951 -1.975887 28 6 0 0.375067 -1.790975 -1.894152 29 1 0 -0.515622 -1.159089 -1.901562 30 1 0 0.411212 -2.402881 -2.796774 31 6 0 0.271527 -1.925178 0.600430 32 1 0 0.375521 -2.641246 1.421593 33 6 0 0.475306 -2.582383 -0.671654 34 6 0 0.916744 -3.979984 -0.753129 35 1 0 1.543645 -4.183432 -1.624637 36 1 0 1.364719 -4.353440 0.168455 37 1 0 -0.012555 -4.553918 -0.909456 38 6 0 -1.049258 -1.149821 0.750086 39 1 0 -1.101232 -0.783971 1.777140 40 1 0 -1.066799 -0.268176 0.107159 41 6 0 -2.304940 -1.988856 0.463462 42 1 0 -2.285966 -2.358812 -0.569261 43 1 0 -2.329418 -2.867676 1.117960 44 6 0 -3.536780 -1.132569 0.674704 45 6 0 -3.974416 -0.381030 -0.346525 46 1 0 -3.465608 -0.469984 -1.306288 47 6 0 -4.112035 -1.148360 2.059497 48 1 0 -4.506605 -2.142548 2.293822 49 1 0 -3.343227 -0.930903 2.808904 50 1 0 -4.916052 -0.429331 2.200100 51 6 0 -5.050557 0.642740 -0.317678 52 1 0 -5.717546 0.559671 -1.175551 53 1 0 -5.642822 0.630174 0.594292 54 17 0 -4.315513 2.297641 -0.433076 55 7 0 4.076508 5.147840 -0.431957 56 1 0 5.018184 5.254928 -0.074176 57 1 0 4.066059 5.568990 -1.354623 58 1 0 3.476581 5.719325 0.153667 59 1 0 3.278706 2.652595 0.886058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2740978 0.1490811 0.1158413 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.6422240110 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000187 0.000105 -0.000026 Rot= 1.000000 0.000003 -0.000016 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) = -1298.98433426 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16425875D+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 -0.000117969 0.001126098 0.000118204 2 6 -0.000158948 -0.000896513 0.000223473 3 6 0.000303844 0.000609854 -0.000374194 4 6 0.000295814 0.000117265 0.000217337 5 6 -0.000377202 -0.000588198 0.000335588 6 6 0.000192724 0.000982527 -0.000017474 7 1 -0.000156043 0.000180740 -0.000016523 8 1 0.000069766 0.000013838 -0.000016491 9 1 0.000036135 0.000168865 -0.000167878 10 1 0.000091398 0.000075181 0.000000420 11 1 -0.000113140 0.000008944 -0.000048871 12 1 0.000616117 -0.000354991 0.000010998 13 6 0.000030399 -0.000659251 0.000182193 14 1 0.000229978 0.000193067 0.000168277 15 1 0.000192964 0.000156056 0.000036888 16 1 -0.000348907 0.000029045 -0.000101525 17 6 0.000261865 -0.000233321 -0.000206231 18 1 0.000135842 -0.000020585 0.000091830 19 1 0.000062157 0.000142618 -0.000112496 20 1 -0.000029543 -0.000234657 -0.000025265 21 6 -0.000110756 -0.000039955 -0.000054988 22 1 -0.000019585 -0.000050934 0.000125801 23 1 -0.000031001 -0.000041006 -0.000009414 24 1 -0.000105417 0.000041376 -0.000016620 25 6 0.000014415 -0.000061574 -0.000109403 26 1 0.000037289 0.000049498 -0.000065347 27 1 0.000030830 0.000025881 0.000027739 28 6 0.000137623 -0.000060040 0.000154906 29 1 -0.000003638 -0.000006980 -0.000005464 30 1 -0.000010075 0.000083873 0.000124065 31 6 0.000148083 -0.000232336 0.000988390 32 1 -0.000000869 0.000138397 -0.000091069 33 6 -0.000331708 -0.000476524 -0.001152213 34 6 0.001011739 0.000386341 0.000557084 35 1 0.000065721 0.000165470 0.000142574 36 1 -0.000217970 0.000171603 -0.000422768 37 1 -0.000833936 -0.000367436 -0.000076277 38 6 -0.000188301 -0.000103351 0.000011033 39 1 0.000037065 0.000000797 -0.000029841 40 1 -0.000084057 0.000305301 -0.000171475 41 6 -0.000498640 0.000311725 -0.000145805 42 1 0.000055611 0.000055744 0.000061466 43 1 0.000081358 -0.000089065 0.000132697 44 6 0.000798671 -0.000416679 0.000302151 45 6 -0.000071131 0.000068921 -0.000448235 46 1 -0.000156991 0.000072740 0.000268858 47 6 0.000720555 -0.000263027 -0.000144447 48 1 -0.000174088 -0.000275865 0.000071859 49 1 0.000151775 -0.000137554 -0.000015484 50 1 -0.000691274 0.000654979 0.000117013 51 6 -0.000253205 -0.000184871 0.000021737 52 1 -0.000015535 -0.000068047 -0.000047556 53 1 0.000029208 -0.000065426 -0.000046303 54 17 -0.000535597 0.000083087 -0.000077444 55 7 -0.000942933 0.000289623 -0.000154345 56 1 0.001068218 -0.000000446 0.000206089 57 1 0.000226986 0.000097515 -0.000010799 58 1 0.000001050 -0.000407857 -0.000183042 59 1 -0.000556743 -0.000470481 -0.000133383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152213 RMS 0.000324741 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 = 0.17146 NET REACTION COORDINATE UP TO THIS POINT = 54.93627 # 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 2.659385 1.151186 -0.522561 2 6 0 1.622172 -0.028833 -0.547505 3 6 0 1.634291 -0.956093 0.687868 4 6 0 1.512295 -0.131341 1.977731 5 6 0 2.598189 0.946918 2.043220 6 6 0 2.519080 1.868439 0.833301 7 1 0 0.661666 0.502022 -0.507213 8 1 0 0.547888 0.382373 2.007036 9 1 0 1.560914 -0.790746 2.850445 10 1 0 2.447241 1.525680 2.960397 11 1 0 3.594116 0.502202 2.134072 12 1 0 1.550884 2.385999 0.851407 13 6 0 2.283488 2.163197 -1.615467 14 1 0 2.875079 3.074006 -1.471650 15 1 0 2.487865 1.789619 -2.623112 16 1 0 1.225074 2.443928 -1.559975 17 6 0 4.114464 0.727722 -0.766113 18 1 0 4.231528 0.186089 -1.709491 19 1 0 4.730832 1.628851 -0.836418 20 1 0 4.537690 0.111415 0.029144 21 6 0 2.844032 -1.892610 0.803081 22 1 0 2.645148 -2.683419 1.533218 23 1 0 3.131283 -2.368425 -0.137508 24 1 0 3.717129 -1.353215 1.164164 25 6 0 1.623100 -0.824362 -1.842497 26 1 0 1.524936 -0.178614 -2.716883 27 1 0 2.538359 -1.406545 -1.974368 28 6 0 0.374580 -1.791704 -1.894248 29 1 0 -0.515773 -1.159280 -1.902049 30 1 0 0.410895 -2.402907 -2.797015 31 6 0 0.272181 -1.925446 0.601793 32 1 0 0.375406 -2.641249 1.422670 33 6 0 0.473090 -2.584264 -0.673322 34 6 0 0.917637 -3.979660 -0.752381 35 1 0 1.541284 -4.182030 -1.625527 36 1 0 1.366713 -4.351579 0.167309 37 1 0 -0.016157 -4.554677 -0.903594 38 6 0 -1.049812 -1.150232 0.749218 39 1 0 -1.101276 -0.783436 1.775855 40 1 0 -1.068899 -0.267986 0.105230 41 6 0 -2.305871 -1.988990 0.463415 42 1 0 -2.286214 -2.358638 -0.569214 43 1 0 -2.328879 -2.868196 1.119120 44 6 0 -3.533689 -1.131876 0.675829 45 6 0 -3.974766 -0.381448 -0.346386 46 1 0 -3.468626 -0.470991 -1.306159 47 6 0 -4.110768 -1.148361 2.060183 48 1 0 -4.538527 -2.132087 2.278967 49 1 0 -3.336551 -0.968991 2.812100 50 1 0 -4.893546 -0.405453 2.211789 51 6 0 -5.052060 0.640974 -0.317878 52 1 0 -5.719742 0.553973 -1.176140 53 1 0 -5.643699 0.628487 0.594304 54 17 0 -4.318746 2.297877 -0.434282 55 7 0 4.078640 5.148778 -0.434157 56 1 0 5.022668 5.237880 -0.070434 57 1 0 4.072265 5.602537 -1.340379 58 1 0 3.473424 5.695865 0.168887 59 1 0 3.279460 2.652885 0.885081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2740401 0.1490017 0.1157888 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.3413437186 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000064 -0.000041 0.000199 Rot= 1.000000 -0.000053 0.000002 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) = -1298.98434343 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17413318D+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 0.000013770 -0.001207954 0.000131215 2 6 -0.000128764 0.001392435 -0.000429087 3 6 -0.000078406 -0.000938122 0.000720724 4 6 -0.000703543 0.000090826 -0.000419316 5 6 0.000839248 0.001076026 -0.000173497 6 6 -0.000114666 -0.000938594 0.000281397 7 1 0.000249155 -0.000342088 -0.000032718 8 1 0.000017174 -0.000138434 0.000027179 9 1 -0.000101163 -0.000363717 0.000338404 10 1 -0.000007561 -0.000299784 -0.000170537 11 1 0.000043484 -0.000015854 -0.000005650 12 1 -0.000279907 0.000180862 0.000036203 13 6 0.000100300 0.001548177 -0.000071240 14 1 -0.000659392 -0.000600924 -0.000146525 15 1 0.000188262 -0.000049040 0.000030016 16 1 0.000580629 -0.000327518 -0.000052333 17 6 0.000425177 0.000330387 0.000247480 18 1 0.000037803 0.000058341 0.000058750 19 1 -0.000172894 -0.000521951 -0.000057109 20 1 -0.000441779 0.000386697 -0.000426126 21 6 -0.000214229 -0.000148434 0.000068516 22 1 0.000041324 0.000210246 -0.000151728 23 1 -0.000079711 0.000053971 0.000129956 24 1 0.000166425 0.000062079 0.000011010 25 6 -0.000036416 0.000026338 0.000141109 26 1 0.000012935 -0.000066436 0.000100476 27 1 0.000010354 -0.000074972 -0.000069532 28 6 -0.000100580 0.000078517 -0.000221912 29 1 0.000046153 -0.000005948 -0.000003278 30 1 -0.000010812 0.000003974 -0.000092436 31 6 -0.000387607 0.000033953 -0.001233600 32 1 0.000115815 0.000020719 0.000070416 33 6 0.000510596 0.000962642 0.001408033 34 6 -0.001756577 -0.000569980 -0.000611997 35 1 0.000199125 -0.000281817 -0.000212209 36 1 0.000288908 -0.000082625 0.000508637 37 1 0.001101302 0.000476665 -0.000032126 38 6 0.000256239 0.000358686 -0.000078486 39 1 -0.000100010 0.000105103 0.000069912 40 1 0.000159973 -0.000326433 0.000228397 41 6 0.000767681 -0.000579340 0.000311070 42 1 -0.000073013 -0.000058744 -0.000018487 43 1 -0.000066649 0.000347348 -0.000299041 44 6 -0.001329367 0.000791260 -0.000600368 45 6 0.000202395 -0.000440244 0.001061230 46 1 0.000297618 -0.000059688 -0.000398534 47 6 -0.000584614 0.000425274 -0.000549647 48 1 -0.000147533 -0.000551583 0.000113862 49 1 0.000606091 0.000139668 0.000572899 50 1 0.000415260 -0.000081503 -0.000144238 51 6 -0.000362875 -0.000160394 -0.000311636 52 1 0.000404713 0.000264238 0.000475940 53 1 -0.000063190 -0.000044608 0.000027596 54 17 -0.000798357 -0.000348456 -0.000178014 55 7 0.001017885 -0.000343086 0.000634295 56 1 -0.001465323 0.000204343 -0.000186968 57 1 0.000141010 0.000309206 -0.000604678 58 1 0.000644082 -0.000223008 0.000038004 59 1 0.000364052 0.000253299 0.000140325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756577 RMS 0.000473262 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 = 0.17774 NET REACTION COORDINATE UP TO THIS POINT = 55.11401 # 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 2.659951 1.149237 -0.523517 2 6 0 1.623589 -0.026603 -0.548162 3 6 0 1.633729 -0.957407 0.689619 4 6 0 1.511110 -0.131447 1.978008 5 6 0 2.601685 0.947783 2.041665 6 6 0 2.520348 1.865708 0.833207 7 1 0 0.662876 0.500006 -0.508202 8 1 0 0.547607 0.382543 2.007297 9 1 0 1.557764 -0.791434 2.852419 10 1 0 2.449959 1.523103 2.959573 11 1 0 3.597208 0.502330 2.131842 12 1 0 1.552198 2.384519 0.851888 13 6 0 2.285179 2.165149 -1.616282 14 1 0 2.865366 3.078893 -1.466697 15 1 0 2.500225 1.795543 -2.622629 16 1 0 1.225481 2.435321 -1.568890 17 6 0 4.114561 0.727970 -0.768404 18 1 0 4.230625 0.187833 -1.712860 19 1 0 4.729737 1.628461 -0.839382 20 1 0 4.538704 0.111336 0.024567 21 6 0 2.844169 -1.892214 0.804586 22 1 0 2.645512 -2.683167 1.534062 23 1 0 3.130351 -2.367808 -0.136202 24 1 0 3.718498 -1.353026 1.165052 25 6 0 1.624719 -0.824276 -1.842143 26 1 0 1.527482 -0.179264 -2.717038 27 1 0 2.539350 -1.407789 -1.974041 28 6 0 0.375694 -1.790482 -1.893917 29 1 0 -0.514123 -1.157499 -1.901962 30 1 0 0.411140 -2.402680 -2.796440 31 6 0 0.271559 -1.923460 0.600386 32 1 0 0.374680 -2.639756 1.421554 33 6 0 0.475026 -2.581221 -0.671237 34 6 0 0.915423 -3.979733 -0.751511 35 1 0 1.537057 -4.186225 -1.626086 36 1 0 1.368800 -4.349675 0.168641 37 1 0 -0.014717 -4.555026 -0.898931 38 6 0 -1.049518 -1.148512 0.749234 39 1 0 -1.102327 -0.780586 1.775800 40 1 0 -1.067706 -0.267737 0.104989 41 6 0 -2.304647 -1.988731 0.463757 42 1 0 -2.286653 -2.359500 -0.568571 43 1 0 -2.329269 -2.866463 1.119099 44 6 0 -3.536454 -1.132130 0.675121 45 6 0 -3.974185 -0.381247 -0.345958 46 1 0 -3.464325 -0.468600 -1.305417 47 6 0 -4.112459 -1.148787 2.059951 48 1 0 -4.564877 -2.124406 2.268854 49 1 0 -3.332612 -0.996499 2.813698 50 1 0 -4.873131 -0.386988 2.220178 51 6 0 -5.053848 0.639446 -0.316635 52 1 0 -5.720671 0.557277 -1.172207 53 1 0 -5.644752 0.624848 0.596372 54 17 0 -4.321973 2.296444 -0.434698 55 7 0 4.081703 5.147748 -0.436299 56 1 0 5.016615 5.224854 -0.056061 57 1 0 4.085232 5.636759 -1.325862 58 1 0 3.466786 5.670687 0.178393 59 1 0 3.282251 2.649827 0.885680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2741833 0.1489002 0.1157478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.3978063398 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000092 -0.000015 0.000202 Rot= 1.000000 -0.000048 0.000006 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) = -1298.98436058 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16994373D+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 0.000229884 0.000844409 0.000033048 2 6 0.000117833 -0.001510317 0.000249443 3 6 0.000374377 0.000928612 -0.000584752 4 6 0.000982119 -0.000096447 0.000519497 5 6 -0.000922918 -0.001679751 0.000545756 6 6 0.000206509 0.000909578 -0.000552882 7 1 -0.000588857 0.000508445 0.000005269 8 1 -0.000177414 0.000270240 -0.000050575 9 1 0.000078828 0.000349816 -0.000400186 10 1 0.000057067 0.000366190 0.000267897 11 1 -0.000014900 -0.000185886 0.000004829 12 1 0.000029367 0.000035373 -0.000005071 13 6 -0.000220360 -0.000863004 0.000309299 14 1 0.000662033 0.000774459 0.000243942 15 1 0.000233735 -0.000167046 -0.000311404 16 1 -0.000590802 -0.000012243 0.000049909 17 6 0.000091660 -0.000224965 -0.000394165 18 1 0.000064928 0.000001768 0.000121399 19 1 0.000177696 0.000131776 -0.000025261 20 1 -0.000106749 -0.000068418 0.000133938 21 6 0.000029832 -0.000099584 0.000070555 22 1 0.000064869 0.000009631 0.000070582 23 1 0.000010812 -0.000034174 0.000015077 24 1 -0.000332364 -0.000075014 -0.000111175 25 6 0.000071309 0.000026109 -0.000139110 26 1 0.000039239 0.000041421 -0.000018174 27 1 -0.000024440 0.000082109 0.000049920 28 6 0.000138513 -0.000040220 0.000013138 29 1 -0.000037468 0.000029409 0.000020325 30 1 0.000035128 0.000103643 0.000169381 31 6 0.000161497 -0.000234756 0.001294663 32 1 0.000004225 0.000172249 -0.000083777 33 6 -0.000273897 -0.000899905 -0.001370028 34 6 0.000840911 0.000570534 0.000428486 35 1 0.000046183 0.000186507 0.000201590 36 1 -0.000132174 0.000096442 -0.000298811 37 1 -0.000762909 -0.000207624 -0.000088660 38 6 -0.000250740 0.000028158 0.000067213 39 1 0.000096799 -0.000083164 -0.000146171 40 1 -0.000077271 0.000255145 -0.000158962 41 6 -0.000727351 0.000579671 -0.000194650 42 1 0.000126543 0.000017106 0.000016106 43 1 0.000126940 -0.000302407 0.000270336 44 6 0.001141818 -0.000529870 0.000686537 45 6 -0.000544239 0.000453161 -0.000848865 46 1 -0.000274811 0.000064298 0.000303228 47 6 0.000352197 -0.000359144 -0.000183136 48 1 -0.000035215 -0.000067974 0.000146269 49 1 0.000151191 -0.000100671 -0.000066150 50 1 -0.000492962 0.000370549 -0.000011199 51 6 0.000945446 0.000163796 0.001046628 52 1 -0.000770373 -0.000479693 -0.001054796 53 1 0.000088933 0.000032065 -0.000119746 54 17 -0.000630583 -0.000008801 0.000073224 55 7 -0.002004933 0.000299925 -0.001291413 56 1 0.001406173 0.000425509 0.000598913 57 1 0.000343485 -0.000517367 0.000632648 58 1 0.000546628 -0.000269226 -0.000029581 59 1 -0.000080979 -0.000010432 -0.000120342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004933 RMS 0.000482071 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 = 0.16988 NET REACTION COORDINATE UP TO THIS POINT = 55.28389 # 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 2.661033 1.151159 -0.523964 2 6 0 1.623060 -0.028532 -0.547400 3 6 0 1.634296 -0.955107 0.688332 4 6 0 1.513609 -0.130146 1.978284 5 6 0 2.600585 0.945618 2.043249 6 6 0 2.522968 1.868266 0.832424 7 1 0 0.662430 0.503538 -0.508028 8 1 0 0.549297 0.385429 2.007004 9 1 0 1.561276 -0.789580 2.851459 10 1 0 2.452886 1.525891 2.960560 11 1 0 3.596160 0.498123 2.132039 12 1 0 1.555885 2.390141 0.850794 13 6 0 2.285375 2.164774 -1.616167 14 1 0 2.856954 3.085219 -1.455340 15 1 0 2.518694 1.802226 -2.621787 16 1 0 1.221787 2.423102 -1.581082 17 6 0 4.115299 0.727868 -0.770296 18 1 0 4.231090 0.184767 -1.712727 19 1 0 4.731770 1.628234 -0.844689 20 1 0 4.538637 0.113565 0.025586 21 6 0 2.844074 -1.891893 0.804714 22 1 0 2.645390 -2.682365 1.534990 23 1 0 3.131698 -2.368327 -0.135215 24 1 0 3.716953 -1.352647 1.165795 25 6 0 1.624633 -0.824695 -1.841724 26 1 0 1.528104 -0.178943 -2.716364 27 1 0 2.539449 -1.407818 -1.972559 28 6 0 0.375356 -1.791611 -1.894151 29 1 0 -0.514634 -1.158628 -1.902750 30 1 0 0.412424 -2.403606 -2.796402 31 6 0 0.272600 -1.923949 0.601776 32 1 0 0.374892 -2.639380 1.423214 33 6 0 0.473383 -2.583721 -0.672598 34 6 0 0.916243 -3.979820 -0.750788 35 1 0 1.535605 -4.186774 -1.626184 36 1 0 1.370590 -4.348633 0.168260 37 1 0 -0.017881 -4.555087 -0.894394 38 6 0 -1.049781 -1.148835 0.748055 39 1 0 -1.102064 -0.779764 1.773934 40 1 0 -1.069380 -0.268123 0.102135 41 6 0 -2.305440 -1.988790 0.463579 42 1 0 -2.286570 -2.359880 -0.568680 43 1 0 -2.327837 -2.867333 1.120258 44 6 0 -3.534155 -1.131752 0.676270 45 6 0 -3.975605 -0.381150 -0.345103 46 1 0 -3.468051 -0.468235 -1.304982 47 6 0 -4.111023 -1.148686 2.060650 48 1 0 -4.592444 -2.112620 2.258463 49 1 0 -3.327037 -1.028721 2.815667 50 1 0 -4.851225 -0.366201 2.229069 51 6 0 -5.054196 0.639089 -0.315790 52 1 0 -5.724051 0.547519 -1.173764 53 1 0 -5.645061 0.625658 0.596759 54 17 0 -4.325912 2.296770 -0.436052 55 7 0 4.083447 5.147993 -0.436853 56 1 0 5.019094 5.207322 -0.046199 57 1 0 4.099355 5.661784 -1.310881 58 1 0 3.467284 5.656833 0.190363 59 1 0 3.287708 2.650008 0.883982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2741071 0.1488100 0.1156884 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2125.0274284494 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000191 -0.000012 0.000190 Rot= 1.000000 -0.000032 0.000013 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) = -1298.98435050 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17471018D+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 -0.000169457 -0.000863624 0.000063650 2 6 -0.000274985 0.001706730 -0.000470535 3 6 0.000141343 -0.001084436 0.000877226 4 6 -0.001559723 0.000113995 -0.000348127 5 6 0.001456968 0.001782903 -0.000477210 6 6 -0.000069261 -0.000683974 0.000675672 7 1 0.000611561 -0.000600574 0.000003256 8 1 0.000397254 -0.000401014 0.000088860 9 1 -0.000158210 -0.000238025 0.000139565 10 1 -0.000020815 -0.000573355 -0.000384628 11 1 -0.000300092 0.000269469 0.000030815 12 1 0.000310063 -0.000182112 0.000079710 13 6 0.000802404 0.000854735 -0.000282106 14 1 -0.000380614 -0.000374039 -0.000249411 15 1 -0.000084182 -0.000095735 0.000050736 16 1 -0.000214600 0.000041062 0.000104318 17 6 0.000309516 0.000282198 0.000319295 18 1 -0.000062559 -0.000096628 -0.000012740 19 1 -0.000128994 -0.000285441 0.000043899 20 1 -0.000082610 0.000115004 -0.000164470 21 6 -0.000342508 -0.000115543 -0.000090990 22 1 -0.000061880 0.000150376 -0.000049549 23 1 -0.000047891 0.000010817 -0.000010377 24 1 0.000310383 0.000169690 0.000019794 25 6 -0.000121433 0.000007230 0.000025078 26 1 -0.000008694 -0.000035777 0.000075257 27 1 0.000014901 -0.000036149 -0.000048559 28 6 0.000034113 -0.000005595 -0.000104222 29 1 0.000067917 -0.000048806 -0.000010386 30 1 -0.000054401 0.000071416 -0.000083045 31 6 -0.000433944 0.000076652 -0.000851921 32 1 0.000134244 0.000041087 0.000041734 33 6 0.000434209 0.000935189 0.000829727 34 6 -0.001111257 -0.000592124 -0.000242399 35 1 0.000090937 -0.000069931 -0.000110794 36 1 0.000083322 -0.000033455 0.000231666 37 1 0.000766933 0.000351104 -0.000032275 38 6 0.000117378 0.000298781 -0.000146013 39 1 -0.000041008 0.000078778 0.000043543 40 1 0.000173265 -0.000261883 0.000222018 41 6 0.000387401 -0.000553938 0.000232279 42 1 -0.000025990 0.000002521 0.000045313 43 1 -0.000077479 0.000358004 -0.000290615 44 6 -0.000548327 0.000419374 -0.000355765 45 6 0.000692883 -0.000354465 0.000512946 46 1 0.000059841 -0.000100793 -0.000106301 47 6 -0.000408995 0.000529898 0.000027131 48 1 0.000048690 -0.000214291 0.000083147 49 1 0.000049102 0.000046152 0.000055998 50 1 0.000391307 -0.000378338 -0.000076723 51 6 -0.001301822 -0.000375217 -0.001157355 52 1 0.000942853 0.000462641 0.001200712 53 1 -0.000089294 -0.000038265 0.000139691 54 17 -0.000710473 -0.000131290 -0.000206211 55 7 0.000356260 0.000233436 0.001492202 56 1 -0.001365661 0.000220132 -0.000449989 57 1 0.000050583 0.000052117 -0.000171969 58 1 0.001216525 -0.000593598 -0.000936951 59 1 -0.000194997 -0.000263081 0.000166396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782903 RMS 0.000485787 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 = 0.16823 NET REACTION COORDINATE UP TO THIS POINT = 55.45212 # 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 2.661685 1.150256 -0.523725 2 6 0 1.624373 -0.025834 -0.548102 3 6 0 1.633651 -0.956158 0.689230 4 6 0 1.512243 -0.129491 1.977788 5 6 0 2.605370 0.947765 2.041297 6 6 0 2.524347 1.866600 0.833433 7 1 0 0.664340 0.501859 -0.507831 8 1 0 0.549714 0.385628 2.008009 9 1 0 1.559174 -0.789525 2.851203 10 1 0 2.456451 1.523171 2.959773 11 1 0 3.599918 0.500675 2.130059 12 1 0 1.557833 2.387223 0.853610 13 6 0 2.287995 2.166000 -1.616935 14 1 0 2.854178 3.087633 -1.453819 15 1 0 2.525999 1.803686 -2.621269 16 1 0 1.222656 2.420780 -1.586165 17 6 0 4.116720 0.726588 -0.768881 18 1 0 4.231664 0.178732 -1.708818 19 1 0 4.733445 1.625956 -0.847580 20 1 0 4.540163 0.115086 0.028424 21 6 0 2.843532 -1.891877 0.804353 22 1 0 2.645235 -2.681751 1.535479 23 1 0 3.129102 -2.369054 -0.136045 24 1 0 3.718614 -1.352384 1.163142 25 6 0 1.625570 -0.823491 -1.841903 26 1 0 1.529531 -0.178040 -2.716549 27 1 0 2.540040 -1.407249 -1.972762 28 6 0 0.376252 -1.789922 -1.894437 29 1 0 -0.513228 -1.156520 -1.902621 30 1 0 0.412140 -2.401289 -2.797140 31 6 0 0.272194 -1.922507 0.600326 32 1 0 0.374693 -2.638625 1.421454 33 6 0 0.474683 -2.580861 -0.671795 34 6 0 0.915189 -3.978986 -0.749716 35 1 0 1.536257 -4.185623 -1.623729 36 1 0 1.367834 -4.347628 0.170489 37 1 0 -0.015356 -4.554376 -0.895745 38 6 0 -1.049829 -1.148034 0.747678 39 1 0 -1.102462 -0.778725 1.773592 40 1 0 -1.068961 -0.268161 0.101763 41 6 0 -2.304892 -1.988857 0.463868 42 1 0 -2.287223 -2.359946 -0.568266 43 1 0 -2.328292 -2.866315 1.120244 44 6 0 -3.534462 -1.131606 0.676389 45 6 0 -3.975413 -0.382272 -0.345026 46 1 0 -3.469683 -0.470368 -1.305763 47 6 0 -4.110631 -1.147838 2.061394 48 1 0 -4.619805 -2.102122 2.248017 49 1 0 -3.321103 -1.060570 2.817036 50 1 0 -4.826588 -0.344858 2.240647 51 6 0 -5.058151 0.635405 -0.314518 52 1 0 -5.726977 0.549136 -1.168294 53 1 0 -5.646623 0.620416 0.599946 54 17 0 -4.331987 2.295678 -0.436886 55 7 0 4.089457 5.145540 -0.436274 56 1 0 5.021519 5.210991 -0.046045 57 1 0 4.105244 5.655730 -1.311116 58 1 0 3.473245 5.655422 0.183918 59 1 0 3.287208 2.648763 0.885635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742936 0.1486433 0.1156161 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.9833278618 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000191 -0.000034 0.000033 Rot= 1.000000 0.000014 -0.000016 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) = -1298.98435624 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16668496D+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 0.000622359 0.000446240 -0.000056117 2 6 0.000225763 -0.001196974 0.000256315 3 6 0.000429822 0.000778202 -0.000271149 4 6 0.001429358 -0.000055315 0.000166335 5 6 -0.001313939 -0.001532546 0.000537674 6 6 0.000089657 0.000324736 -0.000620363 7 1 -0.000651764 0.000480002 -0.000044695 8 1 -0.000358660 0.000356662 -0.000094216 9 1 0.000027859 0.000089222 0.000019690 10 1 -0.000030233 0.000280355 0.000211619 11 1 0.000138904 -0.000316069 0.000005557 12 1 -0.000323160 0.000162892 -0.000066649 13 6 -0.000260892 -0.000274036 0.000178315 14 1 0.000305015 0.000209960 -0.000032486 15 1 -0.000042499 -0.000058510 -0.000116983 16 1 0.000196516 -0.000111711 0.000112458 17 6 -0.000176056 0.000069287 -0.000116076 18 1 -0.000031039 0.000026032 -0.000007781 19 1 -0.000090907 -0.000069747 0.000060928 20 1 0.000027229 -0.000003721 0.000136429 21 6 0.000242096 -0.000063105 0.000174439 22 1 0.000084936 0.000128407 -0.000056976 23 1 -0.000067942 0.000023037 0.000119570 24 1 -0.000423465 -0.000186226 -0.000149184 25 6 0.000016318 0.000073389 -0.000075962 26 1 -0.000007930 0.000047765 -0.000102888 27 1 0.000019502 0.000039577 -0.000010874 28 6 0.000202704 0.000123605 0.000175309 29 1 -0.000066613 0.000016215 0.000011849 30 1 0.000032951 -0.000049050 0.000032161 31 6 -0.000211727 0.000060959 0.000758317 32 1 0.000037261 0.000111283 0.000004413 33 6 -0.000057695 -0.000532351 -0.000836028 34 6 0.000222049 0.000608061 0.000150926 35 1 0.000301501 -0.000065272 -0.000170557 36 1 0.000113669 -0.000006194 0.000072752 37 1 -0.000650118 -0.000196517 -0.000168021 38 6 -0.000002717 0.000108864 0.000027176 39 1 0.000050160 0.000043897 -0.000024618 40 1 -0.000004433 0.000120544 -0.000019697 41 6 -0.000181338 0.000168593 -0.000150539 42 1 0.000077626 -0.000045620 -0.000015945 43 1 0.000049149 -0.000151366 0.000104809 44 6 0.000317085 -0.000096031 0.000258608 45 6 -0.000761652 0.000401813 -0.000214095 46 1 0.000084471 -0.000004864 -0.000045529 47 6 -0.000250409 -0.000370845 0.000681073 48 1 0.000559061 0.001050380 -0.000013450 49 1 -0.000658554 -0.000003034 -0.000541445 50 1 0.000409744 -0.000737049 -0.000123839 51 6 0.001183998 0.000304693 0.001083230 52 1 -0.000703895 -0.000406354 -0.000984695 53 1 0.000039421 0.000019713 -0.000057611 54 17 -0.000764659 -0.000341413 0.000045567 55 7 -0.000086959 -0.001365307 -0.000763543 56 1 0.001170798 0.000143695 0.000657914 57 1 0.000083070 0.000310358 -0.001274206 58 1 -0.000923144 0.000838587 0.001314355 59 1 0.000312350 0.000272203 -0.000131569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532546 RMS 0.000438797 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 = 0.16159 NET REACTION COORDINATE UP TO THIS POINT = 55.61371 # 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 2.664081 1.150924 -0.523171 2 6 0 1.625086 -0.026925 -0.546826 3 6 0 1.635232 -0.954597 0.689261 4 6 0 1.514073 -0.129803 1.978736 5 6 0 2.601084 0.945129 2.043420 6 6 0 2.524639 1.867729 0.832986 7 1 0 0.664386 0.504941 -0.507747 8 1 0 0.549996 0.386583 2.006719 9 1 0 1.559450 -0.789794 2.852830 10 1 0 2.453118 1.523665 2.961160 11 1 0 3.596285 0.496451 2.132312 12 1 0 1.557577 2.391274 0.851044 13 6 0 2.290722 2.164575 -1.617162 14 1 0 2.858730 3.085877 -1.455031 15 1 0 2.528609 1.801644 -2.621407 16 1 0 1.226294 2.419604 -1.586445 17 6 0 4.117760 0.726227 -0.767220 18 1 0 4.233162 0.171445 -1.702965 19 1 0 4.734360 1.625240 -0.851207 20 1 0 4.541076 0.120226 0.034871 21 6 0 2.843811 -1.891972 0.804469 22 1 0 2.645174 -2.681092 1.535713 23 1 0 3.127836 -2.369794 -0.135697 24 1 0 3.718351 -1.353685 1.162619 25 6 0 1.626482 -0.822170 -1.841896 26 1 0 1.529932 -0.175491 -2.716052 27 1 0 2.541111 -1.405532 -1.973762 28 6 0 0.377253 -1.788246 -1.894245 29 1 0 -0.512491 -1.154744 -1.903145 30 1 0 0.413295 -2.400176 -2.796924 31 6 0 0.271869 -1.921683 0.600968 32 1 0 0.374372 -2.636898 1.422811 33 6 0 0.473973 -2.580476 -0.672718 34 6 0 0.914258 -3.977727 -0.751929 35 1 0 1.538567 -4.184807 -1.625273 36 1 0 1.364464 -4.349600 0.168952 37 1 0 -0.019696 -4.550213 -0.903484 38 6 0 -1.049813 -1.146256 0.747027 39 1 0 -1.103054 -0.775015 1.772519 40 1 0 -1.069079 -0.266532 0.100369 41 6 0 -2.304570 -1.988186 0.462938 42 1 0 -2.286056 -2.359616 -0.569088 43 1 0 -2.326859 -2.865830 1.119647 44 6 0 -3.534317 -1.131685 0.676264 45 6 0 -3.977363 -0.382733 -0.344702 46 1 0 -3.471056 -0.470858 -1.305873 47 6 0 -4.109047 -1.147933 2.062012 48 1 0 -4.641130 -2.089078 2.241483 49 1 0 -3.316894 -1.085738 2.816971 50 1 0 -4.805382 -0.329832 2.249636 51 6 0 -5.058663 0.634674 -0.312358 52 1 0 -5.731845 0.542577 -1.166312 53 1 0 -5.646109 0.618003 0.602900 54 17 0 -4.336012 2.294382 -0.437384 55 7 0 4.093049 5.144775 -0.436723 56 1 0 5.036748 5.225637 -0.069491 57 1 0 4.086031 5.626289 -1.329926 58 1 0 3.486085 5.671704 0.186789 59 1 0 3.291388 2.649056 0.885767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2743866 0.1485365 0.1155802 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.8648715601 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000108 0.000052 -0.000187 Rot= 1.000000 0.000054 -0.000025 0.000014 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) = -1298.98435709 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 0.17488740D+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 -0.000458082 -0.000412121 -0.000003287 2 6 -0.000282131 0.001267777 -0.000505517 3 6 -0.000126305 -0.000592908 0.000209651 4 6 -0.001943566 -0.000337981 0.000067716 5 6 0.001714271 0.001382145 -0.000374258 6 6 0.000308343 0.000420113 0.000739425 7 1 0.000649144 -0.000489187 0.000048966 8 1 0.000456290 -0.000455155 0.000047085 9 1 -0.000045148 0.000155657 -0.000335374 10 1 0.000038953 -0.000227131 -0.000194479 11 1 -0.000352575 0.000370888 0.000047691 12 1 0.000744531 -0.000416245 0.000008732 13 6 0.000397581 0.000110636 -0.000127596 14 1 -0.000033748 -0.000044600 -0.000022409 15 1 -0.000050308 -0.000105204 -0.000056028 16 1 -0.000268459 0.000119581 0.000105423 17 6 0.000404776 -0.000182296 0.000359861 18 1 -0.000071368 0.000105271 -0.000066187 19 1 -0.000046073 -0.000118063 0.000031493 20 1 0.000032153 0.000116291 -0.000074443 21 6 -0.000361854 -0.000182386 -0.000169046 22 1 -0.000035318 -0.000033284 0.000106492 23 1 0.000065445 -0.000041164 -0.000048444 24 1 0.000330263 0.000205050 0.000053134 25 6 -0.000092080 -0.000000490 0.000016028 26 1 0.000004648 -0.000092496 0.000175478 27 1 -0.000032057 -0.000002090 -0.000005754 28 6 -0.000148816 -0.000019226 -0.000405453 29 1 0.000094782 -0.000077347 0.000023626 30 1 -0.000001174 0.000122349 0.000101305 31 6 -0.000012685 0.000021886 -0.000144945 32 1 0.000014276 0.000032032 -0.000085475 33 6 0.000295585 0.000372790 0.000385177 34 6 -0.000092323 -0.000629304 -0.000284125 35 1 -0.000318016 0.000212604 0.000447955 36 1 -0.000280172 0.000107535 -0.000261180 37 1 0.000529605 0.000177438 0.000087705 38 6 -0.000084459 0.000148863 0.000067090 39 1 0.000016609 -0.000124561 -0.000157431 40 1 0.000050399 -0.000102253 0.000027496 41 6 -0.000047665 0.000075744 0.000069578 42 1 0.000035727 0.000012717 -0.000021227 43 1 0.000021182 -0.000002404 -0.000020202 44 6 0.000226003 -0.000137521 0.000184112 45 6 0.000488202 -0.000043257 -0.000338798 46 1 -0.000214106 0.000067810 0.000261743 47 6 0.000042701 0.000663545 0.000557927 48 1 0.000237947 -0.000007006 0.000076069 49 1 -0.000580259 0.000004146 -0.000455080 50 1 0.000330542 -0.000588059 -0.000151119 51 6 -0.001044813 -0.000307477 -0.000519146 52 1 0.000588140 0.000173386 0.000621554 53 1 0.000105306 0.000144445 -0.000057979 54 17 -0.000684993 -0.000100497 -0.000063095 55 7 -0.000056031 0.001042062 0.001608596 56 1 -0.001529256 0.000114960 -0.000425386 57 1 -0.000050673 -0.000034629 0.000547102 58 1 0.001904823 -0.001178261 -0.001824577 59 1 -0.000783717 -0.000663119 0.000113827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943566 RMS 0.000469220 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 = 0.16623 NET REACTION COORDINATE UP TO THIS POINT = 55.77994 # 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 2.664615 1.150765 -0.521676 2 6 0 1.625456 -0.024996 -0.547675 3 6 0 1.633816 -0.955190 0.688529 4 6 0 1.511546 -0.129932 1.977891 5 6 0 2.605075 0.946949 2.043540 6 6 0 2.526475 1.867678 0.835304 7 1 0 0.666141 0.504694 -0.506571 8 1 0 0.548941 0.385338 2.007278 9 1 0 1.558248 -0.790314 2.850139 10 1 0 2.454487 1.523735 2.961565 11 1 0 3.599423 0.499452 2.133961 12 1 0 1.559398 2.386976 0.853991 13 6 0 2.292116 2.164865 -1.615635 14 1 0 2.867979 3.082130 -1.458485 15 1 0 2.519222 1.797674 -2.620492 16 1 0 1.229831 2.428841 -1.577180 17 6 0 4.119551 0.725452 -0.763737 18 1 0 4.235730 0.172023 -1.700249 19 1 0 4.735967 1.624944 -0.846277 20 1 0 4.542993 0.120625 0.039167 21 6 0 2.842638 -1.893149 0.804271 22 1 0 2.644583 -2.681801 1.536896 23 1 0 3.126788 -2.372087 -0.135864 24 1 0 3.718469 -1.353990 1.160970 25 6 0 1.626246 -0.821313 -1.841918 26 1 0 1.529706 -0.174716 -2.715677 27 1 0 2.540942 -1.404455 -1.973753 28 6 0 0.377265 -1.787634 -1.895360 29 1 0 -0.512347 -1.154341 -1.903925 30 1 0 0.414263 -2.398864 -2.797987 31 6 0 0.272339 -1.921835 0.600103 32 1 0 0.373755 -2.638065 1.420895 33 6 0 0.474599 -2.579922 -0.673093 34 6 0 0.914382 -3.977789 -0.753119 35 1 0 1.543373 -4.179649 -1.621724 36 1 0 1.356554 -4.352062 0.168869 37 1 0 -0.016585 -4.550185 -0.912905 38 6 0 -1.049528 -1.146633 0.746440 39 1 0 -1.102202 -0.776996 1.772051 40 1 0 -1.069185 -0.266588 0.099858 41 6 0 -2.304214 -1.987942 0.462532 42 1 0 -2.286044 -2.357731 -0.570068 43 1 0 -2.325343 -2.866837 1.118382 44 6 0 -3.533766 -1.131954 0.676851 45 6 0 -3.978079 -0.383573 -0.344193 46 1 0 -3.474287 -0.471357 -1.306042 47 6 0 -4.108311 -1.146760 2.062649 48 1 0 -4.629180 -2.092263 2.246294 49 1 0 -3.319729 -1.073899 2.816505 50 1 0 -4.812201 -0.337107 2.246546 51 6 0 -5.061913 0.632567 -0.311690 52 1 0 -5.734157 0.541058 -1.164581 53 1 0 -5.647516 0.618178 0.604118 54 17 0 -4.339750 2.294070 -0.437689 55 7 0 4.097891 5.144433 -0.436294 56 1 0 5.043764 5.248090 -0.087529 57 1 0 4.074879 5.582716 -1.350548 58 1 0 3.500158 5.698458 0.164110 59 1 0 3.287573 2.650499 0.888639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744105 0.1484204 0.1155141 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.7107044107 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000110 0.000032 -0.000227 Rot= 1.000000 0.000077 -0.000025 -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) = -1298.98438772 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16706063D+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 0.000506666 -0.000083565 0.000192863 2 6 0.000307622 -0.000591007 0.000411536 3 6 0.000472283 0.000013032 0.000248928 4 6 0.001553347 0.000433416 -0.000250535 5 6 -0.001323207 -0.000774369 0.000297924 6 6 -0.000410879 -0.000614725 -0.000420140 7 1 -0.000503937 0.000308351 -0.000123407 8 1 -0.000254231 0.000335345 -0.000033702 9 1 -0.000034742 -0.000195107 0.000372856 10 1 0.000053183 -0.000044321 -0.000030786 11 1 0.000052770 -0.000255851 0.000027053 12 1 -0.000403534 0.000252892 0.000025132 13 6 0.000284516 0.000285409 0.000258996 14 1 -0.000095410 -0.000153719 -0.000053584 15 1 0.000084850 -0.000068053 -0.000209386 16 1 -0.000106917 0.000001450 0.000040912 17 6 0.000046972 0.000278564 0.000070295 18 1 0.000036348 -0.000010330 0.000050287 19 1 -0.000141113 -0.000177667 -0.000007271 20 1 -0.000130941 -0.000028080 -0.000182217 21 6 0.000171506 0.000123130 -0.000006058 22 1 -0.000004877 0.000212602 -0.000121788 23 1 -0.000096820 0.000079789 0.000200434 24 1 -0.000256223 -0.000135264 -0.000093060 25 6 -0.000017747 0.000125494 -0.000199863 26 1 0.000011572 -0.000025036 -0.000108458 27 1 0.000017320 -0.000004336 -0.000002073 28 6 0.000264356 0.000040650 0.000369780 29 1 -0.000054666 -0.000039820 0.000005409 30 1 -0.000033851 -0.000051382 -0.000069931 31 6 -0.000421872 0.000170831 -0.000165988 32 1 0.000108773 0.000039891 0.000105905 33 6 -0.000079609 0.000010862 -0.000361501 34 6 -0.000695954 0.000638978 0.000114347 35 1 0.000552347 -0.000266965 -0.000574027 36 1 0.000375249 -0.000172761 0.000493682 37 1 -0.000241922 -0.000086232 -0.000154001 38 6 -0.000007361 0.000246631 -0.000181216 39 1 -0.000006735 0.000089543 0.000077999 40 1 0.000098675 -0.000170573 0.000185683 41 6 0.000028882 -0.000286574 0.000152090 42 1 -0.000003864 -0.000065313 -0.000004026 43 1 -0.000064117 0.000232565 -0.000192368 44 6 -0.000021460 0.000214790 0.000030734 45 6 -0.000348632 0.000209651 0.000011745 46 1 0.000055716 -0.000026873 -0.000018606 47 6 0.000022105 -0.000252107 -0.000697118 48 1 -0.000199700 -0.000523008 0.000112456 49 1 0.000832396 0.000201698 0.000645556 50 1 -0.000534949 0.000440938 -0.000030414 51 6 0.000485425 0.000081125 0.000000030 52 1 0.000008551 -0.000023433 -0.000056658 53 1 -0.000138381 -0.000059126 0.000169133 54 17 -0.000792572 -0.000402879 -0.000088712 55 7 0.000378028 -0.000897609 -0.001437248 56 1 0.000483508 0.000115555 0.000250733 57 1 0.000283152 0.000013167 -0.000161169 58 1 -0.000842356 0.000741877 0.001223658 59 1 0.000692460 0.000547861 -0.000110842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553347 RMS 0.000359038 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 = 0.16957 NET REACTION COORDINATE UP TO THIS POINT = 55.94951 # 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 2.666257 1.149433 -0.520655 2 6 0 1.626826 -0.026033 -0.546079 3 6 0 1.635738 -0.955554 0.689873 4 6 0 1.514539 -0.130546 1.979189 5 6 0 2.601486 0.945525 2.044762 6 6 0 2.525301 1.866709 0.835112 7 1 0 0.666379 0.505554 -0.507216 8 1 0 0.550656 0.385417 2.007399 9 1 0 1.559213 -0.790981 2.853470 10 1 0 2.450957 1.522775 2.962448 11 1 0 3.596667 0.497986 2.136223 12 1 0 1.557569 2.388163 0.852641 13 6 0 2.293486 2.165058 -1.613462 14 1 0 2.881766 3.074854 -1.466823 15 1 0 2.501001 1.792414 -2.620952 16 1 0 1.235356 2.444053 -1.560635 17 6 0 4.120141 0.725932 -0.764584 18 1 0 4.236206 0.180094 -1.705536 19 1 0 4.735343 1.626086 -0.839657 20 1 0 4.544621 0.113891 0.031983 21 6 0 2.844327 -1.892289 0.804555 22 1 0 2.644912 -2.681696 1.535273 23 1 0 3.128690 -2.369522 -0.135579 24 1 0 3.718903 -1.354357 1.163277 25 6 0 1.627444 -0.821264 -1.841747 26 1 0 1.530560 -0.175092 -2.715937 27 1 0 2.541795 -1.404954 -1.973929 28 6 0 0.377964 -1.786850 -1.894911 29 1 0 -0.511970 -1.153750 -1.903749 30 1 0 0.413955 -2.398385 -2.797904 31 6 0 0.271288 -1.920985 0.599491 32 1 0 0.373603 -2.637059 1.420880 33 6 0 0.474154 -2.579053 -0.673397 34 6 0 0.914016 -3.976746 -0.753868 35 1 0 1.545125 -4.179817 -1.623890 36 1 0 1.357668 -4.352599 0.169198 37 1 0 -0.016849 -4.549748 -0.916034 38 6 0 -1.050117 -1.145570 0.746614 39 1 0 -1.103006 -0.776665 1.772813 40 1 0 -1.068209 -0.265263 0.101842 41 6 0 -2.304701 -1.986844 0.461426 42 1 0 -2.286332 -2.356371 -0.571437 43 1 0 -2.327650 -2.865383 1.115743 44 6 0 -3.534349 -1.131265 0.676188 45 6 0 -3.979383 -0.382958 -0.344367 46 1 0 -3.475561 -0.470419 -1.306157 47 6 0 -4.107917 -1.149032 2.062244 48 1 0 -4.595221 -2.110956 2.257129 49 1 0 -3.321278 -1.036897 2.816700 50 1 0 -4.842025 -0.362712 2.235882 51 6 0 -5.063052 0.632756 -0.310806 52 1 0 -5.736422 0.542103 -1.162612 53 1 0 -5.648628 0.616413 0.605904 54 17 0 -4.342761 2.293715 -0.437844 55 7 0 4.101406 5.144351 -0.439570 56 1 0 5.053065 5.247512 -0.102495 57 1 0 4.070178 5.573652 -1.357949 58 1 0 3.511448 5.708131 0.166478 59 1 0 3.290131 2.649920 0.888230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744623 0.1483263 0.1154676 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.6076676468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000109 0.000022 -0.000073 Rot= 1.000000 0.000027 -0.000022 -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) = -1298.98440278 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17069764D+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 -0.000448056 0.000286861 -0.000012967 2 6 -0.000498802 0.000361061 -0.000551517 3 6 -0.000103959 0.000203227 -0.000233131 4 6 -0.001660851 -0.000605618 0.000369140 5 6 0.001409818 0.000531263 0.000042787 6 6 0.000559320 0.000763505 0.000415570 7 1 0.000457239 -0.000303420 0.000078205 8 1 0.000258579 -0.000315769 -0.000002923 9 1 0.000027321 0.000318924 -0.000498463 10 1 0.000027907 0.000009898 -0.000037474 11 1 -0.000190604 0.000214753 -0.000033042 12 1 0.000535694 -0.000262841 -0.000045739 13 6 -0.000437597 -0.000302681 -0.000077539 14 1 0.000275988 0.000364657 0.000144785 15 1 0.000178766 0.000034329 0.000071238 16 1 0.000017579 -0.000206439 -0.000066299 17 6 0.000242319 -0.000201317 -0.000005365 18 1 0.000037730 0.000039519 -0.000022384 19 1 0.000232216 0.000082417 -0.000071121 20 1 -0.000170941 -0.000031857 0.000073574 21 6 -0.000433320 -0.000360244 0.000010849 22 1 0.000047801 -0.000076918 0.000106926 23 1 0.000071995 -0.000117729 -0.000163997 24 1 0.000245388 0.000235634 0.000092354 25 6 -0.000085127 -0.000051690 0.000144487 26 1 0.000045155 0.000001164 0.000109306 27 1 0.000000843 -0.000009306 -0.000004773 28 6 -0.000098658 0.000006302 -0.000344013 29 1 0.000079871 0.000027041 0.000018437 30 1 0.000035629 0.000108918 0.000143253 31 6 0.000208932 -0.000200327 0.000638016 32 1 -0.000039676 0.000112297 -0.000139856 33 6 0.000170509 -0.000135427 -0.000116816 34 6 0.000634916 -0.000510067 -0.000135075 35 1 -0.000401689 0.000230055 0.000701653 36 1 -0.000348736 0.000296355 -0.000602297 37 1 0.000063088 0.000091138 0.000056457 38 6 0.000183043 -0.000117711 0.000286631 39 1 0.000034326 -0.000051030 -0.000106625 40 1 -0.000063526 0.000257641 -0.000228273 41 6 0.000048430 0.000342786 -0.000309038 42 1 0.000015377 0.000053362 0.000052997 43 1 0.000125142 -0.000320776 0.000287623 44 6 -0.000068581 -0.000043675 0.000190850 45 6 -0.000301370 0.000194989 -0.000028227 46 1 0.000067417 0.000005119 -0.000066787 47 6 0.000074426 0.000159812 0.000240411 48 1 0.000134590 -0.000035879 0.000121283 49 1 -0.000231354 -0.000048455 -0.000322264 50 1 0.000108600 -0.000140296 -0.000082216 51 6 -0.000150580 -0.000044685 0.000406233 52 1 -0.000059427 -0.000189672 -0.000208754 53 1 0.000180114 0.000107270 -0.000243469 54 17 -0.000619128 -0.000082157 0.000013145 55 7 -0.000389214 0.000830745 0.001117241 56 1 -0.000640826 0.000038871 -0.000109264 57 1 0.000088532 0.000231029 0.000060870 58 1 0.001280457 -0.001131155 -0.001203725 59 1 -0.000763037 -0.000643799 0.000079110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660851 RMS 0.000360036 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 = 0.17538 NET REACTION COORDINATE UP TO THIS POINT = 56.12489 # 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 2.666387 1.150471 -0.520614 2 6 0 1.626986 -0.025252 -0.547243 3 6 0 1.634370 -0.954926 0.688908 4 6 0 1.511838 -0.130468 1.978551 5 6 0 2.605303 0.945742 2.045336 6 6 0 2.528555 1.866459 0.836620 7 1 0 0.668031 0.504723 -0.506948 8 1 0 0.549422 0.385276 2.007202 9 1 0 1.557916 -0.790519 2.850905 10 1 0 2.453209 1.522617 2.962843 11 1 0 3.599440 0.498422 2.137287 12 1 0 1.561754 2.387403 0.854632 13 6 0 2.293869 2.166138 -1.612626 14 1 0 2.882691 3.077036 -1.463415 15 1 0 2.505160 1.795504 -2.619569 16 1 0 1.235577 2.442506 -1.561988 17 6 0 4.120999 0.725342 -0.765088 18 1 0 4.237101 0.184176 -1.708824 19 1 0 4.738879 1.625598 -0.836786 20 1 0 4.543902 0.109098 0.030076 21 6 0 2.842879 -1.893472 0.805426 22 1 0 2.643780 -2.682045 1.537641 23 1 0 3.128380 -2.372461 -0.134287 24 1 0 3.718306 -1.354396 1.163477 25 6 0 1.628083 -0.821565 -1.841395 26 1 0 1.532703 -0.175679 -2.715840 27 1 0 2.542171 -1.405938 -1.972167 28 6 0 0.377758 -1.786383 -1.895225 29 1 0 -0.511171 -1.152046 -1.903409 30 1 0 0.413927 -2.397426 -2.798145 31 6 0 0.272651 -1.920888 0.599952 32 1 0 0.372843 -2.637844 1.420332 33 6 0 0.474167 -2.579285 -0.673702 34 6 0 0.914059 -3.977028 -0.754489 35 1 0 1.543061 -4.179233 -1.623324 36 1 0 1.356639 -4.351866 0.167124 37 1 0 -0.017756 -4.549524 -0.914390 38 6 0 -1.048549 -1.144911 0.746599 39 1 0 -1.100941 -0.776556 1.772669 40 1 0 -1.067800 -0.264140 0.100798 41 6 0 -2.303561 -1.985458 0.461860 42 1 0 -2.285928 -2.354182 -0.571132 43 1 0 -2.324047 -2.865346 1.116733 44 6 0 -3.535181 -1.131536 0.677117 45 6 0 -3.981065 -0.383024 -0.343143 46 1 0 -3.475273 -0.468654 -1.304584 47 6 0 -4.107622 -1.149738 2.063250 48 1 0 -4.561663 -2.125226 2.271880 49 1 0 -3.324724 -1.001481 2.814548 50 1 0 -4.867810 -0.386493 2.226587 51 6 0 -5.065632 0.631787 -0.311139 52 1 0 -5.738458 0.536734 -1.164829 53 1 0 -5.651597 0.617531 0.604376 54 17 0 -4.346431 2.293325 -0.438891 55 7 0 4.105653 5.144714 -0.442654 56 1 0 5.052277 5.228597 -0.093973 57 1 0 4.084224 5.605453 -1.344004 58 1 0 3.511908 5.687811 0.172181 59 1 0 3.290919 2.648628 0.890312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744523 0.1482086 0.1154006 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.3765488809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000197 -0.000050 0.000205 Rot= 1.000000 -0.000028 0.000012 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) = -1298.98443265 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16457257D+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 0.000565049 -0.000307713 0.000128462 2 6 0.000396248 -0.000333818 0.000313218 3 6 0.000527239 -0.000408030 0.000310469 4 6 0.001409305 0.000564557 -0.000357458 5 6 -0.001216482 -0.000550798 0.000075005 6 6 -0.000443192 -0.000261888 -0.000228126 7 1 -0.000636366 0.000387409 -0.000112639 8 1 -0.000230851 0.000325944 0.000005155 9 1 -0.000071452 -0.000315498 0.000381584 10 1 0.000083209 0.000050462 0.000058280 11 1 0.000137939 -0.000315231 0.000005233 12 1 -0.000105884 0.000068481 0.000075321 13 6 0.000631856 0.000604221 0.000294992 14 1 -0.000404475 -0.000237793 -0.000059902 15 1 0.000143007 -0.000139971 -0.000209228 16 1 -0.000290013 0.000040552 -0.000035499 17 6 0.000435513 0.000449549 0.000111456 18 1 0.000005274 -0.000076401 0.000098194 19 1 -0.000345550 -0.000571682 0.000067111 20 1 -0.000342152 0.000236756 -0.000355421 21 6 0.000202238 0.000221589 -0.000007086 22 1 -0.000019401 0.000146884 -0.000058273 23 1 -0.000140331 0.000112566 0.000187161 24 1 -0.000275235 -0.000173474 -0.000103041 25 6 -0.000026367 -0.000012980 -0.000180092 26 1 0.000020289 -0.000015093 -0.000036694 27 1 0.000013325 0.000005619 -0.000016203 28 6 0.000146694 0.000020190 0.000126353 29 1 -0.000009555 -0.000034234 -0.000019664 30 1 -0.000024667 0.000018312 -0.000038557 31 6 -0.000450217 -0.000045836 -0.000339066 32 1 0.000166526 0.000095929 0.000109001 33 6 0.000154173 0.000176194 -0.000130708 34 6 -0.001003097 0.000309911 0.000029973 35 1 0.000415984 -0.000161934 -0.000480576 36 1 0.000312057 -0.000159928 0.000503003 37 1 0.000163654 0.000131113 -0.000071234 38 6 -0.000185787 0.000331548 -0.000240562 39 1 -0.000016275 0.000090349 0.000039160 40 1 0.000135018 -0.000210654 0.000231958 41 6 -0.000117333 -0.000221363 0.000315079 42 1 0.000041966 -0.000053440 -0.000013762 43 1 -0.000067427 0.000337361 -0.000274731 44 6 0.000140924 -0.000060627 0.000066097 45 6 0.000143088 0.000050227 -0.000117071 46 1 -0.000136505 -0.000019298 0.000151474 47 6 -0.000199227 -0.000228009 0.000021690 48 1 0.000101140 0.000173162 0.000033853 49 1 0.000027137 0.000046592 0.000054368 50 1 0.000159142 -0.000106826 -0.000012974 51 6 -0.000370399 -0.000191900 -0.000760718 52 1 0.000492003 0.000205044 0.000569557 53 1 -0.000123527 -0.000048386 0.000193164 54 17 -0.000709171 -0.000223039 -0.000119449 55 7 -0.000914820 -0.001426992 -0.000526122 56 1 0.001245668 0.000392421 0.000707768 57 1 0.000325482 0.000506151 -0.001477252 58 1 -0.000343430 0.000473575 0.001182830 59 1 0.000478042 0.000340168 -0.000064862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477252 RMS 0.000376907 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 = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 56.29992 # 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 2.667945 1.149178 -0.520678 2 6 0 1.628004 -0.025155 -0.546294 3 6 0 1.635812 -0.955427 0.690079 4 6 0 1.514799 -0.128941 1.978782 5 6 0 2.604680 0.945167 2.044562 6 6 0 2.529356 1.866185 0.835792 7 1 0 0.667780 0.506776 -0.508005 8 1 0 0.551984 0.389089 2.006753 9 1 0 1.557671 -0.790010 2.853152 10 1 0 2.457010 1.522416 2.962835 11 1 0 3.598951 0.494618 2.134521 12 1 0 1.563974 2.391726 0.854504 13 6 0 2.296560 2.166306 -1.613313 14 1 0 2.866076 3.084681 -1.451548 15 1 0 2.529516 1.804112 -2.618721 16 1 0 1.232440 2.427024 -1.579940 17 6 0 4.121687 0.724314 -0.765609 18 1 0 4.235640 0.176913 -1.705987 19 1 0 4.737935 1.623305 -0.843394 20 1 0 4.545455 0.112675 0.031316 21 6 0 2.843273 -1.893248 0.805263 22 1 0 2.642826 -2.681160 1.537508 23 1 0 3.126406 -2.372357 -0.134321 24 1 0 3.718807 -1.356215 1.162743 25 6 0 1.628629 -0.821114 -1.841574 26 1 0 1.534020 -0.174464 -2.715690 27 1 0 2.542362 -1.405987 -1.972465 28 6 0 0.378147 -1.785619 -1.895754 29 1 0 -0.510727 -1.151267 -1.905401 30 1 0 0.414307 -2.397462 -2.798580 31 6 0 0.270779 -1.919937 0.599097 32 1 0 0.372599 -2.635764 1.420871 33 6 0 0.473738 -2.577653 -0.673620 34 6 0 0.912242 -3.975682 -0.753212 35 1 0 1.539737 -4.180447 -1.625041 36 1 0 1.359197 -4.349214 0.169292 37 1 0 -0.019303 -4.548416 -0.909986 38 6 0 -1.049801 -1.143447 0.745772 39 1 0 -1.101370 -0.773055 1.771483 40 1 0 -1.067614 -0.263947 0.099617 41 6 0 -2.304286 -1.984678 0.462086 42 1 0 -2.286434 -2.354109 -0.570835 43 1 0 -2.325247 -2.863353 1.116734 44 6 0 -3.535025 -1.131533 0.677456 45 6 0 -3.981246 -0.383833 -0.343362 46 1 0 -3.477416 -0.471111 -1.304753 47 6 0 -4.106189 -1.149773 2.064314 48 1 0 -4.535155 -2.132104 2.283987 49 1 0 -3.328249 -0.972681 2.813447 50 1 0 -4.883954 -0.405086 2.221030 51 6 0 -5.067871 0.629519 -0.312083 52 1 0 -5.737408 0.539542 -1.164215 53 1 0 -5.654646 0.613604 0.603679 54 17 0 -4.349990 2.292476 -0.438915 55 7 0 4.107914 5.144256 -0.443888 56 1 0 5.057528 5.206130 -0.088826 57 1 0 4.092496 5.638788 -1.331142 58 1 0 3.515589 5.671537 0.193341 59 1 0 3.297591 2.645902 0.888871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2745637 0.1481055 0.1153619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.2911091400 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000191 0.000032 0.000169 Rot= 1.000000 -0.000022 0.000007 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) = -1298.98442356 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16956295D+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 -0.000225661 0.000623153 -0.000166593 2 6 -0.000569052 -0.000171305 -0.000322981 3 6 -0.000229688 0.000748320 -0.000451278 4 6 -0.001336770 -0.000825856 0.000669307 5 6 0.001238445 -0.000076629 0.000341103 6 6 0.000658379 0.000867000 0.000076785 7 1 0.000460091 -0.000312132 0.000134291 8 1 0.000278533 -0.000358788 -0.000080343 9 1 0.000035668 0.000556845 -0.000598588 10 1 -0.000041659 -0.000084718 -0.000074681 11 1 -0.000357686 0.000316175 -0.000031924 12 1 0.000454116 -0.000296854 -0.000105793 13 6 -0.000988489 -0.000618878 -0.000026463 14 1 0.000756451 0.000823923 0.000140418 15 1 0.000070364 -0.000184699 -0.000156673 16 1 0.000326146 -0.000268063 0.000139031 17 6 -0.000104399 -0.000278532 -0.000094311 18 1 0.000052378 0.000055984 0.000041992 19 1 0.000244412 0.000209208 -0.000049965 20 1 -0.000005221 -0.000095226 0.000187539 21 6 -0.000457532 -0.000411877 0.000111773 22 1 0.000106580 -0.000056606 0.000037770 23 1 0.000063491 -0.000101630 -0.000133382 24 1 0.000290208 0.000267947 0.000099405 25 6 0.000006543 0.000089460 0.000096502 26 1 0.000010196 0.000002214 0.000035788 27 1 0.000032202 0.000005609 -0.000027610 28 6 0.000098091 -0.000008767 -0.000112851 29 1 -0.000021973 0.000003326 0.000048375 30 1 0.000028915 0.000134152 0.000181474 31 6 0.000330786 0.000087198 0.000780617 32 1 -0.000077917 0.000098152 -0.000214511 33 6 -0.000052083 -0.000117356 -0.000429086 34 6 0.000797141 -0.000365480 -0.000010941 35 1 -0.000268127 0.000131102 0.000589610 36 1 -0.000361106 0.000232441 -0.000658836 37 1 -0.000112208 -0.000006977 0.000028399 38 6 0.000273364 0.000134497 0.000263195 39 1 -0.000022200 -0.000076060 -0.000117809 40 1 -0.000049386 0.000190104 -0.000154950 41 6 0.000240231 0.000078014 -0.000174633 42 1 0.000022142 0.000007870 0.000068095 43 1 0.000079466 -0.000209837 0.000145863 44 6 -0.000431154 0.000165172 0.000056264 45 6 -0.000792872 0.000101661 0.000296699 46 1 0.000206638 -0.000005758 -0.000271914 47 6 0.000379636 0.000329145 -0.000546418 48 1 -0.000303661 -0.000879868 0.000145162 49 1 0.000558421 -0.000006619 0.000345206 50 1 -0.000530528 0.000585253 -0.000041290 51 6 0.001169562 0.000315230 0.001395427 52 1 -0.000955069 -0.000510275 -0.001262697 53 1 0.000132777 0.000039986 -0.000183255 54 17 -0.000625807 -0.000214938 0.000102558 55 7 -0.000682345 0.001537224 0.000644598 56 1 -0.001512449 0.000427382 -0.000475119 57 1 0.000387252 -0.000695067 0.001313478 58 1 0.002076911 -0.001343788 -0.001567967 59 1 -0.000750493 -0.000581162 0.000026139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076911 RMS 0.000500693 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 = 0.17533 NET REACTION COORDINATE UP TO THIS POINT = 56.47525 # 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 2.668801 1.150671 -0.521838 2 6 0 1.628493 -0.025484 -0.546996 3 6 0 1.635391 -0.954003 0.688889 4 6 0 1.513433 -0.129890 1.978652 5 6 0 2.606527 0.943942 2.045096 6 6 0 2.532087 1.865954 0.835754 7 1 0 0.669626 0.506185 -0.507438 8 1 0 0.551351 0.387007 2.005878 9 1 0 1.558235 -0.788651 2.851640 10 1 0 2.457413 1.521572 2.962757 11 1 0 3.599756 0.494439 2.135551 12 1 0 1.567288 2.389066 0.853558 13 6 0 2.296538 2.166627 -1.613899 14 1 0 2.867332 3.087184 -1.449770 15 1 0 2.533874 1.804528 -2.618787 16 1 0 1.233179 2.422509 -1.581272 17 6 0 4.122422 0.724166 -0.767027 18 1 0 4.237025 0.175294 -1.706236 19 1 0 4.740064 1.622740 -0.846941 20 1 0 4.545119 0.113579 0.031393 21 6 0 2.843438 -1.892905 0.806086 22 1 0 2.644406 -2.680596 1.539151 23 1 0 3.127716 -2.373073 -0.133244 24 1 0 3.719521 -1.354156 1.163019 25 6 0 1.629895 -0.821085 -1.841523 26 1 0 1.535645 -0.174616 -2.715939 27 1 0 2.543632 -1.406288 -1.972213 28 6 0 0.378852 -1.785103 -1.895405 29 1 0 -0.509888 -1.150252 -1.904279 30 1 0 0.414729 -2.396236 -2.798204 31 6 0 0.272834 -1.917697 0.599503 32 1 0 0.372190 -2.634657 1.419952 33 6 0 0.473810 -2.577472 -0.674109 34 6 0 0.911881 -3.976175 -0.753383 35 1 0 1.538915 -4.181871 -1.623426 36 1 0 1.356419 -4.349454 0.168018 37 1 0 -0.021028 -4.547963 -0.909455 38 6 0 -1.048327 -1.141155 0.746096 39 1 0 -1.100964 -0.771911 1.771844 40 1 0 -1.067218 -0.261063 0.099917 41 6 0 -2.303014 -1.983295 0.462395 42 1 0 -2.285485 -2.352258 -0.570639 43 1 0 -2.322656 -2.863129 1.116123 44 6 0 -3.537503 -1.131983 0.678144 45 6 0 -3.984598 -0.384062 -0.341820 46 1 0 -3.478710 -0.469681 -1.303351 47 6 0 -4.106663 -1.150124 2.065226 48 1 0 -4.501416 -2.148166 2.298668 49 1 0 -3.331740 -0.935253 2.812431 50 1 0 -4.912843 -0.428619 2.210622 51 6 0 -5.069340 0.629504 -0.311196 52 1 0 -5.742198 0.530150 -1.166191 53 1 0 -5.656560 0.614493 0.603830 54 17 0 -4.354304 2.291422 -0.440111 55 7 0 4.112879 5.143049 -0.443283 56 1 0 5.056458 5.197906 -0.080618 57 1 0 4.109703 5.649307 -1.320582 58 1 0 3.520632 5.661704 0.193325 59 1 0 3.297181 2.645121 0.889646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2746446 0.1479571 0.1152929 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2124.1165628327 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000210 -0.000076 0.000117 Rot= 1.000000 0.000005 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) = -1298.98442390 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16767039D+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 0.000247856 -0.000589664 0.000192278 2 6 0.000421280 0.000584417 -0.000089470 3 6 0.000438459 -0.000675231 0.000506552 4 6 0.000560899 0.000703602 -0.000615138 5 6 -0.000436819 0.000348856 -0.000276777 6 6 -0.000172244 -0.000894857 0.000105567 7 1 -0.000260975 0.000085966 -0.000079432 8 1 -0.000175243 0.000234820 0.000087821 9 1 -0.000093858 -0.000551196 0.000436183 10 1 0.000021021 -0.000022106 -0.000000301 11 1 0.000241396 -0.000217439 0.000076656 12 1 -0.000485339 0.000322986 0.000108143 13 6 0.001366258 0.000423179 0.000051728 14 1 -0.000462966 -0.000507797 -0.000266793 15 1 -0.000144950 -0.000001082 0.000043541 16 1 -0.000713875 0.000326462 0.000009348 17 6 0.000045579 0.000141606 0.000022050 18 1 -0.000063184 -0.000051176 -0.000071830 19 1 -0.000001150 -0.000055160 0.000076972 20 1 0.000048060 -0.000032853 0.000108015 21 6 0.000163950 0.000120753 -0.000105414 22 1 -0.000058898 0.000111024 -0.000018996 23 1 -0.000061300 0.000064354 0.000123618 24 1 -0.000287593 -0.000158867 -0.000143802 25 6 -0.000034897 -0.000019432 -0.000126928 26 1 -0.000012427 -0.000045762 0.000081672 27 1 -0.000077300 0.000049398 0.000020416 28 6 -0.000050871 0.000119504 -0.000245738 29 1 0.000088256 -0.000030696 0.000000443 30 1 -0.000007433 -0.000021794 -0.000076101 31 6 -0.000436733 -0.000337376 -0.000326947 32 1 0.000134014 0.000063477 0.000135282 33 6 0.000248856 0.000028747 0.000229403 34 6 -0.000827381 0.000349891 -0.000161611 35 1 0.000211281 -0.000005187 -0.000242392 36 1 0.000255941 -0.000152847 0.000492384 37 1 0.000160067 0.000144311 -0.000050149 38 6 -0.000255134 -0.000028132 -0.000131401 39 1 0.000060336 0.000021711 0.000026848 40 1 0.000028446 -0.000072146 0.000054092 41 6 -0.000348958 0.000415916 -0.000022615 42 1 0.000031914 0.000042145 0.000000024 43 1 0.000063897 0.000039388 0.000080420 44 6 0.000737065 -0.000311993 0.000129011 45 6 0.000556697 -0.000148187 -0.000356947 46 1 -0.000133138 -0.000025272 0.000215527 47 6 -0.000736814 -0.000413737 0.001299946 48 1 0.000515644 0.001753207 -0.000206365 49 1 -0.001107541 -0.000347638 -0.000899638 50 1 0.001291655 -0.001100150 -0.000015938 51 6 -0.001670274 -0.000517554 -0.001318231 52 1 0.001002610 0.000499878 0.001261807 53 1 -0.000016424 0.000034442 0.000052911 54 17 -0.000578625 -0.000052101 -0.000149422 55 7 -0.000356831 -0.001379392 -0.000687639 56 1 0.001325594 0.000167217 0.000723766 57 1 -0.000044484 0.000389003 -0.001135135 58 1 -0.000672044 0.000732170 0.001021142 59 1 0.000518670 0.000448393 0.000047582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753207 RMS 0.000476179 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 = 0.16554 NET REACTION COORDINATE UP TO THIS POINT = 56.64079 # 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 2.671542 1.149961 -0.520451 2 6 0 1.630292 -0.023608 -0.547117 3 6 0 1.635859 -0.954124 0.689033 4 6 0 1.514122 -0.128611 1.978114 5 6 0 2.607875 0.944487 2.045551 6 6 0 2.534340 1.865790 0.836900 7 1 0 0.671398 0.508281 -0.508067 8 1 0 0.552424 0.389859 2.005231 9 1 0 1.556535 -0.789375 2.851483 10 1 0 2.458446 1.521043 2.963647 11 1 0 3.601003 0.493594 2.137198 12 1 0 1.569844 2.391897 0.854991 13 6 0 2.301765 2.166619 -1.613704 14 1 0 2.872805 3.085384 -1.451779 15 1 0 2.536993 1.803323 -2.618393 16 1 0 1.237739 2.426246 -1.581510 17 6 0 4.125318 0.722907 -0.764136 18 1 0 4.239705 0.171423 -1.702000 19 1 0 4.743542 1.621107 -0.846151 20 1 0 4.547978 0.114532 0.036373 21 6 0 2.842742 -1.893629 0.805382 22 1 0 2.642992 -2.680225 1.539413 23 1 0 3.125623 -2.374642 -0.133568 24 1 0 3.719377 -1.355807 1.160898 25 6 0 1.630577 -0.819578 -1.841862 26 1 0 1.537123 -0.173062 -2.716039 27 1 0 2.543755 -1.405365 -1.972216 28 6 0 0.379037 -1.782841 -1.896483 29 1 0 -0.509047 -1.147399 -1.905199 30 1 0 0.414833 -2.393845 -2.799504 31 6 0 0.271508 -1.917273 0.598636 32 1 0 0.371270 -2.633954 1.419553 33 6 0 0.473438 -2.575572 -0.674580 34 6 0 0.910178 -3.974220 -0.754601 35 1 0 1.540244 -4.178570 -1.623469 36 1 0 1.352514 -4.349592 0.168123 37 1 0 -0.021990 -4.545011 -0.915679 38 6 0 -1.048268 -1.139847 0.745477 39 1 0 -1.099242 -0.769893 1.770951 40 1 0 -1.066654 -0.260520 0.098453 41 6 0 -2.302595 -1.981198 0.463071 42 1 0 -2.285540 -2.350359 -0.569934 43 1 0 -2.320711 -2.860655 1.117925 44 6 0 -3.535612 -1.130966 0.679466 45 6 0 -3.986797 -0.386108 -0.342031 46 1 0 -3.483033 -0.473152 -1.303899 47 6 0 -4.103192 -1.148063 2.067576 48 1 0 -4.501736 -2.140664 2.301707 49 1 0 -3.328681 -0.937437 2.812529 50 1 0 -4.903231 -0.424799 2.215152 51 6 0 -5.075704 0.624628 -0.311861 52 1 0 -5.745968 0.528319 -1.164887 53 1 0 -5.662024 0.609643 0.603707 54 17 0 -4.362946 2.289071 -0.440940 55 7 0 4.120517 5.140883 -0.444052 56 1 0 5.071322 5.194547 -0.095332 57 1 0 4.104014 5.640340 -1.326318 58 1 0 3.538422 5.667928 0.198990 59 1 0 3.301849 2.644297 0.891319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2748480 0.1477103 0.1151940 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.8521871482 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000341 0.000085 -0.000017 Rot= 1.000000 0.000038 -0.000021 0.000027 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) = -1298.98448386 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16642242D+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 0.000272014 0.000210515 -0.000078931 2 6 -0.000044239 -0.000449377 0.000084292 3 6 0.000183204 0.000240087 -0.000095675 4 6 0.000203828 -0.000156174 0.000179781 5 6 -0.000172529 -0.000429367 0.000107498 6 6 0.000071141 0.000380463 -0.000092280 7 1 -0.000158354 0.000115988 0.000021102 8 1 0.000005047 0.000031652 -0.000015990 9 1 -0.000027972 0.000146488 -0.000125123 10 1 0.000003187 0.000098385 0.000039555 11 1 -0.000052996 -0.000030279 -0.000028338 12 1 0.000142967 -0.000115350 -0.000002595 13 6 -0.000230243 -0.000171856 0.000087500 14 1 0.000220232 0.000279868 0.000059942 15 1 -0.000051424 -0.000123299 -0.000068171 16 1 0.000161644 -0.000042585 0.000058992 17 6 0.000152250 0.000008916 0.000059583 18 1 -0.000011925 -0.000017078 0.000026490 19 1 -0.000132519 -0.000131196 0.000073408 20 1 -0.000032580 0.000019048 -0.000054673 21 6 -0.000062284 -0.000013961 0.000121898 22 1 0.000025329 0.000047588 -0.000031639 23 1 -0.000039065 -0.000035682 -0.000040678 24 1 -0.000043226 0.000009149 -0.000005664 25 6 -0.000004672 0.000015536 -0.000023491 26 1 -0.000011705 0.000039531 -0.000051705 27 1 0.000044135 -0.000018350 -0.000032486 28 6 0.000179535 0.000087473 0.000162856 29 1 -0.000043504 -0.000000735 -0.000024809 30 1 -0.000010146 0.000004082 0.000023496 31 6 0.000095096 -0.000048002 0.000141578 32 1 0.000064115 0.000070002 -0.000027644 33 6 -0.000022280 0.000044326 -0.000356138 34 6 0.000049593 -0.000003313 0.000018734 35 1 0.000043235 0.000022448 0.000033610 36 1 -0.000052590 0.000024490 -0.000059965 37 1 -0.000039670 0.000023678 -0.000010687 38 6 0.000060169 0.000303912 -0.000099594 39 1 -0.000026027 0.000081937 0.000069690 40 1 0.000017174 0.000044249 0.000047838 41 6 0.000050076 -0.000266949 -0.000001963 42 1 0.000036411 -0.000031653 0.000047400 43 1 -0.000036907 0.000121384 -0.000133444 44 6 -0.000527270 0.000366042 -0.000350708 45 6 -0.000051224 -0.000311184 0.000552944 46 1 0.000036374 -0.000015973 -0.000100169 47 6 0.000234913 0.000124013 -0.000252913 48 1 -0.000172357 -0.000355963 0.000023328 49 1 0.000230734 -0.000017905 0.000160968 50 1 -0.000263767 0.000350388 0.000065677 51 6 0.000528994 0.000000711 0.000436479 52 1 -0.000308506 -0.000125734 -0.000395651 53 1 -0.000042684 -0.000082606 0.000044050 54 17 -0.000618296 -0.000197125 -0.000047328 55 7 -0.000447477 -0.000023866 0.000453537 56 1 -0.000170658 0.000293232 0.000025025 57 1 0.000197467 0.000024785 -0.000234187 58 1 0.000690651 -0.000371716 -0.000331884 59 1 -0.000090418 -0.000043090 -0.000052727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690651 RMS 0.000183613 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 = 0.16811 NET REACTION COORDINATE UP TO THIS POINT = 56.80891 # 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 2.673401 1.150018 -0.520082 2 6 0 1.630762 -0.024020 -0.546318 3 6 0 1.636217 -0.953113 0.689036 4 6 0 1.514645 -0.128826 1.978719 5 6 0 2.607836 0.943736 2.046044 6 6 0 2.536008 1.866686 0.836827 7 1 0 0.672405 0.510223 -0.507216 8 1 0 0.552959 0.389648 2.005563 9 1 0 1.557615 -0.787685 2.851781 10 1 0 2.458333 1.522115 2.963534 11 1 0 3.600679 0.493199 2.137921 12 1 0 1.571650 2.390643 0.854550 13 6 0 2.303453 2.166933 -1.612351 14 1 0 2.889684 3.079407 -1.458334 15 1 0 2.521160 1.797535 -2.618715 16 1 0 1.245004 2.439715 -1.566397 17 6 0 4.126786 0.722057 -0.763081 18 1 0 4.242222 0.172686 -1.701850 19 1 0 4.743469 1.620597 -0.841730 20 1 0 4.549796 0.113026 0.036198 21 6 0 2.842438 -1.893907 0.805526 22 1 0 2.641675 -2.680182 1.539432 23 1 0 3.123883 -2.375844 -0.133900 24 1 0 3.720125 -1.357073 1.160307 25 6 0 1.631332 -0.818713 -1.841746 26 1 0 1.537089 -0.171387 -2.715647 27 1 0 2.544653 -1.404472 -1.973293 28 6 0 0.379731 -1.781332 -1.896266 29 1 0 -0.508756 -1.145906 -1.905771 30 1 0 0.415088 -2.392227 -2.799499 31 6 0 0.271968 -1.915136 0.598376 32 1 0 0.371112 -2.632354 1.418766 33 6 0 0.473100 -2.574308 -0.675426 34 6 0 0.910114 -3.973167 -0.755669 35 1 0 1.543431 -4.175075 -1.622584 36 1 0 1.347871 -4.350360 0.167713 37 1 0 -0.022004 -4.543222 -0.922403 38 6 0 -1.048765 -1.137735 0.744956 39 1 0 -1.100694 -0.766614 1.770343 40 1 0 -1.067710 -0.258626 0.097851 41 6 0 -2.303129 -1.981815 0.462637 42 1 0 -2.285579 -2.351437 -0.570272 43 1 0 -2.322021 -2.860951 1.116360 44 6 0 -3.538254 -1.131451 0.679074 45 6 0 -3.987819 -0.387476 -0.341347 46 1 0 -3.486626 -0.476026 -1.304502 47 6 0 -4.103278 -1.147113 2.067930 48 1 0 -4.533695 -2.130613 2.289345 49 1 0 -3.321333 -0.973057 2.814522 50 1 0 -4.880217 -0.399996 2.227305 51 6 0 -5.075837 0.622766 -0.310261 52 1 0 -5.750150 0.520359 -1.163956 53 1 0 -5.662652 0.604807 0.605619 54 17 0 -4.366764 2.287441 -0.441428 55 7 0 4.125684 5.140077 -0.443743 56 1 0 5.081039 5.212444 -0.113902 57 1 0 4.091445 5.610365 -1.341413 58 1 0 3.550541 5.682549 0.189609 59 1 0 3.302068 2.645546 0.891068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749936 0.1475770 0.1151382 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.7629750404 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000069 0.000033 -0.000184 Rot= 1.000000 0.000045 -0.000028 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) = -1298.98448776 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16399826D+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 -0.000045437 -0.000267004 0.000217087 2 6 0.000161823 0.000863902 -0.000296729 3 6 0.000152660 -0.000432137 0.000294135 4 6 0.000013728 0.000625895 -0.000579669 5 6 0.000106203 0.000775506 -0.000098735 6 6 0.000057222 -0.001032084 0.000255629 7 1 0.000115388 -0.000212536 -0.000048041 8 1 -0.000025517 0.000041097 0.000026042 9 1 -0.000050826 -0.000528424 0.000424525 10 1 0.000048686 -0.000184003 -0.000118135 11 1 0.000169417 -0.000138149 0.000054494 12 1 -0.000459210 0.000304824 0.000007082 13 6 0.001434776 0.000350974 0.000267258 14 1 -0.000565761 -0.000555138 -0.000192114 15 1 0.000073026 0.000017875 -0.000079277 16 1 -0.000859683 0.000252023 -0.000041869 17 6 -0.000148431 0.000031259 -0.000048562 18 1 0.000009135 -0.000044501 -0.000087012 19 1 0.000330958 0.000237576 -0.000090869 20 1 -0.000094809 -0.000184907 0.000165175 21 6 -0.000006582 -0.000031696 -0.000249074 22 1 0.000038054 0.000024697 0.000042827 23 1 -0.000043871 0.000105853 0.000213196 24 1 -0.000127475 -0.000037934 -0.000026091 25 6 -0.000033689 0.000083782 -0.000076760 26 1 0.000024414 -0.000125264 0.000162458 27 1 -0.000098647 0.000064164 0.000041880 28 6 -0.000240153 0.000083942 -0.000504513 29 1 0.000160802 -0.000053546 0.000054337 30 1 0.000029905 0.000023924 0.000032696 31 6 -0.000321849 -0.000292305 -0.000144962 32 1 0.000041326 0.000077279 0.000058451 33 6 0.000191137 0.000016547 0.000467314 34 6 -0.000618580 0.000275746 -0.000286978 35 1 0.000112848 -0.000082861 -0.000021791 36 1 0.000167035 -0.000090025 0.000258913 37 1 0.000193380 0.000114993 -0.000002617 38 6 -0.000291346 -0.000355575 0.000066705 39 1 0.000019021 -0.000102163 -0.000110761 40 1 -0.000043596 0.000013350 -0.000092413 41 6 -0.000342309 0.000807161 -0.000221504 42 1 0.000016125 0.000100575 0.000050594 43 1 0.000160993 -0.000249530 0.000347376 44 6 0.001587984 -0.000817628 0.000797759 45 6 -0.000397462 0.000510881 -0.000903201 46 1 0.000157392 -0.000015063 0.000016697 47 6 -0.000616310 -0.000363768 0.000140640 48 1 0.000061611 0.000284105 -0.000012497 49 1 0.000193610 0.000076677 0.000026913 50 1 0.000203226 -0.000105479 -0.000067884 51 6 -0.001900877 -0.000517145 -0.001070685 52 1 0.001144554 0.000517078 0.001284157 53 1 0.000238107 0.000198758 -0.000175648 54 17 -0.000690201 -0.000228476 -0.000102961 55 7 -0.000078800 -0.000798211 -0.001121538 56 1 0.000499243 0.000255437 0.000453223 57 1 0.000117899 0.000045472 -0.000253425 58 1 -0.000233968 0.000432851 0.000808529 59 1 0.000303700 0.000231350 0.000090221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900877 RMS 0.000411912 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 = 0.18480 NET REACTION COORDINATE UP TO THIS POINT = 56.99371 # 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 2.674271 1.150190 -0.517979 2 6 0 1.631867 -0.022502 -0.546673 3 6 0 1.636416 -0.953217 0.689243 4 6 0 1.515444 -0.128224 1.978611 5 6 0 2.610306 0.943853 2.047563 6 6 0 2.537718 1.865735 0.839559 7 1 0 0.673412 0.510035 -0.507725 8 1 0 0.553987 0.391077 2.005461 9 1 0 1.556457 -0.790270 2.851802 10 1 0 2.461168 1.520622 2.965569 11 1 0 3.603211 0.491850 2.139484 12 1 0 1.572520 2.391398 0.857434 13 6 0 2.304771 2.167844 -1.609063 14 1 0 2.897418 3.074964 -1.462805 15 1 0 2.509659 1.794373 -2.617000 16 1 0 1.247225 2.452547 -1.555093 17 6 0 4.127234 0.721864 -0.762745 18 1 0 4.241184 0.177419 -1.704937 19 1 0 4.746423 1.620755 -0.836333 20 1 0 4.549961 0.106445 0.033381 21 6 0 2.841808 -1.894526 0.806427 22 1 0 2.641134 -2.680423 1.540830 23 1 0 3.123650 -2.376381 -0.132309 24 1 0 3.718444 -1.357679 1.161986 25 6 0 1.631857 -0.818117 -1.841725 26 1 0 1.538031 -0.171670 -2.715790 27 1 0 2.545050 -1.403853 -1.972461 28 6 0 0.380302 -1.780938 -1.896987 29 1 0 -0.507633 -1.145396 -1.906229 30 1 0 0.416437 -2.391950 -2.799921 31 6 0 0.271590 -1.916583 0.598069 32 1 0 0.371036 -2.633075 1.419137 33 6 0 0.473661 -2.574179 -0.675196 34 6 0 0.909865 -3.972724 -0.756403 35 1 0 1.547073 -4.173957 -1.621014 36 1 0 1.344613 -4.352427 0.168222 37 1 0 -0.021244 -4.542068 -0.928876 38 6 0 -1.047958 -1.138365 0.743951 39 1 0 -1.099018 -0.767293 1.769082 40 1 0 -1.066134 -0.259537 0.096239 41 6 0 -2.302046 -1.979265 0.462068 42 1 0 -2.285050 -2.348909 -0.570618 43 1 0 -2.319340 -2.858502 1.118005 44 6 0 -3.533690 -1.128968 0.679564 45 6 0 -3.991821 -0.387768 -0.343019 46 1 0 -3.488075 -0.474948 -1.305775 47 6 0 -4.101331 -1.146539 2.068040 48 1 0 -4.548539 -2.124597 2.281288 49 1 0 -3.315137 -0.989994 2.816113 50 1 0 -4.865195 -0.386736 2.232148 51 6 0 -5.082028 0.620726 -0.310634 52 1 0 -5.752626 0.525299 -1.161915 53 1 0 -5.665734 0.605054 0.606149 54 17 0 -4.372378 2.286035 -0.441646 55 7 0 4.130963 5.138876 -0.446414 56 1 0 5.092062 5.227462 -0.133787 57 1 0 4.080413 5.582743 -1.358526 58 1 0 3.564314 5.699291 0.183031 59 1 0 3.304218 2.645400 0.894244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2750344 0.1474273 0.1150619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.5177771158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000193 0.000091 -0.000136 Rot= 1.000000 0.000063 -0.000034 0.000017 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) = -1298.98448845 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16043929D+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 0.000149282 -0.000023822 0.000126100 2 6 -0.000050397 -0.000416824 0.000219480 3 6 0.000205714 0.000021964 -0.000026960 4 6 -0.000034553 -0.000328225 0.000524455 5 6 0.000002159 -0.000535943 0.000091006 6 6 -0.000171254 0.000524499 -0.000160735 7 1 -0.000221569 0.000151716 0.000017451 8 1 0.000106808 0.000019855 0.000022679 9 1 -0.000028672 0.000397440 -0.000391028 10 1 -0.000028517 0.000012235 0.000072124 11 1 -0.000203108 0.000046463 -0.000052029 12 1 0.000357528 -0.000233851 0.000055492 13 6 -0.000886157 0.000105083 -0.000286757 14 1 0.000272205 0.000357946 0.000109444 15 1 0.000109504 0.000129217 0.000167364 16 1 0.000588121 -0.000442625 -0.000084548 17 6 0.000646864 0.000102250 0.000200165 18 1 0.000067105 0.000071857 0.000086246 19 1 -0.000204449 -0.000502027 -0.000017604 20 1 -0.000411851 0.000295427 -0.000374360 21 6 -0.000230113 -0.000007494 -0.000036458 22 1 -0.000046541 0.000023877 -0.000016463 23 1 0.000056208 -0.000051612 -0.000071270 24 1 0.000257079 0.000128195 0.000043288 25 6 0.000054137 -0.000025008 -0.000009789 26 1 0.000021043 0.000041726 -0.000062091 27 1 0.000031060 -0.000027887 -0.000017386 28 6 0.000206020 0.000057269 0.000259784 29 1 -0.000082453 0.000008639 -0.000019154 30 1 -0.000011560 -0.000003895 -0.000024599 31 6 -0.000010786 0.000269691 0.000153176 32 1 0.000026933 0.000055583 -0.000049525 33 6 0.000023555 0.000071852 -0.000343441 34 6 0.000096188 -0.000209554 -0.000001759 35 1 -0.000007367 0.000026448 0.000061417 36 1 -0.000089107 0.000080800 -0.000125122 37 1 0.000019857 0.000027295 0.000025084 38 6 0.000281559 0.000474824 -0.000009691 39 1 -0.000024305 0.000080818 0.000061524 40 1 0.000073085 0.000047730 0.000042275 41 6 0.000187730 -0.000680014 0.000197289 42 1 -0.000018351 -0.000065432 -0.000023436 43 1 -0.000134661 0.000281923 -0.000338453 44 6 -0.001875731 0.001045652 -0.001147262 45 6 0.001392498 -0.001107304 0.001015275 46 1 -0.000389241 0.000056324 0.000260662 47 6 0.000393307 0.000088286 0.000460248 48 1 0.000230149 0.000427057 0.000033956 49 1 -0.000628696 -0.000173308 -0.000413991 50 1 0.000250002 -0.000271045 -0.000067255 51 6 0.001067431 0.000235361 0.000798937 52 1 -0.000898248 -0.000427867 -0.000925466 53 1 -0.000263892 -0.000157979 0.000208880 54 17 -0.000469296 0.000095267 -0.000011611 55 7 -0.000109878 0.000883320 -0.000451389 56 1 -0.000345627 0.000032052 -0.000003742 57 1 0.000057149 -0.000293244 0.001165883 58 1 0.000729035 -0.000661715 -0.000840911 59 1 -0.000082935 -0.000129265 -0.000075396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875731 RMS 0.000387076 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 = 0.16866 NET REACTION COORDINATE UP TO THIS POINT = 57.16236 # 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 2.675660 1.150393 -0.517027 2 6 0 1.632646 -0.022684 -0.545154 3 6 0 1.637118 -0.952718 0.689733 4 6 0 1.516220 -0.129362 1.979934 5 6 0 2.610761 0.941825 2.048701 6 6 0 2.539252 1.865394 0.840789 7 1 0 0.674542 0.511240 -0.505890 8 1 0 0.555292 0.390509 2.006932 9 1 0 1.557813 -0.789416 2.852538 10 1 0 2.462434 1.518412 2.967296 11 1 0 3.603013 0.489338 2.139983 12 1 0 1.575010 2.390361 0.859149 13 6 0 2.306117 2.169138 -1.607839 14 1 0 2.893320 3.080078 -1.453474 15 1 0 2.522035 1.801008 -2.614793 16 1 0 1.248241 2.443253 -1.560843 17 6 0 4.128379 0.721428 -0.761487 18 1 0 4.241258 0.174161 -1.702078 19 1 0 4.746543 1.619810 -0.838355 20 1 0 4.551834 0.109378 0.036189 21 6 0 2.842686 -1.893936 0.806331 22 1 0 2.642252 -2.679201 1.541350 23 1 0 3.123705 -2.376923 -0.132313 24 1 0 3.720827 -1.357227 1.160034 25 6 0 1.633072 -0.816768 -1.841118 26 1 0 1.539387 -0.169094 -2.714655 27 1 0 2.546310 -1.402455 -1.972365 28 6 0 0.381584 -1.779552 -1.897110 29 1 0 -0.506798 -1.144268 -1.907754 30 1 0 0.418527 -2.390839 -2.800082 31 6 0 0.271776 -1.913832 0.597501 32 1 0 0.369951 -2.631004 1.418136 33 6 0 0.473481 -2.572879 -0.675903 34 6 0 0.909136 -3.972166 -0.757456 35 1 0 1.549180 -4.172400 -1.619736 36 1 0 1.339395 -4.353186 0.168092 37 1 0 -0.022094 -4.540300 -0.934505 38 6 0 -1.048674 -1.135868 0.742994 39 1 0 -1.101151 -0.763840 1.767995 40 1 0 -1.067598 -0.257431 0.094688 41 6 0 -2.302818 -1.980238 0.460759 42 1 0 -2.285475 -2.349034 -0.572268 43 1 0 -2.320785 -2.859450 1.114465 44 6 0 -3.538241 -1.130836 0.678451 45 6 0 -3.989416 -0.388729 -0.341226 46 1 0 -3.491535 -0.477104 -1.305633 47 6 0 -4.101497 -1.146105 2.068445 48 1 0 -4.571626 -2.112781 2.275552 49 1 0 -3.312258 -1.016476 2.815103 50 1 0 -4.845576 -0.370160 2.241093 51 6 0 -5.082686 0.617778 -0.308381 52 1 0 -5.758685 0.513653 -1.159992 53 1 0 -5.667617 0.598318 0.608848 54 17 0 -4.378802 2.285426 -0.442277 55 7 0 4.138925 5.139039 -0.450807 56 1 0 5.100517 5.228153 -0.142647 57 1 0 4.086270 5.572661 -1.364426 58 1 0 3.579504 5.710503 0.171856 59 1 0 3.306418 2.644064 0.895509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2751311 0.1472345 0.1149624 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.3001115863 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000225 -0.000017 -0.000075 Rot= 1.000000 0.000025 -0.000011 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) = -1298.98449785 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16187353D+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 0.000011472 -0.000186731 0.000207908 2 6 0.000084588 0.000521868 -0.000217905 3 6 0.000141201 -0.000331883 0.000154557 4 6 -0.000131498 0.000471566 -0.000342667 5 6 0.000196590 0.000279474 -0.000002077 6 6 0.000226018 -0.000296926 0.000101953 7 1 -0.000063781 -0.000045917 -0.000036493 8 1 -0.000063174 0.000025579 0.000030262 9 1 -0.000052983 -0.000398344 0.000285918 10 1 0.000001659 -0.000053612 -0.000086819 11 1 0.000076767 -0.000033549 0.000005029 12 1 -0.000232120 0.000205375 0.000033329 13 6 0.001254366 0.000058610 0.000284065 14 1 -0.000359443 -0.000267405 -0.000067364 15 1 0.000139730 -0.000089682 -0.000209534 16 1 -0.000964970 0.000279792 0.000012161 17 6 0.000230580 0.000030583 0.000014301 18 1 0.000140949 0.000035986 0.000066480 19 1 0.000118378 -0.000090195 -0.000078371 20 1 -0.000306238 0.000084550 -0.000177739 21 6 0.000017284 -0.000088431 -0.000114138 22 1 -0.000008850 -0.000017284 0.000037559 23 1 -0.000030087 0.000006049 0.000011328 24 1 -0.000126921 -0.000014439 -0.000008607 25 6 -0.000035457 0.000053552 0.000011278 26 1 0.000027580 -0.000058118 0.000096102 27 1 -0.000023571 -0.000000100 0.000004463 28 6 0.000002896 0.000001045 -0.000292337 29 1 0.000058109 -0.000026051 0.000042146 30 1 -0.000016882 0.000089951 0.000042526 31 6 -0.000223420 -0.000306010 0.000092687 32 1 0.000023397 0.000083745 0.000015607 33 6 0.000208934 0.000038153 0.000054785 34 6 -0.000523053 0.000251180 0.000088922 35 1 0.000136950 -0.000011514 -0.000131139 36 1 0.000108158 -0.000045088 0.000137299 37 1 0.000134571 0.000081531 0.000022173 38 6 -0.000343540 -0.000222279 -0.000047342 39 1 0.000037674 -0.000055458 -0.000086386 40 1 -0.000012766 -0.000046898 0.000012802 41 6 -0.000336103 0.000699254 -0.000068653 42 1 0.000022510 0.000011021 -0.000016798 43 1 0.000137491 -0.000295867 0.000290968 44 6 0.002205839 -0.001378596 0.001606012 45 6 -0.001936372 0.001531191 -0.001475358 46 1 0.000351565 -0.000001673 -0.000155046 47 6 -0.000192302 0.000173781 -0.000458185 48 1 -0.000255710 -0.000639505 0.000120266 49 1 0.000539305 0.000168162 0.000331673 50 1 -0.000269066 0.000268067 0.000001619 51 6 -0.001019252 -0.000468883 -0.000818774 52 1 0.001079849 0.000357085 0.001036906 53 1 0.000360455 0.000175744 -0.000218366 54 17 -0.000847285 -0.000463140 -0.000057388 55 7 0.000206721 -0.000634117 0.000610595 56 1 0.000463373 -0.000084684 0.000125728 57 1 0.000110408 0.000600860 -0.001420654 58 1 -0.000457833 0.000071761 0.000547263 59 1 -0.000022689 -0.000003135 0.000051472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205839 RMS 0.000444916 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 = 0.16779 NET REACTION COORDINATE UP TO THIS POINT = 57.33015 # 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 2.676387 1.150656 -0.516858 2 6 0 1.633203 -0.021010 -0.545458 3 6 0 1.636807 -0.952558 0.689860 4 6 0 1.515224 -0.128476 1.979736 5 6 0 2.612586 0.941972 2.048778 6 6 0 2.540981 1.865055 0.841366 7 1 0 0.675176 0.511720 -0.505862 8 1 0 0.554770 0.391945 2.006401 9 1 0 1.555048 -0.790325 2.852744 10 1 0 2.464116 1.517462 2.967485 11 1 0 3.604365 0.488788 2.139816 12 1 0 1.577030 2.392190 0.860075 13 6 0 2.307573 2.169096 -1.607367 14 1 0 2.880685 3.085891 -1.443081 15 1 0 2.539933 1.807750 -2.613686 16 1 0 1.243997 2.433023 -1.572996 17 6 0 4.129095 0.721741 -0.761687 18 1 0 4.242836 0.167862 -1.698090 19 1 0 4.747695 1.619211 -0.846063 20 1 0 4.552336 0.115747 0.039913 21 6 0 2.841788 -1.894786 0.806353 22 1 0 2.641735 -2.678994 1.542882 23 1 0 3.121680 -2.378977 -0.132069 24 1 0 3.720307 -1.357822 1.158593 25 6 0 1.633566 -0.815860 -1.840738 26 1 0 1.540611 -0.168030 -2.713968 27 1 0 2.546750 -1.401619 -1.971662 28 6 0 0.382168 -1.778695 -1.897168 29 1 0 -0.505999 -1.143315 -1.907277 30 1 0 0.419281 -2.389398 -2.800189 31 6 0 0.271318 -1.914298 0.597623 32 1 0 0.369310 -2.631104 1.418332 33 6 0 0.473666 -2.572204 -0.675771 34 6 0 0.908878 -3.971040 -0.756651 35 1 0 1.548759 -4.172118 -1.619373 36 1 0 1.339549 -4.351905 0.168732 37 1 0 -0.022409 -4.539276 -0.932901 38 6 0 -1.049038 -1.136552 0.742171 39 1 0 -1.101649 -0.763343 1.766528 40 1 0 -1.067766 -0.258657 0.093285 41 6 0 -2.302410 -1.979302 0.460463 42 1 0 -2.285253 -2.348175 -0.572636 43 1 0 -2.318725 -2.859807 1.115090 44 6 0 -3.533013 -1.129426 0.680013 45 6 0 -3.996778 -0.389547 -0.343180 46 1 0 -3.493109 -0.475768 -1.306817 47 6 0 -4.101435 -1.145952 2.068651 48 1 0 -4.604030 -2.101789 2.260316 49 1 0 -3.308265 -1.051870 2.819115 50 1 0 -4.820424 -0.347127 2.251154 51 6 0 -5.085802 0.616864 -0.306958 52 1 0 -5.761022 0.516907 -1.155148 53 1 0 -5.664656 0.599678 0.612706 54 17 0 -4.381278 2.283235 -0.442756 55 7 0 4.143541 5.139240 -0.452978 56 1 0 5.104739 5.219616 -0.140956 57 1 0 4.092941 5.587976 -1.360994 58 1 0 3.582805 5.702210 0.177122 59 1 0 3.308547 2.642687 0.896634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2752355 0.1471235 0.1149120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.1976801855 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000114 0.000065 0.000108 Rot= 1.000000 -0.000017 0.000000 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) = -1298.98448743 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16389680D+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 0.000142666 -0.000031015 0.000126590 2 6 0.000149452 -0.000691914 0.000324547 3 6 0.000078203 -0.000047972 -0.000040150 4 6 0.000649219 -0.000164756 0.000248016 5 6 -0.000683084 -0.000501239 0.000039693 6 6 -0.000322249 0.000143180 -0.000046164 7 1 -0.000326774 0.000238673 -0.000030728 8 1 -0.000070349 0.000152490 -0.000025105 9 1 0.000009940 0.000244306 -0.000279090 10 1 0.000024269 0.000180642 0.000123582 11 1 0.000085551 -0.000160172 0.000014051 12 1 0.000144527 -0.000108799 0.000017965 13 6 -0.000751928 0.000289393 -0.000311420 14 1 0.000333789 0.000294195 -0.000057167 15 1 -0.000027325 -0.000051163 0.000094251 16 1 0.000522561 -0.000276681 0.000050866 17 6 0.000246174 0.000086891 0.000024685 18 1 -0.000058887 -0.000036204 -0.000044694 19 1 -0.000040133 -0.000011401 0.000067579 20 1 0.000014459 -0.000148533 0.000090795 21 6 -0.000008889 0.000094586 0.000012232 22 1 -0.000004954 0.000062184 -0.000067743 23 1 -0.000045641 0.000035492 0.000062056 24 1 -0.000047826 -0.000030758 -0.000022216 25 6 0.000008671 0.000077370 -0.000099541 26 1 -0.000003646 0.000017323 -0.000099025 27 1 0.000002684 -0.000005415 0.000007344 28 6 0.000112090 0.000184779 0.000049721 29 1 -0.000025147 -0.000000704 -0.000023350 30 1 -0.000026641 -0.000038421 -0.000069650 31 6 -0.000175424 0.000149496 -0.000044943 32 1 0.000066576 -0.000019245 0.000067609 33 6 0.000133316 0.000083054 -0.000056548 34 6 -0.000201062 -0.000162647 -0.000296200 35 1 -0.000024209 0.000018971 0.000070604 36 1 0.000103804 -0.000033548 0.000171740 37 1 0.000109510 0.000073206 0.000004164 38 6 0.000369453 0.000342929 0.000003380 39 1 0.000032256 0.000000810 0.000081582 40 1 0.000049057 0.000049197 -0.000013767 41 6 0.000427819 -0.000801188 0.000119698 42 1 -0.000071264 0.000029027 0.000028597 43 1 -0.000107449 0.000449889 -0.000304241 44 6 -0.003164307 0.002134042 -0.002413396 45 6 0.003839827 -0.002583989 0.001926385 46 1 -0.000719114 0.000026413 0.000569319 47 6 0.000400489 -0.000132537 0.000483159 48 1 0.000388123 0.000553012 0.000060315 49 1 -0.000499764 -0.000073055 -0.000314864 50 1 0.000196929 -0.000428547 -0.000207937 51 6 -0.000238547 0.000364967 0.000409705 52 1 -0.000652366 -0.000119371 -0.000492680 53 1 -0.000442255 -0.000045068 0.000258213 54 17 -0.000407020 0.000204983 -0.000093562 55 7 -0.000397299 0.000036600 -0.000204614 56 1 0.000317937 0.000085852 0.000025987 57 1 0.000374796 -0.000000632 -0.000269738 58 1 -0.000014275 -0.000180573 0.000328284 59 1 0.000223684 0.000181598 -0.000034181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839827 RMS 0.000561724 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 = 0.16940 NET REACTION COORDINATE UP TO THIS POINT = 57.49955 # 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 2.677589 1.150889 -0.516658 2 6 0 1.633348 -0.021797 -0.545426 3 6 0 1.636614 -0.952497 0.689545 4 6 0 1.515889 -0.128064 1.979362 5 6 0 2.611593 0.941382 2.049400 6 6 0 2.542057 1.865563 0.841493 7 1 0 0.675129 0.512625 -0.506933 8 1 0 0.555526 0.393107 2.005461 9 1 0 1.555886 -0.789056 2.851535 10 1 0 2.464233 1.517546 2.968218 11 1 0 3.603309 0.487227 2.140894 12 1 0 1.579407 2.394531 0.860223 13 6 0 2.310015 2.169869 -1.608855 14 1 0 2.881219 3.089013 -1.441663 15 1 0 2.551230 1.808731 -2.613403 16 1 0 1.245905 2.427519 -1.579876 17 6 0 4.130598 0.720604 -0.760400 18 1 0 4.243664 0.164296 -1.695565 19 1 0 4.750423 1.617371 -0.846862 20 1 0 4.552548 0.115082 0.042996 21 6 0 2.841134 -1.894598 0.806086 22 1 0 2.641116 -2.678001 1.543287 23 1 0 3.119376 -2.379783 -0.132069 24 1 0 3.720240 -1.357890 1.157121 25 6 0 1.634102 -0.815253 -1.841629 26 1 0 1.541922 -0.167116 -2.714859 27 1 0 2.547163 -1.401342 -1.972085 28 6 0 0.382405 -1.777710 -1.897862 29 1 0 -0.505581 -1.141843 -1.907452 30 1 0 0.418375 -2.388084 -2.801171 31 6 0 0.270994 -1.913045 0.597193 32 1 0 0.368882 -2.629747 1.418259 33 6 0 0.473825 -2.571245 -0.675972 34 6 0 0.907727 -3.971162 -0.756133 35 1 0 1.545745 -4.173434 -1.619723 36 1 0 1.340843 -4.350047 0.169771 37 1 0 -0.023344 -4.539499 -0.929190 38 6 0 -1.048887 -1.134855 0.741811 39 1 0 -1.100685 -0.761614 1.765960 40 1 0 -1.068015 -0.257913 0.091644 41 6 0 -2.302429 -1.979994 0.461415 42 1 0 -2.285869 -2.350251 -0.571167 43 1 0 -2.318810 -2.858241 1.117033 44 6 0 -3.537466 -1.130811 0.679060 45 6 0 -3.987343 -0.388864 -0.339691 46 1 0 -3.493748 -0.477311 -1.305031 47 6 0 -4.100644 -1.146547 2.069269 48 1 0 -4.621951 -2.093439 2.256439 49 1 0 -3.303263 -1.075560 2.817704 50 1 0 -4.803645 -0.334276 2.258453 51 6 0 -5.086698 0.614456 -0.305492 52 1 0 -5.764520 0.508755 -1.154016 53 1 0 -5.667318 0.595789 0.613998 54 17 0 -4.386603 2.283643 -0.443889 55 7 0 4.146699 5.139155 -0.455715 56 1 0 5.107098 5.206833 -0.137244 57 1 0 4.101761 5.618736 -1.349419 58 1 0 3.580746 5.676637 0.192480 59 1 0 3.312590 2.641336 0.896943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2752510 0.1470290 0.1148616 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.0099642588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000162 -0.000103 0.000200 Rot= 1.000000 -0.000028 0.000006 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) = -1298.98448356 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17079970D+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 0.000043698 -0.000055574 -0.000153238 2 6 0.000118869 0.000586664 -0.000085682 3 6 0.000082771 0.000103337 0.000006070 4 6 -0.000262778 0.000109359 -0.000258711 5 6 0.000363379 0.000217634 -0.000210750 6 6 0.000233394 -0.000026220 0.000186500 7 1 0.000163381 -0.000100999 0.000046680 8 1 -0.000025597 -0.000045811 0.000033190 9 1 -0.000083985 -0.000236736 0.000302929 10 1 -0.000068056 0.000015311 -0.000016672 11 1 -0.000044750 0.000034231 -0.000036824 12 1 0.000031609 -0.000025940 -0.000024367 13 6 0.000756018 0.000002093 0.000110079 14 1 -0.000276797 -0.000333139 -0.000126893 15 1 -0.000266546 0.000033414 0.000141766 16 1 -0.000058045 0.000107445 -0.000004156 17 6 0.000150971 -0.000029861 0.000243993 18 1 -0.000039355 0.000023292 0.000009306 19 1 -0.000177340 -0.000157730 0.000116519 20 1 -0.000040095 0.000129014 -0.000194457 21 6 0.000021654 -0.000009166 0.000033654 22 1 0.000001321 -0.000012284 0.000002680 23 1 0.000074474 -0.000027614 -0.000036425 24 1 -0.000040642 -0.000029566 -0.000033316 25 6 0.000044565 -0.000039567 0.000094295 26 1 -0.000031064 0.000013714 0.000020810 27 1 -0.000009617 -0.000016268 -0.000034544 28 6 0.000048104 0.000090958 0.000215949 29 1 0.000038845 -0.000047184 -0.000004154 30 1 0.000023294 -0.000095774 -0.000014216 31 6 0.000013390 -0.000015412 0.000129294 32 1 0.000013040 0.000016717 -0.000036743 33 6 -0.000124560 -0.000184685 -0.000382169 34 6 0.000231750 0.000286367 0.000216414 35 1 0.000071836 -0.000008882 0.000011538 36 1 -0.000094233 0.000049949 -0.000253667 37 1 -0.000214578 -0.000053089 -0.000004591 38 6 -0.000292376 -0.000254818 -0.000280747 39 1 -0.000055646 0.000126801 0.000167350 40 1 -0.000023589 0.000041257 0.000057133 41 6 -0.000287189 0.000257857 -0.000057788 42 1 0.000084557 -0.000019895 0.000033570 43 1 0.000040699 -0.000186187 0.000099409 44 6 0.002914952 -0.001953685 0.002469016 45 6 -0.004484189 0.002806245 -0.001835761 46 1 0.000856403 -0.000009385 -0.000672343 47 6 -0.000684039 0.000012273 0.000548564 48 1 0.000400695 0.000637302 -0.000039297 49 1 -0.000533265 0.000199322 -0.000428830 50 1 0.000467136 -0.000739044 -0.000003705 51 6 0.000908537 -0.000609375 -0.000375821 52 1 0.000702795 0.000043500 0.000504176 53 1 0.000162605 -0.000012130 -0.000031174 54 17 -0.000894740 -0.000386259 -0.000085499 55 7 -0.000214581 0.000246800 -0.000847152 56 1 -0.000108070 0.000188691 0.000157839 57 1 0.000093886 -0.000361505 0.000819229 58 1 0.000481352 -0.000147170 -0.000229426 59 1 -0.000204258 -0.000148592 0.000021169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004484189 RMS 0.000591910 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 = 0.16413 NET REACTION COORDINATE UP TO THIS POINT = 57.66367 # 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 2.678646 1.150786 -0.517183 2 6 0 1.634556 -0.020267 -0.545658 3 6 0 1.636916 -0.951291 0.689433 4 6 0 1.514996 -0.127517 1.979075 5 6 0 2.612216 0.941797 2.048694 6 6 0 2.542680 1.865158 0.841129 7 1 0 0.676810 0.513781 -0.506875 8 1 0 0.554762 0.393700 2.003747 9 1 0 1.553226 -0.788217 2.852737 10 1 0 2.464791 1.518577 2.967261 11 1 0 3.603614 0.486603 2.139554 12 1 0 1.580491 2.393501 0.859174 13 6 0 2.312747 2.168952 -1.610139 14 1 0 2.879697 3.089352 -1.443249 15 1 0 2.556978 1.807663 -2.613532 16 1 0 1.247739 2.422721 -1.585377 17 6 0 4.131438 0.720135 -0.759528 18 1 0 4.243395 0.163285 -1.694507 19 1 0 4.749903 1.616659 -0.845693 20 1 0 4.553963 0.115161 0.043147 21 6 0 2.841304 -1.894166 0.806194 22 1 0 2.640935 -2.677177 1.543625 23 1 0 3.119769 -2.379995 -0.131762 24 1 0 3.720462 -1.358124 1.156851 25 6 0 1.634817 -0.814870 -1.841259 26 1 0 1.542724 -0.166931 -2.714912 27 1 0 2.547634 -1.401490 -1.971936 28 6 0 0.382598 -1.777083 -1.897487 29 1 0 -0.504829 -1.140747 -1.908440 30 1 0 0.419257 -2.388472 -2.800485 31 6 0 0.271390 -1.911978 0.597047 32 1 0 0.369023 -2.629112 1.417709 33 6 0 0.473062 -2.570792 -0.676669 34 6 0 0.907075 -3.970078 -0.756405 35 1 0 1.541587 -4.174845 -1.621766 36 1 0 1.342990 -4.348087 0.167313 37 1 0 -0.026745 -4.537677 -0.924175 38 6 0 -1.049140 -1.134518 0.741239 39 1 0 -1.101514 -0.758645 1.765203 40 1 0 -1.068894 -0.257567 0.090850 41 6 0 -2.301922 -1.979721 0.461904 42 1 0 -2.285449 -2.350717 -0.570353 43 1 0 -2.317922 -2.857798 1.118344 44 6 0 -3.533001 -1.130421 0.681349 45 6 0 -3.997452 -0.390421 -0.341825 46 1 0 -3.490573 -0.475264 -1.304740 47 6 0 -4.099523 -1.145776 2.070763 48 1 0 -4.618760 -2.090479 2.260491 49 1 0 -3.303737 -1.070887 2.818581 50 1 0 -4.801459 -0.335774 2.259225 51 6 0 -5.086993 0.613313 -0.305041 52 1 0 -5.763563 0.508098 -1.152593 53 1 0 -5.667623 0.593508 0.614606 54 17 0 -4.389125 2.282350 -0.444368 55 7 0 4.149144 5.138436 -0.457898 56 1 0 5.103938 5.179830 -0.120161 57 1 0 4.123833 5.663482 -1.325587 58 1 0 3.578447 5.648954 0.208722 59 1 0 3.312510 2.640031 0.897183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2753768 0.1469343 0.1148310 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2123.0545259284 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000169 -0.000004 0.000297 Rot= 1.000000 -0.000058 0.000020 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) = -1298.98447004 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16877291D+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 0.000329162 0.000080194 0.000173894 2 6 -0.000004339 -0.000287036 0.000010863 3 6 0.000044030 -0.000349949 0.000002826 4 6 0.000240731 0.000138726 0.000176703 5 6 -0.000084387 -0.000249965 0.000205118 6 6 0.000050089 -0.000373034 -0.000201334 7 1 -0.000174162 0.000096366 -0.000009954 8 1 -0.000025199 0.000103279 0.000057125 9 1 0.000002124 0.000085711 -0.000243337 10 1 0.000031421 -0.000072410 -0.000043678 11 1 -0.000136082 0.000086828 0.000052328 12 1 -0.000355697 0.000234508 0.000017079 13 6 0.000094181 -0.000494221 -0.000051404 14 1 0.000243995 0.000341699 0.000037192 15 1 -0.000125039 -0.000052880 -0.000060637 16 1 -0.000176257 0.000222972 0.000080225 17 6 -0.000242454 -0.000347860 -0.000081823 18 1 0.000130875 0.000110328 -0.000005831 19 1 0.000274485 0.000298266 -0.000096679 20 1 0.000005425 -0.000119695 0.000164375 21 6 -0.000213271 -0.000052956 -0.000118516 22 1 -0.000020615 -0.000037894 0.000031584 23 1 -0.000019505 0.000046441 0.000030955 24 1 0.000164799 0.000124946 0.000070779 25 6 0.000059648 0.000037952 -0.000113311 26 1 -0.000032930 -0.000089449 0.000105436 27 1 -0.000066838 0.000041282 0.000022486 28 6 0.000096111 0.000023904 -0.000489789 29 1 -0.000062313 -0.000007540 0.000034309 30 1 -0.000011098 0.000152223 0.000062644 31 6 -0.000097544 -0.000105140 -0.000161128 32 1 0.000037024 0.000050393 0.000031389 33 6 0.000265307 0.000276955 0.000370095 34 6 -0.000640868 -0.000114233 -0.000384322 35 1 0.000027151 0.000023343 -0.000122553 36 1 0.000121879 -0.000140108 0.000415255 37 1 0.000379022 0.000151865 0.000028779 38 6 0.000252214 0.000335410 0.000203424 39 1 0.000020462 -0.000202729 -0.000216936 40 1 0.000019585 -0.000074598 -0.000020305 41 6 0.000364995 -0.000115689 -0.000074554 42 1 -0.000022263 0.000026614 -0.000024223 43 1 0.000023926 -0.000017361 -0.000028417 44 6 -0.003171027 0.002206201 -0.002635214 45 6 0.005110161 -0.003143729 0.002008414 46 1 -0.001150765 0.000081779 0.000882684 47 6 0.001125439 0.000218325 -0.000230926 48 1 -0.000225255 -0.000808580 0.000027108 49 1 0.000155777 0.000093451 0.000286466 50 1 -0.000661006 0.000579946 -0.000022359 51 6 -0.001756031 0.000491184 0.000223901 52 1 -0.000312334 0.000194051 -0.000202914 53 1 0.000095274 0.000154403 -0.000115235 54 17 -0.000500214 -0.000087562 -0.000009354 55 7 -0.000870577 0.000299554 0.000333565 56 1 0.000405922 0.000174064 0.000127055 57 1 0.000028633 -0.000208208 0.000178114 58 1 0.000657490 -0.000371117 -0.000701556 59 1 0.000300733 0.000340780 0.000014116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110161 RMS 0.000662202 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 = 0.16853 NET REACTION COORDINATE UP TO THIS POINT = 57.83220 # 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 2.679547 1.150840 -0.517869 2 6 0 1.634474 -0.020887 -0.545966 3 6 0 1.636678 -0.951907 0.689312 4 6 0 1.515649 -0.126572 1.978696 5 6 0 2.611925 0.942573 2.048556 6 6 0 2.543320 1.866059 0.839845 7 1 0 0.676798 0.514659 -0.507781 8 1 0 0.555331 0.395148 2.004093 9 1 0 1.554566 -0.787224 2.851743 10 1 0 2.463633 1.519600 2.966603 11 1 0 3.603338 0.489167 2.140902 12 1 0 1.580812 2.396435 0.857162 13 6 0 2.312780 2.168039 -1.610617 14 1 0 2.890325 3.083867 -1.452815 15 1 0 2.542067 1.800969 -2.615422 16 1 0 1.250527 2.434413 -1.575254 17 6 0 4.132040 0.720244 -0.760334 18 1 0 4.247062 0.166855 -1.696728 19 1 0 4.751922 1.617211 -0.844098 20 1 0 4.553048 0.113484 0.042073 21 6 0 2.841431 -1.894043 0.806503 22 1 0 2.641272 -2.677619 1.543601 23 1 0 3.121192 -2.378736 -0.131366 24 1 0 3.720221 -1.356960 1.158058 25 6 0 1.634750 -0.815520 -1.841468 26 1 0 1.542976 -0.168111 -2.715088 27 1 0 2.547261 -1.402550 -1.971414 28 6 0 0.382289 -1.777385 -1.898430 29 1 0 -0.505227 -1.140922 -1.908493 30 1 0 0.419127 -2.387878 -2.801374 31 6 0 0.271276 -1.912214 0.596726 32 1 0 0.369183 -2.629081 1.417674 33 6 0 0.473587 -2.570456 -0.676215 34 6 0 0.906786 -3.970338 -0.756213 35 1 0 1.539356 -4.175407 -1.623444 36 1 0 1.346391 -4.346592 0.167838 37 1 0 -0.025310 -4.539075 -0.920883 38 6 0 -1.048899 -1.134300 0.741369 39 1 0 -1.100557 -0.760695 1.765263 40 1 0 -1.068177 -0.257814 0.090986 41 6 0 -2.302213 -1.979238 0.461802 42 1 0 -2.285160 -2.349723 -0.570715 43 1 0 -2.317091 -2.858486 1.117456 44 6 0 -3.537124 -1.130520 0.680509 45 6 0 -3.988869 -0.389462 -0.338562 46 1 0 -3.496884 -0.477407 -1.304276 47 6 0 -4.098910 -1.144491 2.071235 48 1 0 -4.592522 -2.102254 2.270306 49 1 0 -3.305990 -1.041373 2.818497 50 1 0 -4.823878 -0.351634 2.251402 51 6 0 -5.089657 0.612713 -0.305022 52 1 0 -5.765705 0.507507 -1.153582 53 1 0 -5.668814 0.595263 0.614642 54 17 0 -4.391607 2.281959 -0.444961 55 7 0 4.150338 5.137515 -0.457455 56 1 0 5.102797 5.159096 -0.108370 57 1 0 4.137056 5.693799 -1.308261 58 1 0 3.578532 5.631841 0.218927 59 1 0 3.314528 2.640935 0.895908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754023 0.1468899 0.1148103 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.9409763552 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000099 0.000023 0.000186 Rot= 1.000000 -0.000029 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) = -1298.98448290 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16652336D+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 -0.000154999 -0.000209246 0.000037214 2 6 -0.000028724 0.000209220 0.000009029 3 6 0.000144087 0.000262448 0.000000684 4 6 -0.000234979 -0.000027456 -0.000086939 5 6 -0.000085255 0.000402181 -0.000276257 6 6 -0.000060955 0.000115575 0.000223277 7 1 0.000152747 -0.000176231 0.000034683 8 1 0.000099160 -0.000104218 0.000000323 9 1 -0.000048825 -0.000055274 0.000076972 10 1 -0.000045321 0.000031116 0.000041094 11 1 0.000204583 -0.000169810 -0.000004011 12 1 0.000322891 -0.000243792 0.000032201 13 6 -0.000146203 0.000104904 -0.000135784 14 1 0.000150974 0.000217410 -0.000019262 15 1 -0.000031464 0.000011712 -0.000028540 16 1 0.000144258 -0.000066287 0.000040943 17 6 0.000387333 0.000183172 0.000138142 18 1 -0.000098790 -0.000113955 -0.000079139 19 1 -0.000137572 -0.000143573 0.000080714 20 1 0.000035811 -0.000077785 -0.000017397 21 6 0.000033178 0.000130724 0.000145820 22 1 0.000004611 0.000027460 -0.000037133 23 1 -0.000003988 -0.000069131 -0.000096601 24 1 -0.000105323 -0.000060743 0.000000099 25 6 0.000008737 -0.000057151 0.000025253 26 1 -0.000006440 0.000038876 -0.000060800 27 1 0.000025393 0.000018770 -0.000026773 28 6 0.000117244 0.000217674 0.000504660 29 1 0.000026504 -0.000048862 -0.000022207 30 1 -0.000027737 -0.000142461 -0.000116275 31 6 -0.000008406 0.000094028 0.000313966 32 1 0.000002446 0.000028537 -0.000023004 33 6 -0.000134542 -0.000151715 -0.000757907 34 6 0.000616743 0.000146080 0.000165680 35 1 -0.000047764 0.000076260 0.000152075 36 1 -0.000180384 0.000012142 -0.000263784 37 1 -0.000330196 -0.000121617 -0.000000129 38 6 -0.000070936 -0.000210358 -0.000179964 39 1 -0.000013985 0.000151149 0.000236581 40 1 -0.000003200 0.000186260 -0.000044546 41 6 -0.000109755 -0.000272078 0.000266820 42 1 -0.000069018 0.000029988 0.000025262 43 1 -0.000049045 0.000245353 -0.000148913 44 6 0.002533121 -0.001614741 0.002125885 45 6 -0.004680434 0.002652220 -0.001427325 46 1 0.001064744 -0.000151775 -0.000896664 47 6 -0.000549988 -0.000191068 -0.000193507 48 1 -0.000016532 -0.000070762 0.000040608 49 1 0.000390979 0.000202143 0.000132981 50 1 -0.000098378 -0.000013800 0.000002060 51 6 0.001758898 -0.000527715 -0.000100334 52 1 0.000138490 -0.000263768 0.000088084 53 1 -0.000207348 -0.000134415 0.000204204 54 17 -0.000664813 -0.000041556 -0.000069835 55 7 0.000122164 0.001015129 -0.001249905 56 1 -0.000355883 0.000287541 -0.000379648 57 1 0.000331419 -0.001399131 0.001551372 58 1 0.000131148 -0.000033751 0.000029892 59 1 -0.000140482 -0.000133850 0.000016002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680434 RMS 0.000593010 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 = 0.16622 NET REACTION COORDINATE UP TO THIS POINT = 57.99843 # 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 2.680154 1.150112 -0.517827 2 6 0 1.634959 -0.020624 -0.546221 3 6 0 1.636897 -0.951050 0.689249 4 6 0 1.515562 -0.126389 1.978643 5 6 0 2.612419 0.943163 2.048285 6 6 0 2.543733 1.865662 0.839872 7 1 0 0.677345 0.513832 -0.508486 8 1 0 0.555549 0.394734 2.003972 9 1 0 1.554528 -0.786833 2.851846 10 1 0 2.463733 1.520528 2.966214 11 1 0 3.604241 0.488474 2.141087 12 1 0 1.581316 2.392986 0.857353 13 6 0 2.314013 2.169415 -1.610657 14 1 0 2.907991 3.077521 -1.464514 15 1 0 2.522253 1.794707 -2.617431 16 1 0 1.257144 2.451366 -1.559498 17 6 0 4.133311 0.719164 -0.760091 18 1 0 4.247774 0.170632 -1.699763 19 1 0 4.752664 1.615958 -0.838502 20 1 0 4.553787 0.107536 0.038731 21 6 0 2.841510 -1.893392 0.806605 22 1 0 2.640378 -2.677494 1.542652 23 1 0 3.121817 -2.377786 -0.131638 24 1 0 3.719845 -1.357155 1.159642 25 6 0 1.635331 -0.815717 -1.841633 26 1 0 1.543229 -0.169039 -2.715902 27 1 0 2.547835 -1.402948 -1.971661 28 6 0 0.382335 -1.776938 -1.898022 29 1 0 -0.504924 -1.140219 -1.908293 30 1 0 0.418003 -2.387793 -2.801415 31 6 0 0.271990 -1.911440 0.596384 32 1 0 0.369457 -2.628684 1.416987 33 6 0 0.472955 -2.570513 -0.677258 34 6 0 0.906815 -3.970299 -0.756114 35 1 0 1.540285 -4.174475 -1.622482 36 1 0 1.343869 -4.347115 0.167936 37 1 0 -0.026037 -4.539573 -0.922108 38 6 0 -1.048443 -1.133895 0.741318 39 1 0 -1.099526 -0.760079 1.765748 40 1 0 -1.068077 -0.256481 0.091504 41 6 0 -2.301884 -1.978755 0.462480 42 1 0 -2.286903 -2.348738 -0.570146 43 1 0 -2.318460 -2.856674 1.117864 44 6 0 -3.533873 -1.129881 0.681910 45 6 0 -3.997690 -0.390940 -0.340697 46 1 0 -3.494662 -0.477557 -1.304772 47 6 0 -4.098361 -1.145026 2.071724 48 1 0 -4.558598 -2.117313 2.283431 49 1 0 -3.307604 -1.002663 2.817780 50 1 0 -4.850507 -0.374852 2.240839 51 6 0 -5.089200 0.612115 -0.304869 52 1 0 -5.766945 0.505262 -1.152941 53 1 0 -5.670403 0.592790 0.614604 54 17 0 -4.393351 2.281973 -0.445286 55 7 0 4.152178 5.136736 -0.455353 56 1 0 5.105912 5.164574 -0.114363 57 1 0 4.135360 5.672899 -1.311781 58 1 0 3.584281 5.639698 0.217027 59 1 0 3.313062 2.641528 0.895542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754389 0.1468192 0.1147779 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.8330976472 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000086 -0.000048 -0.000040 Rot= 1.000000 0.000033 -0.000014 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) = -1298.98451077 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16403699D+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 0.000237334 0.000377514 -0.000186034 2 6 0.000152834 0.000028113 -0.000186440 3 6 0.000112927 -0.000129321 -0.000021894 4 6 0.000285545 0.000136729 -0.000066898 5 6 0.000274124 -0.000301653 0.000160974 6 6 0.000345959 -0.000444382 -0.000134001 7 1 -0.000145012 0.000133857 0.000018522 8 1 -0.000176772 0.000138554 0.000023708 9 1 -0.000020929 -0.000083547 0.000038931 10 1 0.000022456 -0.000037609 -0.000014902 11 1 -0.000322512 0.000144528 -0.000018796 12 1 -0.000485644 0.000336804 -0.000001784 13 6 0.000606509 -0.000233894 0.000291794 14 1 -0.000289850 -0.000220392 0.000060897 15 1 0.000064003 0.000123197 0.000130535 16 1 -0.000256240 0.000041765 -0.000088921 17 6 -0.000339131 -0.000170653 -0.000231208 18 1 -0.000007731 -0.000009327 0.000072301 19 1 0.000235970 0.000220151 0.000011134 20 1 -0.000055488 -0.000080873 0.000074146 21 6 -0.000084505 -0.000067561 -0.000108204 22 1 -0.000009007 -0.000045645 0.000039271 23 1 -0.000034534 0.000054362 0.000082183 24 1 0.000058827 0.000037316 0.000028291 25 6 0.000033816 -0.000114537 0.000022388 26 1 0.000000878 -0.000005471 0.000055738 27 1 -0.000056407 0.000035630 0.000007144 28 6 -0.000010054 -0.000053250 -0.000427821 29 1 0.000013164 0.000015003 0.000033023 30 1 0.000029267 0.000103863 0.000093099 31 6 -0.000152561 -0.000101641 -0.000022846 32 1 0.000032859 0.000039199 0.000021548 33 6 0.000228275 -0.000048985 0.000366678 34 6 -0.000490890 0.000100786 -0.000353864 35 1 0.000062346 -0.000076441 -0.000007076 36 1 0.000128112 -0.000057063 0.000188962 37 1 0.000232343 0.000209430 -0.000010810 38 6 0.000161911 0.000114446 0.000084686 39 1 -0.000025230 -0.000028045 -0.000093347 40 1 -0.000011383 -0.000078408 0.000041546 41 6 0.000281187 0.000463693 -0.000351358 42 1 0.000076419 -0.000027770 -0.000023651 43 1 0.000123547 -0.000364829 0.000259656 44 6 -0.002380803 0.001521055 -0.001717898 45 6 0.003510769 -0.002173209 0.001279335 46 1 -0.000739851 0.000079306 0.000644192 47 6 0.000652859 -0.000021437 0.000561855 48 1 0.000210860 0.000365418 -0.000007027 49 1 -0.000667173 -0.000118029 -0.000376386 50 1 0.000181536 -0.000255351 -0.000041543 51 6 -0.002059089 0.000277546 -0.000327474 52 1 0.000327422 0.000259794 0.000385516 53 1 0.000231172 0.000171754 -0.000207711 54 17 -0.000529605 -0.000211205 -0.000010891 55 7 0.000024817 -0.002050776 0.002288942 56 1 0.000670265 0.000079080 0.000355854 57 1 -0.000292909 0.001583125 -0.002779701 58 1 -0.000126905 0.000272768 0.000063878 59 1 0.000159903 0.000146518 0.000031760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510769 RMS 0.000593030 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 = 0.17281 NET REACTION COORDINATE UP TO THIS POINT = 58.17124 # 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 2.680874 1.151020 -0.517418 2 6 0 1.635811 -0.019991 -0.546332 3 6 0 1.637330 -0.950823 0.689284 4 6 0 1.515388 -0.126374 1.978661 5 6 0 2.612789 0.942356 2.048889 6 6 0 2.544877 1.865338 0.840691 7 1 0 0.678426 0.514851 -0.507927 8 1 0 0.555343 0.395537 2.003903 9 1 0 1.553626 -0.787404 2.851701 10 1 0 2.463397 1.519062 2.966789 11 1 0 3.603814 0.488930 2.142048 12 1 0 1.581756 2.395770 0.857903 13 6 0 2.314477 2.168838 -1.608423 14 1 0 2.904213 3.078250 -1.457566 15 1 0 2.526691 1.798411 -2.615606 16 1 0 1.255705 2.449695 -1.560775 17 6 0 4.132895 0.719121 -0.760960 18 1 0 4.244827 0.171375 -1.701432 19 1 0 4.754565 1.616417 -0.837244 20 1 0 4.554219 0.104508 0.036787 21 6 0 2.840974 -1.894102 0.807210 22 1 0 2.639512 -2.677548 1.543959 23 1 0 3.120553 -2.379066 -0.130743 24 1 0 3.719576 -1.357785 1.159749 25 6 0 1.635876 -0.815382 -1.841335 26 1 0 1.544160 -0.168287 -2.715325 27 1 0 2.548230 -1.402558 -1.971195 28 6 0 0.382994 -1.776102 -1.898105 29 1 0 -0.504035 -1.139049 -1.908116 30 1 0 0.418943 -2.386680 -2.801254 31 6 0 0.271450 -1.911489 0.596778 32 1 0 0.369157 -2.628477 1.417610 33 6 0 0.473189 -2.569818 -0.676766 34 6 0 0.906046 -3.969251 -0.757785 35 1 0 1.543290 -4.172342 -1.621747 36 1 0 1.339652 -4.350077 0.166755 37 1 0 -0.027001 -4.535600 -0.930818 38 6 0 -1.048265 -1.132578 0.741477 39 1 0 -1.099566 -0.759062 1.765837 40 1 0 -1.066818 -0.255169 0.092192 41 6 0 -2.301548 -1.977171 0.461650 42 1 0 -2.284807 -2.346835 -0.571239 43 1 0 -2.314878 -2.857345 1.116735 44 6 0 -3.537968 -1.130440 0.681045 45 6 0 -3.992636 -0.390595 -0.338636 46 1 0 -3.496429 -0.478426 -1.303572 47 6 0 -4.098295 -1.145786 2.072139 48 1 0 -4.530114 -2.127547 2.295320 49 1 0 -3.313222 -0.973538 2.815272 50 1 0 -4.872502 -0.396857 2.234090 51 6 0 -5.091954 0.611232 -0.305749 52 1 0 -5.766717 0.505594 -1.154562 53 1 0 -5.671895 0.593830 0.613375 54 17 0 -4.395307 2.281251 -0.445333 55 7 0 4.155451 5.134292 -0.454443 56 1 0 5.116522 5.184593 -0.136154 57 1 0 4.110980 5.643274 -1.335074 58 1 0 3.596043 5.660458 0.208655 59 1 0 3.315096 2.641172 0.897178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2755322 0.1467629 0.1147615 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.8239528014 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000015 0.000102 -0.000252 Rot= 1.000000 0.000066 -0.000025 -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) = -1298.98454224 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15924156D+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 0.000029579 -0.000541654 0.000431715 2 6 0.000004520 -0.000212911 0.000211883 3 6 -0.000043014 -0.000115211 -0.000036924 4 6 0.000150731 0.000023560 0.000028179 5 6 -0.000456382 0.000122824 -0.000073541 6 6 -0.000394727 0.000680863 0.000057252 7 1 -0.000157849 0.000070016 -0.000028456 8 1 0.000078031 0.000003858 -0.000015147 9 1 -0.000029509 0.000012300 -0.000031813 10 1 0.000020318 0.000135627 0.000099725 11 1 0.000335698 -0.000296985 0.000013424 12 1 0.000600409 -0.000413498 0.000036323 13 6 -0.000596585 0.000870780 -0.000183399 14 1 0.000009389 0.000043289 -0.000040354 15 1 0.000133646 -0.000040527 -0.000017148 16 1 0.000532713 -0.000345253 -0.000017991 17 6 0.000790422 0.000084193 0.000287098 18 1 0.000154524 0.000133150 0.000052831 19 1 -0.000342842 -0.000647491 -0.000053660 20 1 -0.000434641 0.000392513 -0.000439109 21 6 -0.000010832 0.000086204 0.000012697 22 1 -0.000012684 -0.000007538 -0.000005754 23 1 0.000031831 -0.000007889 0.000000116 24 1 0.000052508 -0.000032925 0.000006987 25 6 0.000015869 0.000098963 -0.000095609 26 1 0.000023126 -0.000020921 -0.000007112 27 1 0.000040623 -0.000033849 -0.000017238 28 6 -0.000014547 0.000159337 0.000095617 29 1 -0.000008403 -0.000022058 -0.000022353 30 1 -0.000005109 -0.000043672 -0.000062910 31 6 -0.000104570 0.000142266 -0.000083311 32 1 -0.000004051 0.000059475 -0.000024018 33 6 0.000084791 0.000222386 -0.000032330 34 6 -0.000014031 -0.000247504 0.000002629 35 1 -0.000001710 0.000036141 -0.000061357 36 1 -0.000130354 0.000040479 -0.000010578 37 1 0.000138755 0.000013976 0.000057885 38 6 -0.000010005 -0.000038864 0.000116177 39 1 -0.000010021 -0.000029591 0.000001880 40 1 -0.000002681 0.000101710 -0.000113322 41 6 -0.000143576 -0.000323413 0.000433760 42 1 -0.000054473 0.000041979 0.000059841 43 1 -0.000110697 0.000449849 -0.000302688 44 6 0.001926964 -0.001446211 0.001670040 45 6 -0.002916385 0.001797467 -0.001371546 46 1 0.000434003 0.000004728 -0.000341744 47 6 -0.000460983 -0.000116646 -0.000237408 48 1 -0.000063899 -0.000107839 0.000001518 49 1 0.000340610 0.000132579 0.000212599 50 1 0.000058371 0.000036627 0.000010571 51 6 0.001334722 -0.000242801 -0.000022162 52 1 -0.000152315 -0.000202291 -0.000192819 53 1 -0.000209247 -0.000101081 0.000207677 54 17 -0.000608513 -0.000140783 -0.000045393 55 7 -0.001109387 0.001723903 -0.002949537 56 1 0.000340766 0.000359726 0.000094310 57 1 0.000572922 -0.001854801 0.002694931 58 1 0.000475012 -0.000323890 0.000069183 59 1 -0.000096831 -0.000122670 -0.000030116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949537 RMS 0.000565508 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 = 0.17328 NET REACTION COORDINATE UP TO THIS POINT = 58.34451 # 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 2.682107 1.149612 -0.516151 2 6 0 1.635538 -0.020915 -0.545572 3 6 0 1.637061 -0.951415 0.689215 4 6 0 1.516625 -0.126188 1.978871 5 6 0 2.613908 0.941836 2.049447 6 6 0 2.546517 1.865818 0.841392 7 1 0 0.678023 0.515484 -0.507409 8 1 0 0.556716 0.396545 2.004207 9 1 0 1.554291 -0.787560 2.851906 10 1 0 2.467403 1.519844 2.967846 11 1 0 3.605210 0.484773 2.141282 12 1 0 1.584472 2.393903 0.859326 13 6 0 2.315825 2.170718 -1.607668 14 1 0 2.894915 3.084525 -1.447120 15 1 0 2.542255 1.805653 -2.613593 16 1 0 1.255755 2.437558 -1.568856 17 6 0 4.134287 0.717954 -0.759552 18 1 0 4.247569 0.166834 -1.697727 19 1 0 4.752851 1.614563 -0.841593 20 1 0 4.556300 0.110824 0.041357 21 6 0 2.841027 -1.894659 0.806905 22 1 0 2.639310 -2.677914 1.543716 23 1 0 3.120207 -2.380247 -0.130950 24 1 0 3.720318 -1.359409 1.158612 25 6 0 1.635756 -0.814525 -1.841889 26 1 0 1.544047 -0.166188 -2.715008 27 1 0 2.548299 -1.401520 -1.972562 28 6 0 0.383116 -1.775739 -1.899233 29 1 0 -0.504440 -1.139361 -1.909734 30 1 0 0.419666 -2.386894 -2.802309 31 6 0 0.271544 -1.910762 0.595707 32 1 0 0.368477 -2.627808 1.416602 33 6 0 0.473738 -2.569213 -0.677092 34 6 0 0.905666 -3.969851 -0.757589 35 1 0 1.547043 -4.171237 -1.619236 36 1 0 1.333258 -4.351017 0.169693 37 1 0 -0.025314 -4.536537 -0.936520 38 6 0 -1.047957 -1.132208 0.741169 39 1 0 -1.098883 -0.759141 1.765627 40 1 0 -1.067606 -0.254489 0.091123 41 6 0 -2.301267 -1.976530 0.461772 42 1 0 -2.285767 -2.344908 -0.571441 43 1 0 -2.316192 -2.855725 1.115691 44 6 0 -3.535921 -1.130145 0.681847 45 6 0 -3.998761 -0.391408 -0.339803 46 1 0 -3.499322 -0.478224 -1.304579 47 6 0 -4.097729 -1.145841 2.072540 48 1 0 -4.509809 -2.133693 2.302657 49 1 0 -3.317188 -0.950733 2.815111 50 1 0 -4.885931 -0.411647 2.228697 51 6 0 -5.093862 0.610917 -0.305606 52 1 0 -5.769903 0.504412 -1.153941 53 1 0 -5.674749 0.592889 0.613745 54 17 0 -4.398230 2.280767 -0.445442 55 7 0 4.157980 5.135772 -0.453330 56 1 0 5.125870 5.198840 -0.150693 57 1 0 4.107305 5.598779 -1.351293 58 1 0 3.610754 5.692357 0.195873 59 1 0 3.316718 2.641359 0.896839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754983 0.1466472 0.1146913 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.5380971872 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000178 0.000017 -0.000206 Rot= 1.000000 0.000074 -0.000017 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) = -1298.98455790 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16231547D+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 -0.000237093 0.000471387 -0.000249243 2 6 0.000043965 0.000707328 -0.000226298 3 6 0.000305600 0.000124994 0.000154750 4 6 -0.000477977 -0.000061000 0.000156844 5 6 0.000870161 0.000062876 0.000092088 6 6 0.000484649 -0.000795543 0.000110710 7 1 0.000314953 -0.000235022 0.000010852 8 1 0.000144616 -0.000144614 -0.000011855 9 1 -0.000034290 0.000097301 -0.000112367 10 1 -0.000034069 -0.000321828 -0.000207905 11 1 -0.000501125 0.000378689 -0.000013960 12 1 -0.000453700 0.000334655 -0.000037333 13 6 0.000787311 -0.001037737 0.000341839 14 1 0.000209268 0.000229877 0.000065299 15 1 0.000071036 -0.000047322 -0.000164003 16 1 -0.000985206 0.000313271 0.000003686 17 6 -0.000326315 0.000040557 -0.000237085 18 1 0.000016326 -0.000129124 0.000091728 19 1 0.000388303 0.000441301 -0.000011661 20 1 0.000036792 -0.000361248 0.000177921 21 6 -0.000181386 -0.000123221 -0.000151406 22 1 0.000001748 -0.000035001 0.000026611 23 1 -0.000027731 0.000014781 0.000007294 24 1 0.000098889 0.000135200 0.000072937 25 6 0.000016245 0.000027780 0.000038659 26 1 0.000010968 0.000001702 0.000014027 27 1 -0.000038671 0.000028350 0.000010696 28 6 0.000206140 -0.000142510 0.000235146 29 1 0.000024952 -0.000030847 0.000018986 30 1 -0.000011665 0.000058187 0.000092889 31 6 -0.000050818 0.000009159 0.000482436 32 1 0.000021515 0.000018836 -0.000025497 33 6 -0.000240751 -0.000294554 -0.000710143 34 6 0.000165226 0.000410550 0.000064024 35 1 0.000033632 -0.000022651 0.000180558 36 1 0.000070161 0.000001294 -0.000213444 37 1 -0.000230760 -0.000009567 -0.000021079 38 6 -0.000029021 0.000421299 -0.000263808 39 1 0.000032108 0.000041446 0.000011100 40 1 0.000054025 -0.000234944 0.000236550 41 6 0.000018013 0.000343930 -0.000288105 42 1 0.000033888 -0.000055759 -0.000013621 43 1 0.000043543 -0.000299695 0.000214264 44 6 -0.001176230 0.000889919 -0.000847466 45 6 0.001234842 -0.000992070 0.000763520 46 1 -0.000189794 0.000004595 0.000195818 47 6 0.000452868 0.000055524 -0.000258339 48 1 -0.000196498 -0.000472578 0.000131876 49 1 0.000331313 -0.000053593 0.000215052 50 1 -0.000367228 0.000400904 -0.000065005 51 6 -0.000613801 -0.000056357 0.000151048 52 1 0.000012441 0.000031787 -0.000011707 53 1 0.000090026 0.000015824 -0.000104554 54 17 -0.000493445 -0.000090779 -0.000048804 55 7 0.001795683 -0.000723123 0.002936380 56 1 -0.001621564 -0.000146011 -0.000214981 57 1 -0.000422854 0.001274951 -0.002047010 58 1 0.000542959 -0.000473113 -0.000791412 59 1 -0.000022169 0.000001554 0.000042505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936380 RMS 0.000474599 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 = 0.17107 NET REACTION COORDINATE UP TO THIS POINT = 58.51559 # 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 2.682492 1.150903 -0.515385 2 6 0 1.638022 -0.018683 -0.545178 3 6 0 1.638848 -0.950746 0.689986 4 6 0 1.516551 -0.127097 1.979634 5 6 0 2.614631 0.941135 2.050446 6 6 0 2.547288 1.864523 0.843123 7 1 0 0.680607 0.515507 -0.506485 8 1 0 0.557080 0.395069 2.004449 9 1 0 1.553938 -0.788384 2.852346 10 1 0 2.464977 1.516172 2.968949 11 1 0 3.604988 0.486865 2.144070 12 1 0 1.584603 2.395167 0.860715 13 6 0 2.316644 2.169192 -1.606001 14 1 0 2.893335 3.084783 -1.441469 15 1 0 2.549420 1.807319 -2.612297 16 1 0 1.252984 2.436102 -1.572018 17 6 0 4.134888 0.718743 -0.759060 18 1 0 4.247809 0.163796 -1.694916 19 1 0 4.756496 1.615010 -0.842999 20 1 0 4.556477 0.110449 0.042853 21 6 0 2.841430 -1.895083 0.807142 22 1 0 2.639671 -2.677835 1.544688 23 1 0 3.119418 -2.381053 -0.130628 24 1 0 3.721414 -1.359477 1.158194 25 6 0 1.637518 -0.813135 -1.840955 26 1 0 1.546248 -0.165113 -2.714381 27 1 0 2.549689 -1.400480 -1.971562 28 6 0 0.384811 -1.774048 -1.898379 29 1 0 -0.502556 -1.137578 -1.910342 30 1 0 0.421852 -2.384816 -2.801537 31 6 0 0.270823 -1.909706 0.596002 32 1 0 0.367750 -2.626814 1.416686 33 6 0 0.472262 -2.568438 -0.678399 34 6 0 0.905015 -3.967719 -0.759502 35 1 0 1.550917 -4.167954 -1.617899 36 1 0 1.327692 -4.353626 0.167519 37 1 0 -0.027624 -4.532045 -0.945835 38 6 0 -1.048522 -1.130036 0.740545 39 1 0 -1.098982 -0.756706 1.764928 40 1 0 -1.066289 -0.253134 0.091378 41 6 0 -2.301780 -1.975104 0.460868 42 1 0 -2.285360 -2.344095 -0.572338 43 1 0 -2.315107 -2.855127 1.114988 44 6 0 -3.538188 -1.130469 0.681365 45 6 0 -3.998812 -0.392092 -0.339154 46 1 0 -3.501157 -0.479075 -1.304118 47 6 0 -4.097209 -1.147349 2.072944 48 1 0 -4.491538 -2.142311 2.310180 49 1 0 -3.317987 -0.933785 2.813181 50 1 0 -4.899468 -0.425724 2.224675 51 6 0 -5.096325 0.608923 -0.305277 52 1 0 -5.772178 0.501309 -1.153880 53 1 0 -5.676870 0.590374 0.614050 54 17 0 -4.402497 2.279987 -0.445393 55 7 0 4.165134 5.132332 -0.454948 56 1 0 5.132214 5.221566 -0.169472 57 1 0 4.088508 5.563430 -1.376620 58 1 0 3.622319 5.707290 0.179496 59 1 0 3.317561 2.640165 0.899483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756808 0.1465061 0.1146402 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.4511776209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000077 -0.000001 -0.000262 Rot= 1.000000 0.000082 -0.000025 -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) = -1298.98452170 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16663459D+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 0.000547235 -0.000412873 0.000325396 2 6 -0.000221028 -0.000928089 0.000238884 3 6 -0.000376445 -0.000054527 -0.000347778 4 6 0.000411212 -0.000062898 -0.000084224 5 6 -0.000638266 -0.000211967 0.000008494 6 6 -0.000308818 0.000797283 -0.000047877 7 1 -0.000284326 0.000203457 0.000022320 8 1 -0.000131974 0.000143343 -0.000001973 9 1 -0.000002981 -0.000044577 0.000032912 10 1 0.000028180 0.000375169 0.000213560 11 1 0.000478477 -0.000339530 -0.000015927 12 1 0.000430968 -0.000298062 0.000020485 13 6 -0.000725835 0.001117626 -0.000466109 14 1 -0.000113992 -0.000173994 -0.000117781 15 1 -0.000149251 -0.000029994 0.000237453 16 1 0.001053396 -0.000356345 -0.000013318 17 6 0.000590853 0.000060159 0.000379768 18 1 -0.000056899 0.000050329 -0.000121185 19 1 -0.000323248 -0.000387324 0.000118755 20 1 -0.000227577 0.000291382 -0.000246107 21 6 0.000073828 0.000074445 0.000174699 22 1 0.000027028 0.000029058 -0.000044889 23 1 0.000035987 -0.000035793 -0.000073782 24 1 -0.000118547 -0.000103679 -0.000028539 25 6 0.000065822 0.000074632 -0.000020236 26 1 -0.000022346 -0.000017403 0.000008108 27 1 0.000027869 -0.000028678 0.000011367 28 6 -0.000109497 0.000256262 -0.000700800 29 1 -0.000034055 0.000056647 0.000044953 30 1 0.000004045 0.000050953 -0.000065165 31 6 0.000022037 -0.000135945 -0.000496138 32 1 -0.000034669 -0.000017184 -0.000012497 33 6 0.000535290 0.000476937 0.001231978 34 6 -0.000662571 -0.000515611 -0.000334147 35 1 -0.000059242 0.000017007 -0.000036021 36 1 0.000025855 0.000077142 0.000165896 37 1 0.000550648 0.000177859 0.000085426 38 6 0.000226447 -0.000404038 0.000297107 39 1 -0.000091877 -0.000001202 0.000020585 40 1 -0.000094911 0.000360184 -0.000307345 41 6 0.000171031 0.000007824 0.000055779 42 1 -0.000015797 0.000064485 0.000077254 43 1 0.000025620 0.000102542 -0.000052457 44 6 0.000323011 -0.000363894 0.000371994 45 6 -0.000580085 0.000335728 -0.000235616 46 1 0.000121333 0.000003231 -0.000084874 47 6 -0.000259520 -0.000093909 0.000203467 48 1 0.000093110 0.000421964 -0.000066893 49 1 -0.000175733 -0.000089752 -0.000132216 50 1 0.000316860 -0.000169171 0.000027230 51 6 -0.000170882 -0.000111547 -0.000116142 52 1 0.000110564 0.000047913 0.000100435 53 1 0.000027253 0.000024739 -0.000016567 54 17 -0.000584088 -0.000258941 -0.000034625 55 7 -0.001787995 0.001729535 -0.005109940 56 1 0.001808310 0.000080013 -0.000032320 57 1 0.000844645 -0.001950856 0.004875200 58 1 -0.000570879 0.000108403 0.000128575 59 1 -0.000043580 -0.000018467 -0.000014590 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109940 RMS 0.000669660 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 = 0.16987 NET REACTION COORDINATE UP TO THIS POINT = 58.68545 # 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 2.685496 1.150131 -0.512641 2 6 0 1.637740 -0.019985 -0.544065 3 6 0 1.637995 -0.951462 0.689747 4 6 0 1.516937 -0.128041 1.980154 5 6 0 2.615036 0.939263 2.053104 6 6 0 2.549444 1.864621 0.845595 7 1 0 0.680893 0.517053 -0.505441 8 1 0 0.557342 0.395484 2.004348 9 1 0 1.553078 -0.790141 2.852793 10 1 0 2.466882 1.516709 2.971573 11 1 0 3.605671 0.482356 2.146619 12 1 0 1.587550 2.393869 0.863096 13 6 0 2.320441 2.171058 -1.604342 14 1 0 2.896990 3.085678 -1.440070 15 1 0 2.552213 1.807647 -2.609716 16 1 0 1.258909 2.435532 -1.569488 17 6 0 4.137577 0.717736 -0.755353 18 1 0 4.250183 0.165385 -1.692958 19 1 0 4.757470 1.614119 -0.836345 20 1 0 4.558539 0.109196 0.045832 21 6 0 2.840704 -1.896136 0.807665 22 1 0 2.638694 -2.678271 1.545507 23 1 0 3.118976 -2.383186 -0.129776 24 1 0 3.720423 -1.361209 1.158657 25 6 0 1.638327 -0.811789 -1.841111 26 1 0 1.548119 -0.162424 -2.713474 27 1 0 2.550446 -1.399395 -1.971441 28 6 0 0.384908 -1.771085 -1.899952 29 1 0 -0.501781 -1.133363 -1.909276 30 1 0 0.420949 -2.380748 -2.803658 31 6 0 0.270670 -1.909069 0.594719 32 1 0 0.366412 -2.627228 1.414784 33 6 0 0.473705 -2.565691 -0.678038 34 6 0 0.903965 -3.966348 -0.762119 35 1 0 1.552558 -4.164683 -1.618619 36 1 0 1.323880 -4.353693 0.166105 37 1 0 -0.026082 -4.529214 -0.953775 38 6 0 -1.048129 -1.129182 0.740392 39 1 0 -1.100092 -0.756464 1.765084 40 1 0 -1.067247 -0.250784 0.091357 41 6 0 -2.301147 -1.973442 0.459745 42 1 0 -2.284875 -2.340083 -0.574047 43 1 0 -2.313547 -2.854761 1.112134 44 6 0 -3.538886 -1.130486 0.681593 45 6 0 -4.001865 -0.392618 -0.338904 46 1 0 -3.502915 -0.478815 -1.303813 47 6 0 -4.096424 -1.147243 2.073759 48 1 0 -4.467054 -2.149988 2.321967 49 1 0 -3.319931 -0.907160 2.811440 50 1 0 -4.916050 -0.442263 2.219171 51 6 0 -5.100230 0.607209 -0.305268 52 1 0 -5.774845 0.499880 -1.153690 53 1 0 -5.680771 0.589132 0.613939 54 17 0 -4.407095 2.278253 -0.445248 55 7 0 4.167773 5.132610 -0.463592 56 1 0 5.141457 5.214166 -0.183501 57 1 0 4.100550 5.558490 -1.377156 58 1 0 3.632923 5.716430 0.170417 59 1 0 3.319786 2.639829 0.902463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2757743 0.1463406 0.1145664 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.2444577931 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000298 0.000077 -0.000016 Rot= 1.000000 0.000018 -0.000003 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) = -1298.98453309 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16639258D+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 -0.000360828 0.000091303 -0.000173423 2 6 0.000439352 0.000897079 -0.000053368 3 6 0.000263720 -0.000043837 0.000155419 4 6 -0.000452302 0.000122301 0.000206420 5 6 0.000442474 0.000321072 -0.000059739 6 6 0.000218381 -0.000588329 0.000144441 7 1 0.000196002 -0.000148247 -0.000016474 8 1 0.000220960 -0.000146076 0.000059107 9 1 -0.000057732 0.000102224 -0.000186938 10 1 -0.000021493 -0.000296874 -0.000205043 11 1 -0.000222592 0.000196021 -0.000049340 12 1 -0.000255034 0.000175450 0.000002858 13 6 0.000431630 -0.000800559 0.000373101 14 1 0.000188250 0.000259978 0.000031502 15 1 0.000007846 -0.000037751 -0.000124741 16 1 -0.000521144 0.000221854 -0.000008477 17 6 -0.000102650 -0.000160417 0.000038542 18 1 0.000102006 0.000030822 0.000054488 19 1 0.000192499 0.000140205 -0.000055248 20 1 -0.000092885 -0.000066821 -0.000037904 21 6 -0.000170489 -0.000139947 -0.000200228 22 1 -0.000053613 -0.000066932 0.000025577 23 1 -0.000015381 0.000064182 0.000045250 24 1 0.000152125 0.000131279 0.000046886 25 6 0.000016508 0.000010048 0.000068652 26 1 0.000014538 0.000058400 -0.000042837 27 1 -0.000008297 -0.000023635 -0.000014312 28 6 0.000071626 0.000108538 0.000597814 29 1 0.000042293 -0.000067825 -0.000088848 30 1 -0.000043395 -0.000127031 -0.000026951 31 6 -0.000129151 0.000097060 0.000772304 32 1 0.000015155 0.000056789 -0.000007782 33 6 -0.000260101 -0.000341725 -0.001390000 34 6 0.000477599 0.000373848 0.000527996 35 1 0.000144339 0.000042590 -0.000128716 36 1 -0.000054455 0.000009224 -0.000181610 37 1 -0.000495196 -0.000281753 0.000007412 38 6 -0.000161819 0.000525803 -0.000138745 39 1 0.000149314 -0.000079125 -0.000062937 40 1 0.000084369 -0.000215218 0.000142023 41 6 -0.000087776 -0.000044565 0.000108301 42 1 -0.000026419 -0.000038894 -0.000044703 43 1 -0.000042066 0.000088308 -0.000061386 44 6 0.000102945 -0.000170788 0.000047965 45 6 -0.000000247 -0.000154618 -0.000128475 46 1 -0.000128787 0.000049501 0.000134311 47 6 -0.000172130 -0.000092289 0.001078525 48 1 0.000323526 0.001243124 -0.000266114 49 1 -0.001047237 -0.000369676 -0.000771997 50 1 0.000954576 -0.000699176 -0.000003515 51 6 0.000216271 0.000004618 0.000277757 52 1 -0.000302073 -0.000083371 -0.000342670 53 1 -0.000027471 -0.000065433 0.000031284 54 17 -0.000510592 -0.000073102 -0.000037827 55 7 0.002956242 -0.001054719 0.003374239 56 1 -0.001815262 -0.000490824 0.000023703 57 1 -0.000764450 0.001703650 -0.003440202 58 1 -0.000064451 -0.000189714 -0.000094868 59 1 0.000042972 0.000034001 0.000069540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440202 RMS 0.000563165 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 = 0.16110 NET REACTION COORDINATE UP TO THIS POINT = 58.84656 # 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 2.685867 1.150928 -0.512056 2 6 0 1.639851 -0.017220 -0.543885 3 6 0 1.638811 -0.950409 0.690217 4 6 0 1.516643 -0.127179 1.980288 5 6 0 2.616100 0.939594 2.053037 6 6 0 2.550459 1.864142 0.846859 7 1 0 0.683215 0.518182 -0.505169 8 1 0 0.558133 0.396440 2.004901 9 1 0 1.552170 -0.789586 2.852212 10 1 0 2.467982 1.514533 2.972078 11 1 0 3.605961 0.482456 2.146616 12 1 0 1.589037 2.395961 0.864677 13 6 0 2.322706 2.170800 -1.603180 14 1 0 2.903833 3.084588 -1.441104 15 1 0 2.552447 1.806323 -2.609022 16 1 0 1.260873 2.440700 -1.567480 17 6 0 4.138559 0.717564 -0.752779 18 1 0 4.253653 0.165172 -1.689830 19 1 0 4.760471 1.613699 -0.833208 20 1 0 4.558062 0.108574 0.049593 21 6 0 2.839787 -1.896609 0.807443 22 1 0 2.636969 -2.677624 1.546312 23 1 0 3.116571 -2.384552 -0.129828 24 1 0 3.720898 -1.361821 1.156780 25 6 0 1.638989 -0.810071 -1.840818 26 1 0 1.549275 -0.160461 -2.713179 27 1 0 2.550508 -1.398485 -1.971774 28 6 0 0.384975 -1.768792 -1.899601 29 1 0 -0.501071 -1.130568 -1.910008 30 1 0 0.420249 -2.377794 -2.804110 31 6 0 0.270397 -1.908023 0.594584 32 1 0 0.366199 -2.626184 1.414417 33 6 0 0.471630 -2.565369 -0.680966 34 6 0 0.903558 -3.964810 -0.763066 35 1 0 1.551836 -4.163055 -1.620311 36 1 0 1.322586 -4.352263 0.164548 37 1 0 -0.029073 -4.528006 -0.953887 38 6 0 -1.048295 -1.127422 0.740006 39 1 0 -1.098665 -0.755388 1.764696 40 1 0 -1.066380 -0.249769 0.091237 41 6 0 -2.301118 -1.972784 0.459821 42 1 0 -2.284944 -2.338797 -0.574260 43 1 0 -2.313155 -2.854038 1.111389 44 6 0 -3.538925 -1.130976 0.682292 45 6 0 -4.005094 -0.395062 -0.338790 46 1 0 -3.508082 -0.481916 -1.304434 47 6 0 -4.094675 -1.145810 2.075216 48 1 0 -4.457311 -2.148988 2.328183 49 1 0 -3.320501 -0.896525 2.810694 50 1 0 -4.918493 -0.446893 2.218264 51 6 0 -5.103210 0.603811 -0.305049 52 1 0 -5.778728 0.492936 -1.153981 53 1 0 -5.684665 0.584595 0.613977 54 17 0 -4.412911 2.275568 -0.445855 55 7 0 4.178947 5.131447 -0.468550 56 1 0 5.147932 5.193544 -0.182625 57 1 0 4.107623 5.591731 -1.371319 58 1 0 3.645450 5.695894 0.182374 59 1 0 3.322429 2.638304 0.905301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2759895 0.1461364 0.1144847 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.0969273623 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000225 0.000041 0.000167 Rot= 1.000000 -0.000025 0.000004 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) = -1298.98457873 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16103139D+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 0.000661750 -0.000011916 0.000207565 2 6 -0.000074853 -0.000881341 0.000168099 3 6 -0.000415638 -0.000027244 -0.000376203 4 6 0.000474795 -0.000117471 0.000017618 5 6 -0.000223173 -0.000561692 0.000254510 6 6 0.000082925 0.000676267 -0.000157583 7 1 -0.000350166 0.000231144 0.000014760 8 1 -0.000255623 0.000143270 -0.000036649 9 1 0.000013177 0.000004376 0.000087549 10 1 -0.000045390 0.000205598 0.000154077 11 1 0.000097419 -0.000045416 -0.000081477 12 1 0.000162030 -0.000132027 -0.000003338 13 6 0.000086107 0.000793536 -0.000096503 14 1 -0.000306452 -0.000345130 -0.000086193 15 1 -0.000114356 -0.000014571 0.000095591 16 1 0.000474134 -0.000135567 -0.000028996 17 6 0.000417443 0.000203226 0.000287444 18 1 -0.000036311 -0.000067279 -0.000066021 19 1 -0.000239366 -0.000266235 0.000037747 20 1 -0.000248002 0.000160787 -0.000312233 21 6 0.000202850 0.000182645 0.000105745 22 1 0.000050817 -0.000060980 0.000003663 23 1 -0.000025645 0.000028741 -0.000007913 24 1 -0.000093312 -0.000142758 0.000013730 25 6 0.000216453 0.000124555 0.000098183 26 1 -0.000062548 -0.000053680 -0.000022231 27 1 0.000005514 -0.000004629 0.000028601 28 6 -0.000132129 0.000143631 -0.000776625 29 1 -0.000091927 0.000040787 0.000055098 30 1 0.000046318 0.000040134 -0.000010855 31 6 -0.000011001 0.000022772 -0.000648220 32 1 -0.000022570 -0.000049609 -0.000013901 33 6 0.000416931 0.000611310 0.001504527 34 6 -0.000887974 -0.000365246 -0.000714370 35 1 -0.000074985 -0.000073254 0.000063677 36 1 0.000169961 -0.000035782 0.000289007 37 1 0.000654056 0.000217237 0.000097148 38 6 0.000165206 -0.000359235 0.000132739 39 1 -0.000046411 0.000055324 0.000090784 40 1 -0.000055956 0.000174746 -0.000147074 41 6 0.000069376 0.000375968 -0.000149152 42 1 -0.000014808 -0.000030581 -0.000022978 43 1 0.000055749 -0.000165431 0.000166516 44 6 -0.000348761 0.000212108 -0.000326111 45 6 0.000646925 -0.000558851 0.000313571 46 1 -0.000001651 -0.000029508 0.000046357 47 6 0.000081860 0.000033029 0.000493886 48 1 0.000063579 0.000543103 -0.000135917 49 1 -0.000479936 -0.000249345 -0.000352188 50 1 0.000408250 -0.000237455 0.000043541 51 6 -0.000988876 -0.000173070 -0.000143000 52 1 0.000215120 0.000247172 0.000266116 53 1 0.000145722 0.000042082 -0.000108199 54 17 -0.000535408 -0.000118080 -0.000069465 55 7 -0.001704050 0.000372964 -0.002109885 56 1 0.001694805 0.000232854 0.000130067 57 1 0.000743171 -0.000755167 0.001062012 58 1 -0.000444034 0.000088779 0.000797179 59 1 -0.000191130 -0.000139594 -0.000123830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109885 RMS 0.000404763 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 = 0.16857 NET REACTION COORDINATE UP TO THIS POINT = 59.01512 # 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 2.688115 1.150938 -0.512185 2 6 0 1.638981 -0.018519 -0.544059 3 6 0 1.637762 -0.950431 0.689577 4 6 0 1.516424 -0.126778 1.979817 5 6 0 2.616100 0.938824 2.053345 6 6 0 2.552177 1.865112 0.846097 7 1 0 0.682475 0.520376 -0.506304 8 1 0 0.557394 0.398331 2.003133 9 1 0 1.550732 -0.788129 2.852746 10 1 0 2.468464 1.515414 2.972110 11 1 0 3.605616 0.481811 2.146214 12 1 0 1.591624 2.396936 0.863673 13 6 0 2.325273 2.171916 -1.603954 14 1 0 2.911719 3.081938 -1.448506 15 1 0 2.544841 1.802846 -2.610048 16 1 0 1.266231 2.448112 -1.562244 17 6 0 4.139521 0.716891 -0.753427 18 1 0 4.253793 0.162863 -1.689740 19 1 0 4.760199 1.612190 -0.835316 20 1 0 4.558564 0.108765 0.048433 21 6 0 2.839573 -1.896065 0.807799 22 1 0 2.636958 -2.676754 1.547180 23 1 0 3.115408 -2.384996 -0.129411 24 1 0 3.720665 -1.362225 1.156808 25 6 0 1.639408 -0.809967 -1.841148 26 1 0 1.549542 -0.160537 -2.713633 27 1 0 2.551031 -1.398421 -1.971621 28 6 0 0.385046 -1.768230 -1.900779 29 1 0 -0.501343 -1.129746 -1.910504 30 1 0 0.420817 -2.377942 -2.804504 31 6 0 0.270027 -1.906769 0.593965 32 1 0 0.365744 -2.625075 1.413962 33 6 0 0.473311 -2.562920 -0.678604 34 6 0 0.901685 -3.964503 -0.762820 35 1 0 1.547243 -4.164853 -1.621334 36 1 0 1.325934 -4.349831 0.165134 37 1 0 -0.028470 -4.528062 -0.949104 38 6 0 -1.048301 -1.126535 0.739538 39 1 0 -1.098837 -0.751593 1.763715 40 1 0 -1.067527 -0.249361 0.088971 41 6 0 -2.300943 -1.972432 0.460592 42 1 0 -2.285007 -2.341149 -0.572794 43 1 0 -2.310939 -2.853291 1.114698 44 6 0 -3.539312 -1.130883 0.682582 45 6 0 -4.004720 -0.396289 -0.338625 46 1 0 -3.509355 -0.485179 -1.304693 47 6 0 -4.093856 -1.144509 2.076055 48 1 0 -4.480770 -2.138665 2.321019 49 1 0 -3.315056 -0.922296 2.811958 50 1 0 -4.898544 -0.427971 2.227534 51 6 0 -5.105509 0.601316 -0.304990 52 1 0 -5.780338 0.491498 -1.152628 53 1 0 -5.684943 0.581834 0.614774 54 17 0 -4.415303 2.274407 -0.446372 55 7 0 4.179740 5.131661 -0.470438 56 1 0 5.154367 5.169153 -0.177591 57 1 0 4.124108 5.634358 -1.348821 58 1 0 3.644131 5.664079 0.209607 59 1 0 3.324228 2.637812 0.903489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760852 0.1460602 0.1144587 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2122.0295227440 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000156 -0.000027 0.000281 Rot= 1.000000 -0.000060 0.000009 0.000031 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) = -1298.98458277 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15914470D+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 -0.000640742 -0.000057378 -0.000232153 2 6 0.000220047 0.001244676 -0.000052655 3 6 0.000176874 0.000195700 0.000183695 4 6 -0.000437619 0.000322075 0.000032721 5 6 -0.000099544 0.000687286 -0.000241968 6 6 -0.000034815 -0.000814493 0.000247333 7 1 0.000462267 -0.000384430 0.000024455 8 1 0.000377372 -0.000211720 0.000023061 9 1 -0.000028649 -0.000044621 -0.000076925 10 1 -0.000035326 -0.000140189 -0.000074328 11 1 0.000308768 -0.000184349 0.000039292 12 1 -0.000220126 0.000074931 -0.000031477 13 6 -0.000065737 -0.000490144 0.000163561 14 1 0.000236046 0.000339631 0.000089493 15 1 0.000098236 -0.000000696 -0.000079445 16 1 -0.000142389 -0.000033403 0.000020682 17 6 -0.000069801 -0.000314835 -0.000127593 18 1 -0.000045806 0.000059530 -0.000049607 19 1 0.000347269 0.000324538 -0.000048009 20 1 0.000083365 -0.000188949 0.000235870 21 6 -0.000252053 -0.000248036 -0.000181277 22 1 -0.000011466 -0.000040656 -0.000035414 23 1 0.000048022 0.000063357 0.000091618 24 1 0.000149157 0.000166805 0.000051216 25 6 -0.000038791 -0.000040700 -0.000132242 26 1 0.000058601 0.000012152 0.000047096 27 1 -0.000030646 0.000008150 0.000004042 28 6 0.000031066 0.000094457 0.000780537 29 1 0.000165297 -0.000134682 -0.000053040 30 1 -0.000018636 -0.000114929 0.000011081 31 6 0.000084377 0.000110290 0.000943243 32 1 -0.000048054 0.000046062 -0.000025629 33 6 -0.000562878 -0.000658701 -0.001879854 34 6 0.001108910 0.000459518 0.000940730 35 1 0.000084267 0.000108494 -0.000036800 36 1 -0.000269576 0.000087437 -0.000574798 37 1 -0.000755113 -0.000309913 0.000001309 38 6 -0.000220445 0.000496242 -0.000161430 39 1 0.000014770 -0.000202540 -0.000189464 40 1 0.000028154 -0.000178382 0.000101960 41 6 0.000068201 -0.000453524 0.000339742 42 1 0.000005994 0.000090525 0.000127244 43 1 -0.000114495 0.000376503 -0.000282699 44 6 0.000397581 -0.000273470 0.000378300 45 6 -0.000599897 0.000139820 -0.000287813 46 1 0.000085466 0.000066554 -0.000035266 47 6 0.000178016 0.000006520 -0.000497395 48 1 -0.000272240 -0.000617913 -0.000024730 49 1 0.000636031 0.000117811 0.000466394 50 1 -0.000515975 0.000585371 0.000017621 51 6 0.000650679 0.000058761 0.000400576 52 1 -0.000375906 -0.000009658 -0.000458444 53 1 -0.000079870 0.000038382 0.000077176 54 17 -0.000699283 -0.000382004 -0.000027207 55 7 0.003021986 0.000031826 0.002315641 56 1 -0.003683519 0.000100512 -0.000583736 57 1 -0.000416578 0.000495426 -0.000356370 58 1 0.001356796 -0.000718993 -0.001465400 59 1 0.000302359 0.000239965 0.000147482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683519 RMS 0.000552805 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 = 0.17853 NET REACTION COORDINATE UP TO THIS POINT = 59.19366 # 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 2.687261 1.151329 -0.512997 2 6 0 1.640478 -0.016428 -0.544071 3 6 0 1.639026 -0.949102 0.690362 4 6 0 1.518035 -0.125445 1.980474 5 6 0 2.616238 0.940864 2.053049 6 6 0 2.551799 1.865048 0.845642 7 1 0 0.683745 0.519244 -0.506233 8 1 0 0.559120 0.398450 2.004341 9 1 0 1.553387 -0.787402 2.853319 10 1 0 2.468264 1.517876 2.971541 11 1 0 3.606967 0.481881 2.145774 12 1 0 1.590568 2.397606 0.862222 13 6 0 2.323622 2.171857 -1.603431 14 1 0 2.911025 3.081815 -1.449954 15 1 0 2.540346 1.802743 -2.610284 16 1 0 1.264960 2.448694 -1.559169 17 6 0 4.139591 0.716836 -0.755152 18 1 0 4.250758 0.166531 -1.694362 19 1 0 4.762087 1.612517 -0.834886 20 1 0 4.559358 0.104444 0.044451 21 6 0 2.840231 -1.895903 0.807897 22 1 0 2.637152 -2.677536 1.545850 23 1 0 3.117394 -2.382851 -0.129373 24 1 0 3.721010 -1.361848 1.157941 25 6 0 1.639568 -0.810401 -1.840580 26 1 0 1.549340 -0.162389 -2.714036 27 1 0 2.550910 -1.399099 -1.970770 28 6 0 0.385292 -1.769815 -1.900086 29 1 0 -0.501236 -1.132493 -1.912928 30 1 0 0.423313 -2.380805 -2.803342 31 6 0 0.271222 -1.906730 0.594399 32 1 0 0.366623 -2.624669 1.414637 33 6 0 0.471235 -2.565473 -0.681062 34 6 0 0.903735 -3.964740 -0.761677 35 1 0 1.545656 -4.166133 -1.622744 36 1 0 1.329950 -4.348213 0.164188 37 1 0 -0.030510 -4.530111 -0.941412 38 6 0 -1.048320 -1.127090 0.739229 39 1 0 -1.098876 -0.753944 1.763376 40 1 0 -1.067215 -0.250355 0.089264 41 6 0 -2.300902 -1.972801 0.461030 42 1 0 -2.284997 -2.341670 -0.571968 43 1 0 -2.313862 -2.852040 1.114933 44 6 0 -3.538221 -1.129726 0.682558 45 6 0 -4.005657 -0.395702 -0.339162 46 1 0 -3.509500 -0.483623 -1.305236 47 6 0 -4.094423 -1.144070 2.075477 48 1 0 -4.515401 -2.130034 2.303896 49 1 0 -3.308209 -0.958914 2.815827 50 1 0 -4.876370 -0.402047 2.236401 51 6 0 -5.105929 0.602384 -0.304339 52 1 0 -5.782465 0.493837 -1.151420 53 1 0 -5.684625 0.583310 0.616071 54 17 0 -4.416775 2.273913 -0.446574 55 7 0 4.181737 5.129093 -0.471028 56 1 0 5.139418 5.165348 -0.156588 57 1 0 4.138803 5.660713 -1.334886 58 1 0 3.634361 5.642072 0.208753 59 1 0 3.325630 2.637837 0.902867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760940 0.1460296 0.1144400 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.9597469439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000064 -0.000013 0.000154 Rot= 1.000000 -0.000038 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) = -1298.98457826 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15944007D+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 0.000571203 0.000052980 0.000224810 2 6 -0.000215597 -0.000869019 -0.000036049 3 6 -0.000191589 -0.000294541 -0.000255475 4 6 -0.000427166 -0.000286706 0.000108363 5 6 0.001041232 -0.000278046 0.000176912 6 6 0.000253801 0.000492004 -0.000081753 7 1 -0.000248804 0.000202815 0.000055760 8 1 -0.000081159 -0.000038840 0.000043848 9 1 -0.000025956 0.000141665 -0.000192367 10 1 0.000096003 -0.000163467 -0.000105280 11 1 -0.000686159 0.000537645 -0.000000578 12 1 0.000318355 -0.000145757 0.000078875 13 6 0.000049077 -0.000046659 -0.000231248 14 1 0.000220518 0.000278362 0.000050246 15 1 0.000095956 0.000013667 0.000014600 16 1 -0.000224868 -0.000003602 -0.000008771 17 6 0.000072720 0.000044514 -0.000067640 18 1 0.000144124 0.000094390 0.000164555 19 1 -0.000166132 -0.000290998 0.000013863 20 1 -0.000267687 0.000199369 -0.000257410 21 6 -0.000163773 0.000335213 0.000048553 22 1 -0.000012196 -0.000090328 0.000075509 23 1 0.000026202 -0.000089562 -0.000206626 24 1 0.000114988 0.000025307 0.000112274 25 6 0.000049060 0.000019160 0.000130445 26 1 0.000002866 0.000016987 0.000028035 27 1 0.000036831 -0.000021174 0.000004529 28 6 0.000024493 -0.000109159 -0.000832860 29 1 -0.000103816 0.000120291 0.000072453 30 1 -0.000045743 0.000246595 -0.000015679 31 6 -0.000146275 -0.000078384 -0.000529638 32 1 0.000000529 -0.000023801 -0.000062495 33 6 0.000741601 0.000802107 0.001642775 34 6 -0.001282117 -0.000581858 -0.000706433 35 1 -0.000088191 -0.000073152 -0.000001632 36 1 0.000203908 -0.000063037 0.000414396 37 1 0.000947567 0.000424517 0.000068342 38 6 0.000295605 -0.000258683 0.000102037 39 1 -0.000008890 0.000164766 0.000182763 40 1 -0.000039527 0.000201845 -0.000141478 41 6 -0.000192264 0.000366483 -0.000241890 42 1 -0.000054572 -0.000022047 -0.000076621 43 1 0.000100641 -0.000325081 0.000245921 44 6 -0.000203188 0.000322007 -0.000291446 45 6 0.000142626 -0.000267627 0.000182579 46 1 -0.000095263 0.000035715 0.000085105 47 6 -0.000261117 0.000016304 0.000202602 48 1 0.000117844 0.000299756 0.000051271 49 1 -0.000175179 -0.000091571 -0.000150199 50 1 0.000363590 -0.000281411 -0.000090632 51 6 0.000113939 -0.000237512 0.000266128 52 1 -0.000176235 -0.000212017 -0.000184614 53 1 -0.000051573 -0.000093702 0.000005078 54 17 -0.000364342 0.000250950 -0.000060976 55 7 -0.003581629 0.000033573 -0.002902014 56 1 0.004920156 -0.000007960 0.001260227 57 1 0.000133031 -0.000773019 0.000455365 58 1 -0.001219164 0.000642934 0.001120667 59 1 -0.000398293 -0.000263202 0.000042916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004920156 RMS 0.000616228 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 = 0.16849 NET REACTION COORDINATE UP TO THIS POINT = 59.36215 # 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 2.688519 1.150766 -0.512898 2 6 0 1.639792 -0.017883 -0.544482 3 6 0 1.638337 -0.949980 0.689869 4 6 0 1.517040 -0.126004 1.979818 5 6 0 2.618747 0.939949 2.052957 6 6 0 2.553780 1.864373 0.845995 7 1 0 0.683449 0.519094 -0.506299 8 1 0 0.558921 0.398758 2.004790 9 1 0 1.552283 -0.787901 2.852123 10 1 0 2.469405 1.514991 2.971679 11 1 0 3.607973 0.485715 2.147077 12 1 0 1.593208 2.395854 0.863546 13 6 0 2.324745 2.172478 -1.603722 14 1 0 2.912894 3.083421 -1.447722 15 1 0 2.544773 1.804680 -2.610336 16 1 0 1.265056 2.448345 -1.561446 17 6 0 4.139782 0.716732 -0.756527 18 1 0 4.251106 0.170047 -1.697391 19 1 0 4.761577 1.612525 -0.834500 20 1 0 4.560074 0.103324 0.041334 21 6 0 2.840394 -1.894654 0.807948 22 1 0 2.638898 -2.676078 1.546895 23 1 0 3.117312 -2.382764 -0.129387 24 1 0 3.721314 -1.359638 1.157486 25 6 0 1.640294 -0.810732 -1.840926 26 1 0 1.550948 -0.162028 -2.713707 27 1 0 2.551801 -1.399453 -1.970579 28 6 0 0.385984 -1.769171 -1.900630 29 1 0 -0.500510 -1.131162 -1.910801 30 1 0 0.421938 -2.378450 -2.804208 31 6 0 0.270604 -1.906090 0.594388 32 1 0 0.366142 -2.624247 1.414409 33 6 0 0.473471 -2.563139 -0.678386 34 6 0 0.901855 -3.964915 -0.760705 35 1 0 1.544502 -4.167383 -1.621001 36 1 0 1.329578 -4.347442 0.166612 37 1 0 -0.028384 -4.530110 -0.940963 38 6 0 -1.048271 -1.126293 0.739397 39 1 0 -1.099801 -0.751585 1.763472 40 1 0 -1.067733 -0.249542 0.088704 41 6 0 -2.301185 -1.972629 0.461063 42 1 0 -2.284923 -2.342002 -0.571715 43 1 0 -2.313283 -2.852256 1.115739 44 6 0 -3.537627 -1.129345 0.682873 45 6 0 -4.005844 -0.396154 -0.338843 46 1 0 -3.510386 -0.483775 -1.305204 47 6 0 -4.094559 -1.144014 2.075534 48 1 0 -4.556153 -2.116148 2.287915 49 1 0 -3.300623 -1.004748 2.818531 50 1 0 -4.844421 -0.372186 2.248092 51 6 0 -5.105733 0.600740 -0.303712 52 1 0 -5.783843 0.486650 -1.151496 53 1 0 -5.685146 0.580913 0.616489 54 17 0 -4.419023 2.274132 -0.447397 55 7 0 4.180552 5.129789 -0.471195 56 1 0 5.151600 5.158051 -0.162290 57 1 0 4.136602 5.666063 -1.330604 58 1 0 3.635219 5.635024 0.220281 59 1 0 3.325629 2.637161 0.904144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761333 0.1459838 0.1144178 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.8940013632 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000116 -0.000032 0.000076 Rot= 1.000000 -0.000018 -0.000002 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) = -1298.98457706 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15677932D+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 -0.000330723 0.000135919 -0.000082953 2 6 0.000429334 0.000288850 0.000181497 3 6 0.000006163 0.000468684 -0.000028623 4 6 0.000889294 0.000149844 0.000064759 5 6 -0.001568160 0.000010410 -0.000097934 6 6 -0.000070303 -0.000317189 -0.000093223 7 1 -0.000056097 0.000060545 -0.000042963 8 1 -0.000077443 0.000126159 -0.000067272 9 1 -0.000020576 -0.000045732 0.000058703 10 1 -0.000063919 0.000284427 0.000177838 11 1 0.000932562 -0.000838030 0.000009960 12 1 -0.000299400 0.000165453 0.000003962 13 6 0.000400809 0.000474193 0.000301798 14 1 -0.000442833 -0.000452039 -0.000102512 15 1 0.000003122 -0.000024474 0.000007863 16 1 0.000255283 -0.000070909 0.000003903 17 6 0.000141983 0.000136625 -0.000107683 18 1 0.000132140 -0.000158285 0.000028316 19 1 0.000035773 -0.000028956 0.000029473 20 1 -0.000125925 -0.000058323 -0.000076738 21 6 0.000205891 -0.000188281 -0.000018574 22 1 -0.000038354 -0.000016997 -0.000024366 23 1 0.000014696 0.000059729 0.000091679 24 1 -0.000179055 -0.000056504 -0.000048993 25 6 -0.000003798 -0.000006933 -0.000001707 26 1 0.000029479 0.000097712 -0.000106237 27 1 -0.000003318 0.000013016 -0.000000730 28 6 -0.000006173 0.000285971 0.000820783 29 1 0.000080525 0.000011781 -0.000051790 30 1 0.000019647 -0.000299583 -0.000147243 31 6 0.000053012 0.000036906 0.000633403 32 1 -0.000032468 0.000003168 0.000023029 33 6 -0.000410353 -0.000739571 -0.001426936 34 6 0.001159649 0.000502977 0.000744143 35 1 0.000030289 0.000116074 0.000018844 36 1 -0.000197526 0.000063995 -0.000441031 37 1 -0.000827058 -0.000275576 -0.000055689 38 6 -0.000233649 0.000137989 -0.000032842 39 1 0.000085015 -0.000061931 -0.000086215 40 1 -0.000011396 -0.000060158 0.000014342 41 6 0.000220246 -0.000083021 0.000075980 42 1 -0.000049281 0.000006938 -0.000075557 43 1 0.000037075 0.000046657 -0.000030816 44 6 -0.000192514 0.000178921 -0.000214411 45 6 0.000677838 -0.000236857 0.000164874 46 1 -0.000018886 -0.000030609 0.000055157 47 6 0.000056946 -0.000285125 0.000506941 48 1 0.000304095 0.000702666 -0.000009065 49 1 -0.000578160 -0.000034457 -0.000425434 50 1 0.000200880 -0.000331447 0.000033008 51 6 -0.001249234 -0.000175347 -0.000643070 52 1 0.000644745 0.000400474 0.000786523 53 1 0.000086894 0.000010481 -0.000043672 54 17 -0.000635467 -0.000260895 -0.000133794 55 7 0.004226230 -0.000233163 0.001998454 56 1 -0.004430458 0.000077344 -0.001030676 57 1 -0.000374458 0.000224392 -0.000136154 58 1 0.000832463 -0.000170487 -0.000894653 59 1 0.000334905 0.000262581 -0.000055674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430458 RMS 0.000605940 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 = 0.16866 NET REACTION COORDINATE UP TO THIS POINT = 59.53081 # 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 2.689022 1.151840 -0.512640 2 6 0 1.640720 -0.016224 -0.543788 3 6 0 1.638286 -0.948270 0.689886 4 6 0 1.517899 -0.125416 1.980539 5 6 0 2.616743 0.939262 2.053625 6 6 0 2.554037 1.865152 0.846236 7 1 0 0.684147 0.522129 -0.506334 8 1 0 0.559208 0.399640 2.004002 9 1 0 1.552543 -0.787382 2.852928 10 1 0 2.470994 1.517385 2.972276 11 1 0 3.607432 0.477809 2.146252 12 1 0 1.593692 2.398277 0.863752 13 6 0 2.326577 2.173263 -1.603503 14 1 0 2.905055 3.086768 -1.442520 15 1 0 2.556342 1.808540 -2.609084 16 1 0 1.265070 2.440795 -1.568060 17 6 0 4.140705 0.716977 -0.755790 18 1 0 4.253562 0.164268 -1.692906 19 1 0 4.762326 1.612050 -0.838649 20 1 0 4.560775 0.108018 0.045418 21 6 0 2.839626 -1.895257 0.807883 22 1 0 2.636753 -2.676007 1.546915 23 1 0 3.117077 -2.383655 -0.128925 24 1 0 3.719957 -1.360432 1.157060 25 6 0 1.640505 -0.809389 -1.840408 26 1 0 1.551557 -0.160527 -2.713428 27 1 0 2.551784 -1.398346 -1.969973 28 6 0 0.385746 -1.767736 -1.899602 29 1 0 -0.499925 -1.129002 -1.910025 30 1 0 0.421665 -2.377610 -2.803785 31 6 0 0.271072 -1.905657 0.594392 32 1 0 0.365591 -2.624016 1.414407 33 6 0 0.471759 -2.563939 -0.680327 34 6 0 0.902940 -3.963433 -0.761059 35 1 0 1.547127 -4.164221 -1.620538 36 1 0 1.326534 -4.348135 0.165584 37 1 0 -0.031076 -4.527026 -0.944758 38 6 0 -1.048458 -1.125747 0.738190 39 1 0 -1.098911 -0.749314 1.761513 40 1 0 -1.068169 -0.250248 0.086034 41 6 0 -2.300763 -1.972745 0.460949 42 1 0 -2.285309 -2.342666 -0.571811 43 1 0 -2.311704 -2.852110 1.116339 44 6 0 -3.538100 -1.129675 0.682564 45 6 0 -4.005069 -0.396573 -0.338878 46 1 0 -3.510107 -0.483883 -1.305263 47 6 0 -4.094132 -1.143714 2.075824 48 1 0 -4.584465 -2.102436 2.279472 49 1 0 -3.296134 -1.036848 2.818795 50 1 0 -4.820774 -0.351885 2.258028 51 6 0 -5.108416 0.598321 -0.302813 52 1 0 -5.784845 0.489507 -1.147607 53 1 0 -5.685384 0.577337 0.618787 54 17 0 -4.422449 2.272485 -0.447325 55 7 0 4.187699 5.126745 -0.471154 56 1 0 5.150553 5.174789 -0.168105 57 1 0 4.133049 5.636424 -1.343492 58 1 0 3.645600 5.652466 0.202945 59 1 0 3.328119 2.637285 0.904344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762914 0.1458781 0.1143787 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.9026818187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000083 0.000095 -0.000153 Rot= 1.000000 0.000045 -0.000018 0.000014 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) = -1298.98459034 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16228601D+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 0.000248526 -0.000017161 -0.000057947 2 6 -0.000371207 0.000317662 -0.000217970 3 6 0.000113236 -0.000622845 0.000111606 4 6 -0.000866798 0.000075305 -0.000068768 5 6 0.001920572 0.000123255 0.000119468 6 6 0.000388602 -0.000144453 0.000237559 7 1 0.000318751 -0.000279369 0.000023153 8 1 0.000093622 -0.000162884 0.000088638 9 1 -0.000059206 -0.000027692 -0.000036499 10 1 0.000022690 -0.000425770 -0.000283249 11 1 -0.001199039 0.000905847 -0.000072709 12 1 0.000028173 -0.000014110 -0.000009637 13 6 -0.000374559 -0.000695219 -0.000138229 14 1 0.000510949 0.000575768 0.000173762 15 1 -0.000061816 -0.000021840 -0.000018990 16 1 -0.000127617 0.000071203 -0.000048962 17 6 -0.000021695 -0.000006364 0.000156826 18 1 -0.000093479 -0.000080915 -0.000069373 19 1 0.000122618 0.000171467 0.000071319 20 1 -0.000026030 -0.000066466 0.000044123 21 6 -0.000235887 0.000189865 -0.000133268 22 1 -0.000009349 -0.000059589 0.000041792 23 1 -0.000059158 0.000033845 -0.000044020 24 1 0.000284312 0.000054797 0.000138777 25 6 0.000016116 0.000060847 0.000122590 26 1 -0.000037214 -0.000022363 0.000015986 27 1 0.000018728 -0.000026572 -0.000008599 28 6 -0.000015696 -0.000111861 -0.000661744 29 1 -0.000077065 0.000013689 -0.000035535 30 1 -0.000025773 0.000186465 0.000098542 31 6 -0.000338806 0.000101340 -0.000282810 32 1 0.000040872 0.000072198 -0.000012486 33 6 0.000538905 0.000731824 0.000957912 34 6 -0.000977624 -0.000481875 -0.000687995 35 1 -0.000062161 -0.000103708 -0.000034163 36 1 0.000150028 -0.000074872 0.000349888 37 1 0.000748720 0.000245789 0.000073726 38 6 0.000093074 -0.000065213 -0.000023989 39 1 -0.000084025 -0.000017593 0.000018346 40 1 0.000031112 0.000035133 -0.000009018 41 6 -0.000098894 -0.000142087 0.000130305 42 1 0.000020356 0.000006175 0.000014695 43 1 -0.000054987 0.000136439 -0.000120588 44 6 0.000577546 -0.000335463 0.000354735 45 6 -0.000677621 0.000306634 -0.000271536 46 1 0.000032691 0.000006523 -0.000045096 47 6 -0.000166545 0.000284316 0.000249778 48 1 0.000116752 0.000013947 -0.000038788 49 1 -0.000289837 0.000148003 -0.000210954 50 1 0.000251893 -0.000322875 -0.000011333 51 6 0.001205913 0.000278485 0.001172597 52 1 -0.000909987 -0.000454380 -0.001092988 53 1 -0.000013905 -0.000005680 -0.000045904 54 17 -0.000564515 -0.000070012 0.000044018 55 7 -0.001715687 -0.001436980 0.000067901 56 1 0.003217130 -0.000100398 0.000792937 57 1 -0.000048836 0.000804075 -0.002170982 58 1 -0.001205299 0.000656201 0.001235282 59 1 -0.000241569 -0.000210484 0.000057865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217130 RMS 0.000514977 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 = 0.16948 NET REACTION COORDINATE UP TO THIS POINT = 59.70030 # 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 2.689945 1.151071 -0.511452 2 6 0 1.640980 -0.016166 -0.543846 3 6 0 1.638753 -0.949898 0.690525 4 6 0 1.516635 -0.125725 1.980316 5 6 0 2.619295 0.939124 2.053953 6 6 0 2.555406 1.864027 0.847801 7 1 0 0.685011 0.519436 -0.505214 8 1 0 0.559008 0.399485 2.004740 9 1 0 1.550253 -0.788616 2.852447 10 1 0 2.470466 1.513471 2.972901 11 1 0 3.607504 0.483002 2.147586 12 1 0 1.595064 2.397234 0.865657 13 6 0 2.327304 2.172865 -1.602457 14 1 0 2.903121 3.089608 -1.433221 15 1 0 2.566300 1.812194 -2.607317 16 1 0 1.264077 2.434473 -1.573385 17 6 0 4.142036 0.715959 -0.753502 18 1 0 4.253803 0.159759 -1.688938 19 1 0 4.764760 1.610974 -0.838261 20 1 0 4.561829 0.108907 0.049735 21 6 0 2.839657 -1.895428 0.808017 22 1 0 2.637632 -2.675394 1.548167 23 1 0 3.114851 -2.384712 -0.128883 24 1 0 3.721744 -1.360844 1.155561 25 6 0 1.640909 -0.808469 -1.840906 26 1 0 1.552349 -0.158548 -2.713136 27 1 0 2.552286 -1.397419 -1.970990 28 6 0 0.386718 -1.766591 -1.900990 29 1 0 -0.499428 -1.128144 -1.911601 30 1 0 0.422385 -2.375723 -2.804896 31 6 0 0.270051 -1.905465 0.593938 32 1 0 0.365399 -2.623153 1.414344 33 6 0 0.473303 -2.561867 -0.679738 34 6 0 0.900987 -3.963794 -0.762862 35 1 0 1.550945 -4.163619 -1.618715 36 1 0 1.319343 -4.350729 0.166453 37 1 0 -0.029354 -4.526026 -0.955323 38 6 0 -1.048621 -1.125403 0.738362 39 1 0 -1.100649 -0.749768 1.761837 40 1 0 -1.067985 -0.249393 0.086756 41 6 0 -2.300677 -1.972687 0.460612 42 1 0 -2.284592 -2.341295 -0.572458 43 1 0 -2.313042 -2.851812 1.114245 44 6 0 -3.536114 -1.129350 0.683317 45 6 0 -4.006785 -0.396446 -0.338519 46 1 0 -3.511532 -0.483168 -1.305172 47 6 0 -4.094114 -1.143185 2.075976 48 1 0 -4.593177 -2.097850 2.275202 49 1 0 -3.296802 -1.046833 2.819380 50 1 0 -4.811586 -0.345866 2.261477 51 6 0 -5.107783 0.598715 -0.301838 52 1 0 -5.788465 0.480837 -1.148746 53 1 0 -5.685522 0.577324 0.619352 54 17 0 -4.424821 2.272154 -0.447763 55 7 0 4.187488 5.127362 -0.470625 56 1 0 5.165030 5.198845 -0.196297 57 1 0 4.104946 5.593881 -1.370300 58 1 0 3.654962 5.680870 0.193645 59 1 0 3.328445 2.636335 0.906181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762831 0.1458243 0.1143524 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.7593198760 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000009 -0.000003 -0.000289 Rot= 1.000000 0.000078 -0.000021 -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) = -1298.98458063 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16425796D+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 0.000118200 0.000068656 0.000009208 2 6 0.000729431 -0.000800482 0.000336437 3 6 -0.000293452 0.000872019 -0.000500872 4 6 0.001006170 -0.000311118 0.000213235 5 6 -0.001708730 -0.000226647 -0.000076009 6 6 -0.000080441 0.000330574 -0.000206040 7 1 -0.000514959 0.000476641 0.000007904 8 1 -0.000204626 0.000195626 -0.000109995 9 1 0.000034712 0.000176483 -0.000073355 10 1 -0.000033180 0.000386811 0.000291337 11 1 0.001061545 -0.000793521 0.000065337 12 1 0.000019630 -0.000036694 -0.000039439 13 6 0.000900333 0.000524331 0.000382347 14 1 -0.000584891 -0.000719486 -0.000269043 15 1 -0.000101577 -0.000037898 -0.000040015 16 1 0.000016153 0.000183736 0.000039915 17 6 0.000047671 0.000064327 0.000084065 18 1 0.000047347 0.000064425 0.000031959 19 1 -0.000229101 -0.000198770 0.000043238 20 1 -0.000106007 0.000065809 -0.000128486 21 6 0.000289369 -0.000011887 0.000182192 22 1 0.000030873 -0.000113137 0.000012037 23 1 0.000038403 -0.000037672 -0.000063450 24 1 -0.000231599 -0.000111499 -0.000030034 25 6 0.000170930 0.000099575 -0.000017397 26 1 -0.000007354 0.000002586 -0.000045548 27 1 -0.000026312 0.000041787 0.000007069 28 6 0.000014841 0.000243278 0.000461123 29 1 0.000018741 -0.000039806 0.000016178 30 1 0.000045245 -0.000203624 -0.000102485 31 6 0.000246642 0.000077475 0.000335053 32 1 -0.000063769 -0.000103122 -0.000066069 33 6 -0.000380871 -0.000562917 -0.000666112 34 6 0.000721499 0.000471229 0.000287784 35 1 -0.000073268 0.000106917 0.000159381 36 1 -0.000086505 0.000016616 -0.000310308 37 1 -0.000461997 -0.000183151 0.000017952 38 6 -0.000021330 -0.000010606 -0.000078140 39 1 0.000103534 0.000005173 0.000068984 40 1 -0.000067183 -0.000038743 0.000008490 41 6 0.000150943 0.000390976 -0.000435371 42 1 -0.000065945 -0.000017927 -0.000064748 43 1 0.000120090 -0.000460325 0.000376973 44 6 -0.001134204 0.000850702 -0.000839604 45 6 0.001416375 -0.000812749 0.000736294 46 1 -0.000097985 -0.000043868 0.000077666 47 6 0.000463691 -0.000325353 -0.000242899 48 1 -0.000049823 -0.000209288 0.000036402 49 1 0.000315356 0.000141746 0.000317944 50 1 -0.000523916 0.000388337 -0.000035320 51 6 -0.001968602 -0.000628045 -0.001202238 52 1 0.001162425 0.000633839 0.001401710 53 1 0.000062557 0.000049334 0.000011459 54 17 -0.000581599 0.000038094 -0.000205572 55 7 0.002394382 0.001464057 -0.000618832 56 1 -0.003044891 -0.000134184 -0.000689338 57 1 0.000204826 -0.000816816 0.001907217 58 1 0.000708776 -0.000556947 -0.000709237 59 1 0.000083429 0.000115122 -0.000060931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044891 RMS 0.000561938 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 = 0.16883 NET REACTION COORDINATE UP TO THIS POINT = 59.86913 # 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 2.692056 1.150909 -0.509860 2 6 0 1.642358 -0.016090 -0.542977 3 6 0 1.639137 -0.948803 0.690217 4 6 0 1.517696 -0.126463 1.981012 5 6 0 2.618432 0.937587 2.055827 6 6 0 2.556655 1.864289 0.849093 7 1 0 0.685903 0.523260 -0.505565 8 1 0 0.559427 0.399439 2.003988 9 1 0 1.550933 -0.788826 2.853053 10 1 0 2.471482 1.514031 2.974890 11 1 0 3.607950 0.477227 2.149392 12 1 0 1.596334 2.396585 0.866432 13 6 0 2.330602 2.172886 -1.600595 14 1 0 2.912345 3.084288 -1.439726 15 1 0 2.557350 1.807446 -2.606532 16 1 0 1.269670 2.444353 -1.563639 17 6 0 4.143413 0.716334 -0.751764 18 1 0 4.256446 0.164851 -1.689672 19 1 0 4.764517 1.611407 -0.831968 20 1 0 4.562477 0.107134 0.049265 21 6 0 2.839411 -1.896623 0.808298 22 1 0 2.636171 -2.676340 1.548384 23 1 0 3.114901 -2.386545 -0.128342 24 1 0 3.721118 -1.362840 1.156160 25 6 0 1.642292 -0.807707 -1.840305 26 1 0 1.553814 -0.157933 -2.712734 27 1 0 2.553468 -1.396869 -1.970350 28 6 0 0.387485 -1.765589 -1.901036 29 1 0 -0.498527 -1.127122 -1.913101 30 1 0 0.424697 -2.375681 -2.804807 31 6 0 0.270341 -1.904504 0.593504 32 1 0 0.364726 -2.623245 1.413094 33 6 0 0.472276 -2.561611 -0.680947 34 6 0 0.901255 -3.962152 -0.763717 35 1 0 1.553120 -4.160113 -1.618172 36 1 0 1.316814 -4.351206 0.165307 37 1 0 -0.029963 -4.524094 -0.959708 38 6 0 -1.048646 -1.124203 0.737490 39 1 0 -1.099433 -0.748450 1.761037 40 1 0 -1.067902 -0.248354 0.085915 41 6 0 -2.300692 -1.971845 0.460003 42 1 0 -2.284925 -2.341202 -0.573044 43 1 0 -2.310442 -2.851822 1.114837 44 6 0 -3.538002 -1.129865 0.682581 45 6 0 -4.006522 -0.397219 -0.338540 46 1 0 -3.512650 -0.483936 -1.305416 47 6 0 -4.093139 -1.143695 2.076124 48 1 0 -4.565799 -2.107711 2.286428 49 1 0 -3.298968 -1.017827 2.817188 50 1 0 -4.831744 -0.364964 2.253853 51 6 0 -5.111850 0.595460 -0.301566 52 1 0 -5.789345 0.483363 -1.146207 53 1 0 -5.688280 0.573599 0.620341 54 17 0 -4.431064 2.272232 -0.447329 55 7 0 4.194517 5.127253 -0.475990 56 1 0 5.168415 5.200485 -0.205648 57 1 0 4.109017 5.583325 -1.377942 58 1 0 3.666137 5.686444 0.184452 59 1 0 3.329645 2.636613 0.907814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2763395 0.1456479 0.1142548 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.5413575435 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000236 0.000006 -0.000069 Rot= 1.000000 0.000047 -0.000016 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) = -1298.98463871 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16495647D+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 -0.000184552 0.000223862 0.000001689 2 6 -0.000315375 0.000552073 -0.000048918 3 6 -0.000146607 -0.000322173 0.000033289 4 6 -0.000358000 0.000243456 -0.000052058 5 6 0.000786195 0.000189794 -0.000043886 6 6 0.000162297 -0.000545431 0.000212878 7 1 0.000543960 -0.000392891 0.000044094 8 1 0.000175099 -0.000132120 0.000047732 9 1 -0.000045924 -0.000063617 0.000008388 10 1 -0.000012671 -0.000176858 -0.000132478 11 1 -0.000462021 0.000344994 -0.000052370 12 1 -0.000202170 0.000139426 -0.000018434 13 6 -0.000575419 -0.000526123 -0.000064486 14 1 0.000426888 0.000522854 0.000143402 15 1 0.000004631 -0.000012685 -0.000043096 16 1 0.000168198 -0.000042178 -0.000017554 17 6 -0.000190605 -0.000208915 -0.000091312 18 1 0.000047830 -0.000074186 0.000005378 19 1 0.000338929 0.000402771 -0.000037285 20 1 0.000056508 -0.000277452 0.000162236 21 6 -0.000139921 0.000074814 -0.000093924 22 1 -0.000012918 -0.000058059 0.000009945 23 1 -0.000011328 0.000049397 -0.000009074 24 1 0.000145785 0.000043942 0.000085447 25 6 0.000013884 -0.000002102 -0.000012476 26 1 -0.000008971 -0.000026179 0.000048012 27 1 -0.000007392 -0.000005201 0.000012395 28 6 0.000056558 -0.000019382 -0.000261394 29 1 0.000002082 -0.000004347 0.000022667 30 1 -0.000037499 0.000093334 0.000030484 31 6 -0.000089915 -0.000010079 -0.000141740 32 1 -0.000024405 0.000017772 0.000012993 33 6 0.000122135 0.000276758 0.000323264 34 6 -0.000203200 -0.000180569 -0.000147748 35 1 -0.000011101 -0.000037854 -0.000035449 36 1 0.000034127 0.000008432 0.000032334 37 1 0.000182510 0.000045905 0.000065447 38 6 0.000084052 -0.000123906 0.000014596 39 1 -0.000046674 -0.000015665 0.000015480 40 1 -0.000029908 0.000045797 -0.000069944 41 6 0.000190397 -0.000207747 0.000143124 42 1 -0.000014923 0.000043117 0.000064575 43 1 -0.000065840 0.000227281 -0.000162923 44 6 0.000304522 -0.000163450 0.000284990 45 6 -0.000744783 0.000378803 -0.000139948 46 1 0.000079374 -0.000009415 -0.000094728 47 6 0.000269139 0.000115819 -0.000815683 48 1 -0.000429388 -0.001051539 0.000128002 49 1 0.000840561 0.000237199 0.000637965 50 1 -0.000710520 0.000718555 0.000066718 51 6 0.000833254 0.000301627 0.000673245 52 1 -0.000541808 -0.000257538 -0.000675355 53 1 0.000029534 -0.000005797 -0.000039826 54 17 -0.000628298 -0.000362912 0.000027904 55 7 -0.000191854 -0.000136619 -0.000378285 56 1 0.000739387 -0.000085359 0.000161275 57 1 -0.000000286 0.000126388 0.000068037 58 1 -0.000267621 0.000055164 0.000034693 59 1 0.000074058 0.000059015 0.000057697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051539 RMS 0.000279145 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 = 0.16411 NET REACTION COORDINATE UP TO THIS POINT = 60.03324 # 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 2.691858 1.151624 -0.509865 2 6 0 1.642595 -0.015217 -0.543224 3 6 0 1.638804 -0.949811 0.690642 4 6 0 1.517617 -0.125970 1.981009 5 6 0 2.619636 0.938242 2.055546 6 6 0 2.556730 1.863557 0.849648 7 1 0 0.687323 0.520302 -0.504716 8 1 0 0.560244 0.399362 2.005344 9 1 0 1.550619 -0.789309 2.852962 10 1 0 2.470548 1.513152 2.974472 11 1 0 3.608156 0.480849 2.149266 12 1 0 1.595962 2.397205 0.866730 13 6 0 2.330016 2.173679 -1.600010 14 1 0 2.928019 3.079526 -1.448960 15 1 0 2.539158 1.801606 -2.607433 16 1 0 1.274301 2.458225 -1.549225 17 6 0 4.144063 0.715425 -0.751957 18 1 0 4.257291 0.170763 -1.693919 19 1 0 4.769149 1.610979 -0.824856 20 1 0 4.561369 0.097098 0.044816 21 6 0 2.839191 -1.896328 0.808479 22 1 0 2.636209 -2.676830 1.547690 23 1 0 3.115236 -2.384811 -0.128250 24 1 0 3.721052 -1.362798 1.157586 25 6 0 1.642617 -0.807904 -1.840358 26 1 0 1.554281 -0.158797 -2.712920 27 1 0 2.553660 -1.397336 -1.969723 28 6 0 0.387742 -1.765416 -1.901526 29 1 0 -0.498138 -1.126767 -1.912399 30 1 0 0.423996 -2.374390 -2.805544 31 6 0 0.270231 -1.904785 0.593028 32 1 0 0.364425 -2.623121 1.412980 33 6 0 0.473013 -2.561111 -0.680693 34 6 0 0.901403 -3.962587 -0.763847 35 1 0 1.552200 -4.161106 -1.619403 36 1 0 1.319037 -4.350107 0.165333 37 1 0 -0.028629 -4.525826 -0.957470 38 6 0 -1.048001 -1.124222 0.737580 39 1 0 -1.098551 -0.748955 1.761304 40 1 0 -1.067315 -0.248217 0.085767 41 6 0 -2.300102 -1.970823 0.460272 42 1 0 -2.284831 -2.339361 -0.572836 43 1 0 -2.312368 -2.849682 1.113661 44 6 0 -3.536983 -1.128920 0.683201 45 6 0 -4.009363 -0.396783 -0.338374 46 1 0 -3.514365 -0.483357 -1.305273 47 6 0 -4.092831 -1.143800 2.076333 48 1 0 -4.529202 -2.125413 2.299213 49 1 0 -3.301912 -0.976663 2.817018 50 1 0 -4.862298 -0.389749 2.243035 51 6 0 -5.111999 0.596955 -0.301683 52 1 0 -5.792338 0.479258 -1.148584 53 1 0 -5.689501 0.574989 0.619564 54 17 0 -4.432897 2.271150 -0.447837 55 7 0 4.196052 5.126577 -0.478253 56 1 0 5.171238 5.181608 -0.201831 57 1 0 4.119793 5.612178 -1.365234 58 1 0 3.667210 5.668997 0.194959 59 1 0 3.330166 2.636163 0.909005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2763710 0.1455979 0.1142320 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.4614166421 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000125 -0.000039 0.000172 Rot= 1.000000 -0.000025 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) = -1298.98464017 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15449324D+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 0.000465894 -0.000283464 0.000065613 2 6 0.000824700 -0.001165896 0.000208903 3 6 0.000028075 0.000824572 -0.000343825 4 6 0.000594528 -0.000619352 0.000203583 5 6 -0.000959486 -0.000176265 0.000018431 6 6 -0.000035583 0.000817437 -0.000223579 7 1 -0.000910417 0.000705420 -0.000043015 8 1 -0.000337785 0.000244189 -0.000073135 9 1 0.000037324 0.000206400 -0.000137516 10 1 0.000034394 0.000196466 0.000161053 11 1 0.000642654 -0.000455854 0.000055148 12 1 0.000345808 -0.000226442 0.000037955 13 6 0.001337254 0.000613040 0.000300464 14 1 -0.000768837 -0.000726588 -0.000140349 15 1 0.000051255 0.000095144 0.000058919 16 1 -0.000488962 0.000201778 -0.000115938 17 6 0.000402976 0.000449237 0.000216875 18 1 0.000011181 -0.000005297 -0.000002766 19 1 -0.000531430 -0.000734718 0.000094189 20 1 -0.000362531 0.000389836 -0.000395208 21 6 0.000157159 0.000067704 0.000270528 22 1 -0.000021973 -0.000141906 0.000044049 23 1 0.000072304 -0.000116151 -0.000233732 24 1 -0.000128090 -0.000030120 0.000019258 25 6 0.000073704 0.000056519 0.000123142 26 1 0.000018739 0.000060897 -0.000115499 27 1 0.000030144 0.000012230 -0.000012402 28 6 0.000023624 0.000180877 0.000436668 29 1 -0.000008273 0.000026773 -0.000020362 30 1 0.000026526 -0.000164128 -0.000110920 31 6 0.000135121 0.000164555 0.000406945 32 1 -0.000019467 -0.000072218 -0.000025447 33 6 -0.000112180 -0.000460115 -0.000636804 34 6 0.000420637 0.000233348 0.000075407 35 1 -0.000092434 0.000050795 0.000172292 36 1 -0.000024237 0.000021757 -0.000199311 37 1 -0.000237042 -0.000026814 0.000025941 38 6 0.000054533 0.000198325 -0.000058519 39 1 0.000016265 0.000023969 -0.000012579 40 1 -0.000019076 -0.000058310 0.000085477 41 6 -0.000096146 0.000606815 -0.000485585 42 1 -0.000019971 -0.000020258 -0.000078167 43 1 0.000150622 -0.000655484 0.000487960 44 6 -0.001093061 0.000731972 -0.000747817 45 6 0.001288865 -0.000799713 0.000632767 46 1 -0.000132309 0.000002225 0.000116637 47 6 0.000068749 -0.000337158 0.000697660 48 1 0.000323820 0.000849244 -0.000086426 49 1 -0.000602575 -0.000105912 -0.000392291 50 1 0.000442215 -0.000459166 -0.000087556 51 6 -0.001916055 -0.000713929 -0.001212222 52 1 0.001065088 0.000436404 0.001314444 53 1 0.000032510 0.000022840 -0.000010148 54 17 -0.000373912 0.000270152 -0.000164517 55 7 0.001333579 -0.000391671 -0.000460318 56 1 -0.000894075 0.000042546 0.000064019 57 1 -0.000043421 0.000033896 -0.000272569 58 1 -0.000102165 0.000249009 0.000563372 59 1 -0.000178752 -0.000139438 -0.000059177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916055 RMS 0.000453382 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 = 0.18169 NET REACTION COORDINATE UP TO THIS POINT = 60.21493 # 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 2.693663 1.150988 -0.510044 2 6 0 1.643642 -0.015445 -0.542882 3 6 0 1.639144 -0.947612 0.690186 4 6 0 1.518096 -0.125276 1.980939 5 6 0 2.620899 0.937756 2.055376 6 6 0 2.559335 1.864063 0.849217 7 1 0 0.687631 0.524227 -0.505800 8 1 0 0.560617 0.401784 2.004130 9 1 0 1.550605 -0.787432 2.852911 10 1 0 2.474637 1.513691 2.974621 11 1 0 3.609767 0.476894 2.148036 12 1 0 1.599802 2.397720 0.866829 13 6 0 2.332635 2.174206 -1.599514 14 1 0 2.920949 3.083212 -1.443287 15 1 0 2.549748 1.806356 -2.606599 16 1 0 1.273417 2.453677 -1.556988 17 6 0 4.144180 0.715308 -0.753203 18 1 0 4.256257 0.169775 -1.694971 19 1 0 4.766646 1.610280 -0.827212 20 1 0 4.562268 0.099273 0.043563 21 6 0 2.839160 -1.896040 0.809041 22 1 0 2.635053 -2.675978 1.548675 23 1 0 3.115147 -2.386088 -0.127607 24 1 0 3.720790 -1.362759 1.157733 25 6 0 1.643804 -0.807384 -1.839880 26 1 0 1.555701 -0.157921 -2.712614 27 1 0 2.554634 -1.397154 -1.969313 28 6 0 0.388183 -1.764291 -1.901010 29 1 0 -0.497145 -1.124876 -1.912493 30 1 0 0.424410 -2.374024 -2.805179 31 6 0 0.270987 -1.902648 0.593347 32 1 0 0.364115 -2.621720 1.412883 33 6 0 0.472294 -2.560620 -0.681200 34 6 0 0.900945 -3.961368 -0.763339 35 1 0 1.549312 -4.160895 -1.619909 36 1 0 1.320414 -4.348558 0.164699 37 1 0 -0.031291 -4.524025 -0.953476 38 6 0 -1.048112 -1.121941 0.736814 39 1 0 -1.098946 -0.746214 1.760354 40 1 0 -1.067640 -0.246154 0.085058 41 6 0 -2.300104 -1.970050 0.460193 42 1 0 -2.285105 -2.338791 -0.572900 43 1 0 -2.308130 -2.850567 1.114890 44 6 0 -3.539536 -1.130275 0.683484 45 6 0 -4.009398 -0.398590 -0.337491 46 1 0 -3.514661 -0.484843 -1.304320 47 6 0 -4.092974 -1.144876 2.077609 48 1 0 -4.516588 -2.127683 2.306928 49 1 0 -3.305274 -0.963670 2.815379 50 1 0 -4.870352 -0.400934 2.241243 51 6 0 -5.116208 0.592507 -0.301617 52 1 0 -5.793548 0.478327 -1.146589 53 1 0 -5.692629 0.570680 0.620090 54 17 0 -4.438811 2.270809 -0.448636 55 7 0 4.203895 5.125028 -0.481038 56 1 0 5.175640 5.156579 -0.193161 57 1 0 4.139358 5.647352 -1.349595 58 1 0 3.676109 5.647370 0.212165 59 1 0 3.333293 2.635089 0.908635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2765213 0.1454042 0.1141380 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2121.2367217953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000258 0.000021 0.000236 Rot= 1.000000 -0.000032 0.000004 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) = -1298.98466634 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15350515D+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 -0.000251836 0.000344900 0.000083879 2 6 -0.000369314 0.000642715 -0.000141882 3 6 0.000019447 -0.000591826 0.000258681 4 6 0.000078987 0.000481829 -0.000145190 5 6 0.000206107 -0.000146055 0.000141935 6 6 0.000080994 -0.000452402 0.000063044 7 1 0.000397694 -0.000307219 -0.000010309 8 1 0.000120621 -0.000069326 0.000015623 9 1 -0.000019205 -0.000138646 0.000099805 10 1 0.000001695 -0.000070427 -0.000020545 11 1 -0.000255365 0.000150063 0.000003870 12 1 -0.000207691 0.000122686 -0.000020745 13 6 -0.000758666 0.000084437 -0.000053644 14 1 0.000260927 0.000186566 -0.000000373 15 1 0.000163176 0.000011913 -0.000067736 16 1 0.000441494 -0.000269557 0.000065948 17 6 0.000085393 -0.000273500 -0.000138075 18 1 0.000088832 0.000049077 0.000124178 19 1 0.000308758 0.000199565 -0.000105329 20 1 -0.000068359 -0.000101009 0.000044995 21 6 -0.000163621 0.000008434 -0.000189834 22 1 -0.000018250 -0.000037616 0.000022580 23 1 -0.000034783 0.000122654 0.000087355 24 1 0.000164528 0.000032618 0.000090815 25 6 -0.000041279 -0.000011491 -0.000090365 26 1 0.000026940 -0.000043682 0.000073485 27 1 -0.000000261 -0.000008869 -0.000004650 28 6 -0.000043207 -0.000124639 -0.000318966 29 1 0.000001878 0.000001714 0.000000634 30 1 -0.000002373 0.000128476 0.000088651 31 6 -0.000316834 -0.000072897 -0.000283871 32 1 0.000017635 0.000083101 0.000015022 33 6 0.000226908 0.000378072 0.000409164 34 6 -0.000366381 -0.000163861 -0.000127155 35 1 -0.000001337 -0.000058501 -0.000094706 36 1 0.000025215 0.000008918 0.000073981 37 1 0.000278948 0.000119366 0.000047389 38 6 -0.000014122 -0.000155305 0.000076444 39 1 -0.000000701 0.000002666 0.000004381 40 1 0.000006492 0.000006666 -0.000057287 41 6 0.000068902 -0.000174172 0.000397237 42 1 0.000009919 -0.000028721 -0.000033355 43 1 -0.000087928 0.000404233 -0.000302339 44 6 0.000533672 -0.000403746 0.000520553 45 6 -0.000681893 0.000489163 -0.000495729 46 1 -0.000047051 0.000027133 0.000058857 47 6 0.000221283 0.000151123 -0.000551135 48 1 -0.000260171 -0.000705758 0.000102940 49 1 0.000486875 0.000090427 0.000388338 50 1 -0.000404682 0.000458255 0.000022910 51 6 0.000699554 0.000322566 0.000374555 52 1 -0.000376491 -0.000204682 -0.000489995 53 1 -0.000027136 0.000008600 0.000034543 54 17 -0.000628529 -0.000527340 0.000042965 55 7 -0.000882067 0.001082161 0.000155321 56 1 0.000204701 0.000149624 -0.000118006 57 1 0.000202430 -0.000632122 0.000954436 58 1 0.000731518 -0.000695668 -0.001062507 59 1 0.000168011 0.000119315 -0.000020787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082161 RMS 0.000299907 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 = 0.16981 NET REACTION COORDINATE UP TO THIS POINT = 60.38474 # 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 2.695627 1.152674 -0.510579 2 6 0 1.645327 -0.013824 -0.543269 3 6 0 1.639808 -0.947676 0.690107 4 6 0 1.520073 -0.123885 1.980690 5 6 0 2.622577 0.938118 2.055567 6 6 0 2.562240 1.864523 0.849176 7 1 0 0.690131 0.524851 -0.505733 8 1 0 0.563053 0.403660 2.004262 9 1 0 1.551672 -0.786689 2.852878 10 1 0 2.475374 1.513432 2.974898 11 1 0 3.610839 0.478048 2.149079 12 1 0 1.602991 2.400662 0.866462 13 6 0 2.334499 2.175467 -1.599986 14 1 0 2.920540 3.086220 -1.441612 15 1 0 2.557425 1.809071 -2.606453 16 1 0 1.275589 2.449836 -1.559998 17 6 0 4.146449 0.714574 -0.754129 18 1 0 4.257242 0.166626 -1.694497 19 1 0 4.771548 1.608990 -0.830665 20 1 0 4.564065 0.098478 0.043596 21 6 0 2.839970 -1.895248 0.808725 22 1 0 2.636445 -2.675882 1.547766 23 1 0 3.115802 -2.383993 -0.127910 24 1 0 3.721724 -1.362462 1.158047 25 6 0 1.644975 -0.806528 -1.840144 26 1 0 1.557310 -0.157191 -2.712886 27 1 0 2.555634 -1.396642 -1.969279 28 6 0 0.389182 -1.763480 -1.901585 29 1 0 -0.496168 -1.124034 -1.913825 30 1 0 0.425847 -2.373205 -2.805427 31 6 0 0.270054 -1.901145 0.592942 32 1 0 0.362569 -2.619753 1.413011 33 6 0 0.472553 -2.558851 -0.680455 34 6 0 0.899100 -3.960946 -0.762552 35 1 0 1.549631 -4.160846 -1.617949 36 1 0 1.316422 -4.348521 0.166877 37 1 0 -0.031932 -4.523247 -0.955440 38 6 0 -1.048012 -1.119907 0.736498 39 1 0 -1.098219 -0.743252 1.759774 40 1 0 -1.067244 -0.244948 0.083648 41 6 0 -2.299652 -1.967405 0.459907 42 1 0 -2.284225 -2.335279 -0.573656 43 1 0 -2.308484 -2.847840 1.112700 44 6 0 -3.539655 -1.129140 0.684292 45 6 0 -4.014538 -0.399342 -0.337130 46 1 0 -3.522563 -0.486257 -1.304920 47 6 0 -4.091557 -1.143582 2.078888 48 1 0 -4.494552 -2.134604 2.315871 49 1 0 -3.307510 -0.939559 2.815745 50 1 0 -4.885205 -0.414411 2.236692 51 6 0 -5.121616 0.590786 -0.300905 52 1 0 -5.800536 0.473019 -1.146041 53 1 0 -5.697419 0.569001 0.621213 54 17 0 -4.446187 2.266911 -0.449547 55 7 0 4.212528 5.120580 -0.478700 56 1 0 5.185968 5.148099 -0.195488 57 1 0 4.148942 5.640099 -1.346570 58 1 0 3.689567 5.643218 0.212774 59 1 0 3.338153 2.634634 0.908609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2768083 0.1451483 0.1140378 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.9582095635 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000325 0.000013 -0.000000 Rot= 1.000000 0.000050 -0.000013 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) = -1298.98468566 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15371182D+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 0.000287208 -0.000392797 0.000196096 2 6 0.000001985 -0.000298489 0.000003821 3 6 0.000224960 0.000493408 0.000108201 4 6 -0.000330038 -0.000365292 0.000063667 5 6 0.000037833 0.000208975 -0.000119726 6 6 -0.000020753 0.000382530 0.000127532 7 1 -0.000227361 0.000096896 -0.000013399 8 1 -0.000015441 -0.000050493 -0.000032720 9 1 0.000003818 0.000099924 -0.000103377 10 1 0.000013745 0.000079916 -0.000007844 11 1 0.000204931 -0.000121794 0.000013639 12 1 0.000299460 -0.000185410 0.000033734 13 6 0.000612358 0.000033322 -0.000101325 14 1 -0.000010211 -0.000059677 0.000023512 15 1 -0.000012731 -0.000008762 -0.000030630 16 1 -0.000521917 0.000146094 -0.000000434 17 6 0.000274334 0.000250348 0.000151983 18 1 0.000041088 0.000069336 0.000006058 19 1 -0.000223446 -0.000410441 0.000014467 20 1 -0.000200837 0.000205433 -0.000160961 21 6 -0.000256540 -0.000093236 0.000112963 22 1 -0.000065883 -0.000076122 0.000024168 23 1 0.000100705 -0.000120541 -0.000247447 24 1 0.000071816 0.000109373 0.000063186 25 6 -0.000033703 0.000080274 -0.000059275 26 1 0.000032186 -0.000002209 -0.000016787 27 1 -0.000007241 0.000005017 -0.000013011 28 6 0.000100873 0.000114118 0.000206445 29 1 0.000019226 0.000004651 0.000008064 30 1 0.000014650 -0.000033874 0.000025784 31 6 0.000176117 0.000003646 0.000298183 32 1 0.000045774 0.000040524 -0.000028320 33 6 -0.000057711 -0.000282406 -0.000539722 34 6 0.000335844 0.000162464 0.000122659 35 1 -0.000106161 0.000033233 0.000148315 36 1 -0.000061731 0.000072923 -0.000240098 37 1 -0.000112821 0.000047052 0.000029217 38 6 0.000056012 0.000227898 0.000039650 39 1 -0.000005339 -0.000012376 -0.000038431 40 1 0.000000077 0.000083435 -0.000010196 41 6 -0.000189998 0.000171718 -0.000192020 42 1 -0.000061719 0.000031376 0.000027958 43 1 0.000032199 -0.000200081 0.000188350 44 6 -0.000202809 0.000328748 -0.000380036 45 6 0.000102855 -0.000409534 0.000427808 46 1 0.000153100 -0.000027351 -0.000123324 47 6 -0.000125682 -0.000114900 -0.000027002 48 1 -0.000009100 0.000091366 0.000016543 49 1 0.000168281 -0.000021531 0.000071012 50 1 0.000053433 0.000008241 -0.000024171 51 6 -0.000389025 -0.000391966 -0.000157750 52 1 0.000181920 0.000020780 0.000254981 53 1 -0.000059903 -0.000021800 0.000030200 54 17 -0.000391973 0.000243232 -0.000089160 55 7 0.001236538 -0.001269547 -0.000664132 56 1 -0.000109158 0.000073432 0.000150318 57 1 -0.000168832 0.000258183 -0.000615608 58 1 -0.000697855 0.000858453 0.001055529 59 1 -0.000207413 -0.000165692 -0.000007138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269547 RMS 0.000258510 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 = 0.17094 NET REACTION COORDINATE UP TO THIS POINT = 60.55568 # 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 2.697041 1.151351 -0.509069 2 6 0 1.645324 -0.013249 -0.542391 3 6 0 1.639460 -0.945323 0.690326 4 6 0 1.518958 -0.123376 1.981194 5 6 0 2.624044 0.938259 2.055988 6 6 0 2.563971 1.864738 0.850383 7 1 0 0.689948 0.526721 -0.505640 8 1 0 0.562491 0.404736 2.003683 9 1 0 1.550028 -0.785386 2.852918 10 1 0 2.478322 1.514625 2.975254 11 1 0 3.612234 0.475217 2.149017 12 1 0 1.605518 2.399284 0.868324 13 6 0 2.337276 2.175920 -1.598402 14 1 0 2.929254 3.083063 -1.442169 15 1 0 2.552046 1.807573 -2.606035 16 1 0 1.278599 2.458883 -1.554237 17 6 0 4.147280 0.714550 -0.752424 18 1 0 4.260552 0.168390 -1.693498 19 1 0 4.770891 1.608204 -0.827503 20 1 0 4.563596 0.099546 0.045210 21 6 0 2.838175 -1.895569 0.808566 22 1 0 2.632784 -2.675241 1.548177 23 1 0 3.113781 -2.385973 -0.128210 24 1 0 3.721221 -1.363529 1.156797 25 6 0 1.645783 -0.805175 -1.839522 26 1 0 1.558856 -0.155806 -2.712152 27 1 0 2.556181 -1.395597 -1.968407 28 6 0 0.389946 -1.761616 -1.901499 29 1 0 -0.495219 -1.121989 -1.913649 30 1 0 0.426990 -2.371061 -2.805623 31 6 0 0.271242 -1.899546 0.592555 32 1 0 0.363253 -2.618470 1.412197 33 6 0 0.472227 -2.558302 -0.682086 34 6 0 0.900091 -3.958762 -0.763679 35 1 0 1.554199 -4.156621 -1.616169 36 1 0 1.312087 -4.349199 0.165765 37 1 0 -0.031619 -4.519761 -0.963006 38 6 0 -1.048037 -1.118219 0.735411 39 1 0 -1.098704 -0.742412 1.758766 40 1 0 -1.067698 -0.242689 0.083143 41 6 0 -2.300013 -1.967023 0.459653 42 1 0 -2.286164 -2.335194 -0.573624 43 1 0 -2.306347 -2.847616 1.114241 44 6 0 -3.541123 -1.130057 0.683958 45 6 0 -4.015062 -0.401039 -0.336797 46 1 0 -3.521415 -0.486850 -1.304603 47 6 0 -4.090917 -1.145236 2.079264 48 1 0 -4.472084 -2.144118 2.325459 49 1 0 -3.307835 -0.916856 2.813408 50 1 0 -4.901116 -0.431159 2.231760 51 6 0 -5.124346 0.586799 -0.300280 52 1 0 -5.802387 0.469260 -1.144260 53 1 0 -5.699722 0.564710 0.622135 54 17 0 -4.452076 2.266778 -0.449606 55 7 0 4.220996 5.116895 -0.480694 56 1 0 5.199189 5.154325 -0.217266 57 1 0 4.138317 5.609565 -1.364154 58 1 0 3.711880 5.664884 0.209069 59 1 0 3.338577 2.634789 0.909585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769992 0.1449778 0.1139640 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.8189318009 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000237 0.000047 -0.000154 Rot= 1.000000 0.000063 -0.000026 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) = -1298.98467322 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15572395D+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 -0.000278237 0.000796635 -0.000169337 2 6 -0.000085109 0.000459741 -0.000287686 3 6 0.000076780 -0.000899040 0.000185219 4 6 0.000515383 0.000660762 -0.000312234 5 6 0.000119576 -0.000441219 0.000408663 6 6 0.000227959 -0.000689151 -0.000161604 7 1 0.000218941 -0.000099531 -0.000034704 8 1 -0.000082403 0.000103577 0.000043071 9 1 0.000008824 -0.000270527 0.000251682 10 1 0.000036221 -0.000175268 -0.000084221 11 1 -0.000455402 0.000266907 -0.000003545 12 1 -0.000484794 0.000283789 -0.000049437 13 6 -0.000753881 0.000196344 0.000046605 14 1 0.000007789 -0.000091901 -0.000025542 15 1 0.000129616 0.000054921 0.000058163 16 1 0.000733629 -0.000341843 0.000043054 17 6 -0.000158482 -0.000263282 -0.000255199 18 1 -0.000071637 -0.000097155 0.000044685 19 1 0.000346093 0.000468168 0.000018513 20 1 0.000191077 -0.000356187 0.000287252 21 6 0.000165794 0.000142039 -0.000093184 22 1 0.000049447 -0.000018522 0.000004869 23 1 -0.000139126 0.000167491 0.000171247 24 1 -0.000063880 -0.000103599 0.000073606 25 6 -0.000078165 -0.000085067 0.000093511 26 1 -0.000019690 0.000042655 -0.000040861 27 1 0.000051248 -0.000005162 0.000007173 28 6 -0.000080655 -0.000059612 -0.000426852 29 1 -0.000009045 0.000005547 -0.000011348 30 1 -0.000036721 0.000065436 -0.000027720 31 6 -0.000622033 0.000031573 -0.000444669 32 1 0.000012894 0.000039437 0.000055870 33 6 0.000354977 0.000775388 0.000878464 34 6 -0.000730347 -0.000417483 -0.000450876 35 1 0.000039663 -0.000116869 -0.000186336 36 1 0.000160827 -0.000025691 0.000328763 37 1 0.000449163 0.000168365 0.000065670 38 6 -0.000015735 -0.000275683 -0.000031022 39 1 0.000015022 0.000060289 0.000071187 40 1 0.000025498 -0.000042172 -0.000021725 41 6 0.000188505 -0.000079571 0.000363604 42 1 0.000101500 -0.000077752 -0.000050179 43 1 -0.000071563 0.000378372 -0.000343550 44 6 0.000645187 -0.000643496 0.000738255 45 6 -0.000512917 0.000469484 -0.000793647 46 1 -0.000156236 0.000043254 0.000252251 47 6 -0.000192698 0.000107595 0.000951255 48 1 0.000299573 0.000986423 -0.000142258 49 1 -0.000990567 -0.000359985 -0.000752869 50 1 0.000832655 -0.000649704 0.000013784 51 6 0.000479956 0.000388536 0.000339138 52 1 -0.000376336 -0.000123215 -0.000498077 53 1 0.000018181 -0.000018040 -0.000000291 54 17 -0.000617015 -0.000506468 0.000018694 55 7 -0.001492008 0.001456933 0.001489999 56 1 0.000457573 0.000055423 -0.000016901 57 1 0.000034713 -0.000106489 0.000600563 58 1 0.001291339 -0.001467842 -0.002170466 59 1 0.000289080 0.000232442 -0.000018470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170466 RMS 0.000448820 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 = 0.17953 NET REACTION COORDINATE UP TO THIS POINT = 60.73520 # 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 2.698268 1.153584 -0.508091 2 6 0 1.647172 -0.012293 -0.542674 3 6 0 1.639875 -0.946843 0.690142 4 6 0 1.519799 -0.123703 1.981031 5 6 0 2.623142 0.936567 2.057822 6 6 0 2.564678 1.864316 0.852072 7 1 0 0.692359 0.527995 -0.505440 8 1 0 0.563276 0.405522 2.003452 9 1 0 1.549053 -0.787163 2.853163 10 1 0 2.476589 1.511336 2.977519 11 1 0 3.610673 0.474951 2.151908 12 1 0 1.605754 2.401139 0.869413 13 6 0 2.339096 2.176754 -1.597385 14 1 0 2.928707 3.084578 -1.439016 15 1 0 2.559621 1.809304 -2.603836 16 1 0 1.281487 2.454986 -1.555352 17 6 0 4.149017 0.714140 -0.750252 18 1 0 4.259755 0.167938 -1.691728 19 1 0 4.775543 1.608320 -0.822232 20 1 0 4.564783 0.094815 0.047156 21 6 0 2.838980 -1.895637 0.809456 22 1 0 2.635029 -2.675354 1.549038 23 1 0 3.113665 -2.385576 -0.126893 24 1 0 3.720637 -1.363606 1.158518 25 6 0 1.646763 -0.803814 -1.840066 26 1 0 1.560381 -0.153688 -2.712439 27 1 0 2.557173 -1.394375 -1.968899 28 6 0 0.390273 -1.759129 -1.902276 29 1 0 -0.494183 -1.118477 -1.913408 30 1 0 0.425656 -2.367828 -2.806882 31 6 0 0.269290 -1.899193 0.591989 32 1 0 0.361263 -2.618520 1.411512 33 6 0 0.472380 -2.555579 -0.681543 34 6 0 0.897428 -3.958136 -0.765968 35 1 0 1.556902 -4.154584 -1.615359 36 1 0 1.304495 -4.351490 0.165741 37 1 0 -0.032033 -4.516981 -0.974131 38 6 0 -1.048141 -1.117477 0.735773 39 1 0 -1.098235 -0.740826 1.759068 40 1 0 -1.067141 -0.242448 0.082983 41 6 0 -2.299078 -1.965713 0.459054 42 1 0 -2.283354 -2.332369 -0.574894 43 1 0 -2.306438 -2.846969 1.110597 44 6 0 -3.540207 -1.129885 0.684956 45 6 0 -4.018070 -0.402118 -0.336670 46 1 0 -3.526486 -0.489110 -1.304556 47 6 0 -4.089328 -1.143824 2.080725 48 1 0 -4.482681 -2.134553 2.323902 49 1 0 -3.306775 -0.930350 2.813598 50 1 0 -4.887172 -0.422032 2.237343 51 6 0 -5.127322 0.585383 -0.300489 52 1 0 -5.805877 0.465192 -1.145223 53 1 0 -5.702868 0.562449 0.621811 54 17 0 -4.456367 2.264008 -0.449915 55 7 0 4.227779 5.116160 -0.481887 56 1 0 5.211422 5.173791 -0.238282 57 1 0 4.126214 5.572168 -1.384067 58 1 0 3.724929 5.683598 0.188309 59 1 0 3.340913 2.634263 0.912736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2771345 0.1448222 0.1139068 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.6878896406 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000139 0.000058 -0.000252 Rot= 1.000000 0.000071 -0.000020 0.000014 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) = -1298.98468278 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15672450D+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 0.000434618 -0.000721184 0.000382491 2 6 -0.000225534 0.000030028 0.000086979 3 6 0.000243223 0.000505261 0.000167536 4 6 -0.000737472 -0.000413688 0.000249468 5 6 0.000292146 0.000344498 -0.000252754 6 6 0.000025439 0.000538600 0.000248434 7 1 -0.000054258 -0.000103900 0.000004543 8 1 0.000156244 -0.000187683 -0.000020663 9 1 0.000000483 0.000196628 -0.000255503 10 1 -0.000050924 0.000105056 0.000008520 11 1 0.000218170 -0.000072820 -0.000034678 12 1 0.000305953 -0.000199759 0.000039578 13 6 0.000622306 -0.000114940 0.000021178 14 1 0.000041854 0.000105099 0.000066717 15 1 -0.000021689 0.000000506 -0.000115291 16 1 -0.000626328 0.000181336 -0.000068778 17 6 0.000489696 0.000067688 0.000526575 18 1 0.000166149 0.000159340 0.000026210 19 1 -0.000316646 -0.000625464 -0.000076345 20 1 -0.000452501 0.000560746 -0.000601019 21 6 -0.000521079 -0.000189137 -0.000071716 22 1 -0.000164116 -0.000175404 0.000096891 23 1 0.000181123 -0.000092354 -0.000233989 24 1 0.000385112 0.000255017 0.000100178 25 6 0.000045525 0.000117761 -0.000108794 26 1 0.000022522 -0.000042711 0.000024267 27 1 -0.000015129 -0.000042242 -0.000036656 28 6 0.000078052 0.000154340 0.000266169 29 1 -0.000021336 -0.000002556 -0.000041235 30 1 0.000037719 -0.000075895 0.000067937 31 6 0.000284426 -0.000006123 0.000411034 32 1 0.000031024 0.000065449 -0.000042015 33 6 -0.000094262 -0.000486013 -0.000833983 34 6 0.000488268 0.000273388 0.000329996 35 1 -0.000074199 0.000076941 0.000092146 36 1 -0.000137992 0.000108066 -0.000377696 37 1 -0.000234715 -0.000096388 0.000094695 38 6 0.000039884 0.000288416 0.000084963 39 1 -0.000002084 -0.000033793 -0.000049189 40 1 -0.000033323 0.000074571 -0.000016387 41 6 -0.000189782 0.000157817 -0.000199763 42 1 -0.000094783 0.000022674 -0.000004032 43 1 0.000052429 -0.000252387 0.000244618 44 6 -0.000337006 0.000335212 -0.000485213 45 6 0.000216195 -0.000436993 0.000589437 46 1 0.000134154 -0.000009116 -0.000196348 47 6 0.000470860 0.000206646 -0.001152462 48 1 -0.000547359 -0.001389474 0.000135128 49 1 0.001133976 0.000284788 0.000910248 50 1 -0.000938389 0.000983659 0.000089724 51 6 -0.000282900 -0.000247970 0.000002966 52 1 0.000066047 0.000081205 0.000110784 53 1 -0.000033870 0.000005444 0.000020443 54 17 -0.000478916 -0.000027218 -0.000078902 55 7 0.001811337 -0.000526712 -0.002845629 56 1 -0.000781828 -0.000000949 0.000048753 57 1 0.000137744 -0.000528514 0.001316453 58 1 -0.000866759 0.001028278 0.001358364 59 1 -0.000277497 -0.000213071 -0.000024383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845629 RMS 0.000453485 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 = 0.17011 NET REACTION COORDINATE UP TO THIS POINT = 60.90531 # 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 2.700141 1.151431 -0.505607 2 6 0 1.647533 -0.011841 -0.540631 3 6 0 1.640802 -0.945851 0.691817 4 6 0 1.519926 -0.123602 1.982808 5 6 0 2.625616 0.937265 2.059132 6 6 0 2.567116 1.864547 0.853941 7 1 0 0.692501 0.527383 -0.503463 8 1 0 0.563960 0.405053 2.005313 9 1 0 1.549741 -0.786800 2.854050 10 1 0 2.477859 1.512504 2.978591 11 1 0 3.613165 0.474797 2.153241 12 1 0 1.608573 2.400597 0.871756 13 6 0 2.340789 2.176544 -1.593930 14 1 0 2.931999 3.083448 -1.435241 15 1 0 2.557599 1.809666 -2.601681 16 1 0 1.282275 2.457624 -1.550794 17 6 0 4.150281 0.713540 -0.749141 18 1 0 4.262863 0.168341 -1.690867 19 1 0 4.774325 1.607130 -0.822766 20 1 0 4.566908 0.097694 0.046992 21 6 0 2.838362 -1.897080 0.809885 22 1 0 2.632456 -2.675737 1.550523 23 1 0 3.112974 -2.388047 -0.126369 24 1 0 3.722686 -1.365646 1.156784 25 6 0 1.647904 -0.802698 -1.838822 26 1 0 1.561836 -0.151991 -2.710768 27 1 0 2.558083 -1.393657 -1.968121 28 6 0 0.391751 -1.758572 -1.903126 29 1 0 -0.493521 -1.118988 -1.917302 30 1 0 0.430321 -2.368378 -2.807101 31 6 0 0.270537 -1.898425 0.591313 32 1 0 0.361886 -2.617683 1.410686 33 6 0 0.472387 -2.555979 -0.683725 34 6 0 0.899142 -3.957045 -0.766687 35 1 0 1.560082 -4.152054 -1.615257 36 1 0 1.303316 -4.350804 0.164923 37 1 0 -0.030931 -4.516996 -0.976584 38 6 0 -1.048215 -1.116566 0.734239 39 1 0 -1.098846 -0.740157 1.757521 40 1 0 -1.067669 -0.241380 0.081585 41 6 0 -2.299712 -1.965702 0.457763 42 1 0 -2.284913 -2.333044 -0.576005 43 1 0 -2.306077 -2.846911 1.110908 44 6 0 -3.540612 -1.129382 0.683468 45 6 0 -4.018627 -0.402074 -0.337288 46 1 0 -3.528182 -0.488064 -1.306281 47 6 0 -4.089906 -1.143604 2.079272 48 1 0 -4.514125 -2.126663 2.308591 49 1 0 -3.300333 -0.964557 2.815374 50 1 0 -4.865532 -0.398550 2.246763 51 6 0 -5.130402 0.583713 -0.299466 52 1 0 -5.809540 0.463493 -1.143439 53 1 0 -5.705335 0.559713 0.623292 54 17 0 -4.462112 2.263932 -0.448864 55 7 0 4.231317 5.115249 -0.490374 56 1 0 5.213136 5.173472 -0.247527 57 1 0 4.127347 5.570571 -1.390222 58 1 0 3.731299 5.687310 0.185463 59 1 0 3.342483 2.634102 0.913423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2771719 0.1446707 0.1138168 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.3847384918 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000141 0.000007 -0.000050 Rot= 1.000000 0.000028 -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) = -1298.98470562 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16074702D+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 -0.000280767 0.000647785 -0.000064965 2 6 0.000242645 -0.000350306 -0.000100150 3 6 -0.000215573 -0.000279379 -0.000268983 4 6 0.000606162 0.000102899 -0.000260009 5 6 -0.000327200 -0.000242307 0.000305114 6 6 -0.000089029 -0.000421454 -0.000064978 7 1 -0.000071500 0.000174053 -0.000003185 8 1 -0.000187750 0.000134321 -0.000020001 9 1 0.000034506 -0.000087926 0.000178362 10 1 0.000116131 -0.000038850 -0.000025957 11 1 -0.000072941 0.000000721 0.000024384 12 1 -0.000055604 0.000008132 -0.000074473 13 6 -0.000337867 0.000079477 -0.000151011 14 1 0.000018346 0.000017071 -0.000055190 15 1 0.000117975 0.000074953 0.000050893 16 1 0.000357894 -0.000153296 0.000047401 17 6 -0.000304591 0.000071403 -0.000505767 18 1 -0.000043137 -0.000051585 0.000031065 19 1 0.000324189 0.000416532 -0.000040020 20 1 0.000200890 -0.000549740 0.000593604 21 6 0.000261287 0.000332944 0.000235269 22 1 0.000090428 -0.000020749 -0.000055051 23 1 -0.000119202 -0.000005171 -0.000075898 24 1 -0.000268863 -0.000161179 0.000081102 25 6 -0.000016104 -0.000010346 0.000043736 26 1 0.000006685 -0.000037913 0.000037711 27 1 -0.000014364 0.000066549 0.000039811 28 6 0.000022013 -0.000129191 -0.000331509 29 1 0.000035082 -0.000025732 0.000080114 30 1 -0.000040063 0.000152330 0.000011169 31 6 -0.000294803 0.000030683 -0.000286829 32 1 -0.000035654 -0.000059155 0.000020760 33 6 0.000185221 0.000640849 0.000813461 34 6 -0.000594240 -0.000339846 -0.000537827 35 1 -0.000102182 -0.000087225 0.000089685 36 1 0.000201405 -0.000026775 0.000174393 37 1 0.000477338 0.000255419 0.000105505 38 6 0.000084853 -0.000218497 -0.000022942 39 1 -0.000015222 0.000008491 0.000008155 40 1 0.000000508 -0.000002086 -0.000034583 41 6 0.000119281 -0.000017817 0.000151794 42 1 0.000008302 0.000014438 0.000052358 43 1 -0.000034213 0.000193489 -0.000138279 44 6 0.000149191 0.000006966 0.000262386 45 6 -0.000508743 0.000274227 -0.000273909 46 1 0.000029682 -0.000002147 0.000068424 47 6 0.000107122 -0.000160442 -0.000395663 48 1 -0.000209417 -0.000430181 0.000105878 49 1 0.000602538 0.000090730 0.000384061 50 1 -0.000403735 0.000394613 -0.000108598 51 6 0.000198108 -0.000178084 0.000072179 52 1 0.000018839 -0.000020564 -0.000010946 53 1 0.000051118 -0.000058742 -0.000012097 54 17 -0.000534224 -0.000143958 -0.000060474 55 7 -0.001617460 0.001057036 0.001791983 56 1 0.001089983 -0.000097497 0.000092157 57 1 -0.000011533 0.000390448 -0.000306841 58 1 0.000841520 -0.001378446 -0.001693105 59 1 0.000206739 0.000150026 0.000026326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791983 RMS 0.000359402 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 = 0.16705 NET REACTION COORDINATE UP TO THIS POINT = 61.07237 # 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 2.700470 1.153298 -0.506238 2 6 0 1.648254 -0.011895 -0.541280 3 6 0 1.640178 -0.946428 0.691014 4 6 0 1.520828 -0.123899 1.982406 5 6 0 2.624901 0.935637 2.059917 6 6 0 2.567613 1.863786 0.854234 7 1 0 0.693341 0.529708 -0.504608 8 1 0 0.564423 0.405962 2.004907 9 1 0 1.549807 -0.787142 2.854443 10 1 0 2.479906 1.511609 2.979541 11 1 0 3.612622 0.471904 2.153559 12 1 0 1.609415 2.400124 0.871617 13 6 0 2.341604 2.178548 -1.594271 14 1 0 2.938916 3.082526 -1.441541 15 1 0 2.550994 1.808515 -2.602188 16 1 0 1.286363 2.464433 -1.543864 17 6 0 4.151038 0.713835 -0.749343 18 1 0 4.263639 0.171644 -1.692724 19 1 0 4.778060 1.607546 -0.819288 20 1 0 4.565118 0.091701 0.046936 21 6 0 2.838257 -1.896411 0.810747 22 1 0 2.632971 -2.675190 1.550848 23 1 0 3.112170 -2.388027 -0.125435 24 1 0 3.720383 -1.365320 1.159314 25 6 0 1.648605 -0.802890 -1.838814 26 1 0 1.563241 -0.152656 -2.710893 27 1 0 2.559013 -1.393550 -1.966859 28 6 0 0.392252 -1.758448 -1.903040 29 1 0 -0.492502 -1.118299 -1.916451 30 1 0 0.430186 -2.367484 -2.807154 31 6 0 0.269420 -1.898062 0.591381 32 1 0 0.360645 -2.617654 1.410724 33 6 0 0.473087 -2.554317 -0.681910 34 6 0 0.898540 -3.956611 -0.766300 35 1 0 1.557866 -4.152283 -1.615610 36 1 0 1.307169 -4.349670 0.165085 37 1 0 -0.029820 -4.516667 -0.973601 38 6 0 -1.048455 -1.116208 0.733838 39 1 0 -1.098495 -0.738439 1.756554 40 1 0 -1.067555 -0.242082 0.079911 41 6 0 -2.299595 -1.965103 0.458201 42 1 0 -2.284798 -2.333149 -0.575285 43 1 0 -2.307113 -2.845190 1.111157 44 6 0 -3.539773 -1.128611 0.683886 45 6 0 -4.020110 -0.402539 -0.337708 46 1 0 -3.528872 -0.488392 -1.306269 47 6 0 -4.089472 -1.143916 2.079522 48 1 0 -4.549246 -2.116000 2.294730 49 1 0 -3.291306 -1.003368 2.817880 50 1 0 -4.839844 -0.372467 2.255526 51 6 0 -5.131044 0.582058 -0.298270 52 1 0 -5.811824 0.461913 -1.140494 53 1 0 -5.704022 0.556291 0.625750 54 17 0 -4.464885 2.263023 -0.449583 55 7 0 4.235184 5.115503 -0.493506 56 1 0 5.218102 5.163513 -0.243916 57 1 0 4.136102 5.604941 -1.378074 58 1 0 3.726095 5.654521 0.192247 59 1 0 3.344732 2.632828 0.915138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2772353 0.1445930 0.1137787 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.3408057110 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000125 -0.000039 0.000189 Rot= 1.000000 -0.000042 0.000004 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) = -1298.98469873 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15491150D+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 0.000428274 -0.000360025 0.000073192 2 6 -0.000385146 0.000527457 -0.000022066 3 6 0.000217771 0.000402417 0.000283672 4 6 -0.000957673 -0.000096718 0.000224929 5 6 0.000980921 0.000214512 -0.000206719 6 6 0.000424075 0.000033592 0.000231042 7 1 0.000318404 -0.000348309 0.000008330 8 1 0.000242915 -0.000241006 -0.000000896 9 1 -0.000025841 0.000068127 -0.000199516 10 1 -0.000098998 -0.000176819 -0.000126098 11 1 -0.000338945 0.000274783 -0.000050366 12 1 -0.000113037 0.000140549 0.000058431 13 6 0.000524815 -0.000249067 0.000137560 14 1 0.000016457 0.000057449 0.000077078 15 1 0.000054022 0.000033327 -0.000069117 16 1 -0.000633514 0.000169485 -0.000141373 17 6 0.000464344 -0.000061809 0.000662753 18 1 -0.000027277 -0.000062031 -0.000012893 19 1 -0.000259421 -0.000457100 0.000114684 20 1 -0.000346124 0.000613869 -0.000738278 21 6 -0.000557684 -0.000370334 -0.000386833 22 1 -0.000134326 -0.000206604 0.000139821 23 1 0.000147050 0.000075019 -0.000002576 24 1 0.000526761 0.000311141 0.000135018 25 6 0.000035494 -0.000007707 -0.000034442 26 1 0.000001677 0.000035673 -0.000091422 27 1 0.000017810 -0.000043120 -0.000041465 28 6 0.000105988 0.000223414 0.000362716 29 1 -0.000020012 0.000024934 -0.000004108 30 1 -0.000012637 -0.000116765 -0.000004538 31 6 0.000099305 0.000101940 0.000507334 32 1 -0.000011644 0.000067450 -0.000011005 33 6 -0.000089011 -0.000542186 -0.001001142 34 6 0.000773726 0.000221639 0.000636961 35 1 0.000018288 0.000024058 -0.000082770 36 1 -0.000237264 0.000171914 -0.000443437 37 1 -0.000478088 -0.000194592 0.000036794 38 6 0.000079764 0.000067799 -0.000016415 39 1 -0.000066181 0.000050279 0.000069975 40 1 -0.000028360 0.000079107 -0.000023546 41 6 -0.000032678 0.000177509 -0.000368911 42 1 -0.000000281 0.000022778 0.000015278 43 1 0.000058049 -0.000336466 0.000264848 44 6 -0.000348757 0.000298822 -0.000453519 45 6 0.000675439 -0.000448903 0.000411511 46 1 -0.000050862 -0.000001177 -0.000001286 47 6 -0.000117630 0.000210752 0.000513782 48 1 0.000299850 0.000519999 0.000014388 49 1 -0.000719345 -0.000026579 -0.000424117 50 1 0.000542912 -0.000595776 0.000042522 51 6 -0.000294026 0.000142660 0.000252143 52 1 -0.000142521 -0.000094355 -0.000174932 53 1 0.000012330 0.000107650 -0.000058329 54 17 -0.000514229 -0.000144711 0.000007137 55 7 0.002570517 -0.001388763 -0.004124267 56 1 -0.001225099 0.000231971 0.000140231 57 1 0.000283515 -0.000764167 0.001035319 58 1 -0.001349880 0.001876062 0.002854481 59 1 -0.000303981 -0.000243048 0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004124267 RMS 0.000572442 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 = 0.17812 NET REACTION COORDINATE UP TO THIS POINT = 61.25049 # 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 2.701105 1.153340 -0.506105 2 6 0 1.648662 -0.010798 -0.541479 3 6 0 1.640158 -0.944972 0.691304 4 6 0 1.519338 -0.122746 1.982210 5 6 0 2.626122 0.936550 2.059354 6 6 0 2.568413 1.863624 0.854579 7 1 0 0.694342 0.527574 -0.504410 8 1 0 0.563968 0.406149 2.004180 9 1 0 1.548123 -0.786280 2.853536 10 1 0 2.479273 1.510490 2.979183 11 1 0 3.612884 0.474161 2.153182 12 1 0 1.610820 2.402702 0.872196 13 6 0 2.343211 2.177954 -1.595165 14 1 0 2.933080 3.086829 -1.436662 15 1 0 2.566116 1.811693 -2.601881 16 1 0 1.283776 2.456089 -1.555907 17 6 0 4.151253 0.713101 -0.749485 18 1 0 4.260869 0.167294 -1.691362 19 1 0 4.777926 1.606009 -0.823465 20 1 0 4.567389 0.094620 0.045905 21 6 0 2.837623 -1.896248 0.810631 22 1 0 2.632302 -2.674335 1.552059 23 1 0 3.112211 -2.387624 -0.124969 24 1 0 3.721712 -1.364441 1.157584 25 6 0 1.649390 -0.802378 -1.839089 26 1 0 1.564288 -0.152550 -2.711736 27 1 0 2.559342 -1.393744 -1.966980 28 6 0 0.392311 -1.757105 -1.902465 29 1 0 -0.491791 -1.115980 -1.914164 30 1 0 0.428271 -2.365542 -2.807196 31 6 0 0.270576 -1.897151 0.591384 32 1 0 0.360655 -2.616548 1.410851 33 6 0 0.472545 -2.554786 -0.683549 34 6 0 0.898039 -3.956668 -0.765587 35 1 0 1.552721 -4.155842 -1.618289 36 1 0 1.308700 -4.346688 0.164449 37 1 0 -0.034413 -4.516801 -0.965166 38 6 0 -1.047833 -1.115303 0.733571 39 1 0 -1.099784 -0.736898 1.756325 40 1 0 -1.067728 -0.240912 0.079481 41 6 0 -2.298811 -1.964734 0.457869 42 1 0 -2.284144 -2.332297 -0.575541 43 1 0 -2.304920 -2.845149 1.111603 44 6 0 -3.539539 -1.128818 0.684280 45 6 0 -4.019238 -0.402710 -0.336408 46 1 0 -3.529304 -0.488381 -1.305519 47 6 0 -4.088736 -1.143382 2.080454 48 1 0 -4.558070 -2.108952 2.293898 49 1 0 -3.291370 -1.014290 2.818149 50 1 0 -4.828361 -0.365978 2.261155 51 6 0 -5.132896 0.580859 -0.298134 52 1 0 -5.813710 0.456402 -1.141522 53 1 0 -5.706327 0.556543 0.625280 54 17 0 -4.468198 2.261831 -0.450134 55 7 0 4.237766 5.113806 -0.497085 56 1 0 5.213479 5.136340 -0.227280 57 1 0 4.159585 5.650540 -1.354900 58 1 0 3.726233 5.627165 0.220529 59 1 0 3.346105 2.631059 0.915503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2773463 0.1445162 0.1137539 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.3130906075 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000114 -0.000006 0.000343 Rot= 1.000000 -0.000068 0.000023 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) = -1298.98468512 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15541848D+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 0.000142069 -0.000187792 0.000039333 2 6 0.000564104 -0.000585777 0.000062132 3 6 0.000110850 -0.000324450 -0.000095943 4 6 0.000820096 -0.000221080 -0.000091403 5 6 -0.000787096 -0.000364325 0.000117902 6 6 -0.000208816 0.000577139 -0.000244438 7 1 -0.000646768 0.000550883 -0.000065803 8 1 -0.000377378 0.000332655 0.000015106 9 1 0.000012023 -0.000012085 0.000054674 10 1 0.000013315 0.000257066 0.000166840 11 1 0.000325181 -0.000319299 0.000018159 12 1 0.000275502 -0.000223981 -0.000009472 13 6 0.000108570 0.000492817 -0.000047438 14 1 -0.000248280 -0.000231240 0.000017535 15 1 -0.000109016 -0.000035904 0.000079076 16 1 0.000384034 -0.000091567 -0.000005296 17 6 -0.000078378 0.000215329 -0.000344906 18 1 0.000099692 0.000115363 0.000067865 19 1 -0.000070781 -0.000120133 -0.000062017 20 1 -0.000027805 -0.000168141 0.000317235 21 6 0.000280381 0.000443771 0.000415640 22 1 -0.000002318 -0.000021597 -0.000082268 23 1 -0.000008777 -0.000133286 -0.000269937 24 1 -0.000255733 -0.000173552 0.000018431 25 6 0.000011226 0.000043387 0.000105666 26 1 -0.000015476 0.000008358 0.000026362 27 1 0.000015810 -0.000028307 -0.000015529 28 6 -0.000082387 0.000046880 -0.000323433 29 1 -0.000015036 0.000001935 -0.000031442 30 1 0.000020245 -0.000000062 -0.000045145 31 6 -0.000266263 0.000068883 -0.000261873 32 1 0.000073883 -0.000018741 0.000009740 33 6 0.000254362 0.000258418 0.000680744 34 6 -0.000670127 -0.000135381 -0.000825336 35 1 -0.000230577 0.000006946 0.000232172 36 1 0.000252804 -0.000155117 0.000361555 37 1 0.000563534 0.000318895 0.000104834 38 6 -0.000103632 0.000149632 -0.000018303 39 1 0.000096490 -0.000077409 -0.000108267 40 1 0.000035990 -0.000090381 0.000068388 41 6 -0.000009874 -0.000026777 0.000163270 42 1 -0.000010543 -0.000079896 -0.000092393 43 1 -0.000020634 -0.000022919 -0.000065850 44 6 0.000126619 -0.000083922 0.000318176 45 6 -0.000465049 0.000322442 -0.000208292 46 1 0.000053418 -0.000001826 -0.000027524 47 6 0.000357650 0.000057835 -0.000587804 48 1 -0.000268670 -0.000730413 0.000058991 49 1 0.000641669 0.000158178 0.000462656 50 1 -0.000659785 0.000586573 -0.000003426 51 6 -0.000117536 -0.000394640 -0.000479868 52 1 0.000435421 0.000207863 0.000509048 53 1 -0.000058075 -0.000099548 0.000144137 54 17 -0.000572553 -0.000073454 -0.000147641 55 7 -0.003389964 0.002201024 0.003139059 56 1 0.001546007 0.000029182 0.000067577 57 1 -0.000088939 -0.000138049 0.000686232 58 1 0.002178858 -0.002169626 -0.003947265 59 1 0.000066462 0.000089219 -0.000020222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947265 RMS 0.000615522 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 = 0.17239 NET REACTION COORDINATE UP TO THIS POINT = 61.42287 # 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 2.702482 1.152295 -0.508290 2 6 0 1.649779 -0.011287 -0.541261 3 6 0 1.641097 -0.945071 0.691676 4 6 0 1.521167 -0.121226 1.982092 5 6 0 2.626995 0.937387 2.057892 6 6 0 2.570747 1.865127 0.851525 7 1 0 0.694650 0.530814 -0.505509 8 1 0 0.565116 0.410158 2.003576 9 1 0 1.549034 -0.783325 2.854951 10 1 0 2.481876 1.514414 2.977094 11 1 0 3.614017 0.472955 2.151245 12 1 0 1.614405 2.404369 0.869572 13 6 0 2.343605 2.177260 -1.597033 14 1 0 2.920658 3.091808 -1.429645 15 1 0 2.578046 1.816218 -2.602742 16 1 0 1.281566 2.443144 -1.567024 17 6 0 4.151981 0.713419 -0.751475 18 1 0 4.263548 0.159706 -1.688087 19 1 0 4.777045 1.605793 -0.834463 20 1 0 4.567890 0.102970 0.050961 21 6 0 2.839293 -1.895255 0.811020 22 1 0 2.633465 -2.673663 1.551660 23 1 0 3.112991 -2.387486 -0.125253 24 1 0 3.722778 -1.364196 1.157885 25 6 0 1.649593 -0.802888 -1.838744 26 1 0 1.564875 -0.152238 -2.710832 27 1 0 2.559134 -1.394932 -1.967288 28 6 0 0.392359 -1.757670 -1.903361 29 1 0 -0.491885 -1.116788 -1.917353 30 1 0 0.430559 -2.367601 -2.807200 31 6 0 0.270082 -1.895676 0.591400 32 1 0 0.361374 -2.614741 1.411343 33 6 0 0.472824 -2.553562 -0.682057 34 6 0 0.897453 -3.955584 -0.764954 35 1 0 1.550246 -4.155195 -1.617822 36 1 0 1.312545 -4.345400 0.165083 37 1 0 -0.033368 -4.515713 -0.961803 38 6 0 -1.048957 -1.114527 0.732933 39 1 0 -1.099372 -0.735942 1.755149 40 1 0 -1.068722 -0.241071 0.078261 41 6 0 -2.299782 -1.965055 0.458510 42 1 0 -2.285952 -2.333780 -0.575015 43 1 0 -2.305682 -2.845360 1.112127 44 6 0 -3.539842 -1.128779 0.684916 45 6 0 -4.021485 -0.403976 -0.336526 46 1 0 -3.531714 -0.489608 -1.306012 47 6 0 -4.087737 -1.141749 2.081434 48 1 0 -4.553967 -2.108330 2.296209 49 1 0 -3.290957 -1.008683 2.818554 50 1 0 -4.830564 -0.366939 2.261011 51 6 0 -5.135050 0.578217 -0.295792 52 1 0 -5.817669 0.455326 -1.135701 53 1 0 -5.706126 0.552068 0.629828 54 17 0 -4.473197 2.261226 -0.451689 55 7 0 4.242424 5.112404 -0.492151 56 1 0 5.219831 5.108415 -0.210009 57 1 0 4.183669 5.680395 -1.332986 58 1 0 3.731434 5.609277 0.223052 59 1 0 3.349731 2.631221 0.911440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2774719 0.1443629 0.1136812 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2120.0936655032 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000287 -0.000012 0.000195 Rot= 1.000000 -0.000010 0.000002 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) = -1298.98466754 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15771532D+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 -0.000204798 0.000586852 0.000036215 2 6 -0.000657945 0.000248430 -0.000184418 3 6 -0.000023504 0.000421139 -0.000082947 4 6 -0.000749725 0.000171153 0.000026880 5 6 0.000454843 0.000448208 0.000058293 6 6 0.000162534 -0.000736615 0.000284902 7 1 0.000583604 -0.000458302 0.000078215 8 1 0.000453773 -0.000406656 -0.000052929 9 1 0.000022267 0.000082103 -0.000158881 10 1 0.000047381 -0.000257071 -0.000195990 11 1 -0.000193420 0.000163809 0.000060644 12 1 -0.000229111 0.000111494 -0.000090330 13 6 -0.000104841 -0.000167737 -0.000096416 14 1 0.000292366 0.000120776 -0.000168378 15 1 0.000075053 -0.000001753 -0.000092805 16 1 -0.000177561 0.000100618 0.000121076 17 6 0.000168820 -0.000480729 0.000337837 18 1 -0.000086449 -0.000093361 -0.000080030 19 1 0.000161978 0.000297947 0.000077701 20 1 0.000165163 -0.000024086 -0.000096244 21 6 -0.000386311 -0.000318151 -0.000305410 22 1 0.000030226 -0.000117883 0.000080767 23 1 -0.000023243 0.000143344 0.000138965 24 1 0.000175055 0.000152872 0.000132300 25 6 -0.000007180 -0.000005728 -0.000089531 26 1 0.000011422 -0.000002845 -0.000018522 27 1 0.000004648 0.000058164 0.000018807 28 6 0.000122165 -0.000016043 0.000302499 29 1 -0.000012417 -0.000023853 0.000010565 30 1 -0.000049851 0.000065340 0.000098927 31 6 0.000062175 -0.000119093 0.000375211 32 1 -0.000092289 0.000043812 -0.000073737 33 6 -0.000038409 0.000150683 -0.000726300 34 6 0.000649804 -0.000043400 0.000857344 35 1 0.000111803 -0.000007210 -0.000292937 36 1 -0.000293458 0.000176699 -0.000457311 37 1 -0.000386476 -0.000195089 0.000007351 38 6 0.000254780 -0.000227709 -0.000085962 39 1 -0.000061382 0.000099726 0.000185678 40 1 -0.000039863 0.000103996 -0.000075412 41 6 0.000201426 0.000005059 -0.000270101 42 1 0.000040100 0.000102664 0.000165260 43 1 0.000017822 -0.000024430 0.000083722 44 6 -0.000204965 0.000244557 -0.000144276 45 6 0.000239331 -0.000129834 0.000128256 46 1 -0.000108329 -0.000026132 0.000104705 47 6 0.000023064 0.000074855 -0.000701360 48 1 -0.000290735 -0.000850356 0.000169960 49 1 0.000809614 0.000179495 0.000576903 50 1 -0.000522775 0.000550063 -0.000008663 51 6 -0.000029577 0.000267072 0.000532379 52 1 -0.000228863 -0.000125321 -0.000386976 53 1 0.000207434 0.000162682 -0.000238463 54 17 -0.000627196 -0.000412395 0.000066665 55 7 0.004197273 -0.000784009 -0.003567199 56 1 -0.002715301 0.000342681 -0.000815246 57 1 0.000478268 -0.001481389 0.001137219 58 1 -0.001752706 0.001813306 0.003222407 59 1 0.000074487 0.000047580 0.000079119 ------------------------------------------------------------------- Cartesian Forces: Max 0.004197273 RMS 0.000638906 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 = 0.16419 NET REACTION COORDINATE UP TO THIS POINT = 61.58706 # 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 2.703338 1.154618 -0.509049 2 6 0 1.649850 -0.009737 -0.542704 3 6 0 1.640233 -0.942821 0.690358 4 6 0 1.520322 -0.118621 1.980560 5 6 0 2.627005 0.939578 2.057284 6 6 0 2.571413 1.865857 0.851042 7 1 0 0.696016 0.531052 -0.506278 8 1 0 0.565433 0.411395 2.001627 9 1 0 1.548249 -0.780349 2.852901 10 1 0 2.481294 1.515441 2.976326 11 1 0 3.613552 0.475546 2.151869 12 1 0 1.615234 2.406680 0.867431 13 6 0 2.345681 2.177824 -1.599552 14 1 0 2.923278 3.092597 -1.433578 15 1 0 2.583302 1.815473 -2.604398 16 1 0 1.283358 2.442824 -1.571051 17 6 0 4.153845 0.712298 -0.750593 18 1 0 4.264009 0.153292 -1.684536 19 1 0 4.780747 1.603769 -0.838603 20 1 0 4.569568 0.105172 0.053815 21 6 0 2.838339 -1.893468 0.810487 22 1 0 2.633671 -2.672097 1.551367 23 1 0 3.112946 -2.384771 -0.125295 24 1 0 3.721674 -1.361899 1.157911 25 6 0 1.650475 -0.802086 -1.839480 26 1 0 1.566043 -0.152413 -2.712337 27 1 0 2.560253 -1.393971 -1.966548 28 6 0 0.393528 -1.757617 -1.903580 29 1 0 -0.491083 -1.117194 -1.919160 30 1 0 0.432162 -2.368171 -2.806884 31 6 0 0.270928 -1.894536 0.590816 32 1 0 0.360492 -2.613620 1.410628 33 6 0 0.473044 -2.553029 -0.682732 34 6 0 0.896132 -3.956211 -0.762959 35 1 0 1.548396 -4.157944 -1.617232 36 1 0 1.309038 -4.344695 0.167443 37 1 0 -0.036669 -4.515944 -0.958662 38 6 0 -1.047587 -1.113027 0.731786 39 1 0 -1.098247 -0.732652 1.753849 40 1 0 -1.067856 -0.240330 0.075636 41 6 0 -2.298272 -1.963419 0.458188 42 1 0 -2.284692 -2.331764 -0.575112 43 1 0 -2.303031 -2.843642 1.112150 44 6 0 -3.539657 -1.128702 0.685632 45 6 0 -4.023685 -0.404640 -0.334970 46 1 0 -3.537621 -0.490692 -1.305705 47 6 0 -4.086356 -1.142378 2.082684 48 1 0 -4.538109 -2.114551 2.303226 49 1 0 -3.290566 -0.993201 2.818460 50 1 0 -4.839835 -0.377448 2.258872 51 6 0 -5.138905 0.576387 -0.292937 52 1 0 -5.824931 0.450103 -1.131243 53 1 0 -5.705805 0.551620 0.634555 54 17 0 -4.479543 2.258694 -0.452712 55 7 0 4.252494 5.106783 -0.487889 56 1 0 5.225968 5.102253 -0.209017 57 1 0 4.194322 5.670091 -1.328168 58 1 0 3.745929 5.605637 0.238232 59 1 0 3.351772 2.631359 0.911232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2777422 0.1441782 0.1136138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.9920640999 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000260 -0.000037 0.000107 Rot= 1.000000 0.000032 -0.000007 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) = -1298.98471327 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15652578D+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 0.000429190 -0.000636590 -0.000046120 2 6 0.000264417 -0.000036988 -0.000035365 3 6 0.000432452 -0.000074198 0.000279014 4 6 0.000310903 -0.000241765 -0.000191994 5 6 -0.000096643 -0.000131495 -0.000132334 6 6 0.000237919 0.000531924 -0.000103662 7 1 -0.000324262 0.000183696 -0.000068352 8 1 -0.000405740 0.000242390 -0.000002092 9 1 -0.000008400 -0.000201836 0.000164479 10 1 -0.000045500 0.000110580 0.000075296 11 1 0.000048690 -0.000075686 0.000011743 12 1 0.000101267 -0.000050205 0.000053733 13 6 0.000306887 -0.000069973 -0.000128653 14 1 0.000078106 0.000020364 -0.000018089 15 1 -0.000155591 -0.000016615 0.000092978 16 1 -0.000093321 0.000175105 0.000016547 17 6 -0.000287983 0.000206918 -0.000145838 18 1 -0.000096214 0.000073143 0.000021714 19 1 -0.000166447 -0.000036214 0.000130615 20 1 0.000169228 -0.000129830 0.000204515 21 6 -0.000099536 0.000133072 0.000149507 22 1 -0.000102780 -0.000050720 -0.000007584 23 1 0.000036097 -0.000090612 -0.000198272 24 1 0.000043393 0.000056112 0.000050494 25 6 -0.000057383 -0.000003633 -0.000096458 26 1 -0.000002050 -0.000016840 -0.000009319 27 1 -0.000000237 0.000032622 -0.000035995 28 6 0.000135591 0.000032370 -0.000154334 29 1 0.000018930 -0.000009699 0.000097861 30 1 -0.000012560 0.000059360 0.000005411 31 6 -0.000169170 0.000173337 0.000089110 32 1 0.000082379 0.000019557 0.000055284 33 6 0.000060928 -0.000281144 -0.000067770 34 6 -0.000067701 0.000082565 -0.000597260 35 1 -0.000279085 0.000027137 0.000417224 36 1 0.000122774 -0.000027096 0.000011940 37 1 0.000229007 0.000223375 0.000065429 38 6 -0.000067206 0.000226987 0.000019990 39 1 -0.000008044 -0.000050674 -0.000117627 40 1 0.000032152 -0.000001677 0.000061229 41 6 -0.000072535 -0.000023294 0.000067164 42 1 0.000005087 -0.000012153 -0.000028769 43 1 -0.000013385 -0.000015592 -0.000017809 44 6 -0.000069415 0.000110173 0.000010768 45 6 -0.000265991 -0.000013936 0.000103986 46 1 0.000203402 -0.000033783 -0.000133397 47 6 0.000452308 0.000070410 -0.000550577 48 1 -0.000275534 -0.000797458 0.000142118 49 1 0.000616144 0.000102028 0.000443002 50 1 -0.000624191 0.000599237 0.000014011 51 6 -0.000182011 -0.000202488 -0.000188587 52 1 0.000302964 0.000013868 0.000277511 53 1 -0.000126676 0.000069375 0.000028274 54 17 -0.000514321 -0.000064438 -0.000068566 55 7 -0.001427394 0.000090619 0.002213850 56 1 0.001497487 -0.000125536 0.000117537 57 1 -0.000394559 0.000490726 -0.000554477 58 1 0.000540669 -0.000551214 -0.001810643 59 1 -0.000246505 -0.000083663 0.000017609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213850 RMS 0.000343279 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 = 0.16111 NET REACTION COORDINATE UP TO THIS POINT = 61.74818 # 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 2.704473 1.152963 -0.508953 2 6 0 1.650525 -0.008929 -0.542889 3 6 0 1.640671 -0.942350 0.690841 4 6 0 1.519641 -0.118366 1.980458 5 6 0 2.626088 0.939804 2.057375 6 6 0 2.571835 1.866971 0.850330 7 1 0 0.695488 0.532937 -0.508662 8 1 0 0.563915 0.414319 1.999491 9 1 0 1.545278 -0.780561 2.853793 10 1 0 2.478768 1.516806 2.976050 11 1 0 3.612697 0.475588 2.153615 12 1 0 1.615752 2.406938 0.867261 13 6 0 2.348301 2.177879 -1.600217 14 1 0 2.938331 3.085971 -1.443226 15 1 0 2.570963 1.809188 -2.605815 16 1 0 1.289503 2.456418 -1.561934 17 6 0 4.153879 0.712643 -0.750059 18 1 0 4.265078 0.157359 -1.685715 19 1 0 4.779876 1.604144 -0.832361 20 1 0 4.568906 0.102275 0.052663 21 6 0 2.838378 -1.892573 0.810489 22 1 0 2.632056 -2.670921 1.550995 23 1 0 3.112747 -2.384043 -0.125643 24 1 0 3.721892 -1.360861 1.157602 25 6 0 1.651047 -0.801859 -1.839901 26 1 0 1.566730 -0.152684 -2.713084 27 1 0 2.561140 -1.393350 -1.966899 28 6 0 0.394004 -1.757124 -1.903859 29 1 0 -0.490057 -1.115925 -1.917174 30 1 0 0.431619 -2.366148 -2.807967 31 6 0 0.270848 -1.893288 0.590538 32 1 0 0.361099 -2.611781 1.410954 33 6 0 0.472690 -2.553189 -0.683016 34 6 0 0.895227 -3.955720 -0.763524 35 1 0 1.551195 -4.156245 -1.613254 36 1 0 1.304307 -4.346312 0.168136 37 1 0 -0.035962 -4.514345 -0.965127 38 6 0 -1.047904 -1.111550 0.731227 39 1 0 -1.097932 -0.731542 1.752884 40 1 0 -1.067295 -0.238916 0.075499 41 6 0 -2.298338 -1.962493 0.457749 42 1 0 -2.284171 -2.329463 -0.576152 43 1 0 -2.302491 -2.843193 1.110317 44 6 0 -3.540045 -1.128963 0.685955 45 6 0 -4.025618 -0.405452 -0.334603 46 1 0 -3.538844 -0.490947 -1.305579 47 6 0 -4.084446 -1.143392 2.083646 48 1 0 -4.505352 -2.127919 2.316413 49 1 0 -3.291619 -0.961659 2.816507 50 1 0 -4.862299 -0.399800 2.252297 51 6 0 -5.140827 0.575021 -0.292081 52 1 0 -5.826813 0.448405 -1.129207 53 1 0 -5.708328 0.551344 0.635543 54 17 0 -4.481771 2.258032 -0.453023 55 7 0 4.256117 5.104064 -0.483117 56 1 0 5.241030 5.109089 -0.227759 57 1 0 4.176108 5.637280 -1.343404 58 1 0 3.762732 5.628326 0.225797 59 1 0 3.350194 2.633148 0.910579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778605 0.1440992 0.1135901 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.9166000400 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000103 0.000083 -0.000233 Rot= 1.000000 0.000074 -0.000027 -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) = -1298.98473311 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15476888D+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 -0.000248968 0.001172128 -0.000179165 2 6 -0.000635640 -0.000094767 -0.000224346 3 6 -0.000149498 0.000282448 -0.000401754 4 6 -0.000770473 0.000298513 0.000182192 5 6 0.000227389 0.000413271 0.000061740 6 6 -0.000042353 -0.000755034 0.000242787 7 1 0.000505239 -0.000279761 0.000120498 8 1 0.000638474 -0.000517844 0.000030584 9 1 0.000020459 0.000273249 -0.000322577 10 1 0.000077726 -0.000106939 -0.000148595 11 1 -0.000079765 0.000067950 -0.000003050 12 1 -0.000207479 0.000016010 -0.000106064 13 6 0.000065677 -0.000473405 0.000212502 14 1 0.000023580 0.000056624 0.000210378 15 1 -0.000041288 -0.000043747 -0.000117875 16 1 0.000052482 0.000027196 0.000008253 17 6 0.000025742 -0.000647093 0.000264318 18 1 0.000029752 -0.000013725 -0.000178656 19 1 0.000223290 0.000386669 -0.000015996 20 1 0.000117967 -0.000063645 0.000040741 21 6 -0.000011260 -0.000011794 -0.000000062 22 1 0.000086073 -0.000143547 0.000078361 23 1 -0.000018535 -0.000009058 -0.000012857 24 1 -0.000037381 -0.000071618 0.000106650 25 6 0.000026934 -0.000061458 0.000121403 26 1 -0.000038170 0.000010224 0.000021020 27 1 -0.000041382 -0.000024438 -0.000027658 28 6 0.000107055 0.000168394 0.000175091 29 1 -0.000018497 -0.000012077 -0.000051468 30 1 -0.000033670 -0.000096541 -0.000051903 31 6 -0.000068860 -0.000145806 -0.000055818 32 1 -0.000060508 0.000009764 -0.000026613 33 6 0.000135551 0.000505573 0.000059175 34 6 0.000044508 -0.000033410 0.000577473 35 1 0.000281570 -0.000104517 -0.000495162 36 1 -0.000058584 0.000085794 -0.000157317 37 1 -0.000198753 -0.000079982 0.000004984 38 6 0.000213105 -0.000187667 -0.000031589 39 1 -0.000061639 0.000056837 0.000192880 40 1 -0.000064748 0.000129254 -0.000092776 41 6 0.000173483 0.000277992 -0.000299298 42 1 -0.000069018 -0.000028759 0.000034829 43 1 0.000032819 -0.000202341 0.000167227 44 6 -0.000319727 0.000128947 -0.000169921 45 6 0.000111312 -0.000206213 0.000166103 46 1 -0.000020937 -0.000008726 0.000127072 47 6 -0.000078115 -0.000117308 -0.000031808 48 1 -0.000028857 0.000003813 -0.000070403 49 1 0.000200746 0.000121393 0.000201056 50 1 0.000044886 0.000024312 -0.000013845 51 6 -0.000153118 0.000134606 0.000329262 52 1 -0.000031239 -0.000000562 -0.000240528 53 1 0.000139561 0.000029251 -0.000141567 54 17 -0.000583321 -0.000259156 -0.000047419 55 7 0.004176615 -0.001297183 -0.002789990 56 1 -0.003005462 0.000360844 -0.000513135 57 1 0.000307769 -0.000737817 0.000503777 58 1 -0.001207806 0.001598504 0.002727150 59 1 0.000295288 0.000196379 0.000051708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176615 RMS 0.000570753 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 = 0.18126 NET REACTION COORDINATE UP TO THIS POINT = 61.92944 # 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 2.704527 1.155019 -0.507626 2 6 0 1.650524 -0.009736 -0.542888 3 6 0 1.641050 -0.942885 0.689746 4 6 0 1.520339 -0.118567 1.980100 5 6 0 2.627190 0.939470 2.057967 6 6 0 2.571741 1.866051 0.852511 7 1 0 0.697116 0.531528 -0.505980 8 1 0 0.565709 0.410479 2.001019 9 1 0 1.547921 -0.780675 2.851650 10 1 0 2.481002 1.516067 2.976825 11 1 0 3.613760 0.474959 2.152846 12 1 0 1.614460 2.404567 0.868503 13 6 0 2.347118 2.177513 -1.596203 14 1 0 2.943835 3.082219 -1.440831 15 1 0 2.558533 1.807279 -2.603845 16 1 0 1.290910 2.464287 -1.549394 17 6 0 4.154631 0.712010 -0.748969 18 1 0 4.265809 0.167585 -1.691491 19 1 0 4.783159 1.604680 -0.820689 20 1 0 4.568487 0.092608 0.048517 21 6 0 2.838175 -1.894861 0.811488 22 1 0 2.631491 -2.673331 1.551929 23 1 0 3.113537 -2.386742 -0.124347 24 1 0 3.720281 -1.364034 1.160985 25 6 0 1.651158 -0.801439 -1.839788 26 1 0 1.566586 -0.151855 -2.712710 27 1 0 2.560833 -1.393373 -1.967435 28 6 0 0.394481 -1.755782 -1.903809 29 1 0 -0.489874 -1.115056 -1.918206 30 1 0 0.431735 -2.366692 -2.807319 31 6 0 0.269876 -1.893978 0.590276 32 1 0 0.359573 -2.612858 1.410402 33 6 0 0.473642 -2.551189 -0.682305 34 6 0 0.895115 -3.954844 -0.764919 35 1 0 1.555767 -4.155219 -1.613684 36 1 0 1.299579 -4.348335 0.167599 37 1 0 -0.036445 -4.511418 -0.974128 38 6 0 -1.047998 -1.111767 0.731451 39 1 0 -1.098785 -0.732146 1.753675 40 1 0 -1.067725 -0.238357 0.075881 41 6 0 -2.298525 -1.962480 0.457423 42 1 0 -2.285573 -2.330258 -0.576312 43 1 0 -2.301687 -2.843570 1.110748 44 6 0 -3.540795 -1.129615 0.685848 45 6 0 -4.025037 -0.405670 -0.334403 46 1 0 -3.535856 -0.490956 -1.304111 47 6 0 -4.084757 -1.143862 2.083572 48 1 0 -4.490873 -2.132630 2.321748 49 1 0 -3.294565 -0.944146 2.815882 50 1 0 -4.873125 -0.410836 2.246938 51 6 0 -5.140886 0.574866 -0.294242 52 1 0 -5.823418 0.447746 -1.134671 53 1 0 -5.711382 0.550631 0.631257 54 17 0 -4.483048 2.258414 -0.452451 55 7 0 4.258654 5.104348 -0.486147 56 1 0 5.241720 5.136865 -0.248084 57 1 0 4.156496 5.594389 -1.369485 58 1 0 3.772782 5.659733 0.214186 59 1 0 3.349913 2.633711 0.913657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778392 0.1440707 0.1135648 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.8743347223 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000019 0.000011 -0.000237 Rot= 1.000000 0.000067 -0.000020 -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) = -1298.98474544 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15821606D+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 0.000251451 -0.001478039 0.000557037 2 6 0.000611637 0.000241594 0.000109646 3 6 0.000300969 -0.000004534 0.000498912 4 6 0.000689169 -0.000498584 -0.000298376 5 6 0.000001625 -0.000151330 0.000036511 6 6 0.000264272 0.000497410 -0.000232200 7 1 -0.000429022 0.000180551 -0.000099184 8 1 -0.000749405 0.000522964 -0.000026706 9 1 0.000003847 -0.000354970 0.000403943 10 1 -0.000016271 -0.000113578 -0.000016303 11 1 -0.000079302 0.000033399 0.000024269 12 1 0.000008924 0.000042861 0.000083796 13 6 0.000217986 0.000955720 -0.000273157 14 1 -0.000212221 -0.000226435 -0.000253409 15 1 0.000147510 0.000135936 0.000079459 16 1 -0.000027463 -0.000072412 -0.000028728 17 6 0.000293138 0.000503153 0.000125397 18 1 0.000060894 -0.000003898 0.000163979 19 1 -0.000323800 -0.000474134 0.000006888 20 1 -0.000328458 0.000217864 -0.000398665 21 6 -0.000548862 -0.000111185 -0.000279849 22 1 -0.000142586 -0.000062959 -0.000013143 23 1 0.000029922 0.000105061 0.000086535 24 1 0.000471370 0.000231812 0.000127145 25 6 0.000052432 0.000052315 -0.000325283 26 1 0.000040093 -0.000022359 0.000038016 27 1 0.000041253 0.000030828 0.000017209 28 6 0.000013677 -0.000164299 0.000043493 29 1 -0.000028482 -0.000001908 0.000003251 30 1 0.000014969 0.000166091 0.000209626 31 6 0.000003851 0.000254928 0.000588504 32 1 0.000042379 0.000066307 -0.000024359 33 6 -0.000177988 -0.000693141 -0.000980759 34 6 0.000447799 -0.000112898 -0.000302452 35 1 -0.000459849 0.000279542 0.000535516 36 1 -0.000104902 0.000031881 -0.000248854 37 1 0.000175652 0.000146155 0.000201490 38 6 -0.000091121 0.000308925 -0.000155842 39 1 0.000016784 -0.000053657 -0.000073151 40 1 0.000002475 -0.000132822 0.000112048 41 6 0.000120896 -0.000209817 0.000092397 42 1 0.000080313 0.000055994 0.000097215 43 1 -0.000049817 0.000156792 -0.000135454 44 6 0.000049346 -0.000055408 0.000271841 45 6 -0.000165269 0.000204590 -0.000137169 46 1 -0.000111060 0.000036151 0.000009476 47 6 0.000435038 0.000227142 0.000090684 48 1 -0.000130064 -0.000273357 0.000111933 49 1 -0.000143821 -0.000115626 -0.000153618 50 1 -0.000189161 0.000173966 0.000056275 51 6 -0.000047833 -0.000108193 -0.000144606 52 1 0.000047371 0.000061540 0.000061564 53 1 0.000051744 -0.000032352 -0.000028048 54 17 -0.000511387 -0.000253575 -0.000037562 55 7 -0.002795682 0.001709062 0.000961527 56 1 0.002058866 -0.000043815 0.000197150 57 1 0.000088376 -0.000257489 0.000884037 58 1 0.000939383 -0.001465143 -0.002144756 59 1 -0.000211586 -0.000082617 -0.000075137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795682 RMS 0.000462840 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 = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 62.10275 # 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 2.707159 1.151531 -0.506013 2 6 0 1.652175 -0.008642 -0.542098 3 6 0 1.641283 -0.942379 0.691422 4 6 0 1.520464 -0.119994 1.981528 5 6 0 2.628616 0.937586 2.059267 6 6 0 2.575088 1.865195 0.853342 7 1 0 0.697424 0.533433 -0.507540 8 1 0 0.565220 0.413793 2.001097 9 1 0 1.545132 -0.783175 2.854263 10 1 0 2.481665 1.512912 2.978492 11 1 0 3.614532 0.472972 2.155220 12 1 0 1.618131 2.404670 0.870212 13 6 0 2.352123 2.180202 -1.594991 14 1 0 2.949668 3.082846 -1.439450 15 1 0 2.563118 1.810866 -2.602788 16 1 0 1.296180 2.468652 -1.548415 17 6 0 4.155903 0.710817 -0.749220 18 1 0 4.267087 0.171903 -1.694802 19 1 0 4.782961 1.603125 -0.815292 20 1 0 4.570076 0.087097 0.043400 21 6 0 2.836755 -1.895360 0.811445 22 1 0 2.627776 -2.673500 1.551622 23 1 0 3.110997 -2.387066 -0.124344 24 1 0 3.722254 -1.366126 1.159267 25 6 0 1.653017 -0.800659 -1.839776 26 1 0 1.569025 -0.150405 -2.712249 27 1 0 2.562886 -1.392438 -1.967206 28 6 0 0.395549 -1.754891 -1.904642 29 1 0 -0.488324 -1.113380 -1.919809 30 1 0 0.433629 -2.364265 -2.808480 31 6 0 0.270983 -1.891426 0.590017 32 1 0 0.359735 -2.610408 1.410073 33 6 0 0.471915 -2.551771 -0.684769 34 6 0 0.893624 -3.954439 -0.765396 35 1 0 1.557261 -4.150518 -1.610188 36 1 0 1.292179 -4.349494 0.168126 37 1 0 -0.036579 -4.510633 -0.979869 38 6 0 -1.046963 -1.108590 0.731030 39 1 0 -1.097476 -0.729760 1.753307 40 1 0 -1.066367 -0.235178 0.076159 41 6 0 -2.296928 -1.959579 0.457262 42 1 0 -2.282998 -2.325318 -0.576856 43 1 0 -2.299513 -2.841347 1.108680 44 6 0 -3.541019 -1.128549 0.687007 45 6 0 -4.028010 -0.406029 -0.333671 46 1 0 -3.540687 -0.491480 -1.303953 47 6 0 -4.084374 -1.144031 2.085129 48 1 0 -4.488256 -2.134431 2.323247 49 1 0 -3.294971 -0.945217 2.816086 50 1 0 -4.874447 -0.412978 2.250420 51 6 0 -5.145203 0.572882 -0.294916 52 1 0 -5.826514 0.444951 -1.136082 53 1 0 -5.716380 0.548165 0.630002 54 17 0 -4.488744 2.256482 -0.453077 55 7 0 4.262361 5.104957 -0.486418 56 1 0 5.254110 5.159507 -0.270269 57 1 0 4.139952 5.559099 -1.387687 58 1 0 3.780219 5.673104 0.198453 59 1 0 3.353060 2.632378 0.914074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778966 0.1438887 0.1134797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.5734508919 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000132 0.000090 -0.000274 Rot= 1.000000 0.000074 -0.000029 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) = -1298.98473767 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16509845D+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 -0.000311065 0.001616002 -0.000356242 2 6 -0.000468938 -0.000128162 -0.000103777 3 6 -0.000275545 -0.000083835 -0.000554459 4 6 -0.000478837 0.000685094 0.000278140 5 6 -0.000195187 -0.000025015 0.000133820 6 6 -0.000237328 -0.000378004 0.000262524 7 1 0.000455053 -0.000199710 0.000058908 8 1 0.000743288 -0.000527086 0.000013010 9 1 0.000061221 0.000323878 -0.000373442 10 1 0.000030002 0.000135130 0.000059358 11 1 0.000181586 -0.000154576 -0.000012986 12 1 0.000079641 -0.000092617 -0.000084139 13 6 -0.000355064 -0.000841156 0.000378011 14 1 0.000249168 0.000156267 0.000180961 15 1 0.000139528 0.000012539 -0.000109989 16 1 0.000080333 -0.000144849 0.000018226 17 6 0.000161869 -0.000309669 -0.000200333 18 1 0.000107182 -0.000032347 0.000073394 19 1 0.000272650 0.000264065 -0.000090408 20 1 -0.000090550 -0.000161037 0.000137812 21 6 0.000452482 0.000236428 0.000262516 22 1 0.000134229 -0.000071390 0.000009155 23 1 -0.000044079 -0.000088954 -0.000169116 24 1 -0.000413056 -0.000220514 0.000059258 25 6 -0.000001238 0.000030037 0.000232181 26 1 -0.000027338 -0.000051638 0.000028443 27 1 -0.000042888 -0.000008076 0.000011356 28 6 0.000013479 0.000083104 -0.000255118 29 1 0.000005792 -0.000009252 0.000058821 30 1 -0.000021811 -0.000061784 -0.000147306 31 6 -0.000211366 -0.000359456 -0.000632320 32 1 -0.000050535 -0.000038304 -0.000035816 33 6 0.000232225 0.000859579 0.001251235 34 6 -0.000568614 0.000155441 0.000069302 35 1 0.000350559 -0.000321705 -0.000484698 36 1 0.000209903 -0.000002451 0.000130550 37 1 0.000022561 -0.000035110 -0.000005571 38 6 0.000075034 -0.000100027 0.000122110 39 1 0.000019087 0.000047033 0.000061510 40 1 -0.000035741 0.000062993 -0.000076697 41 6 -0.000274715 0.000296073 -0.000043438 42 1 -0.000090734 -0.000069399 -0.000101490 43 1 0.000009730 -0.000124109 0.000121349 44 6 -0.000069175 0.000169087 -0.000273452 45 6 -0.000007116 -0.000186983 0.000256085 46 1 0.000136242 -0.000029664 -0.000110136 47 6 -0.000317836 -0.000424891 -0.000443999 48 1 -0.000076883 0.000061147 -0.000060549 49 1 0.000604528 0.000220232 0.000542238 50 1 -0.000056859 0.000140506 -0.000071933 51 6 -0.000013156 -0.000199496 0.000050964 52 1 -0.000002953 -0.000001570 0.000041729 53 1 -0.000027609 -0.000017702 0.000062621 54 17 -0.000473800 -0.000053587 -0.000043958 55 7 0.003304765 -0.000563618 -0.003100078 56 1 -0.002047462 -0.000134158 -0.000017211 57 1 -0.000148409 -0.000487159 0.002081233 58 1 -0.000798915 0.001177596 0.000914832 59 1 0.000102668 0.000006830 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304765 RMS 0.000513505 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 = 0.16742 NET REACTION COORDINATE UP TO THIS POINT = 62.27016 # 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 2.708188 1.155010 -0.503926 2 6 0 1.653312 -0.008223 -0.541460 3 6 0 1.641648 -0.942671 0.690832 4 6 0 1.521189 -0.119969 1.981960 5 6 0 2.629167 0.936397 2.062056 6 6 0 2.575882 1.864494 0.857090 7 1 0 0.700187 0.533181 -0.505025 8 1 0 0.566920 0.410839 2.001902 9 1 0 1.546596 -0.783340 2.853328 10 1 0 2.482892 1.511846 2.981585 11 1 0 3.615060 0.470563 2.157790 12 1 0 1.619125 2.403857 0.873087 13 6 0 2.352868 2.180324 -1.591565 14 1 0 2.945810 3.086230 -1.429357 15 1 0 2.574394 1.816090 -2.599364 16 1 0 1.295241 2.462222 -1.550863 17 6 0 4.157620 0.711459 -0.746833 18 1 0 4.268652 0.170296 -1.691040 19 1 0 4.787076 1.603578 -0.814391 20 1 0 4.570497 0.086994 0.047378 21 6 0 2.837105 -1.896229 0.812341 22 1 0 2.628708 -2.673944 1.552942 23 1 0 3.110947 -2.388869 -0.123364 24 1 0 3.720697 -1.367301 1.161379 25 6 0 1.653993 -0.798869 -1.839195 26 1 0 1.570722 -0.148420 -2.711400 27 1 0 2.563572 -1.390955 -1.966354 28 6 0 0.396680 -1.752622 -1.904979 29 1 0 -0.487274 -1.111247 -1.920018 30 1 0 0.435075 -2.362349 -2.808739 31 6 0 0.268941 -1.891672 0.588960 32 1 0 0.357223 -2.611193 1.408624 33 6 0 0.473192 -2.548592 -0.683598 34 6 0 0.893719 -3.952188 -0.767522 35 1 0 1.560923 -4.149077 -1.611436 36 1 0 1.290448 -4.350062 0.166503 37 1 0 -0.036145 -4.507064 -0.987455 38 6 0 -1.048479 -1.108506 0.730090 39 1 0 -1.098853 -0.729085 1.752291 40 1 0 -1.067963 -0.235180 0.074808 41 6 0 -2.298645 -1.959569 0.455658 42 1 0 -2.285074 -2.325077 -0.578806 43 1 0 -2.300737 -2.841662 1.107191 44 6 0 -3.541567 -1.129003 0.685965 45 6 0 -4.029028 -0.406999 -0.334041 46 1 0 -3.541413 -0.491620 -1.304799 47 6 0 -4.084232 -1.145134 2.084499 48 1 0 -4.496252 -2.131367 2.319431 49 1 0 -3.292674 -0.952644 2.816593 50 1 0 -4.867676 -0.408433 2.252298 51 6 0 -5.147369 0.570083 -0.292868 52 1 0 -5.831102 0.440897 -1.132165 53 1 0 -5.716755 0.543368 0.633495 54 17 0 -4.494315 2.255540 -0.452790 55 7 0 4.271164 5.102998 -0.496782 56 1 0 5.260111 5.152027 -0.281291 57 1 0 4.147550 5.553770 -1.395879 58 1 0 3.797691 5.686836 0.186302 59 1 0 3.354452 2.631292 0.918770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780488 0.1437044 0.1133895 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.3798554921 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000272 -0.000027 -0.000016 Rot= 1.000000 0.000023 -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) = -1298.98476626 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16217334D+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 0.000254105 -0.001227490 0.000224154 2 6 0.000485585 -0.000029598 0.000209733 3 6 0.000268753 0.000111525 0.000186603 4 6 0.000234304 -0.000474742 -0.000086226 5 6 0.000153023 -0.000036855 -0.000122688 6 6 0.000122699 0.000285980 -0.000135214 7 1 -0.000513293 0.000306635 -0.000053313 8 1 -0.000469015 0.000358371 0.000044229 9 1 -0.000011937 -0.000138392 0.000098339 10 1 -0.000039918 -0.000037505 -0.000051025 11 1 -0.000075597 0.000036321 -0.000045443 12 1 -0.000019824 0.000070782 0.000099780 13 6 0.000451093 0.000768078 -0.000213002 14 1 -0.000299746 -0.000205987 -0.000096244 15 1 -0.000090639 -0.000075562 0.000155316 16 1 -0.000053190 0.000023442 -0.000048257 17 6 0.000390540 0.000185748 0.000402237 18 1 0.000000224 0.000035275 -0.000026808 19 1 -0.000222505 -0.000421688 0.000019749 20 1 -0.000329914 0.000392426 -0.000326605 21 6 -0.000467182 -0.000162414 -0.000232921 22 1 -0.000093691 -0.000142096 0.000027674 23 1 0.000081979 0.000048168 0.000013009 24 1 0.000364614 0.000234595 0.000117701 25 6 0.000067530 0.000014536 -0.000072042 26 1 0.000018315 0.000071082 -0.000050517 27 1 0.000040144 -0.000041006 -0.000026588 28 6 0.000068006 0.000206793 0.000276203 29 1 -0.000001795 -0.000007877 -0.000029360 30 1 -0.000025057 -0.000042298 0.000023907 31 6 0.000020014 0.000217690 0.000686990 32 1 0.000021239 0.000043371 0.000002752 33 6 -0.000081958 -0.000516063 -0.001077929 34 6 0.000376792 -0.000188213 0.000031348 35 1 -0.000281972 0.000165070 0.000280686 36 1 -0.000101435 0.000092970 -0.000294233 37 1 0.000091512 0.000078694 0.000178883 38 6 0.000030296 0.000147707 -0.000076207 39 1 -0.000020229 -0.000031692 -0.000000538 40 1 -0.000002776 -0.000007090 -0.000007602 41 6 0.000290400 -0.000157778 0.000012009 42 1 0.000008793 -0.000008498 0.000072397 43 1 -0.000012532 0.000006551 -0.000035743 44 6 -0.000118269 -0.000060061 0.000340666 45 6 -0.000089688 0.000180721 -0.000341812 46 1 -0.000100891 0.000023537 0.000155311 47 6 0.000622340 0.000529796 -0.000208543 48 1 -0.000241722 -0.000784110 0.000191598 49 1 0.000101468 -0.000114424 -0.000010115 50 1 -0.000411682 0.000424912 -0.000039211 51 6 -0.000315038 -0.000007896 -0.000044491 52 1 0.000138567 0.000058624 0.000089870 53 1 0.000139244 0.000113317 -0.000110119 54 17 -0.000589817 -0.000333547 0.000017221 55 7 -0.000909611 0.000633918 0.001552774 56 1 0.000905546 -0.000165430 -0.000017437 57 1 0.000058043 0.000477809 -0.000862574 58 1 0.000251655 -0.000963217 -0.000794292 59 1 -0.000065903 0.000037084 0.000025959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552774 RMS 0.000322115 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 = 0.16253 NET REACTION COORDINATE UP TO THIS POINT = 62.43269 # 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 2.708916 1.152737 -0.503317 2 6 0 1.653785 -0.007369 -0.540436 3 6 0 1.641851 -0.942243 0.691905 4 6 0 1.521086 -0.120107 1.982390 5 6 0 2.630318 0.936401 2.061584 6 6 0 2.577511 1.865060 0.856998 7 1 0 0.699616 0.535605 -0.505099 8 1 0 0.566689 0.414267 2.002281 9 1 0 1.545341 -0.783678 2.854177 10 1 0 2.484662 1.511443 2.981384 11 1 0 3.615498 0.470144 2.157111 12 1 0 1.622060 2.407480 0.874786 13 6 0 2.354056 2.181834 -1.591255 14 1 0 2.936277 3.092099 -1.421739 15 1 0 2.585396 1.820711 -2.597408 16 1 0 1.293461 2.453620 -1.558963 17 6 0 4.158265 0.711382 -0.744193 18 1 0 4.270794 0.160695 -1.682541 19 1 0 4.785625 1.602438 -0.821763 20 1 0 4.571050 0.098554 0.056845 21 6 0 2.836513 -1.896527 0.812782 22 1 0 2.628536 -2.673423 1.554627 23 1 0 3.110726 -2.389792 -0.122254 24 1 0 3.721645 -1.366344 1.159749 25 6 0 1.654386 -0.797608 -1.839078 26 1 0 1.571520 -0.145649 -2.710486 27 1 0 2.563869 -1.389921 -1.966990 28 6 0 0.396685 -1.750949 -1.905060 29 1 0 -0.486840 -1.109139 -1.920526 30 1 0 0.434981 -2.360186 -2.809246 31 6 0 0.269705 -1.890488 0.589240 32 1 0 0.357454 -2.610155 1.408672 33 6 0 0.471992 -2.549008 -0.685980 34 6 0 0.894240 -3.951424 -0.768422 35 1 0 1.560330 -4.146387 -1.612099 36 1 0 1.290622 -4.348440 0.164985 37 1 0 -0.035780 -4.506767 -0.987110 38 6 0 -1.048427 -1.107561 0.729077 39 1 0 -1.100013 -0.726705 1.750791 40 1 0 -1.068744 -0.235260 0.072166 41 6 0 -2.298283 -1.959689 0.455686 42 1 0 -2.285958 -2.326139 -0.578416 43 1 0 -2.300766 -2.841211 1.107442 44 6 0 -3.541951 -1.128801 0.686159 45 6 0 -4.031905 -0.407913 -0.334098 46 1 0 -3.546719 -0.493034 -1.305610 47 6 0 -4.083581 -1.143863 2.084877 48 1 0 -4.515345 -2.125305 2.312473 49 1 0 -3.287979 -0.976163 2.816830 50 1 0 -4.852383 -0.392234 2.258792 51 6 0 -5.150649 0.568408 -0.290765 52 1 0 -5.837562 0.437803 -1.127074 53 1 0 -5.715393 0.542892 0.638010 54 17 0 -4.498720 2.253047 -0.453636 55 7 0 4.279301 5.104424 -0.501560 56 1 0 5.270578 5.129207 -0.279697 57 1 0 4.167265 5.588459 -1.384960 58 1 0 3.806143 5.665437 0.195924 59 1 0 3.357855 2.630183 0.919491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2781623 0.1435377 0.1133054 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.1634778366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000210 0.000076 0.000215 Rot= 1.000000 -0.000033 0.000006 0.000029 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) = -1298.98478382 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16156484D+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 -0.000050745 0.001493603 -0.000202623 2 6 -0.000374251 -0.000156793 -0.000042254 3 6 -0.000382438 -0.000172279 -0.000392299 4 6 -0.000261714 0.000612156 0.000201263 5 6 -0.000366727 -0.000142428 0.000285667 6 6 -0.000052381 -0.000057543 0.000139505 7 1 0.000399394 -0.000266353 0.000059593 8 1 0.000459779 -0.000419167 -0.000025083 9 1 0.000024544 0.000135797 -0.000086002 10 1 -0.000039565 -0.000003022 0.000010253 11 1 0.000195053 -0.000103849 -0.000029776 12 1 0.000135853 -0.000207720 -0.000115527 13 6 -0.000155077 -0.000783346 0.000387696 14 1 0.000359299 0.000202042 -0.000099625 15 1 0.000104595 0.000006654 -0.000241687 16 1 -0.000079020 0.000035676 0.000079407 17 6 -0.000154323 -0.000177884 -0.000187007 18 1 -0.000029221 -0.000113877 -0.000038892 19 1 0.000149485 0.000430750 0.000002876 20 1 0.000275478 -0.000435557 0.000295547 21 6 0.000410326 0.000392216 0.000210674 22 1 -0.000003412 -0.000031029 -0.000047723 23 1 -0.000067270 -0.000023947 -0.000149722 24 1 -0.000267726 -0.000242219 0.000003090 25 6 0.000088351 0.000112716 0.000200554 26 1 -0.000048814 -0.000082001 0.000027945 27 1 -0.000038816 0.000010226 0.000025131 28 6 -0.000026605 -0.000013932 -0.000507932 29 1 -0.000055622 0.000002061 0.000061119 30 1 -0.000026227 0.000052201 -0.000060541 31 6 -0.000179071 -0.000176073 -0.000656448 32 1 -0.000020567 -0.000056070 0.000012075 33 6 0.000325045 0.000759200 0.001226120 34 6 -0.000574011 0.000031862 -0.000214435 35 1 0.000171268 -0.000194928 -0.000306150 36 1 0.000190899 -0.000055023 0.000239920 37 1 0.000166196 -0.000010487 0.000068653 38 6 -0.000022355 -0.000025875 -0.000069144 39 1 0.000054968 -0.000021565 -0.000063394 40 1 0.000051269 -0.000086508 0.000107788 41 6 -0.000211347 0.000270505 -0.000113661 42 1 0.000084611 0.000024332 0.000010597 43 1 0.000055002 -0.000130145 0.000140621 44 6 0.000027117 0.000123121 -0.000227865 45 6 0.000159266 -0.000258139 0.000189409 46 1 0.000048047 -0.000014431 -0.000039794 47 6 -0.000466299 -0.000549241 -0.000351676 48 1 0.000000198 0.000216612 -0.000031266 49 1 0.000562336 0.000252738 0.000504948 50 1 -0.000036330 0.000045756 0.000010651 51 6 -0.000160645 -0.000102262 0.000060989 52 1 0.000083253 0.000047304 0.000035981 53 1 -0.000136698 0.000011264 0.000032876 54 17 -0.000486693 0.000020466 -0.000117547 55 7 0.002324878 -0.001074210 -0.000481492 56 1 -0.001804896 0.000165043 -0.000186651 57 1 0.000143291 0.000216324 -0.000740539 58 1 -0.000406163 0.000639532 0.001317590 59 1 -0.000064775 -0.000122257 -0.000121782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324878 RMS 0.000378567 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 = 0.17755 NET REACTION COORDINATE UP TO THIS POINT = 62.61025 # 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 2.710363 1.155912 -0.504367 2 6 0 1.653894 -0.007465 -0.541343 3 6 0 1.641314 -0.941976 0.690846 4 6 0 1.520354 -0.118891 1.981815 5 6 0 2.628228 0.936649 2.062192 6 6 0 2.577330 1.865270 0.856358 7 1 0 0.700913 0.534525 -0.505487 8 1 0 0.566205 0.412018 2.000506 9 1 0 1.544784 -0.781556 2.853845 10 1 0 2.481378 1.512413 2.981259 11 1 0 3.614072 0.469572 2.158478 12 1 0 1.621954 2.405570 0.871394 13 6 0 2.356228 2.180290 -1.593712 14 1 0 2.947770 3.087767 -1.434613 15 1 0 2.580264 1.813874 -2.600336 16 1 0 1.297422 2.460151 -1.556074 17 6 0 4.159551 0.710621 -0.745189 18 1 0 4.269115 0.157675 -1.682853 19 1 0 4.788438 1.601659 -0.823929 20 1 0 4.572645 0.095323 0.055818 21 6 0 2.836846 -1.895074 0.811891 22 1 0 2.628037 -2.672041 1.553061 23 1 0 3.109866 -2.388606 -0.123630 24 1 0 3.721428 -1.366549 1.159277 25 6 0 1.654768 -0.797923 -1.839193 26 1 0 1.572002 -0.147386 -2.711502 27 1 0 2.563965 -1.390774 -1.966196 28 6 0 0.396808 -1.751089 -1.905621 29 1 0 -0.486995 -1.109219 -1.919540 30 1 0 0.434199 -2.360305 -2.809717 31 6 0 0.269192 -1.890102 0.588416 32 1 0 0.357046 -2.609600 1.408330 33 6 0 0.473870 -2.547158 -0.683857 34 6 0 0.893477 -3.951426 -0.766611 35 1 0 1.555291 -4.150543 -1.614293 36 1 0 1.296746 -4.345398 0.166709 37 1 0 -0.036713 -4.508251 -0.977457 38 6 0 -1.048129 -1.107159 0.728760 39 1 0 -1.098273 -0.726548 1.750170 40 1 0 -1.067391 -0.235107 0.072550 41 6 0 -2.297709 -1.959121 0.456036 42 1 0 -2.283411 -2.325679 -0.577924 43 1 0 -2.298653 -2.841093 1.108439 44 6 0 -3.540984 -1.128939 0.686866 45 6 0 -4.031411 -0.408572 -0.333337 46 1 0 -3.546184 -0.493784 -1.304879 47 6 0 -4.082575 -1.144388 2.086039 48 1 0 -4.528572 -2.119061 2.309884 49 1 0 -3.282621 -0.988404 2.819103 50 1 0 -4.840113 -0.382207 2.263820 51 6 0 -5.151619 0.567066 -0.290947 52 1 0 -5.836249 0.435847 -1.128502 53 1 0 -5.719230 0.541747 0.636394 54 17 0 -4.501466 2.253391 -0.453802 55 7 0 4.280306 5.101849 -0.502224 56 1 0 5.264240 5.110795 -0.263842 57 1 0 4.182992 5.634660 -1.363256 58 1 0 3.799066 5.627214 0.222457 59 1 0 3.357450 2.629641 0.918426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782381 0.1434945 0.1132956 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2119.1542418520 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000111 -0.000132 0.000264 Rot= 1.000000 -0.000047 0.000016 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) = -1298.98477986 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15504380D+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 -0.000128653 -0.001449264 0.000116776 2 6 0.000675933 0.000322084 0.000059388 3 6 0.000347802 0.000383445 0.000114467 4 6 0.000127415 -0.000579753 -0.000212949 5 6 0.000684200 0.000160629 -0.000416140 6 6 0.000222691 -0.000397682 0.000083806 7 1 -0.000389301 0.000315177 -0.000055220 8 1 -0.000515618 0.000389674 0.000066044 9 1 -0.000000908 -0.000143891 0.000024356 10 1 0.000026281 0.000019404 0.000031360 11 1 -0.000372341 0.000251750 -0.000003768 12 1 -0.000384348 0.000338528 0.000113695 13 6 0.000169611 0.000557346 -0.000349700 14 1 -0.000219822 -0.000126118 0.000068843 15 1 -0.000153946 -0.000050103 0.000209027 16 1 0.000262087 -0.000004155 -0.000033556 17 6 0.000080738 -0.000166371 0.000354989 18 1 0.000044980 0.000205365 0.000008658 19 1 -0.000055368 -0.000213041 -0.000020555 20 1 -0.000176029 0.000327179 -0.000258654 21 6 -0.000387085 -0.000266406 -0.000191093 22 1 0.000023348 -0.000205918 0.000077601 23 1 0.000035262 0.000048850 0.000024983 24 1 0.000253594 0.000233399 0.000159288 25 6 0.000016572 -0.000037416 -0.000169586 26 1 0.000039345 0.000044664 0.000018100 27 1 -0.000002083 0.000011241 -0.000024471 28 6 0.000032709 0.000134139 0.000652552 29 1 0.000100047 -0.000058271 -0.000057877 30 1 0.000024278 -0.000082944 0.000045668 31 6 0.000172131 0.000091456 0.000842201 32 1 0.000005376 0.000059864 -0.000059288 33 6 -0.000417735 -0.000753154 -0.001504676 34 6 0.000847109 0.000072645 0.000162299 35 1 -0.000275673 0.000138078 0.000377002 36 1 -0.000168858 0.000107421 -0.000503526 37 1 -0.000207871 0.000054868 0.000120649 38 6 0.000074404 -0.000047909 0.000021599 39 1 -0.000051765 0.000073052 0.000217696 40 1 -0.000095725 0.000230264 -0.000180097 41 6 0.000158817 -0.000352376 0.000080219 42 1 -0.000134651 -0.000016787 -0.000016794 43 1 -0.000045031 0.000226704 -0.000154377 44 6 -0.000246736 0.000029238 0.000022759 45 6 -0.000182924 0.000123765 0.000154812 46 1 0.000016794 0.000023239 -0.000005983 47 6 0.000765884 0.000730493 0.000264664 48 1 -0.000039675 -0.000462577 0.000107584 49 1 -0.000498096 -0.000176001 -0.000389231 50 1 -0.000102212 0.000058716 -0.000057038 51 6 0.000180501 -0.000008186 0.000190702 52 1 -0.000094439 0.000005080 -0.000165300 53 1 0.000103015 -0.000065675 -0.000025334 54 17 -0.000551446 -0.000303016 -0.000046815 55 7 -0.002342413 0.001874599 -0.000979040 56 1 0.001556135 0.000128486 0.000163602 57 1 0.000283172 -0.001291380 0.002268976 58 1 0.000751987 -0.000793697 -0.001518376 59 1 0.000158534 0.000281247 0.000175082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342413 RMS 0.000466438 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 = 0.17374 NET REACTION COORDINATE UP TO THIS POINT = 62.78399 # 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 2.712107 1.153605 -0.504379 2 6 0 1.656055 -0.006727 -0.541458 3 6 0 1.642685 -0.941180 0.691360 4 6 0 1.521396 -0.117825 1.981477 5 6 0 2.630910 0.937499 2.061185 6 6 0 2.579836 1.865435 0.855821 7 1 0 0.702434 0.536540 -0.506710 8 1 0 0.567329 0.415789 2.000004 9 1 0 1.544799 -0.780797 2.853627 10 1 0 2.484851 1.513786 2.980307 11 1 0 3.615939 0.470793 2.157209 12 1 0 1.624530 2.407870 0.871760 13 6 0 2.358456 2.179823 -1.593619 14 1 0 2.951220 3.085945 -1.434982 15 1 0 2.578256 1.811931 -2.600234 16 1 0 1.300623 2.461894 -1.553546 17 6 0 4.160954 0.709769 -0.745203 18 1 0 4.271046 0.162588 -1.686105 19 1 0 4.789675 1.600912 -0.819510 20 1 0 4.574215 0.092146 0.053015 21 6 0 2.836906 -1.896200 0.813573 22 1 0 2.627669 -2.673296 1.554860 23 1 0 3.110938 -2.389409 -0.121653 24 1 0 3.721346 -1.367023 1.161916 25 6 0 1.656493 -0.797674 -1.839380 26 1 0 1.574494 -0.146985 -2.711693 27 1 0 2.565174 -1.391262 -1.966435 28 6 0 0.397777 -1.749496 -1.905784 29 1 0 -0.485260 -1.106948 -1.921070 30 1 0 0.435497 -2.359082 -2.809787 31 6 0 0.269974 -1.888392 0.588520 32 1 0 0.357566 -2.608175 1.408029 33 6 0 0.472574 -2.546618 -0.685840 34 6 0 0.892335 -3.950159 -0.768751 35 1 0 1.555707 -4.148933 -1.614297 36 1 0 1.292272 -4.346155 0.164174 37 1 0 -0.039116 -4.504874 -0.982820 38 6 0 -1.047605 -1.105222 0.729142 39 1 0 -1.098024 -0.724005 1.750609 40 1 0 -1.067881 -0.233122 0.072042 41 6 0 -2.297358 -1.957867 0.457658 42 1 0 -2.285075 -2.325790 -0.576014 43 1 0 -2.298422 -2.838390 1.110858 44 6 0 -3.541173 -1.127975 0.688016 45 6 0 -4.033501 -0.409927 -0.332953 46 1 0 -3.548406 -0.495839 -1.304536 47 6 0 -4.079884 -1.140549 2.087817 48 1 0 -4.508742 -2.122611 2.319479 49 1 0 -3.282680 -0.967604 2.818685 50 1 0 -4.850476 -0.389862 2.260249 51 6 0 -5.155861 0.563559 -0.291546 52 1 0 -5.840047 0.429704 -1.129401 53 1 0 -5.723697 0.537544 0.635521 54 17 0 -4.510271 2.251403 -0.454960 55 7 0 4.287198 5.099739 -0.499414 56 1 0 5.274990 5.106959 -0.269234 57 1 0 4.187662 5.620948 -1.363070 58 1 0 3.813758 5.633992 0.220109 59 1 0 3.360379 2.629865 0.918356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2784024 0.1432675 0.1131965 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.8715415267 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000313 0.000071 -0.000023 Rot= 1.000000 0.000064 -0.000019 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) = -1298.98482413 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15687497D+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 -0.000020863 0.000364633 0.000098146 2 6 -0.000189800 -0.000115824 0.000076503 3 6 -0.000215987 0.000013763 -0.000219962 4 6 -0.000031390 0.000092243 0.000074217 5 6 -0.000164774 0.000102259 0.000118736 6 6 -0.000107750 -0.000008726 -0.000032491 7 1 0.000189777 -0.000124554 0.000049031 8 1 0.000146351 -0.000114603 0.000009577 9 1 0.000005036 0.000061469 -0.000045083 10 1 -0.000000094 -0.000090044 -0.000045505 11 1 0.000120397 -0.000088909 0.000029296 12 1 0.000090043 -0.000107629 -0.000022811 13 6 0.000010036 -0.000019364 0.000012309 14 1 0.000041820 0.000027573 0.000024651 15 1 0.000035022 0.000030911 -0.000031655 16 1 0.000050536 0.000003445 -0.000005998 17 6 0.000149826 -0.000065173 -0.000062799 18 1 0.000118595 -0.000007183 0.000067185 19 1 0.000010407 0.000020091 -0.000042388 20 1 -0.000090489 -0.000081460 -0.000010836 21 6 -0.000082952 0.000203160 0.000025252 22 1 -0.000038396 -0.000030689 -0.000047933 23 1 0.000020803 0.000006864 -0.000063063 24 1 0.000079114 -0.000034317 0.000058195 25 6 0.000063212 0.000027846 0.000025847 26 1 -0.000004565 -0.000008166 0.000030102 27 1 0.000018738 -0.000008165 0.000018908 28 6 -0.000092125 0.000013307 -0.000197329 29 1 -0.000019383 0.000030557 0.000006723 30 1 -0.000017071 0.000048295 0.000003474 31 6 0.000026654 -0.000180110 -0.000126311 32 1 -0.000027329 -0.000018288 -0.000031333 33 6 0.000139221 0.000160279 0.000305228 34 6 -0.000081044 -0.000096941 0.000039258 35 1 -0.000053263 0.000056112 -0.000095493 36 1 -0.000009920 -0.000005566 0.000001497 37 1 0.000138741 0.000057082 0.000132041 38 6 0.000008501 0.000048880 -0.000146235 39 1 0.000034334 0.000006340 0.000028629 40 1 -0.000018861 -0.000072803 0.000047416 41 6 0.000025037 0.000141146 -0.000233744 42 1 0.000045190 0.000031960 0.000064574 43 1 0.000018429 -0.000132025 0.000089685 44 6 -0.000000749 0.000157570 -0.000044864 45 6 -0.000192531 0.000131396 0.000154849 46 1 -0.000051098 0.000002982 -0.000013946 47 6 -0.000317806 -0.000298793 0.000164839 48 1 0.000085965 0.000389860 -0.000044800 49 1 -0.000016049 0.000093905 -0.000057155 50 1 0.000118944 -0.000149950 0.000033857 51 6 0.000166131 -0.000111746 0.000023427 52 1 0.000019718 0.000057372 -0.000031940 53 1 0.000063837 -0.000086116 0.000021780 54 17 -0.000515487 -0.000295272 -0.000073860 55 7 0.000789485 -0.000724562 -0.000011788 56 1 -0.000148898 0.000063831 0.000118829 57 1 -0.000202942 0.000269507 -0.000455657 58 1 -0.000178154 0.000311809 0.000274019 59 1 0.000059867 0.000050530 -0.000033100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789485 RMS 0.000146579 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 = 0.16526 NET REACTION COORDINATE UP TO THIS POINT = 62.94925 # 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 2.713530 1.155244 -0.503536 2 6 0 1.654985 -0.006278 -0.541334 3 6 0 1.641262 -0.940308 0.690654 4 6 0 1.521041 -0.117623 1.981610 5 6 0 2.630389 0.936825 2.062504 6 6 0 2.581104 1.865772 0.856778 7 1 0 0.702793 0.536511 -0.505651 8 1 0 0.567840 0.415236 2.000529 9 1 0 1.544408 -0.780405 2.853169 10 1 0 2.484647 1.512382 2.981656 11 1 0 3.615700 0.467421 2.159406 12 1 0 1.626273 2.406481 0.871684 13 6 0 2.361338 2.182362 -1.592479 14 1 0 2.954526 3.087957 -1.430398 15 1 0 2.583512 1.816925 -2.599545 16 1 0 1.303752 2.464695 -1.553718 17 6 0 4.162902 0.708798 -0.743642 18 1 0 4.275588 0.162719 -1.684658 19 1 0 4.792963 1.599442 -0.815490 20 1 0 4.573310 0.088533 0.054756 21 6 0 2.835429 -1.894360 0.812521 22 1 0 2.624931 -2.671625 1.552587 23 1 0 3.109542 -2.387484 -0.122740 24 1 0 3.720675 -1.367023 1.161335 25 6 0 1.656080 -0.796572 -1.839481 26 1 0 1.574494 -0.145414 -2.711276 27 1 0 2.565060 -1.389892 -1.966064 28 6 0 0.397376 -1.748344 -1.906543 29 1 0 -0.485682 -1.105534 -1.920167 30 1 0 0.434346 -2.356787 -2.810928 31 6 0 0.269351 -1.888477 0.587617 32 1 0 0.356570 -2.607934 1.407401 33 6 0 0.473421 -2.545393 -0.685205 34 6 0 0.892005 -3.949370 -0.768020 35 1 0 1.558765 -4.145611 -1.612180 36 1 0 1.287574 -4.346568 0.166770 37 1 0 -0.037630 -4.503765 -0.987763 38 6 0 -1.047284 -1.104204 0.727790 39 1 0 -1.096377 -0.722648 1.749130 40 1 0 -1.066807 -0.232750 0.070743 41 6 0 -2.296726 -1.956125 0.456333 42 1 0 -2.283382 -2.322616 -0.577553 43 1 0 -2.295700 -2.838312 1.108814 44 6 0 -3.541701 -1.127844 0.688087 45 6 0 -4.035755 -0.410604 -0.332671 46 1 0 -3.551985 -0.496840 -1.304878 47 6 0 -4.080235 -1.141813 2.088337 48 1 0 -4.483094 -2.131153 2.330258 49 1 0 -3.285865 -0.937483 2.816596 50 1 0 -4.870423 -0.410284 2.254315 51 6 0 -5.157356 0.561683 -0.290420 52 1 0 -5.842252 0.427849 -1.127207 53 1 0 -5.723471 0.534221 0.637779 54 17 0 -4.513916 2.249058 -0.454816 55 7 0 4.295395 5.096306 -0.499817 56 1 0 5.286664 5.117841 -0.289440 57 1 0 4.172496 5.586140 -1.382709 58 1 0 3.834372 5.660843 0.207814 59 1 0 3.361811 2.630089 0.919292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786225 0.1431319 0.1131466 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.8422273116 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000201 0.000094 -0.000194 Rot= 1.000000 0.000075 -0.000024 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) = -1298.98480893 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15935670D+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 -0.000078135 -0.000868836 -0.000212237 2 6 0.001065282 0.000367583 -0.000087714 3 6 0.000344003 0.000151187 0.000151056 4 6 0.000040806 -0.000137884 -0.000264114 5 6 0.001011857 -0.000194509 -0.000427974 6 6 0.000512038 -0.000599255 0.000252418 7 1 -0.000512195 0.000451685 -0.000096165 8 1 -0.000493160 0.000297135 0.000043416 9 1 0.000005886 -0.000252919 0.000197831 10 1 -0.000049705 0.000073282 0.000120831 11 1 -0.000646592 0.000484078 -0.000094359 12 1 -0.000531613 0.000432892 0.000096735 13 6 0.000352967 0.000049574 0.000129388 14 1 -0.000141830 -0.000148823 -0.000014709 15 1 -0.000021024 -0.000067896 0.000049479 16 1 -0.000059762 0.000037007 -0.000007753 17 6 -0.000086994 0.000061487 0.000392282 18 1 -0.000126990 -0.000041358 -0.000095720 19 1 -0.000032729 -0.000090461 0.000073344 20 1 -0.000162007 0.000289724 -0.000261865 21 6 0.000117086 -0.000164564 -0.000154515 22 1 0.000021359 -0.000284470 0.000183683 23 1 0.000014912 -0.000002673 -0.000084375 24 1 0.000001491 0.000088904 0.000115921 25 6 0.000037252 0.000042391 0.000039961 26 1 0.000016941 0.000069099 -0.000079169 27 1 -0.000019386 0.000014969 -0.000015542 28 6 0.000087849 0.000104741 0.000738698 29 1 0.000057357 -0.000071361 -0.000058559 30 1 0.000008580 -0.000189538 -0.000069948 31 6 0.000019550 0.000419719 0.000535763 32 1 -0.000010633 -0.000003284 -0.000007205 33 6 -0.000450898 -0.000292209 -0.001093657 34 6 0.000531131 0.000063354 -0.000055809 35 1 -0.000126298 -0.000072520 0.000278960 36 1 0.000024128 0.000048943 -0.000379007 37 1 -0.000163194 -0.000015402 0.000088417 38 6 0.000073133 0.000030290 0.000173268 39 1 -0.000063970 0.000003202 0.000056914 40 1 -0.000017928 0.000230015 -0.000158893 41 6 -0.000101422 -0.000368802 0.000338075 42 1 -0.000119379 -0.000041643 -0.000084717 43 1 -0.000119624 0.000323951 -0.000245570 44 6 -0.000183614 -0.000171063 -0.000046748 45 6 0.000420451 -0.000337309 0.000060890 46 1 0.000060039 0.000016796 0.000007434 47 6 0.000821864 0.000781002 0.000456278 48 1 0.000041261 -0.000215692 0.000078211 49 1 -0.000804759 -0.000338282 -0.000518856 50 1 0.000190562 -0.000092398 -0.000039991 51 6 -0.000465955 -0.000001005 0.000334518 52 1 -0.000195705 -0.000042765 -0.000183437 53 1 -0.000010021 0.000055631 -0.000101248 54 17 -0.000341352 0.000079019 -0.000048394 55 7 -0.001594590 0.001988174 -0.001168862 56 1 0.000585319 0.000152843 -0.000101469 57 1 0.000693813 -0.001209874 0.001969745 58 1 0.000597759 -0.000980426 -0.000799137 59 1 -0.000023210 0.000088546 0.000094203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988174 RMS 0.000414712 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 = 0.18473 NET REACTION COORDINATE UP TO THIS POINT = 63.13398 # 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 2.716074 1.153286 -0.502172 2 6 0 1.659165 -0.006022 -0.541142 3 6 0 1.644084 -0.941263 0.691497 4 6 0 1.522447 -0.118347 1.981790 5 6 0 2.633445 0.935587 2.063122 6 6 0 2.583858 1.864004 0.858437 7 1 0 0.706046 0.538752 -0.506719 8 1 0 0.568875 0.416348 1.999463 9 1 0 1.543912 -0.782195 2.853857 10 1 0 2.487165 1.511356 2.982403 11 1 0 3.617532 0.468349 2.159878 12 1 0 1.628646 2.407457 0.873930 13 6 0 2.364660 2.180543 -1.590576 14 1 0 2.959278 3.084943 -1.430488 15 1 0 2.583874 1.813704 -2.597817 16 1 0 1.307243 2.465838 -1.550450 17 6 0 4.164454 0.707569 -0.742430 18 1 0 4.276223 0.162945 -1.684598 19 1 0 4.794891 1.597920 -0.812636 20 1 0 4.574839 0.086338 0.054110 21 6 0 2.836162 -1.898788 0.814448 22 1 0 2.623828 -2.675638 1.555391 23 1 0 3.110137 -2.392605 -0.120669 24 1 0 3.721313 -1.371787 1.164372 25 6 0 1.659063 -0.795899 -1.839587 26 1 0 1.577987 -0.144367 -2.711491 27 1 0 2.567242 -1.390294 -1.966783 28 6 0 0.399285 -1.746056 -1.906704 29 1 0 -0.483053 -1.102498 -1.922967 30 1 0 0.436616 -2.356038 -2.810730 31 6 0 0.269298 -1.885553 0.587178 32 1 0 0.355529 -2.605501 1.406706 33 6 0 0.472165 -2.543496 -0.687080 34 6 0 0.890343 -3.947762 -0.770494 35 1 0 1.557817 -4.145082 -1.613364 36 1 0 1.284396 -4.346784 0.163564 37 1 0 -0.040660 -4.500552 -0.991597 38 6 0 -1.047301 -1.101042 0.727420 39 1 0 -1.096744 -0.718610 1.748573 40 1 0 -1.067818 -0.229620 0.069258 41 6 0 -2.296908 -1.954783 0.457105 42 1 0 -2.284780 -2.321796 -0.576795 43 1 0 -2.296231 -2.835928 1.109394 44 6 0 -3.541988 -1.127377 0.689048 45 6 0 -4.036872 -0.411341 -0.331891 46 1 0 -3.552314 -0.497155 -1.303890 47 6 0 -4.078415 -1.139620 2.089869 48 1 0 -4.465943 -2.134911 2.338729 49 1 0 -3.287648 -0.921415 2.815883 50 1 0 -4.879210 -0.418758 2.252305 51 6 0 -5.162425 0.558450 -0.290822 52 1 0 -5.846433 0.421568 -1.128607 53 1 0 -5.729483 0.530631 0.636532 54 17 0 -4.522950 2.248657 -0.455860 55 7 0 4.298774 5.099013 -0.504331 56 1 0 5.290677 5.118902 -0.295888 57 1 0 4.178697 5.589488 -1.382661 58 1 0 3.837873 5.655334 0.206071 59 1 0 3.364747 2.628296 0.921700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786172 0.1429060 0.1130203 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.4070386695 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000228 -0.000038 0.000018 Rot= 1.000000 0.000043 -0.000008 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) = -1298.98483802 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16061441D+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 0.000099770 0.000056501 -0.000009151 2 6 -0.000355886 0.000027117 0.000261035 3 6 -0.000421766 0.000192277 -0.000437289 4 6 0.000073239 -0.000057820 0.000310951 5 6 -0.000584974 0.000110874 0.000128710 6 6 -0.000233364 0.000404463 -0.000111607 7 1 0.000303488 -0.000276761 0.000102533 8 1 0.000243725 -0.000111117 0.000016885 9 1 0.000012791 0.000236531 -0.000242805 10 1 -0.000025304 -0.000029204 0.000001696 11 1 0.000421992 -0.000299295 0.000018341 12 1 0.000296575 -0.000244035 0.000007865 13 6 -0.000299322 0.000191401 -0.000136624 14 1 0.000093657 0.000100128 0.000026155 15 1 0.000017228 0.000005407 0.000057701 16 1 0.000297356 -0.000132686 -0.000006335 17 6 0.000221607 0.000051746 -0.000109137 18 1 -0.000023008 0.000022806 0.000003095 19 1 0.000013337 -0.000032095 -0.000002492 20 1 0.000004284 -0.000106809 0.000161536 21 6 -0.000112168 0.000109855 0.000052903 22 1 0.000024946 0.000038074 -0.000137635 23 1 0.000004941 0.000086176 0.000028156 24 1 0.000077783 -0.000033585 0.000038610 25 6 0.000127979 0.000050258 -0.000020059 26 1 0.000009918 -0.000051569 0.000087573 27 1 -0.000006701 -0.000022044 0.000014192 28 6 -0.000109600 -0.000057872 -0.000498999 29 1 0.000002729 0.000016184 0.000047474 30 1 0.000005320 0.000155167 0.000093087 31 6 0.000114707 -0.000260327 -0.000049699 32 1 -0.000071737 -0.000040288 -0.000059327 33 6 0.000138111 -0.000082418 0.000444733 34 6 -0.000185459 0.000029101 -0.000087919 35 1 -0.000070133 0.000025295 -0.000002350 36 1 0.000057275 0.000023731 -0.000005426 37 1 0.000164889 0.000081658 0.000137101 38 6 -0.000060921 0.000024036 -0.000084283 39 1 -0.000027160 -0.000054929 -0.000045993 40 1 -0.000006545 -0.000133302 0.000072038 41 6 0.000203013 0.000332232 -0.000059787 42 1 0.000001917 0.000013955 0.000008548 43 1 0.000066751 -0.000125777 0.000127152 44 6 -0.000163686 0.000015020 0.000095357 45 6 -0.000331447 0.000188569 -0.000089511 46 1 -0.000090246 0.000036477 0.000054705 47 6 -0.000265079 -0.000456549 0.000199356 48 1 0.000122729 0.000646600 -0.000169687 49 1 -0.000059344 0.000015796 -0.000007945 50 1 0.000277482 -0.000187596 -0.000021079 51 6 0.000173566 -0.000095660 -0.000185686 52 1 0.000100003 0.000083391 0.000087345 53 1 0.000004631 0.000007158 0.000051055 54 17 -0.000542968 -0.000399363 -0.000026634 55 7 0.000610425 -0.001030291 -0.000075824 56 1 0.000285355 -0.000001601 0.000304446 57 1 -0.000297311 0.000557378 -0.000821740 58 1 -0.000325079 0.000414949 0.000497678 59 1 -0.000004312 -0.000027318 -0.000032986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030291 RMS 0.000217892 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 = 0.16477 NET REACTION COORDINATE UP TO THIS POINT = 63.29875 # 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 2.718247 1.153613 -0.501519 2 6 0 1.658326 -0.004844 -0.540741 3 6 0 1.642718 -0.939536 0.691027 4 6 0 1.522909 -0.117695 1.982079 5 6 0 2.633897 0.935381 2.064030 6 6 0 2.586288 1.864883 0.858996 7 1 0 0.706498 0.538552 -0.505627 8 1 0 0.570375 0.417417 2.000806 9 1 0 1.545113 -0.781053 2.852746 10 1 0 2.489157 1.510914 2.983584 11 1 0 3.618534 0.464148 2.160634 12 1 0 1.632321 2.407378 0.874406 13 6 0 2.368575 2.182900 -1.590542 14 1 0 2.968977 3.085037 -1.433728 15 1 0 2.583154 1.812453 -2.597273 16 1 0 1.313789 2.471047 -1.546991 17 6 0 4.166933 0.705638 -0.740854 18 1 0 4.277779 0.165342 -1.685651 19 1 0 4.798772 1.595655 -0.807055 20 1 0 4.575937 0.079994 0.054438 21 6 0 2.833920 -1.897750 0.814499 22 1 0 2.620582 -2.674928 1.553741 23 1 0 3.108645 -2.390821 -0.120277 24 1 0 3.719857 -1.372787 1.165424 25 6 0 1.659474 -0.794932 -1.839341 26 1 0 1.580092 -0.143249 -2.710808 27 1 0 2.567478 -1.389863 -1.965556 28 6 0 0.399071 -1.744352 -1.908058 29 1 0 -0.482388 -1.099710 -1.923508 30 1 0 0.436990 -2.352593 -2.812274 31 6 0 0.268971 -1.885236 0.586626 32 1 0 0.354609 -2.605072 1.406060 33 6 0 0.472006 -2.542340 -0.687634 34 6 0 0.889265 -3.945927 -0.771720 35 1 0 1.555251 -4.142948 -1.615611 36 1 0 1.284769 -4.344971 0.161828 37 1 0 -0.042565 -4.497610 -0.991434 38 6 0 -1.046974 -1.099386 0.726611 39 1 0 -1.096297 -0.716142 1.747438 40 1 0 -1.066997 -0.228519 0.068265 41 6 0 -2.296065 -1.952220 0.457647 42 1 0 -2.284823 -2.320533 -0.575764 43 1 0 -2.293202 -2.832912 1.111692 44 6 0 -3.543155 -1.126674 0.689776 45 6 0 -4.041222 -0.413101 -0.331816 46 1 0 -3.557482 -0.500002 -1.303970 47 6 0 -4.076395 -1.137470 2.091637 48 1 0 -4.450656 -2.134736 2.348165 49 1 0 -3.286525 -0.901786 2.815264 50 1 0 -4.885915 -0.425662 2.249643 51 6 0 -5.165938 0.555474 -0.292184 52 1 0 -5.847400 0.417457 -1.131074 53 1 0 -5.735712 0.527079 0.633809 54 17 0 -4.528420 2.244034 -0.455749 55 7 0 4.307543 5.097156 -0.508225 56 1 0 5.300331 5.098971 -0.297449 57 1 0 4.191376 5.621783 -1.371550 58 1 0 3.851182 5.636992 0.220979 59 1 0 3.368334 2.627875 0.923014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2788948 0.1426992 0.1129503 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.3018526024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000366 0.000117 0.000166 Rot= 1.000000 -0.000021 0.000007 0.000036 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98483301 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15804186D+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 -0.000006248 0.000326895 -0.000120295 2 6 0.001113260 -0.000162499 -0.000071024 3 6 0.000028730 -0.000316535 0.000050907 4 6 -0.000090238 0.000415872 -0.000341049 5 6 0.001047132 -0.000344513 -0.000172526 6 6 0.000469637 -0.000677445 0.000178449 7 1 -0.000507856 0.000493634 -0.000067265 8 1 -0.000234840 0.000068497 0.000056406 9 1 -0.000031622 -0.000336636 0.000422353 10 1 -0.000062871 -0.000049467 0.000050646 11 1 -0.000715259 0.000538035 -0.000097171 12 1 -0.000464958 0.000356729 0.000012958 13 6 0.001084116 -0.000521258 0.000404629 14 1 -0.000278707 -0.000258199 0.000011619 15 1 0.000035536 0.000088748 -0.000097319 16 1 -0.000651408 0.000273696 -0.000025806 17 6 -0.000001822 -0.000016487 0.000213693 18 1 0.000103488 -0.000049127 0.000089385 19 1 -0.000087456 -0.000202790 -0.000003990 20 1 -0.000315090 0.000314535 -0.000423284 21 6 0.000228212 0.000309080 -0.000131985 22 1 -0.000089682 -0.000262732 0.000206123 23 1 0.000041229 -0.000061061 -0.000265723 24 1 0.000018738 0.000051002 0.000088155 25 6 0.000061859 0.000016180 0.000233801 26 1 -0.000042510 0.000068889 -0.000136444 27 1 -0.000018600 0.000022719 0.000051588 28 6 0.000095678 0.000208657 0.000545859 29 1 -0.000073179 -0.000035100 -0.000007098 30 1 -0.000056044 -0.000236078 -0.000235302 31 6 -0.000060025 0.000420940 -0.000037808 32 1 -0.000025513 -0.000098592 0.000006826 33 6 -0.000178081 0.000434230 -0.000279867 34 6 0.000049164 -0.000254659 0.000011221 35 1 -0.000014178 -0.000082920 -0.000071008 36 1 0.000002874 -0.000028143 -0.000076029 37 1 0.000119727 -0.000034953 0.000130648 38 6 0.000059190 0.000165761 0.000073845 39 1 0.000061136 -0.000062878 -0.000014699 40 1 0.000030149 0.000046607 -0.000086231 41 6 -0.000419508 -0.000251098 0.000147839 42 1 0.000030413 -0.000019603 -0.000019838 43 1 -0.000099050 0.000131113 -0.000203337 44 6 0.000152742 -0.000041059 -0.000140261 45 6 0.000674965 -0.000625642 0.000261330 46 1 0.000003760 -0.000006410 -0.000039594 47 6 0.000407711 0.000566636 0.000522983 48 1 -0.000002381 0.000071319 -0.000023496 49 1 -0.000678281 -0.000302409 -0.000547407 50 1 0.000162826 -0.000119585 0.000090362 51 6 -0.000692375 -0.000225892 0.000317961 52 1 -0.000261825 0.000058285 -0.000196617 53 1 0.000101335 -0.000052663 -0.000047189 54 17 -0.000234699 0.000396595 -0.000100865 55 7 -0.000217259 0.001597156 -0.000941779 56 1 -0.000642363 0.000247355 -0.000171853 57 1 0.000467367 -0.001227004 0.001805285 58 1 0.000660079 -0.000703968 -0.000770512 59 1 -0.000057123 -0.000021758 -0.000020201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805285 RMS 0.000372623 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 = 0.17798 NET REACTION COORDINATE UP TO THIS POINT = 63.47673 # 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 2.720149 1.154573 -0.501978 2 6 0 1.660425 -0.003445 -0.541411 3 6 0 1.642706 -0.938946 0.690207 4 6 0 1.522249 -0.116651 1.981161 5 6 0 2.635167 0.934834 2.063616 6 6 0 2.588114 1.864099 0.859185 7 1 0 0.708301 0.543836 -0.507635 8 1 0 0.569836 0.419783 1.998856 9 1 0 1.541769 -0.780970 2.853216 10 1 0 2.489465 1.510006 2.983220 11 1 0 3.618310 0.465904 2.160530 12 1 0 1.634233 2.409699 0.874070 13 6 0 2.371531 2.182122 -1.590557 14 1 0 2.969382 3.085080 -1.433549 15 1 0 2.587446 1.813298 -2.597745 16 1 0 1.314510 2.472336 -1.549473 17 6 0 4.167731 0.705885 -0.741580 18 1 0 4.278691 0.160954 -1.683479 19 1 0 4.799657 1.594942 -0.812466 20 1 0 4.577144 0.084408 0.055217 21 6 0 2.834744 -1.895532 0.812336 22 1 0 2.621638 -2.673328 1.552077 23 1 0 3.108304 -2.388470 -0.123177 24 1 0 3.720387 -1.369995 1.163283 25 6 0 1.660104 -0.793914 -1.839286 26 1 0 1.580632 -0.142995 -2.711635 27 1 0 2.567613 -1.389508 -1.965015 28 6 0 0.398989 -1.742729 -1.907147 29 1 0 -0.482400 -1.097841 -1.922033 30 1 0 0.435273 -2.351636 -2.811880 31 6 0 0.269183 -1.882792 0.586551 32 1 0 0.353997 -2.603663 1.405485 33 6 0 0.471614 -2.540684 -0.687473 34 6 0 0.887644 -3.945801 -0.769969 35 1 0 1.551776 -4.145066 -1.615195 36 1 0 1.284698 -4.342887 0.163840 37 1 0 -0.043919 -4.498546 -0.985868 38 6 0 -1.047044 -1.097880 0.726600 39 1 0 -1.095007 -0.713914 1.746998 40 1 0 -1.067848 -0.228036 0.066634 41 6 0 -2.296103 -1.952983 0.459016 42 1 0 -2.283863 -2.321464 -0.574369 43 1 0 -2.292828 -2.833428 1.112562 44 6 0 -3.542167 -1.127493 0.690868 45 6 0 -4.040454 -0.415919 -0.331398 46 1 0 -3.558441 -0.503725 -1.304137 47 6 0 -4.075670 -1.136143 2.092735 48 1 0 -4.464971 -2.129020 2.344118 49 1 0 -3.283188 -0.918810 2.816223 50 1 0 -4.873869 -0.413218 2.255919 51 6 0 -5.169207 0.550249 -0.291580 52 1 0 -5.851821 0.410257 -1.129648 53 1 0 -5.736904 0.520921 0.635462 54 17 0 -4.536062 2.243841 -0.457160 55 7 0 4.316282 5.094725 -0.508177 56 1 0 5.306195 5.082515 -0.289841 57 1 0 4.213553 5.639605 -1.357243 58 1 0 3.859485 5.616797 0.230931 59 1 0 3.370982 2.626172 0.923999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2791079 0.1425057 0.1128591 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2118.1482972077 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000238 -0.000052 0.000173 Rot= 1.000000 -0.000004 0.000000 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98485918 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15607990D+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 -0.000078505 -0.000382071 0.000102586 2 6 -0.000634554 0.000432834 0.000087041 3 6 -0.000094454 0.000423008 0.000085830 4 6 0.000076695 -0.000174855 0.000392398 5 6 -0.000631847 0.000189271 0.000015118 6 6 -0.000151353 0.000426700 -0.000067649 7 1 0.000459317 -0.000403592 0.000037566 8 1 0.000150638 -0.000040930 0.000004554 9 1 0.000044332 0.000291502 -0.000389186 10 1 -0.000023278 0.000067512 0.000038861 11 1 0.000466822 -0.000338536 0.000029398 12 1 0.000265656 -0.000216473 0.000041666 13 6 -0.000952886 0.000537127 -0.000179579 14 1 0.000169368 0.000107912 0.000072220 15 1 0.000036071 -0.000014617 0.000048209 16 1 0.000830361 -0.000370754 -0.000007745 17 6 0.000189957 0.000073464 -0.000062357 18 1 -0.000019612 -0.000044214 -0.000070544 19 1 0.000066675 0.000059728 -0.000014328 20 1 -0.000004576 -0.000116386 0.000166609 21 6 0.000037148 -0.000347789 0.000273347 22 1 0.000104376 -0.000001575 -0.000116650 23 1 0.000089822 0.000015473 -0.000038656 24 1 -0.000016461 -0.000009968 0.000001207 25 6 0.000057016 0.000067627 -0.000133960 26 1 0.000007742 -0.000006306 0.000013389 27 1 0.000011659 -0.000037826 -0.000050972 28 6 0.000027303 -0.000075959 -0.000183659 29 1 0.000002971 -0.000002095 -0.000003076 30 1 0.000019304 0.000091617 0.000125099 31 6 0.000025845 -0.000138352 -0.000050362 32 1 0.000039935 0.000079140 0.000002507 33 6 -0.000095587 -0.000254530 -0.000039640 34 6 0.000232465 0.000283042 -0.000140548 35 1 -0.000088227 -0.000008338 0.000134669 36 1 0.000070514 0.000023127 -0.000121643 37 1 -0.000159385 -0.000015539 0.000062572 38 6 -0.000059582 -0.000092883 -0.000113996 39 1 -0.000096920 0.000031918 0.000068804 40 1 -0.000046274 -0.000024542 0.000050322 41 6 0.000321693 0.000135777 -0.000036861 42 1 -0.000065441 0.000004577 0.000003143 43 1 -0.000006086 -0.000046320 0.000073818 44 6 -0.000099588 0.000028153 0.000085099 45 6 -0.000591114 0.000358323 -0.000070717 46 1 0.000079776 -0.000001476 -0.000082227 47 6 -0.000154031 -0.000153365 -0.000102884 48 1 -0.000075977 0.000041519 -0.000052936 49 1 0.000224657 0.000099170 0.000238884 50 1 0.000060727 0.000032851 -0.000027030 51 6 0.000322094 0.000124852 0.000040302 52 1 -0.000006268 0.000112092 -0.000032739 53 1 0.000046340 0.000039086 -0.000005689 54 17 -0.000630187 -0.000753251 -0.000007243 55 7 0.000313244 -0.000492775 -0.000213526 56 1 0.000328165 0.000059022 0.000114974 57 1 -0.000181941 0.000031771 -0.000118095 58 1 -0.000210770 0.000299993 0.000157075 59 1 -0.000003788 -0.000002868 -0.000032768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952886 RMS 0.000218692 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 = 0.16913 NET REACTION COORDINATE UP TO THIS POINT = 63.64587 # 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 2.721015 1.153934 -0.501999 2 6 0 1.660570 -0.002897 -0.540712 3 6 0 1.643400 -0.937899 0.691193 4 6 0 1.522934 -0.115067 1.981947 5 6 0 2.634943 0.936559 2.063702 6 6 0 2.589341 1.865710 0.858389 7 1 0 0.709060 0.541396 -0.505997 8 1 0 0.570807 0.420695 1.999848 9 1 0 1.544239 -0.777658 2.852711 10 1 0 2.489554 1.512892 2.982986 11 1 0 3.618987 0.464383 2.160759 12 1 0 1.636568 2.410314 0.873934 13 6 0 2.371890 2.183659 -1.590791 14 1 0 2.964390 3.089886 -1.427176 15 1 0 2.597315 1.817784 -2.596756 16 1 0 1.315078 2.462212 -1.554750 17 6 0 4.169321 0.705356 -0.741501 18 1 0 4.279248 0.156114 -1.681315 19 1 0 4.801330 1.594264 -0.816811 20 1 0 4.578683 0.087156 0.058493 21 6 0 2.835224 -1.896703 0.814488 22 1 0 2.623249 -2.673976 1.554096 23 1 0 3.109888 -2.389843 -0.120513 24 1 0 3.720531 -1.370327 1.164624 25 6 0 1.660785 -0.792846 -1.839583 26 1 0 1.581232 -0.141087 -2.711382 27 1 0 2.568132 -1.388675 -1.966304 28 6 0 0.399899 -1.741912 -1.908110 29 1 0 -0.481864 -1.097446 -1.923644 30 1 0 0.437128 -2.350834 -2.812446 31 6 0 0.269082 -1.881847 0.586137 32 1 0 0.354296 -2.601776 1.405739 33 6 0 0.471682 -2.540036 -0.688237 34 6 0 0.888026 -3.944378 -0.771363 35 1 0 1.554553 -4.143102 -1.614630 36 1 0 1.283270 -4.343183 0.162516 37 1 0 -0.044214 -4.496611 -0.990623 38 6 0 -1.047517 -1.097035 0.725910 39 1 0 -1.097201 -0.712746 1.746424 40 1 0 -1.068790 -0.226884 0.066463 41 6 0 -2.296070 -1.951875 0.458551 42 1 0 -2.285514 -2.321265 -0.574554 43 1 0 -2.292948 -2.831980 1.113183 44 6 0 -3.542898 -1.126171 0.690601 45 6 0 -4.044011 -0.415665 -0.331786 46 1 0 -3.561444 -0.503109 -1.304751 47 6 0 -4.076034 -1.135594 2.092809 48 1 0 -4.505206 -2.116067 2.328032 49 1 0 -3.275446 -0.960534 2.820386 50 1 0 -4.844677 -0.383567 2.266734 51 6 0 -5.171946 0.550158 -0.289652 52 1 0 -5.857428 0.410644 -1.125113 53 1 0 -5.736716 0.520696 0.639138 54 17 0 -4.539174 2.239973 -0.457084 55 7 0 4.322150 5.091455 -0.508166 56 1 0 5.314618 5.080655 -0.296213 57 1 0 4.212685 5.630907 -1.361320 58 1 0 3.869322 5.619622 0.230046 59 1 0 3.372759 2.626814 0.922468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2793170 0.1423601 0.1128114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.9622222944 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000158 0.000059 -0.000018 Rot= 1.000000 0.000019 -0.000010 0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98486556 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15711964D+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 0.000061629 0.000717223 -0.000181940 2 6 0.000795879 -0.000487403 -0.000177018 3 6 0.000048101 -0.000337013 -0.000068217 4 6 0.000090297 0.000278383 -0.000682431 5 6 0.000964525 -0.000112106 0.000027591 6 6 0.000416272 -0.000795436 0.000204331 7 1 -0.000450723 0.000431659 -0.000012963 8 1 -0.000259473 0.000074520 0.000002843 9 1 -0.000035785 -0.000504687 0.000628634 10 1 0.000074695 -0.000138530 -0.000076720 11 1 -0.000691062 0.000522804 -0.000000136 12 1 -0.000476621 0.000321895 -0.000096761 13 6 0.001456455 -0.000650746 0.000357916 14 1 -0.000245619 -0.000282712 -0.000049605 15 1 0.000011806 0.000014272 -0.000152826 16 1 -0.001129148 0.000557954 -0.000014903 17 6 -0.000125989 -0.000119870 0.000110113 18 1 0.000011779 0.000033786 0.000099277 19 1 -0.000102735 -0.000037053 0.000046235 20 1 0.000000273 0.000030916 -0.000110782 21 6 -0.000110551 0.000543493 -0.000181979 22 1 -0.000163273 -0.000200938 0.000194406 23 1 -0.000020982 0.000032669 -0.000156668 24 1 0.000112185 -0.000000652 0.000085136 25 6 -0.000042460 0.000015183 0.000106139 26 1 0.000001804 -0.000006505 0.000049793 27 1 -0.000010220 0.000057839 0.000057013 28 6 -0.000074126 0.000031228 0.000058962 29 1 0.000032162 -0.000011547 -0.000007694 30 1 -0.000008457 -0.000009727 -0.000039764 31 6 0.000069921 -0.000029302 -0.000015674 32 1 -0.000040754 -0.000071354 -0.000059623 33 6 0.000023427 0.000298836 0.000161636 34 6 -0.000153564 -0.000340871 -0.000033009 35 1 -0.000121019 0.000020419 -0.000049686 36 1 -0.000043205 0.000054989 -0.000082897 37 1 0.000374664 0.000196810 0.000171937 38 6 0.000017206 0.000104887 0.000037524 39 1 0.000082742 -0.000045591 -0.000056210 40 1 0.000004475 -0.000008541 -0.000039852 41 6 -0.000405611 -0.000055275 -0.000044921 42 1 0.000072939 0.000010361 0.000011626 43 1 -0.000035011 0.000101277 -0.000092578 44 6 0.000069363 0.000161627 -0.000240901 45 6 0.000503488 -0.000485529 0.000234102 46 1 -0.000171233 0.000037252 0.000095459 47 6 0.000192405 0.000117170 0.000219459 48 1 0.000046295 0.000074662 0.000088281 49 1 -0.000303722 -0.000093789 -0.000323094 50 1 -0.000036506 -0.000046323 0.000023582 51 6 -0.000206030 -0.000335543 0.000288095 52 1 -0.000138029 -0.000109896 -0.000164068 53 1 -0.000054933 -0.000061981 0.000026559 54 17 -0.000224924 0.000502098 -0.000128820 55 7 0.000608426 0.000293700 -0.000524072 56 1 -0.000673536 0.000202348 -0.000098256 57 1 0.000110468 -0.000533549 0.000750375 58 1 0.000197307 -0.000052298 -0.000189011 59 1 0.000104316 0.000124506 0.000016056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456455 RMS 0.000298182 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 = 0.17941 NET REACTION COORDINATE UP TO THIS POINT = 63.82528 # 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 2.722240 1.155168 -0.500821 2 6 0 1.661206 -0.002285 -0.540670 3 6 0 1.642592 -0.937751 0.690404 4 6 0 1.522493 -0.115514 1.981523 5 6 0 2.636283 0.935089 2.064750 6 6 0 2.590460 1.864722 0.860463 7 1 0 0.709407 0.546094 -0.506679 8 1 0 0.570434 0.421905 1.999082 9 1 0 1.540955 -0.780380 2.853517 10 1 0 2.491018 1.510265 2.984385 11 1 0 3.619048 0.465029 2.162037 12 1 0 1.637010 2.410857 0.875306 13 6 0 2.374527 2.182638 -1.589393 14 1 0 2.965071 3.088246 -1.424403 15 1 0 2.601858 1.818454 -2.595898 16 1 0 1.314664 2.466025 -1.555715 17 6 0 4.170268 0.706118 -0.739981 18 1 0 4.280808 0.161816 -1.682474 19 1 0 4.802220 1.595063 -0.809716 20 1 0 4.578659 0.084119 0.057009 21 6 0 2.834127 -1.894927 0.812828 22 1 0 2.621249 -2.672173 1.553336 23 1 0 3.107382 -2.388528 -0.122350 24 1 0 3.720287 -1.369905 1.162800 25 6 0 1.661216 -0.792055 -1.838756 26 1 0 1.582459 -0.140160 -2.710307 27 1 0 2.568695 -1.387696 -1.964562 28 6 0 0.400126 -1.740800 -1.907738 29 1 0 -0.481170 -1.095978 -1.923153 30 1 0 0.437431 -2.349357 -2.812332 31 6 0 0.269040 -1.882231 0.586547 32 1 0 0.353661 -2.603290 1.405075 33 6 0 0.472021 -2.539126 -0.687575 34 6 0 0.887608 -3.944058 -0.771478 35 1 0 1.558554 -4.140188 -1.612276 36 1 0 1.277745 -4.344542 0.163932 37 1 0 -0.041500 -4.495909 -0.997872 38 6 0 -1.047451 -1.097310 0.726252 39 1 0 -1.096413 -0.713627 1.746672 40 1 0 -1.068471 -0.227318 0.066658 41 6 0 -2.296161 -1.952337 0.457867 42 1 0 -2.283893 -2.320302 -0.575744 43 1 0 -2.292945 -2.833158 1.111089 44 6 0 -3.542053 -1.126994 0.690634 45 6 0 -4.043065 -0.416713 -0.331221 46 1 0 -3.563625 -0.503588 -1.305086 47 6 0 -4.074981 -1.136781 2.092774 48 1 0 -4.519049 -2.112502 2.322289 49 1 0 -3.271734 -0.980118 2.820634 50 1 0 -4.832903 -0.374106 2.271563 51 6 0 -5.173232 0.547055 -0.288420 52 1 0 -5.859085 0.404888 -1.123932 53 1 0 -5.737570 0.517430 0.640539 54 17 0 -4.544129 2.241719 -0.457889 55 7 0 4.327460 5.089877 -0.509073 56 1 0 5.322284 5.104490 -0.316154 57 1 0 4.195571 5.585112 -1.384211 58 1 0 3.880778 5.645963 0.211134 59 1 0 3.373913 2.626341 0.925422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2793589 0.1422589 0.1127493 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.8589690671 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000062 0.000005 -0.000274 Rot= 1.000000 0.000076 -0.000027 -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) = -1298.98487419 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16427062D+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 -0.000031197 -0.000599396 0.000306331 2 6 -0.000565884 0.000624092 0.000067603 3 6 0.000039645 0.000300520 0.000308996 4 6 -0.000102704 -0.000256704 0.000549284 5 6 -0.000516169 0.000094169 -0.000074501 6 6 -0.000060059 0.000394510 -0.000063532 7 1 0.000601243 -0.000505851 -0.000005629 8 1 0.000208640 -0.000113554 -0.000009113 9 1 0.000051634 0.000411489 -0.000507673 10 1 -0.000061591 0.000060120 0.000048465 11 1 0.000375594 -0.000270801 0.000003045 12 1 0.000193848 -0.000163546 0.000031323 13 6 -0.001464531 0.000499742 -0.000280736 14 1 0.000374830 0.000334725 0.000060736 15 1 -0.000118777 -0.000035313 0.000109880 16 1 0.001284825 -0.000464121 -0.000045326 17 6 -0.000169860 -0.000034762 -0.000080322 18 1 0.000044722 -0.000035427 0.000049662 19 1 0.000110733 0.000143450 -0.000016690 20 1 0.000013866 -0.000095013 0.000082271 21 6 0.000072626 -0.000418455 0.000306611 22 1 0.000075727 0.000038395 -0.000176561 23 1 0.000058893 -0.000025527 -0.000086850 24 1 0.000038716 0.000074736 0.000055298 25 6 -0.000009777 0.000057057 -0.000150044 26 1 -0.000009101 0.000013723 -0.000095091 27 1 0.000017476 -0.000022988 -0.000033787 28 6 0.000207030 -0.000006594 0.000274100 29 1 -0.000064262 0.000019525 -0.000000900 30 1 -0.000015509 -0.000041962 0.000002567 31 6 -0.000091165 0.000200052 -0.000159151 32 1 0.000064914 0.000031198 0.000084276 33 6 -0.000260047 -0.000150709 -0.000438527 34 6 0.000597491 0.000180197 -0.000009911 35 1 -0.000119938 -0.000004933 0.000168303 36 1 0.000044743 0.000044636 -0.000230726 37 1 -0.000357313 -0.000109588 0.000052109 38 6 -0.000037400 -0.000119462 -0.000098855 39 1 -0.000036386 0.000066664 0.000128287 40 1 0.000014990 0.000025759 -0.000002248 41 6 0.000176923 -0.000069616 -0.000129658 42 1 -0.000054810 0.000011408 0.000030284 43 1 -0.000021999 -0.000029852 0.000033335 44 6 0.000145179 0.000017317 -0.000021407 45 6 -0.000472360 0.000325538 0.000092412 46 1 0.000199689 -0.000078912 -0.000148248 47 6 -0.000479686 -0.000045482 0.000195517 48 1 0.000125473 0.000299582 -0.000025333 49 1 -0.000092351 0.000138269 -0.000058465 50 1 0.000331461 -0.000325428 0.000002399 51 6 0.000034800 0.000258547 -0.000135771 52 1 0.000143467 0.000125196 0.000131067 53 1 -0.000009419 0.000011659 0.000076006 54 17 -0.000623969 -0.000704541 -0.000035058 55 7 0.000036074 -0.000426514 -0.000563256 56 1 0.000587144 -0.000017714 0.000284751 57 1 -0.000162381 0.000149593 -0.000030001 58 1 -0.000205004 0.000241055 0.000220140 59 1 -0.000058751 -0.000020161 -0.000041691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464531 RMS 0.000272122 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 = 0.17634 NET REACTION COORDINATE UP TO THIS POINT = 64.00162 # 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 2.723796 1.154096 -0.499313 2 6 0 1.663446 -0.002058 -0.539790 3 6 0 1.643820 -0.937586 0.691841 4 6 0 1.522462 -0.115447 1.982855 5 6 0 2.636007 0.934627 2.065854 6 6 0 2.591417 1.864582 0.861442 7 1 0 0.712100 0.543667 -0.505762 8 1 0 0.570945 0.421258 2.000027 9 1 0 1.541630 -0.778763 2.853788 10 1 0 2.490898 1.509888 2.985668 11 1 0 3.619017 0.462500 2.162982 12 1 0 1.638387 2.409605 0.876618 13 6 0 2.377059 2.183742 -1.588035 14 1 0 2.974004 3.086881 -1.424770 15 1 0 2.599662 1.817104 -2.594359 16 1 0 1.321067 2.468065 -1.550191 17 6 0 4.171433 0.704773 -0.738345 18 1 0 4.283281 0.163509 -1.682301 19 1 0 4.805043 1.593440 -0.803902 20 1 0 4.577831 0.078979 0.056949 21 6 0 2.834569 -1.896744 0.816276 22 1 0 2.620322 -2.674031 1.555452 23 1 0 3.109037 -2.390459 -0.118572 24 1 0 3.720204 -1.372097 1.168155 25 6 0 1.663962 -0.791027 -1.838893 26 1 0 1.586175 -0.138799 -2.710455 27 1 0 2.570860 -1.387629 -1.964636 28 6 0 0.401867 -1.738016 -1.908784 29 1 0 -0.478882 -1.092119 -1.924438 30 1 0 0.438441 -2.346496 -2.813664 31 6 0 0.268899 -1.879768 0.584843 32 1 0 0.352779 -2.600842 1.403588 33 6 0 0.471619 -2.537126 -0.689729 34 6 0 0.886690 -3.942164 -0.774682 35 1 0 1.559694 -4.137913 -1.613702 36 1 0 1.273960 -4.345562 0.160403 37 1 0 -0.044054 -4.491892 -1.005087 38 6 0 -1.047169 -1.094196 0.724679 39 1 0 -1.095887 -0.709776 1.745032 40 1 0 -1.068216 -0.224474 0.064654 41 6 0 -2.295586 -1.949776 0.457406 42 1 0 -2.284447 -2.317655 -0.576144 43 1 0 -2.291334 -2.830601 1.110689 44 6 0 -3.542671 -1.126032 0.691104 45 6 0 -4.045786 -0.416692 -0.330596 46 1 0 -3.563849 -0.502723 -1.303876 47 6 0 -4.074892 -1.136059 2.093763 48 1 0 -4.496943 -2.117494 2.332532 49 1 0 -3.275431 -0.954256 2.819122 50 1 0 -4.847414 -0.389370 2.267205 51 6 0 -5.177855 0.545138 -0.288208 52 1 0 -5.862341 0.402997 -1.123722 53 1 0 -5.742657 0.514036 0.640643 54 17 0 -4.550622 2.238132 -0.457342 55 7 0 4.335347 5.087716 -0.514016 56 1 0 5.333768 5.106859 -0.333248 57 1 0 4.191123 5.572499 -1.394766 58 1 0 3.895808 5.652264 0.205206 59 1 0 3.374656 2.626023 0.926342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2795791 0.1420469 0.1126697 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.6987598556 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000274 0.000062 -0.000096 Rot= 1.000000 0.000066 -0.000014 0.000021 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) = -1298.98489083 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16835374D+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 0.000116932 0.000352110 -0.000107961 2 6 0.000202676 -0.000185840 -0.000035678 3 6 -0.000015115 -0.000064933 -0.000107940 4 6 0.000244647 0.000084900 -0.000430719 5 6 0.000368906 0.000078877 0.000058283 6 6 0.000290375 -0.000293283 0.000136036 7 1 -0.000242163 0.000202906 -0.000013349 8 1 -0.000247184 0.000156504 -0.000010627 9 1 0.000004822 -0.000323707 0.000344271 10 1 0.000036289 -0.000005055 -0.000033400 11 1 -0.000196997 0.000173125 0.000013436 12 1 -0.000274191 0.000173708 -0.000075559 13 6 0.000945012 -0.000211540 0.000342275 14 1 -0.000281711 -0.000248472 -0.000040060 15 1 -0.000022704 -0.000003921 -0.000113064 16 1 -0.000666800 0.000373946 -0.000065166 17 6 0.000201404 0.000054234 0.000163638 18 1 -0.000024733 -0.000043695 -0.000048624 19 1 -0.000089873 -0.000107850 0.000021092 20 1 0.000019161 0.000004950 0.000016299 21 6 -0.000127415 0.000074828 -0.000116907 22 1 -0.000106450 -0.000169037 0.000127828 23 1 0.000060080 0.000072579 -0.000096990 24 1 0.000080186 0.000032045 0.000024592 25 6 -0.000012360 -0.000022147 0.000089839 26 1 -0.000000078 -0.000004884 0.000038851 27 1 0.000009029 -0.000014456 0.000008119 28 6 -0.000120232 -0.000010271 -0.000230570 29 1 0.000042398 -0.000027532 -0.000009211 30 1 0.000005120 0.000061833 0.000039318 31 6 0.000059917 -0.000202559 0.000046182 32 1 -0.000047104 -0.000028847 -0.000025452 33 6 0.000146300 0.000007478 0.000172746 34 6 -0.000171500 -0.000065142 -0.000100811 35 1 -0.000132974 0.000028589 0.000001453 36 1 0.000009016 0.000070816 -0.000045348 37 1 0.000272892 0.000113353 0.000184453 38 6 0.000016564 -0.000070922 -0.000029974 39 1 -0.000015930 -0.000012254 0.000003285 40 1 -0.000024306 0.000004916 -0.000008338 41 6 -0.000013785 0.000082266 0.000006014 42 1 -0.000003365 -0.000022508 -0.000030270 43 1 0.000008334 -0.000005740 0.000004206 44 6 -0.000158808 0.000055017 0.000009383 45 6 -0.000095178 -0.000057595 -0.000005830 46 1 -0.000148459 0.000038918 0.000036283 47 6 0.000474388 0.000155319 -0.000368575 48 1 -0.000228986 -0.000619843 0.000108646 49 1 0.000293592 0.000056139 0.000212153 50 1 -0.000489939 0.000455126 0.000037627 51 6 0.000324882 -0.000159255 0.000308913 52 1 -0.000245642 -0.000126841 -0.000265751 53 1 0.000042071 -0.000010366 -0.000033861 54 17 -0.000397834 0.000114678 -0.000034922 55 7 0.000584710 0.000435043 -0.000969068 56 1 -0.000596795 0.000045549 0.000044902 57 1 0.000117626 -0.000375985 0.001119344 58 1 0.000162476 -0.000148358 -0.000294471 59 1 0.000058807 0.000083085 0.000029026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119344 RMS 0.000228549 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 = 0.17482 NET REACTION COORDINATE UP TO THIS POINT = 64.17643 # 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 2.725690 1.155538 -0.498606 2 6 0 1.663602 -0.000944 -0.539677 3 6 0 1.643200 -0.936817 0.691287 4 6 0 1.523115 -0.114404 1.982440 5 6 0 2.637844 0.935203 2.066830 6 6 0 2.593753 1.865167 0.862618 7 1 0 0.712271 0.547699 -0.506460 8 1 0 0.571607 0.424719 1.999626 9 1 0 1.540176 -0.779505 2.854361 10 1 0 2.492117 1.509950 2.986610 11 1 0 3.620248 0.463822 2.164735 12 1 0 1.640671 2.412046 0.877022 13 6 0 2.379784 2.184248 -1.586367 14 1 0 2.977581 3.085482 -1.426838 15 1 0 2.597160 1.816677 -2.593848 16 1 0 1.322567 2.476472 -1.546901 17 6 0 4.173405 0.704047 -0.736871 18 1 0 4.284172 0.163017 -1.681385 19 1 0 4.807350 1.591721 -0.801890 20 1 0 4.578611 0.077257 0.058268 21 6 0 2.833125 -1.896797 0.815577 22 1 0 2.616644 -2.674657 1.554287 23 1 0 3.108888 -2.389331 -0.119241 24 1 0 3.719059 -1.373785 1.169116 25 6 0 1.664203 -0.790594 -1.838164 26 1 0 1.587610 -0.138421 -2.709703 27 1 0 2.570925 -1.387707 -1.962974 28 6 0 0.401643 -1.737364 -1.909670 29 1 0 -0.478543 -1.091010 -1.925723 30 1 0 0.439351 -2.344945 -2.814701 31 6 0 0.268776 -1.880368 0.584586 32 1 0 0.351961 -2.601687 1.403082 33 6 0 0.471739 -2.536614 -0.689832 34 6 0 0.886133 -3.941432 -0.774757 35 1 0 1.556486 -4.137626 -1.615830 36 1 0 1.275776 -4.343058 0.160420 37 1 0 -0.043743 -4.492020 -1.001283 38 6 0 -1.047398 -1.094292 0.723748 39 1 0 -1.096517 -0.709051 1.743774 40 1 0 -1.068182 -0.224914 0.063341 41 6 0 -2.295911 -1.949469 0.456653 42 1 0 -2.284622 -2.317384 -0.577040 43 1 0 -2.290167 -2.830704 1.109805 44 6 0 -3.544130 -1.126969 0.691108 45 6 0 -4.048588 -0.418380 -0.330318 46 1 0 -3.570814 -0.505015 -1.305142 47 6 0 -4.073138 -1.136139 2.094629 48 1 0 -4.461505 -2.130022 2.347253 49 1 0 -3.278319 -0.917759 2.816520 50 1 0 -4.872275 -0.413138 2.259642 51 6 0 -5.179791 0.542950 -0.287183 52 1 0 -5.866322 0.397903 -1.122576 53 1 0 -5.743487 0.512115 0.642077 54 17 0 -4.555042 2.237809 -0.457964 55 7 0 4.340556 5.086713 -0.518839 56 1 0 5.335159 5.087140 -0.327754 57 1 0 4.211764 5.599508 -1.382016 58 1 0 3.901574 5.634511 0.211747 59 1 0 3.377682 2.626052 0.927969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2796465 0.1418999 0.1125891 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.3828797344 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000198 -0.000006 0.000193 Rot= 1.000000 -0.000015 0.000007 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) = -1298.98489379 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16181578D+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 -0.000002215 -0.000598296 0.000292932 2 6 -0.000322747 0.000414761 0.000002392 3 6 0.000095277 0.000096727 0.000205639 4 6 -0.000341677 -0.000234882 0.000531884 5 6 -0.000323545 -0.000062430 -0.000105992 6 6 -0.000149935 0.000216617 0.000008819 7 1 0.000456027 -0.000388633 0.000010062 8 1 0.000352380 -0.000292424 -0.000042999 9 1 0.000044914 0.000461105 -0.000526305 10 1 -0.000032019 0.000087082 0.000061137 11 1 0.000222034 -0.000156253 -0.000015854 12 1 0.000230298 -0.000182547 0.000021994 13 6 -0.001642704 0.000246989 -0.000496908 14 1 0.000598743 0.000602571 0.000134667 15 1 -0.000006903 0.000015560 0.000118727 16 1 0.001205655 -0.000577905 -0.000000865 17 6 -0.000354307 -0.000187898 -0.000063322 18 1 0.000034482 0.000047831 0.000110758 19 1 0.000198891 0.000191204 -0.000039474 20 1 -0.000031513 0.000025879 0.000004636 21 6 -0.000039209 -0.000044698 0.000323684 22 1 0.000062264 0.000026124 -0.000151884 23 1 0.000001238 -0.000060865 -0.000211114 24 1 0.000061821 0.000090864 0.000087762 25 6 0.000021216 0.000075341 -0.000081076 26 1 -0.000002957 0.000004872 -0.000080088 27 1 -0.000000582 0.000011198 -0.000007988 28 6 0.000207413 0.000096251 0.000491830 29 1 -0.000061447 -0.000017630 0.000019883 30 1 -0.000022940 -0.000124502 -0.000063610 31 6 -0.000207008 0.000501126 0.000095641 32 1 0.000038243 0.000003347 0.000021272 33 6 -0.000232296 0.000112469 -0.000582260 34 6 0.000551316 -0.000006769 0.000104435 35 1 -0.000060545 -0.000033890 0.000116865 36 1 0.000050218 0.000042462 -0.000265147 37 1 -0.000342838 -0.000128553 0.000048367 38 6 -0.000001560 0.000055494 0.000010453 39 1 0.000066802 -0.000050555 0.000019533 40 1 0.000040110 0.000026618 -0.000043467 41 6 -0.000069200 -0.000202941 0.000040236 42 1 -0.000055938 0.000035946 0.000041619 43 1 -0.000085337 0.000106464 -0.000094041 44 6 0.000309950 -0.000118183 -0.000017298 45 6 -0.000039586 -0.000055545 -0.000016463 46 1 0.000247862 -0.000109390 -0.000067343 47 6 -0.000509896 -0.000022226 0.000393387 48 1 0.000142080 0.000549846 -0.000153506 49 1 -0.000200399 -0.000021254 -0.000133120 50 1 0.000561881 -0.000433455 -0.000031054 51 6 -0.000790544 0.000076745 -0.000457989 52 1 0.000402525 0.000253017 0.000475204 53 1 -0.000047449 0.000088545 0.000079209 54 17 -0.000504825 -0.000397115 -0.000053275 55 7 -0.000234596 -0.001186330 0.000561705 56 1 0.001170029 -0.000025293 0.000338931 57 1 -0.000298590 0.000814779 -0.001641484 58 1 -0.000375676 0.000331165 0.000666741 59 1 0.000017314 0.000011459 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642704 RMS 0.000344519 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 = 0.18021 NET REACTION COORDINATE UP TO THIS POINT = 64.35664 # 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 2.725659 1.154748 -0.499297 2 6 0 1.664754 -0.000736 -0.540405 3 6 0 1.644081 -0.936377 0.690885 4 6 0 1.523155 -0.114781 1.982054 5 6 0 2.637522 0.934443 2.066158 6 6 0 2.594065 1.864502 0.862108 7 1 0 0.713953 0.545569 -0.506901 8 1 0 0.572149 0.422390 1.998445 9 1 0 1.541500 -0.778263 2.852777 10 1 0 2.493165 1.510167 2.986036 11 1 0 3.619852 0.461977 2.163359 12 1 0 1.641895 2.411679 0.876714 13 6 0 2.380298 2.185310 -1.588140 14 1 0 2.982031 3.087389 -1.427938 15 1 0 2.599219 1.816857 -2.594676 16 1 0 1.325854 2.472947 -1.548187 17 6 0 4.172560 0.703811 -0.737123 18 1 0 4.284025 0.158629 -1.678775 19 1 0 4.807662 1.591227 -0.806730 20 1 0 4.578117 0.081101 0.060760 21 6 0 2.834820 -1.894983 0.815317 22 1 0 2.619636 -2.673748 1.552962 23 1 0 3.110217 -2.387316 -0.120328 24 1 0 3.719974 -1.370852 1.169538 25 6 0 1.665064 -0.790173 -1.839095 26 1 0 1.588097 -0.138620 -2.711233 27 1 0 2.571488 -1.387637 -1.964102 28 6 0 0.402240 -1.736598 -1.908854 29 1 0 -0.478189 -1.090338 -1.925046 30 1 0 0.438609 -2.345433 -2.813635 31 6 0 0.269107 -1.876990 0.584551 32 1 0 0.351987 -2.598427 1.403015 33 6 0 0.471390 -2.535259 -0.690058 34 6 0 0.885763 -3.940692 -0.773553 35 1 0 1.552857 -4.139551 -1.616330 36 1 0 1.278730 -4.341161 0.160246 37 1 0 -0.047445 -4.490978 -0.994685 38 6 0 -1.047019 -1.091575 0.723664 39 1 0 -1.094857 -0.706294 1.743421 40 1 0 -1.068454 -0.222881 0.062091 41 6 0 -2.295180 -1.948283 0.458088 42 1 0 -2.284485 -2.316714 -0.575232 43 1 0 -2.290065 -2.828249 1.111496 44 6 0 -3.542912 -1.126293 0.691974 45 6 0 -4.049086 -0.419534 -0.330200 46 1 0 -3.568126 -0.506384 -1.303979 47 6 0 -4.072144 -1.134645 2.095640 48 1 0 -4.448172 -2.131336 2.353031 49 1 0 -3.279722 -0.901377 2.816293 50 1 0 -4.878930 -0.420599 2.256833 51 6 0 -5.183906 0.540132 -0.287260 52 1 0 -5.869196 0.397247 -1.121157 53 1 0 -5.746734 0.509092 0.642703 54 17 0 -4.560829 2.235838 -0.458883 55 7 0 4.348065 5.083880 -0.518709 56 1 0 5.344098 5.061018 -0.320710 57 1 0 4.230700 5.636124 -1.364350 58 1 0 3.910712 5.607868 0.233246 59 1 0 3.379403 2.624377 0.928213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2798889 0.1417529 0.1125386 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.4111955519 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000335 -0.000003 0.000257 Rot= 1.000000 -0.000014 0.000005 0.000032 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98488900 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15818483D+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 0.000160473 0.000574959 -0.000205134 2 6 0.000116862 -0.000142480 -0.000012184 3 6 0.000002567 0.000057588 0.000081734 4 6 0.000391297 0.000245901 -0.000338456 5 6 0.000023990 0.000205470 0.000156593 6 6 0.000298765 0.000135633 -0.000075611 7 1 -0.000381496 0.000260694 -0.000007060 8 1 -0.000353791 0.000265055 0.000072581 9 1 -0.000025230 -0.000365167 0.000374295 10 1 -0.000033230 -0.000128230 -0.000113227 11 1 0.000046690 0.000010591 0.000036229 12 1 -0.000079113 0.000067533 0.000008375 13 6 0.001774098 0.000094961 0.000528444 14 1 -0.000743701 -0.000745476 -0.000119703 15 1 -0.000012305 -0.000017648 -0.000070974 16 1 -0.000993698 0.000506458 -0.000042754 17 6 0.000410799 0.000086277 0.000037283 18 1 -0.000016648 -0.000070251 -0.000086991 19 1 -0.000197207 -0.000116934 0.000031367 20 1 0.000115094 -0.000106440 0.000067384 21 6 -0.000040455 -0.000317280 -0.000172933 22 1 -0.000055098 -0.000094581 0.000056140 23 1 0.000083172 0.000143767 0.000097612 24 1 0.000001249 -0.000027376 -0.000059322 25 6 0.000014687 -0.000056059 0.000013537 26 1 -0.000020440 0.000000428 0.000054434 27 1 0.000000063 -0.000011732 -0.000015702 28 6 -0.000143781 -0.000011515 -0.000551592 29 1 0.000041827 0.000017324 0.000007089 30 1 0.000024742 0.000123569 0.000080872 31 6 0.000058007 -0.000455779 -0.000263975 32 1 -0.000001155 -0.000007072 0.000059622 33 6 0.000238207 -0.000095394 0.000476710 34 6 -0.000498646 -0.000042038 -0.000233513 35 1 -0.000105838 -0.000000924 -0.000033776 36 1 0.000050784 0.000034776 0.000073005 37 1 0.000488719 0.000251248 0.000186620 38 6 0.000078483 -0.000115571 -0.000180214 39 1 -0.000091803 0.000094139 0.000133798 40 1 -0.000041326 -0.000032931 0.000084895 41 6 0.000222177 0.000425870 -0.000220975 42 1 0.000006502 -0.000029404 -0.000067547 43 1 0.000083887 -0.000302174 0.000233893 44 6 -0.000508387 0.000186559 -0.000025269 45 6 -0.000419180 0.000121648 0.000040051 46 1 -0.000235272 0.000087539 0.000067172 47 6 0.000307500 0.000134511 0.000310175 48 1 0.000024524 0.000240391 0.000018208 49 1 -0.000393210 -0.000236633 -0.000291563 50 1 0.000124752 -0.000111106 0.000010909 51 6 0.001032745 0.000104827 0.000495893 52 1 -0.000433835 -0.000292438 -0.000585852 53 1 0.000029124 0.000007153 -0.000043372 54 17 -0.000474233 -0.000321344 0.000047183 55 7 0.000627389 0.001334047 -0.000598711 56 1 -0.001389754 0.000335900 -0.000344929 57 1 0.000391878 -0.001236862 0.001786644 58 1 0.000616776 -0.000533325 -0.000899074 59 1 -0.000198994 -0.000130651 -0.000068330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786644 RMS 0.000372900 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 = 0.17212 NET REACTION COORDINATE UP TO THIS POINT = 64.52876 # 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 2.729406 1.155973 -0.499614 2 6 0 1.665701 0.001173 -0.540131 3 6 0 1.643656 -0.934395 0.691202 4 6 0 1.523663 -0.111328 1.981998 5 6 0 2.639335 0.936752 2.065976 6 6 0 2.597836 1.866362 0.861211 7 1 0 0.715167 0.549962 -0.507332 8 1 0 0.572956 0.427983 1.998353 9 1 0 1.540068 -0.775220 2.853766 10 1 0 2.493814 1.512164 2.985412 11 1 0 3.621437 0.462947 2.164463 12 1 0 1.646304 2.414330 0.875366 13 6 0 2.385603 2.185250 -1.588208 14 1 0 2.981668 3.087901 -1.426774 15 1 0 2.607428 1.818062 -2.594720 16 1 0 1.328275 2.473987 -1.552506 17 6 0 4.176313 0.702093 -0.737377 18 1 0 4.285676 0.155907 -1.678971 19 1 0 4.811747 1.588642 -0.807726 20 1 0 4.581410 0.078650 0.060686 21 6 0 2.833128 -1.895661 0.815625 22 1 0 2.615959 -2.674601 1.552481 23 1 0 3.109615 -2.386762 -0.119789 24 1 0 3.718905 -1.373224 1.170493 25 6 0 1.665964 -0.788751 -1.838731 26 1 0 1.590085 -0.136849 -2.710615 27 1 0 2.571899 -1.387034 -1.963325 28 6 0 0.402427 -1.734392 -1.910229 29 1 0 -0.477229 -1.087158 -1.925912 30 1 0 0.439271 -2.342215 -2.815218 31 6 0 0.268635 -1.875871 0.583531 32 1 0 0.351018 -2.596915 1.402593 33 6 0 0.471245 -2.533373 -0.690421 34 6 0 0.883651 -3.938980 -0.774118 35 1 0 1.550899 -4.138365 -1.616889 36 1 0 1.276348 -4.339357 0.160449 37 1 0 -0.048208 -4.488863 -0.995525 38 6 0 -1.047517 -1.089767 0.722226 39 1 0 -1.096102 -0.702817 1.741781 40 1 0 -1.069170 -0.221484 0.060454 41 6 0 -2.295480 -1.946761 0.457848 42 1 0 -2.285472 -2.315963 -0.575327 43 1 0 -2.287404 -2.827341 1.112500 44 6 0 -3.545469 -1.126481 0.692860 45 6 0 -4.054064 -0.421993 -0.329385 46 1 0 -3.576174 -0.510075 -1.304275 47 6 0 -4.071147 -1.133097 2.097793 48 1 0 -4.457919 -2.125215 2.353705 49 1 0 -3.275928 -0.911783 2.817189 50 1 0 -4.869401 -0.411119 2.262576 51 6 0 -5.187581 0.536676 -0.287449 52 1 0 -5.872402 0.388946 -1.123344 53 1 0 -5.752362 0.505932 0.641111 54 17 0 -4.567449 2.231286 -0.458736 55 7 0 4.357442 5.079803 -0.517377 56 1 0 5.351218 5.057284 -0.321658 57 1 0 4.241687 5.631065 -1.359892 58 1 0 3.922406 5.600337 0.235263 59 1 0 3.383095 2.625125 0.926737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2802401 0.1414894 0.1124393 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.1132908871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000237 0.000072 -0.000010 Rot= 1.000000 0.000032 -0.000002 0.000033 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) = -1298.98492050 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15807812D+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 -0.000050968 -0.000327910 0.000163422 2 6 0.000020894 0.000137481 -0.000158313 3 6 0.000199029 -0.000019356 0.000046727 4 6 -0.000075552 -0.000207908 -0.000005824 5 6 0.000272459 -0.000183124 -0.000029378 6 6 0.000017912 -0.000344871 0.000091749 7 1 0.000154831 -0.000110422 0.000006375 8 1 0.000016461 -0.000062174 -0.000036318 9 1 0.000046106 0.000098409 -0.000112265 10 1 0.000048184 0.000080069 0.000052974 11 1 -0.000226725 0.000157679 0.000001637 12 1 -0.000182151 0.000109012 -0.000050966 13 6 -0.001010258 0.000041888 -0.000305822 14 1 0.000443177 0.000390601 0.000093511 15 1 -0.000000657 -0.000007033 0.000020782 16 1 0.000661515 -0.000289704 0.000019468 17 6 -0.000148351 -0.000185259 0.000137743 18 1 0.000029791 0.000062609 0.000045186 19 1 0.000048176 0.000062698 -0.000008288 20 1 -0.000026682 0.000084672 -0.000064456 21 6 -0.000119586 0.000246299 0.000132848 22 1 -0.000014263 -0.000083035 0.000035169 23 1 -0.000019648 -0.000043227 -0.000196346 24 1 0.000051538 0.000048259 0.000094718 25 6 -0.000067294 0.000041746 -0.000001861 26 1 0.000002713 0.000016302 -0.000022233 27 1 0.000019271 0.000024726 0.000001871 28 6 0.000081017 0.000079781 0.000371861 29 1 -0.000010029 -0.000028136 -0.000034766 30 1 -0.000010225 -0.000073236 -0.000035873 31 6 -0.000116501 0.000252078 0.000366717 32 1 -0.000009127 0.000029175 -0.000065492 33 6 -0.000121350 0.000029314 -0.000528074 34 6 0.000489988 -0.000060402 0.000106242 35 1 -0.000108856 0.000021004 0.000091584 36 1 -0.000035118 0.000089205 -0.000268921 37 1 -0.000202483 -0.000046290 0.000075998 38 6 -0.000069819 0.000071637 0.000105567 39 1 0.000067668 -0.000083453 -0.000068614 40 1 0.000016442 0.000042785 -0.000076822 41 6 -0.000228823 -0.000236801 0.000218494 42 1 0.000000131 0.000002401 0.000003051 43 1 -0.000091993 0.000279663 -0.000251838 44 6 0.000460021 -0.000141957 0.000087614 45 6 0.000277010 -0.000257269 -0.000007764 46 1 0.000050071 -0.000034800 -0.000008706 47 6 -0.000024925 0.000169389 -0.000226093 48 1 -0.000128470 -0.000295017 0.000019519 49 1 0.000227823 0.000035846 0.000128821 50 1 -0.000156926 0.000197995 0.000050840 51 6 -0.000804016 -0.000230745 -0.000348372 52 1 0.000194910 0.000187350 0.000349945 53 1 -0.000046563 -0.000103763 0.000131735 54 17 -0.000266126 0.000227551 -0.000148663 55 7 0.000100845 -0.000904592 -0.000167083 56 1 0.000912137 -0.000048250 0.000289919 57 1 -0.000388410 0.000346200 -0.000530617 58 1 -0.000386899 0.000520667 0.000362293 59 1 0.000238678 0.000224240 0.000055389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010258 RMS 0.000229066 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 = 0.16735 NET REACTION COORDINATE UP TO THIS POINT = 64.69611 # 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 2.729607 1.155503 -0.498881 2 6 0 1.666530 0.002083 -0.540360 3 6 0 1.643854 -0.933737 0.690992 4 6 0 1.523282 -0.110805 1.981558 5 6 0 2.639686 0.936851 2.066524 6 6 0 2.599065 1.866648 0.861924 7 1 0 0.716793 0.550862 -0.506754 8 1 0 0.573023 0.429571 1.997137 9 1 0 1.539103 -0.773822 2.853197 10 1 0 2.494632 1.513472 2.985884 11 1 0 3.620744 0.464931 2.165507 12 1 0 1.647870 2.417997 0.875345 13 6 0 2.386582 2.186578 -1.588539 14 1 0 2.985886 3.089773 -1.423418 15 1 0 2.613407 1.820122 -2.594192 16 1 0 1.331679 2.470366 -1.553741 17 6 0 4.176443 0.701892 -0.736016 18 1 0 4.287517 0.157280 -1.678171 19 1 0 4.812680 1.588483 -0.805123 20 1 0 4.581485 0.078343 0.061193 21 6 0 2.832682 -1.894540 0.815831 22 1 0 2.615238 -2.672968 1.553441 23 1 0 3.107154 -2.386956 -0.120071 24 1 0 3.718722 -1.372391 1.170105 25 6 0 1.665885 -0.787400 -1.838800 26 1 0 1.589888 -0.135053 -2.710453 27 1 0 2.572139 -1.385210 -1.963537 28 6 0 0.402723 -1.733204 -1.909595 29 1 0 -0.477296 -1.086406 -1.926809 30 1 0 0.439744 -2.341166 -2.814885 31 6 0 0.268399 -1.874660 0.583938 32 1 0 0.350762 -2.596070 1.402137 33 6 0 0.470420 -2.532681 -0.691339 34 6 0 0.884344 -3.937987 -0.774737 35 1 0 1.554617 -4.134981 -1.615172 36 1 0 1.272500 -4.339608 0.160092 37 1 0 -0.048465 -4.487262 -1.001085 38 6 0 -1.048300 -1.089388 0.722100 39 1 0 -1.096045 -0.701982 1.741056 40 1 0 -1.070544 -0.221878 0.058676 41 6 0 -2.296140 -1.947497 0.457749 42 1 0 -2.285277 -2.315514 -0.575760 43 1 0 -2.290070 -2.827418 1.110328 44 6 0 -3.543418 -1.126448 0.693197 45 6 0 -4.053917 -0.423982 -0.329958 46 1 0 -3.579361 -0.513983 -1.306060 47 6 0 -4.070218 -1.132440 2.098016 48 1 0 -4.492583 -2.114737 2.340621 49 1 0 -3.266373 -0.950579 2.819994 50 1 0 -4.842041 -0.383585 2.274207 51 6 0 -5.190884 0.532660 -0.285954 52 1 0 -5.876791 0.387710 -1.118331 53 1 0 -5.752259 0.498826 0.645295 54 17 0 -4.571028 2.230978 -0.459345 55 7 0 4.363246 5.076352 -0.516481 56 1 0 5.364058 5.061566 -0.337274 57 1 0 4.228826 5.604583 -1.372593 58 1 0 3.939615 5.620551 0.229673 59 1 0 3.387409 2.624833 0.927592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2803921 0.1413800 0.1123978 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.9443376005 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000162 0.000063 -0.000134 Rot= 1.000000 0.000036 -0.000020 0.000017 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) = -1298.98491066 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16366216D+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 0.000421034 0.000587547 -0.000297678 2 6 -0.000134550 -0.000217317 0.000185258 3 6 -0.000167037 0.000159181 0.000108159 4 6 0.000088381 0.000336377 -0.000088451 5 6 -0.000806235 0.000673852 0.000074016 6 6 0.000157700 0.000786710 -0.000023372 7 1 -0.000289732 0.000076841 -0.000012146 8 1 0.000078474 -0.000125771 -0.000024159 9 1 -0.000012481 -0.000205258 0.000176716 10 1 -0.000066450 -0.000172357 -0.000175934 11 1 0.000686097 -0.000490232 0.000042765 12 1 0.000549651 -0.000396775 0.000043925 13 6 0.002576758 -0.000069966 0.000604211 14 1 -0.000940884 -0.000934259 -0.000147153 15 1 -0.000168884 -0.000024887 -0.000033270 16 1 -0.001389308 0.000707367 -0.000075491 17 6 0.000159864 0.000256649 -0.000176254 18 1 -0.000052033 -0.000068604 -0.000028179 19 1 -0.000185315 -0.000073710 0.000048451 20 1 0.000064304 -0.000173473 0.000219520 21 6 -0.000103727 -0.000311534 -0.000099385 22 1 0.000038629 -0.000020547 -0.000047677 23 1 0.000083524 0.000107124 0.000141689 24 1 0.000128205 0.000054693 0.000028327 25 6 0.000118163 0.000059923 -0.000054470 26 1 -0.000034330 -0.000056841 -0.000000585 27 1 -0.000019193 -0.000020288 -0.000046965 28 6 -0.000130343 0.000074042 -0.000663932 29 1 0.000027469 -0.000002511 0.000079613 30 1 0.000018193 0.000055927 0.000074949 31 6 -0.000101226 -0.000077575 -0.000676413 32 1 0.000014357 -0.000096369 0.000156155 33 6 0.000302636 0.000191616 0.000921935 34 6 -0.000890246 0.000009734 -0.000450490 35 1 -0.000001810 -0.000152325 -0.000111836 36 1 0.000219191 -0.000088609 0.000229708 37 1 0.000621787 0.000272606 0.000182538 38 6 0.000147591 -0.000138599 -0.000238964 39 1 -0.000098463 0.000093076 0.000165013 40 1 -0.000006464 -0.000125839 0.000168681 41 6 0.000486963 0.000527718 -0.000417618 42 1 -0.000069125 -0.000012694 -0.000046666 43 1 0.000145440 -0.000576871 0.000500134 44 6 -0.000732888 0.000420359 -0.000357262 45 6 -0.000712224 0.000095534 0.000233825 46 1 0.000184109 0.000017484 -0.000053718 47 6 0.000085764 -0.000102097 0.000382733 48 1 0.000153625 0.000399959 -0.000102570 49 1 -0.000249666 -0.000021137 -0.000154455 50 1 0.000216526 -0.000224008 -0.000154079 51 6 0.001209033 0.000404660 0.001130599 52 1 -0.000614125 -0.000255514 -0.000843659 53 1 0.000147395 0.000265084 -0.000261192 54 17 -0.000758247 -0.000802409 0.000126079 55 7 0.001594454 0.000814060 0.001110066 56 1 -0.002279605 0.000254776 -0.000404601 57 1 0.000185992 -0.000261889 0.000388864 58 1 0.000761705 -0.000873794 -0.001168597 59 1 -0.000658426 -0.000528840 -0.000086712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576758 RMS 0.000486586 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 = 0.18193 NET REACTION COORDINATE UP TO THIS POINT = 64.87805 # 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 2.731428 1.155221 -0.498148 2 6 0 1.666784 0.001330 -0.539778 3 6 0 1.644003 -0.934030 0.691580 4 6 0 1.523503 -0.111666 1.982326 5 6 0 2.638936 0.936363 2.067323 6 6 0 2.598784 1.865622 0.862526 7 1 0 0.716438 0.550016 -0.507184 8 1 0 0.573020 0.426316 1.996954 9 1 0 1.539537 -0.775110 2.853891 10 1 0 2.493671 1.512020 2.986541 11 1 0 3.621428 0.460354 2.166645 12 1 0 1.647328 2.411259 0.875577 13 6 0 2.388994 2.184870 -1.586796 14 1 0 2.985468 3.086012 -1.423609 15 1 0 2.609616 1.818263 -2.593616 16 1 0 1.331165 2.476419 -1.551419 17 6 0 4.177874 0.702267 -0.735488 18 1 0 4.289412 0.160485 -1.679180 19 1 0 4.813464 1.589188 -0.800450 20 1 0 4.581488 0.075501 0.060721 21 6 0 2.833158 -1.895173 0.817040 22 1 0 2.616133 -2.673353 1.554618 23 1 0 3.108863 -2.387701 -0.117945 24 1 0 3.719301 -1.372705 1.171369 25 6 0 1.667310 -0.787323 -1.839118 26 1 0 1.591494 -0.134952 -2.710734 27 1 0 2.573386 -1.385405 -1.964022 28 6 0 0.403739 -1.732629 -1.910872 29 1 0 -0.475809 -1.085310 -1.927549 30 1 0 0.440930 -2.341465 -2.815487 31 6 0 0.268236 -1.873909 0.582925 32 1 0 0.350102 -2.595531 1.401756 33 6 0 0.471475 -2.531314 -0.690665 34 6 0 0.882307 -3.937955 -0.776043 35 1 0 1.556299 -4.135637 -1.614482 36 1 0 1.268410 -4.342240 0.159676 37 1 0 -0.047796 -4.486157 -1.007862 38 6 0 -1.047449 -1.088262 0.721694 39 1 0 -1.096382 -0.701152 1.741186 40 1 0 -1.069318 -0.220315 0.059596 41 6 0 -2.294809 -1.946163 0.457261 42 1 0 -2.285735 -2.315700 -0.575853 43 1 0 -2.286477 -2.826651 1.112450 44 6 0 -3.544608 -1.125755 0.692519 45 6 0 -4.055675 -0.422281 -0.329042 46 1 0 -3.577007 -0.509630 -1.304099 47 6 0 -4.070713 -1.132979 2.097570 48 1 0 -4.523259 -2.104714 2.328032 49 1 0 -3.260948 -0.983095 2.821660 50 1 0 -4.819874 -0.362192 2.280250 51 6 0 -5.191149 0.534902 -0.284310 52 1 0 -5.880223 0.385079 -1.117757 53 1 0 -5.752333 0.503292 0.646187 54 17 0 -4.572674 2.229139 -0.459265 55 7 0 4.364323 5.077630 -0.517899 56 1 0 5.361637 5.089256 -0.347575 57 1 0 4.212343 5.574976 -1.390709 58 1 0 3.937019 5.635361 0.210999 59 1 0 3.382233 2.625025 0.928586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2804201 0.1413329 0.1123759 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2117.0240928912 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000114 0.000017 -0.000208 Rot= 1.000000 0.000056 -0.000020 -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) = -1298.98490457 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17002292D+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 -0.000459273 -0.000159677 0.000093864 2 6 0.000313826 0.000255442 -0.000191810 3 6 0.000287398 -0.000080439 -0.000066139 4 6 0.000140799 -0.000113674 -0.000151009 5 6 0.001182179 -0.000735389 -0.000037511 6 6 0.000199863 -0.000962314 0.000008487 7 1 0.000085000 0.000048693 0.000021256 8 1 -0.000423945 0.000332415 0.000121961 9 1 0.000011408 -0.000120616 0.000062384 10 1 0.000007205 0.000063210 0.000096266 11 1 -0.000937743 0.000671704 -0.000060458 12 1 -0.000854949 0.000578876 -0.000023743 13 6 -0.002147702 0.000143083 -0.000217456 14 1 0.000721937 0.000641519 0.000085040 15 1 0.000120795 -0.000038389 -0.000021061 16 1 0.001349879 -0.000585013 0.000060549 17 6 0.000208941 -0.000262384 0.000270372 18 1 -0.000010874 -0.000044043 -0.000042482 19 1 0.000035039 0.000042495 0.000011667 20 1 0.000006411 0.000087767 -0.000099356 21 6 -0.000048129 0.000047670 -0.000033082 22 1 -0.000078098 -0.000117478 0.000081093 23 1 0.000047887 -0.000005909 -0.000165237 24 1 -0.000049506 0.000009471 0.000017374 25 6 -0.000046980 -0.000079725 0.000066285 26 1 0.000006661 0.000022286 0.000051993 27 1 -0.000003440 0.000001907 0.000012514 28 6 0.000153421 -0.000080639 0.000263567 29 1 -0.000032381 -0.000015063 -0.000022554 30 1 -0.000027253 0.000060197 0.000081740 31 6 0.000220105 -0.000295455 0.000647604 32 1 -0.000022850 0.000088246 -0.000122276 33 6 -0.000195632 -0.000403162 -0.000914147 34 6 0.000792045 0.000116275 0.000157650 35 1 -0.000288025 0.000188872 0.000242785 36 1 -0.000114365 0.000136590 -0.000297137 37 1 -0.000279283 -0.000037169 0.000134569 38 6 -0.000237246 0.000107594 -0.000034886 39 1 0.000031583 -0.000062782 -0.000067241 40 1 -0.000033409 0.000099928 -0.000081651 41 6 -0.000459548 -0.000292803 0.000180580 42 1 0.000126355 0.000013310 0.000038488 43 1 -0.000118281 0.000387027 -0.000342962 44 6 0.000439939 -0.000134123 0.000289485 45 6 0.000430273 -0.000168726 -0.000310140 46 1 -0.000296389 0.000086513 0.000146515 47 6 0.000080562 0.000324119 0.000555821 48 1 0.000247312 0.000405480 0.000078757 49 1 -0.000826759 -0.000119157 -0.000572801 50 1 0.000352927 -0.000526074 0.000038723 51 6 -0.000788732 -0.000659814 -0.000972842 52 1 0.000722851 0.000263691 0.000833077 53 1 -0.000106944 -0.000083297 0.000285436 54 17 -0.000338843 0.000406782 -0.000181436 55 7 -0.001357202 -0.000056413 -0.002782220 56 1 0.002066334 -0.000020851 0.000298030 57 1 0.000306259 -0.000716235 0.001261059 58 1 -0.000761870 0.000752950 0.001140371 59 1 0.000650456 0.000592701 0.000076277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782220 RMS 0.000497072 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 = 0.16637 NET REACTION COORDINATE UP TO THIS POINT = 65.04442 # 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 2.731891 1.155482 -0.496383 2 6 0 1.667682 0.002485 -0.539208 3 6 0 1.644031 -0.934001 0.691678 4 6 0 1.523706 -0.111755 1.982734 5 6 0 2.641266 0.934823 2.068512 6 6 0 2.601144 1.865712 0.864742 7 1 0 0.717760 0.552141 -0.506285 8 1 0 0.573455 0.429882 1.998772 9 1 0 1.538424 -0.776881 2.853833 10 1 0 2.495545 1.510669 2.987900 11 1 0 3.621764 0.462842 2.167634 12 1 0 1.649175 2.416480 0.878234 13 6 0 2.390086 2.186384 -1.585061 14 1 0 2.996674 3.084423 -1.424902 15 1 0 2.607297 1.816315 -2.591621 16 1 0 1.337563 2.479454 -1.543734 17 6 0 4.179328 0.699914 -0.732775 18 1 0 4.291512 0.162697 -1.679211 19 1 0 4.816552 1.586358 -0.792504 20 1 0 4.580812 0.068721 0.060589 21 6 0 2.831483 -1.896603 0.816881 22 1 0 2.612444 -2.674481 1.554553 23 1 0 3.106930 -2.389088 -0.118157 24 1 0 3.717803 -1.375038 1.171883 25 6 0 1.667650 -0.786739 -1.838001 26 1 0 1.592509 -0.134240 -2.709495 27 1 0 2.573641 -1.385033 -1.962689 28 6 0 0.403799 -1.731269 -1.910311 29 1 0 -0.475503 -1.083523 -1.926494 30 1 0 0.440418 -2.338196 -2.815889 31 6 0 0.268312 -1.875149 0.583318 32 1 0 0.350143 -2.596739 1.401496 33 6 0 0.470612 -2.531765 -0.692230 34 6 0 0.884064 -3.936371 -0.777033 35 1 0 1.561150 -4.129692 -1.613097 36 1 0 1.265344 -4.341808 0.159255 37 1 0 -0.046028 -4.484776 -1.014255 38 6 0 -1.048111 -1.089185 0.721512 39 1 0 -1.097055 -0.702578 1.741020 40 1 0 -1.069704 -0.220602 0.059986 41 6 0 -2.295572 -1.946558 0.455870 42 1 0 -2.283915 -2.313948 -0.577869 43 1 0 -2.288286 -2.827412 1.108565 44 6 0 -3.543260 -1.125723 0.692420 45 6 0 -4.055441 -0.423914 -0.330021 46 1 0 -3.580818 -0.511710 -1.306233 47 6 0 -4.069319 -1.130983 2.097624 48 1 0 -4.541543 -2.095344 2.322957 49 1 0 -3.257523 -1.003989 2.822365 50 1 0 -4.802602 -0.346066 2.285934 51 6 0 -5.192717 0.531091 -0.284499 52 1 0 -5.878479 0.384765 -1.116799 53 1 0 -5.754161 0.498369 0.646373 54 17 0 -4.577588 2.230170 -0.459106 55 7 0 4.366978 5.078514 -0.522399 56 1 0 5.371693 5.104219 -0.369663 57 1 0 4.198639 5.547090 -1.406985 58 1 0 3.947560 5.656163 0.200791 59 1 0 3.388172 2.624955 0.931428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2803711 0.1412315 0.1123047 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.7065296832 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000193 0.000074 -0.000151 Rot= 1.000000 0.000064 -0.000018 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) = -1298.98488927 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17566308D+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 0.000697748 -0.000116678 0.000013330 2 6 -0.000203778 -0.000081442 0.000121838 3 6 -0.000239583 0.000053574 0.000010229 4 6 -0.000182884 0.000044193 0.000201342 5 6 -0.001164410 0.000739590 0.000000316 6 6 -0.000177231 0.000866075 -0.000003078 7 1 0.000017155 -0.000119331 0.000010499 8 1 0.000422168 -0.000348340 -0.000048811 9 1 0.000011402 0.000222806 -0.000164200 10 1 -0.000023839 -0.000049997 -0.000014033 11 1 0.000924262 -0.000649442 0.000056594 12 1 0.000714773 -0.000521924 0.000058627 13 6 0.002085782 -0.000157316 0.000185249 14 1 -0.000667286 -0.000554733 -0.000033990 15 1 -0.000150982 0.000091364 0.000025865 16 1 -0.001169723 0.000534941 -0.000107435 17 6 -0.000323688 0.000353329 -0.000132576 18 1 -0.000048057 -0.000022187 0.000054308 19 1 -0.000049589 -0.000103192 0.000020537 20 1 -0.000037987 0.000028271 0.000061263 21 6 0.000077857 0.000085712 0.000245789 22 1 0.000057070 -0.000032443 -0.000058806 23 1 0.000056582 -0.000016626 -0.000144494 24 1 0.000048551 -0.000052535 0.000056793 25 6 0.000091466 0.000097298 -0.000063192 26 1 -0.000017491 -0.000014622 -0.000040021 27 1 -0.000024939 -0.000005047 0.000009863 28 6 -0.000094268 0.000194365 -0.000155853 29 1 -0.000001168 -0.000021223 0.000014556 30 1 0.000018167 -0.000089566 -0.000094280 31 6 -0.000255805 0.000330344 -0.000495469 32 1 0.000015542 -0.000093811 0.000057851 33 6 0.000127691 0.000482297 0.000751877 34 6 -0.000407868 -0.000368066 -0.000392563 35 1 -0.000024715 -0.000199205 -0.000070969 36 1 0.000155899 -0.000023580 0.000049319 37 1 0.000410563 0.000155347 0.000177548 38 6 0.000186327 -0.000029232 0.000129231 39 1 0.000006623 0.000002714 0.000062065 40 1 0.000017511 -0.000011865 -0.000046559 41 6 0.000221628 0.000033828 -0.000160532 42 1 -0.000155537 -0.000018109 -0.000026816 43 1 -0.000020969 -0.000217324 0.000156380 44 6 -0.000142156 0.000164758 -0.000245740 45 6 -0.000249345 0.000157236 0.000200678 46 1 0.000130900 -0.000090433 -0.000105214 47 6 -0.000448299 -0.000172460 0.000471414 48 1 0.000358416 0.000755256 -0.000139591 49 1 -0.000362845 0.000133553 -0.000265237 50 1 0.000435176 -0.000638697 -0.000045267 51 6 0.000722638 0.000614471 0.000823714 52 1 -0.000716362 -0.000299651 -0.000773083 53 1 0.000074021 -0.000026877 -0.000026836 54 17 -0.000500152 -0.000478027 0.000048899 55 7 0.001827231 0.000934905 0.000718290 56 1 -0.001976723 -0.000152341 -0.000135672 57 1 -0.000118008 0.000093753 0.000784260 58 1 0.000552509 -0.000892906 -0.001480254 59 1 -0.000509973 -0.000500754 -0.000107950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085782 RMS 0.000438930 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 = 0.16323 NET REACTION COORDINATE UP TO THIS POINT = 65.20765 # 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 2.734070 1.155054 -0.495293 2 6 0 1.668640 0.002374 -0.538751 3 6 0 1.644486 -0.934323 0.692136 4 6 0 1.524003 -0.112597 1.983293 5 6 0 2.640985 0.934101 2.069956 6 6 0 2.602164 1.864781 0.865857 7 1 0 0.718826 0.551975 -0.506041 8 1 0 0.573858 0.427991 1.998456 9 1 0 1.538623 -0.777205 2.854382 10 1 0 2.495346 1.509606 2.989413 11 1 0 3.622005 0.459855 2.169527 12 1 0 1.650784 2.414218 0.878663 13 6 0 2.393483 2.186597 -1.583909 14 1 0 2.995660 3.085945 -1.422014 15 1 0 2.612847 1.818500 -2.590585 16 1 0 1.338521 2.479186 -1.546301 17 6 0 4.180768 0.699398 -0.731349 18 1 0 4.292392 0.158711 -1.675776 19 1 0 4.818066 1.585292 -0.794893 20 1 0 4.582449 0.070985 0.063997 21 6 0 2.831756 -1.897259 0.817441 22 1 0 2.612726 -2.675203 1.554915 23 1 0 3.106972 -2.389768 -0.117711 24 1 0 3.718545 -1.376158 1.172400 25 6 0 1.668513 -0.785828 -1.838292 26 1 0 1.593759 -0.132772 -2.709484 27 1 0 2.574174 -1.384643 -1.963247 28 6 0 0.404189 -1.729800 -1.911092 29 1 0 -0.474871 -1.081753 -1.927659 30 1 0 0.441026 -2.337207 -2.816509 31 6 0 0.268244 -1.873936 0.582587 32 1 0 0.349619 -2.595889 1.400755 33 6 0 0.470890 -2.530247 -0.692642 34 6 0 0.882763 -3.935983 -0.778309 35 1 0 1.557429 -4.131613 -1.616157 36 1 0 1.266784 -4.340619 0.157509 37 1 0 -0.047997 -4.484030 -1.011769 38 6 0 -1.047479 -1.087694 0.721273 39 1 0 -1.096339 -0.700848 1.740693 40 1 0 -1.069229 -0.219457 0.059245 41 6 0 -2.294792 -1.945162 0.456188 42 1 0 -2.284189 -2.313383 -0.577348 43 1 0 -2.286973 -2.825712 1.109615 44 6 0 -3.543259 -1.125159 0.692533 45 6 0 -4.057108 -0.424127 -0.329787 46 1 0 -3.582361 -0.511984 -1.306158 47 6 0 -4.068002 -1.130098 2.098197 48 1 0 -4.517173 -2.101754 2.332303 49 1 0 -3.259574 -0.977280 2.820491 50 1 0 -4.818390 -0.361896 2.280980 51 6 0 -5.195818 0.529778 -0.283703 52 1 0 -5.884258 0.380276 -1.115489 53 1 0 -5.755939 0.495608 0.647990 54 17 0 -4.583031 2.228852 -0.459711 55 7 0 4.371434 5.079193 -0.529320 56 1 0 5.371653 5.084423 -0.363945 57 1 0 4.217925 5.584396 -1.394924 58 1 0 3.949324 5.632187 0.208322 59 1 0 3.388661 2.623149 0.932980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2804296 0.1410835 0.1122310 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.5308598292 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000201 -0.000046 0.000203 Rot= 1.000000 -0.000013 0.000006 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) = -1298.98495362 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17023997D+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 0.000069681 -0.000033843 -0.000140816 2 6 0.000130457 0.000055286 0.000072483 3 6 -0.000078831 0.000042841 -0.000172395 4 6 -0.000105952 0.000090125 0.000067695 5 6 -0.000129425 0.000142566 -0.000112487 6 6 -0.000015616 0.000109678 0.000045100 7 1 0.000030592 0.000010451 0.000042341 8 1 0.000098952 -0.000084868 0.000034090 9 1 -0.000002855 0.000041358 -0.000050330 10 1 -0.000033375 -0.000004118 0.000029138 11 1 0.000145067 -0.000093021 0.000001451 12 1 0.000129295 -0.000072832 0.000041966 13 6 0.000139096 -0.000156245 0.000099950 14 1 -0.000009218 0.000007283 0.000042995 15 1 -0.000010754 -0.000006102 -0.000003674 16 1 0.000002470 0.000017635 -0.000004731 17 6 -0.000162659 0.000093340 -0.000088757 18 1 -0.000039913 -0.000024800 0.000006643 19 1 -0.000003653 0.000009407 0.000032016 20 1 0.000050461 -0.000027354 0.000108714 21 6 0.000133191 0.000100707 0.000124331 22 1 0.000011172 -0.000065947 -0.000012612 23 1 0.000057138 -0.000007119 -0.000128500 24 1 -0.000053960 -0.000059111 0.000016913 25 6 0.000118599 0.000020633 0.000030152 26 1 -0.000011894 -0.000007938 0.000023280 27 1 -0.000040029 0.000013805 0.000010105 28 6 -0.000001765 0.000041354 -0.000052219 29 1 -0.000005861 -0.000021949 0.000029369 30 1 -0.000003315 -0.000009992 -0.000018842 31 6 -0.000001085 0.000051719 -0.000048621 32 1 -0.000012467 -0.000058023 -0.000030662 33 6 -0.000018736 0.000049202 0.000121864 34 6 -0.000019763 -0.000062986 -0.000167158 35 1 -0.000134782 -0.000023833 0.000078828 36 1 0.000077193 -0.000009174 -0.000074229 37 1 0.000169708 0.000111240 0.000166066 38 6 0.000047454 0.000095294 -0.000045270 39 1 0.000031885 -0.000014007 0.000034566 40 1 0.000015310 0.000002925 -0.000009209 41 6 0.000018051 -0.000046932 -0.000130773 42 1 -0.000052909 0.000013527 0.000011441 43 1 -0.000040274 -0.000129748 0.000066247 44 6 -0.000293683 0.000273666 -0.000186202 45 6 -0.000153417 0.000066307 0.000162268 46 1 0.000007197 -0.000028200 -0.000029743 47 6 -0.000039154 -0.000013484 -0.000073714 48 1 0.000013527 -0.000043750 0.000016235 49 1 0.000114643 0.000107789 0.000105927 50 1 -0.000054516 -0.000027341 -0.000012401 51 6 0.000127045 0.000047691 0.000084236 52 1 0.000078747 -0.000019591 0.000007119 53 1 0.000104712 0.000098779 -0.000055781 54 17 -0.000558198 -0.000436358 0.000015023 55 7 0.000057038 -0.000287361 -0.000065505 56 1 0.000284055 0.000031408 0.000128636 57 1 -0.000033419 0.000177199 -0.000284055 58 1 -0.000051488 0.000029718 0.000141350 59 1 -0.000089774 -0.000076902 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558198 RMS 0.000103580 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 = 0.17069 NET REACTION COORDINATE UP TO THIS POINT = 65.37835 # 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 2.734147 1.155386 -0.496701 2 6 0 1.669506 0.003017 -0.539086 3 6 0 1.644979 -0.933287 0.691637 4 6 0 1.524203 -0.110734 1.982603 5 6 0 2.642136 0.935389 2.068490 6 6 0 2.603030 1.865459 0.864542 7 1 0 0.719880 0.553576 -0.506206 8 1 0 0.574284 0.430129 1.997673 9 1 0 1.538284 -0.775153 2.854148 10 1 0 2.496535 1.511468 2.987727 11 1 0 3.622885 0.461136 2.167820 12 1 0 1.652143 2.416136 0.877809 13 6 0 2.392945 2.185522 -1.584959 14 1 0 2.992616 3.086776 -1.421680 15 1 0 2.615718 1.818223 -2.591360 16 1 0 1.337658 2.474390 -1.549274 17 6 0 4.180523 0.699674 -0.732928 18 1 0 4.290769 0.155255 -1.675421 19 1 0 4.817291 1.585346 -0.800454 20 1 0 4.583183 0.074407 0.064579 21 6 0 2.832702 -1.895978 0.817575 22 1 0 2.613601 -2.674914 1.554129 23 1 0 3.109221 -2.387467 -0.117881 24 1 0 3.718185 -1.374826 1.174244 25 6 0 1.669097 -0.785923 -1.838041 26 1 0 1.594128 -0.133252 -2.709539 27 1 0 2.574542 -1.384875 -1.962775 28 6 0 0.404772 -1.730304 -1.910962 29 1 0 -0.474637 -1.082791 -1.928455 30 1 0 0.442321 -2.338645 -2.815849 31 6 0 0.267860 -1.872367 0.582483 32 1 0 0.348682 -2.594036 1.400827 33 6 0 0.470942 -2.529784 -0.691886 34 6 0 0.883164 -3.935125 -0.775826 35 1 0 1.554822 -4.132004 -1.615534 36 1 0 1.270765 -4.338276 0.159398 37 1 0 -0.048249 -4.484260 -1.004139 38 6 0 -1.048162 -1.085708 0.719185 39 1 0 -1.096149 -0.696838 1.738032 40 1 0 -1.069748 -0.218868 0.055544 41 6 0 -2.295794 -1.944409 0.455624 42 1 0 -2.286038 -2.312940 -0.577705 43 1 0 -2.286479 -2.825309 1.109582 44 6 0 -3.545994 -1.125455 0.692584 45 6 0 -4.059688 -0.424223 -0.328782 46 1 0 -3.584487 -0.511881 -1.305160 47 6 0 -4.068772 -1.132141 2.098732 48 1 0 -4.482088 -2.117816 2.344980 49 1 0 -3.264709 -0.940243 2.818692 50 1 0 -4.847646 -0.389488 2.273029 51 6 0 -5.197203 0.529561 -0.282971 52 1 0 -5.884296 0.379958 -1.114915 53 1 0 -5.756803 0.498318 0.648304 54 17 0 -4.585449 2.226880 -0.459615 55 7 0 4.378085 5.076764 -0.527613 56 1 0 5.379376 5.062747 -0.356592 57 1 0 4.236218 5.609432 -1.381151 58 1 0 3.959306 5.615051 0.225602 59 1 0 3.389928 2.623265 0.931390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2806612 0.1409662 0.1121831 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.5190349449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000222 0.000007 0.000166 Rot= 1.000000 0.000011 0.000007 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) = -1298.98495399 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16606348D+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 0.000320348 -0.000142832 0.000276718 2 6 -0.000348812 -0.000038542 0.000030051 3 6 -0.000158945 0.000058854 0.000155606 4 6 0.000126700 -0.000148403 0.000129943 5 6 -0.000524324 0.000140581 0.000147867 6 6 -0.000135205 0.000294439 -0.000159062 7 1 0.000125342 -0.000205412 0.000001264 8 1 0.000091302 -0.000045238 -0.000018168 9 1 0.000035397 0.000142381 -0.000166239 10 1 0.000027282 -0.000058412 0.000000727 11 1 0.000252659 -0.000191074 0.000050178 12 1 0.000204478 -0.000184737 0.000007792 13 6 0.000674795 0.000200737 -0.000233750 14 1 -0.000139290 -0.000107376 -0.000077253 15 1 -0.000062567 0.000050160 0.000075523 16 1 -0.000434833 0.000227405 -0.000033643 17 6 -0.000121897 -0.000137681 0.000002025 18 1 0.000024427 0.000021094 0.000040777 19 1 0.000099814 0.000123683 -0.000010461 20 1 0.000051579 -0.000020058 0.000030381 21 6 -0.000265365 -0.000105358 0.000002603 22 1 -0.000032551 -0.000013353 -0.000053663 23 1 0.000049580 0.000037658 -0.000042444 24 1 0.000224863 0.000102646 0.000065318 25 6 -0.000082449 0.000044484 -0.000152615 26 1 0.000020025 -0.000027620 0.000020340 27 1 0.000027821 -0.000010054 -0.000002658 28 6 0.000016836 0.000012034 -0.000075803 29 1 0.000012695 0.000011048 0.000007760 30 1 0.000004899 0.000063909 0.000021433 31 6 -0.000056316 0.000105243 -0.000167878 32 1 -0.000028953 -0.000019451 0.000088792 33 6 0.000055417 0.000224104 0.000126869 34 6 0.000048777 -0.000322968 -0.000099457 35 1 -0.000078648 -0.000095347 -0.000002394 36 1 0.000014620 0.000100902 -0.000134877 37 1 0.000165332 0.000119140 0.000124797 38 6 0.000012479 -0.000135307 0.000171594 39 1 -0.000094032 -0.000069075 -0.000070345 40 1 0.000002570 0.000055908 -0.000060661 41 6 -0.000014441 0.000066642 0.000259795 42 1 -0.000011717 0.000002943 -0.000047062 43 1 -0.000049156 0.000223398 -0.000154406 44 6 0.000514870 -0.000395067 0.000399101 45 6 0.000098839 -0.000022678 -0.000370678 46 1 -0.000057636 0.000007790 0.000055370 47 6 -0.000231489 -0.000059396 0.000547725 48 1 0.000261122 0.000660884 -0.000087725 49 1 -0.000531534 -0.000096196 -0.000391065 50 1 0.000466253 -0.000455872 -0.000029870 51 6 -0.000028140 0.000191558 -0.000008652 52 1 -0.000384228 -0.000155539 -0.000244333 53 1 -0.000217584 -0.000210946 0.000270531 54 17 -0.000170004 0.000312646 -0.000116731 55 7 0.000754860 0.001205219 0.000190974 56 1 -0.001470141 0.000194683 -0.000244399 57 1 0.000216342 -0.000715655 0.001376401 58 1 0.000734119 -0.000770529 -0.001385592 59 1 -0.000006186 -0.000041992 -0.000036371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470141 RMS 0.000298087 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 = 0.18378 NET REACTION COORDINATE UP TO THIS POINT = 65.56213 # 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 2.736329 1.155114 -0.494976 2 6 0 1.669476 0.003561 -0.538793 3 6 0 1.644010 -0.932625 0.691612 4 6 0 1.523974 -0.111299 1.983024 5 6 0 2.640939 0.934746 2.070376 6 6 0 2.603880 1.865278 0.866004 7 1 0 0.720371 0.553072 -0.506399 8 1 0 0.574552 0.429400 1.997980 9 1 0 1.538487 -0.775130 2.853576 10 1 0 2.495770 1.509970 2.990091 11 1 0 3.621955 0.458331 2.170499 12 1 0 1.653385 2.414400 0.878380 13 6 0 2.397941 2.187694 -1.584283 14 1 0 3.000197 3.087018 -1.421705 15 1 0 2.618003 1.819543 -2.590531 16 1 0 1.342550 2.481369 -1.548518 17 6 0 4.182020 0.698590 -0.730471 18 1 0 4.292778 0.157350 -1.674686 19 1 0 4.820795 1.583890 -0.794096 20 1 0 4.583105 0.069977 0.065354 21 6 0 2.831567 -1.895115 0.817069 22 1 0 2.611691 -2.674692 1.552304 23 1 0 3.108370 -2.385718 -0.118584 24 1 0 3.718105 -1.374916 1.174472 25 6 0 1.669873 -0.784897 -1.838238 26 1 0 1.596211 -0.132164 -2.709580 27 1 0 2.575110 -1.384458 -1.962242 28 6 0 0.404926 -1.728327 -1.911528 29 1 0 -0.473710 -1.079739 -1.927619 30 1 0 0.441468 -2.335341 -2.817110 31 6 0 0.268946 -1.871750 0.581950 32 1 0 0.348993 -2.594145 1.400046 33 6 0 0.471289 -2.528706 -0.692845 34 6 0 0.881543 -3.935376 -0.778320 35 1 0 1.553787 -4.133652 -1.617479 36 1 0 1.267549 -4.339430 0.157121 37 1 0 -0.050294 -4.482605 -1.008152 38 6 0 -1.046753 -1.085382 0.720600 39 1 0 -1.096260 -0.699419 1.739995 40 1 0 -1.068352 -0.216991 0.058726 41 6 0 -2.293846 -1.942830 0.455781 42 1 0 -2.284137 -2.310108 -0.578076 43 1 0 -2.285191 -2.823737 1.108229 44 6 0 -3.543348 -1.124971 0.693492 45 6 0 -4.060031 -0.425327 -0.328616 46 1 0 -3.586139 -0.512982 -1.305435 47 6 0 -4.065070 -1.130726 2.100032 48 1 0 -4.458212 -2.121500 2.354809 49 1 0 -3.265257 -0.916193 2.817733 50 1 0 -4.857858 -0.402766 2.268805 51 6 0 -5.201543 0.525864 -0.282197 52 1 0 -5.891335 0.372812 -1.112815 53 1 0 -5.759938 0.490823 0.650740 54 17 0 -4.594132 2.226472 -0.460990 55 7 0 4.386622 5.074048 -0.530906 56 1 0 5.385907 5.065389 -0.365491 57 1 0 4.239808 5.597795 -1.386658 58 1 0 3.970934 5.616519 0.215992 59 1 0 3.390825 2.622747 0.933649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2807365 0.1407806 0.1120952 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.2825304209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000267 -0.000030 -0.000020 Rot= 1.000000 0.000041 -0.000018 0.000014 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) = -1298.98497255 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16526283D+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 -0.000346894 0.000458825 -0.000258620 2 6 0.000476537 0.000033756 -0.000172056 3 6 0.000312072 -0.000133320 0.000148022 4 6 -0.000047613 0.000343233 -0.000326906 5 6 0.000671058 -0.000183218 -0.000120084 6 6 0.000327503 -0.000354037 0.000114631 7 1 -0.000275473 0.000320305 -0.000033888 8 1 -0.000263677 0.000093194 0.000063855 9 1 -0.000033770 -0.000364899 0.000357471 10 1 -0.000050380 0.000019699 -0.000007590 11 1 -0.000349718 0.000296315 -0.000048038 12 1 -0.000339487 0.000273110 -0.000004629 13 6 -0.000370307 -0.000134680 0.000406326 14 1 0.000027932 -0.000079240 0.000040892 15 1 0.000063316 -0.000065991 -0.000133811 16 1 0.000366833 -0.000130263 0.000040671 17 6 0.000316481 -0.000006572 0.000040795 18 1 0.000044615 -0.000008694 0.000016732 19 1 -0.000194506 -0.000177089 0.000001665 20 1 0.000012312 0.000038982 -0.000030783 21 6 0.000289331 0.000011753 0.000108666 22 1 -0.000005269 -0.000140839 0.000087716 23 1 0.000058413 -0.000037866 -0.000156488 24 1 -0.000192204 -0.000079202 -0.000022622 25 6 0.000041255 -0.000044277 0.000118468 26 1 -0.000033338 0.000053640 -0.000053849 27 1 -0.000018423 0.000020759 -0.000010736 28 6 0.000068912 0.000048298 0.000121249 29 1 -0.000019503 -0.000004310 -0.000001722 30 1 -0.000003073 -0.000062823 -0.000038166 31 6 -0.000164982 -0.000072950 0.000180213 32 1 0.000063920 0.000038703 -0.000049260 33 6 -0.000001175 -0.000198854 -0.000331560 34 6 0.000108504 0.000148516 0.000025715 35 1 -0.000144897 0.000085388 0.000074028 36 1 0.000031561 0.000042166 -0.000129979 37 1 0.000009363 0.000062154 0.000138851 38 6 -0.000007799 0.000060934 -0.000202321 39 1 0.000149145 0.000089873 0.000181109 40 1 0.000006446 0.000002497 0.000013750 41 6 0.000032815 0.000066878 -0.000308233 42 1 -0.000024231 -0.000007783 -0.000010378 43 1 0.000009477 -0.000275565 0.000166318 44 6 -0.000514547 0.000315774 -0.000286918 45 6 -0.000307621 0.000054070 0.000296593 46 1 -0.000004014 -0.000000218 -0.000026727 47 6 0.000091135 0.000119732 0.000249279 48 1 0.000052092 0.000179055 -0.000012718 49 1 -0.000259716 -0.000116182 -0.000201954 50 1 0.000143712 -0.000124393 0.000024472 51 6 0.000042791 -0.000174552 0.000004679 52 1 0.000304230 0.000068614 0.000201989 53 1 0.000164372 0.000184135 -0.000219334 54 17 -0.000572859 -0.000526578 0.000026726 55 7 -0.000021807 -0.000854080 -0.001223212 56 1 0.001082196 -0.000053918 0.000284420 57 1 -0.000148396 0.000073583 -0.000272466 58 1 -0.000668211 0.000768750 0.001145745 59 1 0.000015561 0.000039698 0.000014002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223212 RMS 0.000260436 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 = 0.17390 NET REACTION COORDINATE UP TO THIS POINT = 65.73603 # 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 2.737639 1.156640 -0.493964 2 6 0 1.671966 0.004953 -0.538565 3 6 0 1.645279 -0.932979 0.691961 4 6 0 1.523531 -0.110650 1.983080 5 6 0 2.642633 0.934335 2.070983 6 6 0 2.605491 1.865495 0.867673 7 1 0 0.722578 0.557533 -0.506965 8 1 0 0.573965 0.431121 1.997071 9 1 0 1.535024 -0.776545 2.854856 10 1 0 2.496550 1.509390 2.990727 11 1 0 3.622728 0.458967 2.171212 12 1 0 1.654609 2.416591 0.880460 13 6 0 2.399776 2.187165 -1.581823 14 1 0 3.007477 3.083082 -1.423192 15 1 0 2.613910 1.816908 -2.589233 16 1 0 1.346890 2.487185 -1.540854 17 6 0 4.184104 0.698451 -0.727790 18 1 0 4.297337 0.159348 -1.672765 19 1 0 4.822657 1.582861 -0.787874 20 1 0 4.582347 0.068001 0.067660 21 6 0 2.831933 -1.897298 0.818461 22 1 0 2.609968 -2.677330 1.553208 23 1 0 3.109990 -2.387516 -0.117392 24 1 0 3.716914 -1.377902 1.178486 25 6 0 1.671020 -0.783472 -1.837951 26 1 0 1.597661 -0.130571 -2.709430 27 1 0 2.575663 -1.383721 -1.962302 28 6 0 0.405246 -1.725590 -1.911781 29 1 0 -0.472935 -1.076327 -1.927648 30 1 0 0.441251 -2.332325 -2.817950 31 6 0 0.267200 -1.870750 0.580934 32 1 0 0.347836 -2.593573 1.398498 33 6 0 0.470311 -2.526892 -0.694149 34 6 0 0.881445 -3.932502 -0.780194 35 1 0 1.555681 -4.128051 -1.618285 36 1 0 1.265363 -4.338616 0.155097 37 1 0 -0.049761 -4.479515 -1.013862 38 6 0 -1.047715 -1.083413 0.719614 39 1 0 -1.094731 -0.697329 1.739499 40 1 0 -1.068464 -0.215185 0.057785 41 6 0 -2.295204 -1.941502 0.454243 42 1 0 -2.285265 -2.307231 -0.580096 43 1 0 -2.284437 -2.824589 1.105639 44 6 0 -3.547588 -1.125327 0.693122 45 6 0 -4.064959 -0.426110 -0.327818 46 1 0 -3.591433 -0.513915 -1.305092 47 6 0 -4.064762 -1.130438 2.101161 48 1 0 -4.429750 -2.129555 2.368272 49 1 0 -3.268752 -0.886182 2.814177 50 1 0 -4.877437 -0.422683 2.264184 51 6 0 -5.203847 0.524956 -0.281785 52 1 0 -5.891918 0.370877 -1.113079 53 1 0 -5.762479 0.493012 0.649840 54 17 0 -4.597000 2.222487 -0.460636 55 7 0 4.393422 5.072426 -0.535265 56 1 0 5.398236 5.067748 -0.384679 57 1 0 4.231979 5.579284 -1.399632 58 1 0 3.988834 5.631549 0.210939 59 1 0 3.392186 2.623149 0.936015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2809966 0.1406064 0.1120302 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2116.0957347055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000203 0.000144 -0.000104 Rot= 1.000000 0.000054 -0.000012 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) = -1298.98496072 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16592579D+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 0.000532867 -0.000760604 0.000359009 2 6 -0.000788390 0.000079904 0.000151066 3 6 -0.000210711 0.000361689 -0.000134850 4 6 0.000141271 -0.000590798 0.000579418 5 6 -0.000615341 0.000024463 0.000147515 6 6 -0.000328074 0.000351880 -0.000087414 7 1 0.000452285 -0.000533402 0.000121331 8 1 0.000199556 -0.000066660 -0.000039356 9 1 0.000098190 0.000593550 -0.000640328 10 1 0.000022237 0.000008254 -0.000008959 11 1 0.000267892 -0.000191908 0.000012361 12 1 0.000297785 -0.000257549 0.000008722 13 6 -0.000014856 0.000373848 -0.000565568 14 1 0.000083174 0.000171452 0.000063653 15 1 -0.000091090 0.000074608 0.000224335 16 1 0.000041531 -0.000111544 -0.000077323 17 6 -0.000382355 -0.000059202 0.000069306 18 1 -0.000091042 -0.000080649 -0.000071324 19 1 0.000283886 0.000345802 -0.000010294 20 1 0.000061950 -0.000040856 0.000072413 21 6 -0.000465912 -0.000141752 0.000014303 22 1 0.000005195 0.000039968 -0.000125984 23 1 0.000015938 0.000104705 0.000046934 24 1 0.000316019 0.000136747 0.000076757 25 6 0.000074690 0.000105474 -0.000110969 26 1 0.000005996 -0.000034601 0.000045944 27 1 0.000041305 -0.000028700 -0.000013185 28 6 -0.000063448 0.000075314 -0.000283731 29 1 0.000010050 -0.000010598 -0.000025958 30 1 0.000017291 0.000084220 0.000095399 31 6 0.000226976 -0.000081435 -0.000006596 32 1 -0.000066975 0.000035425 0.000004091 33 6 0.000092353 0.000238421 0.000236903 34 6 0.000049065 -0.000214593 -0.000184801 35 1 -0.000098215 -0.000053397 0.000033304 36 1 0.000040199 0.000072876 -0.000072046 37 1 0.000116310 0.000053472 0.000148990 38 6 -0.000061096 -0.000098666 0.000102539 39 1 -0.000129780 -0.000042026 -0.000091192 40 1 -0.000039645 0.000100199 -0.000047830 41 6 -0.000254675 0.000061629 0.000305732 42 1 -0.000020756 0.000009123 -0.000051690 43 1 -0.000098604 0.000365986 -0.000222446 44 6 0.000915483 -0.000566360 0.000436818 45 6 0.000488570 -0.000390154 -0.000430118 46 1 -0.000045212 -0.000020966 0.000111002 47 6 -0.000303535 -0.000115233 0.000470935 48 1 0.000153541 0.000691854 -0.000187431 49 1 -0.000428691 -0.000137663 -0.000327973 50 1 0.000425458 -0.000323995 0.000069448 51 6 -0.000759902 -0.000074127 -0.000368649 52 1 -0.000104844 0.000069709 0.000083772 53 1 -0.000285649 -0.000172148 0.000384087 54 17 -0.000087547 0.000610069 -0.000185940 55 7 0.001024681 0.000994017 0.001162350 56 1 -0.001569272 0.000082600 -0.000239405 57 1 0.000090932 -0.000102834 0.000547869 58 1 0.000715271 -0.001032543 -0.001552969 59 1 0.000097667 0.000017705 -0.000021976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569272 RMS 0.000353218 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 = 0.17611 NET REACTION COORDINATE UP TO THIS POINT = 65.91214 # 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 2.740334 1.155096 -0.492231 2 6 0 1.672187 0.005258 -0.537597 3 6 0 1.645257 -0.931873 0.692341 4 6 0 1.524703 -0.110674 1.983916 5 6 0 2.643362 0.933979 2.072524 6 6 0 2.608050 1.865142 0.868878 7 1 0 0.723699 0.556306 -0.505245 8 1 0 0.575695 0.431264 1.998244 9 1 0 1.537415 -0.775221 2.854338 10 1 0 2.497671 1.509200 2.992247 11 1 0 3.623447 0.457221 2.173103 12 1 0 1.658000 2.416188 0.881284 13 6 0 2.404221 2.188164 -1.580726 14 1 0 3.010996 3.084614 -1.418935 15 1 0 2.620883 1.818977 -2.587482 16 1 0 1.350884 2.485968 -1.542649 17 6 0 4.185719 0.696304 -0.726235 18 1 0 4.297542 0.157432 -1.671722 19 1 0 4.826268 1.580445 -0.785472 20 1 0 4.583729 0.064359 0.068451 21 6 0 2.831104 -1.896835 0.818718 22 1 0 2.608196 -2.677470 1.552035 23 1 0 3.109490 -2.386052 -0.117293 24 1 0 3.717175 -1.378686 1.179422 25 6 0 1.672229 -0.781906 -1.837822 26 1 0 1.599746 -0.128022 -2.708575 27 1 0 2.576730 -1.382546 -1.962055 28 6 0 0.406039 -1.723412 -1.912990 29 1 0 -0.471750 -1.073678 -1.929628 30 1 0 0.442700 -2.330084 -2.818940 31 6 0 0.267880 -1.868970 0.580327 32 1 0 0.347342 -2.591911 1.397876 33 6 0 0.470804 -2.524705 -0.694801 34 6 0 0.880806 -3.930960 -0.781261 35 1 0 1.555133 -4.126884 -1.619127 36 1 0 1.264003 -4.336893 0.154454 37 1 0 -0.050612 -4.477369 -1.015172 38 6 0 -1.047529 -1.081888 0.718439 39 1 0 -1.095379 -0.694563 1.737864 40 1 0 -1.069178 -0.213863 0.055770 41 6 0 -2.294685 -1.940401 0.454013 42 1 0 -2.285737 -2.305674 -0.580542 43 1 0 -2.284010 -2.822891 1.104995 44 6 0 -3.545690 -1.125237 0.694200 45 6 0 -4.066108 -0.428416 -0.327712 46 1 0 -3.594004 -0.517039 -1.305283 47 6 0 -4.063788 -1.129840 2.102182 48 1 0 -4.432170 -2.126534 2.367885 49 1 0 -3.267819 -0.888960 2.814958 50 1 0 -4.872964 -0.419999 2.266930 51 6 0 -5.209435 0.520002 -0.281661 52 1 0 -5.897249 0.364934 -1.112465 53 1 0 -5.768051 0.485595 0.650749 54 17 0 -4.606488 2.221975 -0.461085 55 7 0 4.403366 5.070937 -0.540201 56 1 0 5.405584 5.065733 -0.391011 57 1 0 4.240375 5.583476 -1.400443 58 1 0 3.999149 5.622608 0.207178 59 1 0 3.396011 2.621640 0.937286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2811444 0.1403553 0.1119062 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.7879027670 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000301 -0.000022 0.000001 Rot= 1.000000 0.000033 -0.000006 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) = -1298.98499721 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16695325D+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 -0.000186526 0.000317612 -0.000098399 2 6 0.000453492 -0.000008176 -0.000062805 3 6 0.000020472 -0.000082226 -0.000008412 4 6 0.000017648 0.000197565 -0.000212003 5 6 0.000114641 -0.000004637 0.000011947 6 6 0.000086783 -0.000129068 0.000049930 7 1 -0.000189841 0.000189705 0.000005866 8 1 -0.000095235 0.000030865 0.000036169 9 1 -0.000014147 -0.000213311 0.000227197 10 1 -0.000015175 -0.000032130 -0.000015678 11 1 -0.000032179 0.000052986 0.000000008 12 1 -0.000049224 0.000048739 -0.000042291 13 6 0.000181897 -0.000073440 0.000150729 14 1 -0.000050048 -0.000047561 -0.000027117 15 1 0.000061192 0.000002206 -0.000053781 16 1 -0.000100148 0.000025503 0.000017100 17 6 0.000215446 -0.000066683 0.000050696 18 1 0.000014167 0.000033865 0.000014966 19 1 -0.000131836 -0.000112238 -0.000043393 20 1 0.000013384 0.000046859 -0.000008094 21 6 0.000014187 0.000045262 0.000016524 22 1 -0.000007499 -0.000093796 0.000044146 23 1 0.000030740 0.000001624 -0.000105974 24 1 -0.000023084 0.000004985 0.000031786 25 6 0.000008086 -0.000008195 0.000040157 26 1 -0.000002396 -0.000017358 0.000021519 27 1 -0.000011291 0.000025796 -0.000000736 28 6 0.000053454 0.000014383 0.000075558 29 1 -0.000010786 -0.000029167 0.000012115 30 1 -0.000007219 -0.000005678 0.000013131 31 6 -0.000079676 0.000015008 0.000146349 32 1 -0.000032265 -0.000012385 -0.000018516 33 6 -0.000027178 -0.000014364 -0.000240304 34 6 0.000024655 0.000000782 -0.000030344 35 1 -0.000066523 -0.000051552 0.000027997 36 1 0.000064434 0.000022581 -0.000138135 37 1 0.000080097 0.000061248 0.000147372 38 6 0.000022201 0.000141950 0.000028913 39 1 -0.000026983 -0.000078653 -0.000087313 40 1 0.000004642 -0.000104606 0.000068076 41 6 0.000159656 0.000092365 0.000051480 42 1 0.000006589 -0.000018714 -0.000002407 43 1 0.000033141 -0.000045471 0.000029791 44 6 -0.000442204 0.000211511 -0.000146940 45 6 -0.000234428 -0.000007735 0.000176299 46 1 0.000018198 0.000024470 -0.000043745 47 6 0.000274457 0.000149275 -0.000080835 48 1 -0.000083182 -0.000176619 0.000018884 49 1 0.000048087 -0.000079588 0.000077620 50 1 -0.000080376 0.000150335 -0.000044341 51 6 0.000295226 0.000066011 0.000172710 52 1 -0.000129272 0.000007877 -0.000144060 53 1 0.000044041 0.000020153 -0.000026805 54 17 -0.000469437 -0.000410062 -0.000016374 55 7 -0.000162471 -0.000406501 -0.001061371 56 1 0.000768677 0.000003932 0.000120178 57 1 0.000063535 -0.000107677 0.000169175 58 1 -0.000423417 0.000449333 0.000700492 59 1 -0.000009182 -0.000017195 0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061371 RMS 0.000169232 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 = 0.16646 NET REACTION COORDINATE UP TO THIS POINT = 66.07860 # 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 2.741254 1.157014 -0.492263 2 6 0 1.674002 0.006880 -0.537728 3 6 0 1.645086 -0.931440 0.692603 4 6 0 1.524047 -0.109866 1.983879 5 6 0 2.643820 0.933861 2.073132 6 6 0 2.609645 1.864998 0.869626 7 1 0 0.725344 0.560966 -0.505985 8 1 0 0.575277 0.433202 1.997513 9 1 0 1.534088 -0.775704 2.855876 10 1 0 2.498114 1.508699 2.992864 11 1 0 3.623466 0.456293 2.174711 12 1 0 1.660367 2.418008 0.880963 13 6 0 2.406769 2.188834 -1.580549 14 1 0 3.007367 3.087789 -1.415653 15 1 0 2.632357 1.822627 -2.586939 16 1 0 1.350677 2.483225 -1.548937 17 6 0 4.186962 0.695595 -0.725584 18 1 0 4.297408 0.151893 -1.668310 19 1 0 4.826558 1.578610 -0.791356 20 1 0 4.585732 0.067897 0.071629 21 6 0 2.830630 -1.896570 0.818760 22 1 0 2.608031 -2.676819 1.552954 23 1 0 3.108023 -2.386117 -0.117547 24 1 0 3.716337 -1.378357 1.178952 25 6 0 1.672617 -0.780526 -1.837597 26 1 0 1.600380 -0.126519 -2.708245 27 1 0 2.577041 -1.381079 -1.961966 28 6 0 0.406480 -1.722154 -1.912864 29 1 0 -0.471474 -1.072634 -1.930431 30 1 0 0.443924 -2.328867 -2.818878 31 6 0 0.267339 -1.867738 0.579963 32 1 0 0.346490 -2.591029 1.397256 33 6 0 0.470152 -2.523829 -0.695623 34 6 0 0.880358 -3.929949 -0.781848 35 1 0 1.553056 -4.127398 -1.620848 36 1 0 1.266027 -4.335340 0.153083 37 1 0 -0.051644 -4.476593 -1.012873 38 6 0 -1.047613 -1.080413 0.718395 39 1 0 -1.096123 -0.693588 1.737377 40 1 0 -1.068818 -0.213353 0.055540 41 6 0 -2.294189 -1.939210 0.454273 42 1 0 -2.284607 -2.306013 -0.579811 43 1 0 -2.282190 -2.821557 1.106174 44 6 0 -3.547707 -1.124593 0.693690 45 6 0 -4.069557 -0.429338 -0.327645 46 1 0 -3.598668 -0.518694 -1.306131 47 6 0 -4.062793 -1.128571 2.102647 48 1 0 -4.466356 -2.115223 2.356244 49 1 0 -3.258572 -0.926945 2.817465 50 1 0 -4.846279 -0.392246 2.277171 51 6 0 -5.211415 0.518644 -0.279941 52 1 0 -5.903515 0.360146 -1.109251 53 1 0 -5.768164 0.482437 0.653570 54 17 0 -4.610133 2.218217 -0.461577 55 7 0 4.409268 5.069452 -0.543757 56 1 0 5.414247 5.045615 -0.390779 57 1 0 4.256669 5.608849 -1.389020 58 1 0 4.008955 5.607976 0.220674 59 1 0 3.398780 2.620107 0.938817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2813709 0.1402062 0.1118522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.6651697676 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000224 0.000026 0.000173 Rot= 1.000000 -0.000035 0.000006 0.000037 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) = -1298.98498550 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16497227D+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 0.000692403 -0.000911956 0.000250523 2 6 -0.001028488 0.000260114 0.000254150 3 6 -0.000078314 0.000353716 -0.000300611 4 6 -0.000099605 -0.000457533 0.000747778 5 6 -0.000060377 -0.000318694 0.000041792 6 6 -0.000074348 0.000334975 -0.000087282 7 1 0.000490755 -0.000574135 0.000077871 8 1 0.000106292 -0.000076915 -0.000027146 9 1 0.000100322 0.000591137 -0.000748182 10 1 -0.000045456 0.000096524 0.000046137 11 1 -0.000063515 0.000060170 -0.000077160 12 1 0.000100784 -0.000058589 0.000112659 13 6 -0.000962043 0.000235150 -0.000542345 14 1 0.000416229 0.000464980 0.000148767 15 1 -0.000184170 -0.000038813 0.000217044 16 1 0.000777151 -0.000353558 -0.000021173 17 6 -0.000515704 -0.000085850 -0.000118506 18 1 -0.000028348 -0.000028851 -0.000051990 19 1 0.000373353 0.000437389 0.000012836 20 1 0.000051352 -0.000034176 0.000181568 21 6 -0.000249900 -0.000182232 0.000035046 22 1 0.000005175 -0.000018362 -0.000097994 23 1 0.000060040 0.000032724 0.000025744 24 1 0.000255248 0.000116469 0.000060221 25 6 0.000154155 0.000101809 0.000001343 26 1 -0.000037153 -0.000012408 -0.000023258 27 1 0.000019611 -0.000059761 -0.000036501 28 6 -0.000037537 0.000084628 -0.000398078 29 1 0.000005502 -0.000004513 0.000052811 30 1 -0.000018240 0.000068923 0.000024829 31 6 0.000096341 -0.000154797 0.000031842 32 1 -0.000017860 -0.000008316 -0.000009225 33 6 0.000188988 0.000164895 0.000323908 34 6 0.000108463 -0.000134266 -0.000120583 35 1 -0.000166625 0.000062195 0.000055919 36 1 -0.000013660 0.000059308 -0.000067113 37 1 0.000068101 0.000037516 0.000153333 38 6 -0.000075247 -0.000196801 -0.000164661 39 1 0.000043111 0.000126014 0.000240374 40 1 -0.000029306 0.000292092 -0.000142497 41 6 -0.000644439 -0.000066614 0.000007893 42 1 -0.000038689 0.000040021 -0.000007409 43 1 -0.000118169 0.000171975 -0.000095571 44 6 0.001126072 -0.000508953 0.000443795 45 6 0.000467661 -0.000235853 -0.000602310 46 1 -0.000054809 0.000029475 0.000166975 47 6 -0.000426122 -0.000055798 -0.000137326 48 1 -0.000039959 0.000002203 -0.000033689 49 1 0.000276110 0.000135025 0.000129333 50 1 0.000000796 0.000007585 0.000047969 51 6 -0.001552463 -0.000553073 -0.000611018 52 1 0.000739391 0.000357426 0.000766037 53 1 0.000028455 0.000172193 0.000032636 54 17 -0.000327047 0.000270031 -0.000130836 55 7 0.001326379 0.000978408 0.002324120 56 1 -0.002278168 0.000248573 -0.000337673 57 1 0.000072557 0.000026695 -0.000097831 58 1 0.001106421 -0.001335188 -0.001939112 59 1 0.000008546 0.000045670 0.000011831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324120 RMS 0.000460546 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 = 0.18576 NET REACTION COORDINATE UP TO THIS POINT = 66.26435 # 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 2.742556 1.155233 -0.493001 2 6 0 1.672589 0.006519 -0.537836 3 6 0 1.645074 -0.930229 0.691984 4 6 0 1.524298 -0.108079 1.983371 5 6 0 2.644169 0.935556 2.072306 6 6 0 2.611035 1.866439 0.867788 7 1 0 0.724562 0.558077 -0.505255 8 1 0 0.575678 0.434396 1.997539 9 1 0 1.536937 -0.772284 2.853590 10 1 0 2.497011 1.511835 2.991157 11 1 0 3.623571 0.459904 2.174475 12 1 0 1.662557 2.420726 0.880195 13 6 0 2.406726 2.188563 -1.581766 14 1 0 3.009302 3.088576 -1.415520 15 1 0 2.631582 1.821460 -2.587449 16 1 0 1.352451 2.478296 -1.548944 17 6 0 4.187199 0.696258 -0.727048 18 1 0 4.298394 0.149692 -1.668012 19 1 0 4.827085 1.580010 -0.796025 20 1 0 4.586908 0.072429 0.072921 21 6 0 2.831070 -1.895359 0.819043 22 1 0 2.609012 -2.675666 1.553124 23 1 0 3.108939 -2.385101 -0.117005 24 1 0 3.717107 -1.376349 1.178604 25 6 0 1.672265 -0.780817 -1.837977 26 1 0 1.599135 -0.126740 -2.708651 27 1 0 2.576921 -1.381214 -1.962809 28 6 0 0.406273 -1.722809 -1.913160 29 1 0 -0.471850 -1.073449 -1.929609 30 1 0 0.442924 -2.329606 -2.818966 31 6 0 0.266892 -1.867186 0.580233 32 1 0 0.345540 -2.589768 1.398134 33 6 0 0.470527 -2.523472 -0.694296 34 6 0 0.880131 -3.930012 -0.779233 35 1 0 1.551644 -4.127889 -1.619080 36 1 0 1.266727 -4.333368 0.156162 37 1 0 -0.052157 -4.477665 -1.007597 38 6 0 -1.048983 -1.080300 0.715897 39 1 0 -1.096849 -0.688357 1.734054 40 1 0 -1.071971 -0.214601 0.049843 41 6 0 -2.296050 -1.941049 0.453899 42 1 0 -2.287118 -2.308829 -0.579708 43 1 0 -2.284312 -2.821892 1.107657 44 6 0 -3.545257 -1.125016 0.694105 45 6 0 -4.068528 -0.430448 -0.327820 46 1 0 -3.599063 -0.519366 -1.306624 47 6 0 -4.062650 -1.129320 2.102651 48 1 0 -4.505105 -2.104378 2.341835 49 1 0 -3.248723 -0.968174 2.820567 50 1 0 -4.817266 -0.364021 2.287183 51 6 0 -5.213049 0.516427 -0.279070 52 1 0 -5.901172 0.363699 -1.107631 53 1 0 -5.768185 0.483513 0.654621 54 17 0 -4.611473 2.218702 -0.461421 55 7 0 4.412160 5.068111 -0.540787 56 1 0 5.410126 5.047447 -0.379361 57 1 0 4.265894 5.619084 -1.380667 58 1 0 4.002488 5.589614 0.223297 59 1 0 3.401104 2.620693 0.935733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2814470 0.1401683 0.1118306 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.6209644624 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000016 0.000057 0.000080 Rot= 1.000000 0.000006 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) = -1298.98497472 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16760100D+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 -0.000643982 0.000705194 -0.000194374 2 6 0.000706471 -0.000115469 -0.000116435 3 6 -0.000052297 -0.000118835 0.000297044 4 6 0.000337034 0.000118720 -0.000475488 5 6 -0.000557309 0.000582579 -0.000176788 6 6 -0.000060891 -0.000269150 0.000172014 7 1 -0.000211697 0.000277479 -0.000013016 8 1 -0.000116809 0.000052398 -0.000002624 9 1 -0.000065603 -0.000339414 0.000432482 10 1 0.000024823 -0.000037944 0.000004826 11 1 0.000412442 -0.000361041 0.000064217 12 1 0.000068946 -0.000127776 -0.000125551 13 6 0.001434047 0.000001714 0.000329669 14 1 -0.000533520 -0.000593855 -0.000230051 15 1 0.000017907 0.000010303 -0.000120532 16 1 -0.000906052 0.000501752 0.000000665 17 6 0.000378221 -0.000178613 0.000129469 18 1 -0.000057238 -0.000087861 -0.000016029 19 1 -0.000142580 0.000025745 0.000057516 20 1 0.000181952 -0.000133034 0.000018713 21 6 -0.000095865 0.000111094 -0.000098199 22 1 -0.000038470 -0.000014791 0.000003852 23 1 0.000030258 0.000030192 -0.000017031 24 1 -0.000010285 -0.000016003 0.000021702 25 6 -0.000054299 0.000025704 -0.000101137 26 1 0.000032629 -0.000036146 0.000054475 27 1 -0.000055931 0.000050493 0.000026743 28 6 0.000019319 0.000057755 0.000312020 29 1 0.000031910 -0.000018995 -0.000053884 30 1 0.000018228 -0.000040559 0.000019236 31 6 -0.000027911 0.000145717 0.000039481 32 1 -0.000007630 0.000013642 0.000032521 33 6 -0.000019497 -0.000158875 -0.000429868 34 6 0.000044575 -0.000035863 -0.000184288 35 1 -0.000144968 -0.000050764 0.000128327 36 1 0.000082934 -0.000012788 -0.000098621 37 1 0.000171753 0.000169730 0.000139503 38 6 -0.000075202 0.000209871 0.000097688 39 1 -0.000114968 -0.000246686 -0.000320945 40 1 0.000066908 -0.000233261 0.000166081 41 6 0.000773272 -0.000029783 0.000246412 42 1 0.000002448 -0.000015415 -0.000019564 43 1 0.000002450 0.000083448 -0.000116773 44 6 -0.000744484 0.000238053 -0.000139370 45 6 -0.000325084 0.000049777 0.000202661 46 1 0.000033194 -0.000015003 -0.000010007 47 6 0.000269247 0.000203377 0.000908556 48 1 0.000434964 0.000802661 -0.000078165 49 1 -0.001150473 -0.000215827 -0.000760919 50 1 0.000486245 -0.000615774 -0.000069604 51 6 0.001490334 0.000612760 0.000589185 52 1 -0.000974322 -0.000508880 -0.000910267 53 1 -0.000290152 -0.000213080 0.000353282 54 17 -0.000328986 -0.000122296 0.000004284 55 7 -0.001474026 -0.000556423 -0.002584331 56 1 0.002635254 -0.000113940 0.000481917 57 1 -0.000056008 -0.000512946 0.000525500 58 1 -0.000894880 0.001094554 0.001540236 59 1 0.000043656 -0.000027623 0.000063586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635254 RMS 0.000481700 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 = 0.16697 NET REACTION COORDINATE UP TO THIS POINT = 66.43132 # 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 2.742600 1.156491 -0.492897 2 6 0 1.674255 0.007599 -0.537923 3 6 0 1.644884 -0.929959 0.692376 4 6 0 1.524288 -0.108620 1.983622 5 6 0 2.643397 0.935019 2.072107 6 6 0 2.610191 1.865198 0.868585 7 1 0 0.725924 0.560346 -0.506228 8 1 0 0.575599 0.434038 1.996889 9 1 0 1.535228 -0.773058 2.855134 10 1 0 2.499287 1.511404 2.991530 11 1 0 3.623520 0.454503 2.172916 12 1 0 1.661591 2.417707 0.879332 13 6 0 2.409674 2.187689 -1.582651 14 1 0 3.012956 3.084647 -1.421929 15 1 0 2.629860 1.817751 -2.588660 16 1 0 1.353960 2.486448 -1.548598 17 6 0 4.188612 0.694436 -0.725290 18 1 0 4.298339 0.148937 -1.667209 19 1 0 4.829845 1.577725 -0.792069 20 1 0 4.587395 0.067131 0.072968 21 6 0 2.830407 -1.894955 0.818483 22 1 0 2.607725 -2.675072 1.552489 23 1 0 3.108292 -2.384617 -0.117444 24 1 0 3.716700 -1.376779 1.178101 25 6 0 1.673541 -0.780130 -1.837788 26 1 0 1.601473 -0.126846 -2.708814 27 1 0 2.577529 -1.381109 -1.961685 28 6 0 0.407179 -1.721568 -1.913007 29 1 0 -0.470344 -1.071787 -1.930508 30 1 0 0.444290 -2.328717 -2.818795 31 6 0 0.268127 -1.866134 0.579807 32 1 0 0.346694 -2.588788 1.397765 33 6 0 0.470991 -2.522928 -0.695295 34 6 0 0.880511 -3.929305 -0.780350 35 1 0 1.552717 -4.127385 -1.619115 36 1 0 1.266899 -4.333119 0.155122 37 1 0 -0.051242 -4.476555 -1.009735 38 6 0 -1.047672 -1.079561 0.716394 39 1 0 -1.097082 -0.690205 1.734384 40 1 0 -1.069810 -0.213817 0.051609 41 6 0 -2.293452 -1.939874 0.454579 42 1 0 -2.285393 -2.307841 -0.578939 43 1 0 -2.282146 -2.820544 1.107475 44 6 0 -3.545426 -1.124274 0.694647 45 6 0 -4.068800 -0.430317 -0.326866 46 1 0 -3.598236 -0.519250 -1.305302 47 6 0 -4.062783 -1.127381 2.103127 48 1 0 -4.541788 -2.088937 2.329232 49 1 0 -3.245010 -1.008115 2.823354 50 1 0 -4.789095 -0.335993 2.297044 51 6 0 -5.213503 0.515723 -0.277473 52 1 0 -5.907785 0.354247 -1.105811 53 1 0 -5.768928 0.478257 0.657563 54 17 0 -4.616404 2.217860 -0.462335 55 7 0 4.413859 5.066734 -0.541672 56 1 0 5.419254 5.044687 -0.388637 57 1 0 4.261433 5.611734 -1.382264 58 1 0 4.010204 5.593868 0.227146 59 1 0 3.399689 2.619799 0.938467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2815464 0.1400824 0.1117969 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.6163531299 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000128 -0.000122 -0.000018 Rot= 1.000000 0.000013 -0.000011 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) = -1298.98495872 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17030718D+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 0.000756623 -0.000554550 0.000239076 2 6 -0.000431636 -0.000056655 -0.000022022 3 6 0.000133189 0.000095464 -0.000244091 4 6 -0.000283235 0.000052456 0.000209955 5 6 0.001137669 -0.000812314 0.000385460 6 6 0.000432605 0.000229361 -0.000315393 7 1 0.000092059 -0.000084585 0.000002742 8 1 -0.000101957 0.000006597 0.000043868 9 1 0.000044187 0.000068974 -0.000189539 10 1 -0.000022818 -0.000169682 -0.000080224 11 1 -0.000897693 0.000730014 -0.000049151 12 1 -0.000337854 0.000256232 0.000072196 13 6 -0.001967151 -0.000044262 -0.000381663 14 1 0.000770299 0.000796445 0.000258182 15 1 -0.000059066 0.000001870 0.000120004 16 1 0.001268969 -0.000550990 -0.000039295 17 6 -0.000118541 0.000155119 0.000048553 18 1 0.000043913 0.000069098 0.000000483 19 1 -0.000191955 -0.000197248 0.000025505 20 1 -0.000094016 0.000190168 -0.000067084 21 6 0.000034775 -0.000089181 0.000101269 22 1 0.000025256 -0.000101379 0.000017249 23 1 0.000011487 -0.000018287 -0.000097793 24 1 0.000053744 0.000021305 0.000077314 25 6 -0.000051574 -0.000028393 0.000116041 26 1 -0.000034522 0.000059606 -0.000055009 27 1 0.000133991 -0.000077558 -0.000030755 28 6 0.000104773 -0.000141941 -0.000264683 29 1 -0.000103375 0.000033871 0.000039582 30 1 -0.000008021 0.000097787 0.000045372 31 6 -0.000071583 -0.000110465 0.000098549 32 1 -0.000011246 -0.000015910 -0.000041402 33 6 0.000039583 0.000138394 0.000134433 34 6 0.000189644 -0.000025802 0.000144217 35 1 -0.000028513 -0.000022052 -0.000128370 36 1 -0.000031069 0.000054042 -0.000156486 37 1 -0.000057585 0.000010524 0.000109284 38 6 0.000034680 -0.000191425 -0.000109280 39 1 0.000074696 0.000147433 0.000286268 40 1 -0.000040282 0.000186946 -0.000091220 41 6 -0.000732447 0.000231608 -0.000242892 42 1 0.000015922 -0.000015402 -0.000081075 43 1 0.000030952 -0.000238176 0.000188345 44 6 0.000669304 -0.000200060 0.000218129 45 6 0.000107502 0.000247172 -0.000376339 46 1 -0.000109394 0.000052438 0.000006662 47 6 -0.000740789 -0.000070265 0.000851017 48 1 0.000537574 0.001125888 -0.000093349 49 1 -0.000736712 0.000088768 -0.000512331 50 1 0.000838627 -0.001128427 -0.000117541 51 6 -0.001551188 -0.000712267 -0.000870336 52 1 0.001227354 0.000511984 0.001274279 53 1 0.000315104 0.000230744 -0.000297530 54 17 -0.000538451 -0.000254628 -0.000069986 55 7 0.002442274 -0.000238944 0.001998969 56 1 -0.002676987 0.000211392 -0.000179961 57 1 -0.000297896 0.000537864 -0.000587440 58 1 0.000756226 -0.000586293 -0.001279310 59 1 0.000004573 0.000097575 -0.000041451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676987 RMS 0.000525198 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 = 0.16533 NET REACTION COORDINATE UP TO THIS POINT = 66.59665 # 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 2.744670 1.156076 -0.491280 2 6 0 1.674154 0.007928 -0.537887 3 6 0 1.644668 -0.929342 0.691730 4 6 0 1.523069 -0.107861 1.983255 5 6 0 2.644540 0.934378 2.073833 6 6 0 2.612415 1.866557 0.869867 7 1 0 0.726313 0.562090 -0.506287 8 1 0 0.574688 0.435633 1.996662 9 1 0 1.533303 -0.773738 2.853794 10 1 0 2.498461 1.508763 2.993504 11 1 0 3.622979 0.458654 2.175688 12 1 0 1.663591 2.420332 0.881473 13 6 0 2.411552 2.189279 -1.581162 14 1 0 3.026863 3.082592 -1.422847 15 1 0 2.625053 1.816025 -2.587240 16 1 0 1.360988 2.491930 -1.540684 17 6 0 4.189143 0.695571 -0.723822 18 1 0 4.301562 0.156961 -1.669314 19 1 0 4.829035 1.578889 -0.782557 20 1 0 4.586048 0.064082 0.071407 21 6 0 2.829988 -1.895179 0.819688 22 1 0 2.606558 -2.675583 1.553318 23 1 0 3.108536 -2.384993 -0.116204 24 1 0 3.715407 -1.377060 1.181041 25 6 0 1.674039 -0.779597 -1.837567 26 1 0 1.602485 -0.125976 -2.708585 27 1 0 2.578447 -1.380702 -1.961229 28 6 0 0.407154 -1.719915 -1.913237 29 1 0 -0.470183 -1.069296 -1.928909 30 1 0 0.442971 -2.325368 -2.819782 31 6 0 0.267123 -1.866163 0.579758 32 1 0 0.345771 -2.589790 1.396742 33 6 0 0.470580 -2.521733 -0.695591 34 6 0 0.879789 -3.928238 -0.782893 35 1 0 1.555551 -4.124606 -1.620082 36 1 0 1.262289 -4.335505 0.152297 37 1 0 -0.051958 -4.473598 -1.018827 38 6 0 -1.048488 -1.079452 0.717170 39 1 0 -1.097504 -0.690908 1.736097 40 1 0 -1.070733 -0.212324 0.053695 41 6 0 -2.294949 -1.939746 0.453575 42 1 0 -2.285224 -2.306927 -0.580378 43 1 0 -2.281871 -2.821597 1.106798 44 6 0 -3.545194 -1.124285 0.694230 45 6 0 -4.070640 -0.431365 -0.327496 46 1 0 -3.602351 -0.519752 -1.307000 47 6 0 -4.061996 -1.125840 2.103434 48 1 0 -4.558070 -2.077168 2.326508 49 1 0 -3.242441 -1.023343 2.823133 50 1 0 -4.772084 -0.323197 2.301059 51 6 0 -5.216343 0.512895 -0.276703 52 1 0 -5.907038 0.356793 -1.103035 53 1 0 -5.769335 0.477912 0.658424 54 17 0 -4.619308 2.215031 -0.462125 55 7 0 4.421750 5.064789 -0.543722 56 1 0 5.423799 5.066559 -0.404245 57 1 0 4.246435 5.580049 -1.400725 58 1 0 4.021235 5.611747 0.208420 59 1 0 3.401884 2.621080 0.939690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2817083 0.1399484 0.1117450 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.4915279534 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000076 0.000245 -0.000178 Rot= 1.000000 0.000058 -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) = -1298.98496841 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17638273D+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 -0.000479162 0.000392847 -0.000140109 2 6 0.000003540 0.000387155 0.000090929 3 6 -0.000054799 -0.000130687 0.000355392 4 6 0.000388501 -0.000181002 0.000157688 5 6 -0.001119314 0.000648942 -0.000481073 6 6 -0.000235822 -0.000294235 0.000242319 7 1 0.000232106 -0.000235199 -0.000004980 8 1 0.000092925 0.000003178 -0.000010468 9 1 -0.000011652 0.000176602 -0.000157508 10 1 -0.000111013 0.000241877 0.000162395 11 1 0.000871750 -0.000709647 0.000038944 12 1 0.000088420 -0.000116416 -0.000044617 13 6 0.001776297 0.000189954 0.000431034 14 1 -0.000910504 -0.000810872 -0.000095480 15 1 -0.000076651 0.000073528 -0.000015617 16 1 -0.000755414 0.000397610 -0.000060364 17 6 -0.000016212 -0.000452379 -0.000010386 18 1 0.000015540 -0.000049675 0.000013811 19 1 0.000372395 0.000414500 -0.000079694 20 1 0.000079392 -0.000107015 0.000077161 21 6 -0.000202152 -0.000037914 -0.000100697 22 1 -0.000063360 -0.000005528 -0.000035840 23 1 0.000055044 0.000076877 0.000032068 24 1 0.000192800 0.000061750 0.000034116 25 6 0.000079920 0.000052061 -0.000145663 26 1 0.000000257 -0.000028695 0.000006478 27 1 -0.000093697 0.000024747 0.000010818 28 6 -0.000130611 0.000279222 0.000111869 29 1 0.000074451 -0.000053970 -0.000050989 30 1 0.000018502 -0.000135902 -0.000059233 31 6 -0.000034033 -0.000064312 -0.000103311 32 1 0.000032628 0.000046697 0.000042794 33 6 0.000060540 -0.000090993 -0.000182424 34 6 0.000129973 -0.000110230 -0.000319209 35 1 -0.000293020 0.000101937 0.000174226 36 1 0.000004683 -0.000006100 0.000034742 37 1 0.000198555 0.000088916 0.000209161 38 6 -0.000108326 -0.000019906 -0.000008398 39 1 0.000004651 -0.000051922 -0.000039494 40 1 0.000000229 0.000006280 -0.000025678 41 6 0.000347264 -0.000363800 0.000198695 42 1 -0.000058325 0.000026997 0.000041694 43 1 -0.000171165 0.000312222 -0.000289084 44 6 -0.000140406 0.000040236 -0.000013337 45 6 0.000122175 -0.000182340 0.000010416 46 1 -0.000003298 -0.000055348 0.000041250 47 6 0.000244999 0.000386729 0.000176298 48 1 0.000137379 -0.000048616 0.000017031 49 1 -0.000372868 0.000056025 -0.000263215 50 1 -0.000055243 -0.000207908 0.000032205 51 6 0.000807590 0.000361807 0.000573043 52 1 -0.000802963 -0.000419448 -0.000759210 53 1 -0.000223740 -0.000115327 0.000313643 54 17 -0.000274697 0.000259805 -0.000029678 55 7 -0.001537240 -0.000129113 -0.002040304 56 1 0.002173929 -0.000052077 0.000246187 57 1 0.000241294 -0.000488417 0.000578628 58 1 -0.000632435 0.000614546 0.001141230 59 1 0.000120390 0.000031943 -0.000030205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173929 RMS 0.000407909 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 = 0.16534 NET REACTION COORDINATE UP TO THIS POINT = 66.76199 # 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 2.745408 1.155883 -0.490502 2 6 0 1.675257 0.008587 -0.537134 3 6 0 1.645122 -0.929725 0.693000 4 6 0 1.523791 -0.108115 1.984315 5 6 0 2.643551 0.934949 2.073795 6 6 0 2.612223 1.865599 0.870491 7 1 0 0.727575 0.560367 -0.505417 8 1 0 0.575616 0.434812 1.997505 9 1 0 1.534525 -0.772105 2.854729 10 1 0 2.497627 1.510973 2.993349 11 1 0 3.623781 0.453070 2.175752 12 1 0 1.663197 2.418059 0.881583 13 6 0 2.413782 2.188715 -1.578284 14 1 0 3.023756 3.080360 -1.418040 15 1 0 2.623202 1.818364 -2.585947 16 1 0 1.361402 2.496363 -1.537462 17 6 0 4.190612 0.694514 -0.722207 18 1 0 4.304492 0.160798 -1.670351 19 1 0 4.834448 1.577939 -0.774115 20 1 0 4.584510 0.057416 0.070945 21 6 0 2.829332 -1.896207 0.820308 22 1 0 2.603937 -2.676962 1.552687 23 1 0 3.108330 -2.384906 -0.115558 24 1 0 3.715618 -1.379815 1.182888 25 6 0 1.674779 -0.778705 -1.837577 26 1 0 1.603908 -0.124708 -2.708304 27 1 0 2.578359 -1.380529 -1.961167 28 6 0 0.407388 -1.718407 -1.914101 29 1 0 -0.469354 -1.067605 -1.931123 30 1 0 0.443829 -2.325063 -2.820471 31 6 0 0.266803 -1.866242 0.578965 32 1 0 0.345938 -2.589459 1.396174 33 6 0 0.470447 -2.520985 -0.696546 34 6 0 0.879381 -3.927618 -0.783794 35 1 0 1.558746 -4.120391 -1.618135 36 1 0 1.256971 -4.336146 0.153196 37 1 0 -0.050057 -4.473221 -1.025655 38 6 0 -1.048969 -1.079664 0.716329 39 1 0 -1.097221 -0.690780 1.735268 40 1 0 -1.071727 -0.212509 0.052368 41 6 0 -2.295106 -1.940437 0.452722 42 1 0 -2.286721 -2.305719 -0.581726 43 1 0 -2.284284 -2.822226 1.103553 44 6 0 -3.545270 -1.124890 0.694029 45 6 0 -4.070193 -0.431822 -0.327204 46 1 0 -3.603064 -0.521039 -1.307140 47 6 0 -4.061205 -1.125899 2.103254 48 1 0 -4.534543 -2.085041 2.334274 49 1 0 -3.246282 -0.999941 2.820695 50 1 0 -4.788214 -0.340126 2.296744 51 6 0 -5.216436 0.512261 -0.275141 52 1 0 -5.911937 0.350389 -1.101305 53 1 0 -5.768346 0.475015 0.661561 54 17 0 -4.622202 2.215874 -0.462295 55 7 0 4.423956 5.065080 -0.544929 56 1 0 5.434931 5.083348 -0.427336 57 1 0 4.228137 5.537610 -1.422419 58 1 0 4.034233 5.643952 0.193675 59 1 0 3.401324 2.620716 0.939978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2816938 0.1398881 0.1117042 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.3426417431 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000040 -0.000049 -0.000235 Rot= 1.000000 0.000078 -0.000026 -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) = -1298.98494478 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18358404D+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 0.000027143 -0.000158925 0.000311336 2 6 0.000335542 -0.000749104 0.000003865 3 6 -0.000057649 0.000214933 -0.000288730 4 6 -0.000078000 0.000178883 -0.000444926 5 6 0.001545993 -0.000939332 0.000499889 6 6 0.000244636 0.000070419 -0.000084462 7 1 -0.000374586 0.000384850 0.000021108 8 1 -0.000290713 0.000098365 -0.000012654 9 1 0.000020833 -0.000364445 0.000412162 10 1 0.000129824 -0.000209884 -0.000162644 11 1 -0.001332816 0.001017768 -0.000052848 12 1 -0.000162999 0.000130250 -0.000061920 13 6 -0.002220837 -0.000016902 -0.000350455 14 1 0.001008049 0.000991821 0.000100074 15 1 0.000254841 -0.000023840 -0.000085180 16 1 0.000890622 -0.000576115 0.000012742 17 6 0.000641105 0.000297768 0.000281941 18 1 -0.000016098 -0.000031227 0.000031620 19 1 -0.000560589 -0.000579033 -0.000029156 20 1 -0.000089706 0.000186752 -0.000260358 21 6 0.000002203 0.000052776 0.000181547 22 1 0.000027253 -0.000136253 0.000047214 23 1 0.000063972 -0.000067741 -0.000208788 24 1 -0.000014201 0.000006132 0.000045452 25 6 -0.000033700 0.000042470 0.000105223 26 1 -0.000003221 -0.000003184 -0.000010120 27 1 0.000110549 -0.000032088 -0.000019162 28 6 0.000231670 -0.000256478 -0.000056518 29 1 -0.000128425 0.000010844 0.000037819 30 1 -0.000000841 0.000154742 0.000154607 31 6 0.000098212 0.000207968 0.000068191 32 1 -0.000075264 -0.000061863 -0.000000540 33 6 -0.000148424 0.000015253 -0.000054111 34 6 0.000161171 0.000194204 0.000067054 35 1 0.000036558 -0.000189140 -0.000050451 36 1 0.000073528 0.000065868 -0.000248761 37 1 -0.000078669 0.000009236 0.000113476 38 6 0.000026340 0.000018849 -0.000000514 39 1 -0.000061228 -0.000088489 -0.000112876 40 1 0.000015546 -0.000168930 0.000107706 41 6 0.000011520 0.000507065 -0.000216043 42 1 0.000052057 -0.000034681 -0.000056285 43 1 0.000118885 -0.000388120 0.000320567 44 6 0.000047227 -0.000002599 0.000269320 45 6 -0.000342195 0.000326737 -0.000313170 46 1 0.000024989 0.000004049 0.000023156 47 6 0.000242695 -0.000015330 -0.000834628 48 1 -0.000366760 -0.000997481 0.000133552 49 1 0.001020088 0.000235787 0.000737845 50 1 -0.000817324 0.000761431 0.000010172 51 6 -0.000923730 -0.000326288 -0.000737249 52 1 0.000867626 0.000379088 0.000931114 53 1 0.000137291 0.000182572 -0.000172491 54 17 -0.000562074 -0.000366005 -0.000056112 55 7 0.002836762 0.001097232 0.000309193 56 1 -0.003162519 -0.000133108 -0.000184658 57 1 0.000046336 -0.000132866 0.001221161 58 1 0.000534957 -0.000851486 -0.001441540 59 1 0.000016544 0.000056828 0.000048241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162519 RMS 0.000543385 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 = 0.17280 NET REACTION COORDINATE UP TO THIS POINT = 66.93479 # 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 2.744816 1.156026 -0.489660 2 6 0 1.675298 0.007611 -0.536737 3 6 0 1.644829 -0.929620 0.692596 4 6 0 1.523135 -0.108639 1.984196 5 6 0 2.644356 0.933645 2.075213 6 6 0 2.612476 1.865616 0.871618 7 1 0 0.727389 0.562629 -0.505098 8 1 0 0.574664 0.435472 1.996510 9 1 0 1.531890 -0.774015 2.855989 10 1 0 2.497491 1.508624 2.994569 11 1 0 3.622380 0.458721 2.177808 12 1 0 1.663421 2.418738 0.882120 13 6 0 2.411970 2.190670 -1.578294 14 1 0 3.021996 3.086116 -1.412701 15 1 0 2.633438 1.823154 -2.584926 16 1 0 1.359856 2.487999 -1.542413 17 6 0 4.190180 0.693950 -0.721967 18 1 0 4.301596 0.155953 -1.668039 19 1 0 4.830432 1.576277 -0.779319 20 1 0 4.585961 0.060146 0.071426 21 6 0 2.829884 -1.895774 0.820687 22 1 0 2.605163 -2.676973 1.553037 23 1 0 3.109503 -2.384656 -0.115579 24 1 0 3.715431 -1.378885 1.183666 25 6 0 1.675107 -0.778373 -1.837184 26 1 0 1.603661 -0.123956 -2.707689 27 1 0 2.579434 -1.379436 -1.961325 28 6 0 0.408236 -1.719069 -1.914129 29 1 0 -0.469677 -1.069173 -1.931902 30 1 0 0.446054 -2.325052 -2.820220 31 6 0 0.267711 -1.865656 0.578784 32 1 0 0.345521 -2.589909 1.395315 33 6 0 0.470682 -2.521148 -0.696795 34 6 0 0.880396 -3.927159 -0.784413 35 1 0 1.558705 -4.122066 -1.619613 36 1 0 1.259664 -4.336169 0.151467 37 1 0 -0.050110 -4.472753 -1.024513 38 6 0 -1.048195 -1.079308 0.716313 39 1 0 -1.096982 -0.692625 1.735387 40 1 0 -1.069666 -0.212114 0.053758 41 6 0 -2.294402 -1.938408 0.452085 42 1 0 -2.285630 -2.303531 -0.582672 43 1 0 -2.281397 -2.821996 1.103133 44 6 0 -3.546411 -1.124099 0.693906 45 6 0 -4.072855 -0.431295 -0.327385 46 1 0 -3.604913 -0.520105 -1.307027 47 6 0 -4.061130 -1.127027 2.103349 48 1 0 -4.494167 -2.104004 2.346542 49 1 0 -3.249785 -0.956415 2.819459 50 1 0 -4.822323 -0.369107 2.286677 51 6 0 -5.218861 0.512772 -0.274924 52 1 0 -5.913142 0.355494 -1.099005 53 1 0 -5.769104 0.477496 0.662214 54 17 0 -4.623463 2.214965 -0.462252 55 7 0 4.428347 5.064741 -0.547996 56 1 0 5.431526 5.072252 -0.420136 57 1 0 4.242592 5.545431 -1.419840 58 1 0 4.037970 5.640660 0.187790 59 1 0 3.401908 2.620509 0.941278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2817207 0.1398238 0.1116718 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.2995396269 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000131 0.000011 0.000054 Rot= 1.000000 0.000007 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) = -1298.98499222 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17587388D+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 0.000280185 -0.000053227 -0.000128716 2 6 -0.000522959 0.000872158 -0.000012020 3 6 0.000124680 -0.000290180 0.000258141 4 6 -0.000004141 -0.000141407 0.000509185 5 6 -0.001447388 0.000855060 -0.000292750 6 6 -0.000074946 -0.000087762 0.000062037 7 1 0.000403759 -0.000457455 -0.000012612 8 1 0.000275331 -0.000101665 0.000026151 9 1 0.000034568 0.000344978 -0.000589495 10 1 -0.000103535 0.000151427 0.000110256 11 1 0.001245502 -0.000915393 0.000063446 12 1 0.000033976 -0.000003252 0.000072037 13 6 0.001990814 0.000095349 0.000362700 14 1 -0.000864195 -0.000775797 -0.000147052 15 1 -0.000159534 -0.000023659 0.000094385 16 1 -0.000822164 0.000422163 -0.000046933 17 6 -0.000886785 -0.000444122 -0.000331050 18 1 0.000036151 0.000070785 -0.000000209 19 1 0.000660015 0.000726066 -0.000097847 20 1 0.000103352 -0.000123649 0.000370129 21 6 -0.000128888 -0.000170305 -0.000177607 22 1 -0.000039794 -0.000029944 -0.000026043 23 1 -0.000003320 0.000113971 0.000111661 24 1 0.000120804 0.000101475 0.000046979 25 6 0.000002461 -0.000072541 -0.000101843 26 1 0.000004532 -0.000010857 0.000056034 27 1 -0.000079080 -0.000003386 0.000000071 28 6 -0.000087912 0.000237034 -0.000066024 29 1 0.000139299 -0.000042733 0.000035955 30 1 -0.000020775 -0.000091199 -0.000126655 31 6 -0.000259400 -0.000272355 0.000000457 32 1 0.000041440 0.000043323 0.000043187 33 6 0.000247936 0.000124351 -0.000042639 34 6 0.000029339 -0.000335621 -0.000140841 35 1 -0.000185890 0.000063420 0.000056344 36 1 0.000022040 0.000080433 -0.000043106 37 1 0.000155854 0.000095926 0.000181749 38 6 0.000157354 -0.000141432 0.000022790 39 1 0.000014550 0.000148939 0.000232154 40 1 -0.000026973 0.000325030 -0.000188582 41 6 -0.000241503 -0.000420770 0.000145160 42 1 -0.000047265 0.000018852 0.000064909 43 1 -0.000148819 0.000409718 -0.000277591 44 6 0.000177486 -0.000045652 -0.000034661 45 6 0.000017571 -0.000194516 0.000034032 46 1 -0.000065104 0.000038382 0.000016791 47 6 0.000046353 0.000051821 0.000234481 48 1 0.000111926 0.000095485 0.000068912 49 1 -0.000242999 -0.000035102 -0.000180539 50 1 0.000185738 -0.000195664 -0.000078443 51 6 0.000335239 0.000145721 0.000422433 52 1 -0.000390053 -0.000316349 -0.000477823 53 1 -0.000114003 -0.000004057 0.000047796 54 17 -0.000269024 0.000218785 -0.000047343 55 7 -0.001424399 -0.001006213 -0.000081335 56 1 0.002556630 -0.000175263 0.000156097 57 1 -0.000093610 0.000634487 -0.001253005 58 1 -0.000785706 0.000512034 0.001083939 59 1 -0.000014717 -0.000015647 0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556630 RMS 0.000431576 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 = 0.17222 NET REACTION COORDINATE UP TO THIS POINT = 67.10701 # 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 2.746568 1.156057 -0.490118 2 6 0 1.675178 0.009162 -0.537120 3 6 0 1.645105 -0.929782 0.692886 4 6 0 1.523729 -0.107794 1.984236 5 6 0 2.643582 0.935398 2.075008 6 6 0 2.613323 1.865989 0.870916 7 1 0 0.727621 0.560726 -0.504835 8 1 0 0.575837 0.434961 1.997944 9 1 0 1.535363 -0.772895 2.853373 10 1 0 2.496722 1.511307 2.994137 11 1 0 3.623973 0.454047 2.178470 12 1 0 1.664947 2.420333 0.881674 13 6 0 2.414924 2.189001 -1.578511 14 1 0 3.014919 3.086767 -1.412046 15 1 0 2.639671 1.822491 -2.584393 16 1 0 1.358619 2.484439 -1.547992 17 6 0 4.190548 0.694959 -0.722368 18 1 0 4.303194 0.151664 -1.664981 19 1 0 4.834326 1.577884 -0.786228 20 1 0 4.586448 0.067123 0.076981 21 6 0 2.829200 -1.896653 0.820321 22 1 0 2.604625 -2.678235 1.552299 23 1 0 3.108950 -2.383969 -0.115948 24 1 0 3.714795 -1.379156 1.183455 25 6 0 1.674708 -0.778259 -1.837480 26 1 0 1.603680 -0.123481 -2.707495 27 1 0 2.578469 -1.379780 -1.961663 28 6 0 0.407851 -1.718191 -1.914324 29 1 0 -0.469233 -1.067818 -1.930346 30 1 0 0.444168 -2.324073 -2.820932 31 6 0 0.266468 -1.866368 0.578747 32 1 0 0.344719 -2.589812 1.395806 33 6 0 0.470711 -2.520665 -0.696884 34 6 0 0.879487 -3.927775 -0.783984 35 1 0 1.554441 -4.124373 -1.621600 36 1 0 1.262259 -4.333545 0.151943 37 1 0 -0.051821 -4.474176 -1.018123 38 6 0 -1.048582 -1.078896 0.716303 39 1 0 -1.097955 -0.689692 1.735275 40 1 0 -1.071441 -0.211355 0.052281 41 6 0 -2.295584 -1.939167 0.452611 42 1 0 -2.287181 -2.304938 -0.581795 43 1 0 -2.284300 -2.820591 1.103909 44 6 0 -3.545828 -1.124811 0.694417 45 6 0 -4.073097 -0.432242 -0.326514 46 1 0 -3.606356 -0.520538 -1.306934 47 6 0 -4.059152 -1.127735 2.104119 48 1 0 -4.459843 -2.117228 2.359280 49 1 0 -3.252336 -0.922869 2.817864 50 1 0 -4.845047 -0.391882 2.278103 51 6 0 -5.219225 0.512028 -0.275432 52 1 0 -5.912261 0.351102 -1.102438 53 1 0 -5.772548 0.477857 0.659771 54 17 0 -4.624969 2.215647 -0.462699 55 7 0 4.428360 5.064415 -0.549286 56 1 0 5.436167 5.050133 -0.415056 57 1 0 4.257481 5.584776 -1.404343 58 1 0 4.036441 5.613849 0.208197 59 1 0 3.403277 2.619987 0.941049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2817078 0.1397849 0.1116483 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.0752855752 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000112 -0.000072 0.000198 Rot= 1.000000 -0.000027 0.000016 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) = -1298.98500534 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16760017D+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 -0.000658964 0.000308438 0.000052562 2 6 0.000730147 -0.001107723 0.000238050 3 6 -0.000072340 0.000301953 -0.000237894 4 6 0.000278614 -0.000017832 -0.000544151 5 6 0.001473482 -0.000977228 0.000055783 6 6 0.000049294 -0.000007747 0.000118797 7 1 -0.000390690 0.000484728 -0.000005232 8 1 -0.000465483 0.000147511 -0.000015828 9 1 -0.000071954 -0.000381695 0.000686401 10 1 0.000052935 -0.000091650 -0.000025196 11 1 -0.001384302 0.000964050 -0.000126773 12 1 0.000025524 -0.000059824 -0.000088114 13 6 -0.002087171 -0.000119000 -0.000382279 14 1 0.000896345 0.000895248 0.000154507 15 1 0.000041071 -0.000062579 -0.000098964 16 1 0.001007950 -0.000415624 -0.000004369 17 6 0.001164417 0.000189199 0.000458977 18 1 -0.000091374 -0.000141734 -0.000036331 19 1 -0.000733643 -0.000588095 0.000119984 20 1 0.000119040 0.000030278 -0.000251904 21 6 0.000104699 0.000370787 0.000227339 22 1 -0.000025246 -0.000022155 -0.000032812 23 1 0.000074094 -0.000124163 -0.000231911 24 1 -0.000009127 -0.000093249 0.000000597 25 6 0.000065199 0.000244749 0.000071643 26 1 -0.000007484 0.000014617 -0.000130130 27 1 0.000074592 -0.000000994 0.000015369 28 6 0.000044767 -0.000073114 0.000105343 29 1 -0.000120873 0.000061857 -0.000042637 30 1 0.000011980 0.000034986 0.000074010 31 6 0.000111184 0.000406179 0.000105168 32 1 -0.000002235 -0.000062143 0.000015678 33 6 -0.000069167 -0.000368899 -0.000217253 34 6 0.000175422 0.000201968 -0.000134208 35 1 -0.000195351 0.000045755 0.000180739 36 1 0.000068182 -0.000031363 -0.000124969 37 1 0.000047117 0.000129494 0.000160556 38 6 -0.000353045 0.000214549 -0.000158839 39 1 0.000118824 -0.000215629 -0.000250838 40 1 0.000085001 -0.000355439 0.000212387 41 6 0.000514861 0.000522567 -0.000245561 42 1 0.000042269 0.000019835 0.000006170 43 1 0.000120072 -0.000420512 0.000271387 44 6 -0.000492855 0.000151254 0.000039756 45 6 -0.000092294 0.000178092 -0.000084894 46 1 0.000012597 -0.000064270 0.000149234 47 6 -0.000350599 -0.000338920 0.000751856 48 1 0.000328390 0.001166974 -0.000180173 49 1 -0.000711324 -0.000083479 -0.000496409 50 1 0.000701988 -0.000700914 0.000049020 51 6 -0.000393862 -0.000024709 -0.000702586 52 1 0.000367863 0.000187379 0.000464563 53 1 -0.000040085 -0.000048847 0.000170939 54 17 -0.000405579 -0.000281587 -0.000066514 55 7 0.001980326 0.000304518 -0.000683817 56 1 -0.002381928 0.000261466 0.000001218 57 1 0.000169259 -0.000459462 0.000814402 58 1 0.000455346 -0.000166033 -0.000188985 59 1 0.000094122 0.000068180 0.000017131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381928 RMS 0.000473189 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 = 0.17636 NET REACTION COORDINATE UP TO THIS POINT = 67.28337 # 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 2.745720 1.156348 -0.490198 2 6 0 1.676287 0.008128 -0.536669 3 6 0 1.645239 -0.929170 0.692519 4 6 0 1.523465 -0.108760 1.984266 5 6 0 2.644733 0.932800 2.074593 6 6 0 2.613692 1.865024 0.871576 7 1 0 0.728474 0.563185 -0.505510 8 1 0 0.575119 0.435869 1.996676 9 1 0 1.531963 -0.774028 2.855938 10 1 0 2.499343 1.508756 2.993978 11 1 0 3.622692 0.455965 2.176325 12 1 0 1.666019 2.419824 0.882376 13 6 0 2.414709 2.189613 -1.580191 14 1 0 3.021422 3.087498 -1.415586 15 1 0 2.639514 1.819891 -2.585252 16 1 0 1.361142 2.484322 -1.548210 17 6 0 4.191704 0.691502 -0.720607 18 1 0 4.301516 0.145888 -1.662497 19 1 0 4.832863 1.573350 -0.787650 20 1 0 4.588769 0.064713 0.078373 21 6 0 2.830206 -1.894847 0.819841 22 1 0 2.604957 -2.676948 1.551111 23 1 0 3.109616 -2.382907 -0.117065 24 1 0 3.715913 -1.378466 1.183107 25 6 0 1.675784 -0.777338 -1.837631 26 1 0 1.604844 -0.122743 -2.708023 27 1 0 2.579372 -1.379242 -1.961866 28 6 0 0.407884 -1.716938 -1.914634 29 1 0 -0.468708 -1.065553 -1.930752 30 1 0 0.443910 -2.322404 -2.821410 31 6 0 0.267771 -1.863514 0.578214 32 1 0 0.345126 -2.587367 1.395393 33 6 0 0.470509 -2.519595 -0.697550 34 6 0 0.879571 -3.925490 -0.783561 35 1 0 1.549731 -4.123436 -1.623822 36 1 0 1.267526 -4.330155 0.150738 37 1 0 -0.053739 -4.471648 -1.011026 38 6 0 -1.047182 -1.075885 0.715126 39 1 0 -1.093488 -0.687400 1.733510 40 1 0 -1.068462 -0.209867 0.050759 41 6 0 -2.293056 -1.935350 0.453512 42 1 0 -2.285126 -2.301361 -0.580661 43 1 0 -2.278684 -2.817911 1.105273 44 6 0 -3.547347 -1.123747 0.695820 45 6 0 -4.075268 -0.432801 -0.325758 46 1 0 -3.605878 -0.522251 -1.304459 47 6 0 -4.058323 -1.126781 2.106361 48 1 0 -4.445774 -2.117380 2.368507 49 1 0 -3.253760 -0.906524 2.817029 50 1 0 -4.852223 -0.401018 2.278177 51 6 0 -5.222937 0.510006 -0.277700 52 1 0 -5.912924 0.349644 -1.105593 53 1 0 -5.778726 0.473689 0.656713 54 17 0 -4.629520 2.213163 -0.463205 55 7 0 4.433450 5.062943 -0.551838 56 1 0 5.435165 5.032792 -0.404274 57 1 0 4.278852 5.620833 -1.386489 58 1 0 4.037968 5.583432 0.225244 59 1 0 3.404983 2.618149 0.942619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2819537 0.1396601 0.1116166 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2115.2265622402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000276 0.000023 0.000243 Rot= 1.000000 -0.000030 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) = -1298.98502470 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16543590D+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 0.000972081 -0.000428180 0.000117697 2 6 -0.000612175 0.000977225 -0.000224626 3 6 -0.000007113 -0.000158691 0.000073651 4 6 -0.000189539 0.000103490 0.000399264 5 6 -0.000915598 0.000783497 0.000137427 6 6 0.000234984 0.000075279 -0.000165608 7 1 0.000378511 -0.000400786 0.000021352 8 1 0.000364618 -0.000168439 0.000022258 9 1 0.000060249 0.000281678 -0.000521696 10 1 -0.000067384 -0.000064509 -0.000010268 11 1 0.000879400 -0.000599829 0.000095221 12 1 -0.000149910 0.000101320 0.000050840 13 6 0.001481902 0.000141839 0.000342549 14 1 -0.000655728 -0.000706069 -0.000154075 15 1 -0.000136426 0.000096366 0.000048544 16 1 -0.000517898 0.000327765 -0.000045695 17 6 -0.000889348 0.000049046 -0.000249151 18 1 0.000049223 0.000007177 0.000071024 19 1 0.000333023 0.000413746 0.000001475 20 1 -0.000032323 0.000025623 0.000070439 21 6 -0.000114861 -0.000463547 -0.000238366 22 1 0.000043429 -0.000023719 0.000006993 23 1 0.000003229 0.000148885 0.000190570 24 1 0.000086404 0.000071017 0.000063374 25 6 -0.000066730 -0.000191861 0.000022075 26 1 -0.000012913 0.000002872 0.000081425 27 1 -0.000004622 -0.000034586 -0.000021573 28 6 -0.000034052 0.000019309 -0.000057726 29 1 0.000008915 -0.000034662 -0.000019465 30 1 0.000013877 -0.000005547 0.000008059 31 6 -0.000058366 -0.000412991 -0.000121409 32 1 -0.000030107 0.000047353 -0.000078078 33 6 0.000129383 0.000497125 0.000154467 34 6 -0.000022006 -0.000287906 -0.000013509 35 1 -0.000005988 -0.000090708 -0.000181622 36 1 -0.000030914 0.000037872 -0.000054473 37 1 0.000148492 0.000033660 0.000136115 38 6 0.000294515 -0.000006791 0.000030372 39 1 -0.000166089 0.000163510 0.000254977 40 1 -0.000047789 0.000250719 -0.000092666 41 6 -0.000586420 -0.000227122 0.000180553 42 1 -0.000033543 -0.000061078 -0.000101393 43 1 -0.000093776 0.000185749 -0.000170438 44 6 0.000515678 -0.000305247 0.000186345 45 6 -0.000092147 -0.000027038 -0.000001547 46 1 -0.000048655 0.000062647 -0.000138467 47 6 0.000208537 0.000383862 0.000158421 48 1 -0.000038466 -0.000105541 -0.000030831 49 1 -0.000296182 -0.000080508 -0.000225517 50 1 0.000032999 -0.000014196 0.000067256 51 6 -0.000004174 -0.000203505 0.000360255 52 1 -0.000169536 -0.000079069 -0.000186859 53 1 0.000169131 0.000064894 -0.000158010 54 17 -0.000347496 0.000032119 -0.000010166 55 7 -0.001380856 0.000982965 -0.000249418 56 1 0.001045105 0.000054190 0.000132909 57 1 0.000106969 -0.000699111 0.001159713 58 1 0.000434045 -0.000433226 -0.001080216 59 1 -0.000135564 -0.000108338 -0.000042753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481902 RMS 0.000350485 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 = 0.16945 NET REACTION COORDINATE UP TO THIS POINT = 67.45282 # 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 2.749478 1.156692 -0.489986 2 6 0 1.677010 0.010888 -0.537546 3 6 0 1.645116 -0.927590 0.691828 4 6 0 1.523890 -0.106212 1.983425 5 6 0 2.644982 0.935410 2.075185 6 6 0 2.616376 1.866555 0.871075 7 1 0 0.730189 0.565163 -0.505834 8 1 0 0.576252 0.437830 1.996172 9 1 0 1.533298 -0.771328 2.853620 10 1 0 2.498268 1.510691 2.994472 11 1 0 3.623638 0.455645 2.178671 12 1 0 1.668889 2.422466 0.880871 13 6 0 2.420164 2.189876 -1.580053 14 1 0 3.027053 3.085814 -1.417400 15 1 0 2.641751 1.819645 -2.585469 16 1 0 1.366530 2.488526 -1.547566 17 6 0 4.193276 0.692991 -0.720690 18 1 0 4.304269 0.147084 -1.662075 19 1 0 4.835937 1.574834 -0.786520 20 1 0 4.589638 0.066029 0.078677 21 6 0 2.829342 -1.894616 0.819215 22 1 0 2.603604 -2.677870 1.549019 23 1 0 3.110436 -2.380001 -0.117787 24 1 0 3.714589 -1.378351 1.184629 25 6 0 1.675699 -0.776305 -1.837734 26 1 0 1.605315 -0.122033 -2.708252 27 1 0 2.578939 -1.378828 -1.961697 28 6 0 0.407638 -1.715273 -1.914830 29 1 0 -0.468925 -1.063938 -1.931404 30 1 0 0.444007 -2.320787 -2.821494 31 6 0 0.266829 -1.862526 0.577862 32 1 0 0.343969 -2.586462 1.394708 33 6 0 0.470083 -2.517767 -0.697779 34 6 0 0.877883 -3.924876 -0.784309 35 1 0 1.548148 -4.124023 -1.624901 36 1 0 1.265424 -4.329210 0.150273 37 1 0 -0.055474 -4.470738 -1.011520 38 6 0 -1.048131 -1.074779 0.715195 39 1 0 -1.096147 -0.685065 1.733667 40 1 0 -1.070454 -0.208448 0.050539 41 6 0 -2.294560 -1.935664 0.453882 42 1 0 -2.286874 -2.301756 -0.580492 43 1 0 -2.279815 -2.817825 1.105551 44 6 0 -3.547159 -1.124140 0.696839 45 6 0 -4.077765 -0.435823 -0.325278 46 1 0 -3.611467 -0.526120 -1.305532 47 6 0 -4.056665 -1.124108 2.107884 48 1 0 -4.447515 -2.113611 2.370066 49 1 0 -3.251435 -0.907513 2.817931 50 1 0 -4.847519 -0.395484 2.280754 51 6 0 -5.226730 0.505134 -0.276424 52 1 0 -5.917496 0.342777 -1.103576 53 1 0 -5.780660 0.469643 0.658486 54 17 0 -4.636887 2.209903 -0.464041 55 7 0 4.445147 5.058057 -0.550015 56 1 0 5.449443 5.024686 -0.409542 57 1 0 4.288500 5.611927 -1.384229 58 1 0 4.057463 5.583299 0.225444 59 1 0 3.407813 2.618931 0.942013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2822702 0.1394085 0.1115128 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.9096779265 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000299 0.000062 -0.000002 Rot= 1.000000 0.000050 -0.000012 0.000038 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) = -1298.98505634 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16373785D+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 -0.000375405 0.000192820 -0.000082528 2 6 0.000163885 -0.000392692 0.000113303 3 6 0.000101229 0.000063760 0.000106775 4 6 0.000139838 -0.000049879 -0.000141247 5 6 0.000282625 -0.000194738 -0.000197224 6 6 -0.000041208 0.000022861 0.000098802 7 1 -0.000132995 0.000151043 -0.000011309 8 1 -0.000190410 0.000074506 0.000002019 9 1 -0.000027659 -0.000145589 0.000194265 10 1 -0.000023390 0.000080958 0.000052922 11 1 -0.000202415 0.000147215 -0.000016177 12 1 0.000055002 -0.000056994 -0.000021345 13 6 -0.000244283 -0.000053943 -0.000017641 14 1 0.000108432 0.000125105 0.000077827 15 1 -0.000020869 -0.000014088 -0.000006576 16 1 0.000098994 0.000010844 -0.000014705 17 6 0.000400377 -0.000278848 0.000143238 18 1 0.000005787 -0.000001758 -0.000059418 19 1 -0.000059334 0.000032021 -0.000013396 20 1 0.000057155 -0.000011220 0.000021167 21 6 0.000004839 0.000188404 0.000141749 22 1 -0.000016085 -0.000022732 -0.000006360 23 1 0.000047396 -0.000112767 -0.000170580 24 1 -0.000006777 -0.000027767 0.000030245 25 6 0.000075662 0.000103971 -0.000062344 26 1 -0.000008315 0.000014574 -0.000057958 27 1 0.000000885 0.000009830 -0.000000363 28 6 0.000024674 0.000091080 -0.000028687 29 1 -0.000018737 0.000001424 0.000007552 30 1 0.000002561 -0.000026965 -0.000012003 31 6 -0.000014551 0.000081375 0.000008340 32 1 0.000039619 0.000005025 0.000028950 33 6 -0.000009641 -0.000141241 -0.000081983 34 6 0.000188967 0.000080554 -0.000136302 35 1 -0.000190518 0.000055368 0.000116658 36 1 0.000020681 -0.000018904 -0.000069284 37 1 0.000050157 0.000079795 0.000139732 38 6 -0.000136400 0.000019118 0.000014404 39 1 0.000052041 -0.000082029 -0.000065530 40 1 -0.000014157 -0.000031654 -0.000001520 41 6 0.000265340 0.000012860 -0.000029391 42 1 -0.000007442 0.000009460 0.000041872 43 1 -0.000016563 0.000006493 -0.000015032 44 6 -0.000112345 0.000105038 -0.000017815 45 6 -0.000136497 0.000036325 -0.000045844 46 1 0.000023244 -0.000037033 0.000018425 47 6 -0.000022187 -0.000032955 0.000041312 48 1 -0.000046146 0.000024209 -0.000005228 49 1 0.000041237 0.000018952 -0.000020528 50 1 -0.000037921 0.000033652 0.000013861 51 6 0.000083070 0.000041172 -0.000002611 52 1 -0.000099481 -0.000035574 -0.000041505 53 1 -0.000054720 -0.000024900 0.000114992 54 17 -0.000350980 -0.000112081 -0.000046226 55 7 0.001014223 -0.000726812 0.000172571 56 1 -0.000417200 0.000052466 0.000108947 57 1 -0.000289569 0.000313269 -0.000568121 58 1 -0.000090985 0.000272630 0.000247654 59 1 0.000067267 0.000074987 0.000009197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014223 RMS 0.000156119 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 = 0.16911 NET REACTION COORDINATE UP TO THIS POINT = 67.62193 # 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 2.749217 1.157467 -0.489641 2 6 0 1.677938 0.010521 -0.536648 3 6 0 1.645466 -0.926867 0.692537 4 6 0 1.523837 -0.105623 1.983920 5 6 0 2.645964 0.935251 2.075164 6 6 0 2.617674 1.867220 0.871728 7 1 0 0.731004 0.567245 -0.505704 8 1 0 0.575959 0.440402 1.995381 9 1 0 1.530937 -0.770685 2.855682 10 1 0 2.498375 1.512255 2.993800 11 1 0 3.623417 0.457742 2.179725 12 1 0 1.670631 2.423265 0.881399 13 6 0 2.420463 2.191736 -1.578849 14 1 0 3.030549 3.086578 -1.413021 15 1 0 2.642024 1.822647 -2.584709 16 1 0 1.368337 2.491905 -1.545217 17 6 0 4.195235 0.691295 -0.718543 18 1 0 4.307697 0.149535 -1.662348 19 1 0 4.838018 1.572615 -0.780384 20 1 0 4.588966 0.062118 0.079838 21 6 0 2.829387 -1.893933 0.820379 22 1 0 2.602066 -2.677341 1.549615 23 1 0 3.110513 -2.380489 -0.117047 24 1 0 3.714592 -1.379020 1.186897 25 6 0 1.676698 -0.774516 -1.838101 26 1 0 1.606224 -0.119524 -2.708274 27 1 0 2.579832 -1.377044 -1.962517 28 6 0 0.408426 -1.713657 -1.915694 29 1 0 -0.468318 -1.062383 -1.932142 30 1 0 0.444951 -2.319118 -2.822476 31 6 0 0.267176 -1.861263 0.577320 32 1 0 0.344764 -2.585204 1.394326 33 6 0 0.470090 -2.516820 -0.698649 34 6 0 0.878373 -3.923029 -0.785407 35 1 0 1.552248 -4.119713 -1.623032 36 1 0 1.261423 -4.330185 0.149759 37 1 0 -0.054057 -4.468269 -1.018956 38 6 0 -1.048464 -1.074436 0.714764 39 1 0 -1.095541 -0.686310 1.733247 40 1 0 -1.071095 -0.208120 0.050344 41 6 0 -2.293902 -1.935011 0.453169 42 1 0 -2.286862 -2.301192 -0.581126 43 1 0 -2.279657 -2.817368 1.104544 44 6 0 -3.547958 -1.123741 0.696162 45 6 0 -4.080653 -0.436738 -0.325857 46 1 0 -3.616049 -0.528390 -1.306752 47 6 0 -4.056083 -1.124153 2.108010 48 1 0 -4.464417 -2.107813 2.364329 49 1 0 -3.245728 -0.926098 2.817974 50 1 0 -4.833919 -0.382805 2.286486 51 6 0 -5.229974 0.503336 -0.273615 52 1 0 -5.925851 0.339439 -1.096585 53 1 0 -5.779206 0.466360 0.664799 54 17 0 -4.641876 2.207967 -0.464665 55 7 0 4.454308 5.053694 -0.549887 56 1 0 5.459879 5.039505 -0.428307 57 1 0 4.271324 5.569539 -1.404929 58 1 0 4.076928 5.610403 0.210687 59 1 0 3.409823 2.619687 0.942590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2824787 0.1392406 0.1114427 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.6737417950 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000129 0.000107 -0.000157 Rot= 1.000000 0.000068 -0.000030 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) = -1298.98505541 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17822942D+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 0.001040501 -0.000471101 0.000191834 2 6 -0.000573489 0.001030772 -0.000323571 3 6 -0.000042837 -0.000116772 -0.000033692 4 6 -0.000372556 0.000133896 0.000313300 5 6 -0.000957339 0.000846766 0.000231543 6 6 0.000173735 -0.000046228 -0.000126826 7 1 0.000362344 -0.000461384 0.000050740 8 1 0.000454734 -0.000312669 0.000004527 9 1 0.000057759 0.000288883 -0.000465081 10 1 0.000018803 -0.000167612 -0.000094736 11 1 0.000826109 -0.000548114 0.000054563 12 1 -0.000121669 0.000070767 0.000086129 13 6 0.001201186 0.000213867 0.000264278 14 1 -0.000511674 -0.000589991 -0.000187800 15 1 -0.000057685 0.000042739 -0.000004530 16 1 -0.000470289 0.000179989 -0.000018874 17 6 -0.000911312 0.000339528 -0.000325681 18 1 -0.000048238 -0.000113150 0.000119553 19 1 0.000192960 0.000363447 0.000031292 20 1 0.000049663 -0.000154412 0.000100797 21 6 -0.000106988 -0.000462772 -0.000281125 22 1 0.000034005 -0.000012484 0.000001945 23 1 -0.000044353 0.000225213 0.000299580 24 1 0.000122536 0.000086471 0.000042680 25 6 -0.000087331 -0.000174640 0.000108645 26 1 -0.000007736 -0.000008125 0.000104690 27 1 0.000027025 -0.000020259 -0.000023037 28 6 -0.000004426 -0.000002693 0.000053289 29 1 0.000052453 -0.000028897 -0.000014485 30 1 -0.000008241 0.000008296 0.000008884 31 6 -0.000054593 -0.000254257 -0.000047810 32 1 -0.000046842 0.000012676 -0.000081292 33 6 0.000149726 0.000483052 0.000121930 34 6 -0.000124164 -0.000283699 -0.000025782 35 1 0.000012401 -0.000085470 -0.000182076 36 1 0.000028433 0.000063452 -0.000043282 37 1 0.000176279 0.000090780 0.000143226 38 6 0.000288866 0.000023584 -0.000206608 39 1 -0.000067410 0.000188135 0.000264523 40 1 0.000019833 0.000110734 0.000012453 41 6 -0.000612756 -0.000055183 -0.000099839 42 1 0.000051052 0.000022901 -0.000016965 43 1 -0.000010489 -0.000009890 0.000017991 44 6 0.000321317 -0.000181208 0.000028758 45 6 0.000070582 -0.000195856 0.000083494 46 1 -0.000005427 0.000077116 -0.000009925 47 6 0.000177655 0.000327292 -0.000019160 48 1 -0.000010630 -0.000183061 0.000033963 49 1 -0.000169578 -0.000026479 -0.000076977 50 1 0.000011131 0.000020640 0.000029344 51 6 -0.000366307 -0.000154784 0.000333016 52 1 0.000132345 0.000032510 0.000018892 53 1 0.000126948 0.000170000 -0.000284987 54 17 -0.000420396 -0.000088913 -0.000059185 55 7 -0.001338220 0.000933115 0.000040708 56 1 0.001092192 -0.000028542 -0.000029369 57 1 0.000275850 -0.000364505 0.000648865 58 1 0.000201537 -0.000594985 -0.000729940 59 1 -0.000196986 -0.000188485 -0.000032800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338220 RMS 0.000326203 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 = 0.18540 NET REACTION COORDINATE UP TO THIS POINT = 67.80733 # 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 2.752947 1.156709 -0.488648 2 6 0 1.679491 0.011968 -0.536886 3 6 0 1.645973 -0.926280 0.692755 4 6 0 1.523964 -0.104692 1.983932 5 6 0 2.646083 0.936116 2.076389 6 6 0 2.619821 1.867002 0.872167 7 1 0 0.733122 0.567430 -0.505709 8 1 0 0.576586 0.440111 1.995113 9 1 0 1.531470 -0.769472 2.854789 10 1 0 2.498431 1.512233 2.995194 11 1 0 3.624072 0.455798 2.181683 12 1 0 1.672957 2.423882 0.880994 13 6 0 2.425777 2.190694 -1.578224 14 1 0 3.036039 3.084013 -1.415177 15 1 0 2.644642 1.820378 -2.584203 16 1 0 1.373386 2.493872 -1.544445 17 6 0 4.196962 0.690642 -0.718115 18 1 0 4.308306 0.146739 -1.660719 19 1 0 4.840938 1.571787 -0.780490 20 1 0 4.590850 0.060910 0.080257 21 6 0 2.829125 -1.894681 0.821504 22 1 0 2.600991 -2.678440 1.550083 23 1 0 3.111606 -2.379824 -0.115617 24 1 0 3.714064 -1.379915 1.189482 25 6 0 1.678410 -0.774159 -1.837756 26 1 0 1.608648 -0.119177 -2.707961 27 1 0 2.581321 -1.377186 -1.961687 28 6 0 0.409754 -1.712251 -1.915988 29 1 0 -0.466551 -1.060495 -1.933378 30 1 0 0.446468 -2.318025 -2.822554 31 6 0 0.266858 -1.859715 0.576442 32 1 0 0.343371 -2.583714 1.393326 33 6 0 0.470620 -2.514892 -0.698923 34 6 0 0.878119 -3.921860 -0.785483 35 1 0 1.550316 -4.119722 -1.624579 36 1 0 1.262727 -4.327792 0.149591 37 1 0 -0.054815 -4.467116 -1.016294 38 6 0 -1.048520 -1.072152 0.712793 39 1 0 -1.096599 -0.681904 1.731104 40 1 0 -1.071170 -0.206351 0.047603 41 6 0 -2.294337 -1.933663 0.451283 42 1 0 -2.286628 -2.298170 -0.583485 43 1 0 -2.278633 -2.816994 1.101587 44 6 0 -3.547955 -1.123739 0.696774 45 6 0 -4.083795 -0.437791 -0.324278 46 1 0 -3.621050 -0.528213 -1.306290 47 6 0 -4.054663 -1.123771 2.109199 48 1 0 -4.466029 -2.106149 2.365091 49 1 0 -3.243663 -0.929665 2.818339 50 1 0 -4.829293 -0.380094 2.289671 51 6 0 -5.235154 0.500106 -0.270844 52 1 0 -5.931025 0.334221 -1.093411 53 1 0 -5.783210 0.464453 0.667631 54 17 0 -4.650966 2.206238 -0.465454 55 7 0 4.463770 5.052895 -0.553955 56 1 0 5.470625 5.030264 -0.433135 57 1 0 4.284661 5.583718 -1.399673 58 1 0 4.088714 5.597242 0.214957 59 1 0 3.412179 2.618617 0.943312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2826473 0.1389824 0.1113081 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.3488348023 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000348 -0.000014 0.000072 Rot= 1.000000 0.000050 -0.000007 0.000038 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) = -1298.98508494 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17705411D+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 -0.000091738 -0.000020835 0.000020965 2 6 0.000162977 -0.000109293 0.000082785 3 6 0.000048492 0.000006568 -0.000191943 4 6 0.000100982 -0.000007675 -0.000024682 5 6 0.000096911 -0.000109105 -0.000004726 6 6 0.000042975 0.000021071 0.000053110 7 1 -0.000069376 0.000066778 0.000006141 8 1 -0.000103795 0.000066405 0.000020409 9 1 0.000005178 -0.000043511 0.000015737 10 1 0.000000787 0.000005954 -0.000010379 11 1 -0.000111593 0.000078611 -0.000028396 12 1 0.000028867 -0.000027856 -0.000008782 13 6 -0.000291852 -0.000022013 -0.000103037 14 1 0.000166517 0.000194594 0.000031400 15 1 0.000023165 -0.000008456 0.000009272 16 1 0.000132140 -0.000085366 0.000013330 17 6 0.000071385 -0.000106956 0.000085163 18 1 0.000007935 0.000045978 -0.000020123 19 1 -0.000036144 -0.000000559 -0.000031490 20 1 0.000028887 0.000016139 0.000039824 21 6 -0.000085312 0.000048128 -0.000037242 22 1 -0.000015209 -0.000006015 -0.000019003 23 1 -0.000004667 0.000018236 0.000012386 24 1 0.000043669 0.000020037 0.000027433 25 6 -0.000004934 0.000032625 0.000004837 26 1 0.000014658 -0.000035840 0.000038784 27 1 0.000002658 0.000003553 -0.000001184 28 6 -0.000029822 0.000034421 -0.000082260 29 1 0.000025817 -0.000010135 0.000007249 30 1 0.000002192 0.000018815 0.000007401 31 6 -0.000088704 0.000008558 0.000218146 32 1 -0.000046692 -0.000017530 0.000006521 33 6 0.000090585 -0.000069846 -0.000106652 34 6 0.000026592 -0.000023524 -0.000118934 35 1 -0.000086150 -0.000035236 0.000028219 36 1 0.000053388 0.000015514 -0.000072666 37 1 0.000094493 0.000095383 0.000139720 38 6 -0.000000530 0.000041715 0.000130064 39 1 0.000005967 -0.000074244 -0.000085743 40 1 0.000022365 0.000039348 -0.000022972 41 6 0.000009777 0.000016787 0.000142699 42 1 -0.000077863 -0.000010053 -0.000054049 43 1 0.000004055 0.000075478 -0.000034233 44 6 -0.000088498 0.000030423 -0.000048436 45 6 -0.000034025 -0.000006571 -0.000047244 46 1 -0.000017408 0.000021495 0.000075894 47 6 0.000147336 0.000038331 -0.000241954 48 1 -0.000066573 -0.000268690 0.000028978 49 1 0.000233387 0.000068690 0.000206347 50 1 -0.000185618 0.000187486 -0.000019691 51 6 -0.000004826 0.000030431 -0.000116173 52 1 0.000069253 -0.000017686 0.000080979 53 1 -0.000033072 0.000032397 0.000049131 54 17 -0.000403117 -0.000204295 -0.000028098 55 7 0.000351343 -0.000081679 -0.000245141 56 1 -0.000148864 0.000054303 0.000008821 57 1 0.000052567 -0.000082682 0.000067701 58 1 -0.000035374 0.000034719 0.000112275 59 1 -0.000005548 0.000016677 0.000033512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403117 RMS 0.000091648 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 = 0.16694 NET REACTION COORDINATE UP TO THIS POINT = 67.97427 # 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 2.753282 1.157797 -0.488717 2 6 0 1.679952 0.012786 -0.536815 3 6 0 1.645774 -0.924774 0.692323 4 6 0 1.524169 -0.103326 1.983691 5 6 0 2.647138 0.936421 2.076301 6 6 0 2.621505 1.867993 0.872480 7 1 0 0.733806 0.570190 -0.506274 8 1 0 0.576835 0.443451 1.994878 9 1 0 1.530611 -0.768719 2.854686 10 1 0 2.499491 1.513248 2.994809 11 1 0 3.624144 0.456871 2.181719 12 1 0 1.675419 2.425773 0.881047 13 6 0 2.427108 2.192323 -1.578728 14 1 0 3.039359 3.085916 -1.415806 15 1 0 2.646829 1.820889 -2.584119 16 1 0 1.375563 2.495064 -1.545370 17 6 0 4.197933 0.689947 -0.716616 18 1 0 4.309543 0.144564 -1.658417 19 1 0 4.841629 1.570666 -0.782323 20 1 0 4.591727 0.063587 0.084033 21 6 0 2.828755 -1.892873 0.821005 22 1 0 2.599794 -2.677582 1.548289 23 1 0 3.111816 -2.377190 -0.116631 24 1 0 3.713527 -1.378795 1.190327 25 6 0 1.678545 -0.773101 -1.837868 26 1 0 1.609392 -0.118348 -2.708124 27 1 0 2.581146 -1.376607 -1.961589 28 6 0 0.409509 -1.711190 -1.916618 29 1 0 -0.466596 -1.059210 -1.933931 30 1 0 0.446625 -2.316673 -2.823239 31 6 0 0.267052 -1.858644 0.576339 32 1 0 0.343063 -2.582546 1.393452 33 6 0 0.470417 -2.514234 -0.699470 34 6 0 0.877714 -3.920980 -0.785845 35 1 0 1.545903 -4.121197 -1.627411 36 1 0 1.266565 -4.325577 0.148196 37 1 0 -0.056875 -4.466184 -1.010540 38 6 0 -1.048301 -1.070818 0.712670 39 1 0 -1.096209 -0.681503 1.730667 40 1 0 -1.070630 -0.204966 0.047387 41 6 0 -2.293905 -1.932040 0.451763 42 1 0 -2.288035 -2.297700 -0.582898 43 1 0 -2.277838 -2.814329 1.102608 44 6 0 -3.548376 -1.123251 0.697119 45 6 0 -4.086267 -0.439067 -0.323890 46 1 0 -3.624040 -0.529674 -1.306005 47 6 0 -4.051921 -1.122943 2.110437 48 1 0 -4.440204 -2.113597 2.375496 49 1 0 -3.242862 -0.903488 2.816798 50 1 0 -4.844153 -0.395099 2.285918 51 6 0 -5.238810 0.497159 -0.270048 52 1 0 -5.935792 0.328899 -1.091462 53 1 0 -5.786061 0.460509 0.669459 54 17 0 -4.657941 2.203352 -0.466611 55 7 0 4.475289 5.048198 -0.555124 56 1 0 5.480025 5.010181 -0.429300 57 1 0 4.306634 5.604067 -1.387415 58 1 0 4.103482 5.577155 0.227045 59 1 0 3.414807 2.618749 0.944519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2829271 0.1387778 0.1112279 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2114.1636876705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000351 0.000044 0.000210 Rot= 1.000000 0.000005 0.000001 0.000031 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98508824 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17586936D+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 0.000629242 -0.000125898 0.000077408 2 6 -0.000414323 0.000624329 -0.000203149 3 6 -0.000047906 -0.000119863 0.000073228 4 6 -0.000374642 0.000142795 0.000147766 5 6 -0.000601159 0.000483841 0.000067510 6 6 0.000010767 -0.000113717 -0.000095005 7 1 0.000215932 -0.000308393 0.000026791 8 1 0.000379336 -0.000306429 0.000001179 9 1 0.000011171 0.000173301 -0.000213451 10 1 0.000002388 -0.000088222 -0.000019078 11 1 0.000527589 -0.000326694 0.000040092 12 1 -0.000089593 0.000049426 0.000086181 13 6 0.000903566 0.000032369 0.000183838 14 1 -0.000365747 -0.000417158 -0.000082571 15 1 -0.000029217 0.000050055 -0.000023924 16 1 -0.000394816 0.000163825 0.000006434 17 6 -0.000410603 0.000279689 -0.000304808 18 1 -0.000019847 -0.000106303 0.000119174 19 1 0.000088352 0.000211630 0.000041913 20 1 0.000058630 -0.000178672 0.000072513 21 6 0.000046137 -0.000207510 -0.000128146 22 1 0.000024630 -0.000007529 0.000008908 23 1 -0.000017273 0.000087474 0.000138257 24 1 0.000033457 0.000010240 0.000012167 25 6 -0.000002382 -0.000111909 0.000085772 26 1 -0.000015589 0.000036616 -0.000006838 27 1 0.000018607 0.000006308 -0.000011230 28 6 0.000062051 0.000033415 0.000175249 29 1 0.000007528 -0.000019847 0.000009537 30 1 -0.000017688 -0.000013211 -0.000039380 31 6 -0.000131544 0.000012825 -0.000042576 32 1 0.000015931 0.000000812 -0.000050374 33 6 0.000109751 0.000338758 -0.000052813 34 6 0.000009079 -0.000212719 -0.000002466 35 1 -0.000084761 0.000017758 -0.000042066 36 1 -0.000013990 0.000045664 -0.000091956 37 1 0.000138176 0.000084691 0.000133982 38 6 0.000134151 -0.000031350 -0.000327017 39 1 0.000019785 0.000139458 0.000263802 40 1 0.000027272 0.000011744 0.000042982 41 6 -0.000252234 0.000071456 -0.000305301 42 1 0.000097430 0.000062327 0.000085471 43 1 0.000006185 -0.000222822 0.000123834 44 6 0.000105045 -0.000092473 0.000170452 45 6 -0.000003359 -0.000035419 -0.000030628 46 1 -0.000013809 0.000020017 -0.000010582 47 6 -0.000134246 0.000123705 0.000518121 48 1 0.000187774 0.000506718 -0.000106380 49 1 -0.000533134 -0.000140796 -0.000358663 50 1 0.000432779 -0.000371410 -0.000005723 51 6 -0.000431843 -0.000208340 0.000088984 52 1 0.000170650 0.000032352 0.000141316 53 1 0.000145210 0.000121211 -0.000243086 54 17 -0.000357558 -0.000023107 -0.000032785 55 7 -0.000838199 0.000565221 0.000081874 56 1 0.000815534 0.000010772 -0.000073256 57 1 0.000153470 -0.000394666 0.000420448 58 1 0.000076628 -0.000276236 -0.000469882 59 1 -0.000068768 -0.000090113 -0.000072047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903566 RMS 0.000234225 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 = 0.18701 NET REACTION COORDINATE UP TO THIS POINT = 68.16128 # 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 2.756026 1.157488 -0.488083 2 6 0 1.681398 0.014164 -0.537164 3 6 0 1.646151 -0.923986 0.692089 4 6 0 1.523865 -0.102609 1.983306 5 6 0 2.646732 0.937064 2.076942 6 6 0 2.622728 1.867825 0.872749 7 1 0 0.735758 0.570739 -0.506607 8 1 0 0.576965 0.442928 1.993510 9 1 0 1.529962 -0.767243 2.854244 10 1 0 2.499238 1.513516 2.995598 11 1 0 3.623958 0.455686 2.183220 12 1 0 1.676782 2.426097 0.880579 13 6 0 2.431220 2.191735 -1.578242 14 1 0 3.043148 3.084382 -1.414801 15 1 0 2.650986 1.820901 -2.583854 16 1 0 1.379448 2.496145 -1.545683 17 6 0 4.199539 0.689808 -0.716195 18 1 0 4.310588 0.144491 -1.658010 19 1 0 4.844172 1.570343 -0.779660 20 1 0 4.592744 0.060733 0.083280 21 6 0 2.829010 -1.892412 0.821524 22 1 0 2.599161 -2.677792 1.547946 23 1 0 3.113388 -2.375645 -0.116035 24 1 0 3.713299 -1.378705 1.192703 25 6 0 1.680191 -0.772027 -1.837933 26 1 0 1.611466 -0.117222 -2.708240 27 1 0 2.582558 -1.375901 -1.961419 28 6 0 0.410650 -1.709005 -1.916767 29 1 0 -0.465051 -1.056458 -1.933895 30 1 0 0.447050 -2.314387 -2.823543 31 6 0 0.267249 -1.856342 0.575502 32 1 0 0.342600 -2.580963 1.392015 33 6 0 0.470862 -2.511840 -0.699952 34 6 0 0.877531 -3.918981 -0.786421 35 1 0 1.546332 -4.118884 -1.627576 36 1 0 1.265174 -4.324105 0.147824 37 1 0 -0.056927 -4.463683 -1.012435 38 6 0 -1.047854 -1.068514 0.711921 39 1 0 -1.095618 -0.678887 1.730222 40 1 0 -1.070178 -0.202702 0.046851 41 6 0 -2.293428 -1.930323 0.451031 42 1 0 -2.286783 -2.293687 -0.584134 43 1 0 -2.275674 -2.814403 1.100384 44 6 0 -3.548593 -1.123028 0.698483 45 6 0 -4.089522 -0.440927 -0.322503 46 1 0 -3.628822 -0.531909 -1.305297 47 6 0 -4.050917 -1.121893 2.112277 48 1 0 -4.443226 -2.110739 2.376030 49 1 0 -3.241300 -0.906941 2.818264 50 1 0 -4.839386 -0.391092 2.289161 51 6 0 -5.244074 0.493214 -0.268614 52 1 0 -5.940332 0.323062 -1.089396 53 1 0 -5.790375 0.458667 0.670709 54 17 0 -4.666779 2.200938 -0.467507 55 7 0 4.487022 5.043613 -0.555335 56 1 0 5.494743 5.010625 -0.442025 57 1 0 4.307802 5.583562 -1.394423 58 1 0 4.123012 5.583924 0.221420 59 1 0 3.416254 2.618206 0.944778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832472 0.1385200 0.1111187 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.9980020989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000328 0.000032 -0.000091 Rot= 1.000000 0.000082 -0.000019 0.000034 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) = -1298.98511217 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17771942D+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 -0.000071579 0.000037595 0.000037304 2 6 0.000097930 -0.000083526 0.000014634 3 6 0.000134694 -0.000023956 0.000033941 4 6 0.000075836 0.000078416 0.000021581 5 6 0.000087049 -0.000084913 0.000036637 6 6 0.000108692 0.000111453 -0.000038819 7 1 -0.000142155 0.000087018 -0.000000252 8 1 -0.000128717 0.000103310 0.000044183 9 1 -0.000001120 -0.000089801 0.000008404 10 1 -0.000042582 -0.000016323 -0.000025015 11 1 -0.000030207 0.000057433 -0.000032170 12 1 -0.000023156 0.000003885 0.000016769 13 6 0.000074296 0.000122723 -0.000016025 14 1 -0.000012881 -0.000010402 -0.000010187 15 1 -0.000001515 -0.000011797 0.000019055 16 1 -0.000030322 -0.000016405 0.000013798 17 6 0.000178015 -0.000214704 0.000124224 18 1 0.000039778 0.000042934 -0.000024661 19 1 -0.000008297 0.000009411 -0.000028314 20 1 -0.000021643 0.000091023 -0.000050862 21 6 -0.000030671 -0.000138675 0.000004079 22 1 0.000013860 0.000030040 -0.000044929 23 1 0.000009748 0.000005181 0.000030997 24 1 -0.000006156 0.000009628 -0.000011656 25 6 -0.000004117 0.000006811 -0.000005631 26 1 0.000002862 0.000007221 -0.000007436 27 1 0.000014167 -0.000009178 -0.000004838 28 6 -0.000043991 0.000073189 -0.000081829 29 1 0.000021323 0.000002029 -0.000010831 30 1 0.000001019 -0.000002486 -0.000014018 31 6 -0.000131452 -0.000187461 0.000136228 32 1 0.000010882 0.000038075 0.000023140 33 6 0.000115275 -0.000007152 -0.000115711 34 6 -0.000002153 -0.000060864 -0.000024485 35 1 -0.000058688 -0.000002767 -0.000019812 36 1 0.000023584 0.000032064 -0.000076723 37 1 0.000089229 0.000078030 0.000132298 38 6 -0.000024756 -0.000010996 0.000059847 39 1 0.000011317 0.000019493 0.000033818 40 1 -0.000021433 0.000089040 -0.000044384 41 6 -0.000085231 0.000009117 0.000085116 42 1 -0.000050661 -0.000036503 -0.000060650 43 1 -0.000029278 0.000097648 -0.000051536 44 6 0.000053494 0.000022261 -0.000070540 45 6 -0.000050243 0.000007017 0.000067262 46 1 -0.000015851 0.000017711 -0.000003631 47 6 -0.000024751 0.000014826 0.000159929 48 1 0.000066224 0.000198372 0.000009110 49 1 -0.000156025 -0.000064380 -0.000115672 50 1 0.000144524 -0.000137685 -0.000020868 51 6 0.000237370 0.000076091 0.000001052 52 1 -0.000138722 -0.000056349 -0.000126905 53 1 -0.000077757 -0.000107849 0.000154097 54 17 -0.000322043 -0.000120218 -0.000081205 55 7 0.000898070 -0.000505608 0.000122698 56 1 -0.000369271 0.000007697 0.000023709 57 1 -0.000173682 0.000242337 -0.000389171 58 1 -0.000143219 0.000171688 0.000191854 59 1 -0.000034914 -0.000000769 0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898070 RMS 0.000119359 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 = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 68.33657 # 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 2.757890 1.158594 -0.486741 2 6 0 1.682159 0.015533 -0.536549 3 6 0 1.646430 -0.922961 0.692613 4 6 0 1.524328 -0.100979 1.983780 5 6 0 2.648263 0.937823 2.078156 6 6 0 2.625686 1.869302 0.874043 7 1 0 0.736670 0.573945 -0.506297 8 1 0 0.577568 0.446663 1.994198 9 1 0 1.529471 -0.766922 2.854178 10 1 0 2.499142 1.514666 2.996180 11 1 0 3.624851 0.456736 2.185594 12 1 0 1.680219 2.428471 0.881679 13 6 0 2.434729 2.193949 -1.576831 14 1 0 3.049867 3.084528 -1.414157 15 1 0 2.652378 1.821809 -2.582404 16 1 0 1.384157 2.501140 -1.542977 17 6 0 4.201990 0.689089 -0.713357 18 1 0 4.314928 0.146009 -1.656303 19 1 0 4.847082 1.569264 -0.775264 20 1 0 4.593353 0.060371 0.086340 21 6 0 2.827603 -1.893373 0.822188 22 1 0 2.596151 -2.678644 1.547897 23 1 0 3.112193 -2.376244 -0.115251 24 1 0 3.712349 -1.380722 1.194190 25 6 0 1.680269 -0.770065 -1.837885 26 1 0 1.612325 -0.114646 -2.707693 27 1 0 2.582359 -1.374450 -1.961644 28 6 0 0.410383 -1.706422 -1.917700 29 1 0 -0.464993 -1.053551 -1.934752 30 1 0 0.447107 -2.311232 -2.824747 31 6 0 0.266213 -1.856471 0.575103 32 1 0 0.341949 -2.580500 1.392021 33 6 0 0.470438 -2.510486 -0.701102 34 6 0 0.877064 -3.917484 -0.788624 35 1 0 1.546805 -4.117029 -1.629392 36 1 0 1.263375 -4.323531 0.145838 37 1 0 -0.057225 -4.461631 -1.016383 38 6 0 -1.048918 -1.068245 0.711438 39 1 0 -1.096865 -0.677954 1.729442 40 1 0 -1.071857 -0.202416 0.045735 41 6 0 -2.294566 -1.930254 0.450738 42 1 0 -2.289316 -2.295334 -0.584254 43 1 0 -2.277605 -2.812672 1.101198 44 6 0 -3.548344 -1.122662 0.698067 45 6 0 -4.091534 -0.442268 -0.322459 46 1 0 -3.633228 -0.533560 -1.306442 47 6 0 -4.048383 -1.120438 2.112937 48 1 0 -4.464232 -2.100432 2.370353 49 1 0 -3.233477 -0.931566 2.818686 50 1 0 -4.817883 -0.372467 2.297308 51 6 0 -5.247108 0.490013 -0.265361 52 1 0 -5.948443 0.316361 -1.082728 53 1 0 -5.789587 0.452437 0.677260 54 17 0 -4.674049 2.197838 -0.469056 55 7 0 4.497661 5.039313 -0.558628 56 1 0 5.505697 5.014516 -0.456592 57 1 0 4.303161 5.568703 -1.404076 58 1 0 4.139962 5.588555 0.216567 59 1 0 3.419525 2.619069 0.946630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2834679 0.1382973 0.1110217 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.5985290094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000219 0.000103 0.000005 Rot= 1.000000 0.000049 -0.000025 0.000028 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) = -1298.98511264 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17339967D+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 0.000362591 -0.000066542 -0.000066332 2 6 -0.000175840 0.000282764 -0.000007490 3 6 -0.000228329 0.000027116 -0.000137251 4 6 -0.000310087 -0.000033926 0.000059158 5 6 -0.000357245 0.000192144 -0.000107288 6 6 -0.000208453 -0.000217002 0.000029618 7 1 0.000206710 -0.000259615 0.000077030 8 1 0.000321043 -0.000316843 -0.000022214 9 1 -0.000010821 0.000185146 -0.000068897 10 1 0.000030045 -0.000019028 0.000078885 11 1 0.000263766 -0.000151213 -0.000001438 12 1 -0.000024366 -0.000023775 0.000058788 13 6 0.000378909 -0.000247807 0.000062127 14 1 -0.000061474 -0.000047565 0.000016466 15 1 -0.000014009 0.000036914 -0.000019087 16 1 -0.000219196 0.000044926 0.000010378 17 6 -0.000306920 0.000376790 -0.000329663 18 1 -0.000066037 -0.000125557 0.000098394 19 1 0.000022760 0.000132525 0.000039157 20 1 0.000103613 -0.000277582 0.000179269 21 6 0.000155706 0.000279390 0.000092815 22 1 0.000007250 -0.000043927 0.000045980 23 1 0.000003765 -0.000038407 -0.000098432 24 1 -0.000045524 -0.000063259 -0.000007591 25 6 0.000135216 -0.000007374 0.000087053 26 1 -0.000014663 0.000031915 -0.000051822 27 1 -0.000002071 0.000027728 0.000010146 28 6 0.000076228 0.000020785 0.000238603 29 1 -0.000028712 -0.000018170 0.000013437 30 1 -0.000015807 -0.000034574 -0.000051644 31 6 -0.000038501 0.000358327 -0.000005043 32 1 -0.000008104 -0.000062065 -0.000067666 33 6 0.000014166 0.000181774 -0.000057596 34 6 0.000111299 -0.000133991 -0.000088808 35 1 -0.000124711 0.000044523 0.000090702 36 1 0.000026988 0.000025250 -0.000135814 37 1 0.000056506 0.000050569 0.000135486 38 6 0.000037660 0.000057725 -0.000304880 39 1 0.000028861 0.000004886 0.000073698 40 1 0.000072068 -0.000128645 0.000107870 41 6 0.000130312 0.000045928 -0.000363677 42 1 0.000129591 0.000095682 0.000168667 43 1 0.000048272 -0.000322098 0.000158480 44 6 -0.000160432 0.000028390 0.000332537 45 6 -0.000058804 0.000112226 -0.000218565 46 1 -0.000014675 0.000002003 0.000069844 47 6 -0.000047174 0.000115204 -0.000274846 48 1 -0.000099349 -0.000342461 0.000026303 49 1 0.000334769 0.000118531 0.000226973 50 1 -0.000220475 0.000215071 0.000013183 51 6 -0.000804480 -0.000365906 0.000045934 52 1 0.000454425 0.000134393 0.000382079 53 1 0.000248054 0.000225895 -0.000412472 54 17 -0.000394210 -0.000050705 -0.000028257 55 7 -0.001022948 0.001225259 -0.000714604 56 1 0.000657784 -0.000007509 -0.000094834 57 1 0.000434590 -0.000829226 0.001467380 58 1 0.000148728 -0.000449490 -0.000716275 59 1 0.000081739 0.000004485 -0.000043950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467380 RMS 0.000265679 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 = 0.18621 NET REACTION COORDINATE UP TO THIS POINT = 68.52278 # 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 2.759254 1.157874 -0.486381 2 6 0 1.683362 0.016137 -0.536543 3 6 0 1.646078 -0.922008 0.692663 4 6 0 1.522464 -0.101026 1.983787 5 6 0 2.646321 0.937499 2.078519 6 6 0 2.625089 1.868283 0.874293 7 1 0 0.738330 0.573298 -0.506393 8 1 0 0.576056 0.445233 1.992558 9 1 0 1.526729 -0.765133 2.855017 10 1 0 2.498252 1.514199 2.996953 11 1 0 3.622868 0.455099 2.186207 12 1 0 1.679945 2.427793 0.881099 13 6 0 2.437285 2.192682 -1.576567 14 1 0 3.051429 3.083503 -1.412262 15 1 0 2.656230 1.821823 -2.582204 16 1 0 1.386190 2.500003 -1.544340 17 6 0 4.202604 0.688521 -0.712502 18 1 0 4.314468 0.143285 -1.654256 19 1 0 4.848466 1.568585 -0.774314 20 1 0 4.593762 0.058340 0.087559 21 6 0 2.828475 -1.890627 0.823503 22 1 0 2.597087 -2.676147 1.549278 23 1 0 3.113644 -2.374084 -0.113947 24 1 0 3.712371 -1.377958 1.196453 25 6 0 1.682512 -0.769201 -1.837870 26 1 0 1.614867 -0.113666 -2.707816 27 1 0 2.584444 -1.373718 -1.961079 28 6 0 0.412010 -1.704944 -1.918244 29 1 0 -0.463027 -1.051544 -1.935900 30 1 0 0.448642 -2.310053 -2.825304 31 6 0 0.267340 -1.853404 0.573783 32 1 0 0.341985 -2.578692 1.389833 33 6 0 0.471198 -2.508433 -0.701921 34 6 0 0.877636 -3.915507 -0.788777 35 1 0 1.545278 -4.115155 -1.630571 36 1 0 1.265834 -4.321180 0.145029 37 1 0 -0.057395 -4.459536 -1.013923 38 6 0 -1.048031 -1.065797 0.709705 39 1 0 -1.096133 -0.676003 1.727937 40 1 0 -1.070383 -0.200137 0.044630 41 6 0 -2.292980 -1.928303 0.448670 42 1 0 -2.286557 -2.289751 -0.587005 43 1 0 -2.273823 -2.813622 1.096475 44 6 0 -3.548545 -1.122548 0.699387 45 6 0 -4.094691 -0.443211 -0.320451 46 1 0 -3.637996 -0.534098 -1.305001 47 6 0 -4.046805 -1.121132 2.114882 48 1 0 -4.474949 -2.097309 2.367879 49 1 0 -3.227774 -0.945704 2.820341 50 1 0 -4.806538 -0.363833 2.303786 51 6 0 -5.252205 0.486761 -0.262376 52 1 0 -5.952598 0.312137 -1.078282 53 1 0 -5.792193 0.452779 0.680443 54 17 0 -4.682101 2.196030 -0.470088 55 7 0 4.509934 5.036089 -0.560713 56 1 0 5.519803 5.006472 -0.463169 57 1 0 4.316951 5.564253 -1.403322 58 1 0 4.157565 5.586116 0.214342 59 1 0 3.419969 2.617513 0.947183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2837705 0.1380767 0.1109312 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.6315803992 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000373 -0.000002 0.000027 Rot= 1.000000 0.000045 -0.000009 0.000039 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) = -1298.98512844 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17413156D+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 -0.000063654 0.000026700 0.000130161 2 6 0.000209747 -0.000109064 -0.000010196 3 6 0.000148395 -0.000099018 -0.000077690 4 6 0.000145784 0.000249157 -0.000063042 5 6 0.000075541 -0.000032153 0.000132938 6 6 0.000296578 0.000211974 -0.000004653 7 1 -0.000263292 0.000213325 -0.000028395 8 1 -0.000159475 0.000162286 0.000051018 9 1 0.000016358 -0.000180266 0.000007606 10 1 -0.000028650 -0.000006395 -0.000041383 11 1 -0.000028320 0.000056278 -0.000027887 12 1 -0.000048739 0.000035351 0.000001146 13 6 -0.000092333 0.000228956 0.000023543 14 1 0.000020404 0.000031918 -0.000053349 15 1 0.000057889 -0.000044046 -0.000041963 16 1 0.000051698 -0.000066540 0.000028526 17 6 0.000306819 -0.000221156 0.000290567 18 1 0.000048511 0.000062243 -0.000043806 19 1 -0.000102389 -0.000136335 -0.000032466 20 1 -0.000090142 0.000249210 -0.000222189 21 6 -0.000143542 -0.000431064 -0.000132138 22 1 0.000006542 0.000004091 -0.000036507 23 1 0.000021765 0.000090380 0.000145887 24 1 0.000079925 0.000088408 -0.000020151 25 6 -0.000074863 -0.000026043 0.000046168 26 1 0.000009565 -0.000033742 0.000041488 27 1 0.000028056 -0.000030141 -0.000008949 28 6 -0.000013623 0.000006143 -0.000198640 29 1 0.000019723 -0.000006667 0.000016215 30 1 -0.000003234 0.000047525 0.000018219 31 6 -0.000194750 -0.000304151 0.000211913 32 1 -0.000032062 0.000049669 0.000011686 33 6 0.000186051 0.000070787 -0.000039005 34 6 -0.000116796 -0.000040182 0.000039657 35 1 0.000049462 -0.000074756 -0.000128113 36 1 0.000022227 0.000064541 -0.000084514 37 1 0.000077908 0.000030560 0.000118024 38 6 0.000045830 -0.000077347 0.000171477 39 1 0.000003378 0.000023380 0.000042086 40 1 -0.000040658 0.000149308 -0.000100349 41 6 -0.000165099 -0.000009829 0.000189354 42 1 -0.000125820 -0.000069101 -0.000145685 43 1 -0.000020645 0.000135567 -0.000058596 44 6 0.000223519 -0.000123883 -0.000067518 45 6 -0.000116833 0.000048163 0.000037249 46 1 0.000026021 0.000008986 -0.000037049 47 6 0.000210171 0.000162408 -0.000002776 48 1 0.000010406 -0.000164129 0.000051946 49 1 -0.000066415 0.000006426 -0.000000216 50 1 -0.000093626 0.000041380 -0.000037286 51 6 0.000451893 0.000262692 0.000045607 52 1 -0.000291744 -0.000137160 -0.000249389 53 1 -0.000168458 -0.000101642 0.000228874 54 17 -0.000342675 -0.000134562 -0.000057207 55 7 0.001457636 -0.000898055 0.000493101 56 1 -0.000708285 -0.000039300 0.000059733 57 1 -0.000341826 0.000626297 -0.000951411 58 1 -0.000200923 0.000233279 0.000341340 59 1 -0.000168930 -0.000080663 0.000026989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457636 RMS 0.000213671 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 = 0.17369 NET REACTION COORDINATE UP TO THIS POINT = 68.69647 # 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 2.760722 1.159435 -0.485287 2 6 0 1.684097 0.017645 -0.536576 3 6 0 1.646261 -0.921070 0.692445 4 6 0 1.522475 -0.098860 1.983365 5 6 0 2.646680 0.939112 2.079673 6 6 0 2.626743 1.870130 0.875300 7 1 0 0.739022 0.576458 -0.507134 8 1 0 0.576138 0.448625 1.992050 9 1 0 1.525862 -0.764578 2.853925 10 1 0 2.497495 1.515533 2.997859 11 1 0 3.622870 0.456471 2.188266 12 1 0 1.682093 2.430749 0.881644 13 6 0 2.440240 2.194246 -1.576598 14 1 0 3.053739 3.085347 -1.412731 15 1 0 2.662573 1.822140 -2.581314 16 1 0 1.388923 2.499971 -1.546909 17 6 0 4.204109 0.688821 -0.710301 18 1 0 4.316084 0.140337 -1.650202 19 1 0 4.849237 1.568427 -0.776515 20 1 0 4.595647 0.063336 0.091852 21 6 0 2.827541 -1.891518 0.823749 22 1 0 2.595380 -2.677240 1.548823 23 1 0 3.114349 -2.373438 -0.113313 24 1 0 3.711501 -1.378476 1.197514 25 6 0 1.683027 -0.768066 -1.837730 26 1 0 1.616509 -0.112686 -2.707669 27 1 0 2.584730 -1.373147 -1.960485 28 6 0 0.412220 -1.703046 -1.918831 29 1 0 -0.462392 -1.049131 -1.935422 30 1 0 0.448507 -2.306988 -2.826364 31 6 0 0.266536 -1.853619 0.573379 32 1 0 0.340979 -2.578417 1.389710 33 6 0 0.471463 -2.507281 -0.702708 34 6 0 0.877668 -3.914481 -0.789997 35 1 0 1.542564 -4.116145 -1.634130 36 1 0 1.268659 -4.318557 0.143347 37 1 0 -0.058223 -4.458901 -1.010550 38 6 0 -1.048441 -1.065296 0.708969 39 1 0 -1.096994 -0.674590 1.727013 40 1 0 -1.071002 -0.199506 0.043165 41 6 0 -2.293717 -1.927743 0.447640 42 1 0 -2.288753 -2.288855 -0.588493 43 1 0 -2.274239 -2.812848 1.095047 44 6 0 -3.548223 -1.122592 0.699609 45 6 0 -4.097350 -0.444436 -0.319511 46 1 0 -3.642559 -0.535098 -1.305123 47 6 0 -4.044330 -1.120728 2.115955 48 1 0 -4.466351 -2.098980 2.371671 49 1 0 -3.226115 -0.939612 2.820186 50 1 0 -4.808140 -0.367450 2.304226 51 6 0 -5.255929 0.483925 -0.259499 52 1 0 -5.960217 0.304686 -1.073118 53 1 0 -5.793961 0.448323 0.685456 54 17 0 -4.690163 2.193366 -0.471325 55 7 0 4.523280 5.031481 -0.564142 56 1 0 5.531389 4.990364 -0.465828 57 1 0 4.332829 5.579481 -1.397961 58 1 0 4.175669 5.571171 0.221756 59 1 0 3.421568 2.618455 0.948914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2839898 0.1378341 0.1108167 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.2074282059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000320 0.000036 0.000138 Rot= 1.000000 0.000015 -0.000004 0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98514402 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17146356D+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 0.000068488 -0.000051145 -0.000105587 2 6 -0.000120656 0.000070345 0.000089876 3 6 -0.000062944 0.000013776 -0.000027530 4 6 -0.000129675 -0.000224631 0.000117940 5 6 -0.000017103 -0.000089452 -0.000148518 6 6 -0.000158896 -0.000082505 0.000007252 7 1 0.000129543 -0.000179717 0.000054685 8 1 0.000094768 -0.000129330 -0.000010815 9 1 -0.000013959 0.000147286 -0.000071922 10 1 -0.000026979 0.000057066 0.000065848 11 1 0.000043023 0.000016388 -0.000030824 12 1 -0.000009586 -0.000047562 0.000016191 13 6 0.000144679 -0.000297709 -0.000046969 14 1 0.000076485 0.000157240 0.000077846 15 1 -0.000090390 0.000026782 0.000061707 16 1 -0.000098185 0.000040945 -0.000004221 17 6 -0.000146939 0.000077179 -0.000224644 18 1 -0.000011266 -0.000002809 0.000025989 19 1 0.000122172 0.000180356 -0.000007503 20 1 0.000117353 -0.000237873 0.000251876 21 6 0.000184999 0.000459500 0.000200156 22 1 -0.000016721 -0.000015534 0.000009970 23 1 -0.000012251 -0.000118339 -0.000191795 24 1 -0.000130923 -0.000119519 -0.000030663 25 6 0.000124437 0.000054226 0.000021448 26 1 -0.000009299 0.000038209 -0.000068410 27 1 0.000002661 -0.000004894 0.000003254 28 6 -0.000002991 0.000148442 0.000177937 29 1 -0.000015074 -0.000014019 -0.000024900 30 1 0.000001816 -0.000091926 -0.000073251 31 6 -0.000065792 0.000304977 0.000091402 32 1 0.000014289 -0.000037409 -0.000006434 33 6 0.000027537 -0.000050491 -0.000182192 34 6 0.000102761 -0.000086505 -0.000156476 35 1 -0.000141391 0.000063706 0.000168255 36 1 0.000051504 -0.000008058 -0.000105466 37 1 0.000048862 0.000063287 0.000120493 38 6 -0.000077224 0.000130123 -0.000126780 39 1 0.000042352 -0.000082424 -0.000049622 40 1 0.000044296 -0.000137042 0.000114010 41 6 0.000193370 0.000014089 -0.000082350 42 1 0.000019640 0.000009899 0.000051322 43 1 -0.000005110 -0.000110715 0.000060803 44 6 -0.000297357 0.000134230 0.000060576 45 6 0.000073195 0.000029272 -0.000042894 46 1 0.000002827 -0.000015528 0.000049093 47 6 -0.000043156 -0.000009061 -0.000148787 48 1 -0.000030556 -0.000094384 0.000007912 49 1 0.000218730 0.000102242 0.000142274 50 1 -0.000098578 0.000037155 -0.000011991 51 6 -0.000694945 -0.000263372 -0.000077513 52 1 0.000427658 0.000184947 0.000380215 53 1 0.000185362 0.000113892 -0.000260700 54 17 -0.000393867 -0.000115121 -0.000058826 55 7 -0.000760132 0.000920322 -0.000473988 56 1 0.000423430 0.000067751 -0.000187633 57 1 0.000452854 -0.000765622 0.000972369 58 1 0.000077261 -0.000312526 -0.000354219 59 1 0.000165593 0.000131589 -0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972369 RMS 0.000198310 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 = 0.17931 NET REACTION COORDINATE UP TO THIS POINT = 68.87578 # 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 2.762221 1.159347 -0.485984 2 6 0 1.684453 0.018268 -0.536488 3 6 0 1.645837 -0.920227 0.692572 4 6 0 1.521456 -0.098546 1.983346 5 6 0 2.646300 0.939182 2.078791 6 6 0 2.627691 1.870413 0.874370 7 1 0 0.739960 0.576151 -0.507129 8 1 0 0.575474 0.448517 1.991184 9 1 0 1.524405 -0.762512 2.854439 10 1 0 2.497145 1.516712 2.996693 11 1 0 3.622176 0.456405 2.187815 12 1 0 1.683670 2.431739 0.880310 13 6 0 2.442908 2.194087 -1.577191 14 1 0 3.056432 3.085882 -1.411980 15 1 0 2.664834 1.822769 -2.581876 16 1 0 1.391156 2.500820 -1.548701 17 6 0 4.205879 0.687851 -0.709199 18 1 0 4.318559 0.135689 -1.646661 19 1 0 4.852541 1.567210 -0.778227 20 1 0 4.596380 0.064085 0.096630 21 6 0 2.827567 -1.889448 0.823919 22 1 0 2.594329 -2.675784 1.548288 23 1 0 3.113582 -2.372227 -0.114046 24 1 0 3.711044 -1.377815 1.198696 25 6 0 1.683768 -0.766976 -1.838059 26 1 0 1.617277 -0.111247 -2.707986 27 1 0 2.585054 -1.372516 -1.960969 28 6 0 0.412421 -1.701622 -1.919383 29 1 0 -0.462051 -1.047515 -1.936980 30 1 0 0.449027 -2.306361 -2.826904 31 6 0 0.266762 -1.851495 0.572480 32 1 0 0.341373 -2.576899 1.388509 33 6 0 0.471190 -2.505894 -0.703700 34 6 0 0.877280 -3.913133 -0.790420 35 1 0 1.538105 -4.115605 -1.636694 36 1 0 1.272743 -4.316144 0.141677 37 1 0 -0.060143 -4.457483 -1.005226 38 6 0 -1.048761 -1.063801 0.708379 39 1 0 -1.095986 -0.674580 1.726612 40 1 0 -1.070656 -0.198026 0.043544 41 6 0 -2.293678 -1.926552 0.448142 42 1 0 -2.289263 -2.287936 -0.587856 43 1 0 -2.272855 -2.811883 1.095783 44 6 0 -3.550028 -1.122820 0.700594 45 6 0 -4.099614 -0.445667 -0.318455 46 1 0 -3.644809 -0.536578 -1.303983 47 6 0 -4.042554 -1.120369 2.117914 48 1 0 -4.427828 -2.110123 2.388666 49 1 0 -3.228385 -0.898449 2.817246 50 1 0 -4.833273 -0.393183 2.297847 51 6 0 -5.259433 0.481294 -0.258641 52 1 0 -5.961812 0.303748 -1.071289 53 1 0 -5.795860 0.447518 0.686284 54 17 0 -4.694320 2.191330 -0.472216 55 7 0 4.529665 5.028790 -0.564275 56 1 0 5.538792 4.973738 -0.463268 57 1 0 4.353314 5.592164 -1.386831 58 1 0 4.183656 5.554031 0.230399 59 1 0 3.424308 2.618030 0.948581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2842486 0.1376865 0.1107667 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2113.1604802748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000318 0.000005 0.000176 Rot= 1.000000 0.000012 0.000003 0.000027 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98514406 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17362754D+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 -0.000025538 -0.000029996 0.000093091 2 6 0.000536556 -0.000101899 -0.000118939 3 6 0.000002114 0.000077618 -0.000175790 4 6 0.000277675 0.000276152 -0.000247248 5 6 -0.000216003 0.000248934 0.000152346 6 6 0.000338614 0.000030674 0.000100968 7 1 -0.000298239 0.000283917 0.000008809 8 1 -0.000147217 0.000139484 0.000020409 9 1 0.000035104 -0.000210765 0.000147931 10 1 0.000022794 -0.000096821 -0.000070535 11 1 0.000106011 -0.000046940 0.000015662 12 1 -0.000058275 0.000035590 -0.000014314 13 6 -0.000146148 0.000432493 0.000103445 14 1 -0.000125527 -0.000224840 -0.000110970 15 1 0.000093544 -0.000058035 -0.000132522 16 1 0.000266864 -0.000124391 0.000086004 17 6 0.000298617 -0.000055220 0.000482888 18 1 -0.000031747 -0.000036466 -0.000078995 19 1 -0.000301006 -0.000252696 0.000074217 20 1 -0.000109060 0.000310925 -0.000441488 21 6 -0.000230223 -0.000591025 -0.000314609 22 1 0.000067771 0.000027883 -0.000030225 23 1 -0.000018605 0.000213097 0.000354112 24 1 0.000201327 0.000133914 0.000007609 25 6 -0.000061222 0.000017407 0.000079970 26 1 -0.000000814 -0.000041872 0.000054917 27 1 0.000044134 0.000001297 0.000008687 28 6 -0.000024274 -0.000101148 -0.000344897 29 1 0.000005947 -0.000009753 0.000030437 30 1 -0.000014027 0.000129178 0.000107213 31 6 -0.000119045 -0.000226902 0.000131202 32 1 -0.000070694 0.000037380 -0.000047220 33 6 0.000158972 0.000095124 0.000139692 34 6 -0.000153392 -0.000018561 0.000106587 35 1 0.000064360 -0.000069436 -0.000163905 36 1 -0.000046107 0.000075221 -0.000128278 37 1 0.000134191 0.000042316 0.000107866 38 6 0.000232005 -0.000208209 0.000058358 39 1 -0.000043180 0.000095643 0.000155938 40 1 -0.000086759 0.000180179 -0.000135587 41 6 -0.000071046 -0.000042588 -0.000017525 42 1 0.000008538 0.000000719 0.000013600 43 1 -0.000028873 0.000085124 -0.000068281 44 6 0.000408961 -0.000360833 0.000317980 45 6 -0.000350478 0.000107534 -0.000210252 46 1 -0.000023036 0.000011175 0.000017767 47 6 0.000252598 0.000067422 0.000301653 48 1 0.000099353 0.000200736 -0.000097433 49 1 -0.000439295 -0.000117983 -0.000270651 50 1 0.000027064 -0.000005300 0.000078037 51 6 0.000721662 0.000366125 0.000337209 52 1 -0.000567118 -0.000269242 -0.000592064 53 1 -0.000163670 -0.000017916 0.000157455 54 17 -0.000333089 -0.000089200 -0.000000936 55 7 0.002268012 -0.001511435 0.000808767 56 1 -0.001312527 0.000053377 0.000095894 57 1 -0.000600035 0.000916574 -0.001213758 58 1 -0.000167157 0.000439549 0.000279939 59 1 -0.000289362 -0.000213289 -0.000010240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268012 RMS 0.000331497 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 = 0.18107 NET REACTION COORDINATE UP TO THIS POINT = 69.05685 # 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 2.762823 1.159617 -0.484646 2 6 0 1.686349 0.018932 -0.536788 3 6 0 1.647282 -0.919947 0.691918 4 6 0 1.523214 -0.098264 1.982877 5 6 0 2.646637 0.939896 2.080247 6 6 0 2.627707 1.870170 0.875897 7 1 0 0.741448 0.578457 -0.507632 8 1 0 0.576907 0.449285 1.990758 9 1 0 1.525766 -0.763589 2.853813 10 1 0 2.496806 1.515862 2.998515 11 1 0 3.622923 0.456918 2.189712 12 1 0 1.683136 2.431022 0.881497 13 6 0 2.443540 2.194109 -1.576203 14 1 0 3.058357 3.084312 -1.414265 15 1 0 2.664474 1.820601 -2.580869 16 1 0 1.393134 2.501470 -1.545430 17 6 0 4.205852 0.689166 -0.709075 18 1 0 4.317191 0.141959 -1.649887 19 1 0 4.850630 1.568793 -0.773308 20 1 0 4.597715 0.061956 0.091584 21 6 0 2.828421 -1.890565 0.823400 22 1 0 2.595126 -2.678070 1.546366 23 1 0 3.116449 -2.370429 -0.114288 24 1 0 3.711937 -1.378605 1.199849 25 6 0 1.684911 -0.766514 -1.837972 26 1 0 1.619175 -0.111280 -2.708175 27 1 0 2.585915 -1.372685 -1.960501 28 6 0 0.412696 -1.699856 -1.919377 29 1 0 -0.461269 -1.045006 -1.935082 30 1 0 0.447849 -2.303228 -2.827312 31 6 0 0.267268 -1.851120 0.572934 32 1 0 0.341292 -2.576945 1.388403 33 6 0 0.471833 -2.504594 -0.703666 34 6 0 0.877622 -3.911737 -0.791490 35 1 0 1.538922 -4.114321 -1.637986 36 1 0 1.272297 -4.315087 0.140419 37 1 0 -0.059346 -4.456239 -1.006877 38 6 0 -1.046882 -1.062617 0.710234 39 1 0 -1.094800 -0.673831 1.729188 40 1 0 -1.069330 -0.195640 0.045952 41 6 0 -2.292052 -1.924585 0.448173 42 1 0 -2.286458 -2.283651 -0.588477 43 1 0 -2.271462 -2.811345 1.093381 44 6 0 -3.549164 -1.122161 0.701776 45 6 0 -4.102346 -0.446920 -0.318129 46 1 0 -3.648455 -0.539121 -1.303762 47 6 0 -4.042129 -1.119330 2.118753 48 1 0 -4.399528 -2.118795 2.397448 49 1 0 -3.235081 -0.868039 2.817253 50 1 0 -4.854842 -0.412406 2.291622 51 6 0 -5.262940 0.479577 -0.260990 52 1 0 -5.964398 0.296909 -1.076394 53 1 0 -5.803120 0.445637 0.682098 54 17 0 -4.701725 2.190711 -0.472586 55 7 0 4.538604 5.022332 -0.566074 56 1 0 5.545337 4.970316 -0.469924 57 1 0 4.353240 5.583567 -1.392183 58 1 0 4.197670 5.555126 0.226934 59 1 0 3.422626 2.618198 0.949822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2844315 0.1375070 0.1106892 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.9516206793 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000171 0.000003 -0.000104 Rot= 1.000000 0.000056 -0.000007 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) = -1298.98514837 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17627176D+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 0.000097461 0.000086753 0.000052692 2 6 -0.000499026 0.000016552 0.000091644 3 6 0.000055074 -0.000077134 0.000120570 4 6 -0.000332802 -0.000107612 0.000261489 5 6 0.000364318 -0.000415534 -0.000050341 6 6 -0.000150353 0.000171206 -0.000128748 7 1 0.000194566 -0.000263467 0.000048225 8 1 0.000087632 -0.000126538 0.000019828 9 1 -0.000008137 0.000105882 -0.000153706 10 1 -0.000045115 0.000127400 0.000075836 11 1 -0.000091096 0.000135103 -0.000057215 12 1 0.000013094 -0.000050897 -0.000005238 13 6 0.000217691 -0.000372934 -0.000220310 14 1 0.000215933 0.000295087 0.000152967 15 1 -0.000138107 0.000079631 0.000146073 16 1 -0.000349172 0.000103363 -0.000070023 17 6 -0.000066841 -0.000218153 -0.000279451 18 1 0.000095620 0.000079415 0.000042750 19 1 0.000281947 0.000291438 -0.000107291 20 1 0.000037171 -0.000228127 0.000312632 21 6 0.000153650 0.000327388 0.000247661 22 1 -0.000009241 0.000056599 -0.000028567 23 1 0.000033568 -0.000150298 -0.000203757 24 1 -0.000174229 -0.000099196 -0.000062857 25 6 0.000050333 0.000005553 -0.000079627 26 1 0.000004535 0.000022794 -0.000005508 27 1 -0.000006992 -0.000015632 -0.000011136 28 6 -0.000033217 0.000158284 0.000207321 29 1 0.000028239 0.000012550 -0.000033221 30 1 0.000022431 -0.000108035 -0.000072628 31 6 0.000093910 -0.000010935 -0.000041615 32 1 0.000060776 -0.000006977 0.000033060 33 6 -0.000066873 0.000109174 -0.000154720 34 6 0.000102466 -0.000068168 -0.000161884 35 1 -0.000098439 0.000041406 0.000093792 36 1 0.000086430 -0.000042801 0.000030147 37 1 0.000000746 0.000049973 0.000082556 38 6 -0.000229336 0.000338771 0.000029877 39 1 0.000073101 -0.000119449 -0.000175073 40 1 0.000024981 -0.000125401 0.000103550 41 6 -0.000160129 0.000201208 0.000063123 42 1 -0.000099282 -0.000004141 -0.000079243 43 1 -0.000005644 -0.000042337 0.000087457 44 6 -0.000431766 0.000362640 -0.000677955 45 6 0.000396250 -0.000269967 0.000585706 46 1 0.000090605 -0.000003897 -0.000096481 47 6 -0.000462917 -0.000111521 0.000814575 48 1 0.000274147 0.001092851 -0.000170423 49 1 -0.000656031 -0.000222385 -0.000455678 50 1 0.000942811 -0.000775087 -0.000111084 51 6 -0.000511793 -0.000334791 -0.000363869 52 1 0.000416334 0.000313178 0.000433336 53 1 0.000022210 -0.000081915 0.000081330 54 17 -0.000307739 -0.000242260 -0.000143884 55 7 -0.001462052 0.000921216 -0.000790951 56 1 0.001400416 -0.000047593 -0.000063003 57 1 0.000332472 -0.000830329 0.000912945 58 1 -0.000076808 -0.000136842 -0.000092004 59 1 0.000202219 0.000204937 0.000016351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462052 RMS 0.000312231 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 = 0.17299 NET REACTION COORDINATE UP TO THIS POINT = 69.22984 # 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 2.764733 1.160474 -0.483717 2 6 0 1.685969 0.019894 -0.535833 3 6 0 1.646826 -0.919411 0.692364 4 6 0 1.522857 -0.098235 1.983784 5 6 0 2.648629 0.938617 2.080811 6 6 0 2.630371 1.871098 0.877015 7 1 0 0.741814 0.578768 -0.506247 8 1 0 0.577266 0.449400 1.992029 9 1 0 1.525377 -0.764296 2.853581 10 1 0 2.499468 1.516147 2.998882 11 1 0 3.624128 0.455923 2.189676 12 1 0 1.685991 2.431677 0.882720 13 6 0 2.446889 2.196276 -1.574744 14 1 0 3.066482 3.084574 -1.411062 15 1 0 2.664597 1.823363 -2.579895 16 1 0 1.396612 2.508625 -1.543108 17 6 0 4.208218 0.688308 -0.707811 18 1 0 4.321860 0.147581 -1.651871 19 1 0 4.855822 1.567943 -0.765275 20 1 0 4.596748 0.055223 0.091248 21 6 0 2.827658 -1.890011 0.823689 22 1 0 2.592719 -2.678367 1.545107 23 1 0 3.116567 -2.369738 -0.114484 24 1 0 3.710444 -1.379445 1.202360 25 6 0 1.685294 -0.764686 -1.837698 26 1 0 1.620449 -0.108503 -2.707226 27 1 0 2.585954 -1.371337 -1.960191 28 6 0 0.412517 -1.696853 -1.919713 29 1 0 -0.460691 -1.041121 -1.935437 30 1 0 0.447527 -2.300209 -2.828015 31 6 0 0.266360 -1.850048 0.572021 32 1 0 0.341152 -2.576222 1.387272 33 6 0 0.471200 -2.502343 -0.704870 34 6 0 0.877280 -3.909667 -0.793802 35 1 0 1.540244 -4.110690 -1.639156 36 1 0 1.270397 -4.314768 0.138342 37 1 0 -0.059624 -4.453163 -1.012458 38 6 0 -1.048436 -1.061344 0.710102 39 1 0 -1.094055 -0.674462 1.729209 40 1 0 -1.070372 -0.194065 0.047134 41 6 0 -2.293968 -1.923356 0.449022 42 1 0 -2.289928 -2.283479 -0.587563 43 1 0 -2.272562 -2.809323 1.095895 44 6 0 -3.551294 -1.121788 0.701536 45 6 0 -4.103304 -0.448423 -0.318114 46 1 0 -3.648257 -0.540948 -1.303631 47 6 0 -4.041480 -1.116670 2.119673 48 1 0 -4.386252 -2.117255 2.406332 49 1 0 -3.236420 -0.850551 2.814906 50 1 0 -4.860845 -0.418979 2.288670 51 6 0 -5.266231 0.475562 -0.261392 52 1 0 -5.965024 0.294902 -1.076465 53 1 0 -5.807269 0.439518 0.681477 54 17 0 -4.706498 2.186567 -0.472682 55 7 0 4.547407 5.019109 -0.567613 56 1 0 5.559735 4.976527 -0.489486 57 1 0 4.346679 5.549067 -1.406793 58 1 0 4.215479 5.570785 0.215148 59 1 0 3.425953 2.619221 0.952348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2847626 0.1373128 0.1106228 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.7751140196 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000284 0.000134 -0.000142 Rot= 1.000000 0.000067 -0.000020 0.000026 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) = -1298.98515345 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17508655D+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 0.000027067 -0.000082267 -0.000017682 2 6 0.000645973 0.000107659 -0.000065005 3 6 -0.000020023 0.000117011 -0.000048849 4 6 0.000412608 -0.000043453 -0.000105152 5 6 -0.000540641 0.000526595 0.000015326 6 6 0.000136207 -0.000313533 0.000086364 7 1 -0.000216765 0.000170545 -0.000000845 8 1 -0.000149915 0.000137588 0.000036687 9 1 0.000000207 -0.000006357 0.000127667 10 1 -0.000001433 -0.000216146 -0.000109392 11 1 0.000300428 -0.000195842 0.000016235 12 1 -0.000117350 0.000062759 0.000049220 13 6 0.000005655 0.000531442 0.000236802 14 1 -0.000401067 -0.000420455 -0.000111314 15 1 0.000021012 -0.000010813 -0.000062158 16 1 0.000460670 -0.000181766 0.000054762 17 6 0.000222844 0.000293825 0.000261722 18 1 -0.000020123 -0.000122091 -0.000002916 19 1 -0.000288888 -0.000319261 0.000038576 20 1 -0.000152715 0.000187905 -0.000290856 21 6 -0.000060096 -0.000212553 -0.000101674 22 1 0.000021053 0.000004389 0.000027401 23 1 -0.000035513 0.000090983 0.000109423 24 1 0.000065835 0.000046782 -0.000010643 25 6 0.000018736 0.000097657 0.000099020 26 1 -0.000018709 -0.000006037 -0.000037399 27 1 0.000017001 0.000010324 0.000014665 28 6 -0.000042493 0.000006929 -0.000211683 29 1 -0.000037201 -0.000007480 -0.000022004 30 1 -0.000011478 0.000034347 0.000045226 31 6 -0.000080079 -0.000010364 0.000121219 32 1 -0.000067249 0.000015937 -0.000052660 33 6 0.000048201 -0.000162520 0.000038285 34 6 -0.000017054 0.000045425 0.000016483 35 1 -0.000041116 0.000005403 -0.000009928 36 1 -0.000029323 0.000053740 -0.000136587 37 1 0.000086653 0.000018316 0.000122811 38 6 0.000216290 -0.000272783 -0.000029694 39 1 -0.000102012 0.000104617 0.000181468 40 1 -0.000053346 0.000142965 -0.000142244 41 6 0.000176249 -0.000128744 -0.000046286 42 1 0.000101342 -0.000011279 0.000114415 43 1 -0.000035221 0.000092340 -0.000141674 44 6 0.000515163 -0.000469589 0.000903230 45 6 -0.000656303 0.000374847 -0.000703986 46 1 -0.000132801 0.000075991 0.000112625 47 6 0.000170937 -0.000050194 0.000410777 48 1 0.000092535 0.000533411 -0.000148206 49 1 -0.000568802 -0.000232047 -0.000476204 50 1 0.000153063 -0.000105834 0.000150486 51 6 0.000515491 -0.000062481 0.000575348 52 1 -0.000556616 -0.000208831 -0.000627779 53 1 0.000146932 -0.000006039 -0.000095862 54 17 -0.000251849 0.000145096 -0.000015583 55 7 0.002800644 -0.001486215 0.000575366 56 1 -0.001808764 0.000031996 0.000214729 57 1 -0.000643786 0.000985730 -0.001028355 58 1 -0.000132808 0.000410059 0.000183215 59 1 -0.000087256 -0.000117635 -0.000086932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800644 RMS 0.000377343 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 = 0.17292 NET REACTION COORDINATE UP TO THIS POINT = 69.40276 # 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 2.765307 1.160206 -0.481916 2 6 0 1.687545 0.021115 -0.535391 3 6 0 1.647234 -0.919315 0.692680 4 6 0 1.523171 -0.098857 1.984281 5 6 0 2.647565 0.938523 2.082242 6 6 0 2.629943 1.869845 0.878905 7 1 0 0.742900 0.581083 -0.506035 8 1 0 0.577348 0.449805 1.992359 9 1 0 1.524669 -0.764315 2.854959 10 1 0 2.497980 1.513460 3.000940 11 1 0 3.623607 0.454092 2.191624 12 1 0 1.685261 2.431027 0.884734 13 6 0 2.447589 2.197193 -1.571423 14 1 0 3.064866 3.084326 -1.406643 15 1 0 2.665400 1.825805 -2.577314 16 1 0 1.398656 2.507983 -1.538501 17 6 0 4.208332 0.688806 -0.706091 18 1 0 4.322515 0.149654 -1.651177 19 1 0 4.855220 1.567721 -0.760111 20 1 0 4.595695 0.052908 0.090248 21 6 0 2.827420 -1.890865 0.824016 22 1 0 2.592065 -2.678956 1.545755 23 1 0 3.116101 -2.370135 -0.114014 24 1 0 3.710540 -1.380226 1.202747 25 6 0 1.685595 -0.762842 -1.837526 26 1 0 1.620772 -0.106432 -2.706968 27 1 0 2.586118 -1.369702 -1.960564 28 6 0 0.412401 -1.694742 -1.920372 29 1 0 -0.460902 -1.039022 -1.936056 30 1 0 0.447516 -2.297456 -2.828904 31 6 0 0.266704 -1.849765 0.571965 32 1 0 0.340840 -2.576811 1.386309 33 6 0 0.471123 -2.501255 -0.705682 34 6 0 0.877831 -3.907698 -0.795981 35 1 0 1.544288 -4.105859 -1.639331 36 1 0 1.266898 -4.315220 0.136474 37 1 0 -0.057426 -4.451223 -1.020563 38 6 0 -1.047137 -1.061240 0.711179 39 1 0 -1.094496 -0.674014 1.730833 40 1 0 -1.070188 -0.193203 0.048050 41 6 0 -2.292198 -1.923278 0.448772 42 1 0 -2.286897 -2.281908 -0.588122 43 1 0 -2.271750 -2.810267 1.093307 44 6 0 -3.549617 -1.121679 0.702521 45 6 0 -4.105996 -0.450363 -0.318781 46 1 0 -3.653550 -0.544269 -1.304890 47 6 0 -4.040765 -1.115694 2.120105 48 1 0 -4.406595 -2.109724 2.398814 49 1 0 -3.232571 -0.873128 2.816901 50 1 0 -4.845480 -0.403007 2.295274 51 6 0 -5.267944 0.473345 -0.261570 52 1 0 -5.968972 0.288867 -1.076882 53 1 0 -5.807165 0.437971 0.681802 54 17 0 -4.710752 2.186410 -0.473233 55 7 0 4.555000 5.015470 -0.571275 56 1 0 5.564999 4.991244 -0.506268 57 1 0 4.328849 5.515124 -1.428666 58 1 0 4.230174 5.595919 0.196105 59 1 0 3.425165 2.618018 0.953365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2848698 0.1372059 0.1105801 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.7030600014 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000009 0.000040 -0.000222 Rot= 1.000000 0.000059 -0.000022 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) = -1298.98514385 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17428547D+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 0.000102848 0.000118550 0.000034475 2 6 -0.000521786 -0.000177511 0.000073368 3 6 0.000017388 0.000008419 -0.000088749 4 6 -0.000396011 0.000165453 0.000149028 5 6 0.000610412 -0.000707652 0.000028665 6 6 -0.000081752 0.000394317 -0.000018924 7 1 0.000215367 -0.000210938 0.000086741 8 1 0.000147716 -0.000178874 -0.000011748 9 1 0.000037082 0.000023061 -0.000125502 10 1 -0.000031157 0.000223924 0.000178305 11 1 -0.000304430 0.000295262 -0.000079064 12 1 0.000141922 -0.000132886 -0.000033266 13 6 0.000115604 -0.000655002 -0.000194007 14 1 0.000426542 0.000505503 0.000112630 15 1 -0.000005257 0.000025591 0.000050437 16 1 -0.000601957 0.000136061 -0.000029772 17 6 -0.000064983 -0.000292274 -0.000099823 18 1 -0.000046319 0.000053278 -0.000015273 19 1 0.000219943 0.000233805 -0.000042782 20 1 0.000035130 -0.000011357 0.000181983 21 6 0.000074675 0.000126683 0.000196819 22 1 0.000040256 0.000052946 -0.000059405 23 1 0.000029205 -0.000057048 -0.000081480 24 1 -0.000078067 -0.000087853 -0.000063413 25 6 0.000075838 -0.000032671 -0.000059300 26 1 0.000005040 0.000003898 0.000010959 27 1 -0.000013643 -0.000005281 -0.000005173 28 6 0.000034227 0.000062602 0.000140524 29 1 0.000012634 -0.000022004 0.000023684 30 1 0.000009741 -0.000034906 -0.000034417 31 6 0.000060361 0.000015511 -0.000026207 32 1 0.000043224 -0.000021365 0.000022872 33 6 -0.000058930 0.000380631 -0.000023777 34 6 0.000059046 -0.000154233 -0.000132898 35 1 -0.000022495 -0.000050791 0.000009952 36 1 0.000093307 0.000011829 -0.000008514 37 1 -0.000029040 -0.000020871 0.000080412 38 6 -0.000255635 0.000377289 0.000004067 39 1 0.000088471 -0.000117024 -0.000231381 40 1 0.000036960 -0.000204804 0.000149505 41 6 -0.000236905 0.000257931 -0.000084430 42 1 -0.000055275 0.000021797 -0.000031160 43 1 0.000050778 -0.000156687 0.000191653 44 6 -0.000647668 0.000570532 -0.001101366 45 6 0.000880727 -0.000600618 0.000936857 46 1 0.000113779 -0.000029113 -0.000090501 47 6 -0.000221150 0.000030233 -0.000246332 48 1 -0.000127829 -0.000280861 0.000042086 49 1 0.000455691 0.000141393 0.000353852 50 1 0.000021075 0.000104694 -0.000070585 51 6 -0.000606854 -0.000071677 -0.000411791 52 1 0.000356678 0.000371477 0.000453540 53 1 -0.000110387 -0.000034194 0.000152063 54 17 -0.000365172 -0.000400967 -0.000145743 55 7 -0.002413967 0.002139431 -0.001493389 56 1 0.001709503 -0.000148126 -0.000253474 57 1 0.000931288 -0.001291901 0.002556455 58 1 -0.000005395 -0.000726273 -0.000883457 59 1 0.000049603 0.000063662 0.000056172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556455 RMS 0.000454088 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 = 0.17491 NET REACTION COORDINATE UP TO THIS POINT = 69.57767 # 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 2.765557 1.160851 -0.480926 2 6 0 1.687214 0.020559 -0.534574 3 6 0 1.647695 -0.919415 0.692662 4 6 0 1.523580 -0.098772 1.984636 5 6 0 2.648911 0.937723 2.083501 6 6 0 2.631447 1.870626 0.880279 7 1 0 0.743365 0.580104 -0.504128 8 1 0 0.577929 0.448968 1.992881 9 1 0 1.525731 -0.765333 2.854136 10 1 0 2.498734 1.514536 3.001905 11 1 0 3.624115 0.455207 2.192980 12 1 0 1.687259 2.431441 0.885976 13 6 0 2.447838 2.197342 -1.570615 14 1 0 3.065447 3.086203 -1.403422 15 1 0 2.669273 1.827163 -2.576114 16 1 0 1.397097 2.507473 -1.540549 17 6 0 4.208597 0.688521 -0.704904 18 1 0 4.321715 0.145924 -1.648034 19 1 0 4.855746 1.567741 -0.762924 20 1 0 4.596538 0.057108 0.094567 21 6 0 2.827712 -1.890904 0.824021 22 1 0 2.592115 -2.678625 1.545928 23 1 0 3.115892 -2.370805 -0.113985 24 1 0 3.711446 -1.380919 1.202034 25 6 0 1.685876 -0.762506 -1.837227 26 1 0 1.621064 -0.105400 -2.706143 27 1 0 2.586455 -1.369157 -1.960562 28 6 0 0.413002 -1.694377 -1.920364 29 1 0 -0.460634 -1.039088 -1.936426 30 1 0 0.448689 -2.297310 -2.828882 31 6 0 0.266018 -1.849264 0.571745 32 1 0 0.340159 -2.576295 1.386173 33 6 0 0.471443 -2.500433 -0.705716 34 6 0 0.878295 -3.907647 -0.796179 35 1 0 1.543944 -4.106788 -1.640188 36 1 0 1.268921 -4.313988 0.136434 37 1 0 -0.057474 -4.451688 -1.018795 38 6 0 -1.048526 -1.060673 0.709744 39 1 0 -1.095025 -0.673311 1.728594 40 1 0 -1.070389 -0.193813 0.046365 41 6 0 -2.293647 -1.923038 0.447678 42 1 0 -2.288691 -2.282486 -0.589179 43 1 0 -2.271918 -2.810040 1.093573 44 6 0 -3.550853 -1.120982 0.700795 45 6 0 -4.105040 -0.449168 -0.318599 46 1 0 -3.653395 -0.542387 -1.305277 47 6 0 -4.040850 -1.115565 2.119335 48 1 0 -4.447749 -2.098404 2.383723 49 1 0 -3.221294 -0.916858 2.818826 50 1 0 -4.814347 -0.371846 2.305767 51 6 0 -5.269643 0.473194 -0.258543 52 1 0 -5.973332 0.290372 -1.069541 53 1 0 -5.805483 0.437047 0.687396 54 17 0 -4.712781 2.184343 -0.473736 55 7 0 4.557321 5.016804 -0.575915 56 1 0 5.570500 4.983340 -0.507881 57 1 0 4.344584 5.526776 -1.422539 58 1 0 4.230301 5.585051 0.195614 59 1 0 3.427062 2.618265 0.955855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2849432 0.1371333 0.1105402 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.6498369113 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000177 0.000012 0.000132 Rot= 1.000000 -0.000015 -0.000003 0.000032 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98515997 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17001749D+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 0.000076364 -0.000197951 0.000075490 2 6 0.000372825 0.000209351 0.000006775 3 6 -0.000132687 0.000111154 0.000171283 4 6 0.000172859 -0.000242256 -0.000013359 5 6 -0.000549375 0.000625543 -0.000016064 6 6 -0.000024642 -0.000333548 0.000012544 7 1 -0.000229449 0.000073889 -0.000017542 8 1 -0.000111776 0.000085726 0.000028285 9 1 -0.000039009 -0.000012996 0.000077181 10 1 0.000010986 -0.000207269 -0.000145904 11 1 0.000473469 -0.000289865 0.000027787 12 1 -0.000148124 0.000096065 0.000066680 13 6 0.000169024 0.000625656 0.000048225 14 1 -0.000364766 -0.000358638 -0.000162083 15 1 -0.000061323 -0.000012119 0.000016478 16 1 0.000329998 -0.000129113 0.000010655 17 6 -0.000031017 0.000273861 -0.000091152 18 1 0.000034403 -0.000024646 0.000012304 19 1 -0.000032501 -0.000049792 -0.000066893 20 1 0.000070695 -0.000171336 0.000129833 21 6 0.000042146 -0.000033635 0.000039429 22 1 0.000053873 -0.000004896 -0.000002740 23 1 0.000001853 -0.000020850 -0.000022129 24 1 -0.000098946 -0.000007573 -0.000029355 25 6 0.000048526 0.000122937 -0.000007133 26 1 0.000002638 -0.000003474 0.000002592 27 1 -0.000001981 -0.000006915 0.000014000 28 6 -0.000058363 0.000050728 -0.000079304 29 1 0.000038844 0.000002257 -0.000001632 30 1 -0.000013225 0.000005961 0.000039580 31 6 0.000065422 -0.000119863 -0.000041585 32 1 -0.000011775 -0.000001094 0.000004157 33 6 -0.000005867 -0.000275723 -0.000052732 34 6 -0.000027613 0.000050081 0.000003881 35 1 -0.000116899 0.000047914 0.000112999 36 1 0.000011778 0.000018517 -0.000152146 37 1 0.000134140 0.000099284 0.000141439 38 6 0.000161418 -0.000263198 -0.000129556 39 1 -0.000085133 0.000110233 0.000228345 40 1 -0.000064620 0.000213495 -0.000148170 41 6 0.000012352 -0.000223465 0.000001522 42 1 0.000025824 0.000034656 0.000128160 43 1 -0.000111868 0.000248536 -0.000147624 44 6 0.000671148 -0.000458348 0.000828962 45 6 -0.001017463 0.000491613 -0.000638360 46 1 0.000014125 0.000068185 -0.000015985 47 6 0.000286626 -0.000164539 0.000161320 48 1 0.000092981 0.000209881 0.000018368 49 1 -0.000293363 -0.000084494 -0.000233684 50 1 -0.000112065 0.000041578 -0.000024520 51 6 0.000537874 -0.000237752 0.000658209 52 1 -0.000259281 -0.000186678 -0.000455752 53 1 0.000118124 -0.000010971 -0.000145868 54 17 -0.000292368 0.000241779 -0.000101306 55 7 0.003109175 -0.002253742 0.000934345 56 1 -0.001608795 -0.000071771 0.000313831 57 1 -0.000900777 0.001553838 -0.002480095 58 1 -0.000390040 0.000727472 0.001170302 59 1 0.000055619 0.000018321 -0.000062291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109175 RMS 0.000461856 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 = 0.17275 NET REACTION COORDINATE UP TO THIS POINT = 69.75042 # 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 2.766139 1.161017 -0.481907 2 6 0 1.687263 0.022302 -0.534822 3 6 0 1.646456 -0.918511 0.693139 4 6 0 1.522153 -0.098402 1.984716 5 6 0 2.647569 0.938652 2.082497 6 6 0 2.631317 1.870592 0.879216 7 1 0 0.742541 0.581900 -0.506113 8 1 0 0.576425 0.450321 1.992335 9 1 0 1.523209 -0.764006 2.855257 10 1 0 2.498588 1.514473 3.001021 11 1 0 3.623367 0.452836 2.191905 12 1 0 1.687747 2.433714 0.884771 13 6 0 2.449160 2.198424 -1.572095 14 1 0 3.063849 3.087889 -1.406873 15 1 0 2.670261 1.826896 -2.577104 16 1 0 1.398718 2.506133 -1.543185 17 6 0 4.209087 0.688578 -0.705320 18 1 0 4.321044 0.139639 -1.644980 19 1 0 4.856237 1.567240 -0.771006 20 1 0 4.598642 0.060679 0.097661 21 6 0 2.827100 -1.889299 0.824651 22 1 0 2.593328 -2.676429 1.547994 23 1 0 3.114746 -2.370524 -0.113154 24 1 0 3.710162 -1.377792 1.201487 25 6 0 1.686142 -0.761679 -1.837197 26 1 0 1.621336 -0.105092 -2.706387 27 1 0 2.586617 -1.368490 -1.960190 28 6 0 0.413363 -1.694248 -1.920616 29 1 0 -0.460204 -1.039169 -1.937077 30 1 0 0.449760 -2.297486 -2.828858 31 6 0 0.266699 -1.849039 0.571396 32 1 0 0.340818 -2.575856 1.386048 33 6 0 0.471822 -2.500711 -0.706210 34 6 0 0.878815 -3.907090 -0.795297 35 1 0 1.539463 -4.108104 -1.642176 36 1 0 1.275064 -4.311130 0.135916 37 1 0 -0.057943 -4.452182 -1.009901 38 6 0 -1.048013 -1.061009 0.709206 39 1 0 -1.095976 -0.672068 1.728013 40 1 0 -1.071306 -0.193975 0.044532 41 6 0 -2.293006 -1.924118 0.448349 42 1 0 -2.289310 -2.283984 -0.588138 43 1 0 -2.272850 -2.809319 1.094290 44 6 0 -3.548959 -1.121580 0.702314 45 6 0 -4.107339 -0.450827 -0.318300 46 1 0 -3.655169 -0.543072 -1.304980 47 6 0 -4.039588 -1.115546 2.120131 48 1 0 -4.468881 -2.091555 2.376387 49 1 0 -3.216944 -0.942406 2.821748 50 1 0 -4.797416 -0.355149 2.310751 51 6 0 -5.269607 0.471432 -0.257335 52 1 0 -5.973205 0.285493 -1.069061 53 1 0 -5.804818 0.437885 0.688006 54 17 0 -4.715555 2.184787 -0.474453 55 7 0 4.561704 5.013860 -0.577567 56 1 0 5.568744 4.962944 -0.493622 57 1 0 4.361298 5.572334 -1.404582 58 1 0 4.229861 5.550029 0.219353 59 1 0 3.428716 2.616896 0.954692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850131 0.1370741 0.1105149 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.5319753607 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000079 -0.000038 0.000261 Rot= 1.000000 -0.000048 0.000020 0.000021 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) = -1298.98515598 A.U. after 12 cycles NFock= 12 Conv=0.81D-09 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16671795D+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 -0.000016399 0.000428190 0.000053538 2 6 -0.000218320 -0.000280797 -0.000086584 3 6 0.000044101 0.000055685 -0.000216566 4 6 -0.000226796 0.000422890 0.000073856 5 6 0.000574908 -0.000721455 0.000172696 6 6 0.000051366 0.000320210 -0.000042586 7 1 0.000220138 -0.000091356 0.000112082 8 1 0.000137275 -0.000116887 0.000026784 9 1 0.000066741 0.000058828 -0.000100875 10 1 -0.000015201 0.000057825 0.000102148 11 1 -0.000543117 0.000464907 -0.000073590 12 1 0.000192739 -0.000156438 -0.000000944 13 6 -0.000085887 -0.000673546 -0.000051006 14 1 0.000367075 0.000311036 0.000085009 15 1 0.000069519 0.000024534 -0.000038435 16 1 -0.000330785 0.000081756 0.000076802 17 6 0.000237104 -0.000427712 0.000271356 18 1 -0.000002356 0.000035450 -0.000005974 19 1 -0.000081020 -0.000045101 0.000074757 20 1 -0.000120972 0.000348839 -0.000344627 21 6 0.000027299 -0.000157828 -0.000074048 22 1 -0.000021694 0.000060407 -0.000057226 23 1 0.000004680 0.000099807 0.000131654 24 1 0.000086203 -0.000015198 -0.000065592 25 6 -0.000011827 -0.000047505 0.000088612 26 1 -0.000008185 0.000030009 -0.000047375 27 1 0.000032365 0.000012254 0.000018849 28 6 0.000087853 -0.000096994 -0.000061891 29 1 -0.000064441 0.000037041 0.000019117 30 1 -0.000026058 0.000056511 -0.000027775 31 6 -0.000032653 0.000032003 0.000022875 32 1 -0.000011887 -0.000020870 -0.000016368 33 6 -0.000035678 0.000386230 0.000170391 34 6 0.000082835 -0.000240509 0.000052007 35 1 0.000018067 -0.000046906 -0.000122216 36 1 -0.000011357 0.000050785 -0.000066562 37 1 -0.000005357 0.000004090 0.000056278 38 6 -0.000183376 0.000221049 -0.000196043 39 1 0.000085187 -0.000059481 -0.000108294 40 1 0.000007643 -0.000301367 0.000217966 41 6 -0.000080826 0.000540890 -0.000471440 42 1 0.000072419 -0.000013616 0.000000942 43 1 0.000117215 -0.000524083 0.000379237 44 6 -0.000753026 0.000787458 -0.001127330 45 6 0.001382198 -0.000671039 0.001017449 46 1 -0.000097948 -0.000064517 0.000030576 47 6 -0.000611553 -0.000109277 0.000284797 48 1 0.000124301 0.000469249 -0.000007299 49 1 -0.000057933 0.000158514 0.000001555 50 1 0.000456236 -0.000535657 -0.000040117 51 6 -0.000376541 0.000278534 -0.000386631 52 1 -0.000032758 0.000228021 0.000111145 53 1 -0.000210161 -0.000202122 0.000359070 54 17 -0.000294747 -0.000269970 -0.000171589 55 7 -0.003440005 0.002579477 -0.000747400 56 1 0.002099714 0.000092947 -0.000328037 57 1 0.001088245 -0.001779064 0.002384585 58 1 0.000436888 -0.000962754 -0.001334355 59 1 -0.000161445 -0.000103380 0.000022641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440005 RMS 0.000530658 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 = 0.17653 NET REACTION COORDINATE UP TO THIS POINT = 69.92695 # 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 2.766513 1.161563 -0.482367 2 6 0 1.688038 0.021659 -0.535710 3 6 0 1.647714 -0.917633 0.691768 4 6 0 1.523621 -0.096353 1.983303 5 6 0 2.648582 0.939831 2.082114 6 6 0 2.632007 1.871516 0.878521 7 1 0 0.744300 0.582050 -0.506063 8 1 0 0.578029 0.451773 1.991369 9 1 0 1.525276 -0.761996 2.853232 10 1 0 2.498630 1.515797 3.000533 11 1 0 3.623558 0.456922 2.191961 12 1 0 1.688890 2.433952 0.884092 13 6 0 2.449575 2.195519 -1.574049 14 1 0 3.067932 3.084861 -1.412793 15 1 0 2.669679 1.820900 -2.578334 16 1 0 1.399623 2.505507 -1.543711 17 6 0 4.209316 0.687805 -0.705404 18 1 0 4.320829 0.133672 -1.641927 19 1 0 4.854913 1.566526 -0.777377 20 1 0 4.600776 0.067223 0.100112 21 6 0 2.827991 -1.888898 0.822988 22 1 0 2.593003 -2.676414 1.545477 23 1 0 3.115721 -2.368829 -0.114847 24 1 0 3.711847 -1.378028 1.199897 25 6 0 1.686326 -0.762281 -1.837753 26 1 0 1.622096 -0.106246 -2.707475 27 1 0 2.586575 -1.369617 -1.960199 28 6 0 0.412742 -1.693649 -1.920725 29 1 0 -0.460291 -1.037517 -1.935699 30 1 0 0.447380 -2.296039 -2.829487 31 6 0 0.266716 -1.847634 0.571698 32 1 0 0.340454 -2.574158 1.386641 33 6 0 0.471912 -2.499536 -0.705650 34 6 0 0.878166 -3.906625 -0.794449 35 1 0 1.533860 -4.110743 -1.645056 36 1 0 1.279600 -4.308097 0.135709 37 1 0 -0.060771 -4.451589 -1.001271 38 6 0 -1.047387 -1.058961 0.708566 39 1 0 -1.094297 -0.669299 1.726958 40 1 0 -1.069684 -0.193009 0.043617 41 6 0 -2.292004 -1.921817 0.448336 42 1 0 -2.287699 -2.282355 -0.587973 43 1 0 -2.268247 -2.808435 1.095577 44 6 0 -3.549264 -1.120558 0.703157 45 6 0 -4.105932 -0.449984 -0.315944 46 1 0 -3.655938 -0.542964 -1.303171 47 6 0 -4.038784 -1.115251 2.122107 48 1 0 -4.466439 -2.089359 2.380391 49 1 0 -3.215811 -0.938272 2.822439 50 1 0 -4.795715 -0.356752 2.313393 51 6 0 -5.272886 0.469655 -0.254951 52 1 0 -5.979445 0.281594 -1.063861 53 1 0 -5.805886 0.432773 0.693093 54 17 0 -4.721941 2.182613 -0.477211 55 7 0 4.568133 5.012313 -0.573616 56 1 0 5.578126 4.944628 -0.484884 57 1 0 4.387841 5.594696 -1.384078 58 1 0 4.235366 5.523424 0.236274 59 1 0 3.428618 2.617589 0.954441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2852297 0.1369286 0.1104572 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.5562263318 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000325 -0.000054 0.000287 Rot= 1.000000 -0.000005 -0.000005 0.000040 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98517177 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17013373D+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 0.000234780 -0.000521164 0.000038137 2 6 -0.000046114 0.000292372 0.000007659 3 6 -0.000081707 -0.000012246 0.000286386 4 6 -0.000046572 -0.000197860 -0.000060865 5 6 -0.000317036 0.000241755 -0.000069303 6 6 0.000002683 -0.000075793 -0.000086644 7 1 -0.000098825 -0.000054497 0.000004851 8 1 -0.000060617 0.000015957 -0.000022271 9 1 -0.000024335 -0.000141715 0.000162460 10 1 -0.000042166 0.000067387 0.000030690 11 1 0.000496610 -0.000299377 0.000025189 12 1 -0.000206220 0.000096707 -0.000015764 13 6 0.000494947 0.000493719 -0.000180427 14 1 -0.000254416 -0.000219008 -0.000015757 15 1 -0.000108376 0.000070160 0.000064978 16 1 -0.000150985 0.000088827 -0.000055837 17 6 -0.000178019 0.000297053 -0.000311930 18 1 -0.000048394 -0.000013393 -0.000033342 19 1 0.000173963 0.000211982 0.000006753 20 1 0.000173761 -0.000393535 0.000436086 21 6 0.000092438 0.000138914 0.000273761 22 1 0.000099681 0.000054455 -0.000032579 23 1 0.000035888 -0.000110220 -0.000147850 24 1 -0.000157733 -0.000094599 -0.000041274 25 6 0.000075164 -0.000011216 -0.000083038 26 1 -0.000003654 0.000019173 0.000015498 27 1 -0.000023726 -0.000010561 -0.000023638 28 6 -0.000049573 0.000090959 0.000262519 29 1 0.000042884 -0.000028849 -0.000036404 30 1 0.000018023 -0.000073971 0.000023431 31 6 0.000204774 -0.000029409 -0.000190175 32 1 0.000029384 -0.000008795 -0.000006930 33 6 -0.000116102 -0.000015817 -0.000219139 34 6 0.000107361 -0.000120046 -0.000139181 35 1 -0.000193360 0.000078370 0.000178212 36 1 -0.000028562 -0.000015194 -0.000088651 37 1 0.000152984 0.000088129 0.000098255 38 6 0.000034729 0.000144032 0.000050176 39 1 -0.000046219 -0.000007216 0.000004795 40 1 -0.000031387 0.000092028 -0.000051490 41 6 -0.000051705 -0.000577129 0.000401434 42 1 -0.000035958 0.000017820 0.000033541 43 1 -0.000203286 0.000453295 -0.000362354 44 6 0.000468426 -0.000413598 0.000617315 45 6 -0.001030629 0.000567047 -0.000487697 46 1 0.000108173 0.000041431 -0.000124257 47 6 0.000656042 0.000368262 -0.000274704 48 1 -0.000156473 -0.000636456 0.000146671 49 1 0.000010660 -0.000031929 -0.000034020 50 1 -0.000460132 0.000369196 0.000030651 51 6 0.000078593 -0.000414983 0.000374283 52 1 0.000270693 0.000018667 0.000097969 53 1 0.000254376 0.000215672 -0.000398567 54 17 -0.000438486 -0.000172440 0.000004394 55 7 0.002214751 -0.000837478 -0.000072071 56 1 -0.001752352 0.000197127 0.000041443 57 1 -0.000306601 0.000131788 0.000119789 58 1 0.000014650 0.000400946 -0.000102597 59 1 0.000203303 0.000175262 -0.000068569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214751 RMS 0.000318229 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 = 0.16531 NET REACTION COORDINATE UP TO THIS POINT = 70.09225 # 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 2.767866 1.161689 -0.483112 2 6 0 1.688298 0.023419 -0.535822 3 6 0 1.646816 -0.916409 0.692472 4 6 0 1.521989 -0.095376 1.983640 5 6 0 2.647712 0.941020 2.081581 6 6 0 2.632550 1.872599 0.877337 7 1 0 0.744283 0.583335 -0.507150 8 1 0 0.576474 0.453564 1.990307 9 1 0 1.522417 -0.760708 2.854375 10 1 0 2.497844 1.518159 2.999484 11 1 0 3.623142 0.455991 2.191799 12 1 0 1.689296 2.435778 0.881795 13 6 0 2.452305 2.197868 -1.575126 14 1 0 3.069525 3.086527 -1.412633 15 1 0 2.671466 1.823722 -2.579513 16 1 0 1.402099 2.508490 -1.546018 17 6 0 4.210914 0.688581 -0.704892 18 1 0 4.322801 0.136903 -1.642960 19 1 0 4.857740 1.567515 -0.773083 20 1 0 4.600898 0.063863 0.100400 21 6 0 2.827957 -1.886640 0.824240 22 1 0 2.593841 -2.674958 1.545944 23 1 0 3.116766 -2.366400 -0.113981 24 1 0 3.710666 -1.375529 1.202365 25 6 0 1.687024 -0.761330 -1.837798 26 1 0 1.623174 -0.105428 -2.707644 27 1 0 2.586813 -1.369284 -1.960042 28 6 0 0.412994 -1.692362 -1.920988 29 1 0 -0.459627 -1.035966 -1.936638 30 1 0 0.447948 -2.295145 -2.829617 31 6 0 0.267153 -1.846439 0.570613 32 1 0 0.341205 -2.573195 1.385396 33 6 0 0.471752 -2.498645 -0.706901 34 6 0 0.878218 -3.905575 -0.795104 35 1 0 1.532089 -4.109503 -1.646224 36 1 0 1.280849 -4.306589 0.134689 37 1 0 -0.060835 -4.450744 -0.999588 38 6 0 -1.047852 -1.058416 0.708308 39 1 0 -1.094518 -0.669612 1.726956 40 1 0 -1.070927 -0.191816 0.043697 41 6 0 -2.292663 -1.921927 0.448115 42 1 0 -2.289115 -2.280690 -0.588751 43 1 0 -2.271017 -2.807977 1.092991 44 6 0 -3.549698 -1.121219 0.704009 45 6 0 -4.110251 -0.451941 -0.315443 46 1 0 -3.660388 -0.544295 -1.303204 47 6 0 -4.036219 -1.114343 2.123433 48 1 0 -4.433332 -2.098381 2.393897 49 1 0 -3.218961 -0.906244 2.819735 50 1 0 -4.816042 -0.377725 2.308386 51 6 0 -5.275507 0.467105 -0.253407 52 1 0 -5.981215 0.278323 -1.062312 53 1 0 -5.807470 0.433557 0.693984 54 17 0 -4.726381 2.180511 -0.477582 55 7 0 4.577944 5.004970 -0.572214 56 1 0 5.584442 4.935949 -0.485510 57 1 0 4.394982 5.585188 -1.384096 58 1 0 4.252020 5.525787 0.234866 59 1 0 3.430204 2.618439 0.953032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855222 0.1367658 0.1104028 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.3670048681 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000214 0.000102 -0.000009 Rot= 1.000000 0.000044 -0.000004 0.000017 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) = -1298.98519435 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17009760D+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 -0.000011303 0.000480237 -0.000028033 2 6 0.000055117 -0.000242250 -0.000102990 3 6 0.000094736 0.000079517 -0.000149305 4 6 -0.000103501 0.000246246 -0.000007597 5 6 0.000233576 -0.000120478 0.000096178 6 6 0.000045038 0.000006044 0.000043523 7 1 -0.000023497 0.000068917 0.000035745 8 1 0.000110611 -0.000088273 0.000037499 9 1 0.000045376 0.000064187 -0.000079770 10 1 0.000036835 -0.000067172 -0.000026871 11 1 -0.000260451 0.000239715 -0.000002271 12 1 0.000081113 -0.000063815 0.000019482 13 6 -0.000291727 -0.000389545 0.000099802 14 1 0.000225471 0.000159529 0.000077317 15 1 0.000092597 0.000018411 -0.000072713 16 1 0.000035448 -0.000049378 0.000084571 17 6 0.000270288 -0.000273053 0.000280069 18 1 0.000057535 0.000023488 0.000028805 19 1 -0.000141294 -0.000148025 0.000029610 20 1 -0.000164656 0.000292031 -0.000396490 21 6 -0.000042810 -0.000210875 -0.000149074 22 1 -0.000024888 0.000000700 0.000041993 23 1 -0.000018236 0.000085155 0.000136679 24 1 0.000049505 0.000027953 -0.000029562 25 6 -0.000020979 0.000007365 0.000082585 26 1 -0.000012783 0.000012323 -0.000001843 27 1 0.000037212 0.000018835 0.000013185 28 6 0.000013319 -0.000048751 -0.000227793 29 1 -0.000045996 0.000020299 0.000011985 30 1 0.000001879 0.000046069 0.000004413 31 6 -0.000034266 -0.000070248 0.000044289 32 1 -0.000035429 -0.000008475 -0.000025764 33 6 0.000043993 0.000151786 0.000278961 34 6 -0.000115233 0.000025015 0.000097054 35 1 0.000088432 -0.000083360 -0.000167123 36 1 0.000015957 0.000030789 -0.000055641 37 1 0.000023419 -0.000000337 0.000026363 38 6 0.000029753 -0.000059256 -0.000074103 39 1 -0.000014863 0.000004647 0.000019191 40 1 -0.000038433 -0.000096209 0.000066453 41 6 -0.000027379 0.000577773 -0.000395976 42 1 -0.000001474 -0.000014262 -0.000004078 43 1 0.000119882 -0.000461021 0.000365229 44 6 -0.000349252 0.000331997 -0.000442910 45 6 0.000632211 -0.000401623 0.000380448 46 1 -0.000059636 -0.000043858 0.000073974 47 6 -0.000229546 -0.000161517 -0.000512450 48 1 -0.000197461 -0.000466160 0.000005026 49 1 0.000758885 0.000281705 0.000529487 50 1 -0.000327418 0.000355363 0.000021522 51 6 -0.000157696 0.000187661 -0.000223152 52 1 -0.000092713 0.000021920 -0.000000652 53 1 -0.000156556 -0.000065983 0.000228528 54 17 -0.000263225 -0.000067436 -0.000071021 55 7 -0.001176983 0.000340319 0.000152807 56 1 0.001473640 -0.000123353 -0.000090703 57 1 0.000035063 -0.000258472 0.000050082 58 1 -0.000150499 -0.000052551 -0.000125768 59 1 -0.000116707 -0.000070259 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473640 RMS 0.000235890 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 = 0.17219 NET REACTION COORDINATE UP TO THIS POINT = 70.26444 # 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 2.768154 1.162394 -0.482392 2 6 0 1.688752 0.022833 -0.535984 3 6 0 1.647609 -0.916159 0.691857 4 6 0 1.522697 -0.094568 1.983077 5 6 0 2.647929 0.941680 2.082193 6 6 0 2.632473 1.872485 0.878155 7 1 0 0.745100 0.584202 -0.506627 8 1 0 0.577483 0.453650 1.990452 9 1 0 1.523704 -0.759469 2.853290 10 1 0 2.496571 1.517489 3.000174 11 1 0 3.622875 0.459317 2.193712 12 1 0 1.688831 2.434278 0.882505 13 6 0 2.451835 2.197285 -1.573053 14 1 0 3.070055 3.085942 -1.407033 15 1 0 2.673576 1.826016 -2.578239 16 1 0 1.402359 2.507172 -1.543140 17 6 0 4.211055 0.688304 -0.704908 18 1 0 4.324351 0.141662 -1.645606 19 1 0 4.856892 1.567064 -0.767438 20 1 0 4.600099 0.061198 0.095813 21 6 0 2.827659 -1.887858 0.824527 22 1 0 2.591641 -2.676120 1.546009 23 1 0 3.117741 -2.366278 -0.113186 24 1 0 3.710311 -1.376951 1.204072 25 6 0 1.687063 -0.760976 -1.837870 26 1 0 1.623046 -0.104515 -2.707415 27 1 0 2.587537 -1.368149 -1.960109 28 6 0 0.413440 -1.692577 -1.921850 29 1 0 -0.459892 -1.036737 -1.938158 30 1 0 0.449637 -2.295437 -2.830177 31 6 0 0.266757 -1.847221 0.570983 32 1 0 0.340507 -2.574131 1.385393 33 6 0 0.472229 -2.498404 -0.706250 34 6 0 0.878028 -3.905560 -0.795843 35 1 0 1.535872 -4.108998 -1.645454 36 1 0 1.276813 -4.308968 0.134629 37 1 0 -0.060130 -4.450000 -1.006524 38 6 0 -1.047640 -1.058742 0.708282 39 1 0 -1.094843 -0.670555 1.727387 40 1 0 -1.070227 -0.191730 0.044521 41 6 0 -2.292637 -1.920892 0.447263 42 1 0 -2.289599 -2.279976 -0.589614 43 1 0 -2.267615 -2.809156 1.093688 44 6 0 -3.550415 -1.121111 0.703679 45 6 0 -4.109379 -0.451599 -0.314896 46 1 0 -3.661254 -0.545119 -1.302901 47 6 0 -4.036248 -1.115659 2.123530 48 1 0 -4.404868 -2.109350 2.402247 49 1 0 -3.221397 -0.874239 2.817584 50 1 0 -4.837385 -0.399259 2.302361 51 6 0 -5.276955 0.467349 -0.252956 52 1 0 -5.985193 0.278172 -1.060465 53 1 0 -5.807969 0.431492 0.696370 54 17 0 -4.727966 2.181030 -0.477939 55 7 0 4.580570 5.004285 -0.569997 56 1 0 5.594479 4.949576 -0.504853 57 1 0 4.373516 5.539068 -1.406014 58 1 0 4.264869 5.559659 0.217295 59 1 0 3.428104 2.619421 0.953743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855005 0.1367246 0.1103742 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.2251907322 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000038 -0.000014 -0.000235 Rot= 1.000000 0.000083 -0.000028 -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) = -1298.98518242 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17200199D+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 0.000049177 -0.000891239 0.000161050 2 6 -0.000195362 0.000449227 0.000067564 3 6 -0.000033797 -0.000187511 0.000300873 4 6 0.000163990 -0.000186714 -0.000188879 5 6 -0.000397718 0.000075320 -0.000147781 6 6 -0.000119524 0.000036423 -0.000048910 7 1 0.000101186 -0.000210638 0.000016575 8 1 -0.000222391 0.000119235 -0.000046295 9 1 -0.000011534 -0.000266324 0.000250333 10 1 -0.000041983 0.000233816 0.000129324 11 1 0.000538913 -0.000386530 -0.000002806 12 1 -0.000158713 0.000078114 -0.000007789 13 6 0.000896770 0.000615704 -0.000166706 14 1 -0.000361619 -0.000308762 -0.000150252 15 1 -0.000093370 -0.000010665 0.000118483 16 1 -0.000436491 0.000171554 -0.000049723 17 6 -0.000549256 0.000437799 -0.000581119 18 1 -0.000060109 -0.000006259 -0.000061053 19 1 0.000383701 0.000404331 -0.000087564 20 1 0.000231978 -0.000619789 0.000798149 21 6 0.000051115 0.000293590 0.000368999 22 1 0.000072826 0.000099480 -0.000116421 23 1 0.000026996 -0.000190631 -0.000224790 24 1 -0.000096535 -0.000088508 -0.000031629 25 6 0.000065174 -0.000024941 -0.000199528 26 1 0.000025279 -0.000025638 0.000038428 27 1 -0.000061937 -0.000003254 -0.000036651 28 6 0.000098464 0.000104795 0.000524014 29 1 0.000093274 -0.000063713 0.000007771 30 1 -0.000028731 -0.000072167 -0.000012816 31 6 0.000045927 0.000238212 -0.000163756 32 1 0.000043208 -0.000015764 0.000078086 33 6 -0.000175535 -0.000014595 -0.000597837 34 6 0.000365257 -0.000205022 -0.000277293 35 1 -0.000299687 0.000154662 0.000373686 36 1 -0.000004969 0.000022599 -0.000101207 37 1 0.000029087 0.000068124 0.000098279 38 6 -0.000024304 0.000297669 0.000091514 39 1 0.000034798 -0.000045547 -0.000115496 40 1 0.000052763 0.000033064 -0.000029592 41 6 0.000135648 -0.001057416 0.000674420 42 1 0.000052391 0.000027172 0.000074193 43 1 -0.000280695 0.000891813 -0.000703504 44 6 0.000339340 -0.000461859 0.000645370 45 6 -0.001193128 0.000609224 -0.000521151 46 1 0.000150500 0.000049553 -0.000122041 47 6 0.000846067 0.000509141 0.000629447 48 1 0.000135841 0.000178212 0.000079959 49 1 -0.001062765 -0.000479871 -0.000693799 50 1 0.000182482 -0.000150441 -0.000006989 51 6 -0.000038179 -0.000342443 0.000315773 52 1 0.000407749 0.000039534 0.000206139 53 1 0.000277412 0.000244100 -0.000526513 54 17 -0.000441227 -0.000352542 0.000030232 55 7 0.003202907 -0.000867960 0.000050563 56 1 -0.002898439 0.000269810 0.000067975 57 1 -0.000180429 0.000358414 -0.000290223 58 1 0.000075418 0.000172439 0.000121297 59 1 0.000292786 0.000253616 -0.000008384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202907 RMS 0.000465393 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 = 0.18227 NET REACTION COORDINATE UP TO THIS POINT = 70.44671 # 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 2.768751 1.161963 -0.480396 2 6 0 1.689384 0.023915 -0.534893 3 6 0 1.647685 -0.916694 0.692447 4 6 0 1.523195 -0.096311 1.984233 5 6 0 2.649347 0.939356 2.083616 6 6 0 2.633943 1.872287 0.880606 7 1 0 0.745709 0.583636 -0.505374 8 1 0 0.577806 0.452988 1.991101 9 1 0 1.523250 -0.763124 2.854135 10 1 0 2.500682 1.516852 3.001908 11 1 0 3.624516 0.453977 2.193134 12 1 0 1.690295 2.434509 0.885657 13 6 0 2.454479 2.199224 -1.571172 14 1 0 3.073299 3.085941 -1.405395 15 1 0 2.675016 1.827179 -2.576171 16 1 0 1.404456 2.511923 -1.541572 17 6 0 4.211599 0.689057 -0.702672 18 1 0 4.326527 0.149286 -1.647313 19 1 0 4.860710 1.567877 -0.757275 20 1 0 4.596954 0.053531 0.096592 21 6 0 2.827336 -1.888354 0.824328 22 1 0 2.590311 -2.677252 1.544671 23 1 0 3.116874 -2.367598 -0.114180 24 1 0 3.710349 -1.379131 1.204786 25 6 0 1.688315 -0.759376 -1.837587 26 1 0 1.625088 -0.102531 -2.706694 27 1 0 2.588019 -1.367363 -1.960133 28 6 0 0.414010 -1.689506 -1.921377 29 1 0 -0.458372 -1.032774 -1.936739 30 1 0 0.448414 -2.291896 -2.830354 31 6 0 0.266337 -1.844796 0.569961 32 1 0 0.339714 -2.572309 1.384192 33 6 0 0.471565 -2.496198 -0.707732 34 6 0 0.878713 -3.903024 -0.797443 35 1 0 1.539400 -4.103098 -1.644160 36 1 0 1.273964 -4.307978 0.133617 37 1 0 -0.058511 -4.447427 -1.012967 38 6 0 -1.047928 -1.056337 0.708830 39 1 0 -1.093883 -0.669637 1.728084 40 1 0 -1.070628 -0.188887 0.045697 41 6 0 -2.292686 -1.919463 0.447281 42 1 0 -2.288554 -2.276184 -0.590273 43 1 0 -2.271154 -2.806908 1.089922 44 6 0 -3.551580 -1.120649 0.704056 45 6 0 -4.114205 -0.453562 -0.315546 46 1 0 -3.664332 -0.546907 -1.303185 47 6 0 -4.035503 -1.112829 2.124268 48 1 0 -4.399338 -2.107491 2.406019 49 1 0 -3.224531 -0.869938 2.817236 50 1 0 -4.839760 -0.399908 2.301873 51 6 0 -5.280468 0.464825 -0.255002 52 1 0 -5.983970 0.275932 -1.065194 53 1 0 -5.814647 0.431626 0.691003 54 17 0 -4.731879 2.177452 -0.477327 55 7 0 4.589064 5.000748 -0.575462 56 1 0 5.599206 4.962213 -0.520548 57 1 0 4.362726 5.509914 -1.424784 58 1 0 4.278089 5.576199 0.200468 59 1 0 3.431031 2.619148 0.956826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2857976 0.1365597 0.1103195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2112.2036983733 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000119 0.000148 -0.000229 Rot= 1.000000 0.000071 -0.000011 0.000017 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) = -1298.98519309 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17104626D+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 0.000200196 0.000507850 -0.000033192 2 6 0.000293589 -0.000193445 -0.000045456 3 6 -0.000023110 0.000258804 -0.000084487 4 6 -0.000181341 0.000068543 0.000236587 5 6 0.000208897 0.000137659 0.000198762 6 6 0.000191894 -0.000031839 -0.000072930 7 1 -0.000240348 0.000185390 -0.000007218 8 1 0.000163148 -0.000117281 0.000066972 9 1 0.000004666 0.000199679 -0.000154094 10 1 -0.000041284 -0.000325814 -0.000150166 11 1 -0.000168087 0.000195374 -0.000018466 12 1 -0.000022106 0.000002945 0.000040584 13 6 -0.000479535 -0.000155983 0.000051958 14 1 0.000149892 0.000165484 0.000074216 15 1 -0.000064187 0.000008993 0.000002789 16 1 0.000318763 -0.000150719 -0.000020359 17 6 0.000613858 -0.000133015 0.000417117 18 1 -0.000033113 -0.000075363 0.000066330 19 1 -0.000352001 -0.000373693 0.000077905 20 1 -0.000127346 0.000407651 -0.000545118 21 6 0.000039613 -0.000394334 -0.000149464 22 1 0.000076246 0.000052096 -0.000019677 23 1 -0.000043041 0.000162858 0.000258486 24 1 -0.000055211 -0.000026393 -0.000051351 25 6 0.000013889 0.000040689 0.000106676 26 1 -0.000035664 0.000029221 -0.000042442 27 1 0.000048570 -0.000008927 0.000021102 28 6 -0.000109427 0.000022900 -0.000390058 29 1 -0.000042874 0.000049933 -0.000015305 30 1 0.000027196 0.000048315 0.000034765 31 6 0.000049953 -0.000345084 0.000117798 32 1 -0.000019641 0.000014478 -0.000049501 33 6 0.000131759 -0.000047402 0.000367606 34 6 -0.000355675 0.000059145 0.000075307 35 1 0.000135858 -0.000116325 -0.000226709 36 1 0.000053778 0.000042360 0.000000287 37 1 0.000126354 0.000052463 0.000071339 38 6 0.000010189 -0.000152406 -0.000052449 39 1 -0.000054369 0.000084177 0.000115637 40 1 -0.000072219 0.000040398 -0.000024737 41 6 -0.000325668 0.000790529 -0.000454614 42 1 -0.000040281 -0.000011043 -0.000025220 43 1 0.000186725 -0.000523030 0.000473054 44 6 0.000036574 0.000236480 -0.000338818 45 6 0.000514320 -0.000386420 0.000338716 46 1 -0.000107480 -0.000002508 0.000028447 47 6 -0.000688743 -0.000436609 -0.000329886 48 1 -0.000105380 0.000143477 -0.000053633 49 1 0.000617156 0.000277032 0.000381509 50 1 0.000109381 -0.000047577 -0.000005442 51 6 0.000063481 -0.000049393 -0.000096385 52 1 -0.000300164 -0.000065298 -0.000209777 53 1 -0.000146709 -0.000207319 0.000332648 54 17 -0.000127423 0.000347531 -0.000144021 55 7 -0.001723398 0.000945837 -0.000613937 56 1 0.001656990 -0.000169230 -0.000086731 57 1 0.000383207 -0.000450966 0.001178114 58 1 -0.000105165 -0.000354348 -0.000542335 59 1 -0.000235152 -0.000226527 -0.000080728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723398 RMS 0.000313474 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 = 0.16732 NET REACTION COORDINATE UP TO THIS POINT = 70.61403 # 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 2.770922 1.162821 -0.478807 2 6 0 1.690459 0.025122 -0.534070 3 6 0 1.647860 -0.916014 0.693108 4 6 0 1.523247 -0.096275 1.985184 5 6 0 2.649534 0.939260 2.085488 6 6 0 2.635554 1.871889 0.882426 7 1 0 0.746859 0.586299 -0.504834 8 1 0 0.578272 0.452949 1.992500 9 1 0 1.523182 -0.762509 2.854837 10 1 0 2.498680 1.514537 3.004015 11 1 0 3.624389 0.454428 2.196490 12 1 0 1.692174 2.434872 0.887066 13 6 0 2.456614 2.200728 -1.568394 14 1 0 3.077024 3.086889 -1.402887 15 1 0 2.674597 1.828890 -2.573928 16 1 0 1.407677 2.514120 -1.537315 17 6 0 4.213544 0.688008 -0.700917 18 1 0 4.326940 0.144995 -1.643776 19 1 0 4.861618 1.566145 -0.758589 20 1 0 4.599701 0.055255 0.098461 21 6 0 2.826897 -1.888768 0.825205 22 1 0 2.589852 -2.677548 1.545427 23 1 0 3.116808 -2.367061 -0.112924 24 1 0 3.709833 -1.379650 1.206009 25 6 0 1.688795 -0.757611 -1.837064 26 1 0 1.625925 -0.100235 -2.705956 27 1 0 2.588427 -1.365913 -1.959712 28 6 0 0.413941 -1.687348 -1.922244 29 1 0 -0.458318 -1.030324 -1.937926 30 1 0 0.449374 -2.289201 -2.831380 31 6 0 0.266181 -1.844970 0.569596 32 1 0 0.339266 -2.572743 1.383473 33 6 0 0.471821 -2.494979 -0.708515 34 6 0 0.878722 -3.901677 -0.799194 35 1 0 1.536721 -4.102934 -1.648426 36 1 0 1.277391 -4.305659 0.131063 37 1 0 -0.058952 -4.446435 -1.010521 38 6 0 -1.047907 -1.055933 0.707680 39 1 0 -1.094355 -0.667777 1.726732 40 1 0 -1.070691 -0.188878 0.043772 41 6 0 -2.292864 -1.918841 0.446647 42 1 0 -2.289665 -2.276436 -0.590711 43 1 0 -2.268915 -2.806724 1.091051 44 6 0 -3.551000 -1.120389 0.704095 45 6 0 -4.115086 -0.454767 -0.315268 46 1 0 -3.668061 -0.548864 -1.303905 47 6 0 -4.033789 -1.112314 2.124871 48 1 0 -4.413492 -2.101188 2.402495 49 1 0 -3.217106 -0.884221 2.817611 50 1 0 -4.825210 -0.387474 2.307152 51 6 0 -5.283550 0.461227 -0.253204 52 1 0 -5.989578 0.269489 -1.061286 53 1 0 -5.815109 0.426139 0.694868 54 17 0 -4.739763 2.176471 -0.478617 55 7 0 4.598432 4.998913 -0.583460 56 1 0 5.610221 4.948645 -0.527804 57 1 0 4.380166 5.526781 -1.420410 58 1 0 4.289303 5.560184 0.201856 59 1 0 3.432611 2.617916 0.959108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2859127 0.1363573 0.1102151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.8541461729 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000315 -0.000021 0.000148 Rot= 1.000000 0.000017 -0.000006 0.000038 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98522485 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17152424D+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 0.000026064 -0.000150472 0.000070773 2 6 -0.000076688 -0.000002533 0.000042938 3 6 -0.000042627 0.000010704 -0.000099459 4 6 0.000011220 0.000086469 -0.000073341 5 6 0.000007714 -0.000186249 -0.000068591 6 6 -0.000113986 0.000079820 0.000052624 7 1 0.000086208 -0.000078831 0.000052195 8 1 -0.000056773 0.000031006 0.000011410 9 1 0.000015822 -0.000083155 0.000073609 10 1 0.000001466 0.000128673 0.000097795 11 1 0.000027735 0.000009057 -0.000035710 12 1 0.000063460 -0.000045500 0.000019611 13 6 0.000137121 -0.000050369 -0.000004264 14 1 0.000030167 0.000028722 -0.000055759 15 1 0.000055866 0.000008842 -0.000036902 16 1 -0.000163980 0.000023781 0.000042425 17 6 -0.000181900 0.000036040 -0.000118133 18 1 -0.000004586 0.000016243 -0.000037676 19 1 0.000125361 0.000091207 -0.000033292 20 1 0.000036929 -0.000059379 0.000162200 21 6 0.000051030 0.000110918 0.000083867 22 1 0.000001240 -0.000010974 0.000012137 23 1 0.000025454 -0.000058755 -0.000094726 24 1 -0.000023369 -0.000016613 -0.000033134 25 6 0.000061975 0.000017859 0.000000673 26 1 0.000001850 -0.000016570 0.000022924 27 1 -0.000030727 0.000016467 0.000002078 28 6 0.000069195 0.000016891 0.000063232 29 1 0.000010377 -0.000026232 0.000021828 30 1 -0.000015152 -0.000000362 -0.000016360 31 6 0.000035415 0.000087995 -0.000011362 32 1 -0.000011536 -0.000016695 -0.000012439 33 6 -0.000046632 0.000112138 -0.000031137 34 6 0.000116390 -0.000069726 -0.000052324 35 1 -0.000073070 0.000000760 0.000078222 36 1 0.000005148 0.000032578 -0.000107088 37 1 -0.000019040 -0.000001235 0.000056396 38 6 -0.000028722 0.000094167 -0.000004832 39 1 -0.000015926 -0.000042124 -0.000069860 40 1 0.000013473 -0.000041760 0.000026635 41 6 0.000084798 -0.000169191 0.000078015 42 1 0.000032715 0.000004782 0.000053830 43 1 -0.000045644 0.000139637 -0.000107149 44 6 -0.000101802 0.000066212 -0.000066268 45 6 -0.000026749 -0.000016322 0.000118778 46 1 0.000063331 -0.000011262 -0.000031352 47 6 0.000358415 0.000167360 -0.000192868 48 1 -0.000136022 -0.000414667 0.000092896 49 1 0.000114442 -0.000010907 0.000087018 50 1 -0.000326330 0.000316664 0.000014939 51 6 -0.000083041 0.000032741 0.000038664 52 1 0.000021414 0.000061101 0.000010451 53 1 0.000021875 0.000013264 -0.000006816 54 17 -0.000326781 -0.000243663 -0.000050706 55 7 0.000838707 -0.000760998 0.000179569 56 1 -0.000375725 0.000039229 0.000090771 57 1 -0.000162377 0.000480259 -0.000777434 58 1 -0.000103713 0.000192551 0.000460655 59 1 0.000040524 0.000030405 0.000009820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838707 RMS 0.000150636 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 = 0.17214 NET REACTION COORDINATE UP TO THIS POINT = 70.78617 # 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 2.770477 1.162611 -0.479527 2 6 0 1.690066 0.024892 -0.534413 3 6 0 1.647904 -0.915625 0.692672 4 6 0 1.522938 -0.094867 1.984399 5 6 0 2.649362 0.940219 2.084924 6 6 0 2.635643 1.873058 0.881484 7 1 0 0.747046 0.584749 -0.504526 8 1 0 0.577575 0.454761 1.990697 9 1 0 1.522191 -0.761816 2.854460 10 1 0 2.499721 1.519128 3.002742 11 1 0 3.624236 0.455172 2.195578 12 1 0 1.693103 2.436698 0.885642 13 6 0 2.456585 2.199844 -1.570377 14 1 0 3.075359 3.087410 -1.406914 15 1 0 2.676892 1.827292 -2.575449 16 1 0 1.405967 2.512476 -1.541583 17 6 0 4.212515 0.688502 -0.701846 18 1 0 4.325061 0.134851 -1.638754 19 1 0 4.861419 1.566657 -0.771884 20 1 0 4.600771 0.064681 0.105273 21 6 0 2.827473 -1.887464 0.824943 22 1 0 2.590752 -2.675585 1.546686 23 1 0 3.116429 -2.368086 -0.113495 24 1 0 3.710883 -1.377892 1.203920 25 6 0 1.688972 -0.757885 -1.837350 26 1 0 1.625867 -0.100796 -2.706324 27 1 0 2.588338 -1.366261 -1.959945 28 6 0 0.414702 -1.688186 -1.922152 29 1 0 -0.458143 -1.032079 -1.939011 30 1 0 0.450410 -2.291264 -2.830797 31 6 0 0.266726 -1.843343 0.569281 32 1 0 0.339902 -2.571156 1.383229 33 6 0 0.472192 -2.494534 -0.708561 34 6 0 0.878789 -3.902034 -0.797833 35 1 0 1.530624 -4.106399 -1.650232 36 1 0 1.283505 -4.302867 0.130960 37 1 0 -0.061167 -4.447693 -0.999242 38 6 0 -1.047974 -1.055007 0.707081 39 1 0 -1.094693 -0.666708 1.725529 40 1 0 -1.070649 -0.188827 0.042501 41 6 0 -2.292390 -1.919052 0.446935 42 1 0 -2.288718 -2.277606 -0.590030 43 1 0 -2.270342 -2.805381 1.090644 44 6 0 -3.551264 -1.119939 0.703849 45 6 0 -4.115720 -0.453862 -0.315015 46 1 0 -3.666863 -0.546186 -1.303349 47 6 0 -4.033805 -1.111638 2.124629 48 1 0 -4.427992 -2.098695 2.396720 49 1 0 -3.214419 -0.902155 2.818634 50 1 0 -4.816392 -0.375765 2.311273 51 6 0 -5.284332 0.461500 -0.250146 52 1 0 -5.993639 0.270075 -1.054533 53 1 0 -5.810917 0.427668 0.700403 54 17 0 -4.741517 2.174421 -0.479396 55 7 0 4.602114 4.997527 -0.583320 56 1 0 5.608552 4.925727 -0.508806 57 1 0 4.406940 5.577408 -1.396154 58 1 0 4.287337 5.522048 0.228208 59 1 0 3.434635 2.618057 0.958149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860555 0.1363084 0.1102002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.9192126077 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000125 -0.000004 0.000356 Rot= 1.000000 -0.000055 0.000017 0.000029 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) = -1298.98519289 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16990696D+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 -0.000123215 0.000600709 -0.000251303 2 6 0.000665120 -0.000168667 0.000014407 3 6 -0.000047478 0.000221121 -0.000015151 4 6 -0.000214558 -0.000070267 0.000347830 5 6 -0.000000475 0.000585258 0.000280950 6 6 0.000447280 -0.000209327 -0.000114796 7 1 -0.000470819 0.000369377 -0.000046992 8 1 0.000239249 -0.000168300 0.000052777 9 1 -0.000013079 0.000284191 -0.000253432 10 1 -0.000002829 -0.000569385 -0.000353157 11 1 -0.000043663 0.000062049 0.000029093 12 1 -0.000085371 0.000085642 0.000062213 13 6 -0.000753338 0.000040367 -0.000215585 14 1 0.000149686 0.000125421 0.000112128 15 1 -0.000064477 0.000005008 0.000109626 16 1 0.000614090 -0.000247082 0.000016558 17 6 0.000906146 -0.000219618 0.000518797 18 1 -0.000090934 0.000027161 0.000066376 19 1 -0.000489711 -0.000467420 0.000169558 20 1 -0.000033839 0.000361905 -0.000556128 21 6 0.000042334 -0.000532935 -0.000248871 22 1 0.000119861 0.000180716 -0.000149727 23 1 -0.000123859 0.000275364 0.000473312 24 1 -0.000030810 -0.000010920 -0.000050130 25 6 -0.000028559 0.000029373 0.000058596 26 1 -0.000012424 0.000018186 -0.000013862 27 1 0.000081251 0.000003892 0.000013664 28 6 -0.000141322 -0.000071015 -0.000535614 29 1 -0.000002351 0.000079881 0.000043409 30 1 0.000017985 0.000150959 0.000089890 31 6 0.000061191 -0.000316443 0.000133661 32 1 -0.000063745 0.000004963 -0.000009558 33 6 0.000122667 -0.000413024 0.000312910 34 6 -0.000513763 0.000196782 0.000151647 35 1 0.000111156 -0.000046723 -0.000222469 36 1 0.000051893 0.000005697 0.000060891 37 1 0.000242737 0.000177281 0.000048734 38 6 0.000077454 -0.000339894 -0.000128134 39 1 -0.000005232 0.000128491 0.000221752 40 1 -0.000100979 0.000105183 -0.000060710 41 6 -0.000411518 0.000969693 -0.000611591 42 1 -0.000048557 0.000051844 -0.000021884 43 1 0.000174650 -0.000659076 0.000600709 44 6 0.000257133 0.000083261 -0.000142192 45 6 0.000345126 -0.000302463 0.000046530 46 1 -0.000244600 0.000018378 0.000083444 47 6 -0.001241867 -0.000805480 0.000005686 48 1 0.000153776 0.000775929 -0.000192749 49 1 0.000480607 0.000332958 0.000377085 50 1 0.000586885 -0.000486302 -0.000109143 51 6 0.000178958 -0.000098291 0.000191073 52 1 -0.000260833 -0.000236817 -0.000275515 53 1 -0.000184824 -0.000107462 0.000093951 54 17 -0.000095394 0.000558594 -0.000144458 55 7 -0.003225304 0.002419218 -0.000264359 56 1 0.002190645 0.000004543 -0.000322265 57 1 0.000842417 -0.001631376 0.002058182 58 1 0.000361433 -0.000885226 -0.001481038 59 1 -0.000352003 -0.000275882 -0.000054625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225304 RMS 0.000519384 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 = 0.18581 NET REACTION COORDINATE UP TO THIS POINT = 70.97199 # 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 2.771570 1.163503 -0.480126 2 6 0 1.690928 0.026229 -0.534441 3 6 0 1.647726 -0.914010 0.692775 4 6 0 1.522791 -0.093766 1.984554 5 6 0 2.649516 0.941224 2.084331 6 6 0 2.636187 1.873163 0.880948 7 1 0 0.747566 0.588005 -0.505445 8 1 0 0.578045 0.455873 1.991476 9 1 0 1.522228 -0.759520 2.854548 10 1 0 2.498880 1.517224 3.002541 11 1 0 3.624171 0.455962 2.195594 12 1 0 1.693581 2.437038 0.885415 13 6 0 2.457774 2.200361 -1.571091 14 1 0 3.077781 3.087445 -1.406716 15 1 0 2.677832 1.827458 -2.575861 16 1 0 1.408637 2.512193 -1.541296 17 6 0 4.214270 0.688435 -0.701474 18 1 0 4.325751 0.139635 -1.641281 19 1 0 4.861529 1.566572 -0.766246 20 1 0 4.602597 0.061848 0.101882 21 6 0 2.827718 -1.885594 0.825201 22 1 0 2.591882 -2.674556 1.545574 23 1 0 3.117642 -2.363946 -0.113004 24 1 0 3.710222 -1.375650 1.205532 25 6 0 1.689442 -0.757151 -1.837016 26 1 0 1.626825 -0.100296 -2.706249 27 1 0 2.588865 -1.365715 -1.959110 28 6 0 0.414327 -1.686910 -1.922272 29 1 0 -0.457796 -1.029746 -1.937233 30 1 0 0.449489 -2.288338 -2.831549 31 6 0 0.267105 -1.843642 0.569612 32 1 0 0.339961 -2.571291 1.383584 33 6 0 0.472453 -2.494316 -0.708348 34 6 0 0.878970 -3.900996 -0.798234 35 1 0 1.531152 -4.105186 -1.651026 36 1 0 1.283925 -4.302387 0.130492 37 1 0 -0.060501 -4.446312 -1.000407 38 6 0 -1.047613 -1.055088 0.706765 39 1 0 -1.094630 -0.665863 1.725345 40 1 0 -1.070670 -0.188662 0.042064 41 6 0 -2.292276 -1.918556 0.446686 42 1 0 -2.289437 -2.276793 -0.590315 43 1 0 -2.267756 -2.805788 1.091895 44 6 0 -3.550192 -1.120231 0.705027 45 6 0 -4.116397 -0.455525 -0.313501 46 1 0 -3.670832 -0.549033 -1.302979 47 6 0 -4.032259 -1.112625 2.126263 48 1 0 -4.438043 -2.094376 2.394949 49 1 0 -3.208771 -0.912222 2.820741 50 1 0 -4.804849 -0.368030 2.315241 51 6 0 -5.287024 0.457962 -0.249166 52 1 0 -5.996297 0.262500 -1.053948 53 1 0 -5.814576 0.423561 0.701151 54 17 0 -4.749162 2.174774 -0.481071 55 7 0 4.612618 4.992409 -0.580824 56 1 0 5.623365 4.926336 -0.519293 57 1 0 4.409049 5.549635 -1.402427 58 1 0 4.305019 5.531771 0.220235 59 1 0 3.433748 2.618327 0.957895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2862238 0.1361225 0.1101099 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.6449883437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000278 -0.000014 -0.000084 Rot= 1.000000 0.000076 -0.000020 0.000027 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) = -1298.98523730 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16762959D+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 0.000162760 -0.000000048 0.000195925 2 6 -0.000239732 0.000091833 -0.000128753 3 6 0.000061790 -0.000132836 0.000148850 4 6 0.000038217 0.000098256 -0.000115448 5 6 -0.000000933 -0.000189083 0.000083673 6 6 -0.000072041 0.000073183 -0.000079740 7 1 0.000108283 -0.000126650 -0.000004771 8 1 -0.000065912 0.000022323 -0.000008884 9 1 0.000029440 -0.000098280 0.000073892 10 1 0.000022144 0.000095182 0.000063324 11 1 -0.000007712 0.000028503 -0.000008704 12 1 -0.000063929 0.000000533 -0.000012961 13 6 0.000462277 -0.000030660 0.000074517 14 1 -0.000102874 -0.000101065 -0.000018342 15 1 -0.000027936 0.000010183 -0.000006582 16 1 -0.000312178 0.000141357 -0.000016646 17 6 -0.000228325 -0.000014452 -0.000127903 18 1 0.000106681 -0.000008075 0.000061084 19 1 0.000127889 0.000157898 -0.000044040 20 1 -0.000010156 -0.000108077 0.000034691 21 6 -0.000013533 -0.000031967 -0.000002701 22 1 -0.000038086 -0.000017364 0.000042507 23 1 0.000036133 -0.000033825 -0.000037516 24 1 0.000029534 0.000015708 -0.000037778 25 6 -0.000075106 -0.000023917 -0.000010440 26 1 -0.000001291 0.000002191 -0.000004797 27 1 0.000008581 -0.000001918 -0.000010294 28 6 0.000072594 0.000079968 0.000239924 29 1 0.000005812 -0.000001340 -0.000028767 30 1 -0.000011106 -0.000067657 -0.000050521 31 6 -0.000066328 0.000131153 -0.000097057 32 1 0.000020845 -0.000004824 0.000030763 33 6 0.000005353 0.000209706 -0.000157900 34 6 0.000103875 -0.000178145 0.000018772 35 1 -0.000059648 0.000019553 0.000011498 36 1 -0.000031271 0.000037907 -0.000073809 37 1 0.000014928 0.000009234 0.000034469 38 6 0.000011230 0.000087174 0.000008785 39 1 0.000018500 -0.000026349 -0.000029077 40 1 0.000020531 -0.000039757 0.000020898 41 6 0.000104315 -0.000150913 0.000129114 42 1 0.000002468 -0.000021551 -0.000017515 43 1 -0.000049728 0.000082972 -0.000112765 44 6 -0.000084483 -0.000015229 0.000106895 45 6 -0.000162540 0.000220654 -0.000129479 46 1 0.000009760 0.000000740 0.000037852 47 6 0.000266689 0.000311435 0.000216666 48 1 0.000053765 -0.000007165 0.000052290 49 1 -0.000371478 -0.000117251 -0.000227796 50 1 0.000082918 -0.000132775 -0.000029212 51 6 -0.000064152 0.000092483 -0.000134720 52 1 0.000191548 0.000075291 0.000146071 53 1 0.000013811 0.000031135 -0.000000533 54 17 -0.000354673 -0.000476527 -0.000015662 55 7 0.001139101 -0.000881693 0.000118504 56 1 -0.000536161 0.000035004 0.000107612 57 1 -0.000294912 0.000441506 -0.000624448 58 1 -0.000134336 0.000323796 0.000370514 59 1 0.000148792 0.000112530 -0.000023527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139101 RMS 0.000177043 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 = 0.16122 NET REACTION COORDINATE UP TO THIS POINT = 71.13320 # 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 2.772503 1.164110 -0.477928 2 6 0 1.691095 0.026781 -0.534318 3 6 0 1.647818 -0.914032 0.692844 4 6 0 1.522397 -0.093544 1.984708 5 6 0 2.649301 0.940849 2.086132 6 6 0 2.636388 1.874357 0.882740 7 1 0 0.748117 0.587091 -0.505023 8 1 0 0.577523 0.456349 1.990964 9 1 0 1.521134 -0.760446 2.854465 10 1 0 2.499804 1.517733 3.004744 11 1 0 3.623623 0.455941 2.196620 12 1 0 1.693516 2.437370 0.886711 13 6 0 2.459617 2.201445 -1.568553 14 1 0 3.081535 3.086246 -1.403960 15 1 0 2.676837 1.828870 -2.574076 16 1 0 1.410009 2.518200 -1.537990 17 6 0 4.214269 0.689880 -0.700452 18 1 0 4.328956 0.148990 -1.644358 19 1 0 4.864016 1.568232 -0.755178 20 1 0 4.599773 0.054513 0.098137 21 6 0 2.827170 -1.886658 0.825556 22 1 0 2.589633 -2.675738 1.545806 23 1 0 3.118358 -2.365142 -0.112565 24 1 0 3.709857 -1.377523 1.206909 25 6 0 1.690298 -0.755851 -1.837194 26 1 0 1.628146 -0.098582 -2.706203 27 1 0 2.589544 -1.364649 -1.959089 28 6 0 0.415192 -1.684714 -1.922442 29 1 0 -0.456684 -1.027219 -1.938005 30 1 0 0.449697 -2.286607 -2.831919 31 6 0 0.266747 -1.842197 0.568546 32 1 0 0.339821 -2.570449 1.382144 33 6 0 0.472574 -2.492301 -0.709533 34 6 0 0.878821 -3.900156 -0.800160 35 1 0 1.534725 -4.102654 -1.650280 36 1 0 1.278949 -4.303049 0.129545 37 1 0 -0.059663 -4.444855 -1.008336 38 6 0 -1.047936 -1.053724 0.706854 39 1 0 -1.094510 -0.666042 1.725779 40 1 0 -1.070705 -0.186878 0.043089 41 6 0 -2.292518 -1.917342 0.446144 42 1 0 -2.289491 -2.274427 -0.591379 43 1 0 -2.268744 -2.805184 1.089305 44 6 0 -3.551358 -1.119549 0.704934 45 6 0 -4.118811 -0.455872 -0.313489 46 1 0 -3.673022 -0.549736 -1.302789 47 6 0 -4.031710 -1.110724 2.126604 48 1 0 -4.433054 -2.094009 2.398617 49 1 0 -3.209627 -0.907688 2.819561 50 1 0 -4.807243 -0.369166 2.315456 51 6 0 -5.290015 0.456741 -0.248696 52 1 0 -5.998653 0.262123 -1.053059 53 1 0 -5.817411 0.420784 0.702194 54 17 0 -4.752163 2.170793 -0.480861 55 7 0 4.621949 4.987733 -0.582573 56 1 0 5.633363 4.940391 -0.540020 57 1 0 4.389129 5.505873 -1.426467 58 1 0 4.325545 5.563456 0.201036 59 1 0 3.435045 2.619671 0.959294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864934 0.1359873 0.1100695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.5770084970 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000078 0.000146 -0.000265 Rot= 1.000000 0.000081 -0.000027 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) = -1298.98521810 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16911660D+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 -0.000545224 0.000147906 -0.000292131 2 6 0.000675361 -0.000114805 0.000190197 3 6 0.000084976 0.000090674 -0.000091354 4 6 -0.000038743 -0.000160981 0.000200408 5 6 -0.000157017 0.000664098 -0.000085275 6 6 0.000505845 -0.000260524 0.000208771 7 1 -0.000368045 0.000335165 -0.000016406 8 1 0.000082270 -0.000072811 0.000019487 9 1 -0.000021446 0.000145686 -0.000128514 10 1 -0.000061830 -0.000259327 -0.000235321 11 1 0.000275706 -0.000163803 0.000020215 12 1 -0.000102774 0.000108824 0.000021670 13 6 -0.000985883 0.000267910 -0.000079931 14 1 0.000158545 0.000172518 0.000015582 15 1 0.000030099 -0.000017683 0.000039914 16 1 0.000778905 -0.000345140 0.000046588 17 6 0.000823258 -0.000031578 0.000373376 18 1 -0.000083365 0.000008569 -0.000060547 19 1 -0.000336846 -0.000384215 0.000012188 20 1 -0.000068701 0.000208648 -0.000175222 21 6 0.000007862 -0.000123306 0.000083806 22 1 0.000062657 0.000135120 -0.000132450 23 1 -0.000113254 0.000063669 0.000113058 24 1 -0.000049957 -0.000010126 -0.000004780 25 6 0.000078016 0.000086974 0.000016839 26 1 -0.000003483 -0.000028683 0.000013721 27 1 0.000046327 0.000000291 -0.000013286 28 6 -0.000109784 -0.000075206 -0.000515383 29 1 -0.000005509 0.000006455 0.000032392 30 1 0.000025514 0.000116432 0.000110231 31 6 -0.000014852 -0.000192607 0.000206622 32 1 -0.000061945 0.000032006 -0.000031365 33 6 0.000038246 -0.000561329 0.000175386 34 6 -0.000280650 0.000502444 -0.000013831 35 1 0.000050201 0.000007342 -0.000070430 36 1 0.000115291 -0.000047619 0.000094598 37 1 0.000003473 0.000063176 0.000049173 38 6 0.000049039 -0.000219896 -0.000041270 39 1 0.000005608 0.000058784 0.000095235 40 1 -0.000061147 0.000090941 -0.000064191 41 6 -0.000163136 0.000360265 -0.000286581 42 1 -0.000016401 0.000030938 0.000028316 43 1 0.000058555 -0.000219455 0.000232830 44 6 0.000200321 -0.000098115 0.000122447 45 6 -0.000076130 -0.000093086 -0.000099997 46 1 -0.000066771 0.000047737 -0.000027946 47 6 -0.000585480 -0.000421068 -0.000072435 48 1 0.000047445 0.000273473 -0.000169273 49 1 0.000425833 0.000249173 0.000314375 50 1 0.000123996 -0.000114709 -0.000046203 51 6 0.000027067 -0.000351652 0.000477412 52 1 -0.000229600 -0.000221897 -0.000214396 53 1 0.000124674 0.000082730 -0.000284159 54 17 -0.000149166 0.000489668 -0.000031032 55 7 -0.001744875 0.002375087 -0.000391346 56 1 0.000771985 -0.000063534 -0.000218474 57 1 0.000812883 -0.001157292 0.002084152 58 1 0.000355053 -0.001198743 -0.001531554 59 1 -0.000342996 -0.000213514 0.000026095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375087 RMS 0.000404221 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 = 0.18426 NET REACTION COORDINATE UP TO THIS POINT = 71.31747 # 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 2.773658 1.164522 -0.477440 2 6 0 1.692314 0.027725 -0.533586 3 6 0 1.648543 -0.913822 0.693092 4 6 0 1.524181 -0.094205 1.985339 5 6 0 2.651278 0.940389 2.086705 6 6 0 2.638763 1.873337 0.884057 7 1 0 0.749267 0.589791 -0.504463 8 1 0 0.579612 0.455766 1.992258 9 1 0 1.523114 -0.760854 2.854792 10 1 0 2.500785 1.515966 3.005236 11 1 0 3.625732 0.454302 2.197961 12 1 0 1.696074 2.437769 0.888435 13 6 0 2.460858 2.202889 -1.567036 14 1 0 3.083821 3.087624 -1.403084 15 1 0 2.677202 1.830015 -2.572608 16 1 0 1.412723 2.518484 -1.535111 17 6 0 4.216122 0.688267 -0.698694 18 1 0 4.329577 0.143529 -1.640528 19 1 0 4.864790 1.565872 -0.758256 20 1 0 4.601709 0.056919 0.102153 21 6 0 2.826927 -1.887345 0.825003 22 1 0 2.588698 -2.676591 1.544502 23 1 0 3.117013 -2.365194 -0.113502 24 1 0 3.710120 -1.379154 1.206568 25 6 0 1.690435 -0.754715 -1.836804 26 1 0 1.628504 -0.097231 -2.705663 27 1 0 2.589567 -1.363838 -1.959203 28 6 0 0.414756 -1.683579 -1.923071 29 1 0 -0.456982 -1.025910 -1.939042 30 1 0 0.450368 -2.285279 -2.832343 31 6 0 0.266315 -1.841560 0.568593 32 1 0 0.338516 -2.569691 1.382282 33 6 0 0.472145 -2.491412 -0.709565 34 6 0 0.878737 -3.898159 -0.800013 35 1 0 1.530759 -4.101669 -1.653214 36 1 0 1.283711 -4.299804 0.128537 37 1 0 -0.060711 -4.443517 -1.002224 38 6 0 -1.047690 -1.052405 0.706251 39 1 0 -1.094103 -0.663524 1.724977 40 1 0 -1.070707 -0.185880 0.041668 41 6 0 -2.292377 -1.916064 0.446090 42 1 0 -2.289851 -2.273075 -0.591429 43 1 0 -2.267171 -2.804335 1.089722 44 6 0 -3.551517 -1.119517 0.705633 45 6 0 -4.120955 -0.457589 -0.313238 46 1 0 -3.676457 -0.551941 -1.303010 47 6 0 -4.030744 -1.110081 2.127601 48 1 0 -4.413093 -2.098463 2.405945 49 1 0 -3.211451 -0.884707 2.818562 50 1 0 -4.819722 -0.382293 2.311691 51 6 0 -5.293044 0.453460 -0.249295 52 1 0 -6.000919 0.255794 -1.054255 53 1 0 -5.820950 0.419409 0.700470 54 17 0 -4.758816 2.170211 -0.481938 55 7 0 4.628975 4.987614 -0.588458 56 1 0 5.640083 4.924588 -0.539400 57 1 0 4.412079 5.531589 -1.415728 58 1 0 4.330802 5.539492 0.207426 59 1 0 3.436849 2.618230 0.961498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865931 0.1358070 0.1099710 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.2983308170 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000302 -0.000034 0.000167 Rot= 1.000000 0.000017 0.000007 0.000034 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98525473 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17059370D+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 0.000202957 -0.000150156 0.000040867 2 6 -0.000110640 0.000025194 0.000013089 3 6 -0.000041816 0.000091331 -0.000081069 4 6 -0.000015588 0.000036758 0.000014548 5 6 0.000096629 -0.000272157 0.000006652 6 6 -0.000199015 0.000163234 -0.000066166 7 1 0.000044758 -0.000088973 0.000046421 8 1 -0.000055025 0.000019308 0.000022641 9 1 0.000008287 -0.000032044 0.000039798 10 1 -0.000014378 0.000030457 0.000063422 11 1 -0.000091326 0.000099502 -0.000041488 12 1 0.000131993 -0.000108095 0.000043300 13 6 0.000256336 -0.000093603 -0.000041086 14 1 0.000008210 0.000013770 -0.000025210 15 1 0.000033232 0.000025792 -0.000006630 16 1 -0.000223088 0.000057115 0.000029057 17 6 -0.000188228 0.000090411 -0.000121278 18 1 -0.000037217 -0.000019514 -0.000038727 19 1 0.000099850 0.000094495 0.000008830 20 1 0.000033162 -0.000046161 0.000111050 21 6 0.000062566 0.000009687 0.000060003 22 1 0.000057734 0.000037678 -0.000022800 23 1 -0.000004733 -0.000009906 0.000010752 24 1 -0.000063347 -0.000036176 -0.000028554 25 6 0.000083711 -0.000002195 -0.000028841 26 1 -0.000004649 -0.000010818 0.000019523 27 1 -0.000037911 0.000036382 0.000001896 28 6 0.000089430 0.000024722 0.000054692 29 1 0.000006460 -0.000024998 0.000031450 30 1 -0.000013606 0.000032601 0.000001765 31 6 0.000067401 0.000056604 0.000061637 32 1 0.000000574 -0.000008229 -0.000014889 33 6 -0.000054049 0.000114722 -0.000084385 34 6 0.000081850 -0.000105577 -0.000084968 35 1 -0.000078623 -0.000004123 0.000092011 36 1 -0.000003272 0.000018210 -0.000067196 37 1 0.000017907 0.000025685 0.000032078 38 6 -0.000062632 0.000078418 0.000005575 39 1 -0.000007528 -0.000026225 -0.000039706 40 1 0.000006270 -0.000035168 0.000024715 41 6 -0.000006423 -0.000023276 0.000058386 42 1 0.000008297 0.000013614 0.000023893 43 1 -0.000012008 0.000080699 -0.000032720 44 6 -0.000073862 0.000079516 -0.000164121 45 6 0.000143188 -0.000118386 0.000178569 46 1 0.000023958 -0.000003552 -0.000026134 47 6 0.000167709 0.000011546 0.000041533 48 1 -0.000006957 -0.000020339 0.000032243 49 1 -0.000047434 -0.000046004 -0.000017865 50 1 -0.000088615 0.000066764 -0.000004477 51 6 -0.000055550 0.000049657 -0.000161478 52 1 -0.000043817 0.000041071 -0.000001538 53 1 -0.000081062 -0.000095074 0.000185196 54 17 -0.000224243 -0.000077905 -0.000092545 55 7 0.000546714 -0.000730783 -0.000121236 56 1 -0.000110856 0.000039664 0.000077795 57 1 -0.000115415 0.000317575 -0.000576568 58 1 -0.000145269 0.000303103 0.000585754 59 1 0.000038998 0.000004146 -0.000027465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730783 RMS 0.000125448 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 = 0.16643 NET REACTION COORDINATE UP TO THIS POINT = 71.48389 # 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 2.774920 1.164710 -0.478169 2 6 0 1.692377 0.028464 -0.534081 3 6 0 1.648094 -0.912387 0.692950 4 6 0 1.522860 -0.092722 1.985051 5 6 0 2.650222 0.941065 2.086519 6 6 0 2.638767 1.874340 0.882827 7 1 0 0.749702 0.589769 -0.504965 8 1 0 0.578366 0.457655 1.991442 9 1 0 1.521272 -0.759289 2.854735 10 1 0 2.499789 1.517769 3.004815 11 1 0 3.624172 0.456392 2.198179 12 1 0 1.697114 2.438471 0.886617 13 6 0 2.462832 2.202305 -1.569008 14 1 0 3.083773 3.088528 -1.405068 15 1 0 2.681786 1.829771 -2.574160 16 1 0 1.412857 2.517302 -1.540108 17 6 0 4.216040 0.689344 -0.700127 18 1 0 4.326780 0.137247 -1.638131 19 1 0 4.864701 1.567263 -0.767374 20 1 0 4.604653 0.063759 0.104635 21 6 0 2.827473 -1.884981 0.825875 22 1 0 2.591172 -2.674214 1.546024 23 1 0 3.118308 -2.363005 -0.112287 24 1 0 3.709890 -1.375479 1.207041 25 6 0 1.691170 -0.754048 -1.837116 26 1 0 1.629277 -0.096598 -2.705960 27 1 0 2.589833 -1.363483 -1.959272 28 6 0 0.415171 -1.682060 -1.922856 29 1 0 -0.456316 -1.024017 -1.937237 30 1 0 0.449194 -2.282888 -2.832712 31 6 0 0.267294 -1.840045 0.568287 32 1 0 0.339826 -2.568726 1.381503 33 6 0 0.472555 -2.490051 -0.710314 34 6 0 0.878195 -3.897875 -0.800464 35 1 0 1.523820 -4.105018 -1.657065 36 1 0 1.289300 -4.296506 0.126634 37 1 0 -0.063298 -4.443371 -0.992835 38 6 0 -1.047635 -1.051392 0.706272 39 1 0 -1.094145 -0.662640 1.724736 40 1 0 -1.070687 -0.185219 0.041607 41 6 0 -2.292156 -1.915345 0.447083 42 1 0 -2.289824 -2.273736 -0.589961 43 1 0 -2.266736 -2.802399 1.091870 44 6 0 -3.551362 -1.118891 0.706073 45 6 0 -4.121575 -0.457967 -0.312495 46 1 0 -3.677671 -0.552225 -1.302620 47 6 0 -4.029253 -1.109091 2.128639 48 1 0 -4.414322 -2.097086 2.406911 49 1 0 -3.208760 -0.887526 2.819032 50 1 0 -4.816550 -0.379001 2.314270 51 6 0 -5.295597 0.451492 -0.246890 52 1 0 -6.006267 0.252829 -1.048671 53 1 0 -5.820142 0.415453 0.705905 54 17 0 -4.763953 2.167545 -0.483376 55 7 0 4.637146 4.981778 -0.588216 56 1 0 5.646256 4.897791 -0.527958 57 1 0 4.439274 5.569776 -1.394533 58 1 0 4.339078 5.505045 0.231666 59 1 0 3.438518 2.618062 0.960084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2869010 0.1356666 0.1099330 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.2717670800 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000259 0.000020 0.000344 Rot= 1.000000 -0.000024 0.000007 0.000039 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) = -1298.98523259 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17137345D+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 -0.000757073 0.000281587 -0.000132040 2 6 0.000568242 -0.000087324 0.000097694 3 6 0.000073728 -0.000159056 0.000019167 4 6 0.000022038 0.000075692 0.000017805 5 6 -0.000317393 0.000718761 -0.000121944 6 6 0.000635770 -0.000375166 0.000213787 7 1 -0.000231604 0.000256563 -0.000021649 8 1 0.000034078 -0.000030136 0.000019606 9 1 -0.000010555 0.000009492 -0.000041458 10 1 -0.000031573 -0.000095564 -0.000133892 11 1 0.000424157 -0.000313971 0.000031128 12 1 -0.000331341 0.000275188 -0.000005971 13 6 -0.000777890 0.000353873 -0.000036441 14 1 0.000085796 0.000037196 0.000001152 15 1 0.000032969 -0.000050159 0.000025204 16 1 0.000652668 -0.000267955 0.000054411 17 6 0.000720533 -0.000293260 0.000264058 18 1 0.000092715 0.000123392 0.000021088 19 1 -0.000216164 -0.000271178 -0.000039288 20 1 -0.000059283 0.000106029 -0.000168312 21 6 0.000019300 0.000032394 -0.000010452 22 1 -0.000074480 0.000055145 -0.000032571 23 1 -0.000015249 -0.000023486 -0.000016884 24 1 0.000037998 0.000028858 -0.000041126 25 6 -0.000078645 0.000084414 0.000077274 26 1 0.000005124 -0.000006091 -0.000002279 27 1 0.000078931 -0.000035170 -0.000008906 28 6 -0.000172615 0.000051774 -0.000297092 29 1 0.000026364 0.000035675 -0.000025563 30 1 0.000016504 -0.000013460 -0.000006750 31 6 -0.000130871 -0.000133185 0.000004948 32 1 -0.000046024 0.000021861 0.000004811 33 6 0.000106325 -0.000443134 0.000187070 34 6 -0.000229236 0.000329913 0.000172743 35 1 0.000052234 0.000046696 -0.000109234 36 1 0.000015621 -0.000026774 0.000004877 37 1 0.000029756 0.000058744 0.000016990 38 6 0.000137084 -0.000184201 -0.000088327 39 1 0.000040079 0.000059083 0.000123434 40 1 -0.000035321 0.000091598 -0.000054787 41 6 0.000058655 0.000071761 -0.000149692 42 1 0.000010753 0.000011792 0.000013724 43 1 -0.000012165 -0.000096630 0.000046303 44 6 0.000115457 -0.000116833 0.000281935 45 6 -0.000364767 0.000108231 -0.000192671 46 1 -0.000031988 0.000024431 0.000009084 47 6 -0.000373667 -0.000166425 0.000089644 48 1 0.000083002 0.000297867 -0.000107308 49 1 0.000046657 0.000072139 0.000047713 50 1 0.000234367 -0.000185723 -0.000029029 51 6 0.000056911 -0.000304247 0.000652021 52 1 -0.000104690 -0.000160564 -0.000189499 53 1 0.000197004 0.000147886 -0.000483393 54 17 -0.000220827 0.000188569 -0.000018603 55 7 -0.001161221 0.002556674 0.000496146 56 1 -0.000115599 0.000207713 -0.000329308 57 1 0.000742501 -0.001594420 0.002024395 58 1 0.000692643 -0.001271854 -0.002191792 59 1 -0.000245723 -0.000115028 0.000068051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556674 RMS 0.000411056 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 = 0.18523 NET REACTION COORDINATE UP TO THIS POINT = 71.66913 # 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 2.774560 1.166027 -0.478444 2 6 0 1.692959 0.029773 -0.534082 3 6 0 1.648291 -0.911106 0.692747 4 6 0 1.523504 -0.090617 1.984563 5 6 0 2.651175 0.943238 2.085672 6 6 0 2.639690 1.875640 0.882674 7 1 0 0.750350 0.592309 -0.505217 8 1 0 0.579227 0.459958 1.990776 9 1 0 1.521535 -0.756877 2.854455 10 1 0 2.501031 1.519602 3.003913 11 1 0 3.625378 0.456303 2.197210 12 1 0 1.697761 2.441332 0.886757 13 6 0 2.462861 2.203268 -1.569499 14 1 0 3.085338 3.088584 -1.406198 15 1 0 2.681608 1.829359 -2.574188 16 1 0 1.414473 2.517782 -1.539454 17 6 0 4.217088 0.688905 -0.698817 18 1 0 4.329732 0.138617 -1.637491 19 1 0 4.865602 1.566328 -0.764771 20 1 0 4.603982 0.062925 0.105779 21 6 0 2.827422 -1.883761 0.824990 22 1 0 2.589791 -2.673306 1.544461 23 1 0 3.117778 -2.361616 -0.113663 24 1 0 3.710324 -1.375097 1.206409 25 6 0 1.690913 -0.752841 -1.837166 26 1 0 1.629551 -0.095622 -2.706161 27 1 0 2.589522 -1.362657 -1.959300 28 6 0 0.414480 -1.680770 -1.923546 29 1 0 -0.456658 -1.022313 -1.938145 30 1 0 0.448997 -2.281738 -2.833337 31 6 0 0.267254 -1.839224 0.568000 32 1 0 0.339568 -2.567782 1.381377 33 6 0 0.472289 -2.489084 -0.710455 34 6 0 0.878107 -3.895948 -0.800906 35 1 0 1.523748 -4.102494 -1.657963 36 1 0 1.289467 -4.295570 0.125746 37 1 0 -0.063504 -4.441102 -0.993840 38 6 0 -1.047186 -1.050676 0.706308 39 1 0 -1.093338 -0.661807 1.724932 40 1 0 -1.070816 -0.184203 0.041596 41 6 0 -2.291526 -1.914938 0.447202 42 1 0 -2.289398 -2.272176 -0.590157 43 1 0 -2.265685 -2.802731 1.090969 44 6 0 -3.551127 -1.119329 0.707625 45 6 0 -4.123777 -0.460016 -0.311037 46 1 0 -3.680772 -0.554676 -1.301591 47 6 0 -4.028166 -1.108579 2.130429 48 1 0 -4.421646 -2.093331 2.406468 49 1 0 -3.205496 -0.894906 2.821073 50 1 0 -4.808654 -0.372008 2.317627 51 6 0 -5.298228 0.447901 -0.245616 52 1 0 -6.008825 0.245870 -1.047397 53 1 0 -5.822401 0.414471 0.706293 54 17 0 -4.769970 2.165668 -0.485222 55 7 0 4.649161 4.975194 -0.584139 56 1 0 5.658935 4.899738 -0.534835 57 1 0 4.441852 5.537710 -1.400934 58 1 0 4.356585 5.513819 0.222042 59 1 0 3.438599 2.619556 0.960139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2872097 0.1354890 0.1098678 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2111.1518007336 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000236 0.000029 -0.000109 Rot= 1.000000 0.000071 -0.000019 0.000032 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) = -1298.98526748 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16752891D+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 0.000406800 -0.000120237 0.000024983 2 6 -0.000167816 0.000068262 -0.000079390 3 6 0.000104141 0.000052961 0.000007144 4 6 -0.000011211 -0.000041729 0.000023598 5 6 0.000177335 -0.000274332 0.000134532 6 6 -0.000167900 0.000206344 -0.000135552 7 1 -0.000063575 -0.000043167 0.000015828 8 1 -0.000037630 -0.000007844 -0.000000765 9 1 0.000022738 0.000015332 -0.000011803 10 1 0.000002147 -0.000032278 0.000010550 11 1 -0.000198611 0.000178741 -0.000022631 12 1 0.000109520 -0.000135202 0.000010993 13 6 0.000377089 -0.000086035 -0.000001854 14 1 -0.000030881 -0.000028497 0.000029670 15 1 -0.000036581 0.000020367 -0.000008493 16 1 -0.000281187 0.000121503 -0.000015542 17 6 -0.000126141 0.000178269 -0.000035105 18 1 -0.000041501 -0.000053573 -0.000024890 19 1 0.000011721 0.000060787 0.000051194 20 1 0.000007969 -0.000045749 0.000016584 21 6 0.000019864 -0.000158759 0.000000898 22 1 0.000058641 0.000070050 -0.000033401 23 1 -0.000036254 0.000047912 0.000116118 24 1 -0.000050217 -0.000023382 -0.000029406 25 6 0.000035745 -0.000060037 0.000011579 26 1 -0.000013634 0.000025590 -0.000017039 27 1 -0.000000075 0.000017684 -0.000005019 28 6 0.000039500 0.000002136 0.000088061 29 1 -0.000003544 -0.000018236 -0.000007371 30 1 -0.000006039 0.000022455 0.000018308 31 6 0.000009391 0.000023580 0.000143948 32 1 0.000013490 0.000019102 -0.000021336 33 6 0.000006752 0.000185203 -0.000155640 34 6 0.000019070 -0.000149096 -0.000015038 35 1 -0.000049886 0.000033029 0.000010213 36 1 -0.000036047 0.000019039 -0.000023932 37 1 0.000046977 0.000011346 0.000018647 38 6 -0.000052640 0.000068170 -0.000053692 39 1 0.000022172 0.000013102 0.000025143 40 1 -0.000007403 -0.000056465 0.000044776 41 6 -0.000083650 0.000134409 -0.000047162 42 1 -0.000021267 -0.000007569 -0.000026108 43 1 0.000025038 -0.000089192 0.000074409 44 6 0.000001182 0.000058173 -0.000085160 45 6 0.000179928 -0.000079974 0.000025930 46 1 -0.000049197 0.000003781 0.000043887 47 6 0.000018102 0.000073226 0.000088329 48 1 0.000012897 0.000011067 0.000027753 49 1 -0.000064586 -0.000022330 -0.000054413 50 1 0.000045682 -0.000076500 -0.000019466 51 6 -0.000117098 0.000056468 -0.000244949 52 1 0.000072311 0.000055612 0.000092462 53 1 -0.000082709 -0.000037182 0.000149466 54 17 -0.000250341 -0.000154463 -0.000063788 55 7 0.000630580 -0.001185761 -0.000339396 56 1 0.000343670 -0.000115652 0.000170015 57 1 -0.000421330 0.000536042 -0.000763195 58 1 -0.000389274 0.000685575 0.000910598 59 1 0.000077774 0.000027923 -0.000044083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185761 RMS 0.000184174 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 = 0.16393 NET REACTION COORDINATE UP TO THIS POINT = 71.83305 # 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 2.776542 1.165628 -0.477063 2 6 0 1.692745 0.030635 -0.533783 3 6 0 1.648711 -0.910904 0.692816 4 6 0 1.523648 -0.091838 1.985097 5 6 0 2.650893 0.942137 2.087177 6 6 0 2.639740 1.875797 0.883652 7 1 0 0.749926 0.592657 -0.504904 8 1 0 0.579289 0.458807 1.991133 9 1 0 1.522046 -0.757997 2.854508 10 1 0 2.499553 1.517529 3.005774 11 1 0 3.624452 0.458208 2.199152 12 1 0 1.697599 2.438463 0.887116 13 6 0 2.464953 2.204481 -1.567120 14 1 0 3.088837 3.087904 -1.401535 15 1 0 2.680101 1.832368 -2.573139 16 1 0 1.416161 2.523388 -1.535964 17 6 0 4.217807 0.691083 -0.698007 18 1 0 4.331870 0.150782 -1.642586 19 1 0 4.867055 1.569150 -0.750011 20 1 0 4.602101 0.054409 0.100192 21 6 0 2.827399 -1.884301 0.825400 22 1 0 2.590123 -2.674321 1.543762 23 1 0 3.118975 -2.360422 -0.112927 24 1 0 3.709445 -1.375672 1.208420 25 6 0 1.691469 -0.751877 -1.836935 26 1 0 1.629918 -0.094075 -2.705704 27 1 0 2.590232 -1.361373 -1.959100 28 6 0 0.415094 -1.679411 -1.923274 29 1 0 -0.456162 -1.021064 -1.938298 30 1 0 0.449553 -2.279915 -2.833215 31 6 0 0.266897 -1.838758 0.568311 32 1 0 0.339674 -2.567707 1.381074 33 6 0 0.472232 -2.487827 -0.710880 34 6 0 0.878166 -3.895338 -0.802297 35 1 0 1.528879 -4.098800 -1.655929 36 1 0 1.283866 -4.296711 0.125885 37 1 0 -0.061543 -4.440168 -1.003192 38 6 0 -1.048026 -1.050363 0.706448 39 1 0 -1.094099 -0.661848 1.725302 40 1 0 -1.071149 -0.183863 0.042373 41 6 0 -2.292459 -1.914598 0.446481 42 1 0 -2.290692 -2.271154 -0.591252 43 1 0 -2.265622 -2.803407 1.090103 44 6 0 -3.551402 -1.119053 0.707362 45 6 0 -4.124398 -0.460451 -0.311225 46 1 0 -3.683731 -0.556437 -1.302329 47 6 0 -4.027640 -1.108359 2.130632 48 1 0 -4.427358 -2.091114 2.405410 49 1 0 -3.202953 -0.901589 2.820790 50 1 0 -4.802912 -0.367059 2.319958 51 6 0 -5.300324 0.446790 -0.245961 52 1 0 -6.010173 0.245106 -1.047517 53 1 0 -5.825005 0.411562 0.706621 54 17 0 -4.772865 2.164527 -0.485099 55 7 0 4.654840 4.971654 -0.585784 56 1 0 5.669117 4.912402 -0.558364 57 1 0 4.414556 5.491456 -1.427352 58 1 0 4.377179 5.554504 0.203213 59 1 0 3.438515 2.620264 0.960814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2873299 0.1353889 0.1098239 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.9629052826 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000035 0.000116 -0.000280 Rot= 1.000000 0.000075 -0.000027 -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) = -1298.98521743 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16800877D+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 -0.001101114 0.000547511 -0.000059570 2 6 0.000545655 -0.000216048 0.000021301 3 6 -0.000145079 -0.000192379 0.000060204 4 6 -0.000018854 0.000303776 -0.000184522 5 6 -0.000593620 0.000781162 -0.000348511 6 6 0.000621883 -0.000673436 0.000374082 7 1 0.000048615 0.000096196 0.000039461 8 1 0.000021342 -0.000045998 0.000061492 9 1 -0.000040274 -0.000202835 0.000167720 10 1 -0.000037750 0.000107958 -0.000018216 11 1 0.000798687 -0.000540845 0.000050338 12 1 -0.000509716 0.000417595 -0.000005051 13 6 -0.000857766 0.000260193 0.000070237 14 1 0.000124140 0.000059757 -0.000093495 15 1 0.000160846 -0.000031451 -0.000006053 16 1 0.000689328 -0.000342959 0.000121153 17 6 0.000580801 -0.000625464 0.000203468 18 1 0.000108808 0.000142155 0.000052644 19 1 -0.000039039 -0.000117165 -0.000152308 20 1 -0.000108354 0.000211884 -0.000202618 21 6 -0.000012905 0.000351768 0.000049777 22 1 -0.000134620 -0.000114848 0.000124531 23 1 0.000071464 -0.000187616 -0.000280548 24 1 0.000074181 0.000036155 0.000009178 25 6 -0.000050951 0.000200342 -0.000019399 26 1 0.000015123 -0.000074405 0.000044443 27 1 0.000021221 -0.000001188 0.000005781 28 6 -0.000064122 0.000152459 -0.000213185 29 1 0.000026575 0.000015926 0.000028371 30 1 0.000004007 -0.000071476 -0.000053244 31 6 -0.000049321 -0.000061569 -0.000362892 32 1 -0.000032053 -0.000020882 0.000048748 33 6 0.000012034 -0.000322541 0.000379381 34 6 -0.000084395 0.000411114 0.000139429 35 1 0.000107798 -0.000053325 -0.000113638 36 1 0.000058554 -0.000052164 -0.000004193 37 1 -0.000119454 -0.000041022 0.000011048 38 6 0.000166721 -0.000155954 0.000104630 39 1 -0.000035093 -0.000017573 -0.000019999 40 1 -0.000038978 0.000136289 -0.000112551 41 6 0.000289247 -0.000310136 0.000152267 42 1 0.000052620 0.000012668 0.000067071 43 1 -0.000087922 0.000293894 -0.000210678 44 6 -0.000089266 -0.000092830 0.000196965 45 6 -0.000599665 0.000188043 -0.000043050 46 1 0.000172160 0.000013014 -0.000097822 47 6 0.000058478 0.000025649 0.000015373 48 1 0.000059438 0.000077097 -0.000061421 49 1 -0.000043436 0.000007527 0.000004041 50 1 -0.000046616 0.000002160 -0.000008232 51 6 0.000260056 -0.000145769 0.000657308 52 1 -0.000200375 -0.000122407 -0.000241009 53 1 0.000198335 0.000081234 -0.000356940 54 17 -0.000260879 -0.000048593 -0.000014448 55 7 -0.000168712 0.003672382 0.001241461 56 1 -0.001787607 0.000224057 -0.000358318 57 1 0.001098548 -0.001360934 0.002512186 58 1 0.001051431 -0.002579623 -0.003451160 59 1 -0.000140158 -0.000006530 0.000078984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672382 RMS 0.000574400 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 = 0.18420 NET REACTION COORDINATE UP TO THIS POINT = 72.01725 # 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 2.776625 1.166767 -0.475475 2 6 0 1.694328 0.030782 -0.532890 3 6 0 1.648878 -0.911201 0.693595 4 6 0 1.523811 -0.091898 1.986002 5 6 0 2.652065 0.941313 2.088559 6 6 0 2.641313 1.874954 0.886246 7 1 0 0.751810 0.593390 -0.503849 8 1 0 0.579724 0.458876 1.992282 9 1 0 1.521286 -0.758981 2.855386 10 1 0 2.501857 1.516863 3.007252 11 1 0 3.625950 0.454220 2.199966 12 1 0 1.699285 2.440333 0.890323 13 6 0 2.465791 2.205420 -1.565119 14 1 0 3.091448 3.088462 -1.402053 15 1 0 2.681104 1.831942 -2.570738 16 1 0 1.418258 2.523750 -1.532732 17 6 0 4.218648 0.689634 -0.696252 18 1 0 4.331862 0.147347 -1.639603 19 1 0 4.867996 1.567146 -0.752864 20 1 0 4.603466 0.056273 0.103477 21 6 0 2.826687 -1.885576 0.826299 22 1 0 2.587620 -2.674832 1.545602 23 1 0 3.117213 -2.363479 -0.112155 24 1 0 3.709777 -1.377977 1.208617 25 6 0 1.692552 -0.750687 -1.836598 26 1 0 1.631843 -0.092532 -2.705054 27 1 0 2.590961 -1.360787 -1.958855 28 6 0 0.415441 -1.677478 -1.924173 29 1 0 -0.455223 -1.018362 -1.939107 30 1 0 0.450032 -2.277990 -2.834246 31 6 0 0.266572 -1.838007 0.567195 32 1 0 0.338397 -2.567292 1.379943 33 6 0 0.472092 -2.486565 -0.711773 34 6 0 0.877651 -3.893716 -0.803298 35 1 0 1.524305 -4.099032 -1.659880 36 1 0 1.287735 -4.294203 0.123421 37 1 0 -0.063575 -4.438626 -0.998172 38 6 0 -1.047645 -1.049042 0.705619 39 1 0 -1.093670 -0.660207 1.724331 40 1 0 -1.071158 -0.182535 0.041070 41 6 0 -2.291958 -1.913268 0.446079 42 1 0 -2.289900 -2.269558 -0.591654 43 1 0 -2.265406 -2.801892 1.089074 44 6 0 -3.551847 -1.118711 0.707595 45 6 0 -4.126515 -0.461081 -0.310752 46 1 0 -3.685005 -0.556005 -1.301828 47 6 0 -4.027037 -1.107525 2.131115 48 1 0 -4.424658 -2.090540 2.406970 49 1 0 -3.202488 -0.898658 2.820540 50 1 0 -4.803592 -0.367683 2.320314 51 6 0 -5.302783 0.444620 -0.244590 52 1 0 -6.013911 0.240685 -1.045308 53 1 0 -5.825935 0.410025 0.708224 54 17 0 -4.777984 2.162563 -0.486161 55 7 0 4.662523 4.972780 -0.594657 56 1 0 5.673300 4.903381 -0.557572 57 1 0 4.439016 5.519921 -1.418508 58 1 0 4.376999 5.523949 0.205627 59 1 0 3.440575 2.618708 0.964534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2874272 0.1352345 0.1097462 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.8113953315 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000234 -0.000028 0.000182 Rot= 1.000000 0.000010 0.000005 0.000041 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98528025 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16985630D+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 0.000099891 -0.000266809 0.000074824 2 6 0.000037220 0.000067424 0.000121329 3 6 -0.000031453 0.000031305 -0.000159280 4 6 0.000075679 -0.000061444 0.000082701 5 6 0.000049383 -0.000146035 0.000008730 6 6 -0.000062200 0.000183368 -0.000038718 7 1 -0.000063720 -0.000009552 0.000028166 8 1 -0.000047619 0.000040187 0.000011440 9 1 0.000012196 0.000046598 -0.000067473 10 1 -0.000014747 -0.000008080 0.000022563 11 1 -0.000084385 0.000077396 -0.000026988 12 1 0.000100681 -0.000072193 0.000042529 13 6 0.000133140 0.000071526 -0.000064861 14 1 -0.000023451 -0.000003635 0.000002292 15 1 -0.000009490 0.000019001 0.000026657 16 1 -0.000078046 0.000013355 -0.000001897 17 6 -0.000023820 0.000154588 -0.000108370 18 1 0.000034782 -0.000024938 0.000030913 19 1 0.000043990 0.000003426 -0.000046508 20 1 -0.000028995 -0.000069674 0.000052457 21 6 -0.000017792 -0.000008051 -0.000003585 22 1 0.000037847 0.000063108 -0.000053154 23 1 -0.000021990 0.000022080 0.000059548 24 1 -0.000010273 -0.000008864 -0.000020525 25 6 0.000049554 0.000010347 0.000004228 26 1 -0.000001012 -0.000023410 0.000029166 27 1 -0.000008614 -0.000000238 -0.000001392 28 6 0.000012943 0.000036110 -0.000029453 29 1 0.000014519 -0.000023605 0.000013583 30 1 -0.000005127 0.000020665 -0.000000629 31 6 0.000035604 0.000023598 0.000123611 32 1 -0.000025585 0.000003633 -0.000025927 33 6 0.000012338 -0.000044192 -0.000032234 34 6 -0.000008800 0.000044566 -0.000056484 35 1 -0.000023977 0.000003995 0.000025288 36 1 0.000008018 -0.000022065 0.000010597 37 1 -0.000003717 0.000004565 0.000015288 38 6 0.000004343 0.000060758 0.000002632 39 1 0.000001739 -0.000016787 -0.000008873 40 1 0.000002308 -0.000011242 0.000010326 41 6 -0.000001560 -0.000029377 0.000028123 42 1 -0.000019833 0.000000396 0.000004402 43 1 0.000002984 0.000021610 -0.000002561 44 6 0.000070255 -0.000050417 0.000066535 45 6 -0.000050229 -0.000006621 -0.000078257 46 1 0.000005692 0.000005301 -0.000008040 47 6 0.000064153 0.000008919 -0.000043290 48 1 -0.000007627 -0.000078153 -0.000001460 49 1 0.000050771 0.000035940 0.000060403 50 1 -0.000080607 0.000053395 -0.000005733 51 6 -0.000151785 -0.000107243 -0.000004118 52 1 0.000041081 0.000009691 0.000054638 53 1 0.000020491 0.000031237 -0.000035424 54 17 -0.000232986 0.000028614 -0.000049737 55 7 0.000237974 -0.000829070 -0.000766837 56 1 0.000242166 0.000013413 0.000074650 57 1 -0.000036224 0.000159359 -0.000283595 58 1 -0.000280384 0.000587092 0.000947351 59 1 -0.000045694 -0.000034869 -0.000009567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947351 RMS 0.000138244 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 = 0.15683 NET REACTION COORDINATE UP TO THIS POINT = 72.17408 # 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 2.777535 1.166064 -0.476188 2 6 0 1.693598 0.031961 -0.532741 3 6 0 1.648786 -0.910118 0.693029 4 6 0 1.524678 -0.091555 1.985722 5 6 0 2.652254 0.941688 2.088287 6 6 0 2.642106 1.875590 0.885270 7 1 0 0.750930 0.594829 -0.503984 8 1 0 0.580594 0.460043 1.992434 9 1 0 1.523071 -0.757983 2.854432 10 1 0 2.501270 1.516922 3.006970 11 1 0 3.625465 0.456547 2.200376 12 1 0 1.701313 2.440830 0.889625 13 6 0 2.466622 2.206042 -1.566248 14 1 0 3.088814 3.091104 -1.401864 15 1 0 2.683926 1.833248 -2.571439 16 1 0 1.417494 2.521754 -1.536939 17 6 0 4.218833 0.689332 -0.696939 18 1 0 4.330666 0.131871 -1.631530 19 1 0 4.867975 1.565759 -0.769299 20 1 0 4.605721 0.066534 0.111007 21 6 0 2.826915 -1.883720 0.825009 22 1 0 2.589577 -2.673032 1.544121 23 1 0 3.116878 -2.360913 -0.113311 24 1 0 3.710199 -1.375481 1.206286 25 6 0 1.692055 -0.750352 -1.836235 26 1 0 1.631321 -0.092332 -2.704671 27 1 0 2.590255 -1.360722 -1.958531 28 6 0 0.415018 -1.677238 -1.923963 29 1 0 -0.455726 -1.018363 -1.938418 30 1 0 0.449548 -2.277125 -2.834295 31 6 0 0.267360 -1.837181 0.567874 32 1 0 0.338869 -2.566454 1.380459 33 6 0 0.472229 -2.486353 -0.711642 34 6 0 0.877500 -3.893451 -0.802861 35 1 0 1.517626 -4.101626 -1.663453 36 1 0 1.294677 -4.291182 0.122262 37 1 0 -0.065487 -4.438944 -0.987732 38 6 0 -1.047037 -1.048149 0.705717 39 1 0 -1.093102 -0.658758 1.724199 40 1 0 -1.070365 -0.182159 0.040815 41 6 0 -2.291333 -1.913028 0.446984 42 1 0 -2.289818 -2.270480 -0.590342 43 1 0 -2.263771 -2.801085 1.091321 44 6 0 -3.551088 -1.118678 0.708231 45 6 0 -4.127389 -0.462353 -0.310687 46 1 0 -3.687191 -0.557869 -1.302196 47 6 0 -4.026019 -1.106856 2.131778 48 1 0 -4.410708 -2.094060 2.411631 49 1 0 -3.204018 -0.883132 2.820603 50 1 0 -4.812318 -0.376162 2.317388 51 6 0 -5.304710 0.442549 -0.244708 52 1 0 -6.015049 0.237758 -1.044887 53 1 0 -5.827382 0.410161 0.707924 54 17 0 -4.781567 2.162159 -0.487146 55 7 0 4.665643 4.969456 -0.595424 56 1 0 5.676564 4.873409 -0.545293 57 1 0 4.468328 5.567164 -1.394075 58 1 0 4.381737 5.490993 0.234588 59 1 0 3.441770 2.618227 0.963588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2875725 0.1351529 0.1097143 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.7162873841 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000240 -0.000011 0.000336 Rot= 1.000000 -0.000043 0.000020 0.000029 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) = -1298.98522291 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17042297D+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 -0.000558299 0.000956953 -0.000235759 2 6 0.000197977 -0.000208688 -0.000208200 3 6 -0.000149552 -0.000126649 0.000193019 4 6 -0.000258304 0.000528694 -0.000335040 5 6 -0.000414622 0.000588082 -0.000247404 6 6 0.000336752 -0.000703735 0.000207846 7 1 0.000183426 -0.000037090 0.000035283 8 1 0.000120336 -0.000171185 0.000052079 9 1 -0.000068187 -0.000335475 0.000377623 10 1 -0.000040744 0.000108502 0.000029885 11 1 0.000683964 -0.000432288 0.000041533 12 1 -0.000461578 0.000285180 -0.000070371 13 6 -0.000506676 -0.000240082 0.000176292 14 1 0.000190268 0.000067895 -0.000024479 15 1 0.000155621 -0.000012302 -0.000121337 16 1 0.000294128 -0.000139882 0.000125039 17 6 0.000348599 -0.000757604 0.000336380 18 1 -0.000094969 0.000125207 -0.000115313 19 1 -0.000047540 0.000043021 0.000125163 20 1 0.000059057 0.000291703 -0.000211371 21 6 0.000234262 0.000303344 0.000039197 22 1 -0.000076171 -0.000122804 0.000155922 23 1 0.000088327 -0.000175994 -0.000260782 24 1 -0.000055834 -0.000031349 -0.000035589 25 6 -0.000068763 0.000116294 0.000013008 26 1 0.000006831 0.000002789 -0.000052255 27 1 -0.000000343 0.000048342 0.000030678 28 6 -0.000021290 0.000059380 0.000087110 29 1 -0.000020844 0.000034449 0.000006688 30 1 -0.000001182 -0.000061827 -0.000036409 31 6 -0.000030878 0.000021444 -0.000382604 32 1 0.000029135 -0.000039199 0.000062448 33 6 -0.000026547 0.000139484 0.000124343 34 6 0.000039132 -0.000074539 0.000199033 35 1 -0.000010733 0.000027157 -0.000018673 36 1 -0.000093949 0.000015438 -0.000125456 37 1 0.000021649 0.000006386 0.000000253 38 6 -0.000004026 -0.000176308 0.000056161 39 1 -0.000002563 -0.000022691 -0.000007228 40 1 -0.000035397 0.000068086 -0.000071760 41 6 0.000199893 -0.000089853 0.000177716 42 1 0.000029125 0.000011563 -0.000000224 43 1 -0.000057874 0.000189538 -0.000156843 44 6 -0.000363061 0.000195971 -0.000271481 45 6 -0.000044615 -0.000065960 0.000373855 46 1 0.000075985 -0.000026874 -0.000026595 47 6 0.000193745 0.000158573 0.000159648 48 1 0.000033351 0.000073098 0.000053711 49 1 -0.000223802 -0.000125706 -0.000179352 50 1 0.000019236 -0.000080801 -0.000007349 51 6 0.000547838 0.000292179 0.000099721 52 1 -0.000285420 -0.000043293 -0.000290494 53 1 -0.000107484 -0.000152161 0.000201273 54 17 -0.000268583 -0.000330679 -0.000084017 55 7 0.000192599 0.003348291 0.003201615 56 1 -0.002048124 0.000406594 -0.000370598 57 1 0.000570913 -0.001282716 0.001664690 58 1 0.001430154 -0.002579768 -0.004486508 59 1 0.000165652 0.000133862 0.000026274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486508 RMS 0.000619260 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 = 0.18630 NET REACTION COORDINATE UP TO THIS POINT = 72.36038 # 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 2.777008 1.167676 -0.477390 2 6 0 1.694561 0.031898 -0.533750 3 6 0 1.648628 -0.909444 0.692866 4 6 0 1.523334 -0.089569 1.984975 5 6 0 2.651909 0.943497 2.086903 6 6 0 2.641787 1.876327 0.884091 7 1 0 0.752339 0.594515 -0.504784 8 1 0 0.579414 0.461296 1.990733 9 1 0 1.520143 -0.756485 2.854945 10 1 0 2.501405 1.519922 3.005109 11 1 0 3.625893 0.455789 2.198987 12 1 0 1.700323 2.442671 0.887742 13 6 0 2.466494 2.205193 -1.568079 14 1 0 3.088346 3.090791 -1.403043 15 1 0 2.687897 1.832809 -2.572865 16 1 0 1.417636 2.519101 -1.540012 17 6 0 4.219040 0.689527 -0.697245 18 1 0 4.330185 0.135127 -1.633858 19 1 0 4.867881 1.566517 -0.766421 20 1 0 4.605789 0.066428 0.109368 21 6 0 2.827675 -1.882194 0.825533 22 1 0 2.590246 -2.671968 1.544871 23 1 0 3.118163 -2.360059 -0.113212 24 1 0 3.710237 -1.373664 1.207554 25 6 0 1.692424 -0.749961 -1.837214 26 1 0 1.631745 -0.092365 -2.705992 27 1 0 2.590457 -1.360424 -1.959304 28 6 0 0.414918 -1.676573 -1.924194 29 1 0 -0.455491 -1.017149 -1.938102 30 1 0 0.448701 -2.276675 -2.834477 31 6 0 0.267369 -1.836472 0.566911 32 1 0 0.339286 -2.565879 1.379605 33 6 0 0.472068 -2.485582 -0.711990 34 6 0 0.876951 -3.892872 -0.802426 35 1 0 1.516674 -4.101508 -1.662998 36 1 0 1.293547 -4.290632 0.122636 37 1 0 -0.066361 -4.438023 -0.986998 38 6 0 -1.047335 -1.047984 0.705803 39 1 0 -1.092574 -0.659344 1.724466 40 1 0 -1.071395 -0.181523 0.041037 41 6 0 -2.291580 -1.912328 0.447419 42 1 0 -2.290386 -2.269313 -0.590117 43 1 0 -2.264701 -2.800090 1.090875 44 6 0 -3.552404 -1.118890 0.708774 45 6 0 -4.128555 -0.462703 -0.309492 46 1 0 -3.687409 -0.557858 -1.300892 47 6 0 -4.024995 -1.106702 2.132990 48 1 0 -4.378896 -2.103283 2.424742 49 1 0 -3.208384 -0.850913 2.817983 50 1 0 -4.834239 -0.398536 2.312494 51 6 0 -5.305724 0.441827 -0.242679 52 1 0 -6.019266 0.235552 -1.041190 53 1 0 -5.826562 0.407598 0.711859 54 17 0 -4.783925 2.160170 -0.488112 55 7 0 4.674053 4.965558 -0.588879 56 1 0 5.681785 4.877168 -0.542961 57 1 0 4.471557 5.542126 -1.397171 58 1 0 4.390316 5.496636 0.223705 59 1 0 3.441957 2.619387 0.962251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2878078 0.1350594 0.1096905 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.7589984982 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000098 0.000003 -0.000051 Rot= 1.000000 0.000062 -0.000016 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) = -1298.98526890 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16912087D+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 0.000216259 -0.000361229 0.000107273 2 6 0.000003438 0.000056723 -0.000002177 3 6 0.000124902 0.000038331 -0.000011381 4 6 0.000175972 -0.000170034 0.000174147 5 6 0.000153338 -0.000310661 0.000185850 6 6 0.000068360 0.000362068 -0.000124020 7 1 -0.000198748 0.000100939 -0.000001838 8 1 -0.000096401 0.000089946 0.000005528 9 1 0.000061588 0.000198471 -0.000249439 10 1 0.000037842 -0.000050648 -0.000013780 11 1 -0.000337016 0.000241939 -0.000023991 12 1 0.000111183 -0.000076371 0.000036851 13 6 0.000301175 0.000168174 -0.000105556 14 1 -0.000062919 -0.000054092 -0.000002919 15 1 -0.000082584 -0.000022760 0.000064613 16 1 -0.000142586 0.000082174 -0.000016244 17 6 -0.000133994 0.000129112 -0.000142448 18 1 0.000043012 0.000082420 0.000046812 19 1 -0.000004444 0.000011508 -0.000015109 20 1 0.000085675 -0.000150069 0.000118961 21 6 -0.000071959 -0.000293684 -0.000104736 22 1 -0.000005952 0.000083498 -0.000045536 23 1 -0.000017703 0.000095230 0.000185153 24 1 0.000026716 0.000024450 -0.000062592 25 6 -0.000045733 -0.000053665 0.000066380 26 1 -0.000011339 0.000032691 -0.000001688 27 1 0.000043255 -0.000042931 -0.000022738 28 6 -0.000009882 0.000069164 -0.000058538 29 1 0.000004659 -0.000001476 -0.000020685 30 1 -0.000000657 -0.000016413 -0.000026822 31 6 -0.000072853 -0.000024505 0.000178809 32 1 -0.000003948 0.000034544 -0.000013794 33 6 0.000084689 -0.000019164 -0.000010773 34 6 -0.000157482 0.000004396 0.000011795 35 1 0.000065425 -0.000023161 -0.000085113 36 1 0.000011097 0.000002657 0.000023845 37 1 0.000039126 0.000023207 -0.000016558 38 6 0.000089660 0.000128285 -0.000092137 39 1 -0.000004434 0.000030923 0.000046480 40 1 0.000017863 -0.000045751 0.000066922 41 6 -0.000083570 0.000149538 -0.000196832 42 1 0.000031766 0.000000060 0.000014707 43 1 0.000044495 -0.000202817 0.000114976 44 6 0.000220542 -0.000185948 0.000334140 45 6 -0.000107340 0.000063423 -0.000288228 46 1 -0.000073238 0.000019962 0.000077751 47 6 -0.000343078 -0.000181691 0.000597610 48 1 0.000226720 0.000810648 -0.000230614 49 1 -0.000505839 -0.000134700 -0.000348051 50 1 0.000613079 -0.000463028 0.000007334 51 6 -0.000493520 -0.000182424 0.000033906 52 1 0.000273910 0.000071399 0.000186159 53 1 0.000131811 0.000141525 -0.000305119 54 17 -0.000243438 -0.000082923 -0.000021660 55 7 -0.000083799 -0.001484311 -0.001362697 56 1 0.001346376 -0.000229262 0.000146934 57 1 -0.000371446 0.000361941 -0.000787355 58 1 -0.000745871 0.001254419 0.001996074 59 1 -0.000142156 -0.000100045 -0.000017841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996074 RMS 0.000317463 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 = 0.16053 NET REACTION COORDINATE UP TO THIS POINT = 72.52091 # 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 2.777873 1.166658 -0.476231 2 6 0 1.694378 0.032512 -0.533326 3 6 0 1.649258 -0.909100 0.692895 4 6 0 1.524550 -0.089978 1.985231 5 6 0 2.652186 0.943164 2.087791 6 6 0 2.641927 1.876699 0.884868 7 1 0 0.751737 0.596216 -0.504603 8 1 0 0.580521 0.461822 1.991352 9 1 0 1.522488 -0.756058 2.854071 10 1 0 2.501487 1.518964 3.006198 11 1 0 3.625593 0.457701 2.199719 12 1 0 1.700030 2.441340 0.888748 13 6 0 2.468485 2.206076 -1.567119 14 1 0 3.093423 3.088923 -1.402780 15 1 0 2.685709 1.832035 -2.571910 16 1 0 1.420635 2.524036 -1.536980 17 6 0 4.219832 0.690337 -0.696009 18 1 0 4.334483 0.152153 -1.641499 19 1 0 4.869418 1.568048 -0.748121 20 1 0 4.603327 0.053225 0.102579 21 6 0 2.826707 -1.883847 0.825364 22 1 0 2.587192 -2.673823 1.543291 23 1 0 3.118411 -2.360104 -0.113131 24 1 0 3.709525 -1.376599 1.208994 25 6 0 1.692596 -0.749492 -1.836861 26 1 0 1.632361 -0.091184 -2.705293 27 1 0 2.590761 -1.360172 -1.959281 28 6 0 0.414906 -1.675464 -1.924534 29 1 0 -0.455319 -1.015724 -1.938556 30 1 0 0.448631 -2.275569 -2.834870 31 6 0 0.267369 -1.836274 0.567499 32 1 0 0.339144 -2.565667 1.379949 33 6 0 0.472011 -2.484958 -0.712050 34 6 0 0.876214 -3.892319 -0.804275 35 1 0 1.519868 -4.099783 -1.662798 36 1 0 1.289121 -4.292704 0.121434 37 1 0 -0.066491 -4.435990 -0.995313 38 6 0 -1.046500 -1.046981 0.706919 39 1 0 -1.092706 -0.660193 1.726363 40 1 0 -1.069947 -0.179281 0.044260 41 6 0 -2.290813 -1.911337 0.446722 42 1 0 -2.288845 -2.265774 -0.591517 43 1 0 -2.262713 -2.801336 1.088297 44 6 0 -3.551894 -1.119202 0.709835 45 6 0 -4.130225 -0.463887 -0.309094 46 1 0 -3.689312 -0.559195 -1.300315 47 6 0 -4.024641 -1.106613 2.133784 48 1 0 -4.356442 -2.107301 2.432313 49 1 0 -3.214305 -0.826206 2.816683 50 1 0 -4.848236 -0.415265 2.307863 51 6 0 -5.308087 0.440181 -0.244829 52 1 0 -6.016148 0.234810 -1.046353 53 1 0 -5.832154 0.409505 0.706154 54 17 0 -4.785856 2.160131 -0.488043 55 7 0 4.676173 4.962836 -0.589042 56 1 0 5.690088 4.886285 -0.563049 57 1 0 4.446445 5.501207 -1.417883 58 1 0 4.405562 5.530009 0.212891 59 1 0 3.439993 2.620656 0.962745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2878476 0.1349973 0.1096650 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.5602213790 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000046 0.000107 -0.000293 Rot= 1.000000 0.000062 -0.000015 -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) = -1298.98524639 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17379298D+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 -0.000171000 0.000742051 -0.000027506 2 6 -0.000055448 0.000055477 -0.000124345 3 6 -0.000159025 -0.000226535 0.000023324 4 6 -0.000243493 0.000508544 -0.000356421 5 6 -0.000208211 0.000498104 -0.000196157 6 6 -0.000236184 -0.000504990 0.000050535 7 1 0.000314658 -0.000235596 0.000028730 8 1 0.000152004 -0.000202879 0.000032567 9 1 -0.000070600 -0.000383399 0.000436057 10 1 -0.000050080 0.000036157 0.000042603 11 1 0.000529853 -0.000325651 0.000033541 12 1 -0.000189538 0.000064922 -0.000043795 13 6 -0.000071885 -0.000415298 0.000253463 14 1 0.000098677 0.000114748 0.000053551 15 1 0.000021047 0.000017152 -0.000110274 16 1 0.000014562 -0.000012879 0.000037888 17 6 0.000266198 -0.000281357 0.000270777 18 1 0.000057922 -0.000123334 0.000043119 19 1 -0.000005457 -0.000035911 -0.000009725 20 1 -0.000183788 0.000287622 -0.000420551 21 6 0.000165451 0.000304346 0.000110504 22 1 -0.000003290 -0.000053249 0.000062985 23 1 -0.000009180 -0.000113470 -0.000159638 24 1 -0.000043097 -0.000048589 0.000012751 25 6 0.000025188 0.000067584 -0.000082260 26 1 -0.000008965 -0.000060278 0.000023513 27 1 -0.000067169 0.000080659 0.000054382 28 6 0.000026028 0.000006354 0.000212530 29 1 0.000016311 -0.000033495 0.000007466 30 1 -0.000001576 -0.000005207 0.000005791 31 6 0.000029900 0.000097752 -0.000243913 32 1 0.000026286 -0.000045184 0.000037981 33 6 -0.000096136 0.000202405 -0.000101239 34 6 0.000173809 -0.000068243 0.000011140 35 1 -0.000108856 0.000115248 0.000096809 36 1 -0.000077053 0.000000670 -0.000048380 37 1 -0.000023517 -0.000039161 0.000034108 38 6 -0.000159743 -0.000151709 0.000171005 39 1 0.000087665 -0.000021124 -0.000010240 40 1 -0.000011745 0.000050553 -0.000122960 41 6 0.000142613 0.000017543 0.000205378 42 1 -0.000048702 -0.000028048 -0.000068364 43 1 -0.000018478 0.000208585 -0.000120713 44 6 -0.000564697 0.000351244 -0.000652348 45 6 0.000282237 -0.000305068 0.000617401 46 1 0.000021757 -0.000033582 -0.000058505 47 6 0.000394517 0.000280901 0.000339186 48 1 -0.000004507 0.000094345 0.000071040 49 1 -0.000437158 -0.000312158 -0.000309602 50 1 0.000113897 -0.000073113 0.000004544 51 6 0.000879756 0.000464250 -0.000281443 52 1 -0.000504253 -0.000108550 -0.000427722 53 1 -0.000337050 -0.000266654 0.000677437 54 17 -0.000206991 -0.000326325 -0.000070710 55 7 0.001516438 0.001625486 0.002975341 56 1 -0.002514992 0.000323898 -0.000098727 57 1 0.000161597 0.000096503 0.000401341 58 1 0.001016119 -0.002105899 -0.003318986 59 1 0.000357374 0.000233834 0.000025737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318986 RMS 0.000509239 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 = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 72.69809 # 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 2.778915 1.168174 -0.474130 2 6 0 1.695380 0.033402 -0.532528 3 6 0 1.649470 -0.909555 0.693125 4 6 0 1.525356 -0.091017 1.986147 5 6 0 2.654226 0.941501 2.089536 6 6 0 2.643881 1.875844 0.887905 7 1 0 0.753307 0.596429 -0.503204 8 1 0 0.581668 0.460206 1.993063 9 1 0 1.522499 -0.759042 2.854928 10 1 0 2.504503 1.516504 3.008676 11 1 0 3.627869 0.453723 2.200547 12 1 0 1.701958 2.441010 0.892216 13 6 0 2.469019 2.207831 -1.562698 14 1 0 3.098485 3.088530 -1.400473 15 1 0 2.680141 1.833842 -2.569008 16 1 0 1.422664 2.530484 -1.527725 17 6 0 4.220419 0.690178 -0.695820 18 1 0 4.334597 0.153624 -1.642316 19 1 0 4.870998 1.567367 -0.745836 20 1 0 4.603472 0.050806 0.099759 21 6 0 2.826794 -1.884129 0.825079 22 1 0 2.586901 -2.674604 1.542752 23 1 0 3.117747 -2.360559 -0.113851 24 1 0 3.709692 -1.377668 1.209369 25 6 0 1.692901 -0.747625 -1.836457 26 1 0 1.632832 -0.089430 -2.704778 27 1 0 2.590747 -1.358491 -1.958826 28 6 0 0.414793 -1.672973 -1.924150 29 1 0 -0.455143 -1.012950 -1.938237 30 1 0 0.448381 -2.272829 -2.834710 31 6 0 0.266423 -1.835162 0.567103 32 1 0 0.338124 -2.565311 1.379118 33 6 0 0.471382 -2.482857 -0.712471 34 6 0 0.876406 -3.889993 -0.804932 35 1 0 1.520873 -4.095643 -1.662844 36 1 0 1.288325 -4.290775 0.120837 37 1 0 -0.065752 -4.434204 -0.997271 38 6 0 -1.047376 -1.045867 0.707053 39 1 0 -1.092093 -0.658328 1.726176 40 1 0 -1.071019 -0.178820 0.043166 41 6 0 -2.291507 -1.910340 0.447494 42 1 0 -2.289676 -2.266286 -0.590488 43 1 0 -2.263527 -2.799395 1.089888 44 6 0 -3.553232 -1.118259 0.709033 45 6 0 -4.130725 -0.464715 -0.310205 46 1 0 -3.689980 -0.561354 -1.301375 47 6 0 -4.024914 -1.104211 2.133562 48 1 0 -4.383811 -2.096840 2.424805 49 1 0 -3.208532 -0.854013 2.817552 50 1 0 -4.828301 -0.392666 2.314376 51 6 0 -5.309579 0.438038 -0.246160 52 1 0 -6.019121 0.230484 -1.047487 53 1 0 -5.834266 0.402697 0.706098 54 17 0 -4.790148 2.156918 -0.488260 55 7 0 4.684025 4.960595 -0.596613 56 1 0 5.694693 4.892389 -0.572453 57 1 0 4.448520 5.497703 -1.425241 58 1 0 4.409244 5.521611 0.200522 59 1 0 3.443521 2.619458 0.966678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2881134 0.1348574 0.1096130 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.5992081238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000112 0.000019 -0.000023 Rot= 1.000000 0.000037 -0.000014 0.000028 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) = -1298.98528847 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17193628D+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 -0.000020260 -0.000302794 0.000046542 2 6 0.000126826 -0.000063896 0.000114307 3 6 -0.000076861 0.000228244 -0.000012006 4 6 0.000107295 -0.000124258 0.000189841 5 6 0.000083078 -0.000222070 0.000041634 6 6 0.000171165 0.000150190 -0.000027085 7 1 -0.000136392 0.000073988 0.000044076 8 1 -0.000108305 0.000085309 0.000017383 9 1 0.000015994 0.000100858 -0.000094422 10 1 -0.000032311 -0.000025117 0.000012742 11 1 -0.000104381 0.000097709 -0.000037535 12 1 0.000013869 0.000019674 0.000041197 13 6 0.000044016 0.000338123 -0.000127725 14 1 -0.000098688 -0.000128000 -0.000063681 15 1 0.000037802 0.000051745 0.000032135 16 1 0.000041227 -0.000069651 0.000018093 17 6 0.000098144 0.000234719 -0.000128261 18 1 -0.000046352 -0.000003425 -0.000022601 19 1 -0.000000669 -0.000084840 -0.000053736 20 1 -0.000019585 -0.000051760 0.000177205 21 6 0.000008568 -0.000162023 0.000068585 22 1 0.000036789 0.000049527 -0.000036649 23 1 0.000035683 -0.000010716 0.000002598 24 1 -0.000024342 -0.000001945 -0.000048412 25 6 0.000082838 0.000011370 0.000009087 26 1 -0.000010608 0.000028537 -0.000031438 27 1 0.000001440 -0.000013825 -0.000008105 28 6 0.000001281 0.000043004 -0.000114873 29 1 -0.000007861 -0.000006591 0.000014529 30 1 0.000000325 0.000021435 0.000008630 31 6 0.000082288 -0.000044980 0.000038308 32 1 0.000000088 0.000031825 -0.000019741 33 6 -0.000012431 -0.000020258 0.000069369 34 6 -0.000058911 0.000029711 -0.000007717 35 1 0.000032062 -0.000023497 -0.000057755 36 1 0.000002093 -0.000017456 0.000030655 37 1 0.000000015 -0.000021878 0.000004615 38 6 0.000040387 0.000050541 -0.000102199 39 1 -0.000053269 0.000026262 0.000032557 40 1 -0.000012677 -0.000006234 0.000032085 41 6 -0.000057850 -0.000041337 -0.000031507 42 1 0.000033383 0.000033820 0.000064927 43 1 -0.000032435 0.000039836 -0.000001405 44 6 0.000310852 -0.000130639 0.000244875 45 6 -0.000204734 0.000048312 -0.000123405 46 1 0.000034683 0.000008354 -0.000056425 47 6 -0.000026499 -0.000101332 -0.000526518 48 1 -0.000202770 -0.000472988 0.000051698 49 1 0.000598443 0.000178347 0.000385118 50 1 -0.000423200 0.000425811 0.000045445 51 6 -0.000338819 -0.000342061 0.000162748 52 1 0.000083331 0.000081324 0.000074924 53 1 0.000142508 0.000028398 -0.000177308 54 17 -0.000174296 0.000144196 -0.000092021 55 7 -0.000512983 -0.000300844 -0.001694369 56 1 0.000764341 -0.000038486 0.000054015 57 1 0.000248361 -0.000342801 0.000650560 58 1 -0.000327448 0.000635451 0.000955587 59 1 -0.000154237 -0.000120920 -0.000039170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694369 RMS 0.000223553 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 = 0.16571 NET REACTION COORDINATE UP TO THIS POINT = 72.86379 # 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 2.778911 1.167919 -0.474472 2 6 0 1.695543 0.033688 -0.531776 3 6 0 1.649572 -0.908817 0.693784 4 6 0 1.525702 -0.091036 1.987090 5 6 0 2.654287 0.941114 2.089917 6 6 0 2.644892 1.875871 0.887814 7 1 0 0.753277 0.597541 -0.502280 8 1 0 0.581804 0.461243 1.994050 9 1 0 1.523405 -0.758059 2.855580 10 1 0 2.503413 1.516216 3.008814 11 1 0 3.627455 0.454314 2.201662 12 1 0 1.703735 2.442765 0.892862 13 6 0 2.468713 2.209407 -1.563033 14 1 0 3.094584 3.091451 -1.399738 15 1 0 2.682417 1.837001 -2.569156 16 1 0 1.421742 2.528255 -1.529504 17 6 0 4.220530 0.690383 -0.695867 18 1 0 4.332375 0.143350 -1.636641 19 1 0 4.870448 1.566771 -0.757640 20 1 0 4.604630 0.059656 0.107121 21 6 0 2.826886 -1.884402 0.825534 22 1 0 2.587781 -2.673946 1.544154 23 1 0 3.117616 -2.361605 -0.113079 24 1 0 3.710440 -1.377310 1.207872 25 6 0 1.693197 -0.747027 -1.836250 26 1 0 1.632713 -0.088035 -2.704219 27 1 0 2.590887 -1.358029 -1.959302 28 6 0 0.415003 -1.672540 -1.924618 29 1 0 -0.455156 -1.012700 -1.938186 30 1 0 0.448887 -2.271899 -2.835384 31 6 0 0.267110 -1.834687 0.567087 32 1 0 0.338433 -2.564535 1.379269 33 6 0 0.471849 -2.482740 -0.712663 34 6 0 0.876640 -3.890011 -0.804984 35 1 0 1.518009 -4.097199 -1.665234 36 1 0 1.292267 -4.288936 0.120183 37 1 0 -0.065941 -4.435306 -0.992046 38 6 0 -1.047087 -1.045707 0.706252 39 1 0 -1.093474 -0.656675 1.725011 40 1 0 -1.071279 -0.179170 0.041885 41 6 0 -2.291233 -1.910906 0.447576 42 1 0 -2.289236 -2.267671 -0.589843 43 1 0 -2.264293 -2.798838 1.091108 44 6 0 -3.551601 -1.117786 0.709269 45 6 0 -4.131907 -0.465593 -0.310713 46 1 0 -3.692659 -0.562278 -1.302723 47 6 0 -4.025012 -1.103776 2.133285 48 1 0 -4.426395 -2.086317 2.409579 49 1 0 -3.196694 -0.896796 2.821674 50 1 0 -4.799183 -0.359760 2.323529 51 6 0 -5.311205 0.435961 -0.243891 52 1 0 -6.022603 0.229368 -1.042241 53 1 0 -5.830936 0.402656 0.709926 54 17 0 -4.792395 2.156934 -0.489323 55 7 0 4.685675 4.959584 -0.599429 56 1 0 5.698097 4.875834 -0.567906 57 1 0 4.469080 5.521388 -1.412375 58 1 0 4.412917 5.507523 0.213258 59 1 0 3.444178 2.618382 0.966375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2881196 0.1347980 0.1095796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.3647620221 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000128 0.000018 0.000222 Rot= 1.000000 -0.000032 0.000007 0.000033 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) = -1298.98527139 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17003498D+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 0.000115340 0.000666973 -0.000053990 2 6 -0.000116900 0.000155530 -0.000188725 3 6 0.000022883 -0.000361040 -0.000031591 4 6 -0.000319338 0.000474323 -0.000381999 5 6 -0.000147208 0.000425653 -0.000079962 6 6 -0.000541611 -0.000304578 0.000098328 7 1 0.000158738 -0.000165473 0.000000902 8 1 0.000233112 -0.000215188 0.000030993 9 1 -0.000044909 -0.000269749 0.000264450 10 1 0.000052948 0.000040505 0.000005724 11 1 0.000317184 -0.000179948 0.000026399 12 1 0.000074214 -0.000146756 -0.000023403 13 6 -0.000058472 -0.000664973 0.000152472 14 1 0.000302922 0.000254843 0.000118058 15 1 0.000069480 -0.000042877 -0.000108593 16 1 -0.000320304 0.000070937 0.000015467 17 6 -0.000086546 -0.000469112 0.000218764 18 1 0.000029362 -0.000021177 0.000021783 19 1 0.000080454 0.000150478 0.000062668 20 1 0.000032481 0.000186275 -0.000295890 21 6 0.000127123 0.000298891 -0.000034036 22 1 -0.000015400 -0.000022080 0.000051885 23 1 -0.000067087 -0.000007664 -0.000031930 24 1 -0.000088216 -0.000060605 -0.000013477 25 6 -0.000129893 0.000083540 0.000017836 26 1 0.000030189 -0.000059522 0.000082200 27 1 -0.000008015 0.000036663 0.000030108 28 6 0.000024441 -0.000005003 0.000228540 29 1 0.000043765 -0.000019735 -0.000011951 30 1 -0.000016507 -0.000034323 -0.000010487 31 6 -0.000014679 0.000034446 -0.000022835 32 1 0.000016273 -0.000045390 0.000004208 33 6 -0.000059820 0.000111169 -0.000137614 34 6 0.000123962 -0.000027201 -0.000002108 35 1 -0.000089325 0.000046422 0.000130232 36 1 -0.000032232 -0.000006709 -0.000081465 37 1 -0.000025935 0.000026386 -0.000009624 38 6 -0.000122727 -0.000031681 0.000108616 39 1 0.000105211 -0.000068035 -0.000075036 40 1 -0.000009001 -0.000003270 -0.000056127 41 6 0.000103193 0.000212659 -0.000001783 42 1 -0.000034182 -0.000032188 -0.000075726 43 1 0.000081643 -0.000122827 0.000079035 44 6 -0.000718122 0.000490096 -0.000878540 45 6 0.000501693 -0.000433256 0.000615099 46 1 -0.000016347 -0.000010100 0.000075249 47 6 0.000262702 0.000270379 0.000845880 48 1 0.000291208 0.000575873 -0.000008378 49 1 -0.000961516 -0.000281275 -0.000553797 50 1 0.000547967 -0.000580374 -0.000150018 51 6 0.000764314 0.000540386 0.000081512 52 1 -0.000405629 -0.000144655 -0.000409801 53 1 -0.000301024 -0.000065605 0.000370028 54 17 -0.000327092 -0.000402554 -0.000039663 55 7 0.001914150 -0.000042871 0.004083074 56 1 -0.001817424 0.000103379 0.000101685 57 1 -0.000684970 0.001354821 -0.001987260 58 1 0.000749327 -0.001485988 -0.002211926 59 1 0.000404153 0.000223157 0.000046541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083074 RMS 0.000526115 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 = 0.18342 NET REACTION COORDINATE UP TO THIS POINT = 73.04721 # 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 2.779538 1.169736 -0.475229 2 6 0 1.695080 0.035248 -0.532713 3 6 0 1.648964 -0.907335 0.692527 4 6 0 1.525116 -0.088148 1.985408 5 6 0 2.654538 0.943704 2.088469 6 6 0 2.644647 1.877579 0.886827 7 1 0 0.753290 0.599078 -0.503198 8 1 0 0.581818 0.463117 1.992621 9 1 0 1.522037 -0.755999 2.854390 10 1 0 2.506250 1.519156 3.007744 11 1 0 3.627783 0.455019 2.199015 12 1 0 1.704298 2.444349 0.891331 13 6 0 2.469749 2.207759 -1.565628 14 1 0 3.094233 3.092350 -1.400755 15 1 0 2.690437 1.835536 -2.570660 16 1 0 1.420886 2.523557 -1.536913 17 6 0 4.221163 0.690605 -0.695705 18 1 0 4.330708 0.135827 -1.632268 19 1 0 4.870681 1.567084 -0.766098 20 1 0 4.608703 0.068055 0.110781 21 6 0 2.827097 -1.881064 0.823402 22 1 0 2.589302 -2.670881 1.542666 23 1 0 3.116446 -2.358516 -0.115632 24 1 0 3.710553 -1.373682 1.204797 25 6 0 1.692167 -0.746073 -1.836311 26 1 0 1.632121 -0.088033 -2.704664 27 1 0 2.589872 -1.357076 -1.958650 28 6 0 0.414296 -1.672029 -1.923898 29 1 0 -0.455878 -1.012401 -1.937713 30 1 0 0.448149 -2.271841 -2.834488 31 6 0 0.267059 -1.834048 0.567442 32 1 0 0.339013 -2.564329 1.379278 33 6 0 0.471576 -2.481950 -0.712331 34 6 0 0.875982 -3.889470 -0.804580 35 1 0 1.513139 -4.098963 -1.666958 36 1 0 1.295738 -4.287155 0.119089 37 1 0 -0.068168 -4.434337 -0.985551 38 6 0 -1.047634 -1.045383 0.706760 39 1 0 -1.093009 -0.656451 1.725197 40 1 0 -1.072123 -0.179292 0.041783 41 6 0 -2.291461 -1.910929 0.449119 42 1 0 -2.289765 -2.269152 -0.587948 43 1 0 -2.262737 -2.798776 1.093897 44 6 0 -3.552892 -1.118214 0.709961 45 6 0 -4.131221 -0.466410 -0.309069 46 1 0 -3.690871 -0.563316 -1.300529 47 6 0 -4.025958 -1.102808 2.134278 48 1 0 -4.440168 -2.080638 2.407017 49 1 0 -3.197484 -0.909902 2.824297 50 1 0 -4.790136 -0.349570 2.325108 51 6 0 -5.311526 0.434455 -0.243743 52 1 0 -6.022648 0.223824 -1.043018 53 1 0 -5.833974 0.400896 0.709170 54 17 0 -4.796043 2.153678 -0.489785 55 7 0 4.696195 4.954627 -0.596139 56 1 0 5.705037 4.862963 -0.557476 57 1 0 4.488278 5.544534 -1.398383 58 1 0 4.418494 5.476991 0.225639 59 1 0 3.446558 2.619049 0.965670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2884925 0.1346710 0.1095436 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.4822729152 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000197 -0.000009 0.000113 Rot= 1.000000 0.000014 0.000009 0.000038 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98528036 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16411614D+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 -0.000069302 -0.000407908 0.000032958 2 6 0.000022571 0.000029337 0.000011841 3 6 0.000005491 0.000159680 0.000249941 4 6 0.000301581 -0.000373300 0.000276747 5 6 0.000055123 -0.000311833 0.000188116 6 6 0.000701494 0.000261580 -0.000235920 7 1 -0.000043307 0.000017374 0.000009406 8 1 -0.000300394 0.000184069 -0.000041489 9 1 0.000036420 0.000117682 -0.000111123 10 1 -0.000081298 -0.000095439 -0.000070707 11 1 -0.000113347 0.000103843 -0.000013327 12 1 -0.000227438 0.000197769 -0.000001196 13 6 0.000345802 0.000663469 0.000012893 14 1 -0.000351714 -0.000325864 -0.000089386 15 1 -0.000126269 -0.000051277 0.000091013 16 1 0.000229295 -0.000006668 -0.000030590 17 6 -0.000160436 0.000195265 -0.000234218 18 1 0.000095181 0.000051428 0.000064854 19 1 -0.000083353 0.000019025 -0.000027178 20 1 0.000061417 -0.000245237 0.000180825 21 6 0.000000743 -0.000265499 0.000113080 22 1 0.000047223 0.000094287 -0.000083468 23 1 -0.000003571 0.000013532 0.000067201 24 1 0.000035462 0.000039178 -0.000029697 25 6 0.000052890 -0.000017430 -0.000062320 26 1 -0.000032517 0.000048760 -0.000087447 27 1 0.000013242 -0.000006737 -0.000024490 28 6 0.000031359 0.000024608 -0.000096145 29 1 -0.000029705 0.000020245 0.000006176 30 1 -0.000011900 0.000045069 0.000016985 31 6 -0.000029900 0.000086420 -0.000123012 32 1 0.000024718 0.000064710 0.000036919 33 6 -0.000003882 -0.000107624 -0.000019093 34 6 -0.000077881 0.000044006 0.000070956 35 1 -0.000006558 0.000078080 -0.000053706 36 1 -0.000035443 -0.000025893 0.000061356 37 1 0.000032252 0.000019283 -0.000009072 38 6 0.000048621 -0.000100238 -0.000113464 39 1 0.000014699 0.000082462 0.000141730 40 1 0.000007297 0.000017473 -0.000005117 41 6 -0.000028121 -0.000268382 0.000173042 42 1 0.000005250 0.000005645 -0.000006041 43 1 -0.000085524 0.000227967 -0.000172545 44 6 0.000722153 -0.000374116 0.000744775 45 6 -0.000375227 0.000374112 -0.000619772 46 1 -0.000091469 0.000045638 -0.000007278 47 6 -0.000247138 -0.000088031 0.000170474 48 1 0.000129217 0.000371817 0.000021189 49 1 -0.000184763 -0.000004555 -0.000200081 50 1 0.000190493 -0.000337286 0.000028740 51 6 -0.000202148 -0.000284032 -0.000261073 52 1 0.000114295 0.000105772 0.000118384 53 1 -0.000011048 -0.000164025 0.000172522 54 17 -0.000124150 0.000271246 -0.000185506 55 7 -0.000449394 0.000732739 -0.003040730 56 1 0.000399597 0.000024584 -0.000035747 57 1 0.000545537 -0.001608503 0.001912060 58 1 -0.000362249 0.000758634 0.001171386 59 1 -0.000319978 -0.000126914 -0.000054629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040730 RMS 0.000374721 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 = 0.16611 NET REACTION COORDINATE UP TO THIS POINT = 73.21332 # 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 2.780345 1.169747 -0.476195 2 6 0 1.695942 0.036134 -0.533078 3 6 0 1.649367 -0.906288 0.692789 4 6 0 1.525312 -0.087314 1.985390 5 6 0 2.654491 0.944410 2.088200 6 6 0 2.646487 1.878734 0.885380 7 1 0 0.754324 0.600238 -0.503709 8 1 0 0.581610 0.465294 1.991115 9 1 0 1.521909 -0.754021 2.854613 10 1 0 2.504160 1.520110 3.006689 11 1 0 3.627490 0.456620 2.200335 12 1 0 1.706034 2.447076 0.889330 13 6 0 2.471544 2.208630 -1.567017 14 1 0 3.094673 3.092742 -1.403411 15 1 0 2.691147 1.834502 -2.571390 16 1 0 1.423058 2.524224 -1.538939 17 6 0 4.221552 0.690999 -0.696302 18 1 0 4.332210 0.134465 -1.631486 19 1 0 4.870319 1.567716 -0.768485 20 1 0 4.609352 0.069412 0.112007 21 6 0 2.828008 -1.879880 0.823951 22 1 0 2.590952 -2.669877 1.542777 23 1 0 3.117641 -2.356671 -0.115146 24 1 0 3.711343 -1.371451 1.205041 25 6 0 1.692181 -0.744914 -1.837308 26 1 0 1.631957 -0.086569 -2.705661 27 1 0 2.589317 -1.356665 -1.960463 28 6 0 0.413187 -1.669497 -1.924494 29 1 0 -0.456248 -1.008682 -1.936232 30 1 0 0.445004 -2.268122 -2.835811 31 6 0 0.267712 -1.832164 0.566822 32 1 0 0.340075 -2.562307 1.378880 33 6 0 0.471064 -2.480121 -0.713309 34 6 0 0.874793 -3.887433 -0.805186 35 1 0 1.507774 -4.097892 -1.670313 36 1 0 1.298222 -4.283706 0.117567 37 1 0 -0.070548 -4.432108 -0.980533 38 6 0 -1.046611 -1.044072 0.707513 39 1 0 -1.090555 -0.654471 1.726072 40 1 0 -1.071871 -0.178114 0.042126 41 6 0 -2.290325 -1.910164 0.451400 42 1 0 -2.289306 -2.269334 -0.585407 43 1 0 -2.262144 -2.796619 1.096647 44 6 0 -3.551343 -1.117739 0.712076 45 6 0 -4.133342 -0.468840 -0.308816 46 1 0 -3.694761 -0.567096 -1.300717 47 6 0 -4.024048 -1.101025 2.136454 48 1 0 -4.425812 -2.080895 2.415377 49 1 0 -3.198278 -0.894250 2.824232 50 1 0 -4.796465 -0.357289 2.325040 51 6 0 -5.315099 0.430049 -0.243457 52 1 0 -6.026239 0.218469 -1.041431 53 1 0 -5.836047 0.395021 0.710792 54 17 0 -4.802864 2.151699 -0.492007 55 7 0 4.705679 4.947417 -0.592525 56 1 0 5.714534 4.844922 -0.553758 57 1 0 4.506264 5.540671 -1.388715 58 1 0 4.434596 5.467634 0.236396 59 1 0 3.447282 2.619934 0.964114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2888238 0.1344874 0.1094896 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.3188620276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000275 0.000034 0.000162 Rot= 1.000000 0.000026 -0.000005 0.000039 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) = -1298.98529348 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16534010D+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 0.000018064 0.000279204 -0.000025958 2 6 -0.000055106 -0.000003771 -0.000082242 3 6 0.000124296 -0.000000356 -0.000074451 4 6 -0.000249085 0.000370072 -0.000197717 5 6 -0.000042379 0.000303855 -0.000200308 6 6 -0.000549010 -0.000229245 0.000170509 7 1 -0.000069343 0.000022091 0.000040196 8 1 0.000250871 -0.000188119 0.000057827 9 1 -0.000020291 -0.000094922 0.000093051 10 1 0.000010653 0.000057916 0.000055476 11 1 0.000126712 -0.000056196 0.000020166 12 1 0.000164534 -0.000185200 0.000026455 13 6 -0.000178708 -0.000420407 -0.000018863 14 1 0.000255919 0.000226383 0.000099950 15 1 -0.000007241 0.000030731 -0.000054140 16 1 -0.000081518 0.000058923 0.000024743 17 6 0.000244576 -0.000285738 0.000249681 18 1 0.000026197 -0.000013812 -0.000060965 19 1 0.000016394 0.000046654 0.000040279 20 1 -0.000064260 0.000133129 -0.000247811 21 6 0.000049480 0.000108335 -0.000005904 22 1 -0.000021397 -0.000018381 0.000073806 23 1 0.000019487 -0.000051633 -0.000035250 24 1 -0.000126961 -0.000093215 -0.000055968 25 6 0.000005038 -0.000005979 0.000063189 26 1 -0.000009598 -0.000002664 0.000046812 27 1 -0.000001709 0.000008609 0.000000023 28 6 -0.000065686 0.000065984 0.000052187 29 1 0.000028196 -0.000026528 -0.000032823 30 1 0.000015582 -0.000040451 -0.000004043 31 6 0.000164125 -0.000134577 0.000088985 32 1 0.000000390 -0.000005594 -0.000067623 33 6 -0.000014601 0.000165198 0.000060367 34 6 -0.000041764 -0.000049558 0.000013837 35 1 0.000027859 -0.000022346 -0.000024619 36 1 -0.000035886 -0.000019388 -0.000025648 37 1 0.000039528 -0.000012107 -0.000032685 38 6 -0.000009416 0.000144848 -0.000045619 39 1 -0.000041097 -0.000022813 -0.000054892 40 1 -0.000044078 -0.000052616 0.000062540 41 6 0.000007947 0.000191072 -0.000177611 42 1 0.000032824 0.000025354 0.000023206 43 1 0.000047924 -0.000215630 0.000135724 44 6 -0.000610167 0.000369829 -0.000570574 45 6 0.000327307 -0.000256402 0.000637560 46 1 0.000049944 -0.000008383 -0.000071763 47 6 0.000167669 0.000137212 -0.000265436 48 1 -0.000116077 -0.000420723 0.000061440 49 1 0.000335431 0.000088054 0.000206642 50 1 -0.000296964 0.000245492 0.000006354 51 6 0.000156385 0.000052125 0.000406222 52 1 -0.000176013 -0.000011244 -0.000225636 53 1 0.000089360 0.000087165 -0.000163238 54 17 -0.000285835 -0.000321416 -0.000017436 55 7 0.001020582 -0.000576042 0.002228661 56 1 -0.000465223 -0.000038448 -0.000069253 57 1 -0.000526985 0.000874099 -0.000942790 58 1 0.000112343 -0.000348752 -0.001206173 59 1 0.000270779 0.000140321 0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228661 RMS 0.000289148 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 = 0.16780 NET REACTION COORDINATE UP TO THIS POINT = 73.38112 # 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 2.780418 1.170687 -0.475984 2 6 0 1.695680 0.036872 -0.533164 3 6 0 1.649563 -0.905516 0.692355 4 6 0 1.525397 -0.085692 1.984812 5 6 0 2.654086 0.946662 2.087903 6 6 0 2.644922 1.879177 0.885640 7 1 0 0.754213 0.601496 -0.503533 8 1 0 0.582346 0.465138 1.991301 9 1 0 1.521757 -0.752801 2.854298 10 1 0 2.503335 1.522491 3.006535 11 1 0 3.627550 0.458712 2.200684 12 1 0 1.704426 2.445268 0.889258 13 6 0 2.471502 2.209316 -1.566143 14 1 0 3.101093 3.090952 -1.403603 15 1 0 2.685085 1.835198 -2.571922 16 1 0 1.424672 2.531430 -1.533350 17 6 0 4.222334 0.691027 -0.695904 18 1 0 4.334587 0.142770 -1.635947 19 1 0 4.871996 1.567916 -0.758675 20 1 0 4.608021 0.062865 0.106556 21 6 0 2.827379 -1.880029 0.824105 22 1 0 2.588519 -2.670139 1.542922 23 1 0 3.118541 -2.356935 -0.114756 24 1 0 3.710247 -1.373007 1.207052 25 6 0 1.692017 -0.744276 -1.836951 26 1 0 1.631987 -0.085794 -2.705077 27 1 0 2.589127 -1.356057 -1.960102 28 6 0 0.412983 -1.668553 -1.924415 29 1 0 -0.456292 -1.007692 -1.936745 30 1 0 0.445130 -2.267413 -2.835703 31 6 0 0.267869 -1.832127 0.566977 32 1 0 0.340428 -2.562917 1.378164 33 6 0 0.471218 -2.479251 -0.713428 34 6 0 0.874654 -3.887063 -0.806505 35 1 0 1.508878 -4.097446 -1.671039 36 1 0 1.296535 -4.284444 0.116303 37 1 0 -0.070372 -4.431175 -0.984155 38 6 0 -1.047090 -1.043765 0.707672 39 1 0 -1.091766 -0.655799 1.726606 40 1 0 -1.072098 -0.176920 0.043801 41 6 0 -2.290962 -1.909521 0.450064 42 1 0 -2.289140 -2.266861 -0.587274 43 1 0 -2.261082 -2.798066 1.094180 44 6 0 -3.553771 -1.118467 0.711436 45 6 0 -4.134077 -0.469130 -0.307675 46 1 0 -3.696630 -0.567671 -1.300331 47 6 0 -4.022131 -1.100582 2.137129 48 1 0 -4.385133 -2.092292 2.430506 49 1 0 -3.201425 -0.852689 2.819279 50 1 0 -4.822346 -0.384359 2.318856 51 6 0 -5.315874 0.429632 -0.242357 52 1 0 -6.028316 0.216369 -1.040255 53 1 0 -5.836034 0.396843 0.711486 54 17 0 -4.804322 2.149724 -0.492434 55 7 0 4.712467 4.942644 -0.590051 56 1 0 5.721757 4.847194 -0.562716 57 1 0 4.495290 5.516975 -1.399908 58 1 0 4.448254 5.484457 0.222379 59 1 0 3.446792 2.621267 0.963934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2890270 0.1344261 0.1094774 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.3400558908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000094 0.000080 -0.000141 Rot= 1.000000 0.000051 -0.000021 -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) = -1298.98529801 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16911604D+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 0.000057251 -0.000459220 0.000061447 2 6 0.000043672 0.000039669 -0.000080129 3 6 0.000012453 0.000043864 0.000198430 4 6 0.000415859 -0.000585796 0.000216404 5 6 0.000162281 -0.000464310 0.000348379 6 6 0.001044236 0.000463492 -0.000274747 7 1 -0.000021186 -0.000076426 0.000019501 8 1 -0.000554084 0.000332143 -0.000056357 9 1 0.000071068 0.000066448 -0.000102723 10 1 0.000010841 -0.000030298 -0.000082988 11 1 -0.000152124 0.000123650 -0.000049005 12 1 -0.000331710 0.000308775 -0.000012263 13 6 0.000378494 0.000777192 0.000067501 14 1 -0.000426798 -0.000501361 -0.000147610 15 1 0.000008993 -0.000006334 0.000071015 16 1 0.000197633 -0.000105686 0.000021857 17 6 -0.000318027 0.000500958 -0.000429381 18 1 -0.000031372 0.000027036 0.000012803 19 1 -0.000004686 0.000019265 -0.000037773 20 1 0.000058749 -0.000342387 0.000435249 21 6 -0.000058443 -0.000185369 0.000108215 22 1 0.000050086 0.000162524 -0.000173673 23 1 -0.000096828 0.000029720 0.000090557 24 1 0.000105537 0.000085789 0.000030214 25 6 0.000040819 0.000050489 -0.000078754 26 1 -0.000009944 -0.000002704 -0.000050404 27 1 0.000014051 0.000015304 0.000020241 28 6 0.000012262 -0.000014973 -0.000072094 29 1 -0.000022655 -0.000004714 0.000021332 30 1 0.000004196 0.000016904 0.000044168 31 6 -0.000129544 0.000190857 -0.000143993 32 1 -0.000009265 0.000019655 0.000078506 33 6 -0.000076723 -0.000167103 -0.000060733 34 6 0.000027916 0.000167593 -0.000052620 35 1 -0.000040287 0.000098585 0.000082867 36 1 0.000011041 -0.000057524 0.000048816 37 1 -0.000066846 -0.000032207 -0.000020367 38 6 0.000024162 -0.000116935 0.000033380 39 1 0.000039535 0.000020956 0.000069239 40 1 0.000017782 0.000037387 -0.000069674 41 6 0.000022417 -0.000241027 0.000246265 42 1 -0.000026020 -0.000011212 -0.000027147 43 1 -0.000107383 0.000350625 -0.000249210 44 6 0.001059140 -0.000658242 0.001004657 45 6 -0.000748778 0.000433961 -0.000957486 46 1 0.000035994 0.000026394 0.000102642 47 6 0.000122564 -0.000121277 0.000206963 48 1 0.000047438 0.000195854 -0.000062740 49 1 -0.000241252 -0.000087229 -0.000189052 50 1 0.000026007 -0.000003347 0.000017022 51 6 -0.000317869 -0.000190836 -0.000552789 52 1 0.000295008 0.000136446 0.000294038 53 1 -0.000152859 -0.000102142 0.000296323 54 17 -0.000123847 0.000152528 -0.000157889 55 7 0.000035865 0.000040537 -0.003040530 56 1 0.000000758 0.000134229 -0.000124056 57 1 0.000630031 -0.001239589 0.001047246 58 1 -0.000508328 0.000987068 0.002103306 59 1 -0.000507279 -0.000247652 -0.000042396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040530 RMS 0.000409333 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 = 0.18078 NET REACTION COORDINATE UP TO THIS POINT = 73.56190 # 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 2.781094 1.169386 -0.474691 2 6 0 1.696198 0.036108 -0.532679 3 6 0 1.649845 -0.906625 0.693002 4 6 0 1.526173 -0.088474 1.986120 5 6 0 2.656291 0.943139 2.089569 6 6 0 2.647777 1.878208 0.887167 7 1 0 0.754484 0.599673 -0.502899 8 1 0 0.582447 0.464931 1.992576 9 1 0 1.523017 -0.756342 2.854588 10 1 0 2.506097 1.519565 3.007862 11 1 0 3.629357 0.455446 2.201373 12 1 0 1.706084 2.445410 0.891472 13 6 0 2.471926 2.209521 -1.563355 14 1 0 3.101346 3.089003 -1.401613 15 1 0 2.682720 1.835585 -2.569734 16 1 0 1.426295 2.532256 -1.527872 17 6 0 4.221921 0.691596 -0.696713 18 1 0 4.335442 0.155295 -1.643617 19 1 0 4.872757 1.568563 -0.745885 20 1 0 4.603639 0.050918 0.100024 21 6 0 2.827377 -1.880838 0.824798 22 1 0 2.587412 -2.671982 1.541235 23 1 0 3.118432 -2.356404 -0.114492 24 1 0 3.710117 -1.374507 1.209932 25 6 0 1.692827 -0.744653 -1.836845 26 1 0 1.632971 -0.086234 -2.705060 27 1 0 2.590261 -1.356157 -1.959474 28 6 0 0.413748 -1.669262 -1.925009 29 1 0 -0.455741 -1.008667 -1.938785 30 1 0 0.447180 -2.268979 -2.835643 31 6 0 0.267007 -1.831835 0.566684 32 1 0 0.338442 -2.562300 1.378440 33 6 0 0.470650 -2.479526 -0.713357 34 6 0 0.874788 -3.886574 -0.806171 35 1 0 1.513726 -4.093626 -1.667510 36 1 0 1.292198 -4.286580 0.117746 37 1 0 -0.069160 -4.430618 -0.990984 38 6 0 -1.046311 -1.042687 0.707478 39 1 0 -1.089834 -0.654564 1.726436 40 1 0 -1.070935 -0.176107 0.042807 41 6 0 -2.290051 -1.907967 0.449909 42 1 0 -2.289357 -2.264491 -0.587857 43 1 0 -2.261654 -2.796054 1.092707 44 6 0 -3.551824 -1.117400 0.711996 45 6 0 -4.136071 -0.469168 -0.308737 46 1 0 -3.696293 -0.567059 -1.300169 47 6 0 -4.021758 -1.100589 2.136819 48 1 0 -4.362951 -2.099017 2.435058 49 1 0 -3.207254 -0.830679 2.817898 50 1 0 -4.838296 -0.400516 2.313880 51 6 0 -5.318030 0.429478 -0.243192 52 1 0 -6.029769 0.218434 -1.040583 53 1 0 -5.838190 0.395165 0.711668 54 17 0 -4.806122 2.151122 -0.492986 55 7 0 4.711304 4.945163 -0.591864 56 1 0 5.722182 4.868515 -0.579128 57 1 0 4.473162 5.477724 -1.421373 58 1 0 4.453020 5.516693 0.208692 59 1 0 3.446431 2.621127 0.965587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2888782 0.1343932 0.1094422 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2110.1631508177 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000045 0.000019 -0.000209 Rot= 1.000000 0.000069 -0.000020 -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) = -1298.98528956 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17157881D+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 -0.000158265 0.000318991 0.000039603 2 6 0.000153678 -0.000048948 0.000105473 3 6 -0.000024925 0.000138624 -0.000043515 4 6 -0.000256741 0.000649451 -0.000075431 5 6 -0.000242343 0.000434014 -0.000252584 6 6 -0.001127708 -0.000464234 0.000167462 7 1 -0.000113140 0.000142230 0.000018982 8 1 0.000503946 -0.000339971 0.000075953 9 1 -0.000056118 -0.000001526 0.000072249 10 1 0.000002139 -0.000137087 0.000012739 11 1 0.000116725 -0.000077462 0.000011902 12 1 0.000359920 -0.000366103 0.000057791 13 6 -0.000078187 -0.000329575 -0.000200518 14 1 0.000294143 0.000358706 0.000102581 15 1 0.000019261 0.000015495 0.000017261 16 1 -0.000350439 0.000091217 -0.000024542 17 6 0.000385588 -0.000542465 0.000371865 18 1 0.000042118 0.000006068 0.000100162 19 1 0.000019864 -0.000093083 -0.000036111 20 1 -0.000104020 0.000389518 -0.000479229 21 6 0.000046458 -0.000130680 -0.000054655 22 1 -0.000002049 -0.000086062 0.000128562 23 1 0.000087109 -0.000017915 -0.000023375 24 1 -0.000103213 -0.000059156 -0.000089652 25 6 0.000021631 -0.000074617 0.000014848 26 1 -0.000000890 0.000015539 -0.000005861 27 1 -0.000029895 0.000001105 -0.000017098 28 6 0.000114839 0.000006451 0.000083510 29 1 -0.000003216 -0.000006942 0.000016794 30 1 -0.000019821 0.000037874 -0.000002734 31 6 0.000224960 -0.000142581 -0.000014591 32 1 0.000038772 0.000003038 -0.000024774 33 6 0.000004537 0.000251970 0.000054581 34 6 -0.000102376 -0.000154198 0.000153124 35 1 0.000104880 -0.000097351 -0.000172975 36 1 -0.000066274 0.000068706 -0.000042941 37 1 0.000078007 -0.000002435 -0.000020546 38 6 0.000001058 0.000170410 -0.000103097 39 1 -0.000075686 0.000034191 0.000002793 40 1 -0.000021893 -0.000061080 0.000097956 41 6 -0.000038690 0.000256772 -0.000275251 42 1 0.000068365 0.000013407 0.000050952 43 1 0.000073081 -0.000248485 0.000184493 44 6 -0.001091465 0.000710320 -0.000955777 45 6 0.000688891 -0.000536199 0.001002069 46 1 -0.000111913 0.000026132 -0.000138133 47 6 -0.000242296 -0.000075464 0.000366659 48 1 0.000046740 0.000507166 -0.000030951 49 1 -0.000181787 -0.000097449 -0.000057328 50 1 0.000503951 -0.000411779 -0.000075226 51 6 0.000186817 0.000098367 0.000476243 52 1 -0.000202206 -0.000113946 -0.000285765 53 1 0.000128406 0.000103857 -0.000290932 54 17 -0.000249274 -0.000321825 0.000025463 55 7 -0.000328305 0.000925632 0.001952566 56 1 0.000377685 -0.000177746 0.000082273 57 1 -0.000248789 0.000426651 0.000104635 58 1 0.000374496 -0.001221684 -0.002178937 59 1 0.000563863 0.000236144 0.000020985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178937 RMS 0.000363736 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 = 0.17301 NET REACTION COORDINATE UP TO THIS POINT = 73.73491 # 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 2.781943 1.170458 -0.473778 2 6 0 1.697109 0.037105 -0.531847 3 6 0 1.650475 -0.906161 0.693388 4 6 0 1.527151 -0.088074 1.986684 5 6 0 2.656809 0.943324 2.090179 6 6 0 2.648106 1.877960 0.888563 7 1 0 0.755562 0.601408 -0.501860 8 1 0 0.583870 0.464221 1.993634 9 1 0 1.523740 -0.755995 2.855232 10 1 0 2.506977 1.518620 3.009143 11 1 0 3.629776 0.454998 2.201775 12 1 0 1.707283 2.444933 0.893067 13 6 0 2.473369 2.211174 -1.562420 14 1 0 3.102693 3.091491 -1.399396 15 1 0 2.686131 1.837911 -2.568579 16 1 0 1.426994 2.533291 -1.528760 17 6 0 4.223048 0.690971 -0.695271 18 1 0 4.335508 0.148642 -1.638668 19 1 0 4.873927 1.567404 -0.751523 20 1 0 4.606275 0.056176 0.104067 21 6 0 2.827150 -1.882037 0.824769 22 1 0 2.586978 -2.672409 1.542356 23 1 0 3.117870 -2.358398 -0.114330 24 1 0 3.710504 -1.376069 1.208728 25 6 0 1.693570 -0.743152 -1.836314 26 1 0 1.633954 -0.084204 -2.704216 27 1 0 2.590581 -1.355107 -1.959371 28 6 0 0.414102 -1.666890 -1.924605 29 1 0 -0.455005 -1.005757 -1.937415 30 1 0 0.446616 -2.265752 -2.835797 31 6 0 0.267188 -1.830719 0.566706 32 1 0 0.338664 -2.561498 1.378145 33 6 0 0.470976 -2.477769 -0.713621 34 6 0 0.874586 -3.885317 -0.806934 35 1 0 1.511137 -4.093870 -1.670013 36 1 0 1.294225 -4.284089 0.116325 37 1 0 -0.069816 -4.429474 -0.988091 38 6 0 -1.046810 -1.041553 0.707307 39 1 0 -1.091467 -0.653315 1.726265 40 1 0 -1.071514 -0.174858 0.043132 41 6 0 -2.290542 -1.907134 0.449156 42 1 0 -2.288799 -2.263424 -0.588572 43 1 0 -2.261272 -2.795866 1.091986 44 6 0 -3.553307 -1.117148 0.711691 45 6 0 -4.137566 -0.469986 -0.308211 46 1 0 -3.700150 -0.568388 -1.300815 47 6 0 -4.021646 -1.099622 2.137432 48 1 0 -4.389115 -2.089590 2.428846 49 1 0 -3.200617 -0.856740 2.819777 50 1 0 -4.818418 -0.380196 2.320322 51 6 0 -5.320798 0.427021 -0.242687 52 1 0 -6.032397 0.213379 -1.040256 53 1 0 -5.840910 0.393090 0.711710 54 17 0 -4.811545 2.148451 -0.493566 55 7 0 4.720693 4.942893 -0.598072 56 1 0 5.731125 4.856885 -0.581988 57 1 0 4.489988 5.495421 -1.416443 58 1 0 4.461761 5.498435 0.209617 59 1 0 3.448928 2.619971 0.967595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2890937 0.1342185 0.1093595 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.9811990293 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000247 0.000020 0.000096 Rot= 1.000000 0.000028 0.000001 0.000049 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) = -1298.98532481 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16995668D+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 0.000063539 -0.000032568 0.000007884 2 6 0.000069136 0.000044181 -0.000003071 3 6 -0.000050327 0.000013729 -0.000042558 4 6 -0.000010524 0.000042381 0.000011946 5 6 -0.000023752 -0.000012914 0.000036838 6 6 0.000039112 0.000073269 -0.000040005 7 1 -0.000040227 -0.000008379 0.000017664 8 1 -0.000026674 0.000005973 0.000020486 9 1 0.000006897 -0.000004927 0.000013488 10 1 -0.000002655 -0.000022620 0.000008549 11 1 0.000055785 -0.000006578 -0.000015749 12 1 -0.000008980 0.000007595 0.000034476 13 6 0.000038757 -0.000000119 0.000007259 14 1 0.000013082 -0.000002413 0.000006601 15 1 0.000022835 -0.000007260 -0.000011128 16 1 -0.000057174 -0.000005242 0.000020739 17 6 -0.000017434 0.000072247 -0.000054302 18 1 -0.000015942 -0.000008892 -0.000014616 19 1 0.000013137 -0.000014717 -0.000006106 20 1 0.000030127 -0.000030073 0.000070051 21 6 0.000034931 0.000024143 0.000013248 22 1 0.000019582 0.000025254 -0.000007115 23 1 -0.000017311 0.000006809 0.000015850 24 1 -0.000028675 -0.000023622 -0.000032756 25 6 -0.000008262 0.000036488 -0.000005918 26 1 0.000004216 -0.000011206 0.000013214 27 1 -0.000001652 0.000002471 0.000003899 28 6 0.000002649 0.000037917 -0.000021889 29 1 0.000006009 -0.000004811 0.000004627 30 1 -0.000001199 -0.000001549 -0.000001600 31 6 0.000038248 -0.000000524 0.000015826 32 1 -0.000006231 0.000003041 -0.000010923 33 6 -0.000029739 -0.000043555 0.000019376 34 6 -0.000027794 0.000055627 0.000002760 35 1 0.000014888 0.000007817 -0.000004657 36 1 -0.000004509 -0.000018551 0.000033440 37 1 -0.000024599 -0.000011089 -0.000028464 38 6 -0.000002569 0.000018909 0.000031956 39 1 0.000020458 -0.000013029 -0.000006703 40 1 0.000007988 0.000024586 -0.000027364 41 6 -0.000053596 0.000024142 0.000042205 42 1 -0.000026715 0.000002177 -0.000011952 43 1 0.000002826 0.000023961 -0.000007016 44 6 0.000019792 0.000028163 -0.000053976 45 6 0.000004837 -0.000063441 0.000036116 46 1 -0.000005948 0.000013113 0.000034166 47 6 0.000089034 0.000058913 -0.000163165 48 1 -0.000072800 -0.000183235 0.000039948 49 1 0.000134312 0.000016789 0.000099219 50 1 -0.000104637 0.000107912 0.000000743 51 6 0.000007355 -0.000061366 0.000034951 52 1 -0.000014355 0.000002982 -0.000013703 53 1 0.000002370 -0.000013523 0.000005991 54 17 -0.000193295 -0.000062765 -0.000067047 55 7 0.000326443 -0.000331801 -0.000040114 56 1 -0.000033856 -0.000004430 0.000062866 57 1 -0.000073302 0.000178134 -0.000199145 58 1 -0.000063483 0.000095762 0.000153475 59 1 -0.000040128 -0.000049288 -0.000028813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331801 RMS 0.000059460 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 = 0.16798 NET REACTION COORDINATE UP TO THIS POINT = 73.90289 # 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 2.782860 1.170645 -0.473896 2 6 0 1.696837 0.038209 -0.532046 3 6 0 1.650312 -0.905073 0.693202 4 6 0 1.527159 -0.086936 1.986434 5 6 0 2.657636 0.944280 2.090496 6 6 0 2.650051 1.879216 0.888156 7 1 0 0.755505 0.602321 -0.501972 8 1 0 0.583773 0.466292 1.993004 9 1 0 1.523685 -0.754708 2.854999 10 1 0 2.507343 1.520185 3.009026 11 1 0 3.630423 0.455629 2.202660 12 1 0 1.709701 2.448299 0.892794 13 6 0 2.473661 2.210554 -1.562635 14 1 0 3.100512 3.092272 -1.400114 15 1 0 2.688042 1.836858 -2.568452 16 1 0 1.426676 2.529980 -1.530461 17 6 0 4.223557 0.691407 -0.695197 18 1 0 4.333976 0.138801 -1.633012 19 1 0 4.873079 1.567829 -0.762348 20 1 0 4.609690 0.065199 0.110616 21 6 0 2.827934 -1.879311 0.823893 22 1 0 2.589901 -2.669359 1.542438 23 1 0 3.116983 -2.356223 -0.115295 24 1 0 3.711484 -1.372449 1.205775 25 6 0 1.692676 -0.742203 -1.836518 26 1 0 1.632830 -0.083196 -2.704312 27 1 0 2.589676 -1.354219 -1.959951 28 6 0 0.413421 -1.666588 -1.925030 29 1 0 -0.455949 -1.005866 -1.938475 30 1 0 0.446735 -2.265863 -2.835969 31 6 0 0.267443 -1.830027 0.566459 32 1 0 0.338897 -2.560580 1.378051 33 6 0 0.470802 -2.477503 -0.713786 34 6 0 0.874399 -3.884678 -0.806267 35 1 0 1.505490 -4.095122 -1.672426 36 1 0 1.299655 -4.281463 0.115639 37 1 0 -0.071493 -4.429168 -0.979470 38 6 0 -1.046540 -1.041049 0.706166 39 1 0 -1.090219 -0.651060 1.724498 40 1 0 -1.071605 -0.175600 0.040157 41 6 0 -2.290317 -1.907286 0.450050 42 1 0 -2.289834 -2.265081 -0.587162 43 1 0 -2.260835 -2.794887 1.094345 44 6 0 -3.551950 -1.116701 0.712626 45 6 0 -4.138457 -0.470584 -0.307350 46 1 0 -3.701738 -0.568770 -1.300142 47 6 0 -4.019528 -1.098795 2.138519 48 1 0 -4.410281 -2.083297 2.423369 49 1 0 -3.191491 -0.880673 2.822178 50 1 0 -4.800102 -0.361575 2.327389 51 6 0 -5.322729 0.424753 -0.239130 52 1 0 -6.038495 0.209400 -1.032850 53 1 0 -5.837891 0.390251 0.718465 54 17 0 -4.816930 2.147329 -0.496587 55 7 0 4.727396 4.937775 -0.598419 56 1 0 5.735439 4.835123 -0.571152 57 1 0 4.516515 5.525986 -1.398239 58 1 0 4.467189 5.468423 0.227954 59 1 0 3.450645 2.620032 0.966592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2893118 0.1340939 0.1093142 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.8728167493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000249 -0.000015 0.000340 Rot= 1.000000 0.000002 -0.000002 0.000048 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) = -1298.98531407 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16597017D+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 -0.000296515 0.000235279 0.000056897 2 6 0.000236596 -0.000208798 0.000147160 3 6 -0.000064370 0.000176059 -0.000064878 4 6 -0.000106536 0.000452359 -0.000024892 5 6 -0.000197476 0.000178982 -0.000240214 6 6 -0.000915054 -0.000432286 0.000124813 7 1 -0.000109940 0.000163336 0.000037464 8 1 0.000286150 -0.000189280 0.000061671 9 1 -0.000043369 -0.000020341 0.000051180 10 1 0.000006591 -0.000077000 0.000018559 11 1 0.000000072 0.000001211 -0.000000712 12 1 0.000296128 -0.000320312 0.000016704 13 6 0.000005445 -0.000151025 -0.000329011 14 1 0.000230027 0.000222271 0.000013359 15 1 0.000032179 0.000065321 0.000045401 16 1 -0.000215780 0.000070510 0.000033405 17 6 0.000199550 -0.000583076 0.000280652 18 1 0.000042406 0.000091560 0.000058448 19 1 0.000071472 0.000069224 -0.000010656 20 1 -0.000073205 0.000240357 -0.000358727 21 6 -0.000047695 -0.000188219 -0.000011252 22 1 -0.000018999 -0.000022359 0.000042053 23 1 0.000067423 -0.000040139 -0.000038840 24 1 0.000019870 0.000034022 -0.000036088 25 6 0.000056343 -0.000050377 -0.000015915 26 1 -0.000008510 -0.000009664 -0.000015036 27 1 -0.000031344 0.000044827 0.000003902 28 6 0.000104402 -0.000069622 0.000089726 29 1 -0.000012192 -0.000019277 0.000036460 30 1 -0.000016795 0.000053493 0.000002614 31 6 0.000159882 -0.000006264 -0.000054436 32 1 -0.000001457 -0.000024783 0.000025241 33 6 -0.000002295 0.000303649 -0.000001912 34 6 -0.000095144 -0.000161470 0.000197209 35 1 0.000121786 -0.000073663 -0.000159496 36 1 -0.000098530 0.000063817 -0.000090884 37 1 0.000058708 -0.000016092 -0.000044911 38 6 0.000014613 0.000050844 -0.000005641 39 1 -0.000084308 0.000017689 -0.000020702 40 1 -0.000008635 -0.000035286 0.000074096 41 6 0.000125375 0.000045847 -0.000050649 42 1 0.000043270 -0.000003605 -0.000008784 43 1 0.000017220 -0.000016909 -0.000002319 44 6 -0.000602769 0.000335806 -0.000438085 45 6 0.000323306 -0.000256346 0.000457772 46 1 -0.000051147 0.000002011 -0.000066256 47 6 -0.000232868 -0.000093119 0.000584652 48 1 0.000251235 0.000592880 -0.000174767 49 1 -0.000427779 -0.000048366 -0.000212348 50 1 0.000472064 -0.000423112 -0.000075091 51 6 -0.000077850 0.000093756 0.000158068 52 1 0.000172369 -0.000056135 0.000090125 53 1 0.000084344 0.000237862 -0.000306683 54 17 -0.000322291 -0.000437367 0.000088572 55 7 -0.000803218 0.001095473 0.001097607 56 1 0.000564976 -0.000055153 -0.000177950 57 1 0.000136207 -0.000391161 0.000378252 58 1 0.000239469 -0.000739039 -0.001288868 59 1 0.000526591 0.000281202 0.000053938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288868 RMS 0.000269432 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 = 0.18681 NET REACTION COORDINATE UP TO THIS POINT = 74.08971 # 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 2.782815 1.172226 -0.474055 2 6 0 1.697442 0.039449 -0.532011 3 6 0 1.650158 -0.903541 0.693224 4 6 0 1.526890 -0.085110 1.986376 5 6 0 2.656816 0.945669 2.089862 6 6 0 2.648735 1.879776 0.888196 7 1 0 0.756234 0.604655 -0.502046 8 1 0 0.584045 0.467307 1.993078 9 1 0 1.522789 -0.752780 2.855236 10 1 0 2.507303 1.520806 3.008993 11 1 0 3.629566 0.456683 2.201755 12 1 0 1.708762 2.447270 0.892573 13 6 0 2.475339 2.212651 -1.563598 14 1 0 3.105211 3.093040 -1.400468 15 1 0 2.689383 1.838916 -2.569310 16 1 0 1.428764 2.534862 -1.531068 17 6 0 4.223987 0.691894 -0.694901 18 1 0 4.335540 0.145748 -1.636208 19 1 0 4.874641 1.568312 -0.755604 20 1 0 4.608719 0.060987 0.106558 21 6 0 2.827050 -1.879405 0.824292 22 1 0 2.587733 -2.669385 1.542651 23 1 0 3.117135 -2.356284 -0.114854 24 1 0 3.710805 -1.373194 1.206854 25 6 0 1.693509 -0.740873 -1.836414 26 1 0 1.634071 -0.081995 -2.704344 27 1 0 2.590208 -1.353167 -1.959446 28 6 0 0.413649 -1.664255 -1.924722 29 1 0 -0.455153 -1.002722 -1.936824 30 1 0 0.445652 -2.262552 -2.836255 31 6 0 0.268001 -1.828584 0.566429 32 1 0 0.339588 -2.559739 1.377537 33 6 0 0.470827 -2.475568 -0.714218 34 6 0 0.873051 -3.883664 -0.807804 35 1 0 1.504513 -4.094905 -1.674021 36 1 0 1.297217 -4.280963 0.113986 37 1 0 -0.072943 -4.427270 -0.981915 38 6 0 -1.046674 -1.039932 0.707281 39 1 0 -1.091195 -0.651137 1.725999 40 1 0 -1.072006 -0.173583 0.042657 41 6 0 -2.290272 -1.906134 0.450237 42 1 0 -2.289165 -2.263121 -0.587255 43 1 0 -2.260389 -2.794286 1.093737 44 6 0 -3.553213 -1.116700 0.713191 45 6 0 -4.139887 -0.472369 -0.306423 46 1 0 -3.704585 -0.571554 -1.299895 47 6 0 -4.019687 -1.097257 2.139597 48 1 0 -4.409429 -2.080765 2.425213 49 1 0 -3.192596 -0.877493 2.822774 50 1 0 -4.799928 -0.360683 2.327509 51 6 0 -5.325231 0.421675 -0.240065 52 1 0 -6.037844 0.204004 -1.035707 53 1 0 -5.843302 0.389131 0.715119 54 17 0 -4.821376 2.143224 -0.496247 55 7 0 4.741270 4.931897 -0.596799 56 1 0 5.751258 4.835914 -0.583019 57 1 0 4.515198 5.496823 -1.408247 58 1 0 4.488960 5.480316 0.217003 59 1 0 3.451156 2.620796 0.967200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2896850 0.1339198 0.1092578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.8239503041 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000190 0.000107 -0.000200 Rot= 1.000000 0.000081 -0.000011 0.000039 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) = -1298.98533497 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16729431D+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 0.000146460 -0.000117599 -0.000027249 2 6 -0.000092032 0.000141712 -0.000061114 3 6 0.000062792 -0.000119055 0.000013737 4 6 0.000090364 -0.000200272 0.000046429 5 6 0.000099131 -0.000174855 0.000175849 6 6 0.000645770 0.000299609 -0.000115389 7 1 0.000012585 -0.000089345 -0.000005172 8 1 -0.000215629 0.000117356 -0.000005241 9 1 0.000032178 0.000008566 -0.000044905 10 1 -0.000007707 0.000024663 -0.000029275 11 1 -0.000010503 0.000036107 -0.000034811 12 1 -0.000216200 0.000191934 0.000007874 13 6 0.000119526 0.000162106 0.000175230 14 1 -0.000146800 -0.000187728 -0.000021281 15 1 -0.000008896 -0.000018288 -0.000007113 16 1 0.000071456 -0.000021957 0.000002814 17 6 -0.000049638 0.000268025 -0.000174162 18 1 0.000000551 -0.000011370 -0.000001127 19 1 -0.000041929 -0.000037644 -0.000006309 20 1 0.000001943 -0.000134580 0.000162015 21 6 0.000065110 0.000035994 0.000009391 22 1 0.000008357 0.000041145 -0.000028887 23 1 -0.000063992 0.000020949 0.000060467 24 1 -0.000013910 -0.000008160 -0.000005452 25 6 -0.000044641 0.000036513 0.000014759 26 1 -0.000002770 -0.000002945 -0.000004405 27 1 0.000032215 -0.000015794 -0.000007406 28 6 0.000003668 0.000059593 -0.000055791 29 1 0.000002825 -0.000000690 0.000002691 30 1 -0.000002466 -0.000017424 -0.000014350 31 6 -0.000122985 0.000068648 0.000035668 32 1 -0.000004670 0.000024725 0.000005107 33 6 0.000007824 -0.000152227 -0.000035724 34 6 -0.000029595 0.000162260 -0.000029085 35 1 -0.000010206 0.000079266 0.000055234 36 1 0.000014604 -0.000049831 0.000074715 37 1 -0.000067586 -0.000026280 -0.000037539 38 6 -0.000000433 -0.000048430 -0.000011826 39 1 0.000044792 -0.000006719 0.000022564 40 1 0.000015845 0.000018391 -0.000025258 41 6 -0.000026193 0.000020803 0.000010031 42 1 -0.000009982 -0.000002131 -0.000007120 43 1 0.000016005 -0.000036962 0.000010194 44 6 0.000360180 -0.000149884 0.000326001 45 6 -0.000238636 0.000124028 -0.000344440 46 1 0.000009623 0.000004101 0.000060667 47 6 -0.000014427 0.000020686 0.000021096 48 1 0.000008922 0.000000361 0.000033844 49 1 -0.000021445 0.000000152 -0.000026700 50 1 0.000011930 -0.000052894 -0.000019520 51 6 0.000002204 -0.000086474 -0.000205365 52 1 -0.000031239 -0.000008872 0.000026276 53 1 -0.000081854 -0.000121271 0.000217120 54 17 -0.000118175 0.000187797 -0.000122068 55 7 0.000765929 -0.000517935 -0.000627141 56 1 -0.000390045 0.000034409 0.000044354 57 1 -0.000033530 0.000012302 -0.000100845 58 1 -0.000197855 0.000398150 0.000668119 59 1 -0.000336820 -0.000182731 -0.000040177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765929 RMS 0.000153366 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 = 0.16836 NET REACTION COORDINATE UP TO THIS POINT = 74.25807 # 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 2.783991 1.171891 -0.472283 2 6 0 1.697613 0.040107 -0.531372 3 6 0 1.650797 -0.904054 0.693558 4 6 0 1.527654 -0.086276 1.987076 5 6 0 2.658695 0.944490 2.091614 6 6 0 2.651199 1.880221 0.889902 7 1 0 0.756340 0.603742 -0.501091 8 1 0 0.584524 0.467367 1.994056 9 1 0 1.523964 -0.754571 2.855208 10 1 0 2.508856 1.519693 3.010501 11 1 0 3.631314 0.455433 2.203034 12 1 0 1.710127 2.448831 0.894969 13 6 0 2.475371 2.213036 -1.559440 14 1 0 3.106028 3.091296 -1.396486 15 1 0 2.685399 1.840022 -2.566352 16 1 0 1.429991 2.537263 -1.523899 17 6 0 4.224575 0.693053 -0.694514 18 1 0 4.338218 0.157788 -1.641978 19 1 0 4.875924 1.569375 -0.741967 20 1 0 4.605159 0.050734 0.101355 21 6 0 2.827557 -1.879255 0.824736 22 1 0 2.587319 -2.670478 1.541229 23 1 0 3.118252 -2.354512 -0.114561 24 1 0 3.710359 -1.374010 1.210154 25 6 0 1.693551 -0.739754 -1.836199 26 1 0 1.634544 -0.080337 -2.703728 27 1 0 2.590329 -1.352275 -1.959640 28 6 0 0.413398 -1.662548 -1.925309 29 1 0 -0.455133 -1.000670 -1.937468 30 1 0 0.445441 -2.260805 -2.836962 31 6 0 0.266978 -1.828395 0.566123 32 1 0 0.338465 -2.559617 1.377106 33 6 0 0.470132 -2.474650 -0.714757 34 6 0 0.873463 -3.881517 -0.808998 35 1 0 1.508751 -4.088984 -1.672595 36 1 0 1.294113 -4.281613 0.113532 37 1 0 -0.071652 -4.424853 -0.989547 38 6 0 -1.046683 -1.039362 0.707406 39 1 0 -1.090061 -0.651643 1.726594 40 1 0 -1.071670 -0.172460 0.043420 41 6 0 -2.290164 -1.905623 0.449815 42 1 0 -2.288954 -2.260851 -0.588185 43 1 0 -2.259120 -2.795313 1.092104 44 6 0 -3.552913 -1.117059 0.713794 45 6 0 -4.141587 -0.473666 -0.306561 46 1 0 -3.706056 -0.573218 -1.299751 47 6 0 -4.018238 -1.097889 2.140524 48 1 0 -4.386164 -2.087316 2.435056 49 1 0 -3.194619 -0.854725 2.820581 50 1 0 -4.813896 -0.377182 2.324438 51 6 0 -5.327373 0.419500 -0.239044 52 1 0 -6.043421 0.201109 -1.032355 53 1 0 -5.842422 0.383902 0.719143 54 17 0 -4.825677 2.143952 -0.498527 55 7 0 4.747121 4.927636 -0.599079 56 1 0 5.757182 4.847376 -0.600638 57 1 0 4.496600 5.456428 -1.429860 58 1 0 4.503426 5.507829 0.198914 59 1 0 3.450297 2.621833 0.968270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2897760 0.1338063 0.1092060 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.5881006048 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000082 0.000026 -0.000121 Rot= 1.000000 0.000073 -0.000035 -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) = -1298.98531250 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16893366D+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 -0.000373332 0.000245377 0.000146062 2 6 0.000464275 -0.000476946 0.000168628 3 6 -0.000168891 0.000299058 -0.000103679 4 6 -0.000054429 0.000437599 -0.000018306 5 6 -0.000189206 0.000152530 -0.000326981 6 6 -0.001421712 -0.000602957 0.000192477 7 1 -0.000241508 0.000302974 0.000050171 8 1 0.000278820 -0.000195121 0.000037139 9 1 -0.000043975 -0.000017511 0.000081829 10 1 -0.000005113 -0.000036318 0.000085872 11 1 0.000032401 -0.000008294 0.000006321 12 1 0.000434490 -0.000476175 -0.000005462 13 6 -0.000163629 -0.000148801 -0.000430656 14 1 0.000334199 0.000383688 0.000005508 15 1 0.000064065 0.000054127 0.000026466 16 1 -0.000228731 0.000019414 0.000040286 17 6 0.000195783 -0.000667496 0.000375142 18 1 0.000000089 0.000023354 0.000070425 19 1 0.000123829 0.000059919 -0.000046284 20 1 -0.000088778 0.000393930 -0.000431190 21 6 -0.000182769 -0.000204599 0.000072377 22 1 -0.000029200 -0.000039484 0.000038625 23 1 0.000113529 -0.000084574 -0.000145986 24 1 0.000093251 0.000081544 -0.000025773 25 6 0.000124972 -0.000043426 -0.000013499 26 1 -0.000010810 -0.000005548 -0.000026756 27 1 -0.000075800 0.000063710 0.000027302 28 6 0.000049776 -0.000035459 0.000129214 29 1 -0.000016277 -0.000035353 0.000003001 30 1 -0.000003409 0.000028905 0.000013453 31 6 0.000221839 -0.000004617 -0.000053793 32 1 0.000001727 -0.000035063 -0.000003542 33 6 0.000001261 0.000461915 0.000088228 34 6 -0.000096747 -0.000239188 0.000248500 35 1 0.000196776 -0.000150882 -0.000282021 36 1 -0.000099115 0.000083645 -0.000082912 37 1 0.000046767 -0.000055400 -0.000035271 38 6 0.000029317 0.000045842 0.000089114 39 1 -0.000070687 0.000025569 -0.000015283 40 1 -0.000034734 -0.000004709 0.000003603 41 6 0.000204794 -0.000158805 0.000198632 42 1 -0.000019645 -0.000042663 -0.000055147 43 1 -0.000051972 0.000286551 -0.000174287 44 6 -0.000484645 0.000108096 -0.000343616 45 6 0.000254133 -0.000145047 0.000335014 46 1 -0.000009545 0.000019150 -0.000040002 47 6 0.000241745 0.000070347 0.000192044 48 1 0.000060496 0.000079834 -0.000139440 49 1 -0.000197125 -0.000054185 -0.000085927 50 1 0.000017711 0.000015738 0.000019864 51 6 -0.000481790 0.000130876 0.000236591 52 1 0.000413469 0.000113833 0.000279302 53 1 0.000247516 0.000413484 -0.000598075 54 17 -0.000435067 -0.000866608 0.000165353 55 7 -0.001419376 0.001770595 0.000161938 56 1 0.000908652 -0.000164503 -0.000101723 57 1 0.000464852 -0.000622580 0.001363301 58 1 0.000208507 -0.001022156 -0.001459587 59 1 0.000868974 0.000472866 0.000093416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770595 RMS 0.000356164 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 = 0.18409 NET REACTION COORDINATE UP TO THIS POINT = 74.44216 # 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 2.784316 1.172995 -0.471719 2 6 0 1.698461 0.040523 -0.530954 3 6 0 1.651176 -0.903620 0.693506 4 6 0 1.528813 -0.086648 1.987541 5 6 0 2.659044 0.943784 2.092087 6 6 0 2.651034 1.879187 0.891318 7 1 0 0.757324 0.606194 -0.500434 8 1 0 0.585970 0.466181 1.994881 9 1 0 1.524953 -0.755274 2.855475 10 1 0 2.509745 1.518632 3.011492 11 1 0 3.631591 0.454700 2.203529 12 1 0 1.710805 2.446554 0.896083 13 6 0 2.477338 2.215332 -1.559575 14 1 0 3.109703 3.093685 -1.396376 15 1 0 2.688320 1.842204 -2.566153 16 1 0 1.431854 2.540383 -1.524737 17 6 0 4.225162 0.692021 -0.693275 18 1 0 4.337914 0.152578 -1.638282 19 1 0 4.876992 1.568030 -0.746280 20 1 0 4.606918 0.054593 0.103991 21 6 0 2.826664 -1.881098 0.824081 22 1 0 2.585263 -2.671440 1.541374 23 1 0 3.117008 -2.357368 -0.115261 24 1 0 3.710831 -1.376397 1.208225 25 6 0 1.694070 -0.738675 -1.835969 26 1 0 1.634907 -0.079071 -2.703466 27 1 0 2.590542 -1.351286 -1.959496 28 6 0 0.413589 -1.661140 -1.924905 29 1 0 -0.454825 -0.999098 -1.937250 30 1 0 0.445512 -2.259343 -2.836561 31 6 0 0.267388 -1.826763 0.566224 32 1 0 0.338219 -2.558466 1.376894 33 6 0 0.470268 -2.472944 -0.714689 34 6 0 0.872063 -3.881173 -0.809089 35 1 0 1.503738 -4.091528 -1.675551 36 1 0 1.295720 -4.279255 0.112572 37 1 0 -0.073948 -4.424516 -0.983987 38 6 0 -1.046396 -1.037307 0.707547 39 1 0 -1.090533 -0.649102 1.726604 40 1 0 -1.071558 -0.170593 0.043395 41 6 0 -2.289896 -1.903264 0.449646 42 1 0 -2.288704 -2.258950 -0.588366 43 1 0 -2.259571 -2.792314 1.091665 44 6 0 -3.554170 -1.115845 0.713516 45 6 0 -4.144316 -0.474109 -0.306550 46 1 0 -3.709867 -0.574027 -1.300252 47 6 0 -4.017609 -1.095199 2.140718 48 1 0 -4.362857 -2.090971 2.442481 49 1 0 -3.199154 -0.828258 2.818230 50 1 0 -4.829734 -0.391183 2.319866 51 6 0 -5.331149 0.418293 -0.240738 52 1 0 -6.042834 0.199561 -1.036196 53 1 0 -5.849007 0.386356 0.714375 54 17 0 -4.829079 2.139568 -0.497849 55 7 0 4.754561 4.927762 -0.603913 56 1 0 5.764885 4.832000 -0.600733 57 1 0 4.517645 5.477330 -1.421371 58 1 0 4.510974 5.489890 0.203322 59 1 0 3.453448 2.620419 0.971018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2899964 0.1336681 0.1091468 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.5495241285 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000230 0.000072 0.000052 Rot= 1.000000 0.000030 0.000014 0.000049 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) = -1298.98533661 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17140352D+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 0.000187242 -0.000151645 -0.000075399 2 6 -0.000078870 0.000304902 0.000011779 3 6 -0.000067929 -0.000051434 -0.000027777 4 6 -0.000024621 0.000015664 0.000027230 5 6 -0.000000543 -0.000028341 0.000097409 6 6 0.000550035 0.000321755 -0.000113380 7 1 0.000110189 -0.000167767 0.000018284 8 1 -0.000089903 0.000049492 0.000042444 9 1 -0.000008381 -0.000038362 0.000032658 10 1 -0.000027235 -0.000053498 -0.000023564 11 1 0.000094968 -0.000027256 -0.000035945 12 1 -0.000130694 0.000161089 0.000068746 13 6 0.000125581 0.000016033 0.000143156 14 1 -0.000083724 -0.000119924 -0.000022500 15 1 0.000017370 -0.000006700 -0.000007703 16 1 -0.000018176 -0.000028558 0.000023568 17 6 -0.000153808 0.000381391 -0.000312669 18 1 -0.000045664 -0.000022444 -0.000027053 19 1 -0.000001357 -0.000044616 -0.000011338 20 1 0.000107761 -0.000206447 0.000320725 21 6 0.000159607 0.000093360 0.000036657 22 1 0.000060198 0.000042177 -0.000036884 23 1 -0.000060030 0.000023146 0.000044217 24 1 -0.000106558 -0.000072944 -0.000032006 25 6 -0.000006155 0.000075558 -0.000046199 26 1 0.000010494 -0.000027415 0.000039272 27 1 0.000005114 -0.000011662 -0.000004582 28 6 0.000040756 0.000033507 -0.000082736 29 1 0.000008915 -0.000007076 0.000030041 30 1 -0.000002455 0.000010779 0.000001258 31 6 0.000000086 0.000005438 0.000023838 32 1 0.000003056 0.000015946 0.000005879 33 6 -0.000076721 -0.000229414 -0.000050791 34 6 0.000001255 0.000199123 -0.000137141 35 1 -0.000043401 0.000048789 0.000159525 36 1 0.000042096 -0.000060714 0.000064453 37 1 -0.000062815 -0.000002204 -0.000041774 38 6 -0.000045353 0.000059132 0.000052182 39 1 0.000025582 -0.000053284 -0.000054334 40 1 0.000036985 0.000029778 -0.000025376 41 6 -0.000159429 0.000150848 -0.000047934 42 1 -0.000004612 0.000029969 0.000020228 43 1 0.000036347 -0.000089347 0.000072553 44 6 0.000026577 0.000053379 -0.000125931 45 6 0.000008256 -0.000244669 0.000173092 46 1 0.000017837 0.000002034 0.000015639 47 6 -0.000143897 -0.000082570 0.000234366 48 1 0.000070387 0.000343422 -0.000080992 49 1 -0.000196465 -0.000077706 -0.000128221 50 1 0.000278155 -0.000184776 -0.000020563 51 6 0.000353577 -0.000170994 -0.000035887 52 1 -0.000271477 -0.000121236 -0.000196418 53 1 -0.000152192 -0.000184482 0.000295791 54 17 -0.000052714 0.000446601 -0.000159616 55 7 0.001040729 -0.001027042 0.000202416 56 1 -0.000645471 0.000125332 0.000079085 57 1 -0.000165746 0.000566299 -0.000904563 58 1 -0.000078698 0.000274890 0.000599294 59 1 -0.000414059 -0.000285304 -0.000066511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040729 RMS 0.000201393 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 = 0.15935 NET REACTION COORDINATE UP TO THIS POINT = 74.60151 # 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 2.785265 1.172905 -0.472424 2 6 0 1.698344 0.041745 -0.530945 3 6 0 1.651146 -0.902781 0.693673 4 6 0 1.528722 -0.085298 1.987451 5 6 0 2.660022 0.944762 2.091773 6 6 0 2.653215 1.880334 0.890318 7 1 0 0.757653 0.605985 -0.500052 8 1 0 0.586067 0.468422 1.995090 9 1 0 1.524555 -0.753929 2.855597 10 1 0 2.510328 1.519852 3.010718 11 1 0 3.632397 0.454944 2.203542 12 1 0 1.713465 2.450695 0.895910 13 6 0 2.477913 2.213851 -1.560299 14 1 0 3.106689 3.094289 -1.397326 15 1 0 2.692498 1.840709 -2.566270 16 1 0 1.431404 2.535163 -1.528664 17 6 0 4.225450 0.692232 -0.693853 18 1 0 4.335913 0.140239 -1.631935 19 1 0 4.875877 1.568020 -0.760175 20 1 0 4.610135 0.064477 0.111841 21 6 0 2.827426 -1.878862 0.823757 22 1 0 2.588287 -2.668988 1.541896 23 1 0 3.115905 -2.355581 -0.115663 24 1 0 3.711387 -1.373628 1.206324 25 6 0 1.693516 -0.737737 -1.836143 26 1 0 1.634420 -0.077838 -2.703255 27 1 0 2.589763 -1.350733 -1.960323 28 6 0 0.412872 -1.660158 -1.925462 29 1 0 -0.455348 -0.997809 -1.936664 30 1 0 0.444395 -2.257699 -2.837485 31 6 0 0.267596 -1.826284 0.565895 32 1 0 0.338756 -2.557763 1.376722 33 6 0 0.469770 -2.472626 -0.715358 34 6 0 0.871707 -3.879920 -0.809353 35 1 0 1.497189 -4.092359 -1.678818 36 1 0 1.302077 -4.276610 0.110372 37 1 0 -0.076228 -4.423220 -0.975505 38 6 0 -1.046395 -1.036965 0.707421 39 1 0 -1.090030 -0.649058 1.726256 40 1 0 -1.071624 -0.170337 0.043300 41 6 0 -2.289853 -1.903816 0.451094 42 1 0 -2.288667 -2.259711 -0.586563 43 1 0 -2.257425 -2.793209 1.094165 44 6 0 -3.553840 -1.116830 0.715030 45 6 0 -4.143678 -0.476401 -0.305569 46 1 0 -3.708870 -0.577166 -1.298998 47 6 0 -4.017271 -1.094827 2.142208 48 1 0 -4.369025 -2.087485 2.443204 49 1 0 -3.197170 -0.833133 2.819685 50 1 0 -4.823640 -0.385858 2.321778 51 6 0 -5.331048 0.414423 -0.239605 52 1 0 -6.045576 0.192462 -1.033413 53 1 0 -5.847681 0.379724 0.717490 54 17 0 -4.834104 2.140361 -0.500032 55 7 0 4.760032 4.923946 -0.604055 56 1 0 5.766680 4.810797 -0.587445 57 1 0 4.545499 5.519218 -1.399731 58 1 0 4.512913 5.452898 0.227005 59 1 0 3.453753 2.620172 0.969258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2901324 0.1335561 0.1091013 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.3663997857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000227 -0.000070 0.000356 Rot= 1.000000 -0.000035 0.000012 0.000027 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) = -1298.98532417 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16924297D+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 -0.000237258 0.000195151 0.000190269 2 6 0.000499382 -0.000565789 0.000084605 3 6 -0.000178693 0.000183930 -0.000140997 4 6 0.000045549 0.000146002 0.000042611 5 6 -0.000070486 -0.000020116 -0.000129407 6 6 -0.001294444 -0.000443353 0.000016370 7 1 -0.000349245 0.000336887 0.000015143 8 1 0.000062369 -0.000068496 -0.000012030 9 1 0.000015055 0.000063847 -0.000027008 10 1 0.000020905 0.000011811 0.000095206 11 1 -0.000051923 0.000043643 -0.000009422 12 1 0.000326114 -0.000411525 -0.000042155 13 6 -0.000008266 0.000029209 -0.000417552 14 1 0.000163785 0.000161729 0.000019328 15 1 -0.000003122 0.000037340 0.000033932 16 1 -0.000162772 0.000049802 0.000050821 17 6 0.000266326 -0.000713901 0.000495373 18 1 -0.000006174 0.000065436 0.000005976 19 1 0.000092107 0.000065661 0.000038233 20 1 -0.000079131 0.000384363 -0.000503987 21 6 -0.000135233 -0.000134389 0.000007511 22 1 -0.000043551 -0.000017501 0.000017689 23 1 0.000079947 -0.000031696 -0.000059174 24 1 0.000146598 0.000100091 -0.000020601 25 6 0.000026527 -0.000024507 0.000052190 26 1 -0.000018286 0.000001594 -0.000050942 27 1 -0.000040517 0.000054639 0.000038669 28 6 -0.000022106 0.000051240 0.000170324 29 1 0.000003289 -0.000034804 -0.000024117 30 1 -0.000005577 -0.000005923 -0.000019364 31 6 0.000054715 0.000079137 0.000000610 32 1 -0.000012189 -0.000040931 -0.000015461 33 6 0.000062610 0.000432105 0.000047797 34 6 -0.000122328 -0.000321549 0.000316036 35 1 0.000164146 -0.000051373 -0.000256591 36 1 -0.000171707 0.000095283 -0.000103944 37 1 0.000090163 -0.000036264 -0.000044799 38 6 0.000020183 -0.000163573 0.000051544 39 1 0.000025522 0.000082495 0.000144139 40 1 -0.000043058 0.000044513 -0.000072997 41 6 0.000258328 -0.000286299 0.000354151 42 1 -0.000058283 -0.000081814 -0.000118545 43 1 -0.000070622 0.000396396 -0.000278314 44 6 0.000148134 -0.000146043 0.000154313 45 6 -0.000034569 0.000205083 -0.000220608 46 1 -0.000006699 0.000015337 -0.000013213 47 6 0.000509489 0.000159479 0.000007237 48 1 -0.000060399 -0.000234880 0.000067070 49 1 -0.000150304 -0.000142693 -0.000107340 50 1 -0.000253913 0.000233998 0.000076316 51 6 -0.000681873 0.000276999 0.000018898 52 1 0.000417102 0.000257381 0.000285204 53 1 0.000256068 0.000286146 -0.000424993 54 17 -0.000406228 -0.001005202 0.000107515 55 7 -0.001646927 0.001791147 -0.000150552 56 1 0.000964934 0.000002498 -0.000251111 57 1 0.000587427 -0.001274623 0.001436151 58 1 0.000216015 -0.000617193 -0.001018131 59 1 0.000903096 0.000534065 0.000092122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791147 RMS 0.000358050 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 = 0.18165 NET REACTION COORDINATE UP TO THIS POINT = 74.78315 # 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 2.785573 1.173937 -0.472834 2 6 0 1.698526 0.042327 -0.531606 3 6 0 1.650990 -0.901691 0.692764 4 6 0 1.528972 -0.084275 1.986646 5 6 0 2.659714 0.945612 2.091028 6 6 0 2.652539 1.880964 0.889791 7 1 0 0.757747 0.608682 -0.501110 8 1 0 0.586310 0.469040 1.993896 9 1 0 1.525026 -0.752497 2.854671 10 1 0 2.511124 1.520711 3.010448 11 1 0 3.631936 0.455866 2.202289 12 1 0 1.713217 2.449547 0.894425 13 6 0 2.478873 2.215290 -1.561728 14 1 0 3.109414 3.094912 -1.398668 15 1 0 2.691982 1.841556 -2.567583 16 1 0 1.432590 2.538417 -1.529008 17 6 0 4.226260 0.692112 -0.693962 18 1 0 4.336436 0.141992 -1.633128 19 1 0 4.877040 1.568004 -0.759107 20 1 0 4.611708 0.064617 0.109316 21 6 0 2.827514 -1.877936 0.822486 22 1 0 2.588459 -2.668036 1.540868 23 1 0 3.116172 -2.354709 -0.117050 24 1 0 3.712054 -1.372155 1.204198 25 6 0 1.693121 -0.737101 -1.836442 26 1 0 1.633696 -0.077882 -2.704116 27 1 0 2.589291 -1.350046 -1.960321 28 6 0 0.412468 -1.659365 -1.924645 29 1 0 -0.455825 -0.997208 -1.936114 30 1 0 0.443591 -2.257330 -2.836541 31 6 0 0.267771 -1.824941 0.566447 32 1 0 0.338948 -2.556820 1.376995 33 6 0 0.469732 -2.471322 -0.714677 34 6 0 0.870561 -3.879737 -0.808585 35 1 0 1.496610 -4.092785 -1.678186 36 1 0 1.299433 -4.275685 0.111580 37 1 0 -0.076994 -4.422979 -0.975272 38 6 0 -1.046193 -1.036003 0.708024 39 1 0 -1.089617 -0.646611 1.726697 40 1 0 -1.071905 -0.170065 0.042666 41 6 0 -2.289416 -1.902678 0.451661 42 1 0 -2.288770 -2.260217 -0.585804 43 1 0 -2.258684 -2.790573 1.095104 44 6 0 -3.553177 -1.114947 0.715072 45 6 0 -4.146038 -0.476150 -0.305710 46 1 0 -3.713166 -0.577198 -1.299974 47 6 0 -4.016046 -1.092527 2.142684 48 1 0 -4.400762 -2.076720 2.433068 49 1 0 -3.188746 -0.867411 2.822889 50 1 0 -4.799247 -0.358959 2.330400 51 6 0 -5.334474 0.414089 -0.238680 52 1 0 -6.048385 0.192609 -1.031593 53 1 0 -5.849236 0.381724 0.718527 54 17 0 -4.836145 2.135492 -0.500677 55 7 0 4.767017 4.919692 -0.599551 56 1 0 5.775968 4.811646 -0.590692 57 1 0 4.545755 5.497096 -1.402348 58 1 0 4.523860 5.459333 0.223184 59 1 0 3.456408 2.620826 0.969350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904843 0.1334630 0.1090859 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.5060967716 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000099 0.000116 -0.000087 Rot= 1.000000 0.000051 -0.000015 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) = -1298.98534749 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16544050D+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 0.000048868 -0.000134168 -0.000099880 2 6 -0.000126325 0.000296449 0.000002111 3 6 0.000007240 0.000050642 0.000109707 4 6 -0.000008969 0.000133527 -0.000049351 5 6 -0.000007660 0.000077770 0.000006731 6 6 0.000757658 0.000200832 0.000005130 7 1 0.000147035 -0.000157002 0.000038702 8 1 -0.000046112 0.000010867 0.000037316 9 1 -0.000025901 -0.000112499 0.000119511 10 1 -0.000045953 -0.000066321 -0.000058909 11 1 0.000093302 -0.000022035 -0.000013127 12 1 -0.000187653 0.000200651 0.000047900 13 6 -0.000002273 0.000026960 0.000139223 14 1 -0.000007134 -0.000081333 -0.000022775 15 1 0.000037024 -0.000004870 -0.000043757 16 1 0.000057112 -0.000032411 0.000032100 17 6 -0.000183139 0.000365162 -0.000375175 18 1 -0.000003467 0.000015157 -0.000006894 19 1 -0.000014364 0.000013635 -0.000003329 20 1 0.000087231 -0.000290439 0.000350138 21 6 0.000089837 -0.000015866 0.000051919 22 1 0.000025986 0.000058116 -0.000033126 23 1 -0.000015536 -0.000010971 0.000021757 24 1 -0.000113843 -0.000060878 -0.000041886 25 6 0.000030592 0.000028418 -0.000058855 26 1 0.000004695 0.000016000 0.000007102 27 1 0.000011125 -0.000015640 -0.000014829 28 6 0.000010981 -0.000010746 -0.000138033 29 1 -0.000007595 0.000014399 0.000013834 30 1 0.000002212 0.000025997 0.000035359 31 6 0.000093994 -0.000083246 -0.000030395 32 1 0.000023844 0.000040859 0.000007951 33 6 -0.000079567 -0.000198652 0.000007397 34 6 -0.000050769 0.000195697 -0.000093375 35 1 0.000019275 0.000038817 0.000082096 36 1 0.000056193 -0.000077357 0.000098931 37 1 -0.000074131 -0.000013987 -0.000067753 38 6 -0.000003402 0.000155051 -0.000050462 39 1 -0.000024473 -0.000046647 -0.000074932 40 1 0.000015515 -0.000014991 0.000060020 41 6 -0.000130617 0.000121137 -0.000161960 42 1 0.000026614 0.000068413 0.000062246 43 1 0.000020316 -0.000161020 0.000120413 44 6 -0.000304855 0.000256905 -0.000355783 45 6 0.000226957 -0.000407645 0.000430352 46 1 0.000017638 -0.000012406 0.000021453 47 6 -0.000351175 -0.000095881 -0.000138305 48 1 0.000003980 0.000017978 -0.000048135 49 1 0.000281358 0.000142894 0.000189891 50 1 0.000068427 -0.000047591 -0.000049641 51 6 0.000282180 -0.000294097 0.000177922 52 1 -0.000184362 -0.000150880 -0.000115277 53 1 -0.000088270 -0.000070357 0.000069176 54 17 -0.000087487 0.000514517 -0.000133780 55 7 0.001134576 -0.000967618 0.000165902 56 1 -0.000495616 0.000010884 0.000107617 57 1 -0.000352572 0.000516368 -0.000637111 58 1 -0.000153636 0.000360291 0.000361411 59 1 -0.000504908 -0.000316838 -0.000064483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134576 RMS 0.000204476 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 = 0.16619 NET REACTION COORDINATE UP TO THIS POINT = 74.94934 # 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 2.785642 1.174017 -0.471959 2 6 0 1.699051 0.043072 -0.530552 3 6 0 1.651385 -0.901266 0.694126 4 6 0 1.529126 -0.083707 1.987959 5 6 0 2.660488 0.945914 2.091952 6 6 0 2.653615 1.881199 0.890833 7 1 0 0.758439 0.607587 -0.499525 8 1 0 0.586559 0.469900 1.995406 9 1 0 1.524327 -0.752660 2.856473 10 1 0 2.510324 1.520309 3.011121 11 1 0 3.632875 0.455890 2.203625 12 1 0 1.713327 2.450704 0.896371 13 6 0 2.478623 2.215851 -1.559398 14 1 0 3.112452 3.093036 -1.397618 15 1 0 2.688376 1.842248 -2.566311 16 1 0 1.433744 2.541948 -1.523274 17 6 0 4.226062 0.694020 -0.694170 18 1 0 4.338806 0.155953 -1.639975 19 1 0 4.877820 1.570153 -0.745165 20 1 0 4.607503 0.053977 0.103741 21 6 0 2.827242 -1.878379 0.824175 22 1 0 2.586841 -2.668875 1.541338 23 1 0 3.117080 -2.354399 -0.115274 24 1 0 3.711057 -1.373771 1.207979 25 6 0 1.694289 -0.736274 -1.836000 26 1 0 1.635376 -0.076310 -2.703178 27 1 0 2.590411 -1.349405 -1.959955 28 6 0 0.413437 -1.658436 -1.925518 29 1 0 -0.454824 -0.996082 -1.936702 30 1 0 0.445052 -2.255736 -2.837597 31 6 0 0.268043 -1.825237 0.565844 32 1 0 0.339585 -2.556740 1.376603 33 6 0 0.470049 -2.471285 -0.715574 34 6 0 0.871497 -3.878929 -0.810578 35 1 0 1.502071 -4.089477 -1.677040 36 1 0 1.296529 -4.278009 0.110429 37 1 0 -0.075222 -4.421541 -0.984494 38 6 0 -1.046661 -1.036523 0.707726 39 1 0 -1.090766 -0.649012 1.726738 40 1 0 -1.072258 -0.169515 0.044246 41 6 0 -2.290048 -1.903884 0.451141 42 1 0 -2.289011 -2.259192 -0.586653 43 1 0 -2.258082 -2.793289 1.093942 44 6 0 -3.554048 -1.116682 0.715476 45 6 0 -4.144503 -0.477563 -0.304330 46 1 0 -3.711293 -0.578297 -1.298469 47 6 0 -4.017592 -1.093938 2.142790 48 1 0 -4.423043 -2.071862 2.426424 49 1 0 -3.184152 -0.888291 2.824872 50 1 0 -4.784863 -0.344443 2.333663 51 6 0 -5.333524 0.411201 -0.237093 52 1 0 -6.049126 0.186841 -1.029254 53 1 0 -5.848379 0.378659 0.720186 54 17 0 -4.840310 2.137974 -0.501832 55 7 0 4.773083 4.915487 -0.601653 56 1 0 5.782391 4.825313 -0.607092 57 1 0 4.524979 5.458536 -1.423756 58 1 0 4.536921 5.486787 0.203281 59 1 0 3.453465 2.621679 0.969620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904448 0.1333706 0.1090289 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.1574232149 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000030 -0.000005 -0.000193 Rot= 1.000000 0.000065 -0.000022 -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) = -1298.98533269 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16654527D+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 0.000002204 0.000234706 0.000181115 2 6 0.000341039 -0.000528833 -0.000073398 3 6 -0.000069469 -0.000048500 -0.000229695 4 6 -0.000032034 -0.000301681 0.000141528 5 6 0.000038547 -0.000211017 0.000014228 6 6 -0.001363230 -0.000261727 -0.000067984 7 1 -0.000364804 0.000290364 -0.000022057 8 1 -0.000020452 0.000001833 -0.000016488 9 1 0.000062735 0.000248666 -0.000274075 10 1 0.000096203 0.000126173 0.000123595 11 1 -0.000094311 0.000078229 -0.000002993 12 1 0.000318800 -0.000383422 -0.000027627 13 6 0.000143510 0.000061946 -0.000267341 14 1 -0.000035819 0.000013720 0.000041160 15 1 -0.000056071 0.000037715 0.000114501 16 1 -0.000133732 0.000049928 -0.000024261 17 6 0.000369636 -0.000614042 0.000630930 18 1 0.000002548 -0.000042277 -0.000003805 19 1 0.000009308 -0.000056672 0.000002614 20 1 -0.000203120 0.000538867 -0.000649245 21 6 -0.000113658 0.000032698 0.000020168 22 1 -0.000021408 -0.000056748 0.000051490 23 1 -0.000023150 -0.000004772 -0.000047950 24 1 0.000131101 0.000074394 0.000043916 25 6 -0.000059947 0.000019476 0.000118741 26 1 -0.000008761 -0.000032260 0.000004487 27 1 0.000001617 0.000044239 0.000030268 28 6 0.000018669 0.000069214 0.000230015 29 1 0.000030237 -0.000034254 -0.000015014 30 1 -0.000016914 -0.000047161 -0.000067568 31 6 -0.000090300 0.000150979 0.000063752 32 1 -0.000035311 -0.000049796 -0.000035285 33 6 0.000073662 0.000325627 0.000001976 34 6 -0.000038253 -0.000164289 0.000277740 35 1 0.000122242 -0.000007556 -0.000212080 36 1 -0.000127858 0.000071693 -0.000060545 37 1 -0.000003656 -0.000050986 -0.000034180 38 6 -0.000011397 -0.000303332 0.000093786 39 1 0.000067182 0.000084779 0.000154567 40 1 -0.000053622 0.000061649 -0.000140218 41 6 0.000162792 -0.000131480 0.000319311 42 1 -0.000047152 -0.000123435 -0.000132249 43 1 -0.000009774 0.000301875 -0.000215392 44 6 0.000857634 -0.000510722 0.000761713 45 6 -0.000629289 0.000742617 -0.000932311 46 1 -0.000000892 0.000018885 0.000012958 47 6 0.000684017 0.000248940 0.000516223 48 1 0.000134875 0.000133508 0.000103436 49 1 -0.000810843 -0.000279064 -0.000512894 50 1 -0.000002005 -0.000152009 0.000019349 51 6 -0.000384562 0.000535561 -0.000496680 52 1 0.000403955 0.000219769 0.000294366 53 1 0.000084634 0.000090755 0.000063106 54 17 -0.000392376 -0.001052126 0.000076945 55 7 -0.001169631 0.001238319 -0.000587495 56 1 0.000788399 -0.000112340 -0.000142495 57 1 0.000523443 -0.000737770 0.001116658 58 1 0.000006088 -0.000438508 -0.000415450 59 1 0.000948722 0.000589654 0.000082129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363230 RMS 0.000345971 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 = 0.18075 NET REACTION COORDINATE UP TO THIS POINT = 75.13009 # 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 2.786642 1.174682 -0.470853 2 6 0 1.699355 0.043689 -0.530360 3 6 0 1.651444 -0.901168 0.693727 4 6 0 1.529723 -0.084569 1.988086 5 6 0 2.661307 0.944708 2.092910 6 6 0 2.654372 1.880908 0.892343 7 1 0 0.758758 0.609548 -0.499384 8 1 0 0.587300 0.469186 1.995984 9 1 0 1.525497 -0.753580 2.855739 10 1 0 2.512851 1.519135 3.012632 11 1 0 3.633376 0.454389 2.203807 12 1 0 1.714863 2.449981 0.897842 13 6 0 2.480210 2.217042 -1.558350 14 1 0 3.113009 3.094862 -1.395614 15 1 0 2.691086 1.843784 -2.564936 16 1 0 1.434827 2.542403 -1.523633 17 6 0 4.226913 0.692975 -0.692908 18 1 0 4.337975 0.149416 -1.635775 19 1 0 4.878696 1.568617 -0.750392 20 1 0 4.609841 0.058556 0.106882 21 6 0 2.827114 -1.878389 0.823442 22 1 0 2.587011 -2.668663 1.541165 23 1 0 3.115996 -2.354897 -0.116110 24 1 0 3.711524 -1.373739 1.206406 25 6 0 1.694071 -0.734941 -1.835835 26 1 0 1.635270 -0.074909 -2.702913 27 1 0 2.590004 -1.348242 -1.959968 28 6 0 0.412915 -1.656445 -1.925210 29 1 0 -0.455006 -0.993721 -1.936191 30 1 0 0.443969 -2.253614 -2.837514 31 6 0 0.267893 -1.824009 0.565864 32 1 0 0.338904 -2.556350 1.375972 33 6 0 0.469631 -2.469479 -0.715801 34 6 0 0.870373 -3.877551 -0.811118 35 1 0 1.497260 -4.089654 -1.680099 36 1 0 1.298490 -4.275263 0.108822 37 1 0 -0.077363 -4.420002 -0.979854 38 6 0 -1.046036 -1.034783 0.708153 39 1 0 -1.089364 -0.646479 1.727084 40 1 0 -1.071702 -0.168229 0.043720 41 6 0 -2.289337 -1.901506 0.451651 42 1 0 -2.288606 -2.257747 -0.586118 43 1 0 -2.257635 -2.790310 1.094423 44 6 0 -3.553521 -1.114952 0.715975 45 6 0 -4.147824 -0.478039 -0.304649 46 1 0 -3.715615 -0.579444 -1.299179 47 6 0 -4.015105 -1.091378 2.143940 48 1 0 -4.394589 -2.076331 2.437113 49 1 0 -3.188227 -0.859746 2.822780 50 1 0 -4.801311 -0.361303 2.330193 51 6 0 -5.337741 0.410023 -0.237472 52 1 0 -6.052821 0.185407 -1.029165 53 1 0 -5.851572 0.377627 0.720469 54 17 0 -4.844511 2.134055 -0.503177 55 7 0 4.780270 4.913380 -0.605976 56 1 0 5.789247 4.810316 -0.607821 57 1 0 4.544784 5.476020 -1.416243 58 1 0 4.544556 5.467654 0.209692 59 1 0 3.457187 2.620717 0.972029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907218 0.1332324 0.1089831 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.1837527453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000247 0.000052 0.000146 Rot= 1.000000 0.000036 -0.000001 0.000048 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) = -1298.98536265 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16736620D+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 -0.000004274 -0.000044997 0.000011202 2 6 0.000093601 0.000000372 0.000059446 3 6 -0.000045809 0.000019855 -0.000070513 4 6 0.000035152 0.000093129 0.000007773 5 6 -0.000040137 -0.000008135 -0.000009843 6 6 0.000083441 0.000022589 -0.000015351 7 1 -0.000037019 0.000014072 0.000020632 8 1 -0.000027541 0.000018874 0.000020872 9 1 -0.000009464 -0.000027129 0.000033206 10 1 -0.000027157 -0.000019581 0.000004334 11 1 0.000037203 -0.000002939 -0.000022413 12 1 -0.000024173 0.000016176 0.000021127 13 6 0.000009863 0.000042817 -0.000038088 14 1 0.000022879 0.000004814 -0.000003707 15 1 0.000010940 0.000006296 -0.000000480 16 1 -0.000020896 -0.000009494 0.000018818 17 6 -0.000015829 0.000031845 -0.000051063 18 1 -0.000007113 0.000002596 -0.000014847 19 1 0.000015951 0.000003939 -0.000011534 20 1 0.000026843 -0.000032308 0.000059444 21 6 0.000020513 -0.000028823 0.000015125 22 1 -0.000006723 0.000011680 -0.000006797 23 1 0.000004054 0.000000541 -0.000008241 24 1 0.000010772 0.000003675 -0.000023620 25 6 0.000022008 0.000016476 0.000025348 26 1 -0.000005209 0.000005318 -0.000010746 27 1 0.000003427 0.000002984 0.000005603 28 6 -0.000020259 0.000039741 -0.000015869 29 1 0.000009132 -0.000012983 0.000000790 30 1 -0.000005660 -0.000004690 -0.000018150 31 6 0.000009454 0.000013415 0.000035100 32 1 -0.000004734 0.000004108 -0.000005324 33 6 0.000012699 0.000025876 -0.000001701 34 6 -0.000078718 0.000007272 0.000089560 35 1 0.000068914 0.000033198 -0.000058959 36 1 -0.000036788 -0.000018322 0.000036367 37 1 -0.000023279 -0.000040704 -0.000046849 38 6 0.000006726 0.000019174 -0.000018887 39 1 0.000012966 0.000005722 0.000017574 40 1 -0.000002581 0.000002536 0.000003745 41 6 0.000014589 -0.000031501 0.000009520 42 1 -0.000010093 -0.000002243 -0.000002022 43 1 -0.000001684 0.000022886 -0.000019020 44 6 -0.000092635 0.000086310 -0.000078316 45 6 0.000046017 -0.000052105 0.000062210 46 1 0.000000702 -0.000009546 0.000024467 47 6 0.000024378 0.000006342 -0.000177273 48 1 -0.000059797 -0.000196182 0.000035028 49 1 0.000200029 0.000064335 0.000127779 50 1 -0.000144974 0.000123573 0.000013600 51 6 -0.000037928 -0.000010654 -0.000017851 52 1 0.000084721 -0.000005818 0.000079398 53 1 0.000022539 0.000041090 -0.000039592 54 17 -0.000207648 -0.000143934 -0.000026032 55 7 0.000211645 -0.000213388 -0.000094795 56 1 -0.000049618 0.000021417 0.000046937 57 1 -0.000004105 0.000066691 -0.000144068 58 1 -0.000021282 0.000060758 0.000182003 59 1 -0.000048031 -0.000047015 -0.000015056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213388 RMS 0.000056708 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 = 0.16481 NET REACTION COORDINATE UP TO THIS POINT = 75.29490 # 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 2.787561 1.175430 -0.471772 2 6 0 1.699951 0.045127 -0.530442 3 6 0 1.652017 -0.899367 0.693783 4 6 0 1.530482 -0.082125 1.987926 5 6 0 2.662030 0.946838 2.092368 6 6 0 2.655952 1.882204 0.891184 7 1 0 0.759645 0.611155 -0.499234 8 1 0 0.588175 0.471899 1.995553 9 1 0 1.525566 -0.751153 2.856184 10 1 0 2.512318 1.521319 3.011651 11 1 0 3.634084 0.456275 2.204188 12 1 0 1.716848 2.452687 0.896634 13 6 0 2.481607 2.217657 -1.559837 14 1 0 3.113859 3.096118 -1.397323 15 1 0 2.694004 1.843981 -2.566058 16 1 0 1.435926 2.541924 -1.526512 17 6 0 4.227684 0.693306 -0.693358 18 1 0 4.337431 0.142724 -1.632326 19 1 0 4.879013 1.568779 -0.758530 20 1 0 4.612221 0.064608 0.111089 21 6 0 2.827852 -1.876573 0.822946 22 1 0 2.588284 -2.666629 1.540978 23 1 0 3.116158 -2.353237 -0.116671 24 1 0 3.712731 -1.371814 1.204710 25 6 0 1.694036 -0.733789 -1.835982 26 1 0 1.634947 -0.073716 -2.703097 27 1 0 2.589690 -1.347366 -1.960444 28 6 0 0.412619 -1.655380 -1.925385 29 1 0 -0.455269 -0.992641 -1.936474 30 1 0 0.443744 -2.252650 -2.837632 31 6 0 0.268245 -1.822143 0.565761 32 1 0 0.339246 -2.554087 1.376229 33 6 0 0.469407 -2.468234 -0.715763 34 6 0 0.869103 -3.876733 -0.809955 35 1 0 1.490687 -4.091339 -1.682023 36 1 0 1.301940 -4.272132 0.108894 37 1 0 -0.079876 -4.419495 -0.970792 38 6 0 -1.046318 -1.033065 0.707441 39 1 0 -1.089438 -0.643946 1.726098 40 1 0 -1.072248 -0.166998 0.042519 41 6 0 -2.289593 -1.900874 0.451887 42 1 0 -2.289200 -2.257201 -0.585742 43 1 0 -2.257001 -2.789593 1.094840 44 6 0 -3.554950 -1.115500 0.716750 45 6 0 -4.149318 -0.479721 -0.303170 46 1 0 -3.717560 -0.581642 -1.297854 47 6 0 -4.014635 -1.091424 2.145261 48 1 0 -4.378166 -2.080965 2.444956 49 1 0 -3.188519 -0.841832 2.820992 50 1 0 -4.812037 -0.372364 2.329184 51 6 0 -5.340492 0.406644 -0.236307 52 1 0 -6.055434 0.179519 -1.027357 53 1 0 -5.854103 0.375583 0.721428 54 17 0 -4.851245 2.131943 -0.504645 55 7 0 4.792336 4.905723 -0.604690 56 1 0 5.799341 4.788846 -0.601746 57 1 0 4.570019 5.492070 -1.403041 58 1 0 4.558981 5.443081 0.223718 59 1 0 3.458476 2.621201 0.970337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2910828 0.1330283 0.1089012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.9490192888 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000327 0.000008 0.000186 Rot= 1.000000 0.000061 0.000006 0.000058 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) = -1298.98536190 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16707313D+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 0.000054059 0.000179841 0.000012895 2 6 0.000069615 -0.000159988 -0.000088472 3 6 -0.000107917 0.000000419 -0.000103096 4 6 -0.000089474 -0.000272448 0.000098279 5 6 0.000092641 -0.000136083 -0.000008180 6 6 -0.000543789 -0.000024561 -0.000031941 7 1 -0.000117481 0.000077577 0.000001792 8 1 -0.000036084 -0.000004547 -0.000006276 9 1 0.000037408 0.000175492 -0.000205741 10 1 0.000070088 0.000102973 0.000073850 11 1 -0.000069598 0.000065628 -0.000006072 12 1 0.000129866 -0.000159526 -0.000009634 13 6 0.000114217 -0.000038482 -0.000073576 14 1 -0.000020752 -0.000059907 0.000012574 15 1 -0.000017233 0.000025526 0.000044276 16 1 -0.000063271 0.000032874 0.000023549 17 6 0.000148092 -0.000289131 0.000232233 18 1 0.000013498 0.000027294 0.000003585 19 1 -0.000014707 -0.000014862 0.000034590 20 1 -0.000069533 0.000206470 -0.000288179 21 6 -0.000019346 0.000032966 0.000027214 22 1 0.000001325 -0.000021335 0.000036432 23 1 -0.000029020 -0.000017030 -0.000037015 24 1 -0.000021588 0.000011652 0.000013072 25 6 -0.000071581 0.000034239 0.000033066 26 1 0.000009399 -0.000024527 0.000025593 27 1 0.000022607 0.000011992 0.000006019 28 6 0.000049613 -0.000001484 0.000064298 29 1 0.000009224 -0.000002366 0.000010478 30 1 -0.000006199 0.000006231 -0.000006963 31 6 -0.000036877 0.000122276 0.000061187 32 1 -0.000029078 -0.000013887 -0.000012646 33 6 0.000015526 0.000037101 0.000004353 34 6 -0.000119971 0.000054414 0.000081442 35 1 0.000105468 -0.000003006 -0.000033551 36 1 -0.000014539 -0.000000523 -0.000007189 37 1 -0.000024041 -0.000001832 -0.000078139 38 6 0.000011266 -0.000157565 0.000086383 39 1 0.000003267 -0.000017422 0.000007331 40 1 -0.000017863 0.000021787 -0.000054177 41 6 0.000040104 0.000119171 0.000181307 42 1 -0.000010122 -0.000023680 -0.000057596 43 1 0.000038897 0.000067323 -0.000045439 44 6 0.000663866 -0.000512731 0.000713690 45 6 -0.000551628 0.000481411 -0.000723479 46 1 -0.000013130 0.000044189 0.000020123 47 6 0.000432189 0.000174431 0.000390721 48 1 0.000099539 0.000137009 -0.000028001 49 1 -0.000554799 -0.000222059 -0.000304496 50 1 0.000096108 -0.000074638 -0.000024736 51 6 -0.000021922 0.000211912 -0.000295735 52 1 0.000057423 0.000027908 0.000045170 53 1 -0.000018764 -0.000049153 0.000161034 54 17 -0.000185047 -0.000350706 -0.000026151 55 7 -0.000460946 0.000544103 -0.000104400 56 1 0.000383630 -0.000014879 -0.000094754 57 1 0.000184899 -0.000460198 0.000576837 58 1 0.000017376 -0.000150147 -0.000369624 59 1 0.000385084 0.000244496 0.000041885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723479 RMS 0.000188388 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 = 0.18749 NET REACTION COORDINATE UP TO THIS POINT = 75.48239 # 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 2.788052 1.176707 -0.470855 2 6 0 1.699698 0.046529 -0.530469 3 6 0 1.651366 -0.898556 0.693266 4 6 0 1.530338 -0.082137 1.987790 5 6 0 2.662606 0.946478 2.092816 6 6 0 2.656199 1.882992 0.892400 7 1 0 0.759571 0.613333 -0.499248 8 1 0 0.588291 0.472259 1.995899 9 1 0 1.526094 -0.750892 2.855156 10 1 0 2.515204 1.521202 3.012716 11 1 0 3.634310 0.455577 2.203443 12 1 0 1.717339 2.452568 0.897994 13 6 0 2.482405 2.218955 -1.558467 14 1 0 3.116688 3.095803 -1.396345 15 1 0 2.692145 1.845065 -2.564954 16 1 0 1.437505 2.545979 -1.523180 17 6 0 4.228027 0.694122 -0.693021 18 1 0 4.338326 0.150195 -1.635801 19 1 0 4.879879 1.569674 -0.751222 20 1 0 4.611518 0.060524 0.106753 21 6 0 2.827081 -1.875820 0.822446 22 1 0 2.587335 -2.666256 1.540219 23 1 0 3.115420 -2.352246 -0.117360 24 1 0 3.711676 -1.371335 1.205099 25 6 0 1.693609 -0.731944 -1.835869 26 1 0 1.635060 -0.071925 -2.702890 27 1 0 2.589118 -1.345791 -1.960244 28 6 0 0.411739 -1.652494 -1.925007 29 1 0 -0.455580 -0.988968 -1.934839 30 1 0 0.441613 -2.249010 -2.837810 31 6 0 0.268386 -1.821004 0.565940 32 1 0 0.339311 -2.554111 1.375417 33 6 0 0.468768 -2.466137 -0.716200 34 6 0 0.867804 -3.874575 -0.812118 35 1 0 1.489600 -4.089015 -1.684103 36 1 0 1.300245 -4.271665 0.106091 37 1 0 -0.081708 -4.415896 -0.974320 38 6 0 -1.045470 -1.032025 0.709366 39 1 0 -1.088433 -0.644531 1.728523 40 1 0 -1.071445 -0.165136 0.045389 41 6 0 -2.288387 -1.898876 0.452899 42 1 0 -2.287762 -2.254799 -0.585037 43 1 0 -2.255652 -2.788025 1.095076 44 6 0 -3.553278 -1.114035 0.718004 45 6 0 -4.152563 -0.481586 -0.303525 46 1 0 -3.722556 -0.584815 -1.298787 47 6 0 -4.011215 -1.087765 2.146986 48 1 0 -4.370946 -2.077949 2.448854 49 1 0 -3.187722 -0.835282 2.822180 50 1 0 -4.811343 -0.371467 2.329476 51 6 0 -5.344417 0.403688 -0.236180 52 1 0 -6.060334 0.175028 -1.025694 53 1 0 -5.856118 0.372013 0.723167 54 17 0 -4.856311 2.127323 -0.506887 55 7 0 4.804569 4.898799 -0.604002 56 1 0 5.812933 4.785913 -0.612248 57 1 0 4.570865 5.466352 -1.410938 58 1 0 4.579143 5.452063 0.215157 59 1 0 3.460361 2.622064 0.972174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2915139 0.1328698 0.1088685 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2109.0491212204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000211 0.000119 -0.000052 Rot= 1.000000 0.000062 -0.000026 0.000043 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) = -1298.98537285 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16733626D+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 -0.000053736 -0.000143541 0.000061090 2 6 0.000073446 0.000086067 0.000095192 3 6 0.000055115 0.000013900 0.000077266 4 6 0.000110346 0.000334091 -0.000095050 5 6 -0.000087126 0.000104298 0.000006533 6 6 0.000515177 0.000053020 -0.000006349 7 1 -0.000007241 -0.000026594 0.000017623 8 1 -0.000035181 0.000009485 0.000024928 9 1 -0.000042992 -0.000196723 0.000213833 10 1 -0.000077514 -0.000109053 -0.000072751 11 1 0.000088116 -0.000039362 -0.000029457 12 1 -0.000152958 0.000132774 0.000026077 13 6 -0.000037550 0.000154981 0.000010324 14 1 0.000026372 0.000000078 -0.000020618 15 1 0.000023937 0.000000653 -0.000053129 16 1 0.000009381 -0.000029709 0.000009077 17 6 -0.000051930 0.000192915 -0.000219556 18 1 0.000018209 -0.000006726 0.000016678 19 1 0.000011877 0.000012600 -0.000038229 20 1 0.000035904 -0.000179635 0.000194545 21 6 0.000018111 -0.000100710 0.000024354 22 1 -0.000012467 0.000042033 -0.000037549 23 1 0.000011763 0.000004067 0.000015837 24 1 0.000022819 0.000008378 -0.000033951 25 6 0.000048894 -0.000000186 -0.000014284 26 1 -0.000017142 0.000025705 -0.000051777 27 1 0.000005588 -0.000006566 0.000001829 28 6 -0.000049365 0.000050426 -0.000088372 29 1 0.000003965 -0.000011919 -0.000007519 30 1 -0.000000140 0.000000521 0.000007201 31 6 -0.000013809 -0.000045219 0.000034136 32 1 0.000032776 0.000043802 0.000006727 33 6 0.000022018 0.000004493 -0.000034511 34 6 -0.000070010 -0.000011035 0.000085703 35 1 0.000075997 0.000067811 -0.000063150 36 1 -0.000047939 -0.000015238 0.000062278 37 1 -0.000042352 -0.000070731 -0.000054250 38 6 0.000019821 0.000080994 -0.000070250 39 1 0.000038896 0.000032497 0.000053729 40 1 -0.000005303 0.000024279 0.000011549 41 6 0.000009355 -0.000072546 -0.000101640 42 1 -0.000022624 0.000026425 0.000011000 43 1 -0.000021819 -0.000006797 0.000018764 44 6 -0.000570144 0.000427948 -0.000678309 45 6 0.000551361 -0.000514614 0.000700185 46 1 0.000025208 -0.000035244 0.000017892 47 6 -0.000417607 -0.000141693 -0.000152913 48 1 -0.000033515 0.000063971 -0.000049624 49 1 0.000335666 0.000145078 0.000181176 50 1 0.000078495 -0.000047762 0.000015955 51 6 -0.000123143 -0.000239587 0.000285943 52 1 -0.000019882 -0.000040579 -0.000001280 53 1 0.000050862 0.000053800 -0.000182970 54 17 -0.000124266 0.000185150 -0.000076314 55 7 0.000797889 -0.000517330 0.000005013 56 1 -0.000438243 0.000034277 0.000124352 57 1 -0.000179057 0.000274800 -0.000319554 58 1 -0.000045605 0.000142707 0.000183115 59 1 -0.000316708 -0.000224925 -0.000046547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797889 RMS 0.000170926 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 = 0.17269 NET REACTION COORDINATE UP TO THIS POINT = 75.65507 # 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 2.788477 1.177366 -0.469139 2 6 0 1.700820 0.047544 -0.529227 3 6 0 1.652694 -0.898129 0.694203 4 6 0 1.531869 -0.081923 1.989107 5 6 0 2.663864 0.946274 2.094415 6 6 0 2.657505 1.882818 0.894483 7 1 0 0.760553 0.613989 -0.497524 8 1 0 0.589782 0.472580 1.997385 9 1 0 1.526462 -0.752283 2.856892 10 1 0 2.514808 1.519326 3.014501 11 1 0 3.635777 0.454958 2.205114 12 1 0 1.717980 2.452891 0.900932 13 6 0 2.483012 2.222180 -1.555323 14 1 0 3.120017 3.096901 -1.392635 15 1 0 2.690154 1.849313 -2.562926 16 1 0 1.439126 2.551504 -1.517774 17 6 0 4.228356 0.695474 -0.692440 18 1 0 4.340496 0.161200 -1.640576 19 1 0 4.881637 1.570819 -0.739371 20 1 0 4.608253 0.051441 0.102055 21 6 0 2.827597 -1.876403 0.822798 22 1 0 2.586225 -2.667512 1.538890 23 1 0 3.116768 -2.351396 -0.117214 24 1 0 3.712486 -1.373171 1.207005 25 6 0 1.694257 -0.729980 -1.835622 26 1 0 1.635770 -0.069124 -2.702220 27 1 0 2.589507 -1.344105 -1.960491 28 6 0 0.411739 -1.649899 -1.925599 29 1 0 -0.455202 -0.985969 -1.935206 30 1 0 0.441529 -2.245926 -2.838677 31 6 0 0.267708 -1.819941 0.565525 32 1 0 0.339037 -2.552914 1.375039 33 6 0 0.468312 -2.464333 -0.716976 34 6 0 0.867295 -3.872946 -0.813553 35 1 0 1.492192 -4.084716 -1.683975 36 1 0 1.295971 -4.271303 0.105702 37 1 0 -0.081247 -4.414330 -0.980667 38 6 0 -1.046521 -1.030937 0.708992 39 1 0 -1.088231 -0.642720 1.728253 40 1 0 -1.073199 -0.164090 0.044669 41 6 0 -2.289647 -1.899232 0.453087 42 1 0 -2.289675 -2.254831 -0.584863 43 1 0 -2.256676 -2.788086 1.095559 44 6 0 -3.555948 -1.115347 0.718001 45 6 0 -4.152116 -0.483282 -0.302006 46 1 0 -3.721511 -0.586980 -1.296931 47 6 0 -4.013597 -1.088255 2.147256 48 1 0 -4.375499 -2.076426 2.450208 49 1 0 -3.186946 -0.835244 2.820917 50 1 0 -4.810595 -0.369916 2.330636 51 6 0 -5.345905 0.399998 -0.235907 52 1 0 -6.060657 0.169100 -1.025908 53 1 0 -5.858636 0.370053 0.721982 54 17 0 -4.861307 2.125992 -0.508039 55 7 0 4.816354 4.893664 -0.608737 56 1 0 5.824628 4.791743 -0.630247 57 1 0 4.560856 5.432476 -1.430708 58 1 0 4.599755 5.473017 0.196378 59 1 0 3.459485 2.622209 0.973976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2917156 0.1326858 0.1087826 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.6931054552 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000136 0.000097 -0.000175 Rot= 1.000000 0.000083 -0.000020 0.000026 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) = -1298.98536141 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16890635D+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 0.000119205 0.000309890 -0.000135356 2 6 -0.000091775 -0.000038474 -0.000132134 3 6 -0.000220974 0.000101729 -0.000140976 4 6 -0.000231936 -0.000519909 0.000303120 5 6 0.000219643 -0.000309922 -0.000003215 6 6 -0.000695035 0.000036510 -0.000024982 7 1 -0.000055864 -0.000001616 0.000037624 8 1 -0.000008075 -0.000017448 -0.000002849 9 1 0.000053159 0.000361476 -0.000407732 10 1 0.000065224 0.000179640 0.000145091 11 1 -0.000103566 0.000112640 -0.000019450 12 1 0.000184660 -0.000206506 -0.000010451 13 6 0.000121859 -0.000208465 0.000043327 14 1 -0.000038373 -0.000045059 -0.000000369 15 1 0.000013295 0.000024618 0.000065379 16 1 -0.000095852 0.000009120 0.000038061 17 6 0.000213634 -0.000251628 0.000222917 18 1 -0.000022191 0.000002294 0.000023298 19 1 -0.000025758 -0.000102383 -0.000012654 20 1 -0.000093564 0.000324561 -0.000289675 21 6 0.000023232 0.000099868 0.000094338 22 1 0.000013177 -0.000082561 0.000081695 23 1 -0.000007798 -0.000067163 -0.000131842 24 1 -0.000118289 -0.000038662 0.000001419 25 6 -0.000016476 0.000041731 0.000065282 26 1 0.000015560 -0.000025204 0.000051729 27 1 0.000012308 -0.000005880 -0.000009612 28 6 0.000089042 0.000008682 0.000108964 29 1 -0.000021417 -0.000003865 -0.000003564 30 1 0.000002155 -0.000018663 -0.000013149 31 6 0.000113094 0.000075132 -0.000004539 32 1 -0.000049799 -0.000017609 -0.000030423 33 6 -0.000014080 0.000019794 0.000056373 34 6 -0.000140825 0.000229603 -0.000007894 35 1 0.000128894 -0.000059284 -0.000023413 36 1 0.000071065 -0.000062550 0.000065319 37 1 -0.000072801 -0.000040170 -0.000077024 38 6 -0.000033780 -0.000014993 0.000032162 39 1 -0.000086635 -0.000072996 -0.000121492 40 1 0.000000230 -0.000104157 0.000055476 41 6 0.000005215 0.000247364 0.000201564 42 1 0.000079017 -0.000031879 -0.000002261 43 1 0.000077771 -0.000034649 -0.000002810 44 6 0.001171735 -0.000867507 0.001492531 45 6 -0.001192835 0.000895069 -0.001360149 46 1 -0.000020861 0.000090919 -0.000035945 47 6 0.000974225 0.000343308 0.000152551 48 1 -0.000036089 -0.000382015 0.000111960 49 1 -0.000480903 -0.000280980 -0.000277430 50 1 -0.000366037 0.000310533 0.000005960 51 6 0.000236903 0.000254857 -0.000471167 52 1 0.000013519 0.000037480 -0.000001561 53 1 -0.000093944 -0.000119210 0.000348770 54 17 -0.000194893 -0.000329262 -0.000059050 55 7 -0.000826009 0.001020235 -0.000030623 56 1 0.000506453 -0.000080931 -0.000100201 57 1 0.000400207 -0.000399710 0.000843880 58 1 0.000064557 -0.000577965 -0.000740699 59 1 0.000467395 0.000282222 0.000035902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492531 RMS 0.000316748 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 = 0.18046 NET REACTION COORDINATE UP TO THIS POINT = 75.83553 # 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 2.789477 1.178503 -0.467815 2 6 0 1.700768 0.048823 -0.528511 3 6 0 1.652033 -0.897753 0.694331 4 6 0 1.531935 -0.082905 1.989903 5 6 0 2.665037 0.944713 2.095783 6 6 0 2.659005 1.882846 0.896543 7 1 0 0.760886 0.615687 -0.496469 8 1 0 0.590160 0.471990 1.998942 9 1 0 1.527449 -0.752892 2.856541 10 1 0 2.517819 1.518172 3.016365 11 1 0 3.636387 0.453088 2.205664 12 1 0 1.720330 2.453252 0.903299 13 6 0 2.484006 2.222910 -1.553341 14 1 0 3.120390 3.097950 -1.390818 15 1 0 2.691627 1.850425 -2.560859 16 1 0 1.439851 2.551875 -1.515969 17 6 0 4.229036 0.695243 -0.691347 18 1 0 4.339564 0.155048 -1.636160 19 1 0 4.882114 1.570131 -0.745353 20 1 0 4.610500 0.057329 0.106076 21 6 0 2.826655 -1.876622 0.822514 22 1 0 2.585880 -2.667091 1.539811 23 1 0 3.114642 -2.352818 -0.117482 24 1 0 3.711901 -1.373407 1.205458 25 6 0 1.694380 -0.728050 -1.835041 26 1 0 1.636263 -0.066746 -2.701205 27 1 0 2.589526 -1.342298 -1.960136 28 6 0 0.411933 -1.647744 -1.925660 29 1 0 -0.455050 -0.983745 -1.935221 30 1 0 0.441960 -2.243335 -2.839006 31 6 0 0.268287 -1.819054 0.565133 32 1 0 0.338908 -2.552953 1.373918 33 6 0 0.468395 -2.462791 -0.717746 34 6 0 0.866830 -3.871316 -0.815285 35 1 0 1.488712 -4.084803 -1.687471 36 1 0 1.298856 -4.269638 0.102634 37 1 0 -0.082794 -4.412144 -0.978408 38 6 0 -1.045520 -1.029866 0.709359 39 1 0 -1.087948 -0.642440 1.728629 40 1 0 -1.071855 -0.162861 0.045619 41 6 0 -2.288431 -1.897212 0.453444 42 1 0 -2.288149 -2.252666 -0.584623 43 1 0 -2.254960 -2.786705 1.095341 44 6 0 -3.553970 -1.113557 0.719337 45 6 0 -4.155971 -0.484497 -0.302318 46 1 0 -3.727378 -0.588771 -1.298094 47 6 0 -4.010542 -1.085536 2.148810 48 1 0 -4.383078 -2.071580 2.448328 49 1 0 -3.182725 -0.845738 2.823516 50 1 0 -4.800822 -0.359092 2.334419 51 6 0 -5.350054 0.397709 -0.234578 52 1 0 -6.067118 0.165107 -1.022085 53 1 0 -5.859615 0.366988 0.725793 54 17 0 -4.867526 2.122988 -0.510712 55 7 0 4.825457 4.890613 -0.614219 56 1 0 5.833666 4.778443 -0.633009 57 1 0 4.580562 5.448515 -1.424633 58 1 0 4.608745 5.453223 0.200485 59 1 0 3.463402 2.621246 0.976997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919480 0.1325181 0.1087168 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.6011396852 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000280 0.000006 0.000185 Rot= 1.000000 0.000018 -0.000008 0.000054 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) = -1298.98538447 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16751056D+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 0.000034844 -0.000164868 0.000050223 2 6 0.000163183 0.000015887 0.000084736 3 6 0.000035922 -0.000034307 -0.000108097 4 6 0.000059905 0.000226445 -0.000091436 5 6 -0.000154276 0.000111299 -0.000046361 6 6 0.000193803 0.000053023 0.000025838 7 1 -0.000094388 0.000032431 0.000014963 8 1 -0.000015758 0.000022544 0.000034071 9 1 -0.000036322 -0.000122667 0.000124802 10 1 -0.000041004 -0.000044274 -0.000018928 11 1 0.000117483 -0.000061400 -0.000026828 12 1 -0.000023523 0.000032802 0.000042316 13 6 -0.000045278 0.000045229 -0.000068525 14 1 0.000071555 0.000069657 -0.000006713 15 1 0.000010319 -0.000001828 -0.000011344 16 1 -0.000025202 -0.000024649 0.000012360 17 6 -0.000057777 0.000131452 -0.000108627 18 1 -0.000029845 -0.000025179 -0.000043336 19 1 0.000011938 0.000018875 -0.000009817 20 1 0.000082152 -0.000102821 0.000150578 21 6 0.000051507 0.000022512 0.000022272 22 1 -0.000007523 0.000006851 -0.000016104 23 1 -0.000015500 0.000009483 -0.000017729 24 1 0.000003985 -0.000005028 -0.000019699 25 6 0.000028476 0.000039335 0.000037395 26 1 -0.000008384 -0.000008220 -0.000013742 27 1 0.000005673 0.000007302 0.000010624 28 6 -0.000033885 0.000048502 -0.000054604 29 1 0.000015142 -0.000025543 0.000010740 30 1 -0.000011089 -0.000007123 -0.000025790 31 6 -0.000043781 0.000012416 0.000142384 32 1 -0.000003785 0.000011272 -0.000016234 33 6 0.000028627 0.000008289 -0.000032880 34 6 -0.000066913 0.000001566 0.000098703 35 1 0.000078500 0.000056151 -0.000041152 36 1 -0.000048106 -0.000013152 0.000026063 37 1 -0.000049502 -0.000064063 -0.000055007 38 6 0.000013047 0.000012625 0.000012926 39 1 0.000039906 0.000014736 0.000028798 40 1 -0.000019908 0.000030779 -0.000025693 41 6 0.000006983 -0.000080489 -0.000013470 42 1 -0.000025399 0.000003924 0.000004237 43 1 0.000002400 0.000055809 -0.000019297 44 6 -0.000438713 0.000293898 -0.000528474 45 6 0.000419168 -0.000296011 0.000445519 46 1 0.000010107 -0.000016872 0.000027264 47 6 -0.000218714 -0.000025823 -0.000089804 48 1 -0.000010792 -0.000016162 -0.000023938 49 1 0.000220304 0.000100225 0.000171739 50 1 0.000075454 -0.000059992 -0.000034446 51 6 -0.000083407 -0.000031598 0.000106426 52 1 0.000048101 0.000005121 0.000053567 53 1 0.000023164 0.000070716 -0.000103529 54 17 -0.000194031 -0.000132296 -0.000030732 55 7 0.000605188 -0.000578081 -0.000260077 56 1 -0.000397201 0.000079751 0.000086777 57 1 -0.000025242 0.000209713 -0.000338287 58 1 -0.000053266 0.000234367 0.000503326 59 1 -0.000178324 -0.000152540 -0.000027949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605188 RMS 0.000134972 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 = 0.16363 NET REACTION COORDINATE UP TO THIS POINT = 75.99916 # 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 2.789791 1.178151 -0.468512 2 6 0 1.701178 0.049390 -0.528710 3 6 0 1.652810 -0.896851 0.693951 4 6 0 1.532776 -0.080989 1.989189 5 6 0 2.665195 0.946381 2.095044 6 6 0 2.659743 1.883077 0.895516 7 1 0 0.761237 0.616909 -0.496800 8 1 0 0.590945 0.474081 1.997867 9 1 0 1.526799 -0.751950 2.856964 10 1 0 2.517309 1.519059 3.015498 11 1 0 3.636792 0.453437 2.205334 12 1 0 1.721672 2.455296 0.902538 13 6 0 2.484805 2.222978 -1.555482 14 1 0 3.119851 3.099917 -1.393190 15 1 0 2.695714 1.849582 -2.562141 16 1 0 1.439752 2.548850 -1.521088 17 6 0 4.229072 0.694996 -0.691509 18 1 0 4.336239 0.140238 -1.628502 19 1 0 4.880762 1.569878 -0.761373 20 1 0 4.615127 0.068769 0.114454 21 6 0 2.827903 -1.874749 0.820872 22 1 0 2.588796 -2.664424 1.539443 23 1 0 3.113326 -2.351647 -0.119336 24 1 0 3.714347 -1.370791 1.200507 25 6 0 1.693511 -0.727617 -1.835368 26 1 0 1.634854 -0.066635 -2.701742 27 1 0 2.588419 -1.342042 -1.960916 28 6 0 0.410782 -1.647448 -1.925525 29 1 0 -0.456035 -0.983395 -1.934120 30 1 0 0.440077 -2.242758 -2.839050 31 6 0 0.268008 -1.818076 0.565792 32 1 0 0.339056 -2.551647 1.374830 33 6 0 0.467673 -2.462370 -0.717282 34 6 0 0.865424 -3.871230 -0.813706 35 1 0 1.480837 -4.087180 -1.689674 36 1 0 1.303341 -4.266333 0.102687 37 1 0 -0.085571 -4.412648 -0.967035 38 6 0 -1.046280 -1.029159 0.709151 39 1 0 -1.088073 -0.639913 1.727981 40 1 0 -1.073314 -0.162924 0.043743 41 6 0 -2.289212 -1.897759 0.453735 42 1 0 -2.289261 -2.254286 -0.583860 43 1 0 -2.255987 -2.785688 1.096992 44 6 0 -3.555869 -1.114309 0.718504 45 6 0 -4.154055 -0.484662 -0.300787 46 1 0 -3.726270 -0.589054 -1.296847 47 6 0 -4.010262 -1.085244 2.149022 48 1 0 -4.391568 -2.067778 2.447132 49 1 0 -3.177425 -0.851985 2.823206 50 1 0 -4.792105 -0.351511 2.336547 51 6 0 -5.350188 0.396194 -0.233439 52 1 0 -6.066964 0.161983 -1.020677 53 1 0 -5.859970 0.368034 0.725782 54 17 0 -4.869650 2.121330 -0.511539 55 7 0 4.828956 4.888765 -0.613994 56 1 0 5.833505 4.756590 -0.616096 57 1 0 4.612225 5.495954 -1.399637 58 1 0 4.607733 5.413980 0.227990 59 1 0 3.463270 2.620245 0.975451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2921419 0.1324563 0.1086976 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.6172340800 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000173 0.000032 0.000319 Rot= 1.000000 -0.000041 0.000022 0.000040 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) = -1298.98534999 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16555349D+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 0.000019593 0.000578129 -0.000251190 2 6 -0.000344639 0.000019506 -0.000177034 3 6 -0.000302625 0.000184538 0.000015015 4 6 -0.000353540 -0.000654904 0.000531877 5 6 0.000501189 -0.000599652 0.000082526 6 6 -0.000724439 0.000034105 -0.000179623 7 1 0.000088308 -0.000106720 0.000070019 8 1 0.000006607 -0.000052591 -0.000021127 9 1 0.000072009 0.000509846 -0.000581130 10 1 0.000025890 0.000191081 0.000159120 11 1 -0.000308860 0.000271353 -0.000025454 12 1 0.000128378 -0.000188270 -0.000044985 13 6 0.000348526 -0.000205071 0.000144610 14 1 -0.000171938 -0.000227861 -0.000002261 15 1 -0.000021257 0.000036121 0.000048508 16 1 -0.000093735 0.000081960 0.000047436 17 6 0.000328790 -0.000526127 0.000227848 18 1 0.000059052 0.000147836 0.000061532 19 1 -0.000040796 -0.000047281 0.000026310 20 1 -0.000110040 0.000300520 -0.000372047 21 6 0.000043980 0.000008754 0.000098519 22 1 0.000036019 -0.000051420 0.000049734 23 1 0.000041857 -0.000079521 -0.000096205 24 1 -0.000139163 -0.000051840 -0.000017236 25 6 -0.000002582 -0.000030763 0.000026308 26 1 0.000008297 0.000028129 0.000014041 27 1 0.000009495 -0.000019467 -0.000023719 28 6 0.000049524 0.000031186 0.000206081 29 1 -0.000030775 0.000025291 -0.000031048 30 1 0.000011105 -0.000032927 -0.000003888 31 6 0.000172316 0.000030223 -0.000173549 32 1 -0.000021813 0.000005801 -0.000007992 33 6 0.000004374 0.000071161 0.000044153 34 6 -0.000205654 0.000160350 0.000023753 35 1 0.000136780 -0.000020176 -0.000031513 36 1 0.000046078 -0.000078121 0.000088692 37 1 -0.000028954 -0.000025742 -0.000099780 38 6 -0.000071825 0.000109530 -0.000140288 39 1 -0.000082253 -0.000073461 -0.000100571 40 1 0.000033841 -0.000169460 0.000161886 41 6 -0.000056437 0.000337733 0.000099629 42 1 0.000091524 -0.000035708 -0.000032186 43 1 0.000068634 -0.000222403 0.000085472 44 6 0.001873810 -0.001168150 0.002232339 45 6 -0.001931447 0.001247075 -0.001946529 46 1 0.000036832 0.000060574 -0.000001885 47 6 0.001129978 0.000367875 0.000255461 48 1 -0.000005170 -0.000255221 0.000172554 49 1 -0.000816246 -0.000385008 -0.000607995 50 1 -0.000460715 0.000278506 0.000087333 51 6 0.000475172 0.000082876 -0.000594365 52 1 0.000051881 -0.000058322 0.000017254 53 1 -0.000164094 -0.000215262 0.000529192 54 17 -0.000124789 0.000042238 -0.000118508 55 7 -0.001575145 0.002042433 0.000981623 56 1 0.000923203 -0.000064147 -0.000356568 57 1 0.000491545 -0.001085176 0.001296962 58 1 0.000262941 -0.000988708 -0.001892380 59 1 0.000611405 0.000434751 0.000045269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232339 RMS 0.000504645 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 = 0.18541 NET REACTION COORDINATE UP TO THIS POINT = 76.18456 # 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 2.790496 1.179412 -0.469253 2 6 0 1.701026 0.050406 -0.529095 3 6 0 1.652347 -0.895874 0.693727 4 6 0 1.532421 -0.080400 1.989067 5 6 0 2.665573 0.946963 2.094439 6 6 0 2.660109 1.884536 0.894712 7 1 0 0.761413 0.617767 -0.496871 8 1 0 0.590792 0.474706 1.998028 9 1 0 1.527743 -0.750113 2.856008 10 1 0 2.518173 1.520883 3.014750 11 1 0 3.636823 0.455166 2.204578 12 1 0 1.721953 2.455670 0.901293 13 6 0 2.485351 2.222930 -1.555860 14 1 0 3.121231 3.098594 -1.393957 15 1 0 2.694117 1.849544 -2.562825 16 1 0 1.440840 2.551019 -1.519689 17 6 0 4.230089 0.695888 -0.692362 18 1 0 4.339078 0.149441 -1.633773 19 1 0 4.882194 1.570972 -0.753690 20 1 0 4.614090 0.064019 0.109023 21 6 0 2.827671 -1.874010 0.821205 22 1 0 2.588321 -2.664502 1.538937 23 1 0 3.114730 -2.350292 -0.119058 24 1 0 3.713108 -1.370127 1.202693 25 6 0 1.693837 -0.726829 -1.835404 26 1 0 1.635468 -0.065865 -2.701799 27 1 0 2.588657 -1.341418 -1.960743 28 6 0 0.411019 -1.646214 -1.925415 29 1 0 -0.455753 -0.981984 -1.934141 30 1 0 0.440223 -2.241645 -2.838949 31 6 0 0.268845 -1.817333 0.565498 32 1 0 0.339814 -2.551335 1.374138 33 6 0 0.467955 -2.461320 -0.717617 34 6 0 0.865045 -3.870276 -0.814921 35 1 0 1.482416 -4.085919 -1.689632 36 1 0 1.301014 -4.267222 0.101729 37 1 0 -0.085897 -4.410744 -0.971656 38 6 0 -1.045295 -1.028565 0.710162 39 1 0 -1.087073 -0.641018 1.729368 40 1 0 -1.072102 -0.161732 0.046248 41 6 0 -2.288097 -1.896569 0.455195 42 1 0 -2.288255 -2.252677 -0.582642 43 1 0 -2.253945 -2.785645 1.097685 44 6 0 -3.554022 -1.113375 0.721070 45 6 0 -4.157566 -0.486458 -0.300767 46 1 0 -3.729546 -0.591752 -1.296643 47 6 0 -4.009526 -1.083640 2.150834 48 1 0 -4.384067 -2.068801 2.451008 49 1 0 -3.180581 -0.845244 2.824925 50 1 0 -4.797939 -0.355203 2.336550 51 6 0 -5.352870 0.394112 -0.233068 52 1 0 -6.070511 0.158686 -1.019070 53 1 0 -5.861291 0.364756 0.727886 54 17 0 -4.874237 2.119945 -0.513411 55 7 0 4.837407 4.881468 -0.608878 56 1 0 5.843978 4.758338 -0.624142 57 1 0 4.604780 5.457941 -1.409619 58 1 0 4.623108 5.430260 0.215777 59 1 0 3.464999 2.622182 0.974846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2923971 0.1323234 0.1086550 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.4931548205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000141 0.000007 -0.000123 Rot= 1.000000 0.000091 -0.000022 0.000027 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) = -1298.98539237 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16483595D+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 -0.000014491 -0.000093503 0.000070276 2 6 0.000132529 -0.000024065 -0.000011982 3 6 0.000022481 0.000002047 0.000024345 4 6 0.000069892 0.000106667 -0.000101041 5 6 -0.000105641 0.000151817 -0.000009025 6 6 0.000179418 0.000001510 0.000021249 7 1 -0.000073534 0.000035822 0.000006398 8 1 -0.000041740 0.000012492 0.000007738 9 1 -0.000019936 -0.000089588 0.000095273 10 1 -0.000002556 -0.000044374 -0.000040038 11 1 0.000104744 -0.000051611 0.000004456 12 1 -0.000061287 0.000044312 0.000011497 13 6 -0.000029893 0.000072401 -0.000043793 14 1 0.000034830 0.000023230 0.000002395 15 1 0.000001245 0.000003913 -0.000007282 16 1 0.000006690 -0.000004449 0.000006009 17 6 -0.000041034 0.000018924 -0.000016683 18 1 0.000016655 -0.000029068 -0.000009407 19 1 0.000008559 0.000049406 -0.000001328 20 1 -0.000002773 -0.000052823 0.000001475 21 6 -0.000017687 -0.000029478 0.000006738 22 1 -0.000021588 0.000008386 0.000002105 23 1 -0.000013551 0.000003591 -0.000002685 24 1 0.000008146 0.000004985 -0.000008307 25 6 -0.000028377 0.000036552 -0.000004344 26 1 -0.000002564 0.000002046 -0.000014190 27 1 0.000025813 -0.000002392 0.000004245 28 6 -0.000019197 0.000011917 -0.000049070 29 1 0.000003477 0.000000723 -0.000006479 30 1 -0.000006845 0.000008447 0.000009275 31 6 -0.000000090 -0.000013773 0.000011719 32 1 0.000014198 0.000014870 0.000008220 33 6 0.000000851 -0.000017276 0.000008287 34 6 -0.000104585 0.000053269 0.000118338 35 1 0.000110037 0.000048853 -0.000067948 36 1 -0.000026761 -0.000021533 0.000051065 37 1 -0.000044611 -0.000047716 -0.000074268 38 6 0.000032371 -0.000044308 0.000005659 39 1 0.000011255 0.000033348 0.000050180 40 1 -0.000035343 0.000040602 -0.000033956 41 6 0.000017418 -0.000027018 0.000013941 42 1 -0.000007021 0.000005944 0.000001448 43 1 -0.000003194 0.000066832 -0.000029550 44 6 -0.000322914 0.000213046 -0.000377587 45 6 0.000376995 -0.000188478 0.000352873 46 1 -0.000024859 0.000004755 -0.000014526 47 6 -0.000123992 -0.000042828 -0.000004090 48 1 0.000002884 0.000030892 -0.000010399 49 1 0.000130095 0.000060540 0.000104736 50 1 0.000059020 -0.000075011 -0.000028182 51 6 -0.000060589 0.000044344 0.000065087 52 1 -0.000001263 -0.000008841 0.000000218 53 1 0.000032413 0.000030636 -0.000062095 54 17 -0.000164971 -0.000197185 -0.000028585 55 7 0.000489939 -0.000662882 -0.000126232 56 1 0.000008212 -0.000049224 0.000082735 57 1 -0.000220740 0.000312692 -0.000414820 58 1 -0.000154547 0.000333000 0.000462317 59 1 -0.000101992 -0.000075388 -0.000012404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662882 RMS 0.000116641 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 = 0.15748 NET REACTION COORDINATE UP TO THIS POINT = 76.34204 # 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 2.790382 1.179130 -0.467356 2 6 0 1.701577 0.050669 -0.528483 3 6 0 1.652978 -0.895927 0.694167 4 6 0 1.533378 -0.080585 1.989623 5 6 0 2.666401 0.946799 2.095714 6 6 0 2.660245 1.883928 0.896790 7 1 0 0.761497 0.618174 -0.496324 8 1 0 0.591649 0.474602 1.998596 9 1 0 1.527686 -0.751599 2.856980 10 1 0 2.519461 1.519130 3.016583 11 1 0 3.638173 0.453537 2.205231 12 1 0 1.721168 2.454431 0.903991 13 6 0 2.485352 2.225106 -1.552854 14 1 0 3.125301 3.098102 -1.390723 15 1 0 2.690069 1.852075 -2.560784 16 1 0 1.442393 2.556692 -1.513181 17 6 0 4.229612 0.696542 -0.691947 18 1 0 4.340648 0.164610 -1.641741 19 1 0 4.883668 1.571536 -0.736188 20 1 0 4.609356 0.049834 0.099990 21 6 0 2.827019 -1.875251 0.821639 22 1 0 2.584952 -2.666332 1.537835 23 1 0 3.114940 -2.350394 -0.118842 24 1 0 3.712445 -1.373194 1.205696 25 6 0 1.694066 -0.725868 -1.835203 26 1 0 1.636124 -0.064704 -2.701433 27 1 0 2.588933 -1.340566 -1.960527 28 6 0 0.410796 -1.644678 -1.925530 29 1 0 -0.455592 -0.979969 -1.934081 30 1 0 0.439633 -2.239780 -2.839178 31 6 0 0.267988 -1.816980 0.565756 32 1 0 0.339239 -2.551230 1.374133 33 6 0 0.467347 -2.460213 -0.717603 34 6 0 0.864945 -3.868776 -0.815994 35 1 0 1.487403 -4.081168 -1.688006 36 1 0 1.295638 -4.268723 0.101649 37 1 0 -0.084838 -4.408580 -0.980971 38 6 0 -1.046046 -1.028060 0.710844 39 1 0 -1.087864 -0.640818 1.730471 40 1 0 -1.073356 -0.160546 0.047095 41 6 0 -2.288851 -1.895810 0.454164 42 1 0 -2.288206 -2.250980 -0.583959 43 1 0 -2.255422 -2.784783 1.095867 44 6 0 -3.556143 -1.113662 0.719650 45 6 0 -4.156679 -0.485799 -0.300020 46 1 0 -3.730696 -0.590625 -1.297024 47 6 0 -4.008731 -1.084036 2.150794 48 1 0 -4.365443 -2.073292 2.457906 49 1 0 -3.181597 -0.825044 2.822063 50 1 0 -4.808885 -0.368580 2.333178 51 6 0 -5.354163 0.393877 -0.233065 52 1 0 -6.071633 0.157553 -1.019461 53 1 0 -5.862915 0.365640 0.727063 54 17 0 -4.875530 2.117947 -0.513945 55 7 0 4.843377 4.878803 -0.611456 56 1 0 5.851165 4.770971 -0.643471 57 1 0 4.581035 5.415158 -1.434531 58 1 0 4.639933 5.465803 0.194088 59 1 0 3.462880 2.622515 0.976527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2925371 0.1322626 0.1086376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.4801293322 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000010 0.000128 -0.000261 Rot= 1.000000 0.000078 -0.000027 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) = -1298.98535782 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16882041D+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 -0.000015157 0.000490695 -0.000225883 2 6 -0.000316313 0.000069215 -0.000025155 3 6 -0.000203594 0.000090647 -0.000065290 4 6 -0.000220758 -0.000399896 0.000496129 5 6 0.000538124 -0.000790692 0.000092188 6 6 -0.000567896 0.000042900 -0.000182627 7 1 0.000142981 -0.000131086 0.000061874 8 1 0.000010664 -0.000021709 0.000001968 9 1 0.000044066 0.000379208 -0.000440819 10 1 -0.000029734 0.000142396 0.000140320 11 1 -0.000421942 0.000327246 -0.000072460 12 1 0.000110874 -0.000140351 -0.000025624 13 6 0.000354479 -0.000123222 0.000231678 14 1 -0.000189364 -0.000178351 -0.000040300 15 1 0.000015405 0.000020977 0.000009764 16 1 -0.000146299 0.000054494 0.000018085 17 6 0.000256056 -0.000225159 -0.000017008 18 1 0.000012404 0.000100843 0.000101817 19 1 -0.000055092 -0.000144947 -0.000070721 20 1 -0.000069051 0.000204210 -0.000088392 21 6 -0.000024126 -0.000071840 0.000110295 22 1 0.000062896 -0.000011396 -0.000018815 23 1 0.000002288 -0.000026609 -0.000035696 24 1 -0.000018754 -0.000001128 0.000006315 25 6 0.000067828 -0.000085155 0.000024201 26 1 -0.000008531 0.000034587 -0.000012640 27 1 -0.000026214 -0.000006312 -0.000012671 28 6 0.000044530 0.000067774 0.000176905 29 1 -0.000010897 -0.000009519 -0.000003387 30 1 0.000008168 -0.000047139 -0.000028537 31 6 0.000034259 0.000085845 -0.000039553 32 1 -0.000018776 0.000022561 -0.000003537 33 6 -0.000000486 0.000149299 -0.000031307 34 6 -0.000049127 0.000036098 -0.000026659 35 1 0.000103250 -0.000012148 -0.000045619 36 1 0.000013482 -0.000020873 0.000108564 37 1 -0.000096305 -0.000097953 -0.000073725 38 6 -0.000054364 0.000276667 -0.000104085 39 1 -0.000003552 -0.000074858 -0.000130729 40 1 0.000076359 -0.000161665 0.000148381 41 6 -0.000102313 0.000219769 -0.000031029 42 1 0.000029765 -0.000012178 -0.000015484 43 1 0.000051495 -0.000250292 0.000127567 44 6 0.001608899 -0.001001338 0.001876949 45 6 -0.001891916 0.001034053 -0.001742773 46 1 0.000111553 0.000014571 0.000179141 47 6 0.000658617 0.000305989 0.000113750 48 1 0.000021901 -0.000108780 0.000041001 49 1 -0.000598659 -0.000293131 -0.000498001 50 1 -0.000241718 0.000170552 0.000118529 51 6 0.000362971 -0.000363576 -0.000404134 52 1 0.000198861 -0.000059518 0.000164890 53 1 -0.000112046 -0.000127034 0.000319100 54 17 -0.000075732 0.000367524 -0.000138961 55 7 -0.001179928 0.002445016 0.000503428 56 1 0.000189510 -0.000015710 -0.000203308 57 1 0.000800257 -0.000929413 0.001784637 58 1 0.000334302 -0.001534244 -0.002115325 59 1 0.000482399 0.000324086 0.000012774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445016 RMS 0.000478766 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 = 0.18601 NET REACTION COORDINATE UP TO THIS POINT = 76.52806 # 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 2.791227 1.180323 -0.466669 2 6 0 1.701770 0.051430 -0.527719 3 6 0 1.652822 -0.896117 0.694344 4 6 0 1.533826 -0.082220 1.990657 5 6 0 2.667554 0.944454 2.096966 6 6 0 2.661912 1.883637 0.898346 7 1 0 0.762293 0.618766 -0.494809 8 1 0 0.592389 0.473334 2.000591 9 1 0 1.529293 -0.752956 2.856702 10 1 0 2.520649 1.517456 3.017905 11 1 0 3.638549 0.452544 2.206362 12 1 0 1.723641 2.454759 0.905936 13 6 0 2.486155 2.225830 -1.551127 14 1 0 3.124503 3.099469 -1.389263 15 1 0 2.691586 1.853455 -2.559149 16 1 0 1.442669 2.556866 -1.512095 17 6 0 4.230330 0.696403 -0.691315 18 1 0 4.340037 0.159193 -1.637948 19 1 0 4.883916 1.571107 -0.742718 20 1 0 4.611391 0.055665 0.104466 21 6 0 2.826938 -1.875730 0.821344 22 1 0 2.586006 -2.666803 1.537790 23 1 0 3.114395 -2.351069 -0.119081 24 1 0 3.712619 -1.373442 1.204650 25 6 0 1.694358 -0.724622 -1.834771 26 1 0 1.636564 -0.062763 -2.700551 27 1 0 2.588920 -1.339582 -1.960460 28 6 0 0.410912 -1.643031 -1.925674 29 1 0 -0.455335 -0.978088 -1.934087 30 1 0 0.439853 -2.237791 -2.839620 31 6 0 0.268384 -1.816115 0.565061 32 1 0 0.338689 -2.550789 1.373201 33 6 0 0.467236 -2.459145 -0.718546 34 6 0 0.863834 -3.868173 -0.817152 35 1 0 1.482529 -4.082602 -1.691225 36 1 0 1.298048 -4.266765 0.099609 37 1 0 -0.087038 -4.407872 -0.976608 38 6 0 -1.045038 -1.026611 0.710611 39 1 0 -1.086068 -0.639847 1.730088 40 1 0 -1.071805 -0.159440 0.047159 41 6 0 -2.287942 -1.894566 0.455671 42 1 0 -2.288386 -2.249632 -0.582513 43 1 0 -2.253062 -2.784347 1.097264 44 6 0 -3.554643 -1.113070 0.722255 45 6 0 -4.160119 -0.488130 -0.300135 46 1 0 -3.731798 -0.594018 -1.295707 47 6 0 -4.008451 -1.082627 2.152245 48 1 0 -4.345078 -2.078067 2.465413 49 1 0 -3.187370 -0.804154 2.821775 50 1 0 -4.824064 -0.382146 2.330584 51 6 0 -5.356091 0.391068 -0.233709 52 1 0 -6.072961 0.153795 -1.019669 53 1 0 -5.864666 0.362467 0.727101 54 17 0 -4.880028 2.117711 -0.516048 55 7 0 4.848743 4.878233 -0.617346 56 1 0 5.855464 4.757234 -0.641594 57 1 0 4.604970 5.441307 -1.424104 58 1 0 4.640556 5.438242 0.200444 59 1 0 3.466908 2.621323 0.979186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2925847 0.1321356 0.1085723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.2475596146 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000231 -0.000062 0.000218 Rot= 1.000000 0.000006 0.000006 0.000033 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98539163 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16908956D+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 0.000049930 -0.000167925 0.000125231 2 6 0.000177370 -0.000024611 0.000056748 3 6 0.000009225 0.000000117 -0.000044130 4 6 0.000026126 0.000206080 -0.000119928 5 6 -0.000241297 0.000304551 -0.000085599 6 6 0.000123743 0.000014653 0.000072333 7 1 -0.000141789 0.000066674 0.000001689 8 1 0.000011960 0.000003198 0.000031269 9 1 -0.000044321 -0.000124474 0.000132610 10 1 -0.000022564 -0.000046456 -0.000022994 11 1 0.000238997 -0.000152841 -0.000014197 12 1 -0.000009218 0.000023906 0.000046749 13 6 -0.000122598 0.000046583 -0.000108739 14 1 0.000111060 0.000097680 -0.000000169 15 1 0.000010146 0.000010363 -0.000003236 16 1 -0.000002563 -0.000048369 0.000011075 17 6 0.000009327 0.000056054 -0.000003245 18 1 0.000012603 -0.000054129 -0.000006245 19 1 0.000016575 -0.000008982 -0.000021106 20 1 0.000006233 0.000012735 -0.000026328 21 6 0.000056886 0.000072230 0.000060504 22 1 -0.000035564 -0.000030703 0.000029556 23 1 0.000013760 -0.000032697 -0.000102464 24 1 -0.000033643 -0.000012247 -0.000032050 25 6 0.000015312 0.000063888 0.000029137 26 1 -0.000007496 -0.000015168 -0.000006840 27 1 0.000007056 0.000003771 0.000006392 28 6 -0.000012416 0.000032996 -0.000065702 29 1 0.000004036 -0.000019297 0.000002017 30 1 -0.000008836 0.000002546 -0.000012520 31 6 0.000028738 -0.000055201 0.000070426 32 1 0.000013788 0.000016076 -0.000025286 33 6 0.000013280 -0.000017217 0.000029113 34 6 -0.000109953 0.000088524 0.000126572 35 1 0.000122643 0.000032498 -0.000070908 36 1 -0.000022681 -0.000016459 0.000037497 37 1 -0.000067008 -0.000065141 -0.000073328 38 6 -0.000013297 -0.000079806 0.000023828 39 1 -0.000001619 0.000045514 0.000059143 40 1 -0.000045545 0.000048024 -0.000037819 41 6 0.000084229 -0.000030997 0.000027397 42 1 0.000009906 -0.000013089 -0.000005144 43 1 0.000015818 0.000113077 -0.000056715 44 6 -0.000610291 0.000347750 -0.000675747 45 6 0.000719766 -0.000371443 0.000661766 46 1 -0.000027050 -0.000001789 -0.000099190 47 6 -0.000204087 -0.000107473 0.000379305 48 1 0.000095654 0.000461730 -0.000118738 49 1 -0.000194036 -0.000068784 -0.000089874 50 1 0.000389251 -0.000285736 -0.000030603 51 6 -0.000136607 0.000195805 0.000070133 52 1 -0.000081117 0.000005846 -0.000056172 53 1 0.000002370 0.000048256 -0.000042903 54 17 -0.000159072 -0.000353879 -0.000001090 55 7 0.000541170 -0.001065570 -0.000585692 56 1 -0.000115188 0.000045110 0.000119069 57 1 -0.000134191 0.000363757 -0.000527247 58 1 -0.000167183 0.000601785 0.000992846 59 1 -0.000165724 -0.000161299 -0.000030459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065570 RMS 0.000203879 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 76.68599 # 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 2.791469 1.180335 -0.467059 2 6 0 1.701508 0.052340 -0.527750 3 6 0 1.652747 -0.895032 0.694094 4 6 0 1.534061 -0.080468 1.990146 5 6 0 2.667915 0.946159 2.096081 6 6 0 2.662362 1.884028 0.897752 7 1 0 0.761887 0.620491 -0.495153 8 1 0 0.592769 0.475063 2.000118 9 1 0 1.528523 -0.751840 2.856950 10 1 0 2.522259 1.518439 3.017339 11 1 0 3.639295 0.451365 2.204743 12 1 0 1.724906 2.456849 0.905869 13 6 0 2.486686 2.225704 -1.553099 14 1 0 3.123302 3.101696 -1.390594 15 1 0 2.696978 1.852884 -2.560021 16 1 0 1.442087 2.552455 -1.517916 17 6 0 4.230382 0.695938 -0.691305 18 1 0 4.337230 0.140356 -1.627755 19 1 0 4.882650 1.570244 -0.762383 20 1 0 4.616489 0.070708 0.113988 21 6 0 2.827229 -1.874191 0.819778 22 1 0 2.587512 -2.664024 1.538466 23 1 0 3.112044 -2.351492 -0.121014 24 1 0 3.713986 -1.371238 1.199373 25 6 0 1.693472 -0.723506 -1.834882 26 1 0 1.635357 -0.061872 -2.700665 27 1 0 2.587865 -1.338560 -1.961001 28 6 0 0.410023 -1.642162 -1.925649 29 1 0 -0.456297 -0.977358 -1.933240 30 1 0 0.438591 -2.236512 -2.839798 31 6 0 0.268697 -1.815566 0.565602 32 1 0 0.339768 -2.550616 1.373288 33 6 0 0.467028 -2.458348 -0.718349 34 6 0 0.863215 -3.867159 -0.816827 35 1 0 1.475971 -4.084066 -1.694606 36 1 0 1.303664 -4.263885 0.097814 37 1 0 -0.089047 -4.407056 -0.967622 38 6 0 -1.045337 -1.026498 0.711579 39 1 0 -1.086886 -0.639076 1.731059 40 1 0 -1.072785 -0.159081 0.047783 41 6 0 -2.287983 -1.894050 0.456111 42 1 0 -2.287674 -2.250370 -0.581704 43 1 0 -2.253549 -2.782574 1.098507 44 6 0 -3.555975 -1.112662 0.721460 45 6 0 -4.158532 -0.487792 -0.299196 46 1 0 -3.733129 -0.594282 -1.296413 47 6 0 -4.007739 -1.080850 2.152859 48 1 0 -4.355907 -2.071262 2.463735 49 1 0 -3.183953 -0.813017 2.822832 50 1 0 -4.813516 -0.371683 2.332907 51 6 0 -5.357641 0.390492 -0.233707 52 1 0 -6.074743 0.151020 -1.019709 53 1 0 -5.866581 0.362588 0.726672 54 17 0 -4.881834 2.114350 -0.516491 55 7 0 4.852201 4.874813 -0.617393 56 1 0 5.856862 4.733769 -0.628252 57 1 0 4.634257 5.484066 -1.401363 58 1 0 4.642526 5.403051 0.226945 59 1 0 3.467194 2.620349 0.978140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2928774 0.1320750 0.1085723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.3772818261 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000173 0.000039 0.000267 Rot= 1.000000 -0.000039 0.000020 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) = -1298.98536279 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16652782D+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 -0.000071205 0.000304511 -0.000250043 2 6 -0.000175303 0.000100409 -0.000087620 3 6 -0.000088428 0.000051010 -0.000011786 4 6 -0.000024474 -0.000293386 0.000374935 5 6 0.000576148 -0.000895024 0.000230860 6 6 -0.000304039 0.000129346 -0.000287791 7 1 0.000140890 -0.000115079 0.000057528 8 1 -0.000094778 0.000042480 -0.000024887 9 1 0.000059869 0.000303245 -0.000330052 10 1 -0.000022427 0.000066874 0.000087711 11 1 -0.000566476 0.000445824 -0.000049660 12 1 0.000046009 -0.000106161 -0.000059061 13 6 0.000543397 -0.000002016 0.000156709 14 1 -0.000285268 -0.000291193 -0.000036590 15 1 -0.000035649 0.000007622 0.000006062 16 1 -0.000161921 0.000139905 0.000039029 17 6 0.000096677 -0.000131899 -0.000125218 18 1 -0.000048689 0.000145653 -0.000013467 19 1 -0.000062514 0.000016020 0.000043089 20 1 0.000107710 -0.000110474 0.000178844 21 6 0.000001781 -0.000209604 -0.000032089 22 1 0.000088816 0.000087411 -0.000100082 23 1 -0.000058850 0.000098937 0.000187718 24 1 0.000014718 -0.000001684 -0.000004520 25 6 -0.000031258 -0.000079293 0.000021280 26 1 -0.000008444 0.000062724 -0.000045465 27 1 0.000012954 -0.000009910 -0.000003903 28 6 -0.000021683 0.000058080 0.000179597 29 1 -0.000006978 0.000008697 -0.000018934 30 1 0.000000136 -0.000040500 -0.000011432 31 6 -0.000044092 0.000117086 -0.000000918 32 1 -0.000005903 0.000027723 0.000023718 33 6 -0.000040014 0.000160730 -0.000120786 34 6 -0.000008721 -0.000137014 -0.000001542 35 1 0.000047316 0.000079506 0.000014200 36 1 -0.000060500 -0.000012681 0.000076256 37 1 -0.000040435 -0.000069092 -0.000083557 38 6 0.000021109 0.000335339 -0.000121578 39 1 0.000060902 -0.000065978 -0.000073105 40 1 0.000068346 -0.000136293 0.000123181 41 6 -0.000247176 0.000056302 -0.000070290 42 1 0.000004706 0.000020894 0.000015133 43 1 -0.000008201 -0.000233766 0.000113563 44 6 0.001515296 -0.000857116 0.001671376 45 6 -0.001846758 0.000979052 -0.001631909 46 1 0.000082400 0.000027645 0.000258570 47 6 0.000361567 0.000266559 -0.000413152 48 1 -0.000162429 -0.000491735 0.000133087 49 1 0.000070182 -0.000074390 -0.000120344 50 1 -0.000422478 0.000330139 0.000112896 51 6 0.000346698 -0.000702860 -0.000190080 52 1 0.000272230 0.000019205 0.000217175 53 1 -0.000020471 -0.000133935 0.000149659 54 17 -0.000050209 0.000507611 -0.000201406 55 7 -0.000697596 0.002394646 0.001545674 56 1 -0.000248504 0.000154402 -0.000287619 57 1 0.000541470 -0.001169760 0.001393548 58 1 0.000507797 -0.001469827 -0.002619890 59 1 0.000382747 0.000295083 0.000017378 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619890 RMS 0.000480213 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 = 0.18274 NET REACTION COORDINATE UP TO THIS POINT = 76.86873 # 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 2.791874 1.181149 -0.468147 2 6 0 1.701680 0.052988 -0.528339 3 6 0 1.653016 -0.894427 0.693560 4 6 0 1.534360 -0.079964 1.989648 5 6 0 2.667850 0.946637 2.095685 6 6 0 2.662949 1.885437 0.896436 7 1 0 0.762511 0.620956 -0.494983 8 1 0 0.592922 0.475758 1.999377 9 1 0 1.529897 -0.750201 2.855900 10 1 0 2.520476 1.519875 3.016417 11 1 0 3.638637 0.455074 2.205660 12 1 0 1.725469 2.457514 0.903767 13 6 0 2.486846 2.225891 -1.553655 14 1 0 3.122655 3.101096 -1.391384 15 1 0 2.694943 1.853332 -2.560998 16 1 0 1.442292 2.554503 -1.517082 17 6 0 4.231060 0.696634 -0.692115 18 1 0 4.338411 0.146041 -1.631311 19 1 0 4.883074 1.571365 -0.758074 20 1 0 4.616037 0.067794 0.111483 21 6 0 2.828030 -1.873169 0.819256 22 1 0 2.589537 -2.663848 1.536833 23 1 0 3.113520 -2.348820 -0.121449 24 1 0 3.714352 -1.369676 1.199509 25 6 0 1.692922 -0.723264 -1.835259 26 1 0 1.634391 -0.061635 -2.701199 27 1 0 2.587315 -1.338355 -1.961698 28 6 0 0.409397 -1.641728 -1.925061 29 1 0 -0.456871 -0.976868 -1.932750 30 1 0 0.437459 -2.236456 -2.839153 31 6 0 0.268463 -1.814531 0.565727 32 1 0 0.339376 -2.549019 1.373962 33 6 0 0.466541 -2.457807 -0.718012 34 6 0 0.862408 -3.867086 -0.815880 35 1 0 1.476790 -4.083101 -1.692491 36 1 0 1.300691 -4.263774 0.099771 37 1 0 -0.089383 -4.407088 -0.968854 38 6 0 -1.045465 -1.025782 0.711097 39 1 0 -1.086312 -0.637928 1.730279 40 1 0 -1.073012 -0.159232 0.046889 41 6 0 -2.288069 -1.895002 0.457008 42 1 0 -2.288384 -2.251415 -0.580694 43 1 0 -2.252988 -2.783942 1.099827 44 6 0 -3.554151 -1.112827 0.723184 45 6 0 -4.161536 -0.490099 -0.299646 46 1 0 -3.734860 -0.597216 -1.295746 47 6 0 -4.007312 -1.080481 2.153611 48 1 0 -4.389013 -2.062884 2.454195 49 1 0 -3.175000 -0.848643 2.826120 50 1 0 -4.789824 -0.346099 2.341249 51 6 0 -5.357801 0.387714 -0.231416 52 1 0 -6.076653 0.148610 -1.014801 53 1 0 -5.863635 0.359744 0.730969 54 17 0 -4.884430 2.114385 -0.518410 55 7 0 4.858568 4.871474 -0.611924 56 1 0 5.863720 4.740082 -0.630114 57 1 0 4.629988 5.457520 -1.406541 58 1 0 4.650199 5.413162 0.217565 59 1 0 3.469048 2.621945 0.976959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2930049 0.1319951 0.1085355 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.2488690789 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000054 0.000019 -0.000037 Rot= 1.000000 0.000049 -0.000020 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) = -1298.98539452 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16295158D+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 0.000052548 -0.000044338 0.000073750 2 6 0.000052984 -0.000060603 -0.000006847 3 6 -0.000014513 0.000064561 0.000097703 4 6 -0.000043804 0.000195150 -0.000211101 5 6 -0.000313806 0.000502766 -0.000154499 6 6 0.000236423 -0.000114079 0.000152157 7 1 -0.000108305 0.000045678 0.000006976 8 1 0.000031207 -0.000050403 0.000025696 9 1 -0.000054987 -0.000184295 0.000204197 10 1 -0.000003687 -0.000010983 -0.000045165 11 1 0.000388355 -0.000258265 0.000016261 12 1 -0.000086534 0.000083404 0.000031056 13 6 -0.000333846 -0.000054429 -0.000075289 14 1 0.000233442 0.000168833 0.000016734 15 1 0.000036968 -0.000001472 -0.000044491 16 1 0.000110494 -0.000079989 0.000026891 17 6 -0.000057526 -0.000096243 0.000069864 18 1 0.000024567 0.000009885 -0.000015800 19 1 0.000040262 0.000066832 0.000015075 20 1 -0.000018908 0.000035878 -0.000105501 21 6 -0.000011074 0.000146471 0.000083288 22 1 -0.000059088 -0.000053518 0.000073267 23 1 0.000043227 -0.000103920 -0.000167288 24 1 -0.000070031 -0.000020493 -0.000010683 25 6 0.000025641 0.000055456 -0.000051015 26 1 -0.000001537 -0.000013927 0.000012376 27 1 -0.000016029 0.000012348 0.000001348 28 6 0.000001558 -0.000021426 -0.000125611 29 1 -0.000008814 0.000005915 0.000003162 30 1 0.000007601 0.000025306 0.000039252 31 6 0.000139664 -0.000068351 -0.000089029 32 1 0.000025309 0.000009437 -0.000010879 33 6 -0.000039699 -0.000056875 0.000173318 34 6 -0.000129893 0.000148014 0.000060004 35 1 0.000150432 -0.000029150 -0.000067450 36 1 0.000012643 -0.000024317 0.000047492 37 1 -0.000060107 -0.000042200 -0.000107153 38 6 -0.000009546 -0.000136041 0.000055140 39 1 -0.000048741 0.000021756 0.000013765 40 1 -0.000051153 0.000049127 -0.000043172 41 6 0.000210932 0.000033417 0.000079647 42 1 0.000003499 0.000005864 -0.000013913 43 1 0.000018693 0.000124095 -0.000054759 44 6 -0.000764974 0.000408359 -0.000833767 45 6 0.001067539 -0.000569287 0.000892056 46 1 -0.000022457 -0.000009404 -0.000110882 47 6 -0.000036334 0.000016878 0.000127132 48 1 0.000067767 0.000066343 -0.000038921 49 1 -0.000016049 0.000023327 0.000075532 50 1 0.000078162 -0.000080344 -0.000057300 51 6 -0.000291126 0.000364500 0.000156521 52 1 -0.000161493 -0.000046719 -0.000116760 53 1 0.000021294 0.000077709 -0.000080711 54 17 -0.000168600 -0.000323310 0.000019617 55 7 0.000518998 -0.001217814 -0.000764389 56 1 0.000281579 -0.000124156 0.000102311 57 1 -0.000335761 0.000406822 -0.000581013 58 1 -0.000356120 0.000861971 0.001259128 59 1 -0.000187243 -0.000139748 -0.000027332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259128 RMS 0.000252886 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 = 0.16328 NET REACTION COORDINATE UP TO THIS POINT = 77.03201 # 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 2.791940 1.181010 -0.466709 2 6 0 1.701478 0.053089 -0.527666 3 6 0 1.652403 -0.894093 0.694399 4 6 0 1.533804 -0.079604 1.990450 5 6 0 2.668326 0.946921 2.096110 6 6 0 2.662622 1.884718 0.897986 7 1 0 0.761987 0.621251 -0.494799 8 1 0 0.592627 0.475903 2.000350 9 1 0 1.528040 -0.750939 2.857380 10 1 0 2.522544 1.519725 3.017160 11 1 0 3.639913 0.451846 2.204638 12 1 0 1.724229 2.456587 0.905810 13 6 0 2.487082 2.226596 -1.551831 14 1 0 3.129842 3.098626 -1.391319 15 1 0 2.690380 1.853080 -2.560072 16 1 0 1.444870 2.559434 -1.510392 17 6 0 4.231026 0.697776 -0.691902 18 1 0 4.341169 0.165904 -1.641723 19 1 0 4.884471 1.573169 -0.737915 20 1 0 4.612695 0.053513 0.100289 21 6 0 2.826550 -1.873814 0.820558 22 1 0 2.585283 -2.664638 1.537691 23 1 0 3.113458 -2.350104 -0.120399 24 1 0 3.712384 -1.371880 1.203159 25 6 0 1.693648 -0.722581 -1.834930 26 1 0 1.635693 -0.060776 -2.700636 27 1 0 2.588075 -1.337628 -1.960878 28 6 0 0.410124 -1.641079 -1.925662 29 1 0 -0.456265 -0.976251 -1.933432 30 1 0 0.438894 -2.235624 -2.839584 31 6 0 0.269018 -1.815138 0.565510 32 1 0 0.340284 -2.550231 1.373134 33 6 0 0.467128 -2.457588 -0.718416 34 6 0 0.863254 -3.866451 -0.818324 35 1 0 1.482925 -4.080755 -1.692005 36 1 0 1.296701 -4.266568 0.098086 37 1 0 -0.087720 -4.405326 -0.979697 38 6 0 -1.045275 -1.026582 0.711852 39 1 0 -1.087067 -0.639308 1.731324 40 1 0 -1.073185 -0.159186 0.048204 41 6 0 -2.287609 -1.894254 0.456839 42 1 0 -2.287889 -2.250585 -0.580962 43 1 0 -2.253478 -2.782772 1.099365 44 6 0 -3.554927 -1.112255 0.722353 45 6 0 -4.158490 -0.488308 -0.298284 46 1 0 -3.733703 -0.594673 -1.295628 47 6 0 -4.008148 -1.079815 2.153219 48 1 0 -4.408038 -2.057207 2.447127 49 1 0 -3.172919 -0.867601 2.828726 50 1 0 -4.777486 -0.331784 2.343560 51 6 0 -5.359082 0.388500 -0.231189 52 1 0 -6.078715 0.146831 -1.014740 53 1 0 -5.864628 0.361172 0.730967 54 17 0 -4.885927 2.112831 -0.518509 55 7 0 4.861430 4.868599 -0.613545 56 1 0 5.869549 4.752412 -0.647764 57 1 0 4.603597 5.416589 -1.428669 58 1 0 4.663034 5.447137 0.199558 59 1 0 3.466833 2.622176 0.977929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2930814 0.1319621 0.1085308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.2536304907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000041 0.000078 -0.000272 Rot= 1.000000 0.000053 -0.000021 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) = -1298.98536988 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16500756D+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 -0.000167041 0.000012494 -0.000025172 2 6 0.000017475 0.000160734 -0.000081340 3 6 0.000090764 -0.000091165 -0.000112116 4 6 0.000135657 -0.000268855 0.000390545 5 6 0.000580600 -0.001006821 0.000341154 6 6 -0.000375736 0.000331484 -0.000334392 7 1 0.000086336 -0.000057827 0.000012283 8 1 -0.000134439 0.000122103 -0.000016663 9 1 0.000083191 0.000321644 -0.000378640 10 1 0.000022717 -0.000025956 0.000057369 11 1 -0.000741994 0.000543183 -0.000056041 12 1 0.000192549 -0.000181717 -0.000013799 13 6 0.000829697 0.000262194 0.000108093 14 1 -0.000512145 -0.000414637 -0.000062862 15 1 -0.000074577 0.000033247 0.000120017 16 1 -0.000261993 0.000179907 -0.000050317 17 6 0.000126216 0.000233327 -0.000287883 18 1 0.000045001 -0.000039132 0.000127025 19 1 -0.000071064 -0.000105815 -0.000093306 20 1 -0.000050513 -0.000163056 0.000142299 21 6 -0.000024483 -0.000339047 -0.000075731 22 1 0.000079874 0.000095709 -0.000129149 23 1 -0.000133492 0.000195408 0.000301317 24 1 0.000123254 0.000051957 0.000025499 25 6 -0.000053130 -0.000070634 0.000094621 26 1 -0.000017827 0.000023258 -0.000028219 27 1 0.000039630 -0.000002137 -0.000000495 28 6 0.000025963 0.000049282 0.000231037 29 1 0.000029023 -0.000030798 -0.000007551 30 1 -0.000024028 -0.000049429 -0.000081091 31 6 -0.000187460 0.000116141 0.000140353 32 1 -0.000006942 0.000026800 0.000010229 33 6 -0.000002970 0.000120586 -0.000300832 34 6 0.000048001 -0.000088442 0.000069584 35 1 0.000018862 0.000132870 -0.000012842 36 1 -0.000058662 -0.000013058 0.000088963 37 1 -0.000088305 -0.000097442 -0.000055614 38 6 0.000046894 0.000317975 -0.000103814 39 1 0.000098797 -0.000013257 -0.000019606 40 1 0.000063364 -0.000089292 0.000084976 41 6 -0.000375416 -0.000065612 -0.000129576 42 1 0.000025365 -0.000009329 0.000022620 43 1 0.000007369 -0.000212725 0.000107480 44 6 0.001391980 -0.000658193 0.001476829 45 6 -0.001996567 0.001119621 -0.001604484 46 1 0.000060945 0.000026615 0.000165810 47 6 -0.000315473 -0.000069797 0.000044936 48 1 0.000050973 0.000209492 0.000009633 49 1 -0.000039115 0.000055057 -0.000122608 50 1 0.000182634 -0.000300598 -0.000014052 51 6 0.000545818 -0.000726564 -0.000359262 52 1 0.000473370 0.000045077 0.000398480 53 1 -0.000071846 -0.000102436 0.000157555 54 17 -0.000132242 0.000361852 -0.000176523 55 7 0.000214170 0.001747738 0.001524471 56 1 -0.000974058 0.000161241 -0.000101572 57 1 0.000462161 -0.000360793 0.000806842 58 1 0.000435007 -0.001590823 -0.002251577 59 1 0.000257859 0.000188386 0.000027112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251577 RMS 0.000448002 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 = 0.17934 NET REACTION COORDINATE UP TO THIS POINT = 77.21135 # 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 2.792497 1.181706 -0.465936 2 6 0 1.702196 0.053877 -0.527068 3 6 0 1.653270 -0.894258 0.694414 4 6 0 1.535289 -0.080760 1.991108 5 6 0 2.669533 0.945257 2.097479 6 6 0 2.664158 1.884654 0.899374 7 1 0 0.762924 0.621981 -0.493576 8 1 0 0.594106 0.475216 2.001731 9 1 0 1.530545 -0.752092 2.856991 10 1 0 2.523455 1.517641 3.018848 11 1 0 3.640402 0.452157 2.206163 12 1 0 1.726487 2.456688 0.907725 13 6 0 2.487561 2.227995 -1.550163 14 1 0 3.127033 3.101107 -1.388734 15 1 0 2.692303 1.855532 -2.558298 16 1 0 1.444241 2.559439 -1.510558 17 6 0 4.231268 0.697252 -0.691547 18 1 0 4.339435 0.155764 -1.635909 19 1 0 4.884595 1.571805 -0.747880 20 1 0 4.614121 0.059911 0.106072 21 6 0 2.827284 -1.874167 0.819898 22 1 0 2.587034 -2.665090 1.536816 23 1 0 3.113135 -2.349730 -0.121022 24 1 0 3.713655 -1.372046 1.201609 25 6 0 1.693657 -0.721476 -1.834511 26 1 0 1.635690 -0.059320 -2.700020 27 1 0 2.587868 -1.336797 -1.960982 28 6 0 0.409765 -1.639337 -1.925305 29 1 0 -0.456235 -0.974075 -1.932730 30 1 0 0.437880 -2.233480 -2.839678 31 6 0 0.268519 -1.813875 0.565532 32 1 0 0.339237 -2.549096 1.373116 33 6 0 0.466417 -2.456211 -0.718660 34 6 0 0.862057 -3.865335 -0.818186 35 1 0 1.478363 -4.080373 -1.693797 36 1 0 1.298421 -4.264082 0.097483 37 1 0 -0.089677 -4.404437 -0.974710 38 6 0 -1.045229 -1.024737 0.711748 39 1 0 -1.086103 -0.637354 1.731130 40 1 0 -1.072854 -0.157733 0.047932 41 6 0 -2.287783 -1.893395 0.457234 42 1 0 -2.287942 -2.249530 -0.580612 43 1 0 -2.252632 -2.782408 1.099651 44 6 0 -3.554856 -1.112147 0.723353 45 6 0 -4.162096 -0.490339 -0.298894 46 1 0 -3.736323 -0.597516 -1.295542 47 6 0 -4.007136 -1.079148 2.154220 48 1 0 -4.380627 -2.063159 2.457781 49 1 0 -3.176984 -0.838290 2.825874 50 1 0 -4.795020 -0.350784 2.339587 51 6 0 -5.360721 0.386013 -0.231662 52 1 0 -6.079294 0.144592 -1.014990 53 1 0 -5.866771 0.358661 0.730472 54 17 0 -4.889487 2.112118 -0.520150 55 7 0 4.867134 4.866919 -0.618920 56 1 0 5.872823 4.739972 -0.645731 57 1 0 4.625714 5.439705 -1.420152 58 1 0 4.664701 5.421727 0.205226 59 1 0 3.469670 2.621280 0.980109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2932069 0.1318464 0.1084767 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.1091013875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000201 -0.000013 0.000189 Rot= 1.000000 0.000027 0.000005 0.000037 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) = -1298.98540885 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16546840D+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 0.000016025 0.000028219 0.000001046 2 6 0.000001467 0.000006293 0.000008602 3 6 -0.000037523 0.000021340 -0.000020428 4 6 -0.000026417 0.000058562 0.000002170 5 6 -0.000022394 0.000017574 -0.000005015 6 6 0.000029906 -0.000018958 -0.000019854 7 1 -0.000025560 -0.000009095 0.000018459 8 1 -0.000007929 -0.000001301 0.000011597 9 1 -0.000021923 -0.000022252 0.000024318 10 1 -0.000018787 -0.000006847 0.000001072 11 1 0.000057328 -0.000023230 -0.000015361 12 1 -0.000034284 0.000024767 0.000011486 13 6 -0.000023763 -0.000000473 -0.000015134 14 1 0.000028493 0.000008969 0.000000922 15 1 0.000006754 0.000012022 -0.000003709 16 1 0.000005199 -0.000017378 0.000010671 17 6 0.000025980 -0.000006664 0.000004946 18 1 0.000002078 -0.000011533 -0.000035893 19 1 0.000011026 0.000012584 -0.000009596 20 1 0.000002657 -0.000002026 0.000019140 21 6 -0.000000105 0.000000866 0.000026393 22 1 -0.000010046 -0.000012101 0.000009634 23 1 0.000001680 -0.000010082 -0.000036705 24 1 -0.000002901 -0.000001294 -0.000008593 25 6 0.000008688 0.000012486 0.000005778 26 1 -0.000006811 0.000006090 -0.000008677 27 1 -0.000000560 0.000004176 0.000002942 28 6 -0.000020802 0.000029796 -0.000018577 29 1 0.000004377 -0.000008584 -0.000003861 30 1 -0.000000763 -0.000003039 -0.000002782 31 6 0.000031719 0.000000456 0.000009192 32 1 0.000004908 0.000016969 -0.000006514 33 6 0.000009864 0.000024376 0.000021696 34 6 -0.000088220 0.000031783 0.000094078 35 1 0.000106066 0.000036616 -0.000063631 36 1 -0.000028902 -0.000017316 0.000060161 37 1 -0.000051896 -0.000067012 -0.000081320 38 6 0.000005486 0.000005053 -0.000013900 39 1 0.000003203 0.000001852 0.000004594 40 1 -0.000009346 -0.000001837 0.000001585 41 6 0.000015907 0.000012135 0.000015529 42 1 0.000003961 0.000008852 0.000005742 43 1 0.000009311 0.000014873 -0.000001163 44 6 -0.000028890 0.000024657 -0.000024427 45 6 0.000045904 -0.000001166 0.000048809 46 1 0.000000420 0.000000742 0.000009130 47 6 0.000130472 0.000056262 -0.000187054 48 1 -0.000067211 -0.000242773 0.000058892 49 1 0.000158212 0.000038750 0.000100908 50 1 -0.000199974 0.000150368 0.000023438 51 6 0.000015982 -0.000014830 0.000005887 52 1 -0.000006971 -0.000030537 0.000000529 53 1 0.000008406 -0.000001012 0.000017624 54 17 -0.000131063 -0.000069925 -0.000048280 55 7 0.000056489 -0.000269237 -0.000020065 56 1 0.000130299 -0.000012222 0.000028587 57 1 -0.000030278 0.000125832 -0.000200201 58 1 -0.000039080 0.000099604 0.000199163 59 1 0.000004133 -0.000010194 -0.000013982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269237 RMS 0.000055408 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 = 0.16129 NET REACTION COORDINATE UP TO THIS POINT = 77.37264 # 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 2.793149 1.182628 -0.466690 2 6 0 1.701870 0.055179 -0.527276 3 6 0 1.652752 -0.892667 0.694304 4 6 0 1.534693 -0.078560 1.990698 5 6 0 2.669549 0.947204 2.096756 6 6 0 2.664956 1.885948 0.898324 7 1 0 0.762959 0.623594 -0.493660 8 1 0 0.593746 0.477458 2.000693 9 1 0 1.529031 -0.749725 2.857269 10 1 0 2.523455 1.519928 3.017869 11 1 0 3.640480 0.452715 2.205774 12 1 0 1.727867 2.459573 0.906442 13 6 0 2.488532 2.228040 -1.551864 14 1 0 3.126764 3.102462 -1.389600 15 1 0 2.696556 1.855720 -2.559436 16 1 0 1.444673 2.556923 -1.514701 17 6 0 4.232003 0.697404 -0.691205 18 1 0 4.338775 0.146390 -1.630362 19 1 0 4.884574 1.571775 -0.757786 20 1 0 4.616998 0.069162 0.112292 21 6 0 2.827226 -1.872224 0.819245 22 1 0 2.588061 -2.662586 1.537349 23 1 0 3.112033 -2.348852 -0.121809 24 1 0 3.714149 -1.369715 1.198952 25 6 0 1.692936 -0.720007 -1.834896 26 1 0 1.634829 -0.057678 -2.700249 27 1 0 2.586855 -1.335549 -1.961699 28 6 0 0.408925 -1.637885 -1.925711 29 1 0 -0.457081 -0.972606 -1.932702 30 1 0 0.436973 -2.231773 -2.840170 31 6 0 0.269295 -1.812831 0.565157 32 1 0 0.340310 -2.548306 1.372483 33 6 0 0.466253 -2.455035 -0.719233 34 6 0 0.860770 -3.864486 -0.818682 35 1 0 1.472313 -4.081761 -1.697069 36 1 0 1.301188 -4.261757 0.095735 37 1 0 -0.092167 -4.403377 -0.968642 38 6 0 -1.044863 -1.024057 0.712124 39 1 0 -1.085381 -0.636947 1.731614 40 1 0 -1.072896 -0.156856 0.048469 41 6 0 -2.287399 -1.892351 0.458267 42 1 0 -2.288122 -2.248256 -0.579610 43 1 0 -2.251880 -2.781299 1.100484 44 6 0 -3.555161 -1.111957 0.725000 45 6 0 -4.162986 -0.491279 -0.296613 46 1 0 -3.738533 -0.599082 -1.293902 47 6 0 -4.005046 -1.077800 2.156479 48 1 0 -4.354932 -2.068805 2.469083 49 1 0 -3.178819 -0.812463 2.824602 50 1 0 -4.810429 -0.366295 2.338198 51 6 0 -5.363486 0.383739 -0.229484 52 1 0 -6.083943 0.139163 -1.011007 53 1 0 -5.867149 0.358051 0.733974 54 17 0 -4.894516 2.109307 -0.523098 55 7 0 4.877493 4.859230 -0.616313 56 1 0 5.882555 4.718091 -0.640163 57 1 0 4.649410 5.451846 -1.407856 58 1 0 4.679273 5.401777 0.218853 59 1 0 3.471492 2.621613 0.978691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935662 0.1316947 0.1084357 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2108.0158879839 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000291 0.000020 0.000214 Rot= 1.000000 0.000058 0.000000 0.000063 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) = -1298.98540546 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16485641D+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 -0.000092388 -0.000110037 -0.000028695 2 6 0.000193676 0.000026492 -0.000059048 3 6 0.000115372 -0.000038696 -0.000071456 4 6 0.000138375 -0.000148862 0.000140914 5 6 0.000188381 -0.000388236 0.000090436 6 6 -0.000028039 0.000255343 -0.000076949 7 1 -0.000078561 0.000068189 0.000006574 8 1 -0.000096977 0.000092978 0.000003353 9 1 0.000036973 0.000153486 -0.000198154 10 1 0.000026415 0.000002059 0.000015936 11 1 -0.000338494 0.000243614 -0.000026176 12 1 0.000132210 -0.000111074 0.000000618 13 6 0.000414665 0.000109055 0.000012536 14 1 -0.000173026 -0.000154427 -0.000035774 15 1 -0.000024646 -0.000013787 0.000022960 16 1 -0.000168478 0.000120873 0.000012542 17 6 -0.000089185 0.000026148 -0.000161453 18 1 0.000011268 0.000041259 0.000060676 19 1 -0.000028899 0.000056738 0.000008838 20 1 0.000066012 -0.000162516 0.000084912 21 6 0.000016207 -0.000120399 -0.000036823 22 1 0.000013237 0.000042765 -0.000046459 23 1 -0.000076235 0.000078030 0.000121236 24 1 0.000017589 0.000024230 0.000009687 25 6 -0.000054823 0.000003004 0.000069164 26 1 -0.000008779 0.000008146 -0.000014160 27 1 0.000044140 -0.000001766 -0.000001528 28 6 0.000010276 -0.000000496 0.000070700 29 1 0.000012052 -0.000015575 0.000006287 30 1 -0.000017140 -0.000018502 -0.000038706 31 6 -0.000127856 0.000099093 0.000138072 32 1 -0.000004033 0.000010042 0.000003646 33 6 -0.000038835 0.000000941 -0.000121346 34 6 -0.000106266 0.000047159 0.000078315 35 1 0.000112768 0.000058603 -0.000021185 36 1 -0.000005515 -0.000026291 0.000048205 37 1 -0.000065165 -0.000052291 -0.000095714 38 6 0.000053894 0.000119862 -0.000003628 39 1 0.000052848 0.000001946 0.000000306 40 1 0.000013348 -0.000022491 0.000028188 41 6 -0.000096588 0.000005725 -0.000029761 42 1 -0.000007353 -0.000020623 -0.000019896 43 1 0.000023002 -0.000081550 0.000037438 44 6 0.000475572 -0.000278087 0.000572109 45 6 -0.000790055 0.000424071 -0.000674937 46 1 -0.000000725 0.000025334 0.000104621 47 6 -0.000384771 -0.000144961 0.000284982 48 1 0.000102989 0.000399574 -0.000150787 49 1 -0.000096702 0.000010948 -0.000065119 50 1 0.000409869 -0.000309556 -0.000057482 51 6 0.000102197 -0.000275391 -0.000228189 52 1 0.000319575 0.000047645 0.000290570 53 1 -0.000014443 0.000021286 -0.000036158 54 17 -0.000156468 -0.000034171 -0.000057853 55 7 0.000699720 0.000502286 0.000675851 56 1 -0.000832376 0.000151112 0.000007973 57 1 0.000056344 -0.000207573 0.000279732 58 1 0.000186040 -0.000518961 -0.000943581 59 1 -0.000042192 -0.000021717 0.000013643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943581 RMS 0.000206103 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 = 0.18732 NET REACTION COORDINATE UP TO THIS POINT = 77.55996 # 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 2.793299 1.183618 -0.465828 2 6 0 1.702591 0.056668 -0.527019 3 6 0 1.653732 -0.891904 0.694012 4 6 0 1.536476 -0.078721 1.990971 5 6 0 2.670846 0.946710 2.097601 6 6 0 2.665675 1.886579 0.899646 7 1 0 0.763661 0.625452 -0.492955 8 1 0 0.595563 0.478009 2.001954 9 1 0 1.531898 -0.749916 2.856481 10 1 0 2.525192 1.518874 3.019223 11 1 0 3.641309 0.453961 2.206082 12 1 0 1.728459 2.458725 0.908444 13 6 0 2.488899 2.230258 -1.549911 14 1 0 3.129519 3.102216 -1.389242 15 1 0 2.692091 1.857308 -2.558115 16 1 0 1.445948 2.563650 -1.509394 17 6 0 4.231781 0.698945 -0.691980 18 1 0 4.339608 0.159101 -1.637341 19 1 0 4.885399 1.573474 -0.746635 20 1 0 4.614525 0.059789 0.104703 21 6 0 2.827732 -1.871847 0.818597 22 1 0 2.587768 -2.663437 1.534759 23 1 0 3.113152 -2.346347 -0.122733 24 1 0 3.714158 -1.370054 1.200568 25 6 0 1.692803 -0.718447 -1.834535 26 1 0 1.635011 -0.056155 -2.699916 27 1 0 2.586506 -1.334421 -1.961551 28 6 0 0.407998 -1.635100 -1.925028 29 1 0 -0.457255 -0.968887 -1.930960 30 1 0 0.434556 -2.228354 -2.840099 31 6 0 0.268618 -1.811024 0.565755 32 1 0 0.339622 -2.546962 1.372695 33 6 0 0.464938 -2.452853 -0.719161 34 6 0 0.858934 -3.862280 -0.819826 35 1 0 1.472178 -4.078260 -1.697217 36 1 0 1.297498 -4.261675 0.094577 37 1 0 -0.094160 -4.399989 -0.973143 38 6 0 -1.044993 -1.022016 0.713481 39 1 0 -1.084917 -0.635762 1.733231 40 1 0 -1.072999 -0.154520 0.050462 41 6 0 -2.287357 -1.891330 0.459082 42 1 0 -2.287566 -2.246863 -0.578963 43 1 0 -2.250859 -2.780935 1.100876 44 6 0 -3.555394 -1.111992 0.726110 45 6 0 -4.166626 -0.494112 -0.297059 46 1 0 -3.742003 -0.603273 -1.293902 47 6 0 -4.003988 -1.076609 2.157983 48 1 0 -4.342918 -2.069091 2.474970 49 1 0 -3.179911 -0.797877 2.824080 50 1 0 -4.815807 -0.373214 2.336571 51 6 0 -5.365828 0.380181 -0.230746 52 1 0 -6.084092 0.135135 -1.012407 53 1 0 -5.871060 0.355219 0.731831 54 17 0 -4.898808 2.106233 -0.524900 55 7 0 4.889644 4.852107 -0.616609 56 1 0 5.893607 4.718798 -0.649641 57 1 0 4.647855 5.424440 -1.418116 58 1 0 4.696720 5.410140 0.206841 59 1 0 3.471449 2.622711 0.980396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939472 0.1315323 0.1083875 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.9767488102 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000156 0.000123 -0.000101 Rot= 1.000000 0.000065 -0.000019 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) = -1298.98541348 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16638422D+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 0.000088870 0.000197026 0.000019993 2 6 -0.000156757 -0.000046690 0.000010494 3 6 -0.000108444 0.000056656 0.000102120 4 6 -0.000140383 0.000212714 -0.000131935 5 6 -0.000160079 0.000336934 -0.000083125 6 6 0.000102246 -0.000238379 0.000029798 7 1 -0.000016656 -0.000052129 0.000023174 8 1 0.000047366 -0.000092361 0.000012741 9 1 -0.000068079 -0.000189650 0.000204684 10 1 -0.000050770 -0.000002214 -0.000028968 11 1 0.000357141 -0.000223537 -0.000002143 12 1 -0.000210890 0.000135741 0.000001120 13 6 -0.000351561 -0.000056052 0.000002680 14 1 0.000183652 0.000140360 0.000038537 15 1 0.000014465 0.000018678 -0.000037621 16 1 0.000152921 -0.000110738 0.000002025 17 6 0.000179799 -0.000132084 0.000139346 18 1 0.000022187 -0.000021182 -0.000026728 19 1 -0.000015029 -0.000029443 -0.000015667 20 1 -0.000081157 0.000140366 -0.000149418 21 6 -0.000061526 0.000028022 0.000091731 22 1 -0.000034861 -0.000043962 0.000046385 23 1 0.000059620 -0.000092900 -0.000153268 24 1 -0.000003432 0.000000160 -0.000007199 25 6 0.000049492 0.000014024 -0.000048022 26 1 -0.000013371 0.000015481 -0.000028692 27 1 -0.000012657 0.000001368 0.000000779 28 6 -0.000039803 0.000057626 -0.000097767 29 1 -0.000011353 0.000002044 -0.000016995 30 1 0.000013751 0.000008343 0.000043902 31 6 0.000127533 -0.000070263 -0.000096097 32 1 0.000021826 0.000040719 -0.000006191 33 6 0.000050345 0.000062912 0.000138175 34 6 -0.000114560 0.000012213 0.000142449 35 1 0.000138074 0.000032916 -0.000107737 36 1 -0.000048391 0.000007964 0.000052039 37 1 -0.000033557 -0.000084062 -0.000080192 38 6 -0.000011502 -0.000110270 -0.000003173 39 1 -0.000016313 0.000018882 0.000034725 40 1 -0.000038580 0.000041574 -0.000039713 41 6 0.000119033 0.000051677 0.000071200 42 1 -0.000005831 0.000023147 -0.000011029 43 1 0.000004856 0.000108182 -0.000043680 44 6 -0.000391163 0.000199213 -0.000517356 45 6 0.000814060 -0.000508332 0.000681654 46 1 0.000013264 -0.000016410 -0.000043228 47 6 0.000403437 0.000236339 0.000057637 48 1 -0.000000705 -0.000053816 0.000036469 49 1 -0.000286474 -0.000191532 -0.000212817 50 1 -0.000134003 0.000103117 0.000074782 51 6 -0.000173878 0.000182321 0.000236235 52 1 -0.000324111 -0.000089613 -0.000262343 53 1 0.000006708 -0.000036731 0.000043195 54 17 -0.000049726 0.000019325 -0.000064325 55 7 -0.000305304 -0.000426975 -0.000565724 56 1 0.000781956 -0.000193738 0.000056098 57 1 -0.000138544 0.000138257 -0.000125312 58 1 -0.000219185 0.000431458 0.000641977 59 1 0.000076031 0.000037305 -0.000029683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814060 RMS 0.000182467 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 = 0.17084 NET REACTION COORDINATE UP TO THIS POINT = 77.73080 # 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 2.793922 1.185037 -0.463676 2 6 0 1.702331 0.057737 -0.525609 3 6 0 1.653087 -0.891889 0.694838 4 6 0 1.536638 -0.079595 1.992530 5 6 0 2.672803 0.944935 2.099262 6 6 0 2.667398 1.885979 0.902682 7 1 0 0.763725 0.626110 -0.490965 8 1 0 0.596155 0.477036 2.004044 9 1 0 1.530912 -0.752454 2.858087 10 1 0 2.528592 1.516291 3.021524 11 1 0 3.643473 0.449325 2.206089 12 1 0 1.729967 2.459529 0.912574 13 6 0 2.489024 2.233287 -1.545610 14 1 0 3.133440 3.103262 -1.384410 15 1 0 2.688926 1.861744 -2.555049 16 1 0 1.447688 2.568659 -1.501859 17 6 0 4.232235 0.699748 -0.691680 18 1 0 4.341131 0.170665 -1.643184 19 1 0 4.886987 1.574038 -0.735090 20 1 0 4.612157 0.051428 0.098119 21 6 0 2.826294 -1.873268 0.818860 22 1 0 2.584697 -2.665176 1.534302 23 1 0 3.112547 -2.347691 -0.122752 24 1 0 3.713243 -1.372969 1.201986 25 6 0 1.692947 -0.715792 -1.834221 26 1 0 1.635352 -0.052438 -2.698844 27 1 0 2.586444 -1.331837 -1.961615 28 6 0 0.407900 -1.632001 -1.925596 29 1 0 -0.457245 -0.965549 -1.930858 30 1 0 0.434546 -2.224473 -2.840969 31 6 0 0.269095 -1.810889 0.565023 32 1 0 0.340129 -2.547679 1.371172 33 6 0 0.465187 -2.451040 -0.720369 34 6 0 0.859037 -3.860495 -0.822601 35 1 0 1.474982 -4.074430 -1.698718 36 1 0 1.294166 -4.261436 0.092492 37 1 0 -0.093267 -4.397875 -0.980619 38 6 0 -1.044562 -1.022046 0.714544 39 1 0 -1.083692 -0.636190 1.734569 40 1 0 -1.073370 -0.154031 0.051757 41 6 0 -2.286972 -1.890658 0.461121 42 1 0 -2.287915 -2.246569 -0.576829 43 1 0 -2.250860 -2.779480 1.103322 44 6 0 -3.555368 -1.111587 0.727213 45 6 0 -4.165060 -0.495038 -0.295676 46 1 0 -3.740440 -0.604633 -1.292607 47 6 0 -4.005012 -1.074102 2.158457 48 1 0 -4.350359 -2.064766 2.474350 49 1 0 -3.181264 -0.804094 2.825270 50 1 0 -4.812963 -0.366002 2.338360 51 6 0 -5.368097 0.377028 -0.230637 52 1 0 -6.087742 0.128026 -1.011806 53 1 0 -5.872148 0.351808 0.732655 54 17 0 -4.904317 2.104262 -0.527638 55 7 0 4.899344 4.847744 -0.622667 56 1 0 5.906200 4.718768 -0.668200 57 1 0 4.640186 5.398338 -1.434677 58 1 0 4.715375 5.426232 0.191286 59 1 0 3.474250 2.621942 0.983696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941188 0.1313785 0.1083230 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.7315063075 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000155 0.000036 -0.000083 Rot= 1.000000 0.000060 -0.000024 0.000039 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) = -1298.98540574 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16784777D+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 -0.000062524 -0.000347532 0.000042643 2 6 0.000381324 0.000049393 -0.000047385 3 6 0.000227129 -0.000030939 -0.000082000 4 6 0.000194459 -0.000236132 0.000261090 5 6 0.000156766 -0.000407711 0.000090752 6 6 0.000048942 0.000422422 -0.000019636 7 1 -0.000235957 0.000148642 0.000010846 8 1 -0.000116507 0.000151438 0.000017637 9 1 0.000046874 0.000261261 -0.000301905 10 1 -0.000002375 -0.000035800 0.000029739 11 1 -0.000367168 0.000270853 -0.000055229 12 1 0.000267118 -0.000194885 0.000039196 13 6 0.000477722 0.000164094 -0.000006175 14 1 -0.000224296 -0.000180140 -0.000081623 15 1 0.000026378 0.000005115 0.000012145 16 1 -0.000285168 0.000115658 0.000025599 17 6 -0.000097163 0.000173330 -0.000198389 18 1 -0.000023121 -0.000014381 0.000088580 19 1 0.000035445 -0.000026738 -0.000058649 20 1 0.000009936 -0.000064286 0.000122271 21 6 0.000152197 0.000027603 0.000016579 22 1 0.000019971 0.000002621 -0.000012046 23 1 -0.000091248 0.000056927 0.000043244 24 1 -0.000084385 -0.000034691 -0.000013244 25 6 -0.000040867 0.000049511 0.000117165 26 1 -0.000007726 -0.000003622 -0.000004933 27 1 0.000047741 -0.000011051 -0.000003849 28 6 0.000013283 0.000007785 0.000081975 29 1 0.000012854 -0.000045858 -0.000005876 30 1 -0.000014764 -0.000045410 -0.000061724 31 6 -0.000170213 0.000105120 0.000253136 32 1 0.000009050 0.000016946 -0.000018939 33 6 -0.000075097 -0.000031914 -0.000174084 34 6 -0.000121179 0.000182009 0.000018614 35 1 0.000148847 0.000008314 -0.000043027 36 1 0.000071634 -0.000076154 0.000105451 37 1 -0.000139026 -0.000101774 -0.000094089 38 6 0.000019649 0.000196337 -0.000079524 39 1 0.000033994 0.000009109 -0.000011835 40 1 -0.000000611 -0.000090197 0.000080254 41 6 -0.000049669 0.000011460 -0.000097504 42 1 0.000040907 -0.000031607 0.000028942 43 1 0.000034838 -0.000140153 0.000070993 44 6 0.000375986 -0.000151256 0.000565561 45 6 -0.000925458 0.000612663 -0.000729667 46 1 -0.000033320 0.000039343 0.000028022 47 6 -0.000640713 -0.000344865 -0.000217285 48 1 -0.000114079 -0.000103193 -0.000040492 49 1 0.000708215 0.000316705 0.000465131 50 1 0.000115020 -0.000013044 -0.000072721 51 6 0.000159300 -0.000236466 -0.000328942 52 1 0.000424716 0.000180326 0.000350596 53 1 0.000027088 0.000052982 -0.000037632 54 17 -0.000237474 -0.000375376 -0.000030195 55 7 0.001334844 0.000305419 0.000407969 56 1 -0.001657365 0.000298211 0.000122547 57 1 0.000229033 -0.000026261 0.000318576 58 1 0.000224760 -0.000608777 -0.000858942 59 1 -0.000258546 -0.000231384 -0.000027708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657365 RMS 0.000273471 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 = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 77.90780 # 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 2.794030 1.185385 -0.461939 2 6 0 1.702946 0.059193 -0.524480 3 6 0 1.654119 -0.891443 0.695219 4 6 0 1.538299 -0.080551 1.993647 5 6 0 2.673732 0.943797 2.101169 6 6 0 2.668278 1.885781 0.905054 7 1 0 0.764007 0.628333 -0.489280 8 1 0 0.597742 0.476889 2.006442 9 1 0 1.534066 -0.753054 2.857930 10 1 0 2.529272 1.514036 3.024068 11 1 0 3.643882 0.449978 2.207896 12 1 0 1.731369 2.458232 0.916006 13 6 0 2.488904 2.235380 -1.542676 14 1 0 3.132354 3.104954 -1.381614 15 1 0 2.687729 1.864792 -2.552641 16 1 0 1.447033 2.571794 -1.497893 17 6 0 4.231835 0.700642 -0.691001 18 1 0 4.339575 0.167654 -1.640231 19 1 0 4.886939 1.574549 -0.738625 20 1 0 4.612592 0.054656 0.100733 21 6 0 2.827004 -1.872903 0.818136 22 1 0 2.585947 -2.664885 1.533549 23 1 0 3.111500 -2.346929 -0.123814 24 1 0 3.713993 -1.372882 1.200736 25 6 0 1.692609 -0.713825 -1.833282 26 1 0 1.634928 -0.049893 -2.697457 27 1 0 2.586197 -1.329838 -1.961485 28 6 0 0.407558 -1.630055 -1.925376 29 1 0 -0.457563 -0.963699 -1.931178 30 1 0 0.434568 -2.222260 -2.841080 31 6 0 0.268104 -1.809441 0.565328 32 1 0 0.339051 -2.546530 1.371206 33 6 0 0.464100 -2.449480 -0.720579 34 6 0 0.858168 -3.858677 -0.823774 35 1 0 1.473664 -4.072302 -1.700349 36 1 0 1.294772 -4.260692 0.090572 37 1 0 -0.094551 -4.395855 -0.981347 38 6 0 -1.045470 -1.020390 0.713849 39 1 0 -1.084659 -0.633448 1.733494 40 1 0 -1.074246 -0.153299 0.050386 41 6 0 -2.287746 -1.890187 0.460448 42 1 0 -2.287964 -2.246829 -0.577235 43 1 0 -2.251017 -2.779204 1.103237 44 6 0 -3.555893 -1.110977 0.726988 45 6 0 -4.169379 -0.496466 -0.296727 46 1 0 -3.746722 -0.606953 -1.294277 47 6 0 -4.003885 -1.073630 2.159377 48 1 0 -4.380236 -2.055467 2.466595 49 1 0 -3.169560 -0.832946 2.827712 50 1 0 -4.788182 -0.341687 2.345454 51 6 0 -5.370200 0.375297 -0.229307 52 1 0 -6.090813 0.127043 -1.007994 53 1 0 -5.871894 0.350874 0.735340 54 17 0 -4.906911 2.100659 -0.529372 55 7 0 4.908987 4.845109 -0.629065 56 1 0 5.912307 4.715045 -0.671621 57 1 0 4.654249 5.404723 -1.435271 58 1 0 4.723471 5.414981 0.187837 59 1 0 3.474322 2.621183 0.986311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943841 0.1312449 0.1082763 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.7067599652 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000140 0.000125 0.000093 Rot= 1.000000 0.000003 -0.000010 0.000041 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98541605 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16574404D+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 0.000050109 0.000382158 -0.000030095 2 6 -0.000281034 -0.000049215 0.000036714 3 6 -0.000201680 0.000064566 -0.000035188 4 6 -0.000174112 0.000329022 -0.000213224 5 6 -0.000145553 0.000216907 -0.000067198 6 6 -0.000010999 -0.000368908 0.000035970 7 1 0.000094995 -0.000135783 0.000040659 8 1 0.000082072 -0.000108215 0.000006840 9 1 -0.000081486 -0.000266445 0.000275602 10 1 -0.000047980 0.000052914 0.000003494 11 1 0.000341432 -0.000220882 -0.000007594 12 1 -0.000255287 0.000174086 -0.000019792 13 6 -0.000459194 -0.000127275 -0.000027330 14 1 0.000259995 0.000199197 0.000022214 15 1 0.000033508 0.000008337 -0.000010940 16 1 0.000177421 -0.000163936 0.000001840 17 6 0.000204756 -0.000088258 0.000063151 18 1 -0.000019965 -0.000018470 -0.000061030 19 1 -0.000053904 -0.000055137 -0.000013871 20 1 0.000027653 0.000071649 -0.000003643 21 6 -0.000130694 -0.000054830 0.000026673 22 1 -0.000018345 -0.000046542 0.000021788 23 1 0.000063801 -0.000046259 -0.000100802 24 1 0.000085270 0.000051440 0.000002907 25 6 0.000072816 0.000007430 -0.000042136 26 1 -0.000011912 -0.000011651 -0.000019519 27 1 -0.000044112 0.000026774 0.000012118 28 6 -0.000007356 0.000066511 -0.000089188 29 1 -0.000022018 0.000000011 0.000016324 30 1 0.000003843 0.000007501 0.000017664 31 6 0.000113459 -0.000069000 -0.000091156 32 1 -0.000020961 0.000029732 -0.000004338 33 6 0.000117032 0.000121738 0.000152066 34 6 -0.000046081 -0.000078798 0.000170661 35 1 0.000083420 0.000050017 -0.000056770 36 1 -0.000110617 0.000050864 -0.000024688 37 1 -0.000013485 -0.000089927 -0.000063542 38 6 0.000029865 -0.000098802 0.000056046 39 1 -0.000039791 -0.000003944 -0.000019903 40 1 -0.000019055 0.000059773 -0.000047303 41 6 0.000092037 -0.000037477 0.000111300 42 1 -0.000003901 0.000028451 -0.000002647 43 1 0.000003501 0.000142897 -0.000077675 44 6 -0.000357380 0.000109583 -0.000452652 45 6 0.000798519 -0.000557000 0.000595522 46 1 0.000052246 -0.000023564 -0.000001034 47 6 0.000752423 0.000382882 0.000039891 48 1 0.000036928 -0.000208617 0.000059464 49 1 -0.000453219 -0.000217297 -0.000254304 50 1 -0.000276440 0.000178150 0.000036827 51 6 -0.000286201 0.000070392 0.000354014 52 1 -0.000249837 -0.000132248 -0.000181937 53 1 -0.000003067 0.000028650 -0.000071215 54 17 -0.000056445 0.000271728 -0.000080011 55 7 -0.001031344 -0.000352758 -0.000361114 56 1 0.001356887 -0.000237102 -0.000082138 57 1 0.000002322 0.000173000 -0.000364743 58 1 -0.000214567 0.000378532 0.000814091 59 1 0.000211713 0.000133451 0.000004881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356887 RMS 0.000231222 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 = 0.17016 NET REACTION COORDINATE UP TO THIS POINT = 78.07796 # 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 2.794116 1.186762 -0.462706 2 6 0 1.701996 0.059209 -0.524725 3 6 0 1.652971 -0.891179 0.694668 4 6 0 1.537321 -0.079848 1.993121 5 6 0 2.673808 0.944046 2.100651 6 6 0 2.669038 1.886073 0.904637 7 1 0 0.763889 0.627618 -0.488798 8 1 0 0.597000 0.476851 2.005391 9 1 0 1.531455 -0.753932 2.858215 10 1 0 2.529822 1.515342 3.023192 11 1 0 3.644283 0.447637 2.207326 12 1 0 1.732727 2.462098 0.915251 13 6 0 2.488676 2.234798 -1.544418 14 1 0 3.130848 3.107051 -1.382274 15 1 0 2.693214 1.864224 -2.553316 16 1 0 1.446114 2.565882 -1.503284 17 6 0 4.232326 0.700126 -0.690604 18 1 0 4.336628 0.151666 -1.631480 19 1 0 4.884894 1.574088 -0.755636 20 1 0 4.617601 0.069253 0.110710 21 6 0 2.826695 -1.872293 0.816851 22 1 0 2.588065 -2.663141 1.534415 23 1 0 3.110024 -2.347972 -0.124955 24 1 0 3.715183 -1.370855 1.195456 25 6 0 1.692035 -0.713276 -1.833864 26 1 0 1.633734 -0.049351 -2.698018 27 1 0 2.585584 -1.328902 -1.962112 28 6 0 0.407389 -1.630116 -1.925257 29 1 0 -0.458246 -0.964182 -1.929998 30 1 0 0.434051 -2.222255 -2.840867 31 6 0 0.268860 -1.809686 0.565204 32 1 0 0.339157 -2.546504 1.371333 33 6 0 0.465003 -2.449515 -0.720251 34 6 0 0.858271 -3.859213 -0.822392 35 1 0 1.469221 -4.074712 -1.701477 36 1 0 1.298451 -4.257962 0.091065 37 1 0 -0.094827 -4.397375 -0.972753 38 6 0 -1.044968 -1.021108 0.713744 39 1 0 -1.085303 -0.633385 1.733006 40 1 0 -1.074488 -0.154056 0.049659 41 6 0 -2.286915 -1.891083 0.461091 42 1 0 -2.287963 -2.247830 -0.576512 43 1 0 -2.250802 -2.779291 1.103974 44 6 0 -3.554634 -1.111437 0.727414 45 6 0 -4.166661 -0.496979 -0.295262 46 1 0 -3.744633 -0.607590 -1.293097 47 6 0 -4.003020 -1.071662 2.159037 48 1 0 -4.409009 -2.046607 2.456713 49 1 0 -3.165024 -0.865892 2.831363 50 1 0 -4.767623 -0.317350 2.350490 51 6 0 -5.370630 0.373634 -0.227670 52 1 0 -6.092703 0.122135 -1.005645 53 1 0 -5.871244 0.350907 0.736977 54 17 0 -4.909465 2.101440 -0.530537 55 7 0 4.909694 4.844891 -0.628814 56 1 0 5.916206 4.697465 -0.663978 57 1 0 4.675854 5.438982 -1.417314 58 1 0 4.722241 5.387129 0.209029 59 1 0 3.478153 2.620136 0.986555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943857 0.1312237 0.1082579 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.6004143025 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000142 -0.000103 0.000242 Rot= 1.000000 -0.000032 0.000017 0.000034 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) = -1298.98539155 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16588397D+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 0.000010877 -0.000716356 0.000161322 2 6 0.000577483 0.000134421 -0.000033293 3 6 0.000341380 -0.000085012 0.000108958 4 6 0.000192525 -0.000473925 0.000443718 5 6 0.000165640 -0.000350372 0.000108889 6 6 0.000129578 0.000786228 -0.000073286 7 1 -0.000426847 0.000277447 -0.000043284 8 1 -0.000180232 0.000188722 0.000017629 9 1 0.000059320 0.000437232 -0.000477571 10 1 0.000017682 -0.000128608 -0.000048557 11 1 -0.000473291 0.000345978 -0.000053409 12 1 0.000465317 -0.000325787 0.000080995 13 6 0.000933534 0.000353692 0.000003361 14 1 -0.000447929 -0.000383059 -0.000107759 15 1 -0.000060385 -0.000019913 -0.000000330 16 1 -0.000392757 0.000248622 -0.000004314 17 6 -0.000434274 0.000008785 -0.000132707 18 1 0.000057730 0.000032596 0.000050462 19 1 0.000204006 0.000233934 -0.000026281 20 1 0.000059256 -0.000154458 0.000065944 21 6 0.000275937 0.000163541 0.000007026 22 1 -0.000020491 0.000004339 0.000000736 23 1 -0.000093482 0.000018391 0.000020884 24 1 -0.000225582 -0.000092587 -0.000035892 25 6 -0.000125389 0.000082132 0.000068552 26 1 -0.000004047 -0.000001252 0.000005244 27 1 0.000067654 -0.000047385 -0.000023311 28 6 -0.000024077 0.000006837 0.000111724 29 1 0.000064785 -0.000055397 -0.000024146 30 1 -0.000008434 -0.000040047 -0.000039677 31 6 -0.000116676 0.000169222 0.000237086 32 1 0.000078546 -0.000014914 0.000006264 33 6 -0.000158459 -0.000172460 -0.000278120 34 6 -0.000169771 0.000283568 -0.000048948 35 1 0.000176026 -0.000025516 -0.000051525 36 1 0.000140376 -0.000139413 0.000213783 37 1 -0.000151273 -0.000061007 -0.000133339 38 6 -0.000125229 0.000142009 -0.000148818 39 1 0.000088038 -0.000007811 0.000033877 40 1 0.000007927 -0.000132482 0.000092957 41 6 -0.000043379 0.000122175 -0.000144653 42 1 0.000037388 -0.000032700 -0.000003083 43 1 0.000075687 -0.000199034 0.000142260 44 6 0.000540262 -0.000022034 0.000458523 45 6 -0.000977974 0.000680018 -0.000658083 46 1 -0.000027459 0.000016859 0.000006960 47 6 -0.001525227 -0.000522709 0.000322410 48 1 0.000184704 0.000784873 -0.000178454 49 1 0.000435487 0.000354101 0.000268055 50 1 0.000782078 -0.000828340 -0.000153918 51 6 0.000466096 0.000076777 -0.000606172 52 1 0.000377052 0.000179281 0.000297233 53 1 -0.000069009 -0.000056195 0.000267357 54 17 -0.000314431 -0.000584995 -0.000026821 55 7 0.002767383 -0.000100663 0.000650643 56 1 -0.003152182 0.000635463 0.000181733 57 1 0.000113323 -0.000093219 0.000149691 58 1 0.000365050 -0.000513330 -0.000953474 59 1 -0.000509842 -0.000386262 -0.000075051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152182 RMS 0.000448794 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 = 0.17909 NET REACTION COORDINATE UP TO THIS POINT = 78.25704 # 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 2.795103 1.186299 -0.464120 2 6 0 1.702657 0.060939 -0.525443 3 6 0 1.653724 -0.889151 0.694508 4 6 0 1.537608 -0.077265 1.992304 5 6 0 2.673044 0.947131 2.099043 6 6 0 2.668851 1.888110 0.902009 7 1 0 0.764056 0.630855 -0.490318 8 1 0 0.597112 0.480132 2.004096 9 1 0 1.532722 -0.749015 2.857366 10 1 0 2.528299 1.518503 3.021216 11 1 0 3.643053 0.452885 2.206656 12 1 0 1.732981 2.462179 0.911978 13 6 0 2.491193 2.233712 -1.548044 14 1 0 3.130682 3.106299 -1.386868 15 1 0 2.696856 1.861512 -2.556126 16 1 0 1.447434 2.564854 -1.509310 17 6 0 4.233111 0.700627 -0.690797 18 1 0 4.337830 0.146535 -1.628275 19 1 0 4.885986 1.574967 -0.761666 20 1 0 4.620266 0.074381 0.113874 21 6 0 2.827814 -1.869403 0.816092 22 1 0 2.589716 -2.660347 1.533817 23 1 0 3.109953 -2.345064 -0.126040 24 1 0 3.715635 -1.367470 1.194143 25 6 0 1.691309 -0.712374 -1.834221 26 1 0 1.633144 -0.048800 -2.698554 27 1 0 2.584440 -1.328764 -1.962972 28 6 0 0.406193 -1.628670 -1.925607 29 1 0 -0.458922 -0.962340 -1.930165 30 1 0 0.432575 -2.220604 -2.841438 31 6 0 0.269474 -1.807906 0.565263 32 1 0 0.341200 -2.545175 1.371018 33 6 0 0.463939 -2.448277 -0.721047 34 6 0 0.856448 -3.857942 -0.823909 35 1 0 1.464293 -4.075575 -1.704738 36 1 0 1.300243 -4.257005 0.088355 37 1 0 -0.098205 -4.395035 -0.970310 38 6 0 -1.044819 -1.019778 0.714734 39 1 0 -1.083274 -0.632602 1.734167 40 1 0 -1.074409 -0.153009 0.050773 41 6 0 -2.286866 -1.889838 0.463384 42 1 0 -2.288252 -2.247585 -0.573928 43 1 0 -2.249352 -2.777918 1.107346 44 6 0 -3.555142 -1.110760 0.729790 45 6 0 -4.169392 -0.498093 -0.293850 46 1 0 -3.746879 -0.609511 -1.291329 47 6 0 -4.004476 -1.071723 2.161708 48 1 0 -4.400197 -2.047421 2.462745 49 1 0 -3.167421 -0.851535 2.832344 50 1 0 -4.774333 -0.325461 2.350517 51 6 0 -5.372371 0.372174 -0.226735 52 1 0 -6.094491 0.120082 -1.003369 53 1 0 -5.872249 0.349513 0.739020 54 17 0 -4.912399 2.097561 -0.532320 55 7 0 4.918727 4.836087 -0.622082 56 1 0 5.919489 4.686666 -0.652627 57 1 0 4.692584 5.439450 -1.406096 58 1 0 4.731034 5.370896 0.218717 59 1 0 3.476155 2.621957 0.983047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2948444 0.1310835 0.1082387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.6697463711 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000158 0.000099 0.000101 Rot= 1.000000 0.000044 0.000003 0.000047 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) = -1298.98541456 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16745553D+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 -0.000045502 0.000366421 -0.000118459 2 6 -0.000256602 -0.000034514 -0.000094810 3 6 -0.000102756 0.000021253 -0.000112566 4 6 -0.000064661 0.000264519 -0.000223294 5 6 -0.000102622 0.000181239 0.000002606 6 6 0.000020999 -0.000358350 -0.000040838 7 1 0.000176746 -0.000137005 0.000046961 8 1 0.000038556 -0.000075472 0.000005106 9 1 -0.000035899 -0.000200768 0.000199429 10 1 -0.000020862 0.000035887 0.000005233 11 1 0.000246955 -0.000153082 0.000024901 12 1 -0.000276853 0.000171362 -0.000038867 13 6 -0.000407043 -0.000240596 0.000000039 14 1 0.000232448 0.000208501 0.000086492 15 1 -0.000012952 0.000004024 0.000010394 16 1 0.000186958 -0.000040642 0.000000298 17 6 0.000374395 -0.000070652 0.000089963 18 1 0.000007639 0.000038528 -0.000011554 19 1 -0.000228632 -0.000149884 0.000061926 20 1 -0.000032148 0.000016940 -0.000115869 21 6 -0.000103206 -0.000102975 -0.000002551 22 1 0.000014130 0.000014780 -0.000010739 23 1 -0.000007774 0.000015340 0.000036039 24 1 0.000079962 0.000018516 0.000033141 25 6 0.000021381 -0.000025425 0.000033699 26 1 -0.000016717 0.000031309 -0.000036174 27 1 0.000011139 0.000020176 0.000007860 28 6 -0.000015256 0.000014278 0.000002390 29 1 -0.000035305 0.000016997 -0.000010541 30 1 -0.000015791 0.000004830 -0.000008360 31 6 0.000025807 -0.000140001 -0.000087028 32 1 -0.000023924 0.000044620 -0.000028414 33 6 0.000065002 0.000123899 0.000109171 34 6 -0.000075111 -0.000080807 0.000236904 35 1 0.000081252 0.000115468 -0.000053339 36 1 -0.000116950 0.000021599 -0.000024876 37 1 0.000010623 -0.000062231 -0.000075440 38 6 0.000125199 -0.000029456 -0.000029945 39 1 -0.000025126 0.000067599 0.000066598 40 1 -0.000033753 0.000045583 0.000002550 41 6 -0.000036244 -0.000128729 0.000076342 42 1 0.000018650 -0.000010190 0.000015828 43 1 -0.000019235 0.000085749 -0.000082889 44 6 -0.000208733 0.000067851 -0.000081340 45 6 0.000222728 -0.000102720 0.000104906 46 1 -0.000026773 0.000038976 -0.000062125 47 6 0.000702485 0.000258971 -0.000172094 48 1 -0.000092787 -0.000431956 0.000189644 49 1 -0.000057238 -0.000081619 0.000011033 50 1 -0.000382756 0.000220490 0.000005482 51 6 -0.000052043 -0.000152806 0.000225181 52 1 -0.000026740 -0.000057520 -0.000024267 53 1 0.000050752 0.000011306 -0.000128212 54 17 -0.000100549 0.000169947 -0.000086105 55 7 -0.001333672 0.000443851 -0.000245321 56 1 0.001699765 -0.000397605 -0.000129186 57 1 -0.000054495 -0.000286935 0.000323167 58 1 -0.000218832 0.000172960 0.000089113 59 1 0.000251972 0.000218172 0.000032807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699765 RMS 0.000220123 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 = 0.16370 NET REACTION COORDINATE UP TO THIS POINT = 78.42075 # 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 2.795157 1.187391 -0.465012 2 6 0 1.702321 0.060899 -0.526430 3 6 0 1.653388 -0.888549 0.693702 4 6 0 1.537148 -0.075493 1.991150 5 6 0 2.672776 0.949072 2.098566 6 6 0 2.668912 1.889165 0.900839 7 1 0 0.764773 0.630112 -0.490366 8 1 0 0.596764 0.481516 2.001964 9 1 0 1.530867 -0.747970 2.857291 10 1 0 2.526971 1.521449 3.020028 11 1 0 3.643408 0.453925 2.207266 12 1 0 1.732458 2.465107 0.909446 13 6 0 2.491394 2.233565 -1.549230 14 1 0 3.134188 3.105527 -1.388737 15 1 0 2.696288 1.860387 -2.557228 16 1 0 1.448883 2.566243 -1.509802 17 6 0 4.233998 0.700611 -0.690664 18 1 0 4.339467 0.150576 -1.630324 19 1 0 4.884628 1.575317 -0.757010 20 1 0 4.620396 0.072015 0.111877 21 6 0 2.828122 -1.868131 0.816152 22 1 0 2.591156 -2.659423 1.533464 23 1 0 3.111462 -2.342589 -0.125863 24 1 0 3.715767 -1.365344 1.194717 25 6 0 1.690725 -0.712060 -1.835135 26 1 0 1.632077 -0.048356 -2.699527 27 1 0 2.583821 -1.328278 -1.964099 28 6 0 0.405082 -1.627746 -1.925476 29 1 0 -0.459812 -0.960787 -1.929033 30 1 0 0.429832 -2.219194 -2.841631 31 6 0 0.269149 -1.807898 0.564899 32 1 0 0.341136 -2.544864 1.370685 33 6 0 0.463620 -2.447402 -0.720961 34 6 0 0.855815 -3.857114 -0.823903 35 1 0 1.462310 -4.073214 -1.705696 36 1 0 1.299619 -4.256060 0.087719 37 1 0 -0.098854 -4.393829 -0.969545 38 6 0 -1.044857 -1.019787 0.715514 39 1 0 -1.083202 -0.632523 1.735354 40 1 0 -1.075336 -0.152060 0.052300 41 6 0 -2.287166 -1.890417 0.463971 42 1 0 -2.288313 -2.248195 -0.573356 43 1 0 -2.249985 -2.778191 1.107400 44 6 0 -3.555943 -1.111922 0.730247 45 6 0 -4.169729 -0.499554 -0.293232 46 1 0 -3.749092 -0.611344 -1.291675 47 6 0 -4.001917 -1.071280 2.162773 48 1 0 -4.353700 -2.059883 2.480677 49 1 0 -3.175026 -0.806596 2.828426 50 1 0 -4.805256 -0.357503 2.343807 51 6 0 -5.372978 0.370257 -0.226036 52 1 0 -6.094985 0.116808 -1.002600 53 1 0 -5.872851 0.349062 0.739103 54 17 0 -4.914112 2.097255 -0.533238 55 7 0 4.923069 4.832088 -0.617281 56 1 0 5.928716 4.669603 -0.652570 57 1 0 4.697282 5.429590 -1.403547 58 1 0 4.743784 5.374108 0.221120 59 1 0 3.477640 2.623494 0.981762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950187 0.1310281 0.1082288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.5640740954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000152 -0.000009 0.000030 Rot= 1.000000 0.000025 -0.000005 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) = -1298.98539793 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16550405D+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 0.000096765 -0.000670102 0.000062533 2 6 0.000511935 0.000043694 0.000057934 3 6 0.000231382 0.000058394 0.000130128 4 6 0.000008065 -0.000421848 0.000382182 5 6 0.000148564 -0.000233299 -0.000072120 6 6 0.000015456 0.000762253 -0.000018650 7 1 -0.000487116 0.000295572 -0.000033688 8 1 -0.000100767 0.000077377 0.000021420 9 1 0.000031830 0.000335165 -0.000423102 10 1 0.000023126 -0.000060739 -0.000012422 11 1 -0.000348005 0.000241591 -0.000044706 12 1 0.000487606 -0.000350789 0.000103453 13 6 0.000754756 0.000370977 -0.000062566 14 1 -0.000418063 -0.000350098 -0.000055060 15 1 -0.000072495 0.000023597 0.000070779 16 1 -0.000174157 0.000131929 0.000012731 17 6 -0.000704438 -0.000052306 -0.000118428 18 1 0.000053164 -0.000024218 -0.000036094 19 1 0.000463642 0.000440190 -0.000069662 20 1 -0.000042026 -0.000139942 0.000103657 21 6 0.000122255 0.000239936 0.000068900 22 1 -0.000099384 -0.000092381 0.000078999 23 1 0.000013931 -0.000135603 -0.000144395 24 1 -0.000189747 -0.000084703 -0.000034591 25 6 -0.000064859 0.000066542 -0.000038785 26 1 0.000004099 -0.000035304 0.000045025 27 1 0.000043750 -0.000053503 -0.000021875 28 6 -0.000101844 0.000123167 -0.000011342 29 1 0.000079623 -0.000064296 0.000003366 30 1 0.000027740 -0.000057710 0.000004320 31 6 0.000035882 0.000255276 0.000294515 32 1 0.000025379 -0.000039275 0.000026084 33 6 -0.000094884 -0.000084977 -0.000152828 34 6 -0.000206928 0.000285960 -0.000071188 35 1 0.000243224 -0.000099432 -0.000105683 36 1 0.000129823 -0.000123123 0.000237798 37 1 -0.000127847 -0.000137629 -0.000129003 38 6 -0.000193262 0.000157686 0.000035735 39 1 0.000021707 -0.000146022 -0.000169426 40 1 0.000005444 -0.000169345 0.000047902 41 6 0.000123257 0.000297838 -0.000092997 42 1 0.000029400 0.000040850 0.000013806 43 1 0.000081042 -0.000171371 0.000135262 44 6 0.000392618 -0.000199732 0.000320536 45 6 -0.000328573 0.000206930 -0.000259825 46 1 0.000059693 -0.000018368 0.000145794 47 6 -0.000941403 -0.000373058 0.000041333 48 1 0.000058645 0.000294650 -0.000274718 49 1 0.000530334 0.000291738 0.000247421 50 1 0.000348775 -0.000215847 -0.000058525 51 6 0.000018262 0.000239364 -0.000360038 52 1 0.000047847 0.000096618 0.000033646 53 1 -0.000057255 -0.000001773 0.000189785 54 17 -0.000203036 -0.000382758 -0.000020200 55 7 0.004476126 -0.001717049 0.000940450 56 1 -0.004393964 0.000953747 0.000138179 57 1 -0.000118540 0.000686575 -0.000887646 58 1 0.000146224 0.000003128 -0.000168449 59 1 -0.000422777 -0.000314143 -0.000045664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004476126 RMS 0.000555346 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 = 0.18099 NET REACTION COORDINATE UP TO THIS POINT = 78.60174 # 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 2.795223 1.186430 -0.464612 2 6 0 1.702588 0.061450 -0.525780 3 6 0 1.653615 -0.888646 0.694164 4 6 0 1.537545 -0.076778 1.991870 5 6 0 2.673005 0.947961 2.098570 6 6 0 2.668878 1.888782 0.901439 7 1 0 0.764048 0.632020 -0.490819 8 1 0 0.597179 0.480485 2.003197 9 1 0 1.532707 -0.748141 2.856802 10 1 0 2.527446 1.520023 3.020242 11 1 0 3.643176 0.454136 2.206975 12 1 0 1.732404 2.461451 0.910799 13 6 0 2.491445 2.234787 -1.547230 14 1 0 3.134457 3.104735 -1.386996 15 1 0 2.690583 1.861998 -2.556138 16 1 0 1.449850 2.570731 -1.504315 17 6 0 4.232865 0.701165 -0.691625 18 1 0 4.341490 0.160690 -1.636542 19 1 0 4.888180 1.575534 -0.746885 20 1 0 4.614986 0.062170 0.105125 21 6 0 2.826650 -1.870352 0.816439 22 1 0 2.585526 -2.661831 1.532910 23 1 0 3.110820 -2.345721 -0.125624 24 1 0 3.714259 -1.370200 1.197445 25 6 0 1.691089 -0.712108 -1.834432 26 1 0 1.633000 -0.048603 -2.698848 27 1 0 2.584024 -1.328990 -1.963337 28 6 0 0.405325 -1.627608 -1.925503 29 1 0 -0.459321 -0.960701 -1.929526 30 1 0 0.430813 -2.219724 -2.841334 31 6 0 0.269980 -1.807470 0.565530 32 1 0 0.341433 -2.545115 1.370895 33 6 0 0.463595 -2.447550 -0.720959 34 6 0 0.855488 -3.857541 -0.824171 35 1 0 1.465100 -4.074396 -1.704389 36 1 0 1.296624 -4.258114 0.088730 37 1 0 -0.098645 -4.394388 -0.973846 38 6 0 -1.044207 -1.019403 0.715844 39 1 0 -1.082387 -0.634730 1.735934 40 1 0 -1.073525 -0.151629 0.053543 41 6 0 -2.286009 -1.888726 0.463313 42 1 0 -2.287016 -2.244757 -0.574456 43 1 0 -2.247937 -2.778024 1.105710 44 6 0 -3.555317 -1.111432 0.730446 45 6 0 -4.169793 -0.498481 -0.293048 46 1 0 -3.746814 -0.609437 -1.290265 47 6 0 -4.001475 -1.072008 2.162693 48 1 0 -4.314864 -2.071093 2.490553 49 1 0 -3.180755 -0.764667 2.823792 50 1 0 -4.831277 -0.386163 2.336176 51 6 0 -5.374143 0.371359 -0.227567 52 1 0 -6.095870 0.118618 -1.004940 53 1 0 -5.874531 0.349496 0.737738 54 17 0 -4.914461 2.097173 -0.533359 55 7 0 4.924190 4.831286 -0.618042 56 1 0 5.922087 4.690316 -0.657226 57 1 0 4.681474 5.407888 -1.417432 58 1 0 4.743815 5.392224 0.207215 59 1 0 3.475400 2.623852 0.982288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949698 0.1310417 0.1082299 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.6611822305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000100 0.000049 -0.000145 Rot= 1.000000 0.000038 -0.000011 -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) = -1298.98538642 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16635937D+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 -0.000099943 0.000537787 0.000030725 2 6 -0.000307007 0.000000685 -0.000178147 3 6 -0.000026732 -0.000129723 -0.000052599 4 6 0.000152024 0.000455370 -0.000378300 5 6 -0.000132441 0.000211641 0.000043990 6 6 0.000154421 -0.000528653 -0.000053690 7 1 0.000294262 -0.000276276 0.000058955 8 1 -0.000052414 -0.000004038 0.000039844 9 1 -0.000046844 -0.000334507 0.000364450 10 1 -0.000000626 -0.000027405 0.000021185 11 1 0.000229053 -0.000157135 -0.000001319 12 1 -0.000389368 0.000275136 0.000000582 13 6 -0.000374986 -0.000233634 0.000010788 14 1 0.000315648 0.000204028 -0.000004846 15 1 0.000149863 0.000031615 -0.000116546 16 1 -0.000126009 -0.000026499 0.000046886 17 6 0.000753443 0.000169626 0.000031462 18 1 -0.000124705 -0.000021826 -0.000065153 19 1 -0.000460970 -0.000436250 0.000077180 20 1 0.000033977 0.000035809 -0.000005002 21 6 0.000010566 -0.000177976 0.000013407 22 1 0.000106862 0.000110359 -0.000115338 23 1 -0.000127800 0.000146758 0.000189687 24 1 0.000080077 0.000022234 0.000049756 25 6 0.000031656 -0.000038317 -0.000027577 26 1 -0.000002937 0.000012155 -0.000036527 27 1 -0.000038340 0.000085193 0.000047634 28 6 0.000092625 -0.000138777 0.000073059 29 1 -0.000049846 0.000002852 0.000006538 30 1 -0.000008014 0.000054252 0.000015634 31 6 -0.000184345 -0.000072393 -0.000198885 32 1 0.000024115 0.000063412 0.000001699 33 6 -0.000015108 0.000028072 0.000008757 34 6 0.000031766 -0.000021524 0.000033685 35 1 0.000017686 0.000134467 0.000142762 36 1 -0.000051497 0.000068213 -0.000074467 37 1 -0.000093262 -0.000036609 -0.000089951 38 6 0.000224257 -0.000087834 0.000032220 39 1 -0.000002350 0.000165664 0.000189323 40 1 -0.000023411 0.000174439 -0.000077859 41 6 -0.000019267 -0.000194816 0.000096415 42 1 -0.000016939 -0.000041108 -0.000072804 43 1 -0.000041475 0.000154769 -0.000126496 44 6 -0.000279004 0.000097895 -0.000187183 45 6 -0.000286481 -0.000011484 0.000169796 46 1 0.000001274 0.000018304 -0.000132286 47 6 0.000471291 0.000214599 0.001160479 48 1 0.000269188 0.001003265 -0.000114695 49 1 -0.001366732 -0.000645458 -0.000827070 50 1 0.000733582 -0.000614102 -0.000005169 51 6 0.000213581 -0.000273121 -0.000043305 52 1 0.000222178 0.000001362 0.000144930 53 1 -0.000005051 0.000024354 -0.000080719 54 17 -0.000130725 -0.000010249 -0.000061248 55 7 -0.004650993 0.001324252 -0.000275184 56 1 0.005049784 -0.000977095 -0.000356413 57 1 0.000077501 -0.000416795 0.000457725 58 1 -0.000363218 0.000022508 0.000187554 59 1 0.000158159 0.000082527 0.000011670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049784 RMS 0.000590172 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 = 0.17233 NET REACTION COORDINATE UP TO THIS POINT = 78.77406 # 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 2.795409 1.186802 -0.463548 2 6 0 1.703013 0.060602 -0.525917 3 6 0 1.654370 -0.889331 0.694113 4 6 0 1.538675 -0.077235 1.992077 5 6 0 2.674553 0.946715 2.099280 6 6 0 2.668955 1.887549 0.902839 7 1 0 0.764752 0.629562 -0.490036 8 1 0 0.598381 0.480252 2.004545 9 1 0 1.533106 -0.750911 2.856997 10 1 0 2.530646 1.517764 3.021895 11 1 0 3.644968 0.451887 2.205578 12 1 0 1.731420 2.460771 0.913277 13 6 0 2.492213 2.235024 -1.546392 14 1 0 3.139285 3.103198 -1.386622 15 1 0 2.692033 1.862917 -2.555797 16 1 0 1.451339 2.573929 -1.501915 17 6 0 4.234105 0.700350 -0.691349 18 1 0 4.342327 0.177075 -1.646485 19 1 0 4.889212 1.574199 -0.728324 20 1 0 4.611543 0.046115 0.095517 21 6 0 2.827282 -1.870607 0.817343 22 1 0 2.585535 -2.663821 1.530817 23 1 0 3.112771 -2.343036 -0.125047 24 1 0 3.713683 -1.371476 1.202477 25 6 0 1.691991 -0.712313 -1.834525 26 1 0 1.634630 -0.048932 -2.699064 27 1 0 2.585118 -1.328751 -1.962202 28 6 0 0.405911 -1.627237 -1.925337 29 1 0 -0.458512 -0.959846 -1.929434 30 1 0 0.431118 -2.218929 -2.841271 31 6 0 0.268254 -1.807242 0.565287 32 1 0 0.339747 -2.544574 1.370821 33 6 0 0.462942 -2.446917 -0.720890 34 6 0 0.855231 -3.856532 -0.825494 35 1 0 1.470214 -4.069991 -1.702055 36 1 0 1.291250 -4.260328 0.088062 37 1 0 -0.098573 -4.391939 -0.983728 38 6 0 -1.044462 -1.017922 0.716813 39 1 0 -1.082671 -0.633614 1.737505 40 1 0 -1.074042 -0.148968 0.055263 41 6 0 -2.286543 -1.887673 0.463148 42 1 0 -2.287082 -2.241857 -0.575336 43 1 0 -2.248497 -2.777705 1.103795 44 6 0 -3.556946 -1.111595 0.730943 45 6 0 -4.171992 -0.499473 -0.292932 46 1 0 -3.747607 -0.610715 -1.289848 47 6 0 -4.001863 -1.071532 2.163642 48 1 0 -4.291078 -2.074784 2.498840 49 1 0 -3.191097 -0.741235 2.822146 50 1 0 -4.848127 -0.405281 2.332347 51 6 0 -5.374108 0.370793 -0.229757 52 1 0 -6.091067 0.119262 -1.010182 53 1 0 -5.879325 0.349680 0.732560 54 17 0 -4.914415 2.097159 -0.533114 55 7 0 4.923307 4.832357 -0.618038 56 1 0 5.932663 4.697902 -0.677508 57 1 0 4.656838 5.373486 -1.435330 58 1 0 4.751523 5.419707 0.191370 59 1 0 3.474525 2.623620 0.983806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949592 0.1310078 0.1082155 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.4920423051 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000015 0.000022 -0.000288 Rot= 1.000000 0.000057 -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) = -1298.98536315 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16930677D+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 0.000212290 -0.000367934 -0.000102154 2 6 0.000292822 0.000094528 0.000054546 3 6 -0.000115787 0.000180668 0.000057162 4 6 -0.000118121 -0.000377313 0.000364139 5 6 0.000096334 -0.000173906 0.000080161 6 6 -0.000349297 0.000344790 -0.000108620 7 1 -0.000219531 0.000154474 -0.000005608 8 1 -0.000003987 -0.000018393 -0.000017348 9 1 0.000009175 0.000291524 -0.000259230 10 1 -0.000025379 -0.000036167 -0.000048508 11 1 -0.000014396 0.000025812 0.000000363 12 1 0.000175680 -0.000177202 -0.000023593 13 6 0.000297073 0.000317713 0.000095978 14 1 -0.000260234 -0.000154017 0.000066372 15 1 -0.000166726 -0.000049981 0.000112689 16 1 0.000140152 -0.000085458 -0.000076238 17 6 -0.000577675 -0.000148362 -0.000114175 18 1 0.000093995 0.000024355 0.000306401 19 1 0.000240724 0.000103862 -0.000090172 20 1 -0.000090062 0.000218791 -0.000216505 21 6 -0.000159310 -0.000082051 0.000005833 22 1 -0.000083556 -0.000147956 0.000123330 23 1 0.000116738 -0.000064110 -0.000130112 24 1 0.000064431 0.000060948 -0.000035599 25 6 -0.000010792 0.000001723 0.000060742 26 1 -0.000025044 0.000029644 -0.000026481 27 1 0.000042380 -0.000089308 -0.000056071 28 6 -0.000038542 0.000188601 -0.000068302 29 1 0.000016391 -0.000010256 -0.000028775 30 1 -0.000008443 -0.000056578 -0.000040703 31 6 0.000263931 -0.000046070 0.000032483 32 1 0.000015364 -0.000001751 0.000007492 33 6 0.000042946 0.000046298 0.000075537 34 6 -0.000256933 -0.000004539 0.000256964 35 1 0.000190812 0.000008328 -0.000246465 36 1 -0.000055738 0.000013437 0.000126441 37 1 0.000081939 -0.000057946 -0.000048968 38 6 -0.000169791 0.000114824 0.000014574 39 1 0.000033593 -0.000025174 -0.000062817 40 1 -0.000004015 -0.000115832 0.000049994 41 6 -0.000107257 0.000293389 -0.000004817 42 1 -0.000014019 -0.000031108 -0.000018016 43 1 0.000044123 -0.000032716 0.000036352 44 6 0.000008075 0.000138401 -0.000207446 45 6 0.000807818 -0.000391612 0.000235676 46 1 -0.000101751 -0.000010597 0.000024311 47 6 -0.000624153 -0.000126904 0.000194688 48 1 0.000039405 0.000631010 -0.000068135 49 1 -0.000112720 -0.000125842 -0.000139998 50 1 0.000647399 -0.000448067 0.000012875 51 6 -0.000126914 0.000303367 0.000062093 52 1 -0.000489910 -0.000138511 -0.000362671 53 1 -0.000031273 -0.000116554 0.000237781 54 17 0.000030422 0.000035279 -0.000051126 55 7 0.004479264 -0.000440805 -0.001454257 56 1 -0.004940860 0.000835965 0.000728089 57 1 0.000280003 -0.000258280 0.001264379 58 1 0.000322325 -0.000156639 -0.000560459 59 1 0.000216610 0.000110209 -0.000014073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004940860 RMS 0.000563621 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 = 0.16817 NET REACTION COORDINATE UP TO THIS POINT = 78.94224 # 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 2.795000 1.187311 -0.461023 2 6 0 1.703341 0.061451 -0.523785 3 6 0 1.654431 -0.890143 0.695186 4 6 0 1.539744 -0.080429 1.994492 5 6 0 2.676568 0.942916 2.101459 6 6 0 2.669939 1.886493 0.906658 7 1 0 0.764614 0.630150 -0.487530 8 1 0 0.599581 0.477464 2.008308 9 1 0 1.535168 -0.754271 2.858397 10 1 0 2.534615 1.512486 3.025210 11 1 0 3.646739 0.447322 2.205454 12 1 0 1.732681 2.458845 0.918756 13 6 0 2.490349 2.237690 -1.541000 14 1 0 3.135346 3.106018 -1.378678 15 1 0 2.689620 1.867907 -2.551125 16 1 0 1.449286 2.574277 -1.496145 17 6 0 4.232249 0.702958 -0.691792 18 1 0 4.341463 0.186400 -1.650209 19 1 0 4.889068 1.576901 -0.722003 20 1 0 4.609345 0.042791 0.090080 21 6 0 2.826843 -1.872682 0.817049 22 1 0 2.584046 -2.666626 1.529773 23 1 0 3.113377 -2.344245 -0.125581 24 1 0 3.713785 -1.374278 1.202753 25 6 0 1.692260 -0.710502 -1.833265 26 1 0 1.635063 -0.046195 -2.697149 27 1 0 2.585040 -1.327481 -1.961953 28 6 0 0.405812 -1.624729 -1.925056 29 1 0 -0.458335 -0.957096 -1.928117 30 1 0 0.430518 -2.215660 -2.841571 31 6 0 0.268720 -1.807347 0.565662 32 1 0 0.339877 -2.545703 1.370387 33 6 0 0.463103 -2.445728 -0.721218 34 6 0 0.856316 -3.854914 -0.826652 35 1 0 1.474456 -4.066063 -1.701757 36 1 0 1.288903 -4.259599 0.088020 37 1 0 -0.095753 -4.391046 -0.989582 38 6 0 -1.044540 -1.018340 0.717796 39 1 0 -1.082414 -0.634559 1.738530 40 1 0 -1.073931 -0.149394 0.056700 41 6 0 -2.286616 -1.887271 0.463772 42 1 0 -2.287242 -2.242374 -0.574495 43 1 0 -2.249060 -2.776986 1.105035 44 6 0 -3.556606 -1.110814 0.730348 45 6 0 -4.170003 -0.499578 -0.293960 46 1 0 -3.746239 -0.611815 -1.290795 47 6 0 -4.002842 -1.069931 2.162723 48 1 0 -4.310406 -2.066940 2.493851 49 1 0 -3.187821 -0.758044 2.822820 50 1 0 -4.834646 -0.389924 2.334683 51 6 0 -5.375509 0.369281 -0.232348 52 1 0 -6.092646 0.115368 -1.013684 53 1 0 -5.881410 0.346191 0.729973 54 17 0 -4.917527 2.096546 -0.533927 55 7 0 4.929288 4.830490 -0.628745 56 1 0 5.930958 4.702457 -0.684078 57 1 0 4.658833 5.363301 -1.448025 58 1 0 4.757919 5.428874 0.173097 59 1 0 3.476771 2.622130 0.988086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950093 0.1309382 0.1081795 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.5038403050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000048 0.000039 -0.000045 Rot= 1.000000 0.000021 -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) = -1298.98539326 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17021920D+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 -0.000124058 0.000187907 0.000125187 2 6 -0.000011187 -0.000115536 -0.000044708 3 6 0.000033761 -0.000064173 0.000007228 4 6 0.000012201 0.000218583 -0.000027458 5 6 -0.000016699 0.000020769 0.000038500 6 6 0.000265587 -0.000064383 0.000001068 7 1 -0.000077577 0.000057859 0.000007510 8 1 0.000065193 -0.000035192 0.000010318 9 1 -0.000019284 -0.000033294 0.000026199 10 1 -0.000048260 -0.000024071 0.000007606 11 1 0.000031918 0.000010797 -0.000013686 12 1 -0.000106064 0.000104207 0.000013175 13 6 0.000002190 -0.000051522 -0.000006579 14 1 0.000067940 0.000153063 -0.000003631 15 1 -0.000006623 -0.000025629 -0.000029860 16 1 -0.000197703 0.000071104 0.000012134 17 6 0.000502830 -0.000017735 -0.000011519 18 1 0.000034077 -0.000031340 0.000136251 19 1 -0.000176175 -0.000295906 -0.000111630 20 1 -0.000039566 0.000141154 -0.000089417 21 6 0.000068311 0.000019310 0.000131888 22 1 0.000019161 -0.000010953 0.000004759 23 1 -0.000029958 -0.000029664 -0.000107094 24 1 -0.000103002 -0.000042080 -0.000024981 25 6 -0.000010066 0.000007021 0.000033831 26 1 -0.000010566 0.000025762 -0.000016919 27 1 0.000001393 0.000009755 0.000008640 28 6 0.000008648 0.000024816 0.000066108 29 1 -0.000023569 -0.000002308 -0.000035190 30 1 0.000006372 -0.000027919 -0.000012948 31 6 -0.000094374 -0.000055474 0.000005260 32 1 0.000033266 0.000041969 -0.000022980 33 6 0.000000196 0.000137492 0.000024521 34 6 -0.000079176 0.000085369 0.000126905 35 1 0.000191008 -0.000028141 -0.000138452 36 1 0.000052952 -0.000028931 0.000096705 37 1 -0.000184024 -0.000140766 -0.000099445 38 6 0.000122545 0.000064152 -0.000024683 39 1 0.000007953 0.000032062 0.000039070 40 1 -0.000004312 0.000062065 -0.000038909 41 6 -0.000022023 -0.000084979 0.000002815 42 1 0.000046235 -0.000001923 0.000033411 43 1 0.000002788 -0.000023033 0.000005758 44 6 0.000238080 -0.000139643 0.000402820 45 6 -0.000770344 0.000434757 -0.000338618 46 1 0.000030147 0.000028360 -0.000063930 47 6 0.000232113 0.000031254 -0.000527945 48 1 -0.000240119 -0.000618132 0.000130599 49 1 0.000562214 0.000112552 0.000301685 50 1 -0.000538876 0.000474513 0.000047534 51 6 0.000173554 -0.000327168 -0.000147709 52 1 0.000202692 0.000136556 0.000177327 53 1 0.000081099 -0.000057178 0.000040203 54 17 -0.000118482 -0.000156372 -0.000085514 55 7 -0.002385195 0.000913216 0.001017548 56 1 0.002548963 -0.000496378 -0.000277859 57 1 0.000084839 0.000200331 -0.000324832 58 1 -0.000113001 -0.000629066 -0.000429924 59 1 -0.000179943 -0.000147859 -0.000026139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548963 RMS 0.000331247 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 = 0.16136 NET REACTION COORDINATE UP TO THIS POINT = 79.10360 # 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 2.794688 1.188004 -0.460474 2 6 0 1.703088 0.061474 -0.523132 3 6 0 1.654810 -0.890520 0.695470 4 6 0 1.540883 -0.080531 1.994963 5 6 0 2.677320 0.942531 2.102269 6 6 0 2.671012 1.885930 0.907740 7 1 0 0.764616 0.631172 -0.485930 8 1 0 0.600932 0.476604 2.010061 9 1 0 1.536742 -0.755045 2.858579 10 1 0 2.535172 1.511055 3.026627 11 1 0 3.647440 0.446629 2.206504 12 1 0 1.734234 2.460204 0.921312 13 6 0 2.488261 2.239564 -1.538778 14 1 0 3.131413 3.109336 -1.374120 15 1 0 2.686686 1.872239 -2.549733 16 1 0 1.446392 2.575785 -1.492491 17 6 0 4.232820 0.702483 -0.692054 18 1 0 4.339855 0.174965 -1.644200 19 1 0 4.887589 1.575597 -0.735413 20 1 0 4.612287 0.052259 0.095893 21 6 0 2.826880 -1.873473 0.816746 22 1 0 2.584843 -2.666587 1.530611 23 1 0 3.111012 -2.346598 -0.126287 24 1 0 3.714338 -1.375404 1.200425 25 6 0 1.691758 -0.709554 -1.832908 26 1 0 1.633962 -0.043928 -2.695850 27 1 0 2.584888 -1.325779 -1.962388 28 6 0 0.405979 -1.624374 -1.924860 29 1 0 -0.458743 -0.957283 -1.928758 30 1 0 0.431534 -2.215334 -2.841401 31 6 0 0.268246 -1.807399 0.565743 32 1 0 0.339789 -2.545927 1.370157 33 6 0 0.463347 -2.445324 -0.721115 34 6 0 0.856822 -3.854779 -0.826779 35 1 0 1.473891 -4.066815 -1.703115 36 1 0 1.291786 -4.258878 0.087431 37 1 0 -0.095924 -4.391387 -0.987544 38 6 0 -1.044426 -1.017968 0.717606 39 1 0 -1.082429 -0.633420 1.738042 40 1 0 -1.074127 -0.149671 0.055441 41 6 0 -2.286770 -1.887789 0.464384 42 1 0 -2.286475 -2.244788 -0.573202 43 1 0 -2.249733 -2.776601 1.107100 44 6 0 -3.556448 -1.110120 0.729851 45 6 0 -4.172589 -0.500313 -0.295772 46 1 0 -3.748369 -0.612841 -1.292633 47 6 0 -4.003143 -1.068581 2.162070 48 1 0 -4.355489 -2.056297 2.479597 49 1 0 -3.174029 -0.801655 2.826197 50 1 0 -4.805387 -0.353976 2.342142 51 6 0 -5.375353 0.368308 -0.231431 52 1 0 -6.094281 0.116661 -1.009625 53 1 0 -5.877629 0.344522 0.732863 54 17 0 -4.917735 2.095670 -0.534687 55 7 0 4.930314 4.831416 -0.632351 56 1 0 5.939419 4.695098 -0.689945 57 1 0 4.667377 5.381002 -1.444497 58 1 0 4.755865 5.410123 0.179109 59 1 0 3.477037 2.620695 0.989448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950188 0.1309140 0.1081634 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.3824502949 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000051 -0.000010 0.000127 Rot= 1.000000 -0.000026 -0.000006 0.000026 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98538664 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16684668D+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 0.000211088 -0.000231176 0.000026630 2 6 -0.000021415 0.000203742 0.000094417 3 6 -0.000045717 0.000127039 0.000037814 4 6 0.000056838 -0.000403067 0.000097510 5 6 0.000200531 -0.000186061 0.000107352 6 6 -0.000583445 0.000020558 0.000068715 7 1 0.000044980 -0.000161706 -0.000017954 8 1 -0.000244909 0.000158973 -0.000060896 9 1 -0.000001119 0.000044779 -0.000029021 10 1 -0.000032981 0.000073953 -0.000047205 11 1 -0.000010563 0.000033527 -0.000036410 12 1 0.000126877 -0.000188048 -0.000084491 13 6 -0.000300485 0.000377388 0.000256656 14 1 0.000106294 -0.000086827 -0.000221970 15 1 0.000119185 -0.000033913 -0.000122863 16 1 0.000159283 -0.000202924 0.000008258 17 6 -0.000763803 -0.000024177 -0.000128092 18 1 -0.000059428 -0.000142982 -0.000141730 19 1 0.000375007 0.000468599 0.000012219 20 1 0.000183590 -0.000174754 0.000299583 21 6 -0.000149123 -0.000177599 -0.000248431 22 1 -0.000018448 -0.000017403 0.000024058 23 1 -0.000008562 0.000111688 0.000134279 24 1 0.000168837 0.000119627 0.000012219 25 6 -0.000016080 0.000177683 -0.000014997 26 1 -0.000010039 -0.000071841 -0.000022929 27 1 0.000000410 -0.000015414 -0.000003904 28 6 -0.000080007 0.000062802 -0.000111235 29 1 0.000044451 -0.000047231 0.000011601 30 1 -0.000007706 -0.000021748 0.000023635 31 6 0.000178734 -0.000023993 0.000030316 32 1 -0.000023742 0.000022177 0.000044525 33 6 -0.000020058 -0.000118063 -0.000034496 34 6 -0.000026844 -0.000061303 0.000008820 35 1 -0.000046263 0.000108156 0.000136924 36 1 -0.000106300 0.000037889 -0.000057464 37 1 0.000096510 0.000003916 -0.000030309 38 6 -0.000156663 -0.000081557 -0.000118170 39 1 0.000011675 0.000074487 0.000033564 40 1 -0.000006617 -0.000028237 0.000047263 41 6 -0.000060000 0.000126456 0.000001355 42 1 -0.000023620 0.000042921 0.000001133 43 1 0.000017134 0.000049441 0.000011117 44 6 -0.000556442 0.000367611 -0.000967427 45 6 0.001477294 -0.000841132 0.000768101 46 1 -0.000113662 -0.000000254 0.000048942 47 6 0.000171247 0.000248097 0.000075502 48 1 0.000062632 -0.000055074 0.000043111 49 1 -0.000255447 -0.000113598 -0.000016426 50 1 0.000102603 -0.000038150 -0.000010241 51 6 -0.000128644 0.000452240 0.000662337 52 1 -0.000527902 -0.000212576 -0.000522434 53 1 -0.000028695 0.000072193 -0.000048395 54 17 -0.000074941 -0.000086769 -0.000027142 55 7 0.004749159 -0.001805018 -0.003128639 56 1 -0.004923240 0.000876747 0.000769436 57 1 0.000215055 -0.000248508 0.000735489 58 1 0.000071720 0.001157525 0.001627596 59 1 0.000481773 0.000280890 -0.000007201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923240 RMS 0.000653308 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 = 0.18075 NET REACTION COORDINATE UP TO THIS POINT = 79.28436 # 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 2.794942 1.188230 -0.460934 2 6 0 1.703033 0.061895 -0.523381 3 6 0 1.654600 -0.890083 0.695340 4 6 0 1.540077 -0.080387 1.994621 5 6 0 2.676551 0.943465 2.101985 6 6 0 2.670586 1.886787 0.906944 7 1 0 0.764437 0.629779 -0.486781 8 1 0 0.599583 0.477944 2.008217 9 1 0 1.535694 -0.754440 2.858604 10 1 0 2.532868 1.513765 3.025143 11 1 0 3.646632 0.448396 2.207184 12 1 0 1.734505 2.460644 0.918554 13 6 0 2.488964 2.238621 -1.541243 14 1 0 3.134006 3.108500 -1.382159 15 1 0 2.689493 1.868076 -2.551480 16 1 0 1.447021 2.572833 -1.496307 17 6 0 4.232351 0.702819 -0.691770 18 1 0 4.336492 0.159095 -1.635822 19 1 0 4.886976 1.576988 -0.751469 20 1 0 4.616871 0.065747 0.105844 21 6 0 2.827856 -1.871625 0.815790 22 1 0 2.588764 -2.664127 1.531250 23 1 0 3.110782 -2.344510 -0.126909 24 1 0 3.716197 -1.371296 1.196060 25 6 0 1.691439 -0.709637 -1.833135 26 1 0 1.633149 -0.045502 -2.696954 27 1 0 2.584413 -1.326020 -1.962400 28 6 0 0.405618 -1.625299 -1.925015 29 1 0 -0.459171 -0.958648 -1.929203 30 1 0 0.431694 -2.216822 -2.841073 31 6 0 0.268465 -1.807197 0.565857 32 1 0 0.339324 -2.545147 1.370923 33 6 0 0.462962 -2.445974 -0.720998 34 6 0 0.856814 -3.854933 -0.825734 35 1 0 1.469183 -4.067699 -1.703700 36 1 0 1.295942 -4.256823 0.087048 37 1 0 -0.095789 -4.392683 -0.979447 38 6 0 -1.045060 -1.018395 0.716321 39 1 0 -1.083430 -0.631001 1.736079 40 1 0 -1.074920 -0.151126 0.052994 41 6 0 -2.287153 -1.888381 0.464070 42 1 0 -2.287555 -2.245899 -0.573176 43 1 0 -2.250060 -2.776548 1.107837 44 6 0 -3.556388 -1.110373 0.729480 45 6 0 -4.169376 -0.499526 -0.294278 46 1 0 -3.749016 -0.612621 -1.292460 47 6 0 -4.002582 -1.068401 2.162214 48 1 0 -4.382255 -2.051224 2.470706 49 1 0 -3.167650 -0.831988 2.831007 50 1 0 -4.786209 -0.332113 2.347474 51 6 0 -5.375288 0.368782 -0.229686 52 1 0 -6.096237 0.113382 -1.007799 53 1 0 -5.876688 0.346716 0.734556 54 17 0 -4.918637 2.095315 -0.534901 55 7 0 4.930543 4.830193 -0.632470 56 1 0 5.929292 4.683155 -0.670009 57 1 0 4.692926 5.414860 -1.424981 58 1 0 4.752813 5.387243 0.200452 59 1 0 3.479928 2.620644 0.988491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950723 0.1309103 0.1081662 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.4275293464 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000076 -0.000012 0.000231 Rot= 1.000000 -0.000037 0.000025 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) = -1298.98539554 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16321762D+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 -0.000044942 0.000153826 -0.000170719 2 6 0.000196486 -0.000232790 -0.000066047 3 6 -0.000019956 0.000061253 -0.000028309 4 6 -0.000232040 0.000335824 0.000047584 5 6 -0.000275741 0.000069527 0.000043298 6 6 0.000821332 0.000174214 -0.000074789 7 1 -0.000304812 0.000296532 0.000043416 8 1 0.000310935 -0.000253072 0.000041638 9 1 -0.000053660 0.000079880 -0.000055467 10 1 0.000025179 -0.000094383 -0.000020584 11 1 0.000123229 -0.000046827 0.000027948 12 1 -0.000149004 0.000209874 0.000086422 13 6 0.000446963 -0.000143774 -0.000309617 14 1 -0.000241073 -0.000138283 0.000169425 15 1 -0.000206760 0.000024949 0.000271757 16 1 -0.000078771 0.000128998 -0.000060903 17 6 0.000416039 -0.000171603 0.000057356 18 1 0.000002439 0.000195665 0.000192201 19 1 -0.000302086 -0.000314233 0.000021023 20 1 -0.000005100 0.000135106 -0.000186905 21 6 0.000075841 0.000217211 0.000159679 22 1 -0.000028454 -0.000034681 0.000033726 23 1 0.000054017 -0.000175728 -0.000243647 24 1 -0.000189335 -0.000064793 -0.000031757 25 6 -0.000086664 -0.000121446 0.000078209 26 1 0.000004949 0.000094195 -0.000034394 27 1 0.000024824 -0.000040899 -0.000023884 28 6 0.000078429 -0.000001501 0.000090399 29 1 -0.000055187 0.000042315 -0.000012529 30 1 -0.000007389 0.000003147 -0.000049513 31 6 0.000014729 -0.000064150 -0.000084940 32 1 0.000052676 -0.000005290 -0.000001140 33 6 0.000082502 0.000240788 0.000132459 34 6 -0.000218308 0.000100776 0.000410280 35 1 0.000376749 -0.000115838 -0.000451847 36 1 0.000045432 -0.000020105 0.000173708 37 1 -0.000226981 -0.000150128 -0.000155134 38 6 0.000015218 0.000175548 0.000130309 39 1 -0.000001888 -0.000109169 -0.000143850 40 1 -0.000002518 0.000024580 -0.000044454 41 6 0.000013242 -0.000134362 0.000191531 42 1 0.000024593 -0.000043109 -0.000066651 43 1 0.000023208 0.000042865 -0.000068198 44 6 0.000992762 -0.000332298 0.001008088 45 6 -0.001434525 0.000765163 -0.000941025 46 1 0.000163736 -0.000001425 0.000026747 47 6 -0.000972043 -0.000363740 0.000612219 48 1 0.000336078 0.001206516 -0.000282829 49 1 -0.000361382 0.000009571 -0.000346497 50 1 0.000859473 -0.000928943 -0.000102455 51 6 0.000161764 -0.000391698 -0.000501567 52 1 0.000475179 0.000187061 0.000421997 53 1 -0.000109565 -0.000111535 0.000275381 54 17 -0.000128803 0.000021447 -0.000169668 55 7 -0.003398210 0.001776483 0.003846757 56 1 0.003600534 -0.000732673 -0.000463125 57 1 -0.000229592 0.000572064 -0.000986968 58 1 0.000136383 -0.001670849 -0.002375300 59 1 -0.000590127 -0.000336055 -0.000038847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846757 RMS 0.000624577 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 = 0.17321 NET REACTION COORDINATE UP TO THIS POINT = 79.45756 # 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 2.794940 1.187998 -0.462234 2 6 0 1.702448 0.062069 -0.523818 3 6 0 1.654188 -0.889141 0.694482 4 6 0 1.539929 -0.079313 1.993788 5 6 0 2.676337 0.943979 2.101280 6 6 0 2.671612 1.886973 0.905770 7 1 0 0.764101 0.632636 -0.487012 8 1 0 0.599805 0.477370 2.007194 9 1 0 1.535285 -0.752964 2.858016 10 1 0 2.532903 1.514564 3.024196 11 1 0 3.646429 0.448393 2.207569 12 1 0 1.735960 2.463337 0.918143 13 6 0 2.489212 2.236309 -1.543767 14 1 0 3.129809 3.108562 -1.383645 15 1 0 2.692316 1.864730 -2.552259 16 1 0 1.445991 2.567565 -1.502319 17 6 0 4.232705 0.702251 -0.691512 18 1 0 4.333753 0.148297 -1.629813 19 1 0 4.883637 1.577489 -0.764181 20 1 0 4.622490 0.076860 0.113432 21 6 0 2.827398 -1.870797 0.814136 22 1 0 2.589422 -2.661545 1.532243 23 1 0 3.108056 -2.347130 -0.128571 24 1 0 3.716229 -1.369648 1.190839 25 6 0 1.690676 -0.709684 -1.833334 26 1 0 1.632359 -0.044938 -2.696909 27 1 0 2.583534 -1.326244 -1.963115 28 6 0 0.405071 -1.625088 -1.924719 29 1 0 -0.459844 -0.958256 -1.927662 30 1 0 0.430173 -2.216034 -2.841238 31 6 0 0.269685 -1.807007 0.565923 32 1 0 0.341126 -2.545171 1.370877 33 6 0 0.463795 -2.445692 -0.720822 34 6 0 0.856144 -3.855595 -0.825035 35 1 0 1.462865 -4.072716 -1.707625 36 1 0 1.301318 -4.254601 0.086486 37 1 0 -0.098689 -4.393166 -0.970055 38 6 0 -1.043833 -1.018149 0.716948 39 1 0 -1.082071 -0.631947 1.736411 40 1 0 -1.073889 -0.151017 0.053376 41 6 0 -2.285739 -1.888162 0.465993 42 1 0 -2.286839 -2.247149 -0.570931 43 1 0 -2.248785 -2.775186 1.110723 44 6 0 -3.554089 -1.109443 0.731144 45 6 0 -4.171245 -0.500165 -0.294398 46 1 0 -3.746179 -0.612179 -1.290639 47 6 0 -4.003633 -1.068261 2.162606 48 1 0 -4.401162 -2.043774 2.464028 49 1 0 -3.165808 -0.847379 2.833926 50 1 0 -4.773353 -0.320006 2.348594 51 6 0 -5.375623 0.367704 -0.229328 52 1 0 -6.094760 0.113648 -1.006711 53 1 0 -5.877478 0.345449 0.735236 54 17 0 -4.919784 2.095061 -0.535826 55 7 0 4.931183 4.831412 -0.630604 56 1 0 5.935069 4.666202 -0.660627 57 1 0 4.715100 5.457672 -1.404422 58 1 0 4.744944 5.346820 0.220993 59 1 0 3.478430 2.620105 0.987739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951201 0.1308890 0.1081573 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.4811495490 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000071 -0.000052 0.000238 Rot= 1.000000 -0.000038 0.000017 0.000031 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) = -1298.98537307 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17004661D+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 0.000073431 -0.000078244 0.000376972 2 6 -0.000179630 0.000378736 -0.000099056 3 6 0.000065582 -0.000247186 0.000211295 4 6 0.000261356 -0.000166096 0.000025314 5 6 0.000040776 0.000101394 0.000002384 6 6 -0.001003015 -0.000209192 -0.000146737 7 1 0.000229959 -0.000263939 -0.000029825 8 1 -0.000256849 0.000254471 0.000039531 9 1 -0.000002725 -0.000007673 -0.000057747 10 1 -0.000021573 -0.000034612 0.000012840 11 1 -0.000066434 0.000022823 -0.000034235 12 1 0.000176676 -0.000275600 -0.000015985 13 6 -0.000161627 0.000002391 0.000046891 14 1 0.000175969 0.000157931 0.000023897 15 1 0.000030798 -0.000011206 -0.000192312 16 1 -0.000035406 0.000056819 0.000001542 17 6 0.000135957 -0.000272499 0.000136841 18 1 0.000229228 0.000090421 0.000247857 19 1 0.000025831 -0.000082570 -0.000032722 20 1 -0.000220933 0.000160127 -0.000508069 21 6 0.000071211 -0.000153112 -0.000199928 22 1 0.000033305 0.000069121 -0.000043594 23 1 -0.000085014 0.000162450 0.000257345 24 1 0.000107924 0.000004379 0.000029171 25 6 -0.000078000 0.000108675 -0.000096223 26 1 -0.000011971 -0.000042738 0.000011429 27 1 -0.000001267 0.000024490 0.000020408 28 6 -0.000079863 0.000037252 0.000028517 29 1 0.000047933 -0.000043293 -0.000021379 30 1 -0.000000010 -0.000017546 0.000019822 31 6 -0.000043831 0.000028155 0.000034110 32 1 0.000029935 0.000067754 -0.000016385 33 6 -0.000131408 -0.000229231 -0.000168929 34 6 0.000004291 -0.000052374 -0.000204053 35 1 -0.000142544 0.000183143 0.000357180 36 1 -0.000065899 -0.000035924 -0.000016511 37 1 0.000114797 0.000049314 -0.000060174 38 6 0.000073126 -0.000108521 -0.000255057 39 1 0.000029866 0.000170021 0.000255029 40 1 -0.000012647 0.000005588 0.000040786 41 6 -0.000100445 0.000030423 -0.000207572 42 1 0.000031687 0.000005282 0.000026022 43 1 0.000023115 -0.000144081 0.000067546 44 6 -0.001049246 0.000627114 -0.001078112 45 6 0.001361012 -0.000628511 0.001193809 46 1 -0.000215558 0.000030363 -0.000199229 47 6 0.000644660 0.000511597 0.000320167 48 1 0.000075676 -0.000043866 0.000222602 49 1 -0.000691081 -0.000276711 -0.000398685 50 1 -0.000011985 -0.000182125 0.000085830 51 6 0.000325713 0.000259477 0.000437337 52 1 -0.000508440 -0.000164918 -0.000458229 53 1 0.000058344 -0.000061873 -0.000014358 54 17 -0.000107078 -0.000121921 -0.000043666 55 7 0.002388297 0.000580376 -0.003813305 56 1 -0.003136269 0.000782646 0.000002279 57 1 0.000925935 -0.002342702 0.002893111 58 1 -0.000105749 0.000891813 0.000979193 59 1 0.000734105 0.000443717 0.000005020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813305 RMS 0.000585650 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 = 0.17047 NET REACTION COORDINATE UP TO THIS POINT = 79.62803 # 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 2.795709 1.187826 -0.462460 2 6 0 1.702598 0.062500 -0.524213 3 6 0 1.654341 -0.888815 0.694433 4 6 0 1.539982 -0.078394 1.993439 5 6 0 2.676346 0.945144 2.100593 6 6 0 2.671317 1.887682 0.904850 7 1 0 0.764355 0.632430 -0.487368 8 1 0 0.599829 0.478972 2.006860 9 1 0 1.535306 -0.751949 2.857737 10 1 0 2.532792 1.515614 3.023572 11 1 0 3.646474 0.449725 2.206541 12 1 0 1.735191 2.462512 0.916516 13 6 0 2.490644 2.236779 -1.544042 14 1 0 3.134065 3.107116 -1.383895 15 1 0 2.691030 1.865325 -2.553297 16 1 0 1.448483 2.571198 -1.500319 17 6 0 4.233612 0.701756 -0.691607 18 1 0 4.338223 0.157805 -1.634977 19 1 0 4.886829 1.576092 -0.752348 20 1 0 4.618726 0.066563 0.106794 21 6 0 2.827691 -1.870189 0.814340 22 1 0 2.588792 -2.662506 1.530256 23 1 0 3.110168 -2.344087 -0.128572 24 1 0 3.715839 -1.369834 1.194148 25 6 0 1.690216 -0.709325 -1.833716 26 1 0 1.631935 -0.044909 -2.697437 27 1 0 2.583002 -1.326039 -1.963462 28 6 0 0.404276 -1.624413 -1.924771 29 1 0 -0.460404 -0.957433 -1.927854 30 1 0 0.429264 -2.215545 -2.841207 31 6 0 0.269253 -1.806617 0.566046 32 1 0 0.340948 -2.544745 1.370931 33 6 0 0.462955 -2.445186 -0.720917 34 6 0 0.855558 -3.854783 -0.825899 35 1 0 1.466264 -4.069379 -1.705718 36 1 0 1.296278 -4.256261 0.086472 37 1 0 -0.098262 -4.391661 -0.977461 38 6 0 -1.044210 -1.017962 0.717738 39 1 0 -1.082019 -0.631905 1.737608 40 1 0 -1.074572 -0.150358 0.054750 41 6 0 -2.286173 -1.888189 0.466403 42 1 0 -2.286898 -2.246328 -0.570771 43 1 0 -2.248813 -2.775898 1.110405 44 6 0 -3.555134 -1.110074 0.731647 45 6 0 -4.170549 -0.500503 -0.293277 46 1 0 -3.747541 -0.613004 -1.290479 47 6 0 -4.003427 -1.068176 2.163535 48 1 0 -4.379474 -2.049600 2.472905 49 1 0 -3.170550 -0.826060 2.831901 50 1 0 -4.788528 -0.335794 2.346812 51 6 0 -5.375858 0.366987 -0.228518 52 1 0 -6.096366 0.111604 -1.005555 53 1 0 -5.876782 0.345142 0.736413 54 17 0 -4.921066 2.094376 -0.536877 55 7 0 4.934947 4.827915 -0.625760 56 1 0 5.937564 4.677297 -0.667698 57 1 0 4.697067 5.414011 -1.418899 58 1 0 4.757217 5.378704 0.205890 59 1 0 3.478902 2.621537 0.986322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2952485 0.1308399 0.1081457 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.4351373248 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000017 0.000052 -0.000181 Rot= 1.000000 0.000070 -0.000021 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) = -1298.98543715 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16380971D+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 0.000002041 0.000014934 0.000041895 2 6 0.000001819 0.000097648 -0.000110334 3 6 0.000017604 -0.000024476 0.000112647 4 6 0.000090625 -0.000065040 0.000029228 5 6 0.000019360 0.000014750 0.000012885 6 6 -0.000176764 -0.000049446 -0.000032502 7 1 0.000054926 -0.000039676 0.000004961 8 1 -0.000087132 0.000068765 0.000012432 9 1 -0.000008436 0.000019065 -0.000030294 10 1 -0.000002224 -0.000019724 -0.000007903 11 1 -0.000017426 0.000016759 -0.000003772 12 1 0.000035696 -0.000060938 -0.000013269 13 6 -0.000026738 0.000013649 0.000084535 14 1 0.000034066 0.000031289 0.000020520 15 1 0.000011048 -0.000015954 -0.000065713 16 1 0.000001957 0.000027627 -0.000022683 17 6 -0.000077661 -0.000026011 0.000024186 18 1 0.000036387 -0.000025524 -0.000007170 19 1 0.000000755 0.000019874 0.000008177 20 1 -0.000026629 -0.000002152 -0.000063186 21 6 0.000036994 -0.000075374 0.000032681 22 1 0.000002574 0.000015668 -0.000006768 23 1 -0.000022804 0.000019673 0.000026343 24 1 -0.000003742 -0.000007261 0.000000983 25 6 -0.000011793 0.000015836 -0.000022845 26 1 -0.000013743 0.000013031 -0.000018242 27 1 -0.000006668 0.000013215 0.000003306 28 6 0.000014929 -0.000011052 0.000025495 29 1 -0.000003648 -0.000010249 -0.000004138 30 1 -0.000008594 0.000002422 0.000017947 31 6 0.000007817 -0.000004534 -0.000038010 32 1 0.000040646 0.000033911 -0.000009575 33 6 -0.000079735 -0.000034864 -0.000028988 34 6 -0.000034726 0.000052200 0.000001454 35 1 0.000050662 0.000066698 0.000047313 36 1 -0.000007400 -0.000027772 0.000077357 37 1 -0.000054062 -0.000059729 -0.000090690 38 6 0.000008398 0.000009023 -0.000072228 39 1 0.000016552 0.000051318 0.000067239 40 1 -0.000010823 -0.000016023 0.000014484 41 6 -0.000013139 0.000024109 -0.000056398 42 1 0.000010719 -0.000007020 0.000004836 43 1 0.000021287 -0.000049825 0.000028277 44 6 -0.000236490 0.000162761 -0.000171746 45 6 0.000158670 -0.000007120 0.000155500 46 1 -0.000063210 0.000016824 -0.000033686 47 6 0.000201736 0.000147754 0.000001378 48 1 -0.000015615 -0.000120528 0.000104552 49 1 -0.000046566 -0.000053914 -0.000024990 50 1 -0.000065554 -0.000031296 0.000010199 51 6 0.000132975 0.000086196 -0.000008997 52 1 -0.000027812 -0.000030512 -0.000032500 53 1 0.000010311 -0.000005322 0.000025649 54 17 -0.000131427 -0.000216479 -0.000028027 55 7 0.000742399 -0.000578305 -0.000842581 56 1 -0.000471454 0.000066398 0.000082009 57 1 -0.000017485 -0.000045221 0.000138213 58 1 -0.000153987 0.000497873 0.000645188 59 1 0.000160536 0.000102070 -0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842581 RMS 0.000133582 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 = 0.16204 NET REACTION COORDINATE UP TO THIS POINT = 79.79007 # 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 2.796260 1.189094 -0.461434 2 6 0 1.703280 0.063880 -0.523713 3 6 0 1.654948 -0.888180 0.694834 4 6 0 1.541357 -0.078373 1.994195 5 6 0 2.678115 0.944859 2.101699 6 6 0 2.673010 1.888047 0.906443 7 1 0 0.765357 0.633858 -0.486130 8 1 0 0.601358 0.479508 2.008061 9 1 0 1.536827 -0.752134 2.858098 10 1 0 2.534864 1.514781 3.024994 11 1 0 3.648070 0.449200 2.207330 12 1 0 1.737006 2.462796 0.918397 13 6 0 2.491190 2.239457 -1.541607 14 1 0 3.135845 3.108807 -1.380793 15 1 0 2.690235 1.868911 -2.551579 16 1 0 1.449572 2.575317 -1.496903 17 6 0 4.233538 0.702578 -0.691802 18 1 0 4.338243 0.163484 -1.638111 19 1 0 4.887783 1.576645 -0.746885 20 1 0 4.617187 0.062301 0.103201 21 6 0 2.827593 -1.870763 0.814646 22 1 0 2.587667 -2.663327 1.529887 23 1 0 3.110372 -2.344139 -0.128354 24 1 0 3.715787 -1.371359 1.195432 25 6 0 1.690099 -0.707384 -1.833530 26 1 0 1.631557 -0.042529 -2.696998 27 1 0 2.582693 -1.324236 -1.963874 28 6 0 0.403877 -1.622170 -1.924397 29 1 0 -0.460675 -0.954959 -1.927265 30 1 0 0.428368 -2.213014 -2.840996 31 6 0 0.268716 -1.804897 0.565989 32 1 0 0.340236 -2.543088 1.370791 33 6 0 0.462159 -2.443318 -0.720900 34 6 0 0.854375 -3.852950 -0.825957 35 1 0 1.465607 -4.066803 -1.705264 36 1 0 1.293954 -4.255295 0.086583 37 1 0 -0.099384 -4.389518 -0.978834 38 6 0 -1.044606 -1.015916 0.717392 39 1 0 -1.082155 -0.629385 1.737285 40 1 0 -1.074902 -0.148578 0.054260 41 6 0 -2.286524 -1.886462 0.465767 42 1 0 -2.287033 -2.243898 -0.571605 43 1 0 -2.248299 -2.774986 1.109108 44 6 0 -3.556295 -1.109500 0.732121 45 6 0 -4.173765 -0.501529 -0.292571 46 1 0 -3.753194 -0.615129 -1.290706 47 6 0 -4.000364 -1.066927 2.165433 48 1 0 -4.356636 -2.053466 2.483526 49 1 0 -3.169815 -0.804538 2.829387 50 1 0 -4.799254 -0.348837 2.346675 51 6 0 -5.379459 0.365087 -0.227448 52 1 0 -6.101118 0.107565 -1.002899 53 1 0 -5.878724 0.344563 0.738449 54 17 0 -4.926122 2.091095 -0.539912 55 7 0 4.946133 4.819453 -0.628380 56 1 0 5.947936 4.668283 -0.676067 57 1 0 4.701373 5.398027 -1.425631 58 1 0 4.775938 5.381890 0.199109 59 1 0 3.481258 2.621741 0.987940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956119 0.1306711 0.1080907 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.2991175586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000234 0.000093 0.000037 Rot= 1.000000 0.000105 -0.000015 0.000069 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) = -1298.98544404 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16350934D+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 0.000048579 -0.000019430 0.000054427 2 6 0.000007847 -0.000011707 0.000052059 3 6 0.000021288 -0.000002303 -0.000023580 4 6 0.000017145 0.000098991 -0.000031863 5 6 -0.000038039 -0.000010294 -0.000064168 6 6 0.000004745 -0.000005315 -0.000014898 7 1 -0.000093339 0.000007844 0.000008542 8 1 -0.000028357 0.000014892 0.000029017 9 1 -0.000035061 -0.000057731 0.000054096 10 1 -0.000018880 0.000006178 0.000018217 11 1 0.000030403 -0.000012827 -0.000027214 12 1 -0.000015449 0.000026466 0.000055547 13 6 0.000019811 0.000007322 -0.000023150 14 1 0.000016335 -0.000020138 -0.000007095 15 1 0.000015806 0.000009351 -0.000001207 16 1 -0.000030078 -0.000000032 0.000019630 17 6 0.000079843 -0.000027167 -0.000067504 18 1 0.000032758 0.000042418 0.000052009 19 1 -0.000009363 -0.000053695 -0.000035346 20 1 -0.000032988 0.000015367 -0.000026241 21 6 -0.000077536 0.000028432 -0.000014644 22 1 -0.000013485 -0.000000963 0.000003217 23 1 -0.000024646 0.000000255 -0.000022758 24 1 0.000034498 0.000025574 0.000022494 25 6 -0.000003070 0.000037012 -0.000031941 26 1 -0.000005057 -0.000017552 0.000021170 27 1 0.000000513 0.000003977 -0.000000619 28 6 -0.000014774 0.000040875 -0.000072086 29 1 0.000021338 -0.000021718 0.000001303 30 1 0.000009938 -0.000010859 -0.000005941 31 6 0.000039407 0.000022892 0.000033345 32 1 -0.000000045 0.000022343 0.000008741 33 6 0.000001302 -0.000031478 0.000063800 34 6 -0.000138337 0.000066440 0.000058776 35 1 0.000164098 -0.000021853 -0.000081805 36 1 0.000013058 0.000007373 0.000068423 37 1 -0.000070732 -0.000058733 -0.000106265 38 6 0.000016835 -0.000006713 0.000095419 39 1 -0.000015287 -0.000023851 -0.000046545 40 1 -0.000001725 0.000052912 -0.000040237 41 6 0.000009756 -0.000020503 0.000103889 42 1 -0.000014852 0.000007553 -0.000031692 43 1 0.000001290 0.000116219 -0.000065386 44 6 0.000012184 -0.000030833 -0.000100503 45 6 0.000130692 -0.000177714 0.000208350 46 1 0.000047525 -0.000010767 0.000037232 47 6 -0.000054688 0.000056389 0.000065321 48 1 0.000085191 0.000137821 -0.000114660 49 1 -0.000142306 -0.000025948 -0.000101363 50 1 0.000088256 -0.000064229 0.000030345 51 6 -0.000102860 -0.000103843 0.000058429 52 1 0.000012337 -0.000033890 0.000041665 53 1 0.000009644 0.000008134 -0.000014648 54 17 -0.000072926 0.000109778 -0.000069788 55 7 -0.000165997 0.000675615 0.000154213 56 1 -0.000035355 0.000027720 -0.000077703 57 1 0.000254585 -0.000353735 0.000363911 58 1 0.000055867 -0.000393851 -0.000421545 59 1 -0.000047640 -0.000046471 -0.000041193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675615 RMS 0.000097246 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 = 0.17452 NET REACTION COORDINATE UP TO THIS POINT = 79.96460 # 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 2.796931 1.189689 -0.461523 2 6 0 1.702763 0.065638 -0.523512 3 6 0 1.654370 -0.886315 0.694914 4 6 0 1.541078 -0.076044 1.994064 5 6 0 2.678321 0.946578 2.101230 6 6 0 2.673731 1.889397 0.905880 7 1 0 0.765218 0.636090 -0.485864 8 1 0 0.601387 0.482681 2.007815 9 1 0 1.535650 -0.749821 2.858386 10 1 0 2.535676 1.516942 3.024439 11 1 0 3.648018 0.450288 2.206788 12 1 0 1.738435 2.465204 0.918126 13 6 0 2.492894 2.239566 -1.542536 14 1 0 3.138673 3.108489 -1.382783 15 1 0 2.691867 1.867914 -2.552144 16 1 0 1.451535 2.576352 -1.498158 17 6 0 4.234136 0.702403 -0.691450 18 1 0 4.338823 0.158110 -1.634451 19 1 0 4.887823 1.576382 -0.752684 20 1 0 4.619098 0.067135 0.106705 21 6 0 2.827365 -1.868047 0.813827 22 1 0 2.588569 -2.660523 1.529482 23 1 0 3.108767 -2.341473 -0.129481 24 1 0 3.716164 -1.368400 1.193283 25 6 0 1.688895 -0.705152 -1.833741 26 1 0 1.630454 -0.039874 -2.696743 27 1 0 2.581150 -1.322364 -1.964671 28 6 0 0.402193 -1.619363 -1.924914 29 1 0 -0.461881 -0.951576 -1.926549 30 1 0 0.426047 -2.209370 -2.842037 31 6 0 0.269732 -1.803815 0.565817 32 1 0 0.341885 -2.542713 1.369994 33 6 0 0.461369 -2.441541 -0.722014 34 6 0 0.852487 -3.851209 -0.829015 35 1 0 1.460108 -4.066370 -1.710502 36 1 0 1.295305 -4.253893 0.081921 37 1 0 -0.102663 -4.386421 -0.977958 38 6 0 -1.043976 -1.015464 0.719322 39 1 0 -1.081033 -0.629954 1.739454 40 1 0 -1.075200 -0.147411 0.056871 41 6 0 -2.285772 -1.886289 0.468559 42 1 0 -2.286650 -2.244172 -0.568691 43 1 0 -2.247352 -2.774080 1.112138 44 6 0 -3.555917 -1.110004 0.734514 45 6 0 -4.173513 -0.503911 -0.290184 46 1 0 -3.752607 -0.618044 -1.288123 47 6 0 -4.000550 -1.065062 2.167263 48 1 0 -4.350855 -2.052481 2.487647 49 1 0 -3.172602 -0.795906 2.830769 50 1 0 -4.803468 -0.351347 2.346525 51 6 0 -5.381398 0.360615 -0.226069 52 1 0 -6.103292 0.099458 -1.000222 53 1 0 -5.879957 0.342007 0.739975 54 17 0 -4.932117 2.088120 -0.543143 55 7 0 4.959703 4.812233 -0.626587 56 1 0 5.959646 4.652531 -0.672971 57 1 0 4.724541 5.400833 -1.416758 58 1 0 4.791287 5.362620 0.207628 59 1 0 3.482968 2.622313 0.986858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2960198 0.1304853 0.1080365 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.2228137809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000280 0.000043 0.000141 Rot= 1.000000 0.000034 0.000000 0.000064 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) = -1298.98544607 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16421311D+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 -0.000063877 0.000080377 -0.000103818 2 6 0.000093518 -0.000050931 -0.000089108 3 6 0.000028820 0.000057286 -0.000062375 4 6 -0.000114973 -0.000000163 0.000112804 5 6 0.000033236 -0.000038933 0.000104077 6 6 0.000231059 0.000094344 -0.000036773 7 1 -0.000114643 0.000071823 0.000022641 8 1 0.000034690 -0.000063952 -0.000002447 9 1 0.000008942 0.000089142 -0.000104746 10 1 -0.000020469 -0.000038128 -0.000014576 11 1 0.000002063 0.000013044 -0.000010346 12 1 -0.000042046 0.000013644 -0.000021483 13 6 0.000091135 0.000087332 -0.000023392 14 1 -0.000061319 -0.000081739 0.000000735 15 1 -0.000005744 0.000021905 0.000008054 16 1 -0.000005527 0.000007988 0.000001552 17 6 0.000046543 0.000073615 0.000046846 18 1 -0.000058102 -0.000054756 -0.000117034 19 1 0.000005298 0.000009711 0.000039277 20 1 0.000025349 -0.000045109 0.000054221 21 6 0.000101054 -0.000023079 0.000089212 22 1 -0.000007934 -0.000033063 0.000022219 23 1 0.000018180 -0.000040154 -0.000052904 24 1 -0.000064265 -0.000029959 -0.000023072 25 6 0.000008942 -0.000032098 0.000086199 26 1 -0.000022616 0.000014704 -0.000038786 27 1 0.000004994 0.000009245 0.000000735 28 6 0.000001480 0.000020940 0.000077877 29 1 -0.000008700 -0.000026061 0.000000747 30 1 -0.000009402 -0.000011992 -0.000011003 31 6 -0.000104212 0.000045819 0.000123060 32 1 0.000009436 0.000020288 -0.000030678 33 6 0.000053985 0.000143674 -0.000110287 34 6 -0.000101674 0.000001252 0.000202688 35 1 0.000137889 0.000074971 -0.000091264 36 1 -0.000052521 -0.000002697 0.000048727 37 1 -0.000070231 -0.000123118 -0.000080933 38 6 -0.000029282 -0.000003387 -0.000069396 39 1 0.000058237 0.000015227 0.000045238 40 1 -0.000004248 -0.000044929 0.000015015 41 6 0.000012216 0.000133290 -0.000047164 42 1 -0.000011514 -0.000004044 -0.000010716 43 1 0.000050842 -0.000126164 0.000086503 44 6 0.000322225 -0.000115634 0.000383223 45 6 -0.000538699 0.000387890 -0.000473281 46 1 -0.000030839 0.000017026 0.000004553 47 6 -0.000092526 -0.000072500 -0.000009757 48 1 -0.000047125 -0.000110097 0.000048443 49 1 0.000217175 0.000041419 0.000100287 50 1 -0.000029288 0.000019010 -0.000025079 51 6 0.000220537 0.000101706 -0.000222570 52 1 0.000091944 0.000043568 0.000040826 53 1 -0.000003188 -0.000021314 0.000115059 54 17 -0.000162137 -0.000352356 -0.000020060 55 7 0.000291266 -0.001056654 0.000450576 56 1 0.000451003 -0.000169021 0.000034965 57 1 -0.000428677 0.000765317 -0.000797082 58 1 -0.000213584 0.000403716 0.000338711 59 1 -0.000132695 -0.000107243 -0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056654 RMS 0.000172324 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 = 0.18215 NET REACTION COORDINATE UP TO THIS POINT = 80.14675 # 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 2.797434 1.191595 -0.461246 2 6 0 1.702952 0.067665 -0.523607 3 6 0 1.654814 -0.885040 0.694268 4 6 0 1.541890 -0.075794 1.994056 5 6 0 2.679354 0.946537 2.102111 6 6 0 2.675156 1.890048 0.906972 7 1 0 0.765682 0.638915 -0.485185 8 1 0 0.602412 0.482615 2.007874 9 1 0 1.536835 -0.749546 2.857831 10 1 0 2.536440 1.516321 3.025519 11 1 0 3.648910 0.450057 2.207777 12 1 0 1.739935 2.466293 0.919334 13 6 0 2.493520 2.242408 -1.541381 14 1 0 3.139524 3.110631 -1.381167 15 1 0 2.691748 1.871391 -2.551291 16 1 0 1.452520 2.579830 -1.496492 17 6 0 4.234549 0.704101 -0.691649 18 1 0 4.338098 0.162077 -1.636405 19 1 0 4.888497 1.578094 -0.750381 20 1 0 4.619357 0.066619 0.105101 21 6 0 2.827593 -1.867567 0.812643 22 1 0 2.588650 -2.660128 1.528298 23 1 0 3.108972 -2.340950 -0.130801 24 1 0 3.716366 -1.368239 1.192062 25 6 0 1.688099 -0.702814 -1.833824 26 1 0 1.629088 -0.037358 -2.696751 27 1 0 2.580159 -1.320070 -1.965468 28 6 0 0.401208 -1.616747 -1.924458 29 1 0 -0.462822 -0.948900 -1.925484 30 1 0 0.424363 -2.206434 -2.841861 31 6 0 0.269120 -1.801863 0.565807 32 1 0 0.341360 -2.541147 1.369545 33 6 0 0.460473 -2.439190 -0.722064 34 6 0 0.850853 -3.849257 -0.828839 35 1 0 1.457970 -4.064105 -1.710790 36 1 0 1.293407 -4.251760 0.082163 37 1 0 -0.104215 -4.384762 -0.977293 38 6 0 -1.044411 -1.013570 0.719392 39 1 0 -1.080431 -0.627893 1.739552 40 1 0 -1.075669 -0.145951 0.056661 41 6 0 -2.286104 -1.884714 0.469140 42 1 0 -2.287461 -2.242650 -0.568092 43 1 0 -2.246403 -2.773041 1.112953 44 6 0 -3.556552 -1.109259 0.735868 45 6 0 -4.177959 -0.505945 -0.289754 46 1 0 -3.758918 -0.621909 -1.288223 47 6 0 -3.998310 -1.063749 2.169704 48 1 0 -4.338541 -2.053624 2.494966 49 1 0 -3.170132 -0.783467 2.829912 50 1 0 -4.807840 -0.356943 2.348090 51 6 0 -5.385025 0.358177 -0.225058 52 1 0 -6.108213 0.095154 -0.997052 53 1 0 -5.881284 0.340736 0.742634 54 17 0 -4.936478 2.083224 -0.546214 55 7 0 4.973138 4.803419 -0.626511 56 1 0 5.973209 4.638436 -0.677370 57 1 0 4.735900 5.393992 -1.417119 58 1 0 4.811894 5.358510 0.206893 59 1 0 3.483974 2.622644 0.988512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2964966 0.1302997 0.1079841 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.1168189748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000241 0.000121 0.000093 Rot= 1.000000 0.000053 -0.000014 0.000060 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) = -1298.98545268 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16364696D+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 0.000075798 -0.000040304 0.000083525 2 6 0.000005288 0.000044662 0.000024113 3 6 0.000008147 -0.000042317 0.000085162 4 6 0.000127227 0.000097813 -0.000084539 5 6 -0.000029267 0.000004385 -0.000143255 6 6 -0.000198770 0.000005379 -0.000016200 7 1 -0.000047169 -0.000050760 0.000023408 8 1 -0.000127043 0.000087131 0.000045556 9 1 -0.000040775 -0.000132608 0.000083593 10 1 -0.000022836 0.000020518 0.000019898 11 1 0.000017564 -0.000004596 -0.000029506 12 1 0.000015987 -0.000049481 0.000053015 13 6 -0.000002952 -0.000088102 0.000013184 14 1 0.000098398 0.000068115 0.000016961 15 1 0.000023634 0.000002614 -0.000027336 16 1 -0.000095066 0.000007168 0.000027217 17 6 0.000007161 -0.000042473 -0.000094724 18 1 0.000055370 0.000022279 0.000059121 19 1 0.000002148 -0.000024079 -0.000025152 20 1 -0.000067394 0.000013622 -0.000063281 21 6 -0.000080847 -0.000032751 0.000001848 22 1 -0.000012815 0.000016212 -0.000026867 23 1 -0.000024287 -0.000007409 -0.000010003 24 1 0.000038570 0.000027486 0.000026023 25 6 -0.000007331 0.000066564 -0.000063380 26 1 0.000001418 -0.000007939 -0.000005160 27 1 0.000029459 -0.000011941 -0.000001001 28 6 -0.000001200 0.000038278 -0.000105156 29 1 0.000002025 -0.000012210 -0.000004475 30 1 0.000005290 -0.000001231 0.000011241 31 6 0.000031361 -0.000002269 -0.000003879 32 1 0.000012522 0.000039279 0.000029931 33 6 -0.000011112 -0.000103841 0.000054761 34 6 -0.000164195 0.000137430 0.000019144 35 1 0.000173098 -0.000004808 -0.000020835 36 1 0.000055563 -0.000027500 0.000074276 37 1 -0.000082654 -0.000051417 -0.000103608 38 6 0.000058768 -0.000000173 0.000051282 39 1 -0.000038161 0.000021318 -0.000004546 40 1 -0.000024930 0.000066751 -0.000024961 41 6 0.000052677 -0.000117681 0.000127964 42 1 0.000016057 0.000009312 -0.000017569 43 1 -0.000021683 0.000186149 -0.000132046 44 6 -0.000374968 0.000139180 -0.000449896 45 6 0.000591186 -0.000487235 0.000562981 46 1 0.000042697 -0.000004262 0.000004797 47 6 0.000166088 0.000137272 0.000195006 48 1 0.000097135 0.000183277 -0.000084122 49 1 -0.000322721 -0.000138655 -0.000171761 50 1 0.000118823 -0.000077148 0.000014194 51 6 -0.000272373 -0.000172773 0.000278031 52 1 -0.000075060 -0.000010382 -0.000025269 53 1 0.000025479 0.000011899 -0.000137502 54 17 -0.000042145 0.000282229 -0.000119881 55 7 0.000482523 0.000205889 -0.000296980 56 1 -0.000552798 0.000132667 -0.000028664 57 1 0.000192857 -0.000345351 0.000322023 58 1 -0.000022723 -0.000048609 0.000031408 59 1 0.000132957 0.000065430 -0.000018110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591186 RMS 0.000137746 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 = 0.17665 NET REACTION COORDINATE UP TO THIS POINT = 80.32340 # 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 2.797066 1.192365 -0.459976 2 6 0 1.702675 0.068766 -0.522282 3 6 0 1.654726 -0.884268 0.695325 4 6 0 1.542869 -0.075200 1.995331 5 6 0 2.681110 0.946143 2.102632 6 6 0 2.676059 1.890429 0.908568 7 1 0 0.765380 0.639580 -0.483445 8 1 0 0.603648 0.484315 2.010186 9 1 0 1.537232 -0.750213 2.858950 10 1 0 2.539811 1.515480 3.026713 11 1 0 3.650397 0.448843 2.206753 12 1 0 1.741217 2.466750 0.922743 13 6 0 2.492644 2.244168 -1.538565 14 1 0 3.141444 3.110909 -1.378592 15 1 0 2.688490 1.873901 -2.549339 16 1 0 1.452398 2.584170 -1.491004 17 6 0 4.233579 0.704673 -0.692638 18 1 0 4.337937 0.168870 -1.640640 19 1 0 4.888987 1.578110 -0.744903 20 1 0 4.616208 0.061101 0.100196 21 6 0 2.827018 -1.867205 0.812901 22 1 0 2.587223 -2.660588 1.527145 23 1 0 3.108598 -2.339648 -0.130959 24 1 0 3.716031 -1.369155 1.193727 25 6 0 1.688041 -0.700622 -1.833362 26 1 0 1.629293 -0.034295 -2.695575 27 1 0 2.580034 -1.317958 -1.965396 28 6 0 0.400958 -1.614316 -1.924751 29 1 0 -0.462885 -0.946139 -1.925105 30 1 0 0.423971 -2.203271 -2.842497 31 6 0 0.270133 -1.801164 0.565807 32 1 0 0.342266 -2.540770 1.369314 33 6 0 0.460452 -2.437824 -0.722649 34 6 0 0.850356 -3.847612 -0.831672 35 1 0 1.459125 -4.062101 -1.712749 36 1 0 1.291541 -4.252777 0.079095 37 1 0 -0.105231 -4.381472 -0.983705 38 6 0 -1.043503 -1.012907 0.720711 39 1 0 -1.080450 -0.628286 1.741166 40 1 0 -1.075327 -0.144206 0.059007 41 6 0 -2.284891 -1.884164 0.469424 42 1 0 -2.285803 -2.240424 -0.568342 43 1 0 -2.245987 -2.772626 1.111398 44 6 0 -3.556260 -1.110016 0.736821 45 6 0 -4.177989 -0.507795 -0.287653 46 1 0 -3.759579 -0.623694 -1.286516 47 6 0 -3.995718 -1.061913 2.170976 48 1 0 -4.325163 -2.053942 2.500923 49 1 0 -3.170022 -0.770588 2.829083 50 1 0 -4.812495 -0.362493 2.347244 51 6 0 -5.388200 0.354056 -0.223222 52 1 0 -6.111957 0.088410 -0.993787 53 1 0 -5.883411 0.339253 0.744334 54 17 0 -4.943584 2.082219 -0.550212 55 7 0 4.985863 4.796576 -0.627693 56 1 0 5.985291 4.634963 -0.686137 57 1 0 4.739320 5.371309 -1.425986 58 1 0 4.830341 5.363447 0.198194 59 1 0 3.485797 2.622735 0.989646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2967235 0.1301328 0.1079170 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.9344878753 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000246 0.000042 -0.000012 Rot= 1.000000 0.000049 -0.000021 0.000045 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) = -1298.98545398 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16417429D+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 0.000009505 0.000067400 0.000024912 2 6 0.000106245 0.000011795 -0.000119752 3 6 0.000082431 -0.000031147 -0.000134560 4 6 -0.000175627 -0.000153413 0.000174535 5 6 0.000028052 -0.000025840 0.000191915 6 6 0.000243221 0.000037920 -0.000050186 7 1 -0.000134129 0.000038191 0.000010611 8 1 0.000028903 -0.000068963 0.000000714 9 1 0.000020975 0.000193894 -0.000189135 10 1 -0.000011183 -0.000039248 -0.000027647 11 1 0.000034178 0.000012074 -0.000023381 12 1 -0.000105499 0.000041818 -0.000031108 13 6 0.000130796 0.000286483 -0.000100378 14 1 -0.000136175 -0.000149248 -0.000039487 15 1 -0.000041564 0.000033963 0.000036862 16 1 0.000036179 -0.000050405 -0.000011331 17 6 0.000153402 0.000025910 0.000132754 18 1 -0.000048606 -0.000047429 -0.000053616 19 1 -0.000048663 -0.000057292 0.000009932 20 1 0.000015501 0.000043024 -0.000054639 21 6 0.000106372 -0.000034556 0.000037264 22 1 -0.000019227 -0.000052411 0.000046175 23 1 -0.000022961 0.000015381 -0.000026961 24 1 -0.000013803 0.000001145 -0.000008501 25 6 -0.000050696 -0.000024493 0.000121711 26 1 -0.000020222 -0.000009429 -0.000027914 27 1 0.000014774 0.000012345 0.000007615 28 6 -0.000008286 0.000046666 0.000141150 29 1 0.000018257 -0.000049778 -0.000002461 30 1 -0.000008455 -0.000043927 -0.000039661 31 6 -0.000209955 0.000113528 0.000258888 32 1 0.000012403 0.000006277 -0.000035348 33 6 0.000108850 0.000165736 -0.000280095 34 6 -0.000067201 -0.000145949 0.000196654 35 1 0.000079118 0.000145512 -0.000030979 36 1 -0.000112597 0.000040451 -0.000013538 37 1 -0.000001834 -0.000090490 -0.000037346 38 6 -0.000100774 0.000023291 -0.000095262 39 1 0.000115648 -0.000007568 0.000048039 40 1 0.000009448 -0.000088945 0.000034426 41 6 -0.000140556 0.000386201 -0.000195452 42 1 -0.000025095 -0.000023885 -0.000038281 43 1 0.000127839 -0.000318861 0.000238437 44 6 0.000513785 -0.000080538 0.000421412 45 6 -0.000772035 0.000472284 -0.000566679 46 1 -0.000051396 0.000016792 0.000058117 47 6 -0.000237269 -0.000060358 0.000280871 48 1 0.000025072 0.000247160 -0.000029551 49 1 -0.000149194 -0.000063764 -0.000137613 50 1 0.000297211 -0.000235674 0.000004034 51 6 0.000653555 0.000402575 -0.000341982 52 1 0.000033234 -0.000016524 -0.000066457 53 1 -0.000044022 -0.000009169 0.000256074 54 17 -0.000251207 -0.000755863 0.000084459 55 7 0.000286998 -0.000470014 -0.000260700 56 1 0.000105373 -0.000087503 0.000087839 57 1 -0.000141659 0.000244244 -0.000061501 58 1 -0.000148524 0.000266440 0.000250654 59 1 -0.000098914 -0.000105818 -0.000024555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772035 RMS 0.000176338 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 = 0.17847 NET REACTION COORDINATE UP TO THIS POINT = 80.50186 # 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 2.797941 1.194284 -0.458641 2 6 0 1.702711 0.071042 -0.522034 3 6 0 1.655157 -0.883583 0.694526 4 6 0 1.543990 -0.076194 1.995669 5 6 0 2.682831 0.944833 2.104160 6 6 0 2.677774 1.890504 0.910889 7 1 0 0.765475 0.642171 -0.482260 8 1 0 0.605029 0.483290 2.011501 9 1 0 1.539302 -0.751365 2.858244 10 1 0 2.542383 1.512974 3.029016 11 1 0 3.651955 0.446849 2.207034 12 1 0 1.742953 2.467495 0.925716 13 6 0 2.493419 2.247758 -1.536255 14 1 0 3.141584 3.114013 -1.375244 15 1 0 2.688935 1.878694 -2.547360 16 1 0 1.453210 2.586942 -1.488385 17 6 0 4.234369 0.706496 -0.692483 18 1 0 4.337143 0.173077 -1.642183 19 1 0 4.889755 1.579703 -0.742787 20 1 0 4.617373 0.060741 0.098044 21 6 0 2.827317 -1.867023 0.810636 22 1 0 2.587521 -2.661115 1.524310 23 1 0 3.108259 -2.338317 -0.133866 24 1 0 3.716509 -1.369325 1.191533 25 6 0 1.686860 -0.697829 -1.833159 26 1 0 1.627679 -0.031387 -2.695240 27 1 0 2.578808 -1.315065 -1.965873 28 6 0 0.399694 -1.611390 -1.924283 29 1 0 -0.464062 -0.943303 -1.924503 30 1 0 0.422496 -2.200289 -2.842246 31 6 0 0.268315 -1.799060 0.565912 32 1 0 0.340509 -2.539327 1.368797 33 6 0 0.458858 -2.435111 -0.722729 34 6 0 0.848900 -3.845057 -0.831425 35 1 0 1.458812 -4.057389 -1.711867 36 1 0 1.288374 -4.250164 0.079807 37 1 0 -0.105649 -4.379796 -0.985056 38 6 0 -1.045005 -1.010749 0.720796 39 1 0 -1.079896 -0.625610 1.741191 40 1 0 -1.076871 -0.142918 0.058392 41 6 0 -2.286524 -1.882447 0.470900 42 1 0 -2.288026 -2.239830 -0.566571 43 1 0 -2.245411 -2.771437 1.114336 44 6 0 -3.557621 -1.108664 0.738114 45 6 0 -4.181983 -0.510023 -0.288156 46 1 0 -3.764055 -0.628607 -1.286660 47 6 0 -3.997055 -1.059552 2.172443 48 1 0 -4.331553 -2.049834 2.501809 49 1 0 -3.169532 -0.773072 2.829975 50 1 0 -4.809416 -0.356068 2.350171 51 6 0 -5.390313 0.351958 -0.224415 52 1 0 -6.114333 0.084171 -0.994260 53 1 0 -5.885262 0.336775 0.744047 54 17 0 -4.945764 2.075554 -0.551828 55 7 0 4.998853 4.790771 -0.631291 56 1 0 5.997774 4.624946 -0.693033 57 1 0 4.750939 5.364748 -1.429641 58 1 0 4.849368 5.362021 0.193742 59 1 0 3.487569 2.622172 0.992507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972447 0.1299542 0.1078703 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.9226307119 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000179 0.000154 0.000020 Rot= 1.000000 0.000042 -0.000009 0.000057 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) = -1298.98546007 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16268886D+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 -0.000027385 0.000027669 -0.000057612 2 6 0.000049823 -0.000021073 0.000052964 3 6 -0.000094090 0.000118242 0.000086432 4 6 0.000132329 0.000193441 -0.000072388 5 6 -0.000044393 -0.000079088 -0.000107746 6 6 -0.000129278 0.000042968 -0.000017757 7 1 -0.000043341 0.000003350 0.000044123 8 1 -0.000071766 0.000023914 0.000023183 9 1 -0.000052298 -0.000150172 0.000129675 10 1 -0.000051915 -0.000013143 -0.000009413 11 1 0.000007250 0.000026134 -0.000020275 12 1 0.000063393 -0.000079788 0.000025728 13 6 -0.000001607 -0.000207001 0.000095179 14 1 0.000111977 0.000128040 0.000003308 15 1 0.000024782 -0.000019719 -0.000042037 16 1 -0.000124985 0.000034112 0.000028829 17 6 -0.000141638 -0.000073237 -0.000166005 18 1 0.000046294 0.000001684 0.000036854 19 1 0.000065268 0.000084546 -0.000043076 20 1 0.000012115 -0.000055833 0.000089935 21 6 -0.000093684 -0.000051913 0.000066200 22 1 0.000013039 0.000013075 -0.000022206 23 1 0.000010835 -0.000041291 -0.000054159 24 1 -0.000033255 -0.000004842 -0.000002155 25 6 0.000031865 0.000036188 -0.000059680 26 1 -0.000006150 0.000019596 -0.000039348 27 1 0.000007392 -0.000013037 -0.000010899 28 6 0.000060082 0.000023115 -0.000116268 29 1 -0.000043369 0.000008306 -0.000007425 30 1 0.000001170 0.000021188 0.000022884 31 6 0.000062808 -0.000088819 -0.000054292 32 1 0.000014803 0.000060665 0.000017819 33 6 0.000028585 -0.000053862 0.000116476 34 6 -0.000181104 0.000176581 0.000057050 35 1 0.000241789 -0.000069096 -0.000124626 36 1 0.000075442 -0.000028735 0.000103779 37 1 -0.000134317 -0.000081784 -0.000106081 38 6 0.000106190 0.000004322 0.000083015 39 1 -0.000083885 0.000036490 -0.000006590 40 1 -0.000031052 0.000080127 -0.000025549 41 6 0.000204605 -0.000332000 0.000274975 42 1 0.000024023 0.000001969 0.000016466 43 1 -0.000053171 0.000363557 -0.000248094 44 6 -0.000352477 0.000138297 -0.000332143 45 6 0.000634464 -0.000499965 0.000475618 46 1 0.000025138 0.000021006 -0.000092580 47 6 0.000110213 0.000012746 0.000086051 48 1 0.000014903 0.000097376 -0.000031810 49 1 -0.000050373 -0.000054317 0.000008452 50 1 0.000024768 -0.000030629 -0.000041209 51 6 -0.000606247 -0.000443881 0.000278861 52 1 -0.000016163 0.000046963 0.000041978 53 1 0.000054762 -0.000029485 -0.000147814 54 17 0.000036404 0.000683036 -0.000220389 55 7 0.000387985 -0.000054609 0.000456818 56 1 -0.000211934 0.000005824 0.000023236 57 1 -0.000047613 0.000210969 -0.000211084 58 1 -0.000030248 -0.000210326 -0.000250340 59 1 0.000073242 0.000042150 -0.000004837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683036 RMS 0.000152570 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 = 0.17132 NET REACTION COORDINATE UP TO THIS POINT = 80.67319 # 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 2.797295 1.195473 -0.458271 2 6 0 1.702637 0.071970 -0.521054 3 6 0 1.655105 -0.883147 0.695112 4 6 0 1.544955 -0.076084 1.996555 5 6 0 2.683446 0.944406 2.104532 6 6 0 2.678255 1.890857 0.911829 7 1 0 0.765543 0.643175 -0.480423 8 1 0 0.605988 0.483474 2.013045 9 1 0 1.539897 -0.752565 2.858973 10 1 0 2.542633 1.511860 3.029663 11 1 0 3.652563 0.446600 2.207422 12 1 0 1.744251 2.467694 0.927712 13 6 0 2.491609 2.249355 -1.534544 14 1 0 3.140992 3.115919 -1.374134 15 1 0 2.685933 1.880834 -2.546264 16 1 0 1.451198 2.589434 -1.485206 17 6 0 4.233645 0.707700 -0.693242 18 1 0 4.336085 0.167822 -1.638940 19 1 0 4.888372 1.581319 -0.751519 20 1 0 4.619206 0.068256 0.101398 21 6 0 2.827344 -1.867014 0.809726 22 1 0 2.589089 -2.660872 1.523836 23 1 0 3.107141 -2.338764 -0.135085 24 1 0 3.717235 -1.369208 1.188627 25 6 0 1.686571 -0.695773 -1.833131 26 1 0 1.626721 -0.028437 -2.694654 27 1 0 2.578359 -1.312985 -1.966962 28 6 0 0.399419 -1.609412 -1.924116 29 1 0 -0.464609 -0.941305 -1.923015 30 1 0 0.421354 -2.197161 -2.842656 31 6 0 0.269595 -1.798895 0.566052 32 1 0 0.341812 -2.539131 1.368922 33 6 0 0.459434 -2.434238 -0.723034 34 6 0 0.849011 -3.844075 -0.833014 35 1 0 1.457135 -4.057603 -1.714940 36 1 0 1.291053 -4.249456 0.077174 37 1 0 -0.106536 -4.378335 -0.984234 38 6 0 -1.043770 -1.010784 0.722023 39 1 0 -1.079759 -0.624464 1.742223 40 1 0 -1.076993 -0.142786 0.059369 41 6 0 -2.284821 -1.883718 0.472901 42 1 0 -2.285978 -2.242573 -0.563967 43 1 0 -2.245472 -2.770391 1.116995 44 6 0 -3.556921 -1.109737 0.738621 45 6 0 -4.180666 -0.512276 -0.287302 46 1 0 -3.765808 -0.631051 -1.287575 47 6 0 -3.995453 -1.057779 2.173476 48 1 0 -4.361972 -2.039132 2.495616 49 1 0 -3.160413 -0.802907 2.834510 50 1 0 -4.785879 -0.329933 2.354852 51 6 0 -5.392613 0.347201 -0.222627 52 1 0 -6.117577 0.078510 -0.990792 53 1 0 -5.885009 0.333275 0.746452 54 17 0 -4.951410 2.076526 -0.555372 55 7 0 5.006962 4.785450 -0.633436 56 1 0 6.004451 4.612521 -0.691216 57 1 0 4.769287 5.376029 -1.422865 58 1 0 4.856159 5.341574 0.200034 59 1 0 3.489555 2.621797 0.994077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973323 0.1298430 0.1078175 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.6526744040 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000188 -0.000017 0.000194 Rot= 1.000000 -0.000020 -0.000006 0.000040 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) = -1298.98545845 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16533696D+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 0.000145200 -0.000073481 0.000095496 2 6 -0.000000106 0.000012903 -0.000106697 3 6 0.000200576 -0.000065344 -0.000106589 4 6 -0.000167642 -0.000330000 0.000078682 5 6 0.000090072 0.000022699 0.000049249 6 6 0.000585512 -0.000030663 0.000075201 7 1 -0.000109644 -0.000017349 -0.000009675 8 1 -0.000065246 -0.000002339 0.000016400 9 1 0.000012888 0.000185053 -0.000158756 10 1 0.000016884 0.000078011 0.000028037 11 1 0.000056264 -0.000005347 -0.000031174 12 1 -0.000279447 0.000228654 0.000007962 13 6 0.000063471 0.000402655 -0.000077862 14 1 -0.000202933 -0.000287787 -0.000085391 15 1 -0.000019015 0.000035432 0.000048282 16 1 0.000188895 -0.000107225 0.000006137 17 6 0.000121615 0.000192273 0.000124128 18 1 -0.000075034 -0.000098439 -0.000153090 19 1 -0.000091783 -0.000047543 0.000052456 20 1 -0.000000225 -0.000040625 0.000015688 21 6 0.000050839 0.000125600 -0.000082075 22 1 -0.000061400 -0.000063854 0.000085200 23 1 -0.000064555 0.000033407 0.000004840 24 1 0.000025130 0.000024851 0.000030884 25 6 -0.000112983 0.000060925 0.000047936 26 1 -0.000001011 -0.000046468 0.000048481 27 1 0.000018397 0.000013952 0.000013486 28 6 -0.000084596 0.000090126 0.000061769 29 1 0.000080604 -0.000072540 0.000002062 30 1 0.000021018 -0.000076295 -0.000029194 31 6 -0.000101038 0.000155117 0.000243542 32 1 0.000043694 -0.000016985 -0.000021109 33 6 0.000024754 0.000067652 -0.000191885 34 6 -0.000031545 -0.000119914 -0.000001444 35 1 0.000034231 0.000096692 0.000062583 36 1 -0.000078216 0.000023470 0.000004330 37 1 0.000024961 -0.000033820 -0.000053993 38 6 -0.000253361 0.000089779 -0.000004217 39 1 0.000085582 -0.000123521 -0.000129057 40 1 0.000003179 -0.000138494 0.000037683 41 6 -0.000296399 0.000601055 -0.000231186 42 1 0.000029269 -0.000008808 -0.000047569 43 1 0.000161679 -0.000425043 0.000319082 44 6 0.000876860 -0.000251166 0.000554052 45 6 -0.001028478 0.000595761 -0.000766215 46 1 0.000084540 -0.000020816 0.000325888 47 6 -0.000280880 0.000160934 0.000066487 48 1 0.000064256 0.000060219 -0.000072864 49 1 -0.000090832 0.000003099 -0.000154675 50 1 0.000212773 -0.000216028 0.000011069 51 6 0.000896755 0.000708491 -0.000224539 52 1 -0.000015074 -0.000019660 -0.000116609 53 1 -0.000083647 0.000108847 0.000195156 54 17 -0.000401316 -0.001179120 0.000186244 55 7 0.000190235 -0.000534129 -0.000456660 56 1 0.000161738 -0.000067193 -0.000035228 57 1 -0.000058200 0.000093639 -0.000144755 58 1 -0.000207917 0.000451000 0.000670597 59 1 -0.000309350 -0.000202297 -0.000076584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179120 RMS 0.000243366 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 = 0.18055 NET REACTION COORDINATE UP TO THIS POINT = 80.85373 # 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 2.797745 1.195249 -0.459014 2 6 0 1.701750 0.072732 -0.521556 3 6 0 1.654639 -0.881845 0.694718 4 6 0 1.543777 -0.074371 1.995761 5 6 0 2.682956 0.946689 2.103611 6 6 0 2.678405 1.892052 0.910225 7 1 0 0.764611 0.643981 -0.481005 8 1 0 0.604813 0.485424 2.012092 9 1 0 1.539309 -0.749312 2.858356 10 1 0 2.542144 1.515466 3.028217 11 1 0 3.652104 0.448704 2.206525 12 1 0 1.744183 2.470957 0.925572 13 6 0 2.492166 2.247957 -1.536945 14 1 0 3.140573 3.114559 -1.378945 15 1 0 2.685883 1.877512 -2.547965 16 1 0 1.451912 2.586675 -1.487539 17 6 0 4.234247 0.707535 -0.693550 18 1 0 4.334363 0.159781 -1.635419 19 1 0 4.886735 1.581752 -0.760302 20 1 0 4.623237 0.075041 0.105136 21 6 0 2.827483 -1.864549 0.809063 22 1 0 2.590234 -2.657816 1.524664 23 1 0 3.105376 -2.337018 -0.135996 24 1 0 3.717787 -1.365794 1.185725 25 6 0 1.685230 -0.695486 -1.833068 26 1 0 1.625442 -0.028635 -2.694721 27 1 0 2.577201 -1.312593 -1.966673 28 6 0 0.398292 -1.609391 -1.924231 29 1 0 -0.465659 -0.941627 -1.923757 30 1 0 0.421001 -2.198112 -2.842360 31 6 0 0.269037 -1.798081 0.566326 32 1 0 0.342302 -2.538747 1.368753 33 6 0 0.458551 -2.433699 -0.722985 34 6 0 0.848279 -3.843724 -0.832584 35 1 0 1.453748 -4.057579 -1.715702 36 1 0 1.292882 -4.247843 0.076745 37 1 0 -0.107239 -4.378474 -0.979765 38 6 0 -1.045213 -1.010628 0.721883 39 1 0 -1.080013 -0.624977 1.741846 40 1 0 -1.078249 -0.143376 0.059057 41 6 0 -2.286232 -1.882859 0.473917 42 1 0 -2.286667 -2.243765 -0.562339 43 1 0 -2.244883 -2.769920 1.120413 44 6 0 -3.556095 -1.107637 0.739242 45 6 0 -4.181837 -0.511515 -0.288031 46 1 0 -3.762769 -0.631260 -1.285591 47 6 0 -3.998051 -1.056311 2.172865 48 1 0 -4.396859 -2.030135 2.483697 49 1 0 -3.155820 -0.835331 2.838012 50 1 0 -4.765540 -0.304479 2.359867 51 6 0 -5.391099 0.349207 -0.223852 52 1 0 -6.116280 0.079264 -0.992488 53 1 0 -5.885220 0.333813 0.745047 54 17 0 -4.948807 2.071432 -0.553683 55 7 0 5.009106 4.782868 -0.631093 56 1 0 6.006130 4.603146 -0.683788 57 1 0 4.783262 5.390670 -1.411268 58 1 0 4.856758 5.325366 0.213597 59 1 0 3.488739 2.622417 0.991168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2977065 0.1298444 0.1078626 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2107.0372448407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000013 0.000077 0.000047 Rot= 1.000000 0.000021 0.000020 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) = -1298.98544173 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16868965D+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 -0.000149062 0.000132081 -0.000117060 2 6 0.000075127 -0.000018034 -0.000006628 3 6 -0.000090202 0.000049211 0.000037998 4 6 0.000203561 0.000355450 -0.000151745 5 6 -0.000132350 -0.000054310 0.000084179 6 6 -0.000572634 0.000032653 -0.000081147 7 1 -0.000010293 0.000049074 0.000013208 8 1 0.000007859 -0.000048837 -0.000020761 9 1 -0.000029251 -0.000187327 0.000198242 10 1 0.000021808 -0.000095748 -0.000070229 11 1 -0.000037294 0.000010351 0.000037148 12 1 0.000304308 -0.000309294 -0.000046338 13 6 -0.000032019 -0.000238317 -0.000045956 14 1 0.000160896 0.000164984 0.000056241 15 1 0.000027222 0.000021965 -0.000016890 16 1 -0.000141820 0.000080403 -0.000019795 17 6 -0.000113863 -0.000202320 -0.000024515 18 1 0.000021778 0.000096965 0.000064837 19 1 0.000100205 0.000084854 -0.000001923 20 1 -0.000057495 -0.000021140 -0.000017011 21 6 -0.000076470 -0.000133489 -0.000004827 22 1 0.000044777 0.000063396 -0.000064187 23 1 -0.000003775 -0.000008620 0.000085116 24 1 -0.000002907 0.000006211 0.000028273 25 6 0.000021218 -0.000069692 -0.000039862 26 1 -0.000012490 0.000025117 -0.000057748 27 1 -0.000030282 0.000018515 -0.000006308 28 6 0.000069405 -0.000098174 -0.000020495 29 1 -0.000064735 0.000023895 -0.000005502 30 1 -0.000010690 0.000065648 0.000038115 31 6 -0.000067387 -0.000062519 -0.000121534 32 1 -0.000029874 0.000055780 0.000026047 33 6 0.000039598 -0.000007417 0.000067765 34 6 -0.000098852 0.000170437 0.000151563 35 1 0.000192555 -0.000003780 -0.000143986 36 1 -0.000004896 -0.000000791 0.000099720 37 1 -0.000146847 -0.000120164 -0.000118184 38 6 0.000356622 -0.000102272 0.000042918 39 1 -0.000033161 0.000142331 0.000156368 40 1 -0.000003630 0.000163940 -0.000094050 41 6 0.000397838 -0.000685507 0.000287804 42 1 -0.000096348 0.000028318 0.000002240 43 1 -0.000137688 0.000440422 -0.000339863 44 6 -0.000931098 0.000317378 -0.000625891 45 6 0.001050714 -0.000691365 0.000942161 46 1 -0.000098253 0.000066298 -0.000358866 47 6 -0.000181372 -0.000086490 0.000731180 48 1 0.000374286 0.000807155 -0.000189188 49 1 -0.000589909 -0.000086608 -0.000250097 50 1 0.000523548 -0.000623988 -0.000106735 51 6 -0.000805851 -0.000877035 0.000072451 52 1 0.000186320 0.000068559 0.000226301 53 1 0.000087495 -0.000066597 -0.000086424 54 17 0.000099001 0.001190263 -0.000311159 55 7 0.000319067 0.000390963 0.000963104 56 1 -0.000163438 -0.000023787 -0.000078750 57 1 -0.000070610 -0.000020820 0.000108098 58 1 -0.000006405 -0.000420267 -0.000945941 59 1 0.000348042 0.000242089 0.000068517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190263 RMS 0.000288439 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 = 0.16484 NET REACTION COORDINATE UP TO THIS POINT = 81.01857 # 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 2.797520 1.195962 -0.459229 2 6 0 1.702084 0.073079 -0.521840 3 6 0 1.654922 -0.881648 0.694470 4 6 0 1.544448 -0.074316 1.995670 5 6 0 2.683378 0.946444 2.103511 6 6 0 2.678425 1.892181 0.910369 7 1 0 0.765030 0.644369 -0.481172 8 1 0 0.605556 0.485466 2.011935 9 1 0 1.539644 -0.749778 2.858262 10 1 0 2.542735 1.514757 3.028295 11 1 0 3.652488 0.448512 2.206329 12 1 0 1.744120 2.470026 0.925856 13 6 0 2.492251 2.249110 -1.536546 14 1 0 3.141498 3.115151 -1.377252 15 1 0 2.686151 1.879463 -2.547865 16 1 0 1.452257 2.588990 -1.487206 17 6 0 4.233840 0.708232 -0.694047 18 1 0 4.335520 0.168579 -1.640291 19 1 0 4.887949 1.582099 -0.751727 20 1 0 4.619855 0.068266 0.100164 21 6 0 2.827508 -1.864915 0.809054 22 1 0 2.589220 -2.658911 1.523318 23 1 0 3.106928 -2.336490 -0.135971 24 1 0 3.717362 -1.366896 1.187813 25 6 0 1.685445 -0.695101 -1.833457 26 1 0 1.625535 -0.028299 -2.695230 27 1 0 2.577295 -1.312306 -1.967149 28 6 0 0.398349 -1.608844 -1.924169 29 1 0 -0.465604 -0.940911 -1.923240 30 1 0 0.420517 -2.197226 -2.842429 31 6 0 0.269438 -1.797759 0.566298 32 1 0 0.342471 -2.538383 1.368765 33 6 0 0.458570 -2.433344 -0.723027 34 6 0 0.847614 -3.843483 -0.832968 35 1 0 1.455089 -4.057063 -1.714976 36 1 0 1.289792 -4.248759 0.077038 37 1 0 -0.107948 -4.377503 -0.983473 38 6 0 -1.044297 -1.010113 0.722842 39 1 0 -1.078764 -0.624777 1.743078 40 1 0 -1.077514 -0.142358 0.060282 41 6 0 -2.285374 -1.882542 0.474825 42 1 0 -2.286778 -2.242371 -0.561846 43 1 0 -2.244343 -2.769586 1.120088 44 6 0 -3.556548 -1.108454 0.740348 45 6 0 -4.181909 -0.512730 -0.286716 46 1 0 -3.764351 -0.632652 -1.285176 47 6 0 -3.996652 -1.056149 2.174426 48 1 0 -4.357179 -2.038902 2.497765 49 1 0 -3.163628 -0.795313 2.834762 50 1 0 -4.790689 -0.332928 2.354569 51 6 0 -5.392459 0.347417 -0.223474 52 1 0 -6.117156 0.076964 -0.991825 53 1 0 -5.886213 0.333865 0.745314 54 17 0 -4.951624 2.072574 -0.555909 55 7 0 5.013113 4.778557 -0.628580 56 1 0 6.010273 4.603250 -0.687749 57 1 0 4.775948 5.368896 -1.418698 58 1 0 4.865587 5.337511 0.205124 59 1 0 3.488917 2.623005 0.991593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2977337 0.1297875 0.1078363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.8778310207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000077 -0.000003 -0.000048 Rot= 1.000000 0.000053 -0.000012 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) = -1298.98547008 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16534905D+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 -0.000006246 -0.000003141 -0.000006311 2 6 0.000017654 -0.000009412 -0.000038340 3 6 0.000056343 -0.000028650 0.000022884 4 6 0.000059495 0.000094331 -0.000058708 5 6 -0.000034999 -0.000014868 0.000044566 6 6 -0.000161040 0.000028729 -0.000043919 7 1 -0.000076234 0.000025307 0.000007445 8 1 -0.000029233 -0.000019172 0.000004154 9 1 -0.000013085 -0.000049600 0.000051598 10 1 0.000010474 -0.000024930 -0.000023280 11 1 0.000017605 0.000002733 0.000004703 12 1 0.000073651 -0.000094831 -0.000004112 13 6 0.000035562 -0.000007844 -0.000052016 14 1 0.000029966 0.000026062 0.000003692 15 1 0.000001874 0.000017911 0.000014123 16 1 -0.000077596 0.000023852 -0.000001669 17 6 0.000034402 -0.000100008 0.000040558 18 1 -0.000000033 0.000014425 0.000009240 19 1 0.000022546 0.000016020 -0.000006961 20 1 -0.000061375 0.000031274 -0.000052607 21 6 -0.000038644 -0.000038170 -0.000007490 22 1 0.000009656 0.000017102 -0.000009177 23 1 -0.000034966 0.000006596 0.000037889 24 1 -0.000004234 0.000005779 0.000024682 25 6 -0.000018809 -0.000021740 -0.000010377 26 1 -0.000007149 0.000010872 -0.000013770 27 1 -0.000002358 0.000008427 -0.000003237 28 6 0.000023893 -0.000014966 0.000002799 29 1 -0.000010910 -0.000005116 -0.000006918 30 1 -0.000003170 0.000010121 0.000003909 31 6 -0.000057437 -0.000035192 -0.000021650 32 1 0.000014504 0.000036601 0.000012324 33 6 0.000019100 0.000012920 -0.000003330 34 6 -0.000090552 0.000089110 0.000100377 35 1 0.000145909 0.000036691 -0.000076355 36 1 -0.000010580 -0.000004596 0.000074907 37 1 -0.000082423 -0.000076660 -0.000085180 38 6 0.000118027 0.000014288 -0.000032152 39 1 -0.000009079 0.000063313 0.000059155 40 1 -0.000018434 0.000033608 -0.000010696 41 6 0.000082299 -0.000173878 0.000007398 42 1 0.000004668 0.000012545 0.000030082 43 1 -0.000024777 0.000087561 -0.000068858 44 6 -0.000278535 0.000135806 -0.000148412 45 6 0.000197772 -0.000113004 0.000293537 46 1 -0.000020603 0.000028125 -0.000123465 47 6 0.000050288 -0.000009999 -0.000090605 48 1 -0.000038795 -0.000139387 0.000032857 49 1 0.000187204 0.000060956 0.000143027 50 1 -0.000117339 0.000062645 -0.000007438 51 6 -0.000105779 -0.000216859 -0.000023919 52 1 0.000068242 0.000029603 0.000049776 53 1 0.000019592 -0.000032628 0.000030743 54 17 -0.000064474 0.000171442 -0.000119786 55 7 0.000124283 0.000145596 0.000250794 56 1 0.000060905 -0.000057935 -0.000026037 57 1 -0.000023243 -0.000007816 0.000039735 58 1 -0.000069668 -0.000135222 -0.000233384 59 1 0.000105884 0.000075275 0.000013205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293537 RMS 0.000074931 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 = 0.16541 NET REACTION COORDINATE UP TO THIS POINT = 81.18397 # 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 2.797986 1.197222 -0.458362 2 6 0 1.702263 0.074621 -0.521221 3 6 0 1.655544 -0.880863 0.694624 4 6 0 1.546024 -0.074350 1.996362 5 6 0 2.685255 0.945850 2.104402 6 6 0 2.679993 1.892512 0.911869 7 1 0 0.765260 0.646045 -0.479791 8 1 0 0.607251 0.485512 2.013263 9 1 0 1.541226 -0.750588 2.858623 10 1 0 2.545449 1.513471 3.029665 11 1 0 3.654217 0.447571 2.206503 12 1 0 1.746042 2.470159 0.928229 13 6 0 2.492474 2.251406 -1.534778 14 1 0 3.142560 3.116800 -1.375377 15 1 0 2.685524 1.882469 -2.546510 16 1 0 1.452594 2.592021 -1.484543 17 6 0 4.234045 0.709219 -0.694289 18 1 0 4.335269 0.171476 -1.641653 19 1 0 4.888750 1.582973 -0.750348 20 1 0 4.619742 0.067636 0.098657 21 6 0 2.827914 -1.864431 0.808281 22 1 0 2.589834 -2.658921 1.521963 23 1 0 3.107166 -2.335307 -0.137034 24 1 0 3.717715 -1.366727 1.187393 25 6 0 1.684947 -0.692814 -1.833371 26 1 0 1.624653 -0.025456 -2.694721 27 1 0 2.576700 -1.309934 -1.967847 28 6 0 0.397907 -1.606498 -1.923983 29 1 0 -0.466130 -0.938599 -1.922712 30 1 0 0.419825 -2.194407 -2.842466 31 6 0 0.269233 -1.796305 0.566213 32 1 0 0.342228 -2.536906 1.368688 33 6 0 0.458219 -2.431399 -0.723160 34 6 0 0.847321 -3.841303 -0.833726 35 1 0 1.455799 -4.054030 -1.715270 36 1 0 1.288359 -4.247327 0.076495 37 1 0 -0.108208 -4.375139 -0.986069 38 6 0 -1.044314 -1.008440 0.723009 39 1 0 -1.078644 -0.622199 1.743115 40 1 0 -1.078092 -0.140950 0.059967 41 6 0 -2.285361 -1.881600 0.475581 42 1 0 -2.287118 -2.240937 -0.561146 43 1 0 -2.244053 -2.768607 1.120409 44 6 0 -3.557471 -1.108446 0.742091 45 6 0 -4.184416 -0.514417 -0.284440 46 1 0 -3.769150 -0.635022 -1.284093 47 6 0 -3.994968 -1.055071 2.177146 48 1 0 -4.352898 -2.037965 2.503055 49 1 0 -3.161033 -0.790803 2.835632 50 1 0 -4.790549 -0.333336 2.357259 51 6 0 -5.396296 0.344308 -0.220817 52 1 0 -6.122664 0.071332 -0.986722 53 1 0 -5.887085 0.333352 0.749516 54 17 0 -4.958076 2.070398 -0.560986 55 7 0 5.026054 4.769857 -0.629945 56 1 0 6.022570 4.591266 -0.692884 57 1 0 4.786901 5.357485 -1.421714 58 1 0 4.883436 5.332205 0.201560 59 1 0 3.491225 2.622944 0.993430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2980690 0.1295855 0.1077582 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.6112372507 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000280 0.000060 0.000107 Rot= 1.000000 0.000082 -0.000014 0.000081 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) = -1298.98547571 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16541820D+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 0.000038636 0.000042887 -0.000019483 2 6 0.000025522 -0.000001660 -0.000039880 3 6 0.000021840 0.000007889 -0.000057653 4 6 -0.000033544 -0.000059324 0.000046940 5 6 -0.000004382 0.000018178 -0.000013149 6 6 0.000156159 -0.000041827 -0.000006491 7 1 -0.000046864 0.000004766 0.000011546 8 1 -0.000054669 0.000019158 0.000025885 9 1 -0.000005370 0.000039919 -0.000052074 10 1 -0.000019868 0.000007593 0.000002244 11 1 0.000044054 -0.000012653 -0.000015183 12 1 -0.000104010 0.000073844 0.000017008 13 6 -0.000025992 -0.000006684 -0.000013194 14 1 0.000013562 0.000011291 0.000016101 15 1 -0.000007833 0.000001405 0.000012497 16 1 0.000025161 -0.000013837 0.000005131 17 6 0.000076674 0.000041955 -0.000007542 18 1 0.000005411 -0.000011268 0.000011234 19 1 -0.000064083 -0.000061498 -0.000002011 20 1 -0.000041034 -0.000009821 -0.000029441 21 6 -0.000083635 -0.000034409 -0.000026240 22 1 -0.000027564 -0.000009479 0.000021046 23 1 -0.000012187 -0.000013085 -0.000016757 24 1 0.000037030 0.000020623 0.000025710 25 6 -0.000020867 0.000026187 0.000031240 26 1 -0.000005487 0.000002902 0.000002896 27 1 0.000018262 -0.000000411 -0.000000939 28 6 -0.000035497 0.000064481 -0.000012077 29 1 0.000013882 -0.000019666 -0.000004344 30 1 0.000002961 -0.000033951 -0.000029011 31 6 -0.000028292 0.000039216 0.000125004 32 1 0.000006033 0.000007135 -0.000002728 33 6 0.000034764 0.000038756 -0.000037497 34 6 -0.000136328 -0.000020471 0.000084884 35 1 0.000147100 0.000018506 -0.000067989 36 1 -0.000008287 -0.000017528 0.000058261 37 1 -0.000007877 -0.000046797 -0.000069036 38 6 -0.000017741 0.000054156 0.000032994 39 1 0.000009328 -0.000025015 -0.000047698 40 1 -0.000009401 -0.000030383 0.000014115 41 6 -0.000085860 0.000145056 0.000028541 42 1 0.000000652 -0.000014986 -0.000027039 43 1 0.000052088 -0.000044630 0.000034189 44 6 0.000249728 -0.000132216 0.000225809 45 6 -0.000259262 0.000212329 -0.000310175 46 1 0.000008635 0.000012114 0.000109791 47 6 0.000112803 0.000148532 -0.000062236 48 1 0.000008182 -0.000124694 -0.000005972 49 1 -0.000025962 -0.000012938 -0.000012188 50 1 -0.000039896 0.000015816 0.000015039 51 6 0.000173031 0.000152620 -0.000101053 52 1 0.000099935 -0.000008176 0.000094994 53 1 -0.000006231 0.000058429 -0.000009292 54 17 -0.000187737 -0.000394536 0.000047839 55 7 0.000272623 -0.000101615 -0.000372162 56 1 -0.000100326 -0.000003942 0.000009191 57 1 0.000037124 -0.000096115 0.000173817 58 1 -0.000114437 0.000153707 0.000219416 59 1 -0.000070659 -0.000035832 -0.000032830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394536 RMS 0.000085810 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 = 0.17632 NET REACTION COORDINATE UP TO THIS POINT = 81.36030 # 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 2.797259 1.198160 -0.456770 2 6 0 1.701277 0.076156 -0.519936 3 6 0 1.654477 -0.879921 0.695460 4 6 0 1.545583 -0.074116 1.997716 5 6 0 2.686088 0.945252 2.105750 6 6 0 2.680841 1.892604 0.913962 7 1 0 0.764397 0.647497 -0.477972 8 1 0 0.607266 0.486731 2.015466 9 1 0 1.540758 -0.750440 2.859508 10 1 0 2.546904 1.512209 3.031505 11 1 0 3.654824 0.445983 2.206998 12 1 0 1.747012 2.471749 0.931929 13 6 0 2.491334 2.253797 -1.531043 14 1 0 3.143081 3.117694 -1.371083 15 1 0 2.681640 1.886081 -2.543673 16 1 0 1.452416 2.596499 -1.478127 17 6 0 4.232639 0.709277 -0.694563 18 1 0 4.334076 0.177058 -1.645021 19 1 0 4.888812 1.581974 -0.744157 20 1 0 4.615469 0.061261 0.094393 21 6 0 2.825856 -1.864658 0.808583 22 1 0 2.586192 -2.659457 1.521417 23 1 0 3.105063 -2.335033 -0.137043 24 1 0 3.716355 -1.368704 1.188849 25 6 0 1.684044 -0.690286 -1.832569 26 1 0 1.623974 -0.022006 -2.693149 27 1 0 2.575866 -1.307315 -1.967502 28 6 0 0.396994 -1.603867 -1.924092 29 1 0 -0.466939 -0.935881 -1.922560 30 1 0 0.419086 -2.191467 -2.842913 31 6 0 0.268899 -1.795375 0.566157 32 1 0 0.341786 -2.536773 1.367972 33 6 0 0.457380 -2.429671 -0.723669 34 6 0 0.846557 -3.839549 -0.835404 35 1 0 1.457295 -4.051036 -1.715839 36 1 0 1.285275 -4.247610 0.075137 37 1 0 -0.108361 -4.372727 -0.991849 38 6 0 -1.044877 -1.007541 0.723522 39 1 0 -1.079568 -0.622895 1.743900 40 1 0 -1.078387 -0.139432 0.061633 41 6 0 -2.285745 -1.879956 0.474734 42 1 0 -2.286828 -2.238733 -0.562398 43 1 0 -2.243846 -2.767938 1.118643 44 6 0 -3.557096 -1.107447 0.741861 45 6 0 -4.187003 -0.515754 -0.285343 46 1 0 -3.771607 -0.637831 -1.284375 47 6 0 -3.991499 -1.052379 2.177411 48 1 0 -4.322088 -2.042884 2.513471 49 1 0 -3.161980 -0.760197 2.831073 50 1 0 -4.806357 -0.350164 2.354048 51 6 0 -5.398035 0.343097 -0.221526 52 1 0 -6.124540 0.068468 -0.986363 53 1 0 -5.889360 0.332981 0.748696 54 17 0 -4.959830 2.065383 -0.561915 55 7 0 5.038424 4.765279 -0.634288 56 1 0 6.034507 4.586255 -0.703354 57 1 0 4.791459 5.340168 -1.432594 58 1 0 4.902886 5.340832 0.190674 59 1 0 3.491949 2.622540 0.994886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2984474 0.1294909 0.1077516 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.8018538737 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000134 0.000124 -0.000057 Rot= 1.000000 0.000060 -0.000012 0.000047 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) = -1298.98547109 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16247562D+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 -0.000030258 0.000016713 0.000036765 2 6 0.000074841 -0.000045206 0.000004205 3 6 0.000046596 -0.000065738 -0.000084458 4 6 0.000081641 0.000186990 -0.000128000 5 6 -0.000050672 -0.000130421 0.000061935 6 6 -0.000399487 0.000037928 0.000026656 7 1 -0.000106434 0.000059115 -0.000001003 8 1 0.000000298 -0.000036266 -0.000012082 9 1 -0.000010524 -0.000097888 0.000087075 10 1 0.000018584 0.000016529 0.000005508 11 1 -0.000061000 0.000037535 -0.000017480 12 1 0.000212760 -0.000231190 -0.000055273 13 6 0.000007966 0.000080683 -0.000111848 14 1 0.000061825 0.000057070 -0.000058050 15 1 0.000019349 0.000026444 -0.000023302 16 1 -0.000067253 -0.000025128 0.000001975 17 6 -0.000040686 -0.000123120 0.000050495 18 1 -0.000054968 0.000034116 -0.000027753 19 1 0.000065693 0.000055412 -0.000007967 20 1 0.000058073 0.000041456 0.000032962 21 6 0.000121532 0.000011815 0.000057693 22 1 0.000012902 -0.000017057 0.000000848 23 1 -0.000027940 0.000002027 0.000004005 24 1 -0.000060322 -0.000011687 -0.000005791 25 6 -0.000008334 -0.000050765 0.000040234 26 1 -0.000021917 -0.000004380 -0.000048049 27 1 -0.000014686 0.000023684 0.000009875 28 6 0.000024233 -0.000065341 0.000009186 29 1 -0.000011555 -0.000032681 0.000006854 30 1 -0.000007181 0.000031988 0.000023117 31 6 -0.000285861 0.000100267 0.000190934 32 1 -0.000016423 0.000053811 -0.000012983 33 6 0.000111522 0.000062983 -0.000140139 34 6 0.000007271 0.000019658 0.000080222 35 1 0.000118469 0.000065347 -0.000032362 36 1 -0.000051744 0.000047613 0.000003270 37 1 -0.000159149 -0.000136158 -0.000069331 38 6 0.000188041 -0.000078348 -0.000057621 39 1 0.000064718 0.000054845 0.000115908 40 1 0.000017318 0.000095932 -0.000067835 41 6 0.000292438 -0.000280280 -0.000068375 42 1 -0.000044488 0.000067549 0.000062111 43 1 -0.000027069 0.000085267 -0.000038797 44 6 -0.000646644 0.000247976 -0.000486074 45 6 0.000614370 -0.000503978 0.000827836 46 1 -0.000038016 0.000018195 -0.000168668 47 6 -0.000258915 -0.000117278 0.000609826 48 1 0.000196735 0.000696226 -0.000248183 49 1 -0.000454786 -0.000116109 -0.000249041 50 1 0.000506801 -0.000396237 -0.000049407 51 6 -0.000371832 -0.000541311 0.000193125 52 1 -0.000065182 -0.000022437 -0.000071599 53 1 0.000099980 -0.000096071 -0.000025206 54 17 0.000060038 0.000827237 -0.000244731 55 7 0.000205301 0.000212108 0.000587804 56 1 -0.000146280 0.000019055 0.000011279 57 1 0.000024451 0.000112752 -0.000005999 58 1 0.000005975 -0.000395914 -0.000570713 59 1 0.000219888 0.000114661 0.000046418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827836 RMS 0.000200237 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 = 0.18431 NET REACTION COORDINATE UP TO THIS POINT = 81.54461 # 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 2.798236 1.199781 -0.456752 2 6 0 1.701998 0.077525 -0.520737 3 6 0 1.655693 -0.879492 0.693960 4 6 0 1.547370 -0.074539 1.996810 5 6 0 2.687202 0.944695 2.105990 6 6 0 2.681666 1.892854 0.914754 7 1 0 0.765395 0.649433 -0.478134 8 1 0 0.608996 0.486149 2.014675 9 1 0 1.542409 -0.751784 2.858297 10 1 0 2.548937 1.511475 3.032069 11 1 0 3.655777 0.445435 2.206747 12 1 0 1.748250 2.471112 0.932287 13 6 0 2.493107 2.255609 -1.531858 14 1 0 3.144893 3.119853 -1.372076 15 1 0 2.685173 1.887522 -2.544071 16 1 0 1.453891 2.597362 -1.480600 17 6 0 4.233626 0.711291 -0.693940 18 1 0 4.333801 0.176842 -1.643336 19 1 0 4.888957 1.584600 -0.746964 20 1 0 4.618529 0.066497 0.096829 21 6 0 2.827528 -1.863800 0.806051 22 1 0 2.588974 -2.658824 1.519099 23 1 0 3.106064 -2.333931 -0.139747 24 1 0 3.717841 -1.367190 1.185568 25 6 0 1.683376 -0.688726 -1.833484 26 1 0 1.622547 -0.020605 -2.694214 27 1 0 2.575026 -1.305686 -1.969056 28 6 0 0.396287 -1.602482 -1.924109 29 1 0 -0.467728 -0.934582 -1.921935 30 1 0 0.417869 -2.189619 -2.843077 31 6 0 0.268784 -1.793964 0.566095 32 1 0 0.341538 -2.535378 1.367858 33 6 0 0.456826 -2.428372 -0.723983 34 6 0 0.845117 -3.838569 -0.835969 35 1 0 1.454360 -4.050509 -1.717035 36 1 0 1.284757 -4.245911 0.074230 37 1 0 -0.110494 -4.371697 -0.990230 38 6 0 -1.043924 -1.005812 0.724210 39 1 0 -1.076608 -0.619689 1.744327 40 1 0 -1.078284 -0.138567 0.060784 41 6 0 -2.284899 -1.879649 0.478411 42 1 0 -2.287992 -2.238735 -0.558366 43 1 0 -2.241946 -2.766792 1.123205 44 6 0 -3.558094 -1.108211 0.745383 45 6 0 -4.187398 -0.518255 -0.281813 46 1 0 -3.773364 -0.641329 -1.281557 47 6 0 -3.992801 -1.051120 2.180789 48 1 0 -4.320717 -2.040521 2.517404 49 1 0 -3.166102 -0.755319 2.834480 50 1 0 -4.808509 -0.351302 2.355202 51 6 0 -5.400637 0.338743 -0.220144 52 1 0 -6.126902 0.061278 -0.984203 53 1 0 -5.890724 0.331484 0.750290 54 17 0 -4.966331 2.064762 -0.566783 55 7 0 5.047859 4.758711 -0.632594 56 1 0 6.042326 4.571324 -0.698693 57 1 0 4.810629 5.348186 -1.423103 58 1 0 4.912861 5.321837 0.199479 59 1 0 3.493829 2.622525 0.996964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2986487 0.1293011 0.1076644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.4063130398 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000273 0.000011 0.000196 Rot= 1.000000 0.000016 -0.000000 0.000053 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) = -1298.98548136 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16395014D+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 0.000021465 -0.000033143 -0.000027211 2 6 -0.000013770 0.000009245 0.000033407 3 6 -0.000000162 0.000073853 0.000080630 4 6 -0.000122029 0.000000623 0.000144957 5 6 0.000029600 0.000010921 -0.000062769 6 6 0.000307730 0.000113609 -0.000104798 7 1 -0.000095072 -0.000006101 0.000029701 8 1 -0.000007803 -0.000027229 0.000037763 9 1 -0.000028807 0.000027649 -0.000069160 10 1 -0.000081539 -0.000052079 -0.000023884 11 1 0.000076525 0.000000721 -0.000032388 12 1 -0.000158658 0.000126534 0.000074083 13 6 0.000175238 -0.000022375 0.000099385 14 1 -0.000073955 -0.000056329 0.000002622 15 1 -0.000020043 -0.000016535 0.000010229 16 1 -0.000098298 0.000047867 0.000018612 17 6 0.000098819 -0.000083369 -0.000083600 18 1 0.000071330 -0.000021066 0.000053771 19 1 0.000004571 -0.000004253 -0.000025044 20 1 -0.000036958 0.000008472 -0.000071569 21 6 -0.000073874 -0.000061143 0.000067046 22 1 -0.000003504 0.000013765 -0.000019790 23 1 0.000010606 -0.000035755 -0.000063538 24 1 0.000001220 0.000003893 -0.000001219 25 6 0.000023936 0.000065753 -0.000022275 26 1 -0.000009422 -0.000000686 -0.000001573 27 1 0.000034719 -0.000026380 -0.000020802 28 6 0.000015868 0.000097470 0.000007730 29 1 -0.000002104 -0.000011762 -0.000010127 30 1 -0.000001483 -0.000036816 -0.000035273 31 6 0.000133689 -0.000123617 -0.000072604 32 1 0.000051035 0.000031830 0.000007389 33 6 0.000031380 0.000000600 0.000008930 34 6 -0.000235851 0.000116934 0.000153603 35 1 0.000199236 0.000011407 -0.000130928 36 1 0.000033647 -0.000045736 0.000090019 37 1 -0.000017072 -0.000027358 -0.000066712 38 6 -0.000153507 0.000062987 -0.000004258 39 1 -0.000050348 0.000012527 -0.000032199 40 1 -0.000042741 -0.000044437 0.000066943 41 6 -0.000158337 0.000164590 0.000093059 42 1 0.000080594 -0.000064701 -0.000035772 43 1 0.000039693 0.000038621 -0.000024877 44 6 0.000501177 -0.000091159 0.000316718 45 6 -0.000432266 0.000351754 -0.000428454 46 1 0.000041523 -0.000003562 0.000036347 47 6 0.000051066 0.000012085 -0.000194881 48 1 -0.000123794 -0.000224759 0.000142997 49 1 0.000231971 0.000015639 0.000066820 50 1 -0.000184722 0.000114305 0.000043328 51 6 0.000286374 0.000264422 -0.000112438 52 1 -0.000009179 0.000013375 -0.000034011 53 1 -0.000049257 -0.000027217 0.000146278 54 17 -0.000158918 -0.000500176 0.000014150 55 7 0.000149193 -0.000319480 -0.000153174 56 1 0.000067578 -0.000008107 -0.000057380 57 1 0.000013826 0.000060144 -0.000073561 58 1 -0.000143323 0.000212213 0.000317946 59 1 -0.000196810 -0.000108475 -0.000068196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501177 RMS 0.000122819 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 = 0.16696 NET REACTION COORDINATE UP TO THIS POINT = 81.71157 # 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 2.798434 1.199924 -0.457994 2 6 0 1.701175 0.079081 -0.520177 3 6 0 1.654681 -0.877377 0.694913 4 6 0 1.546358 -0.071638 1.997197 5 6 0 2.687032 0.947472 2.104520 6 6 0 2.682784 1.894864 0.912467 7 1 0 0.764787 0.651059 -0.477328 8 1 0 0.608263 0.489181 2.014993 9 1 0 1.541363 -0.748090 2.858837 10 1 0 2.546893 1.514538 3.029838 11 1 0 3.655639 0.448143 2.206551 12 1 0 1.749944 2.475550 0.930671 13 6 0 2.493274 2.254555 -1.533036 14 1 0 3.145319 3.118795 -1.375234 15 1 0 2.683755 1.885141 -2.545121 16 1 0 1.453995 2.597696 -1.481282 17 6 0 4.233944 0.709864 -0.695267 18 1 0 4.333629 0.162871 -1.637236 19 1 0 4.887964 1.583373 -0.761661 20 1 0 4.622145 0.075900 0.102365 21 6 0 2.826615 -1.861823 0.806011 22 1 0 2.589617 -2.655814 1.520366 23 1 0 3.103300 -2.333229 -0.140008 24 1 0 3.718231 -1.364615 1.182242 25 6 0 1.682521 -0.686533 -1.833480 26 1 0 1.621290 -0.017886 -2.693681 27 1 0 2.573847 -1.303833 -1.970193 28 6 0 0.395113 -1.599617 -1.924057 29 1 0 -0.468749 -0.931418 -1.920464 30 1 0 0.415492 -2.186319 -2.843544 31 6 0 0.269656 -1.792777 0.565956 32 1 0 0.343794 -2.534529 1.367369 33 6 0 0.456719 -2.426230 -0.724434 34 6 0 0.844967 -3.835977 -0.836884 35 1 0 1.450337 -4.049117 -1.720782 36 1 0 1.289147 -4.243158 0.071531 37 1 0 -0.111222 -4.368922 -0.986136 38 6 0 -1.044809 -1.005651 0.725447 39 1 0 -1.078719 -0.620251 1.745677 40 1 0 -1.079826 -0.137615 0.063565 41 6 0 -2.285277 -1.878924 0.478954 42 1 0 -2.286415 -2.240882 -0.557311 43 1 0 -2.242457 -2.765004 1.124905 44 6 0 -3.556960 -1.106800 0.745348 45 6 0 -4.189498 -0.519052 -0.282880 46 1 0 -3.775251 -0.643334 -1.282209 47 6 0 -3.990917 -1.049547 2.181456 48 1 0 -4.335630 -2.034087 2.515887 49 1 0 -3.159200 -0.771189 2.835526 50 1 0 -4.794938 -0.337432 2.359903 51 6 0 -5.402367 0.337701 -0.219703 52 1 0 -6.129730 0.058593 -0.982113 53 1 0 -5.891983 0.329321 0.751745 54 17 0 -4.968541 2.059563 -0.567131 55 7 0 5.055940 4.750877 -0.629876 56 1 0 6.048817 4.550949 -0.690129 57 1 0 4.836187 5.365601 -1.406877 58 1 0 4.921170 5.294861 0.216905 59 1 0 3.494760 2.623497 0.993343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992023 0.1292099 0.1076777 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.6810383457 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000176 0.000066 0.000192 Rot= 1.000000 -0.000005 0.000010 0.000056 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) = -1298.98547103 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16472546D+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 0.000039905 -0.000071616 0.000105602 2 6 0.000200625 -0.000102458 -0.000122251 3 6 0.000078794 -0.000107300 -0.000264239 4 6 0.000215350 0.000079511 -0.000318727 5 6 -0.000068737 -0.000078322 0.000084067 6 6 -0.000490025 -0.000108600 0.000101592 7 1 -0.000127387 0.000099937 -0.000008742 8 1 -0.000106932 0.000038235 -0.000009190 9 1 0.000037148 -0.000074833 0.000132210 10 1 0.000101013 0.000121201 0.000117143 11 1 -0.000073398 0.000024604 -0.000000015 12 1 0.000191925 -0.000258792 -0.000100598 13 6 -0.000211991 0.000272290 -0.000351700 14 1 0.000061328 0.000013513 -0.000009392 15 1 0.000006264 0.000070832 0.000009916 16 1 0.000175480 -0.000121969 0.000012535 17 6 0.000019286 0.000186197 0.000143057 18 1 -0.000134434 0.000013557 -0.000160962 19 1 -0.000039518 -0.000061769 0.000063768 20 1 0.000026269 -0.000052424 0.000094071 21 6 0.000226567 0.000183686 -0.000059396 22 1 -0.000016760 -0.000078262 0.000093345 23 1 -0.000076909 0.000044780 0.000072033 24 1 -0.000121222 -0.000070038 0.000007135 25 6 -0.000121959 -0.000078944 0.000107221 26 1 -0.000006520 0.000019202 -0.000019542 27 1 0.000002973 0.000029995 0.000045213 28 6 -0.000128040 -0.000062873 -0.000050903 29 1 0.000040008 -0.000036040 -0.000019146 30 1 0.000011252 0.000032603 0.000061990 31 6 -0.000419945 0.000220903 0.000442584 32 1 -0.000056629 0.000019996 -0.000041942 33 6 0.000061690 0.000117174 -0.000128975 34 6 0.000178059 -0.000184092 -0.000041187 35 1 0.000048930 0.000096008 0.000057844 36 1 -0.000106376 0.000073598 -0.000009068 37 1 -0.000170018 -0.000164411 -0.000077533 38 6 0.000343263 -0.000003161 -0.000074205 39 1 0.000133796 -0.000022261 0.000084073 40 1 0.000026732 0.000092212 -0.000126030 41 6 0.000275972 -0.000299426 -0.000258486 42 1 -0.000088126 0.000184341 0.000160852 43 1 -0.000035069 -0.000096299 0.000076979 44 6 -0.000954489 0.000255955 -0.000559611 45 6 0.000748550 -0.000550885 0.001047233 46 1 -0.000054420 0.000045489 -0.000110095 47 6 -0.000113919 0.000011366 -0.000345211 48 1 -0.000026259 -0.000313532 -0.000137952 49 1 0.000423779 0.000203626 0.000295898 50 1 -0.000194081 0.000276052 -0.000021724 51 6 -0.000334021 -0.000692182 0.000373325 52 1 -0.000063008 -0.000015370 -0.000074953 53 1 0.000202127 -0.000049924 -0.000188575 54 17 0.000045030 0.000818033 -0.000227184 55 7 0.000283507 0.000626065 0.000826087 56 1 -0.000275568 0.000067146 -0.000154752 57 1 0.000090533 -0.000289279 0.000300652 58 1 -0.000022393 -0.000477837 -0.000918673 59 1 0.000341997 0.000184794 0.000074537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047233 RMS 0.000246058 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 = 0.17995 NET REACTION COORDINATE UP TO THIS POINT = 81.89151 # 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 2.798240 1.201616 -0.457927 2 6 0 1.701273 0.080150 -0.521118 3 6 0 1.655490 -0.876762 0.693478 4 6 0 1.547746 -0.071590 1.996233 5 6 0 2.687743 0.947631 2.105032 6 6 0 2.682694 1.895331 0.913331 7 1 0 0.764897 0.652694 -0.477533 8 1 0 0.609463 0.489133 2.014296 9 1 0 1.542909 -0.748431 2.857946 10 1 0 2.549134 1.514609 3.030968 11 1 0 3.656387 0.448305 2.206165 12 1 0 1.749716 2.474701 0.931093 13 6 0 2.492302 2.257435 -1.532882 14 1 0 3.144180 3.121516 -1.373974 15 1 0 2.682475 1.889027 -2.545196 16 1 0 1.453410 2.599222 -1.480252 17 6 0 4.233615 0.712990 -0.695986 18 1 0 4.332101 0.171660 -1.641668 19 1 0 4.887306 1.586853 -0.756873 20 1 0 4.621764 0.074111 0.098378 21 6 0 2.827733 -1.860939 0.804381 22 1 0 2.590783 -2.655656 1.518419 23 1 0 3.104682 -2.331487 -0.141807 24 1 0 3.718558 -1.363815 1.181557 25 6 0 1.681379 -0.685639 -1.834025 26 1 0 1.619567 -0.017011 -2.694313 27 1 0 2.573004 -1.302432 -1.970854 28 6 0 0.394436 -1.599545 -1.924015 29 1 0 -0.469739 -0.931866 -1.921133 30 1 0 0.415522 -2.186436 -2.843173 31 6 0 0.269434 -1.792102 0.566298 32 1 0 0.343234 -2.533792 1.367661 33 6 0 0.456310 -2.425970 -0.724244 34 6 0 0.844191 -3.836368 -0.836996 35 1 0 1.451448 -4.048591 -1.719530 36 1 0 1.285645 -4.243501 0.072468 37 1 0 -0.111970 -4.369263 -0.988834 38 6 0 -1.043934 -1.004723 0.725309 39 1 0 -1.075846 -0.618005 1.745129 40 1 0 -1.079747 -0.138036 0.061243 41 6 0 -2.284735 -1.879567 0.481559 42 1 0 -2.287850 -2.240675 -0.554411 43 1 0 -2.241305 -2.765318 1.128215 44 6 0 -3.557469 -1.107735 0.747912 45 6 0 -4.189006 -0.520541 -0.279595 46 1 0 -3.776609 -0.644779 -1.279937 47 6 0 -3.991135 -1.048201 2.183619 48 1 0 -4.352188 -2.028937 2.512692 49 1 0 -3.154438 -0.785572 2.839284 50 1 0 -4.783314 -0.322830 2.363888 51 6 0 -5.403181 0.334619 -0.216228 52 1 0 -6.132884 0.053617 -0.976167 53 1 0 -5.888671 0.329595 0.756746 54 17 0 -4.972394 2.059557 -0.572220 55 7 0 5.064435 4.743287 -0.625819 56 1 0 6.057341 4.546951 -0.691351 57 1 0 4.837823 5.343772 -1.410786 58 1 0 4.932791 5.298435 0.211686 59 1 0 3.495426 2.624158 0.994618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993353 0.1291051 0.1076348 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.4242081579 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000122 0.000036 0.000050 Rot= 1.000000 0.000056 -0.000019 0.000049 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) = -1298.98548655 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16759022D+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 -0.000010753 0.000044552 -0.000045158 2 6 -0.000104610 0.000058924 0.000065942 3 6 0.000084425 -0.000074804 0.000107899 4 6 -0.000053041 0.000008265 0.000099577 5 6 0.000080526 -0.000029923 -0.000067115 6 6 0.000117494 0.000082760 -0.000057784 7 1 -0.000014187 -0.000062452 0.000004509 8 1 -0.000046344 -0.000000107 0.000022122 9 1 -0.000016669 -0.000018317 -0.000045356 10 1 -0.000047477 -0.000035385 -0.000049562 11 1 -0.000005128 0.000016566 -0.000028067 12 1 -0.000053156 0.000033694 0.000047373 13 6 0.000172256 -0.000145093 0.000132911 14 1 0.000033353 0.000006943 -0.000017052 15 1 0.000060894 -0.000009331 -0.000061452 16 1 -0.000249360 0.000098719 0.000024287 17 6 0.000051217 -0.000241153 0.000038544 18 1 0.000057560 0.000037440 0.000034885 19 1 0.000077302 0.000036641 -0.000003517 20 1 -0.000121418 0.000107672 -0.000161676 21 6 -0.000126462 -0.000058089 0.000010931 22 1 -0.000006528 0.000057418 -0.000057731 23 1 -0.000018111 -0.000022633 0.000001712 24 1 0.000086897 0.000049097 0.000048770 25 6 0.000035404 0.000053966 -0.000072469 26 1 -0.000001138 -0.000028492 -0.000003451 27 1 0.000010560 -0.000005410 -0.000012010 28 6 0.000034129 0.000008174 0.000021875 29 1 -0.000005824 -0.000016995 0.000018021 30 1 -0.000005884 -0.000023259 -0.000031393 31 6 0.000016539 -0.000003553 -0.000112118 32 1 0.000031335 0.000028558 0.000032049 33 6 0.000004451 -0.000071579 -0.000030782 34 6 -0.000225993 0.000199786 0.000098558 35 1 0.000153039 0.000024437 -0.000040315 36 1 0.000039061 -0.000048801 0.000057952 37 1 -0.000002090 -0.000023494 -0.000072024 38 6 -0.000125217 -0.000048863 -0.000041848 39 1 -0.000044874 0.000063957 0.000024082 40 1 -0.000017079 -0.000043360 0.000071889 41 6 -0.000014405 0.000166588 0.000093426 42 1 0.000040556 -0.000082293 -0.000095330 43 1 0.000040097 0.000012183 -0.000026931 44 6 0.000313476 -0.000065305 0.000202854 45 6 -0.000253751 0.000232325 -0.000398591 46 1 0.000011439 -0.000013826 0.000081970 47 6 0.000141155 0.000048026 0.000089174 48 1 0.000011062 -0.000093654 0.000067686 49 1 -0.000064334 -0.000033270 -0.000015001 50 1 -0.000072689 0.000025507 0.000000921 51 6 0.000090183 0.000277766 -0.000195238 52 1 0.000143842 -0.000013643 0.000130043 53 1 -0.000038152 0.000067540 0.000016977 54 17 -0.000193156 -0.000447164 0.000076163 55 7 0.000548671 -0.000647849 -0.000402211 56 1 0.000015598 -0.000104651 0.000107697 57 1 -0.000283991 0.000249207 -0.000215027 58 1 -0.000193815 0.000446655 0.000551532 59 1 -0.000086887 -0.000030622 -0.000023123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647849 RMS 0.000135300 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 = 0.15561 NET REACTION COORDINATE UP TO THIS POINT = 82.04713 # 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 2.796978 1.202812 -0.456971 2 6 0 1.700742 0.080850 -0.519585 3 6 0 1.655256 -0.876462 0.694936 4 6 0 1.547905 -0.072158 1.998228 5 6 0 2.688875 0.946329 2.105326 6 6 0 2.682465 1.895414 0.914799 7 1 0 0.763911 0.651994 -0.475941 8 1 0 0.609854 0.488552 2.017437 9 1 0 1.543816 -0.749748 2.859153 10 1 0 2.550774 1.512238 3.031750 11 1 0 3.657443 0.447005 2.204665 12 1 0 1.748904 2.474337 0.934676 13 6 0 2.490011 2.259018 -1.529862 14 1 0 3.145283 3.120848 -1.372305 15 1 0 2.676677 1.891491 -2.543624 16 1 0 1.451488 2.605237 -1.473019 17 6 0 4.232576 0.714674 -0.697275 18 1 0 4.334145 0.190420 -1.652053 19 1 0 4.888882 1.588458 -0.740640 20 1 0 4.616367 0.062361 0.087372 21 6 0 2.827347 -1.860695 0.805377 22 1 0 2.589062 -2.657121 1.516464 23 1 0 3.106556 -2.329117 -0.141369 24 1 0 3.717805 -1.364633 1.185751 25 6 0 1.682384 -0.684196 -1.833306 26 1 0 1.620853 -0.015435 -2.693372 27 1 0 2.574124 -1.300742 -1.969870 28 6 0 0.395683 -1.598360 -1.924142 29 1 0 -0.468860 -0.931002 -1.921092 30 1 0 0.417127 -2.185197 -2.843478 31 6 0 0.269585 -1.791751 0.565840 32 1 0 0.343612 -2.533578 1.367156 33 6 0 0.456935 -2.425013 -0.724556 34 6 0 0.845629 -3.834617 -0.838458 35 1 0 1.459757 -4.044318 -1.717251 36 1 0 1.281291 -4.245592 0.072252 37 1 0 -0.108852 -4.367091 -1.000581 38 6 0 -1.044265 -1.004479 0.725741 39 1 0 -1.077252 -0.617883 1.745720 40 1 0 -1.079594 -0.137141 0.063064 41 6 0 -2.284669 -1.878094 0.480880 42 1 0 -2.287330 -2.240244 -0.555360 43 1 0 -2.241565 -2.764083 1.127089 44 6 0 -3.556436 -1.106015 0.747868 45 6 0 -4.191222 -0.520763 -0.280805 46 1 0 -3.778070 -0.646511 -1.280251 47 6 0 -3.990424 -1.046631 2.183860 48 1 0 -4.356542 -2.025972 2.511698 49 1 0 -3.153276 -0.789693 2.840198 50 1 0 -4.779352 -0.317238 2.365016 51 6 0 -5.405277 0.334673 -0.217805 52 1 0 -6.133511 0.052712 -0.977822 53 1 0 -5.892521 0.330038 0.754418 54 17 0 -4.974631 2.056908 -0.572188 55 7 0 5.072146 4.736416 -0.627360 56 1 0 6.066571 4.550088 -0.705615 57 1 0 4.819730 5.301357 -1.432383 58 1 0 4.950904 5.327587 0.190240 59 1 0 3.493578 2.624927 0.995995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2996018 0.1290309 0.1076258 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.4887083123 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000047 0.000098 -0.000258 Rot= 1.000000 0.000061 -0.000020 0.000017 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. EnCoef did 5 forward-backward iterations SCF Done: E(RmPW1PW91) = -1298.98547275 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16586473D+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 0.000175970 -0.000235404 0.000220948 2 6 0.000177027 -0.000041433 -0.000192554 3 6 0.000109566 -0.000071202 -0.000257287 4 6 0.000155936 -0.000082060 -0.000252445 5 6 -0.000159287 0.000097847 0.000080115 6 6 -0.000420158 -0.000129349 0.000038976 7 1 -0.000148831 0.000105825 -0.000026227 8 1 -0.000122896 0.000084154 0.000019357 9 1 0.000012047 -0.000032887 0.000058663 10 1 0.000070239 0.000082262 0.000076035 11 1 0.000086358 -0.000054971 0.000017980 12 1 0.000034117 -0.000121145 -0.000038537 13 6 -0.000343356 0.000464941 -0.000328101 14 1 -0.000092885 -0.000032010 0.000034482 15 1 -0.000129682 0.000054825 0.000201588 16 1 0.000516823 -0.000231968 -0.000095241 17 6 0.000127285 0.000559149 -0.000072776 18 1 -0.000047006 -0.000157216 0.000019574 19 1 -0.000234204 -0.000215365 -0.000009549 20 1 -0.000023889 -0.000150558 0.000059825 21 6 0.000189168 0.000022538 -0.000112666 22 1 -0.000038624 -0.000109923 0.000136234 23 1 -0.000086734 0.000047989 0.000048447 24 1 -0.000107816 -0.000048462 0.000004207 25 6 -0.000171038 -0.000046556 0.000188523 26 1 -0.000015091 0.000038687 -0.000016652 27 1 0.000071502 -0.000014046 0.000015566 28 6 -0.000071800 0.000037140 -0.000065567 29 1 0.000052001 -0.000026207 -0.000030481 30 1 -0.000010887 0.000028173 0.000029291 31 6 -0.000246814 0.000070765 0.000455133 32 1 -0.000031264 0.000012723 -0.000034317 33 6 0.000111075 0.000089086 -0.000150282 34 6 0.000146916 -0.000241165 0.000057058 35 1 0.000020653 0.000137282 0.000023430 36 1 -0.000092954 0.000070428 0.000008738 37 1 -0.000099633 -0.000097037 -0.000033944 38 6 0.000283468 0.000084784 0.000014222 39 1 0.000101236 -0.000068941 -0.000005684 40 1 -0.000020423 0.000121029 -0.000144890 41 6 -0.000008924 -0.000290141 -0.000235995 42 1 -0.000017504 0.000165478 0.000204413 43 1 0.000000866 -0.000047670 0.000057748 44 6 -0.001131587 0.000538839 -0.000920497 45 6 0.000857107 -0.000552899 0.001298019 46 1 -0.000052614 0.000039924 -0.000207667 47 6 -0.000230138 0.000191912 -0.000166771 48 1 0.000000388 -0.000090416 -0.000023028 49 1 0.000233486 0.000108631 0.000193020 50 1 0.000136091 -0.000166009 -0.000087526 51 6 0.000135107 -0.000378287 0.000274967 52 1 -0.000227366 -0.000113345 -0.000195649 53 1 0.000078426 -0.000155223 0.000037444 54 17 0.000033790 0.000558102 -0.000201145 55 7 0.000119620 0.001279640 0.000590788 56 1 -0.000387476 0.000064671 0.000064773 57 1 0.000267615 -0.000337670 0.000681452 58 1 0.000108762 -0.001035756 -0.001329271 59 1 0.000358235 0.000218497 0.000023733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329271 RMS 0.000292113 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 = 0.18099 NET REACTION COORDINATE UP TO THIS POINT = 82.22812 # 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 2.798195 1.203096 -0.455572 2 6 0 1.701036 0.082004 -0.519413 3 6 0 1.655886 -0.876398 0.694181 4 6 0 1.549220 -0.072910 1.998020 5 6 0 2.690219 0.945454 2.106829 6 6 0 2.684244 1.895060 0.916725 7 1 0 0.764498 0.653998 -0.475121 8 1 0 0.611280 0.488330 2.017695 9 1 0 1.544842 -0.751102 2.858618 10 1 0 2.552957 1.510928 3.033777 11 1 0 3.658622 0.445306 2.206012 12 1 0 1.751389 2.474619 0.936756 13 6 0 2.491613 2.261020 -1.528081 14 1 0 3.145111 3.123606 -1.368897 15 1 0 2.679515 1.894152 -2.541412 16 1 0 1.453217 2.604660 -1.473043 17 6 0 4.233041 0.714233 -0.696329 18 1 0 4.331826 0.182347 -1.647243 19 1 0 4.888531 1.587471 -0.747349 20 1 0 4.618538 0.066477 0.091698 21 6 0 2.827463 -1.861310 0.803831 22 1 0 2.589285 -2.657183 1.515991 23 1 0 3.104847 -2.330327 -0.142926 24 1 0 3.718308 -1.365566 1.183096 25 6 0 1.681131 -0.682419 -1.833235 26 1 0 1.619211 -0.013037 -2.692861 27 1 0 2.572797 -1.299037 -1.970847 28 6 0 0.394239 -1.596175 -1.923769 29 1 0 -0.469967 -0.928519 -1.920275 30 1 0 0.415083 -2.182462 -2.843391 31 6 0 0.268668 -1.790595 0.566236 32 1 0 0.342351 -2.532753 1.367225 33 6 0 0.455797 -2.423367 -0.724541 34 6 0 0.844531 -3.833058 -0.838414 35 1 0 1.456136 -4.042544 -1.718548 36 1 0 1.281931 -4.242790 0.071828 37 1 0 -0.110539 -4.365718 -0.997148 38 6 0 -1.044670 -1.002978 0.725877 39 1 0 -1.076750 -0.616559 1.745857 40 1 0 -1.080418 -0.135836 0.062546 41 6 0 -2.285211 -1.877697 0.481269 42 1 0 -2.287595 -2.238180 -0.555078 43 1 0 -2.241077 -2.764271 1.126854 44 6 0 -3.558395 -1.107007 0.748625 45 6 0 -4.191840 -0.521987 -0.278904 46 1 0 -3.780291 -0.647815 -1.279372 47 6 0 -3.989437 -1.046428 2.185256 48 1 0 -4.328990 -2.032049 2.522882 49 1 0 -3.156718 -0.761526 2.836823 50 1 0 -4.796150 -0.336686 2.362500 51 6 0 -5.406529 0.332382 -0.216057 52 1 0 -6.136870 0.048285 -0.974462 53 1 0 -5.891323 0.328659 0.757556 54 17 0 -4.977602 2.055680 -0.575756 55 7 0 5.077918 4.734444 -0.632173 56 1 0 6.070301 4.538109 -0.704212 57 1 0 4.841073 5.321515 -1.424395 58 1 0 4.953068 5.303159 0.197240 59 1 0 3.497119 2.623615 0.998213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2997663 0.1289249 0.1075797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.3685739805 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000190 -0.000007 0.000237 Rot= 1.000000 0.000011 0.000001 0.000048 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) = -1298.98549516 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16415809D+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 -0.000056706 0.000133017 -0.000029849 2 6 0.000049679 -0.000034155 -0.000016838 3 6 -0.000069706 0.000046369 -0.000001846 4 6 0.000012248 0.000038955 0.000036840 5 6 0.000011142 -0.000071710 -0.000005812 6 6 0.000090750 -0.000020778 -0.000009071 7 1 -0.000041651 0.000006313 0.000034630 8 1 -0.000051298 -0.000005743 0.000013832 9 1 -0.000012302 -0.000001106 -0.000005146 10 1 -0.000034856 0.000001804 0.000006803 11 1 0.000001106 0.000026127 -0.000028901 12 1 -0.000046299 0.000005495 -0.000005133 13 6 0.000008100 -0.000141677 0.000012298 14 1 0.000086627 0.000066341 0.000000174 15 1 0.000032301 0.000001910 -0.000050796 16 1 -0.000110798 0.000018912 0.000029699 17 6 0.000012283 -0.000084941 0.000016148 18 1 0.000023860 0.000008327 -0.000012169 19 1 0.000036905 0.000013724 -0.000033300 20 1 -0.000037389 0.000036428 -0.000014673 21 6 -0.000078476 -0.000061554 0.000011224 22 1 -0.000006673 -0.000001188 0.000000982 23 1 0.000005025 -0.000011922 -0.000027842 24 1 0.000025074 0.000015220 0.000009652 25 6 0.000024390 0.000010761 -0.000008843 26 1 -0.000006596 0.000010269 -0.000017334 27 1 -0.000003403 0.000003674 0.000009167 28 6 -0.000032781 0.000035059 -0.000039258 29 1 -0.000000405 -0.000015473 -0.000007131 30 1 0.000005885 -0.000010782 0.000002007 31 6 -0.000067240 0.000034591 0.000072265 32 1 0.000006409 0.000029130 -0.000000756 33 6 0.000061098 0.000051404 0.000007125 34 6 -0.000152353 -0.000007073 0.000073666 35 1 0.000175515 -0.000014837 -0.000104143 36 1 0.000012107 -0.000010473 0.000054431 37 1 -0.000039016 -0.000068934 -0.000063740 38 6 0.000049925 0.000014918 0.000011139 39 1 -0.000004360 0.000000907 0.000010073 40 1 -0.000010523 -0.000004026 0.000001787 41 6 0.000065796 0.000020003 0.000097734 42 1 -0.000030605 -0.000002007 -0.000028643 43 1 0.000016503 0.000049909 -0.000018477 44 6 0.000288652 -0.000213940 0.000323226 45 6 -0.000221636 0.000157115 -0.000353251 46 1 0.000007281 0.000020698 0.000057174 47 6 0.000175911 -0.000002615 0.000019604 48 1 0.000015307 -0.000022937 -0.000048221 49 1 -0.000068923 -0.000022797 -0.000033909 50 1 -0.000088176 0.000082480 0.000025876 51 6 -0.000200998 -0.000084594 -0.000034363 52 1 0.000197434 0.000057162 0.000168492 53 1 0.000051760 0.000067779 -0.000118787 54 17 -0.000131176 -0.000085517 -0.000012299 55 7 0.000269116 -0.000555075 -0.000434604 56 1 0.000028801 -0.000008908 0.000052531 57 1 -0.000074684 0.000154166 -0.000169350 58 1 -0.000128073 0.000370598 0.000588330 59 1 -0.000039888 -0.000024803 -0.000012424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588330 RMS 0.000107808 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 = 0.16105 NET REACTION COORDINATE UP TO THIS POINT = 82.38917 # 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 2.798467 1.204056 -0.457644 2 6 0 1.701145 0.082715 -0.520252 3 6 0 1.655647 -0.875180 0.693868 4 6 0 1.548987 -0.070979 1.997333 5 6 0 2.689553 0.947360 2.105426 6 6 0 2.684646 1.896152 0.914408 7 1 0 0.765157 0.655421 -0.475592 8 1 0 0.611017 0.489948 2.016171 9 1 0 1.544260 -0.748515 2.858308 10 1 0 2.550705 1.514228 3.031340 11 1 0 3.657822 0.447938 2.206123 12 1 0 1.752156 2.476504 0.933045 13 6 0 2.493072 2.259833 -1.531659 14 1 0 3.147792 3.122801 -1.374326 15 1 0 2.682089 1.891313 -2.544667 16 1 0 1.454226 2.604867 -1.477973 17 6 0 4.233694 0.713532 -0.696018 18 1 0 4.332339 0.166056 -1.637965 19 1 0 4.888138 1.586870 -0.764331 20 1 0 4.622268 0.081279 0.102288 21 6 0 2.827571 -1.859931 0.803079 22 1 0 2.591050 -2.654629 1.516968 23 1 0 3.103534 -2.330571 -0.143492 24 1 0 3.719575 -1.363453 1.179192 25 6 0 1.680718 -0.681855 -1.834126 26 1 0 1.618237 -0.012603 -2.693876 27 1 0 2.572078 -1.298638 -1.971949 28 6 0 0.393811 -1.596041 -1.924371 29 1 0 -0.470720 -0.928767 -1.920969 30 1 0 0.415005 -2.182641 -2.843735 31 6 0 0.269857 -1.789545 0.565794 32 1 0 0.343655 -2.531490 1.366940 33 6 0 0.455965 -2.423064 -0.725026 34 6 0 0.842856 -3.833666 -0.838902 35 1 0 1.449339 -4.046595 -1.722313 36 1 0 1.285390 -4.241767 0.069840 37 1 0 -0.113561 -4.366268 -0.989958 38 6 0 -1.042897 -1.001698 0.726336 39 1 0 -1.074048 -0.614686 1.746232 40 1 0 -1.079102 -0.135106 0.062473 41 6 0 -2.283435 -1.876301 0.484073 42 1 0 -2.287877 -2.238813 -0.551793 43 1 0 -2.238810 -2.761606 1.131163 44 6 0 -3.556697 -1.105857 0.750821 45 6 0 -4.193549 -0.523662 -0.278684 46 1 0 -3.781316 -0.650442 -1.278464 47 6 0 -3.988691 -1.043661 2.186764 48 1 0 -4.313743 -2.032736 2.528302 49 1 0 -3.161010 -0.743340 2.837240 50 1 0 -4.806590 -0.345052 2.360584 51 6 0 -5.409131 0.330013 -0.216978 52 1 0 -6.136749 0.045752 -0.975801 53 1 0 -5.895385 0.328152 0.755280 54 17 0 -4.981790 2.053910 -0.576193 55 7 0 5.083456 4.729277 -0.626989 56 1 0 6.073935 4.518555 -0.691260 57 1 0 4.868233 5.348909 -1.402548 58 1 0 4.958445 5.274806 0.221828 59 1 0 3.497489 2.624233 0.996149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2999884 0.1288206 0.1075474 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.2272489121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000231 0.000021 0.000206 Rot= 1.000000 0.000015 0.000030 0.000050 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) = -1298.98547683 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16472852D+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 0.000316849 -0.000468709 0.000084830 2 6 0.000043384 0.000058418 -0.000053864 3 6 0.000193124 -0.000040638 -0.000163827 4 6 0.000002304 -0.000083046 -0.000193063 5 6 -0.000131306 0.000241651 -0.000020038 6 6 -0.000210145 0.000060458 -0.000078401 7 1 -0.000127892 -0.000003807 -0.000027078 8 1 -0.000101021 0.000072237 0.000041404 9 1 0.000012899 -0.000047689 0.000046342 10 1 0.000057143 -0.000014273 0.000005152 11 1 0.000151236 -0.000084705 0.000021929 12 1 -0.000015790 -0.000022960 0.000083426 13 6 -0.000057996 0.000519899 -0.000289203 14 1 -0.000214698 -0.000228788 -0.000001882 15 1 -0.000091838 0.000052114 0.000217411 16 1 0.000363498 -0.000168531 -0.000025958 17 6 0.000052422 0.000497802 -0.000214108 18 1 -0.000121519 -0.000055323 -0.000028498 19 1 -0.000181631 -0.000116665 0.000124094 20 1 0.000121870 -0.000283766 0.000180791 21 6 0.000155820 0.000085431 -0.000044542 22 1 -0.000028887 -0.000034787 0.000042170 23 1 -0.000081107 0.000031628 0.000038112 24 1 -0.000097228 -0.000023798 -0.000000692 25 6 -0.000144512 0.000023910 0.000078280 26 1 0.000010195 -0.000015005 0.000026659 27 1 0.000065706 -0.000012652 -0.000007825 28 6 0.000029788 -0.000023941 0.000041614 29 1 0.000026639 -0.000000407 0.000011227 30 1 -0.000019655 0.000002934 -0.000028807 31 6 0.000052345 -0.000045449 0.000175765 32 1 0.000003116 -0.000023333 0.000005665 33 6 -0.000027461 -0.000080387 -0.000183240 34 6 0.000033195 0.000024672 0.000045527 35 1 -0.000007185 0.000165600 0.000152843 36 1 -0.000046477 0.000023940 -0.000009097 37 1 -0.000035531 0.000001076 -0.000055874 38 6 -0.000057027 0.000064064 0.000031496 39 1 0.000019033 -0.000030773 -0.000071275 40 1 -0.000022898 0.000054954 -0.000027872 41 6 -0.000189988 -0.000000085 -0.000154976 42 1 0.000102108 0.000046604 0.000089396 43 1 0.000004577 -0.000027235 0.000009595 44 6 -0.001085436 0.000712796 -0.001205178 45 6 0.000849641 -0.000514481 0.001400721 46 1 -0.000029922 -0.000010087 -0.000137751 47 6 -0.000253452 0.000130998 0.000026368 48 1 -0.000021666 -0.000035614 0.000068616 49 1 0.000144507 0.000025692 0.000111017 50 1 0.000248872 -0.000165648 -0.000084961 51 6 0.000708998 0.000149449 0.000238143 52 1 -0.000502839 -0.000211049 -0.000470524 53 1 -0.000048258 -0.000176614 0.000231980 54 17 -0.000028600 -0.000020716 -0.000093852 55 7 0.000033430 0.001674598 0.001133622 56 1 -0.000295150 0.000085045 -0.000143379 57 1 0.000238730 -0.000760704 0.000849852 58 1 0.000103479 -0.001065129 -0.001786870 59 1 0.000132208 0.000090824 -0.000011410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786870 RMS 0.000332957 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 = 0.18388 NET REACTION COORDINATE UP TO THIS POINT = 82.57305 # 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 2.798674 1.204157 -0.458169 2 6 0 1.700571 0.084088 -0.520843 3 6 0 1.655690 -0.873554 0.693123 4 6 0 1.548993 -0.068993 1.996305 5 6 0 2.690032 0.949432 2.104430 6 6 0 2.684747 1.897807 0.913297 7 1 0 0.764395 0.656633 -0.476132 8 1 0 0.611181 0.492501 2.015299 9 1 0 1.544123 -0.746406 2.857555 10 1 0 2.552205 1.515805 3.030723 11 1 0 3.658460 0.449291 2.204677 12 1 0 1.752419 2.478028 0.932776 13 6 0 2.492920 2.260732 -1.532203 14 1 0 3.146330 3.123410 -1.373892 15 1 0 2.681572 1.892449 -2.544757 16 1 0 1.454690 2.604238 -1.478352 17 6 0 4.233462 0.714882 -0.697862 18 1 0 4.330963 0.175792 -1.644901 19 1 0 4.887654 1.588554 -0.756457 20 1 0 4.621299 0.073680 0.094845 21 6 0 2.827810 -1.857975 0.802428 22 1 0 2.590861 -2.653445 1.515462 23 1 0 3.104001 -2.327575 -0.144488 24 1 0 3.718915 -1.361540 1.179949 25 6 0 1.679468 -0.680748 -1.834347 26 1 0 1.616873 -0.011624 -2.694105 27 1 0 2.570891 -1.297533 -1.972594 28 6 0 0.392276 -1.594223 -1.923644 29 1 0 -0.471723 -0.926285 -1.918969 30 1 0 0.411797 -2.180321 -2.843450 31 6 0 0.269169 -1.788327 0.566490 32 1 0 0.343781 -2.530497 1.367383 33 6 0 0.454828 -2.421321 -0.724495 34 6 0 0.842614 -3.831139 -0.838222 35 1 0 1.450990 -4.041722 -1.720185 36 1 0 1.282704 -4.240300 0.070980 37 1 0 -0.113363 -4.363390 -0.992784 38 6 0 -1.044545 -1.001269 0.727301 39 1 0 -1.075949 -0.615281 1.747401 40 1 0 -1.081079 -0.133937 0.064362 41 6 0 -2.284709 -1.876490 0.483387 42 1 0 -2.286939 -2.237397 -0.552814 43 1 0 -2.239519 -2.762780 1.129173 44 6 0 -3.558712 -1.106985 0.750971 45 6 0 -4.193569 -0.524487 -0.276516 46 1 0 -3.783603 -0.652045 -1.277488 47 6 0 -3.986650 -1.043921 2.188467 48 1 0 -4.303535 -2.034363 2.535378 49 1 0 -3.158409 -0.734817 2.835630 50 1 0 -4.808758 -0.350711 2.361814 51 6 0 -5.409452 0.328414 -0.214302 52 1 0 -6.140599 0.040405 -0.970754 53 1 0 -5.893162 0.326646 0.759937 54 17 0 -4.984029 2.050896 -0.579010 55 7 0 5.094332 4.721129 -0.620877 56 1 0 6.084395 4.512544 -0.690595 57 1 0 4.871427 5.322735 -1.405845 58 1 0 4.973081 5.278541 0.216394 59 1 0 3.498172 2.625815 0.993975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004500 0.1287249 0.1075401 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.4066559045 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000124 0.000056 0.000002 Rot= 1.000000 0.000048 -0.000019 0.000039 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) = -1298.98549589 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16562284D+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 -0.000138282 0.000256720 0.000027218 2 6 0.000060879 -0.000083656 -0.000044956 3 6 -0.000040309 -0.000026674 0.000071250 4 6 0.000061977 0.000035124 0.000035603 5 6 0.000065929 -0.000129234 0.000020015 6 6 0.000164298 -0.000049806 0.000007111 7 1 -0.000040568 0.000031354 0.000012790 8 1 -0.000057072 -0.000018931 -0.000001775 9 1 0.000014068 0.000012150 -0.000019139 10 1 -0.000012288 0.000022722 0.000013964 11 1 -0.000069105 0.000052389 -0.000029685 12 1 -0.000106686 0.000033422 -0.000036978 13 6 0.000092736 -0.000186795 0.000049067 14 1 0.000119192 0.000126005 0.000016123 15 1 0.000047824 -0.000013429 -0.000123436 16 1 -0.000262593 0.000090291 0.000026065 17 6 0.000073835 -0.000280754 0.000141786 18 1 0.000079824 0.000036826 0.000026444 19 1 0.000066989 0.000021988 -0.000038155 20 1 -0.000124999 0.000127033 -0.000198850 21 6 -0.000143986 -0.000071694 -0.000024973 22 1 -0.000010095 0.000008559 0.000000115 23 1 0.000005672 0.000000520 0.000026112 24 1 0.000057198 0.000025336 0.000023910 25 6 -0.000010914 -0.000007745 -0.000037421 26 1 -0.000004044 0.000011665 -0.000026575 27 1 0.000002743 -0.000009260 0.000009338 28 6 -0.000070849 0.000048791 -0.000052137 29 1 0.000006287 -0.000009364 -0.000021346 30 1 0.000017916 -0.000013572 0.000031103 31 6 -0.000126071 0.000085447 0.000035429 32 1 0.000001600 0.000036117 0.000004553 33 6 0.000048364 0.000079082 0.000073995 34 6 -0.000161863 -0.000028756 0.000060740 35 1 0.000213620 -0.000056219 -0.000143520 36 1 0.000026282 0.000002832 0.000070412 37 1 -0.000050413 -0.000081933 -0.000083816 38 6 0.000110092 -0.000001091 0.000027074 39 1 0.000007361 0.000003159 0.000036190 40 1 -0.000000684 0.000034384 -0.000039173 41 6 0.000069745 0.000012317 0.000078546 42 1 -0.000070953 0.000009950 -0.000041129 43 1 0.000001914 0.000006193 0.000002545 44 6 0.000722324 -0.000454642 0.000764246 45 6 -0.000591790 0.000332117 -0.000737695 46 1 0.000035028 0.000027760 0.000115637 47 6 0.000085337 -0.000059731 0.000198769 48 1 0.000082754 0.000282477 -0.000150810 49 1 -0.000305998 -0.000123901 -0.000239811 50 1 0.000084646 -0.000033429 0.000068105 51 6 -0.000384490 -0.000272338 -0.000028196 52 1 0.000292414 0.000135966 0.000221093 53 1 0.000098119 0.000052339 -0.000151891 54 17 -0.000089210 0.000043404 -0.000065728 55 7 0.000577789 -0.000903343 -0.000495886 56 1 0.000056168 -0.000097916 0.000117789 57 1 -0.000323299 0.000356941 -0.000265370 58 1 -0.000221592 0.000588066 0.000686373 59 1 -0.000032769 -0.000015232 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903343 RMS 0.000191462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt471 Step number 1 out of a maximum of 20 Point Number: 471 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15745 NET REACTION COORDINATE UP TO THIS POINT = 82.73050 # 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 2.797588 1.206358 -0.457360 2 6 0 1.700768 0.084494 -0.520412 3 6 0 1.655656 -0.873661 0.693704 4 6 0 1.549438 -0.069391 1.997347 5 6 0 2.690375 0.948423 2.105110 6 6 0 2.684036 1.897853 0.914878 7 1 0 0.764475 0.657261 -0.475335 8 1 0 0.611621 0.491758 2.016735 9 1 0 1.545157 -0.747080 2.858060 10 1 0 2.553850 1.514701 3.031853 11 1 0 3.658634 0.448659 2.203156 12 1 0 1.750601 2.476967 0.934127 13 6 0 2.491473 2.263375 -1.530222 14 1 0 3.148060 3.124467 -1.371569 15 1 0 2.677585 1.896261 -2.544065 16 1 0 1.453395 2.610645 -1.473619 17 6 0 4.232797 0.716566 -0.698981 18 1 0 4.333603 0.198222 -1.657328 19 1 0 4.889953 1.590087 -0.737304 20 1 0 4.616076 0.058836 0.080962 21 6 0 2.827154 -1.859184 0.803233 22 1 0 2.588224 -2.656207 1.513630 23 1 0 3.106648 -2.326291 -0.143790 24 1 0 3.717790 -1.364059 1.184472 25 6 0 1.679887 -0.679780 -1.834250 26 1 0 1.617421 -0.010478 -2.694012 27 1 0 2.571238 -1.296636 -1.972169 28 6 0 0.392592 -1.592976 -1.923475 29 1 0 -0.471519 -0.925177 -1.918654 30 1 0 0.412146 -2.179238 -2.843083 31 6 0 0.269307 -1.788017 0.566577 32 1 0 0.343205 -2.530147 1.367522 33 6 0 0.455506 -2.420666 -0.724396 34 6 0 0.843096 -3.831170 -0.840007 35 1 0 1.458194 -4.040338 -1.718578 36 1 0 1.276633 -4.243016 0.071107 37 1 0 -0.111736 -4.362528 -1.004349 38 6 0 -1.043222 -1.000763 0.727993 39 1 0 -1.075197 -0.616107 1.748626 40 1 0 -1.080082 -0.132824 0.065533 41 6 0 -2.283291 -1.876193 0.483878 42 1 0 -2.287908 -2.235174 -0.552920 43 1 0 -2.238263 -2.763342 1.128463 44 6 0 -3.556221 -1.106692 0.752678 45 6 0 -4.196150 -0.526235 -0.276971 46 1 0 -3.784885 -0.653607 -1.277033 47 6 0 -3.986274 -1.043335 2.188849 48 1 0 -4.306876 -2.032302 2.532825 49 1 0 -3.158849 -0.738731 2.836827 50 1 0 -4.806080 -0.347601 2.363269 51 6 0 -5.411649 0.326399 -0.213801 52 1 0 -6.140996 0.040513 -0.969143 53 1 0 -5.893596 0.327581 0.760559 54 17 0 -4.986045 2.050930 -0.580807 55 7 0 5.100054 4.715273 -0.620370 56 1 0 6.091700 4.517181 -0.703061 57 1 0 4.848206 5.278737 -1.427420 58 1 0 4.991038 5.314027 0.195465 59 1 0 3.496483 2.626823 0.996190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3004940 0.1286687 0.1075187 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.1667111588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000006 0.000087 -0.000237 Rot= 1.000000 0.000044 -0.000029 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) = -1298.98546354 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16930267D+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 0.000402624 -0.000714649 0.000022685 2 6 -0.000123426 0.000272959 0.000021882 3 6 0.000231245 0.000004548 -0.000085827 4 6 0.000001012 -0.000145106 -0.000162647 5 6 -0.000067398 0.000293255 -0.000055281 6 6 -0.000108764 0.000204093 -0.000064910 7 1 -0.000011210 -0.000134652 -0.000015939 8 1 -0.000122228 0.000057386 0.000029330 9 1 -0.000020387 -0.000103056 0.000107831 10 1 -0.000004808 -0.000085731 -0.000053684 11 1 0.000218550 -0.000106976 0.000051686 12 1 0.000067869 -0.000046705 0.000110186 13 6 -0.000152918 0.000552185 -0.000002767 14 1 -0.000270949 -0.000237613 -0.000055525 15 1 -0.000054744 0.000006484 0.000143883 16 1 0.000466217 -0.000198512 -0.000023868 17 6 0.000034539 0.000873515 -0.000475905 18 1 -0.000061970 -0.000123172 0.000142205 19 1 -0.000215471 -0.000290546 -0.000000118 20 1 -0.000072432 -0.000206584 0.000266319 21 6 0.000139243 0.000236461 0.000091606 22 1 -0.000032629 -0.000051584 0.000049095 23 1 -0.000097825 -0.000051120 -0.000098512 24 1 -0.000107355 -0.000042393 0.000025666 25 6 -0.000047622 0.000068676 0.000030949 26 1 0.000016589 -0.000020406 0.000040740 27 1 0.000055935 -0.000022901 -0.000020083 28 6 0.000041296 -0.000090000 0.000087634 29 1 0.000017963 -0.000018087 -0.000009660 30 1 0.000000858 -0.000016433 -0.000037743 31 6 0.000122563 -0.000071354 0.000123270 32 1 0.000067222 -0.000009309 -0.000010075 33 6 -0.000048419 -0.000204616 -0.000328160 34 6 0.000006684 0.000207823 -0.000022562 35 1 -0.000036603 0.000186814 0.000192037 36 1 0.000024155 -0.000037325 0.000027158 37 1 -0.000052169 -0.000027252 -0.000015780 38 6 -0.000256171 0.000022796 -0.000077177 39 1 0.000072565 0.000047799 -0.000016218 40 1 -0.000013174 -0.000078382 0.000075474 41 6 -0.000043487 0.000246473 -0.000022679 42 1 0.000118663 -0.000063587 -0.000038600 43 1 0.000054987 0.000015092 0.000016641 44 6 -0.001804306 0.001076670 -0.002017539 45 6 0.001558774 -0.000896806 0.002023287 46 1 -0.000077847 -0.000029941 -0.000173948 47 6 -0.000139185 0.000270379 -0.000107587 48 1 -0.000140174 -0.000421085 0.000185690 49 1 0.000382043 0.000100298 0.000347326 50 1 0.000091141 -0.000027149 -0.000119410 51 6 0.001085400 0.000820155 0.000471186 52 1 -0.000913738 -0.000363827 -0.000786045 53 1 -0.000141929 -0.000098730 0.000176315 54 17 -0.000142893 -0.000520872 0.000062976 55 7 -0.000353743 0.002369918 0.001395140 56 1 -0.000255056 0.000105300 -0.000068657 57 1 0.000533315 -0.000634600 0.001104131 58 1 0.000190433 -0.001864569 -0.002427346 59 1 -0.000010852 0.000016552 -0.000028078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427346 RMS 0.000495353 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 82.91305 # 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 2.797615 1.205436 -0.455335 2 6 0 1.700405 0.084778 -0.518966 3 6 0 1.655855 -0.874152 0.694308 4 6 0 1.550369 -0.071586 1.998764 5 6 0 2.692246 0.946181 2.107052 6 6 0 2.685345 1.896641 0.917624 7 1 0 0.763672 0.656198 -0.473630 8 1 0 0.612518 0.490239 2.019622 9 1 0 1.546381 -0.750540 2.858992 10 1 0 2.555903 1.510754 3.034632 11 1 0 3.660656 0.445719 2.204781 12 1 0 1.752390 2.476080 0.939340 13 6 0 2.489560 2.264690 -1.525949 14 1 0 3.145608 3.125442 -1.368020 15 1 0 2.673323 1.898554 -2.540551 16 1 0 1.452197 2.610718 -1.466537 17 6 0 4.232041 0.718058 -0.699035 18 1 0 4.331828 0.196640 -1.655568 19 1 0 4.887955 1.591488 -0.739821 20 1 0 4.615797 0.061158 0.082838 21 6 0 2.827436 -1.859054 0.803028 22 1 0 2.588841 -2.656227 1.513557 23 1 0 3.105281 -2.326454 -0.144495 24 1 0 3.717926 -1.364029 1.183922 25 6 0 1.680050 -0.679057 -1.833190 26 1 0 1.617748 -0.009136 -2.692355 27 1 0 2.571877 -1.295361 -1.971323 28 6 0 0.393236 -1.593165 -1.923931 29 1 0 -0.471059 -0.925736 -1.920588 30 1 0 0.414492 -2.179392 -2.843535 31 6 0 0.268465 -1.788111 0.566282 32 1 0 0.342590 -2.530577 1.366950 33 6 0 0.455017 -2.420618 -0.724805 34 6 0 0.844396 -3.829895 -0.839730 35 1 0 1.460127 -4.036650 -1.717660 36 1 0 1.278207 -4.242029 0.071257 37 1 0 -0.109541 -4.362470 -1.004777 38 6 0 -1.044753 -1.000540 0.726728 39 1 0 -1.075189 -0.613073 1.746498 40 1 0 -1.081328 -0.134191 0.062575 41 6 0 -2.285076 -1.875645 0.483974 42 1 0 -2.288343 -2.237842 -0.552036 43 1 0 -2.240131 -2.761262 1.130750 44 6 0 -3.558990 -1.105806 0.750716 45 6 0 -4.193924 -0.524534 -0.276984 46 1 0 -3.784112 -0.652729 -1.277751 47 6 0 -3.988162 -1.041781 2.187881 48 1 0 -4.338793 -2.023916 2.524223 49 1 0 -3.152172 -0.767762 2.839306 50 1 0 -4.786273 -0.322749 2.366571 51 6 0 -5.410778 0.327551 -0.215070 52 1 0 -6.142184 0.037847 -0.971151 53 1 0 -5.894680 0.326240 0.758726 54 17 0 -4.986569 2.048863 -0.580503 55 7 0 5.103253 4.717358 -0.629470 56 1 0 6.094361 4.517409 -0.708426 57 1 0 4.858232 5.289518 -1.429942 58 1 0 4.987492 5.300196 0.189763 59 1 0 3.498001 2.625066 0.998696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3005669 0.1286311 0.1074996 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.3074549258 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000023 -0.000003 0.000041 Rot= 1.000000 0.000014 0.000008 0.000029 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98549151 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17006100D+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 -0.000181571 0.000389747 0.000006448 2 6 0.000052632 -0.000167018 -0.000011046 3 6 -0.000045012 0.000028836 -0.000050099 4 6 -0.000046763 0.000095158 0.000068073 5 6 -0.000056672 -0.000122069 0.000002922 6 6 -0.000112654 -0.000179613 0.000038952 7 1 -0.000057349 0.000091468 0.000000395 8 1 0.000096978 -0.000072158 0.000018304 9 1 -0.000006683 0.000080758 -0.000093249 10 1 -0.000006240 0.000047755 0.000018030 11 1 -0.000027664 0.000014507 -0.000020030 12 1 -0.000031475 -0.000015075 -0.000037456 13 6 -0.000014778 -0.000117530 -0.000135012 14 1 0.000071471 0.000082626 0.000006856 15 1 -0.000019383 0.000054853 0.000097061 16 1 -0.000095213 0.000017498 -0.000029436 17 6 0.000211829 -0.000356244 0.000286625 18 1 -0.000012554 -0.000082570 -0.000026203 19 1 0.000065920 0.000022484 -0.000019633 20 1 -0.000083056 0.000234700 -0.000243184 21 6 -0.000112282 -0.000189500 -0.000080887 22 1 -0.000006944 -0.000012753 0.000015455 23 1 0.000016070 0.000006786 0.000030522 24 1 0.000054514 0.000028118 0.000003025 25 6 -0.000008233 -0.000021695 0.000036705 26 1 -0.000013136 -0.000005055 -0.000029071 27 1 -0.000012525 0.000009090 0.000003306 28 6 0.000067291 0.000048014 0.000018003 29 1 -0.000040458 0.000003247 0.000006564 30 1 -0.000008048 -0.000014707 -0.000030470 31 6 -0.000060571 -0.000036607 0.000053014 32 1 -0.000021703 0.000033243 0.000000717 33 6 0.000118091 0.000210417 0.000061155 34 6 -0.000051405 -0.000105146 0.000145840 35 1 0.000166114 -0.000053946 -0.000137498 36 1 -0.000030479 0.000058239 -0.000004656 37 1 -0.000075042 -0.000098069 -0.000068691 38 6 0.000135126 0.000080980 0.000070166 39 1 -0.000084430 -0.000031943 -0.000072816 40 1 -0.000002461 0.000070673 -0.000022641 41 6 -0.000095103 -0.000156446 -0.000016813 42 1 0.000041496 0.000052306 0.000109732 43 1 0.000004930 0.000001270 -0.000007275 44 6 0.000877747 -0.000409826 0.000989445 45 6 -0.000879529 0.000471689 -0.000862826 46 1 0.000052754 0.000041150 -0.000004063 47 6 0.000021407 -0.000091288 -0.000111865 48 1 -0.000024868 -0.000041068 0.000000378 49 1 0.000113302 0.000043800 0.000040055 50 1 -0.000150795 0.000067660 0.000009307 51 6 -0.000402949 -0.000649808 -0.000289959 52 1 0.000464839 0.000188229 0.000351240 53 1 0.000056181 -0.000058532 0.000102115 54 17 -0.000026451 0.000476183 -0.000203423 55 7 0.000331309 -0.001304126 -0.001372916 56 1 -0.000001615 0.000042639 0.000066908 57 1 -0.000003049 0.000220670 -0.000192618 58 1 -0.000228017 0.001006756 0.001522551 59 1 0.000117161 0.000071242 -0.000006034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522551 RMS 0.000275224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt473 Step number 1 out of a maximum of 20 Point Number: 473 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15610 NET REACTION COORDINATE UP TO THIS POINT = 83.06914 # 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 2.797029 1.207383 -0.455492 2 6 0 1.700509 0.085064 -0.518924 3 6 0 1.656023 -0.874079 0.693922 4 6 0 1.551118 -0.071437 1.998607 5 6 0 2.692222 0.946107 2.106945 6 6 0 2.685400 1.896817 0.918025 7 1 0 0.764092 0.657679 -0.473120 8 1 0 0.613498 0.489406 2.020243 9 1 0 1.547924 -0.750267 2.858189 10 1 0 2.556925 1.511424 3.034551 11 1 0 3.660474 0.445475 2.204386 12 1 0 1.753271 2.477341 0.939439 13 6 0 2.488743 2.265752 -1.526432 14 1 0 3.142954 3.128420 -1.367327 15 1 0 2.675271 1.900274 -2.540216 16 1 0 1.449966 2.609410 -1.469529 17 6 0 4.232026 0.716888 -0.698577 18 1 0 4.327075 0.176100 -1.644955 19 1 0 4.886695 1.590426 -0.760817 20 1 0 4.621769 0.078313 0.092839 21 6 0 2.827384 -1.859932 0.801614 22 1 0 2.590522 -2.655443 1.514576 23 1 0 3.103154 -2.328987 -0.145500 24 1 0 3.719766 -1.364119 1.178116 25 6 0 1.679840 -0.678279 -1.833211 26 1 0 1.616947 -0.008497 -2.692473 27 1 0 2.571605 -1.294388 -1.971685 28 6 0 0.393466 -1.592568 -1.923459 29 1 0 -0.471319 -0.925514 -1.919520 30 1 0 0.414172 -2.178796 -2.843217 31 6 0 0.268797 -1.787734 0.566477 32 1 0 0.342021 -2.530017 1.367345 33 6 0 0.455725 -2.419941 -0.724371 34 6 0 0.844252 -3.830073 -0.839349 35 1 0 1.455647 -4.039586 -1.720133 36 1 0 1.282250 -4.239721 0.070475 37 1 0 -0.110644 -4.363208 -0.997482 38 6 0 -1.044298 -1.000235 0.726504 39 1 0 -1.077242 -0.612074 1.745691 40 1 0 -1.082014 -0.134073 0.061782 41 6 0 -2.284512 -1.876895 0.484902 42 1 0 -2.287471 -2.239321 -0.550439 43 1 0 -2.239696 -2.762053 1.132425 44 6 0 -3.556242 -1.105773 0.752410 45 6 0 -4.196028 -0.526539 -0.278074 46 1 0 -3.784679 -0.654158 -1.278184 47 6 0 -3.988009 -1.041386 2.188448 48 1 0 -4.369951 -2.015864 2.515207 49 1 0 -3.144752 -0.798457 2.844139 50 1 0 -4.765492 -0.298996 2.370967 51 6 0 -5.411421 0.324449 -0.213704 52 1 0 -6.140880 0.038591 -0.968127 53 1 0 -5.891980 0.323721 0.762047 54 17 0 -4.988000 2.050180 -0.582152 55 7 0 5.103793 4.715967 -0.631496 56 1 0 6.093467 4.505027 -0.701867 57 1 0 4.881829 5.324169 -1.413050 58 1 0 4.986548 5.275728 0.211114 59 1 0 3.500099 2.624263 0.999751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3005266 0.1286075 0.1074789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0808839751 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000124 -0.000020 0.000270 Rot= 1.000000 -0.000046 0.000011 0.000027 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) = -1298.98546079 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16640988D+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 0.000457560 -0.000720772 0.000052468 2 6 -0.000180811 0.000383089 0.000022220 3 6 0.000145066 -0.000025963 0.000057010 4 6 0.000087821 -0.000173380 -0.000122455 5 6 0.000115977 0.000101078 0.000105060 6 6 0.000483894 0.000408489 -0.000137114 7 1 0.000016499 -0.000180819 -0.000021393 8 1 -0.000300801 0.000148454 -0.000017199 9 1 -0.000027669 -0.000171498 0.000205472 10 1 -0.000064567 -0.000123462 -0.000094301 11 1 0.000043521 -0.000000223 -0.000018425 12 1 -0.000055272 0.000072343 0.000071779 13 6 -0.000056575 0.000339433 0.000198652 14 1 -0.000104854 -0.000140019 -0.000081227 15 1 0.000064282 -0.000080126 -0.000198918 16 1 0.000175172 -0.000065514 0.000015522 17 6 -0.000432906 0.000948346 -0.000744623 18 1 0.000018901 0.000098150 0.000038981 19 1 -0.000112918 -0.000115689 -0.000024837 20 1 0.000178316 -0.000626748 0.000736015 21 6 0.000175105 0.000287958 0.000056097 22 1 -0.000008080 0.000010921 0.000000697 23 1 -0.000061975 -0.000073147 -0.000085695 24 1 -0.000166469 -0.000064574 0.000005113 25 6 -0.000042770 0.000073258 -0.000048904 26 1 0.000018559 0.000022940 0.000003536 27 1 0.000024743 -0.000035896 -0.000015403 28 6 -0.000118784 0.000009403 -0.000038734 29 1 0.000060507 -0.000027112 -0.000012145 30 1 0.000015245 0.000017870 0.000052756 31 6 -0.000057317 0.000133481 0.000228171 32 1 0.000075017 0.000001400 0.000009353 33 6 -0.000012381 -0.000324437 -0.000286090 34 6 -0.000079141 0.000148171 -0.000068913 35 1 0.000026710 0.000093259 0.000116616 36 1 0.000065050 -0.000073658 0.000124830 37 1 -0.000049769 -0.000006548 -0.000065563 38 6 -0.000226958 -0.000093950 -0.000095909 39 1 0.000168096 0.000029574 0.000096229 40 1 0.000016099 -0.000119704 0.000032675 41 6 0.000374512 0.000193462 0.000205024 42 1 -0.000078496 -0.000070818 -0.000195511 43 1 0.000081467 0.000058936 -0.000003573 44 6 -0.001844603 0.000961166 -0.002185061 45 6 0.002045031 -0.001050876 0.002046330 46 1 -0.000110804 -0.000054465 -0.000087464 47 6 -0.000101076 0.000281138 0.000503566 48 1 0.000220004 0.000341059 -0.000057504 49 1 -0.000459516 -0.000082433 -0.000135967 50 1 0.000511201 -0.000526358 -0.000086186 51 6 0.000897641 0.001328583 0.000963998 52 1 -0.001218368 -0.000494543 -0.000983239 53 1 -0.000040406 0.000065962 -0.000223884 54 17 -0.000229272 -0.000755587 0.000204989 55 7 -0.000289153 0.002203752 0.002782684 56 1 0.000020251 -0.000019862 -0.000085963 57 1 0.000060457 -0.000294763 0.000195526 58 1 0.000284182 -0.001948365 -0.002840218 59 1 -0.000395176 -0.000220366 -0.000068954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840218 RMS 0.000569335 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 = 0.18069 NET REACTION COORDINATE UP TO THIS POINT = 83.24983 # 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 2.797117 1.206213 -0.457965 2 6 0 1.699383 0.085668 -0.520253 3 6 0 1.655181 -0.872827 0.693149 4 6 0 1.549370 -0.069670 1.997148 5 6 0 2.690533 0.948626 2.105154 6 6 0 2.684889 1.898254 0.914483 7 1 0 0.762986 0.657446 -0.474844 8 1 0 0.611259 0.492024 2.016983 9 1 0 1.545113 -0.747850 2.857956 10 1 0 2.552591 1.514485 3.031636 11 1 0 3.658741 0.448980 2.204770 12 1 0 1.752888 2.479567 0.935260 13 6 0 2.489672 2.263349 -1.531333 14 1 0 3.142664 3.126756 -1.373944 15 1 0 2.679404 1.895966 -2.544455 16 1 0 1.450569 2.605461 -1.476991 17 6 0 4.231844 0.718067 -0.698571 18 1 0 4.327855 0.164680 -1.637467 19 1 0 4.884320 1.592066 -0.773343 20 1 0 4.623348 0.088921 0.103480 21 6 0 2.828012 -1.856373 0.800595 22 1 0 2.593577 -2.651025 1.515324 23 1 0 3.101885 -2.327343 -0.146494 24 1 0 3.720061 -1.358937 1.174553 25 6 0 1.678276 -0.678733 -1.834239 26 1 0 1.615175 -0.009247 -2.693661 27 1 0 2.570017 -1.294945 -1.972838 28 6 0 0.391901 -1.593672 -1.923825 29 1 0 -0.472713 -0.926639 -1.919353 30 1 0 0.412637 -2.179610 -2.843539 31 6 0 0.269628 -1.787668 0.566473 32 1 0 0.343933 -2.529748 1.367519 33 6 0 0.455126 -2.421189 -0.724718 34 6 0 0.843398 -3.831012 -0.838705 35 1 0 1.450550 -4.042088 -1.721633 36 1 0 1.285825 -4.239284 0.069985 37 1 0 -0.112514 -4.364161 -0.990777 38 6 0 -1.043583 -1.000374 0.726518 39 1 0 -1.073803 -0.610717 1.745421 40 1 0 -1.080958 -0.135670 0.060372 41 6 0 -2.283565 -1.876071 0.486870 42 1 0 -2.288155 -2.241686 -0.547871 43 1 0 -2.238387 -2.759256 1.136844 44 6 0 -3.557103 -1.105034 0.752195 45 6 0 -4.192104 -0.524463 -0.275511 46 1 0 -3.783065 -0.652823 -1.276695 47 6 0 -3.987979 -1.039968 2.189021 48 1 0 -4.375443 -2.012087 2.513856 49 1 0 -3.145405 -0.803078 2.846179 50 1 0 -4.760672 -0.294051 2.371815 51 6 0 -5.410879 0.326167 -0.213450 52 1 0 -6.143556 0.033246 -0.968646 53 1 0 -5.893687 0.325294 0.760721 54 17 0 -4.989393 2.046993 -0.581663 55 7 0 5.109195 4.714309 -0.622978 56 1 0 6.097834 4.495263 -0.687979 57 1 0 4.900862 5.339185 -1.396039 58 1 0 4.986094 5.252008 0.226238 59 1 0 3.497867 2.625420 0.995451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007671 0.1285790 0.1074892 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.3501311786 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000050 -0.000002 0.000102 Rot= 1.000000 0.000019 0.000024 0.000031 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) = -1298.98547176 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17077908D+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 -0.000182572 0.000430868 -0.000076739 2 6 0.000102488 -0.000194654 -0.000110745 3 6 0.000104253 -0.000062129 0.000006613 4 6 -0.000096619 0.000210411 -0.000014897 5 6 -0.000248956 0.000153521 -0.000144298 6 6 -0.000551658 -0.000236604 0.000030358 7 1 -0.000093733 0.000130010 -0.000004249 8 1 0.000181495 -0.000127763 0.000042390 9 1 0.000005749 0.000067464 -0.000092399 10 1 0.000030315 0.000072766 0.000063484 11 1 0.000168289 -0.000114186 0.000019566 12 1 0.000020107 -0.000124568 -0.000017727 13 6 0.000032466 -0.000174801 -0.000103923 14 1 0.000030220 0.000067780 0.000106316 15 1 -0.000099605 0.000004821 0.000112644 16 1 0.000011934 0.000027634 -0.000038079 17 6 0.000502638 -0.000812812 0.000673410 18 1 -0.000011129 0.000058646 0.000005712 19 1 -0.000077392 -0.000076447 0.000166237 20 1 -0.000160634 0.000518716 -0.000790314 21 6 -0.000017468 -0.000158977 -0.000128318 22 1 -0.000023984 -0.000007739 0.000022909 23 1 -0.000019150 0.000053114 0.000106574 24 1 0.000048842 0.000024431 0.000014503 25 6 -0.000048813 -0.000035198 0.000060685 26 1 -0.000027832 0.000005424 -0.000032536 27 1 0.000008105 0.000008318 -0.000001128 28 6 0.000066728 -0.000006223 0.000109396 29 1 -0.000036043 -0.000009877 -0.000013456 30 1 -0.000016698 -0.000044761 -0.000053347 31 6 -0.000001616 -0.000119451 -0.000105555 32 1 0.000020363 0.000030233 0.000004328 33 6 0.000041870 0.000236370 0.000031653 34 6 -0.000067043 -0.000032003 0.000128325 35 1 0.000111873 0.000022331 -0.000057983 36 1 -0.000053585 0.000037783 -0.000000017 37 1 -0.000032532 -0.000056929 -0.000082055 38 6 0.000051033 0.000090219 0.000021556 39 1 -0.000069385 -0.000005866 -0.000051513 40 1 -0.000001918 0.000120592 -0.000003137 41 6 -0.000357706 -0.000159612 -0.000044273 42 1 0.000108272 0.000028464 0.000070879 43 1 -0.000027733 -0.000072998 -0.000026339 44 6 0.001039268 -0.000433666 0.001258396 45 6 -0.001291067 0.000670217 -0.001185395 46 1 0.000048036 0.000037488 0.000076661 47 6 -0.000287276 0.000047857 -0.000142882 48 1 0.000014145 -0.000073940 0.000082663 49 1 0.000165043 0.000066183 -0.000002277 50 1 -0.000020063 -0.000103276 0.000018029 51 6 -0.000444757 -0.001095250 -0.000780564 52 1 0.000972923 0.000395497 0.000810422 53 1 0.000024137 -0.000089712 0.000226878 54 17 -0.000050138 0.000600046 -0.000262086 55 7 0.000630698 -0.000320745 -0.001963344 56 1 -0.000373199 0.000064849 0.000050235 57 1 0.000051241 -0.000689434 0.000914946 58 1 -0.000248212 0.000863853 0.001058429 59 1 0.000445984 0.000293712 0.000035378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963344 RMS 0.000357889 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 = 0.15783 NET REACTION COORDINATE UP TO THIS POINT = 83.40766 # 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 2.797767 1.206880 -0.459381 2 6 0 1.699966 0.086132 -0.521527 3 6 0 1.655670 -0.871430 0.692560 4 6 0 1.549236 -0.066409 1.995631 5 6 0 2.689858 0.952128 2.103251 6 6 0 2.684337 1.900361 0.912013 7 1 0 0.763782 0.659039 -0.476307 8 1 0 0.611334 0.494664 2.014644 9 1 0 1.544594 -0.743527 2.857090 10 1 0 2.552197 1.519027 3.029351 11 1 0 3.658378 0.452052 2.203327 12 1 0 1.752363 2.481057 0.931254 13 6 0 2.491615 2.262132 -1.534265 14 1 0 3.145578 3.125145 -1.377415 15 1 0 2.680687 1.892806 -2.546664 16 1 0 1.452736 2.605636 -1.480795 17 6 0 4.233091 0.717165 -0.698883 18 1 0 4.328942 0.168572 -1.640580 19 1 0 4.884854 1.591914 -0.769286 20 1 0 4.625936 0.087106 0.098938 21 6 0 2.828736 -1.854789 0.800593 22 1 0 2.594315 -2.649562 1.515210 23 1 0 3.103141 -2.325022 -0.146406 24 1 0 3.720574 -1.356826 1.174779 25 6 0 1.677872 -0.678473 -1.835239 26 1 0 1.614332 -0.009426 -2.695053 27 1 0 2.569307 -1.295039 -1.974174 28 6 0 0.391065 -1.592702 -1.923906 29 1 0 -0.473423 -0.925436 -1.919139 30 1 0 0.410678 -2.179065 -2.843535 31 6 0 0.269802 -1.786738 0.566285 32 1 0 0.345173 -2.528726 1.367313 33 6 0 0.454751 -2.419772 -0.724816 34 6 0 0.842205 -3.829948 -0.838990 35 1 0 1.448333 -4.041630 -1.722508 36 1 0 1.284927 -4.238085 0.069478 37 1 0 -0.114205 -4.362555 -0.990024 38 6 0 -1.043896 -1.000099 0.727726 39 1 0 -1.074002 -0.611918 1.747093 40 1 0 -1.082075 -0.134137 0.062842 41 6 0 -2.284023 -1.876685 0.487976 42 1 0 -2.287889 -2.240824 -0.547119 43 1 0 -2.238288 -2.760812 1.136657 44 6 0 -3.556808 -1.106109 0.754593 45 6 0 -4.194722 -0.527393 -0.275171 46 1 0 -3.783568 -0.656164 -1.275133 47 6 0 -3.987613 -1.040570 2.190952 48 1 0 -4.343411 -2.020082 2.526720 49 1 0 -3.151574 -0.770983 2.842909 50 1 0 -4.781963 -0.318313 2.369418 51 6 0 -5.411662 0.322769 -0.213025 52 1 0 -6.140903 0.033204 -0.967550 53 1 0 -5.894095 0.322847 0.761564 54 17 0 -4.991514 2.047256 -0.582558 55 7 0 5.113961 4.707497 -0.615573 56 1 0 6.101178 4.484343 -0.680065 57 1 0 4.907754 5.331124 -1.388505 58 1 0 4.994807 5.248682 0.234690 59 1 0 3.498886 2.627698 0.992241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010072 0.1284985 0.1074707 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.2122772693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000166 0.000007 0.000041 Rot= 1.000000 0.000022 0.000002 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) = -1298.98549105 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16924431D+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 0.000112627 -0.000277771 0.000004221 2 6 -0.000171874 0.000123055 -0.000032406 3 6 0.000045691 0.000081224 -0.000032097 4 6 0.000041173 -0.000123649 -0.000017063 5 6 0.000131532 -0.000032235 0.000052591 6 6 0.000388478 0.000141957 -0.000086533 7 1 0.000027138 -0.000070237 0.000011191 8 1 -0.000120809 0.000037470 -0.000004524 9 1 0.000027309 -0.000006699 -0.000009577 10 1 0.000000659 -0.000036499 -0.000016630 11 1 -0.000090270 0.000080244 -0.000009974 12 1 -0.000104205 0.000075721 0.000027166 13 6 0.000017046 0.000118108 -0.000083041 14 1 -0.000068278 -0.000013658 0.000004600 15 1 -0.000021036 0.000034618 0.000047588 16 1 0.000120445 -0.000013973 -0.000001282 17 6 -0.000169005 0.000472866 -0.000376520 18 1 0.000070513 0.000006259 0.000043389 19 1 0.000039841 0.000001576 -0.000032794 20 1 -0.000045037 -0.000376573 0.000280554 21 6 -0.000058238 0.000038172 0.000053704 22 1 -0.000010180 -0.000000158 0.000004321 23 1 -0.000003423 -0.000063757 -0.000030950 24 1 -0.000044360 -0.000025528 0.000020658 25 6 0.000000562 -0.000016361 -0.000018782 26 1 0.000005521 0.000003562 0.000025206 27 1 0.000018718 -0.000012491 -0.000010356 28 6 -0.000033223 0.000001831 -0.000034616 29 1 0.000003057 0.000012215 -0.000000573 30 1 0.000016076 0.000012191 0.000014917 31 6 0.000013004 0.000048187 0.000128407 32 1 -0.000011352 0.000014226 -0.000015059 33 6 0.000013730 -0.000072428 -0.000026707 34 6 -0.000102134 0.000053176 0.000073509 35 1 0.000120814 0.000027313 -0.000020428 36 1 0.000010230 -0.000013313 0.000044991 37 1 -0.000020349 -0.000040669 -0.000077334 38 6 0.000028308 0.000000491 -0.000007895 39 1 -0.000008735 0.000009347 0.000006798 40 1 -0.000011977 -0.000057881 0.000036256 41 6 0.000199629 0.000070226 0.000041764 42 1 -0.000019422 0.000003650 -0.000009518 43 1 0.000033400 -0.000009823 0.000007650 44 6 -0.000723826 0.000298521 -0.000674004 45 6 0.000749370 -0.000298722 0.000794486 46 1 -0.000057755 0.000002591 -0.000149737 47 6 0.000281967 0.000014667 -0.000375272 48 1 -0.000151742 -0.000598616 0.000124672 49 1 0.000488716 0.000153862 0.000358184 50 1 -0.000458262 0.000411071 -0.000009913 51 6 0.000516976 0.000676642 0.000554911 52 1 -0.000766474 -0.000295207 -0.000681370 53 1 0.000017862 -0.000033553 -0.000018722 54 17 -0.000087477 -0.000343063 0.000040968 55 7 0.000265808 0.000100887 0.000725791 56 1 0.000098367 -0.000064912 -0.000109252 57 1 -0.000152063 0.000037046 0.000060594 58 1 -0.000141100 -0.000152593 -0.000620362 59 1 -0.000251959 -0.000112603 0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794486 RMS 0.000218673 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 = 0.16485 NET REACTION COORDINATE UP TO THIS POINT = 83.57251 # 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 2.797875 1.206163 -0.459332 2 6 0 1.699639 0.086343 -0.521400 3 6 0 1.655524 -0.871482 0.692582 4 6 0 1.549689 -0.067339 1.996000 5 6 0 2.690546 0.951294 2.103677 6 6 0 2.684919 1.899857 0.912332 7 1 0 0.763517 0.658355 -0.475739 8 1 0 0.611606 0.494430 2.015162 9 1 0 1.545636 -0.744561 2.857038 10 1 0 2.552742 1.517685 3.029943 11 1 0 3.658736 0.452510 2.203354 12 1 0 1.751911 2.480177 0.932009 13 6 0 2.491452 2.263867 -1.532700 14 1 0 3.146446 3.125265 -1.374985 15 1 0 2.676936 1.896047 -2.546143 16 1 0 1.453914 2.609792 -1.475884 17 6 0 4.232605 0.718068 -0.700196 18 1 0 4.332668 0.184990 -1.650058 19 1 0 4.888234 1.591622 -0.752472 20 1 0 4.617926 0.069043 0.089591 21 6 0 2.827673 -1.856033 0.801481 22 1 0 2.590552 -2.652103 1.513728 23 1 0 3.104904 -2.325155 -0.145646 24 1 0 3.718558 -1.359991 1.180001 25 6 0 1.678154 -0.678618 -1.834978 26 1 0 1.615025 -0.009271 -2.694491 27 1 0 2.569707 -1.295165 -1.973652 28 6 0 0.391120 -1.592506 -1.923735 29 1 0 -0.472961 -0.924749 -1.918735 30 1 0 0.410911 -2.178579 -2.843373 31 6 0 0.269649 -1.786627 0.566806 32 1 0 0.344543 -2.528919 1.367454 33 6 0 0.454634 -2.419866 -0.724490 34 6 0 0.842769 -3.829626 -0.839162 35 1 0 1.454242 -4.038752 -1.719712 36 1 0 1.280362 -4.240218 0.070703 37 1 0 -0.112325 -4.361836 -0.998282 38 6 0 -1.043803 -1.000054 0.728641 39 1 0 -1.074215 -0.613775 1.748815 40 1 0 -1.081375 -0.133212 0.065301 41 6 0 -2.283726 -1.875645 0.486936 42 1 0 -2.288165 -2.238217 -0.548886 43 1 0 -2.237933 -2.761004 1.134015 44 6 0 -3.558653 -1.106206 0.753221 45 6 0 -4.193666 -0.526024 -0.274279 46 1 0 -3.786652 -0.655839 -1.276364 47 6 0 -3.986253 -1.040633 2.190826 48 1 0 -4.309933 -2.029860 2.536343 49 1 0 -3.155707 -0.738011 2.838437 50 1 0 -4.804246 -0.341280 2.364899 51 6 0 -5.412124 0.325617 -0.212821 52 1 0 -6.147609 0.030296 -0.967115 53 1 0 -5.893146 0.325288 0.762517 54 17 0 -4.991537 2.046139 -0.583134 55 7 0 5.114627 4.706372 -0.613997 56 1 0 6.103932 4.492849 -0.689669 57 1 0 4.884228 5.296578 -1.406645 58 1 0 5.002387 5.279673 0.212738 59 1 0 3.496303 2.628225 0.993035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010242 0.1285037 0.1074764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.2562641853 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000093 0.000027 -0.000187 Rot= 1.000000 0.000047 -0.000023 -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) = -1298.98547875 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17042273D+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 -0.000141383 0.000664234 -0.000103075 2 6 0.000273997 -0.000291259 -0.000076375 3 6 0.000110003 -0.000176379 0.000076869 4 6 -0.000117063 0.000351201 -0.000133759 5 6 -0.000335974 0.000275222 -0.000191955 6 6 -0.000935505 -0.000360055 0.000075992 7 1 -0.000162973 0.000162862 -0.000036298 8 1 0.000154955 -0.000152447 0.000059761 9 1 -0.000038905 -0.000110295 0.000106276 10 1 -0.000021275 0.000044069 0.000015584 11 1 0.000403592 -0.000282156 0.000036759 12 1 0.000144208 -0.000238031 -0.000019380 13 6 -0.000130642 -0.000272368 0.000128013 14 1 0.000177195 0.000124620 0.000023319 15 1 0.000044207 0.000005059 -0.000021338 16 1 -0.000124167 -0.000014759 -0.000009702 17 6 0.000674660 -0.000914767 0.000964932 18 1 -0.000104874 -0.000077831 -0.000194582 19 1 -0.000152752 -0.000199723 0.000166811 20 1 -0.000330260 0.000939260 -0.000923607 21 6 -0.000020031 -0.000122879 -0.000138777 22 1 -0.000033255 -0.000002108 0.000017082 23 1 -0.000080062 0.000087517 0.000126936 24 1 0.000070528 0.000036826 0.000042512 25 6 -0.000040346 0.000025092 0.000048912 26 1 -0.000012691 -0.000003674 -0.000059991 27 1 0.000001398 0.000018667 0.000022386 28 6 0.000071432 0.000008253 0.000151268 29 1 -0.000032717 -0.000023993 -0.000014500 30 1 -0.000026546 -0.000057624 -0.000059942 31 6 -0.000079812 -0.000068048 -0.000139928 32 1 0.000051927 0.000013384 0.000048301 33 6 -0.000002417 0.000240404 -0.000007523 34 6 0.000031518 0.000002368 0.000063715 35 1 0.000105414 0.000008582 -0.000020323 36 1 -0.000011931 0.000029476 0.000008607 37 1 -0.000119273 -0.000103214 -0.000072578 38 6 -0.000018202 0.000074328 0.000102780 39 1 0.000007872 0.000007365 -0.000066637 40 1 -0.000008589 0.000109144 -0.000060399 41 6 -0.000404230 -0.000061128 -0.000137033 42 1 0.000120680 0.000022467 0.000068169 43 1 -0.000032601 0.000029304 -0.000007654 44 6 0.001443644 -0.000723515 0.001579126 45 6 -0.001785108 0.000947768 -0.001746008 46 1 0.000166426 0.000054208 0.000289200 47 6 -0.000267216 0.000011863 0.000398845 48 1 0.000133082 0.000575079 -0.000142407 49 1 -0.000436618 -0.000157081 -0.000327032 50 1 0.000547708 -0.000466764 -0.000030159 51 6 -0.001334705 -0.001644339 -0.001214742 52 1 0.001863105 0.000830974 0.001578728 53 1 0.000013800 0.000065043 -0.000004626 54 17 -0.000050470 0.000392349 -0.000265578 55 7 0.000660979 -0.000747067 -0.001747510 56 1 -0.000594131 0.000232151 0.000113266 57 1 0.000146724 -0.000309572 0.000116828 58 1 -0.000120206 0.000772133 0.001543403 59 1 0.000687874 0.000419801 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863105 RMS 0.000488877 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 = 0.18359 NET REACTION COORDINATE UP TO THIS POINT = 83.75610 # 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 2.798160 1.207246 -0.457998 2 6 0 1.700821 0.086018 -0.520710 3 6 0 1.655835 -0.871738 0.693525 4 6 0 1.549681 -0.067131 1.996887 5 6 0 2.691545 0.950669 2.104243 6 6 0 2.685024 1.899751 0.913899 7 1 0 0.764251 0.658538 -0.475590 8 1 0 0.611978 0.494182 2.016741 9 1 0 1.544958 -0.745471 2.858061 10 1 0 2.554893 1.516306 3.031094 11 1 0 3.660300 0.449509 2.202716 12 1 0 1.752092 2.478532 0.934189 13 6 0 2.491278 2.263993 -1.530257 14 1 0 3.148086 3.124620 -1.371970 15 1 0 2.676943 1.897538 -2.544252 16 1 0 1.454082 2.610438 -1.472287 17 6 0 4.232934 0.717743 -0.700163 18 1 0 4.333802 0.201452 -1.660015 19 1 0 4.889810 1.590750 -0.734895 20 1 0 4.613886 0.058145 0.078681 21 6 0 2.827105 -1.857216 0.803159 22 1 0 2.587027 -2.654897 1.512660 23 1 0 3.106064 -2.323805 -0.144358 24 1 0 3.717520 -1.363142 1.185818 25 6 0 1.679792 -0.678249 -1.834389 26 1 0 1.617420 -0.009106 -2.694187 27 1 0 2.571437 -1.294864 -1.972132 28 6 0 0.392513 -1.591777 -1.923908 29 1 0 -0.471554 -0.923920 -1.920237 30 1 0 0.412640 -2.178521 -2.843301 31 6 0 0.268636 -1.785954 0.566301 32 1 0 0.342885 -2.528128 1.367224 33 6 0 0.454544 -2.418765 -0.724485 34 6 0 0.842580 -3.828835 -0.839248 35 1 0 1.459618 -4.036034 -1.716512 36 1 0 1.274372 -4.241598 0.072281 37 1 0 -0.111676 -4.360642 -1.006310 38 6 0 -1.044392 -0.998774 0.727785 39 1 0 -1.074434 -0.612210 1.747792 40 1 0 -1.082285 -0.131971 0.063922 41 6 0 -2.284261 -1.874823 0.485610 42 1 0 -2.287829 -2.235619 -0.550712 43 1 0 -2.238469 -2.760878 1.131470 44 6 0 -3.558033 -1.106315 0.753440 45 6 0 -4.197369 -0.528412 -0.276288 46 1 0 -3.785565 -0.657346 -1.275921 47 6 0 -3.986187 -1.040515 2.190362 48 1 0 -4.296571 -2.032112 2.539318 49 1 0 -3.160260 -0.724060 2.836464 50 1 0 -4.812603 -0.351395 2.361462 51 6 0 -5.414501 0.321961 -0.215062 52 1 0 -6.140151 0.035638 -0.971296 53 1 0 -5.899716 0.323011 0.757468 54 17 0 -4.992953 2.046813 -0.581407 55 7 0 5.119590 4.705171 -0.616972 56 1 0 6.109426 4.507157 -0.704523 57 1 0 4.864005 5.260838 -1.428377 58 1 0 5.013967 5.306374 0.194759 59 1 0 3.499074 2.628295 0.994161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3010756 0.1284339 0.1074340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0861278297 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000047 0.000066 -0.000310 Rot= 1.000000 0.000070 -0.000005 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) = -1298.98547022 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17433815D+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 0.000107807 -0.000549499 0.000059025 2 6 -0.000204088 0.000259194 0.000052664 3 6 0.000035886 0.000099135 -0.000092661 4 6 0.000176891 -0.000364264 0.000193760 5 6 0.000282291 -0.000413589 0.000070447 6 6 0.000690001 0.000131625 0.000032544 7 1 0.000081760 -0.000105729 -0.000005319 8 1 -0.000107519 0.000085401 -0.000020315 9 1 0.000049936 0.000245116 -0.000238197 10 1 0.000032810 0.000042539 0.000039548 11 1 -0.000401447 0.000271897 -0.000044667 12 1 -0.000178917 0.000198231 0.000011622 13 6 0.000330235 0.000426052 -0.000117809 14 1 -0.000220964 -0.000080883 -0.000032679 15 1 -0.000074297 -0.000051168 0.000049831 16 1 -0.000116341 0.000085578 -0.000064366 17 6 -0.000321708 0.000493830 -0.000651794 18 1 -0.000029430 0.000000937 0.000362506 19 1 0.000091481 0.000038723 -0.000093017 20 1 0.000158697 -0.000425283 0.000400505 21 6 -0.000109019 -0.000074964 0.000069950 22 1 0.000019007 0.000002953 -0.000000475 23 1 -0.000000101 -0.000024739 -0.000016129 24 1 -0.000023901 0.000020801 -0.000005141 25 6 -0.000001987 -0.000083731 0.000000141 26 1 0.000001407 0.000010067 0.000007989 27 1 -0.000008435 -0.000027762 -0.000031731 28 6 0.000049185 0.000008122 -0.000024120 29 1 0.000007357 -0.000013440 0.000008773 30 1 0.000009356 0.000014701 0.000009138 31 6 0.000000370 0.000012139 0.000157910 32 1 0.000016928 0.000029815 -0.000012053 33 6 0.000066538 -0.000098637 -0.000078878 34 6 -0.000119834 0.000026868 -0.000028962 35 1 0.000077626 -0.000006725 0.000010604 36 1 0.000027715 0.000034174 0.000033048 37 1 0.000031007 0.000003220 -0.000044263 38 6 0.000028088 0.000115437 -0.000011354 39 1 -0.000052993 0.000006366 -0.000031998 40 1 0.000037974 -0.000047117 0.000061241 41 6 0.000117725 0.000098889 -0.000052770 42 1 0.000022525 -0.000028257 0.000031791 43 1 0.000059328 -0.000051853 0.000045042 44 6 -0.000778535 0.000498836 -0.000810181 45 6 0.000777250 -0.000398478 0.001186538 46 1 -0.000138039 0.000023260 -0.000204826 47 6 -0.000056488 0.000051764 0.000168603 48 1 -0.000007059 0.000251776 0.000039059 49 1 -0.000143242 -0.000124559 -0.000119558 50 1 0.000212674 -0.000225460 0.000003334 51 6 0.001606290 0.001122407 0.000941468 52 1 -0.001714865 -0.000783307 -0.001570812 53 1 -0.000065029 -0.000249353 0.000359540 54 17 0.000035416 -0.000177310 0.000016457 55 7 -0.001044565 0.001324296 -0.000395372 56 1 0.000910979 -0.000261976 0.000065537 57 1 0.000309904 -0.000466047 0.001519423 58 1 -0.000073131 -0.000629821 -0.001189556 59 1 -0.000470512 -0.000270197 -0.000019036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714865 RMS 0.000392976 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 = 0.16456 NET REACTION COORDINATE UP TO THIS POINT = 83.92066 # 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 2.797979 1.207462 -0.457826 2 6 0 1.700537 0.086433 -0.520350 3 6 0 1.656110 -0.871884 0.693428 4 6 0 1.550580 -0.068037 1.997201 5 6 0 2.692016 0.949917 2.104747 6 6 0 2.685613 1.899349 0.914543 7 1 0 0.764085 0.658791 -0.474773 8 1 0 0.612767 0.493359 2.017405 9 1 0 1.546358 -0.746322 2.857966 10 1 0 2.555307 1.515728 3.031567 11 1 0 3.660491 0.449334 2.203336 12 1 0 1.753160 2.479365 0.935131 13 6 0 2.490979 2.264845 -1.530213 14 1 0 3.146514 3.126456 -1.372397 15 1 0 2.677565 1.897796 -2.543855 16 1 0 1.453073 2.609947 -1.473677 17 6 0 4.232631 0.717905 -0.699805 18 1 0 4.330620 0.184383 -1.649958 19 1 0 4.887443 1.591401 -0.753486 20 1 0 4.619120 0.072625 0.089025 21 6 0 2.827693 -1.857107 0.801966 22 1 0 2.590041 -2.653174 1.514069 23 1 0 3.104146 -2.325784 -0.145322 24 1 0 3.719095 -1.361535 1.180351 25 6 0 1.679164 -0.677674 -1.834239 26 1 0 1.616207 -0.008202 -2.693763 27 1 0 2.570683 -1.294247 -1.972806 28 6 0 0.392093 -1.591399 -1.923601 29 1 0 -0.472136 -0.923771 -1.919286 30 1 0 0.411989 -2.177766 -2.843203 31 6 0 0.269041 -1.785832 0.566585 32 1 0 0.343413 -2.528087 1.367416 33 6 0 0.454707 -2.418636 -0.724425 34 6 0 0.842876 -3.828586 -0.839227 35 1 0 1.455159 -4.037417 -1.719311 36 1 0 1.279745 -4.239394 0.070819 37 1 0 -0.112152 -4.361023 -0.999254 38 6 0 -1.044062 -0.998540 0.727855 39 1 0 -1.074499 -0.611430 1.747623 40 1 0 -1.081764 -0.132122 0.063718 41 6 0 -2.284033 -1.874574 0.486173 42 1 0 -2.287581 -2.236769 -0.549629 43 1 0 -2.238164 -2.759984 1.133123 44 6 0 -3.558009 -1.105605 0.753510 45 6 0 -4.197053 -0.527650 -0.275707 46 1 0 -3.786771 -0.656662 -1.276086 47 6 0 -3.986121 -1.039671 2.190621 48 1 0 -4.314994 -2.026594 2.534782 49 1 0 -3.155167 -0.742227 2.838561 50 1 0 -4.799632 -0.336751 2.365056 51 6 0 -5.414917 0.322185 -0.213734 52 1 0 -6.144363 0.032209 -0.968108 53 1 0 -5.897320 0.322930 0.760627 54 17 0 -4.994829 2.045862 -0.583301 55 7 0 5.120846 4.704838 -0.620507 56 1 0 6.108895 4.491024 -0.695921 57 1 0 4.892259 5.299214 -1.410036 58 1 0 5.008731 5.272808 0.212203 59 1 0 3.499499 2.627191 0.995239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3011190 0.1283965 0.1074159 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0752442068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000128 -0.000034 0.000305 Rot= 1.000000 -0.000035 0.000013 0.000034 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) = -1298.98550877 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16977468D+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 0.000084291 -0.000220939 0.000017604 2 6 -0.000078883 0.000118112 0.000019321 3 6 0.000030135 0.000045564 -0.000059553 4 6 0.000031059 -0.000110811 0.000049745 5 6 0.000084507 -0.000137924 0.000037661 6 6 0.000255320 0.000077620 -0.000037490 7 1 0.000018106 -0.000049515 -0.000007404 8 1 -0.000046847 0.000018126 0.000006325 9 1 0.000020996 0.000091566 -0.000081049 10 1 0.000012725 0.000001232 0.000016432 11 1 -0.000123970 0.000097978 -0.000018158 12 1 -0.000078734 0.000061355 0.000024265 13 6 0.000137411 0.000132993 -0.000085292 14 1 -0.000091916 -0.000044449 -0.000001994 15 1 -0.000035855 -0.000006309 0.000037082 16 1 -0.000037882 0.000028817 -0.000013240 17 6 -0.000157659 0.000205172 -0.000222666 18 1 -0.000027149 -0.000015212 0.000046464 19 1 0.000083376 0.000070875 -0.000003569 20 1 0.000077417 -0.000225001 0.000210047 21 6 -0.000041361 0.000012424 -0.000027647 22 1 -0.000002162 0.000003382 0.000004012 23 1 -0.000015990 -0.000007634 0.000016816 24 1 -0.000016526 -0.000005463 0.000004516 25 6 -0.000041517 -0.000012085 -0.000021249 26 1 0.000009727 -0.000001525 0.000008519 27 1 0.000000968 -0.000011716 -0.000005440 28 6 -0.000021109 0.000006330 -0.000005107 29 1 0.000006448 -0.000003699 -0.000006155 30 1 0.000011521 -0.000000157 0.000001777 31 6 -0.000005512 -0.000014703 0.000095846 32 1 0.000009482 0.000019795 0.000001037 33 6 0.000052198 -0.000040477 -0.000072163 34 6 -0.000090183 0.000016115 0.000037324 35 1 0.000093756 0.000013914 -0.000009320 36 1 0.000005217 0.000015998 0.000040757 37 1 -0.000016123 -0.000027690 -0.000062403 38 6 0.000007010 0.000035385 0.000007364 39 1 -0.000014979 0.000009520 -0.000010054 40 1 0.000022279 0.000020601 0.000004602 41 6 0.000006520 0.000039907 0.000028107 42 1 0.000011109 0.000000128 -0.000000059 43 1 0.000020168 -0.000002492 0.000002509 44 6 -0.000346748 0.000234240 -0.000400958 45 6 0.000341418 -0.000193087 0.000568848 46 1 -0.000056387 0.000014040 -0.000090447 47 6 0.000018263 0.000031199 -0.000013146 48 1 -0.000025773 -0.000021508 0.000033867 49 1 0.000032185 -0.000011961 0.000019266 50 1 0.000007905 -0.000021275 0.000007780 51 6 0.000694261 0.000405797 0.000447202 52 1 -0.000663564 -0.000307856 -0.000634534 53 1 -0.000024775 -0.000105438 0.000120523 54 17 -0.000041488 -0.000086368 -0.000039236 55 7 -0.000243734 -0.000038416 0.000018069 56 1 0.000428969 -0.000074548 -0.000008333 57 1 -0.000025272 0.000038460 0.000048703 58 1 -0.000078484 0.000015658 -0.000023371 59 1 -0.000164163 -0.000084044 -0.000022350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694261 RMS 0.000141718 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 = 0.16482 NET REACTION COORDINATE UP TO THIS POINT = 84.08549 # 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 2.797632 1.208802 -0.455967 2 6 0 1.699979 0.088291 -0.519387 3 6 0 1.656365 -0.871403 0.693257 4 6 0 1.552494 -0.069572 1.998271 5 6 0 2.694335 0.947762 2.106364 6 6 0 2.686985 1.898918 0.917595 7 1 0 0.763561 0.660174 -0.472930 8 1 0 0.614851 0.492273 2.020080 9 1 0 1.549231 -0.748638 2.857942 10 1 0 2.559459 1.512405 3.034262 11 1 0 3.662383 0.447138 2.203027 12 1 0 1.754535 2.479412 0.940055 13 6 0 2.489871 2.268535 -1.526560 14 1 0 3.146001 3.129235 -1.368398 15 1 0 2.674394 1.902613 -2.540948 16 1 0 1.452185 2.614653 -1.467970 17 6 0 4.231808 0.719821 -0.700166 18 1 0 4.329117 0.191948 -1.653455 19 1 0 4.888074 1.593036 -0.747969 20 1 0 4.617158 0.067944 0.084786 21 6 0 2.827316 -1.857244 0.800137 22 1 0 2.589213 -2.654094 1.511236 23 1 0 3.103727 -2.324873 -0.147549 24 1 0 3.718857 -1.362729 1.179513 25 6 0 1.678253 -0.674994 -1.833905 26 1 0 1.615340 -0.004833 -2.692793 27 1 0 2.569756 -1.291453 -1.973080 28 6 0 0.391415 -1.588829 -1.923578 29 1 0 -0.472851 -0.921328 -1.919059 30 1 0 0.411688 -2.174712 -2.843420 31 6 0 0.268573 -1.784618 0.566582 32 1 0 0.342920 -2.527258 1.367077 33 6 0 0.454250 -2.416752 -0.724877 34 6 0 0.843145 -3.826353 -0.840957 35 1 0 1.458640 -4.033406 -1.719137 36 1 0 1.277145 -4.238728 0.069771 37 1 0 -0.111101 -4.358553 -1.005928 38 6 0 -1.044292 -0.996989 0.728396 39 1 0 -1.074310 -0.609426 1.747986 40 1 0 -1.082196 -0.130833 0.063969 41 6 0 -2.284394 -1.873254 0.487888 42 1 0 -2.288458 -2.235575 -0.547857 43 1 0 -2.237763 -2.758700 1.135030 44 6 0 -3.558685 -1.104812 0.755866 45 6 0 -4.198646 -0.528484 -0.272911 46 1 0 -3.790111 -0.658869 -1.273970 47 6 0 -3.985344 -1.037918 2.193507 48 1 0 -4.320575 -2.022636 2.537162 49 1 0 -3.151971 -0.746837 2.840844 50 1 0 -4.793868 -0.329919 2.369686 51 6 0 -5.417150 0.320568 -0.211616 52 1 0 -6.150479 0.024638 -0.963987 53 1 0 -5.896781 0.323078 0.764425 54 17 0 -4.999210 2.042221 -0.589249 55 7 0 5.132723 4.697562 -0.624175 56 1 0 6.120978 4.480831 -0.703475 57 1 0 4.900471 5.286323 -1.416684 58 1 0 5.025906 5.272790 0.204153 59 1 0 3.500350 2.626494 0.998735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3014339 0.1282395 0.1073677 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.9593681697 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000199 0.000077 0.000109 Rot= 1.000000 0.000047 -0.000022 0.000069 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) = -1298.98551243 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17205973D+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 0.000023028 0.000221228 -0.000045157 2 6 0.000081422 -0.000076772 -0.000020975 3 6 -0.000041077 0.000020500 -0.000006167 4 6 -0.000089547 0.000161106 -0.000022345 5 6 -0.000114781 0.000096597 -0.000000750 6 6 -0.000216356 -0.000011955 -0.000080412 7 1 -0.000073430 0.000053910 0.000006721 8 1 0.000007346 -0.000026743 0.000037640 9 1 -0.000034348 -0.000088991 0.000077835 10 1 -0.000064653 -0.000044744 -0.000026611 11 1 0.000178930 -0.000091912 -0.000010624 12 1 0.000029090 -0.000074538 0.000017415 13 6 -0.000123089 -0.000115772 0.000052038 14 1 0.000060695 0.000054266 0.000015359 15 1 -0.000015151 0.000013920 0.000015684 16 1 0.000082732 -0.000053599 -0.000002123 17 6 0.000165937 -0.000067810 0.000087529 18 1 0.000022264 -0.000012999 -0.000026147 19 1 -0.000095908 -0.000129677 -0.000001450 20 1 -0.000049585 0.000129459 -0.000105298 21 6 0.000024413 -0.000059602 0.000048332 22 1 0.000001337 0.000000739 -0.000007382 23 1 -0.000000915 -0.000025495 -0.000047264 24 1 0.000005295 0.000001664 -0.000000210 25 6 0.000020740 0.000038012 0.000047375 26 1 -0.000018572 0.000019334 -0.000046587 27 1 0.000011565 0.000001941 0.000003040 28 6 0.000015076 0.000039757 -0.000012365 29 1 -0.000034348 -0.000008614 -0.000001406 30 1 -0.000012985 -0.000017384 -0.000031179 31 6 -0.000036511 -0.000064041 0.000023553 32 1 0.000012250 0.000029424 -0.000011781 33 6 0.000038680 0.000050177 -0.000012202 34 6 -0.000083561 -0.000004149 0.000169163 35 1 0.000115681 0.000029470 -0.000085004 36 1 -0.000026285 0.000008720 0.000012743 37 1 -0.000037110 -0.000060931 -0.000044475 38 6 0.000004661 0.000004458 0.000033156 39 1 0.000014731 0.000018179 0.000007782 40 1 -0.000005343 0.000022061 -0.000010301 41 6 -0.000007973 -0.000058020 0.000077657 42 1 0.000001073 -0.000019069 -0.000001054 43 1 0.000020276 0.000082657 -0.000058583 44 6 0.000020610 -0.000022213 0.000081774 45 6 0.000006994 0.000029906 -0.000176065 46 1 0.000013641 0.000018910 0.000012429 47 6 0.000067118 0.000092864 -0.000121449 48 1 -0.000039644 -0.000178576 0.000024604 49 1 0.000126706 0.000030018 0.000106790 50 1 -0.000085865 0.000069866 -0.000013131 51 6 -0.000568269 -0.000406795 -0.000410270 52 1 0.000602679 0.000287998 0.000581848 53 1 -0.000007071 0.000077364 -0.000047616 54 17 -0.000116674 -0.000021482 -0.000047378 55 7 0.000560197 -0.000287322 -0.000034909 56 1 -0.000538800 0.000220754 0.000077238 57 1 0.000050818 0.000047281 -0.000127492 58 1 0.000010982 -0.000033997 0.000119246 59 1 0.000140881 0.000090663 -0.000040787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602679 RMS 0.000128910 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 = 0.17920 NET REACTION COORDINATE UP TO THIS POINT = 84.26468 # 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 2.797694 1.211027 -0.455923 2 6 0 1.699682 0.090371 -0.519281 3 6 0 1.656033 -0.869675 0.693294 4 6 0 1.552258 -0.067878 1.998505 5 6 0 2.694667 0.949072 2.106631 6 6 0 2.687716 1.900567 0.917779 7 1 0 0.763419 0.662821 -0.472349 8 1 0 0.614865 0.493946 2.020781 9 1 0 1.548680 -0.747487 2.858290 10 1 0 2.559101 1.513018 3.034592 11 1 0 3.662998 0.447525 2.203544 12 1 0 1.755773 2.481344 0.940836 13 6 0 2.488873 2.270730 -1.525215 14 1 0 3.146265 3.130912 -1.367698 15 1 0 2.670916 1.905414 -2.540257 16 1 0 1.451916 2.617505 -1.464490 17 6 0 4.231843 0.721517 -0.701054 18 1 0 4.328555 0.192098 -1.653579 19 1 0 4.886944 1.594822 -0.751439 20 1 0 4.618450 0.072212 0.084711 21 6 0 2.827306 -1.855502 0.799364 22 1 0 2.590031 -2.652332 1.510654 23 1 0 3.102608 -2.323242 -0.148707 24 1 0 3.719398 -1.360931 1.177465 25 6 0 1.677140 -0.672079 -1.834228 26 1 0 1.613211 -0.001424 -2.692808 27 1 0 2.568730 -1.288171 -1.974449 28 6 0 0.390547 -1.586493 -1.923685 29 1 0 -0.474282 -0.919495 -1.918700 30 1 0 0.410614 -2.172064 -2.843807 31 6 0 0.268667 -1.783474 0.566294 32 1 0 0.343443 -2.526284 1.366556 33 6 0 0.454008 -2.414950 -0.725290 34 6 0 0.842947 -3.824581 -0.841410 35 1 0 1.458524 -4.031069 -1.719890 36 1 0 1.276624 -4.236916 0.069375 37 1 0 -0.111098 -4.357144 -1.006646 38 6 0 -1.044234 -0.996023 0.728736 39 1 0 -1.073513 -0.607491 1.748039 40 1 0 -1.082831 -0.130326 0.063620 41 6 0 -2.284110 -1.873206 0.489455 42 1 0 -2.288284 -2.237540 -0.545685 43 1 0 -2.237225 -2.757380 1.137886 44 6 0 -3.558478 -1.104718 0.756285 45 6 0 -4.199941 -0.530960 -0.273226 46 1 0 -3.792787 -0.662253 -1.274729 47 6 0 -3.983478 -1.034817 2.194334 48 1 0 -4.330278 -2.016523 2.536760 49 1 0 -3.146068 -0.755033 2.841961 50 1 0 -4.783579 -0.317274 2.372087 51 6 0 -5.419773 0.316263 -0.210705 52 1 0 -6.151449 0.021492 -0.960619 53 1 0 -5.898402 0.320719 0.765588 54 17 0 -5.003952 2.038558 -0.591014 55 7 0 5.145716 4.685600 -0.623351 56 1 0 6.131769 4.465940 -0.702380 57 1 0 4.917763 5.280423 -1.413156 58 1 0 5.040195 5.255198 0.208908 59 1 0 3.502537 2.627447 0.998284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019577 0.1280929 0.1073400 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.9473606130 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000224 0.000099 0.000099 Rot= 1.000000 0.000024 -0.000002 0.000062 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) = -1298.98551508 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17538074D+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 -0.000007807 -0.000320234 0.000055029 2 6 -0.000052740 0.000066880 0.000063918 3 6 0.000073195 0.000025281 -0.000094506 4 6 0.000104470 -0.000164997 0.000050032 5 6 0.000156750 -0.000200951 -0.000109856 6 6 0.000245209 0.000004054 0.000113008 7 1 -0.000007185 -0.000029403 0.000019349 8 1 -0.000097157 0.000064244 -0.000006486 9 1 0.000012281 0.000092361 -0.000119938 10 1 0.000017130 0.000088893 0.000066100 11 1 -0.000220776 0.000144296 -0.000043789 12 1 -0.000063450 0.000056178 0.000007176 13 6 0.000178350 0.000170641 -0.000142782 14 1 -0.000048950 -0.000056568 -0.000067405 15 1 0.000036454 0.000008638 0.000021082 16 1 -0.000134917 0.000036929 0.000012715 17 6 -0.000204118 0.000085706 -0.000129759 18 1 -0.000023547 -0.000036174 0.000018276 19 1 0.000142417 0.000143971 -0.000009329 20 1 0.000025580 -0.000122498 0.000113424 21 6 0.000019312 0.000019493 -0.000036365 22 1 -0.000012359 -0.000018434 0.000032584 23 1 -0.000013968 0.000004548 0.000003825 24 1 -0.000029678 0.000000567 0.000001299 25 6 -0.000021057 0.000009101 0.000000011 26 1 0.000002973 -0.000024920 0.000028763 27 1 0.000011977 -0.000002966 -0.000003027 28 6 -0.000013107 0.000013576 -0.000018739 29 1 0.000052932 -0.000047618 0.000015509 30 1 0.000004760 0.000002008 0.000003429 31 6 -0.000050053 0.000122707 0.000171905 32 1 0.000003555 0.000015566 -0.000001092 33 6 0.000018500 -0.000006053 -0.000059508 34 6 -0.000101032 0.000040673 -0.000063222 35 1 0.000077842 -0.000001719 0.000038175 36 1 0.000042886 -0.000012875 0.000034599 37 1 -0.000023150 -0.000022028 -0.000054093 38 6 -0.000031575 -0.000017086 -0.000059499 39 1 -0.000017937 -0.000031790 -0.000027424 40 1 -0.000007708 -0.000026180 0.000016812 41 6 0.000016601 0.000092935 -0.000081953 42 1 0.000041575 0.000041113 0.000037235 43 1 0.000026255 -0.000042051 0.000051190 44 6 0.000056643 0.000066578 -0.000038883 45 6 -0.000103951 -0.000054176 0.000215386 46 1 0.000001958 -0.000015162 0.000050599 47 6 -0.000068290 -0.000048099 0.000093934 48 1 0.000045022 0.000106214 -0.000056512 49 1 -0.000055618 0.000004449 -0.000055182 50 1 0.000033423 -0.000059072 -0.000024089 51 6 0.000922413 0.000512153 0.000589319 52 1 -0.000781133 -0.000424840 -0.000764797 53 1 0.000006876 -0.000085162 0.000091693 54 17 -0.000081396 -0.000015653 -0.000011612 55 7 -0.000630531 0.000134205 -0.000321120 56 1 0.000793255 -0.000177960 -0.000014570 57 1 0.000014610 -0.000115648 0.000297154 58 1 -0.000094587 0.000111924 0.000081944 59 1 -0.000187428 -0.000105567 0.000020067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922413 RMS 0.000170769 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 = 0.18008 NET REACTION COORDINATE UP TO THIS POINT = 84.44476 # 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 2.796347 1.211871 -0.456852 2 6 0 1.698605 0.091761 -0.519723 3 6 0 1.656286 -0.868229 0.692332 4 6 0 1.552569 -0.066788 1.997552 5 6 0 2.694228 0.950596 2.105517 6 6 0 2.686531 1.901702 0.916963 7 1 0 0.762461 0.664098 -0.472156 8 1 0 0.614962 0.495305 2.019534 9 1 0 1.549470 -0.745706 2.857185 10 1 0 2.559286 1.515394 3.033486 11 1 0 3.662216 0.450479 2.202158 12 1 0 1.754693 2.482659 0.940031 13 6 0 2.488114 2.271842 -1.527499 14 1 0 3.145512 3.131949 -1.371454 15 1 0 2.670731 1.905273 -2.541938 16 1 0 1.450692 2.618872 -1.467374 17 6 0 4.230430 0.723639 -0.701768 18 1 0 4.326037 0.185741 -1.649680 19 1 0 4.884892 1.597997 -0.761176 20 1 0 4.620474 0.081618 0.088988 21 6 0 2.828502 -1.852742 0.797505 22 1 0 2.593375 -2.648836 1.510556 23 1 0 3.102532 -2.321319 -0.150469 24 1 0 3.720501 -1.356552 1.173194 25 6 0 1.675661 -0.670891 -1.834578 26 1 0 1.611052 -0.000274 -2.692975 27 1 0 2.567417 -1.286557 -1.975321 28 6 0 0.389512 -1.585831 -1.923426 29 1 0 -0.475309 -0.919105 -1.917496 30 1 0 0.409129 -2.170992 -2.843721 31 6 0 0.269381 -1.782478 0.566638 32 1 0 0.345037 -2.525118 1.366921 33 6 0 0.454092 -2.414184 -0.725160 34 6 0 0.843568 -3.823433 -0.841989 35 1 0 1.457199 -4.030328 -1.721356 36 1 0 1.279873 -4.235561 0.067810 37 1 0 -0.110853 -4.355992 -1.004732 38 6 0 -1.044188 -0.995926 0.728728 39 1 0 -1.073416 -0.606746 1.747758 40 1 0 -1.083332 -0.130693 0.063138 41 6 0 -2.283797 -1.873392 0.490750 42 1 0 -2.288165 -2.237880 -0.544097 43 1 0 -2.236174 -2.757398 1.139937 44 6 0 -3.557555 -1.104636 0.758744 45 6 0 -4.200520 -0.531766 -0.270359 46 1 0 -3.794018 -0.664564 -1.271783 47 6 0 -3.982649 -1.034371 2.196676 48 1 0 -4.343157 -2.012299 2.535290 49 1 0 -3.141223 -0.767920 2.845252 50 1 0 -4.772938 -0.306110 2.376149 51 6 0 -5.419604 0.315388 -0.207426 52 1 0 -6.157187 0.012461 -0.954551 53 1 0 -5.894647 0.321017 0.771084 54 17 0 -5.007889 2.036310 -0.594905 55 7 0 5.155842 4.676980 -0.618151 56 1 0 6.141690 4.442780 -0.692921 57 1 0 4.943084 5.289081 -1.398850 58 1 0 5.052802 5.235171 0.223728 59 1 0 3.500618 2.628600 0.997732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3023062 0.1279934 0.1073228 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0068751419 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000239 0.000010 0.000224 Rot= 1.000000 -0.000006 -0.000001 0.000048 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) = -1298.98550754 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17606580D+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 0.000039955 0.000488911 -0.000129452 2 6 -0.000007322 -0.000048880 -0.000115914 3 6 -0.000063361 -0.000031346 0.000085122 4 6 -0.000104862 0.000241769 -0.000054945 5 6 -0.000249719 0.000220533 0.000150526 6 6 -0.000006883 0.000060433 -0.000200284 7 1 -0.000079501 0.000000708 -0.000003002 8 1 0.000041075 -0.000088469 0.000032102 9 1 -0.000039179 -0.000152207 0.000123345 10 1 -0.000051944 -0.000094390 -0.000097223 11 1 0.000325509 -0.000204990 0.000014259 12 1 -0.000099485 0.000013053 0.000009170 13 6 -0.000243904 -0.000170632 0.000138568 14 1 0.000062979 0.000052487 0.000082529 15 1 -0.000016355 -0.000011712 -0.000015595 16 1 0.000154574 -0.000069091 -0.000032237 17 6 0.000509727 0.000056330 0.000050682 18 1 0.000008357 0.000025128 0.000010396 19 1 -0.000293211 -0.000304447 0.000042671 20 1 -0.000064277 0.000038231 -0.000118843 21 6 -0.000073615 -0.000122008 0.000025836 22 1 -0.000000531 0.000027542 -0.000051378 23 1 0.000002799 -0.000025441 0.000001000 24 1 0.000068020 0.000021100 0.000024457 25 6 -0.000023923 0.000032383 0.000006206 26 1 -0.000010751 0.000013281 -0.000049718 27 1 0.000026233 -0.000010292 0.000004172 28 6 -0.000017689 0.000078802 0.000009093 29 1 -0.000041554 0.000013920 -0.000021207 30 1 0.000007204 -0.000042090 -0.000022210 31 6 -0.000072972 -0.000019236 -0.000063591 32 1 -0.000012667 0.000000316 0.000023559 33 6 0.000108633 0.000047062 -0.000028830 34 6 -0.000083175 -0.000061156 0.000228781 35 1 0.000149724 0.000023032 -0.000153587 36 1 -0.000061467 0.000022093 0.000004731 37 1 -0.000038398 -0.000087099 -0.000040750 38 6 0.000121058 0.000066268 0.000109379 39 1 -0.000008187 0.000010181 -0.000001994 40 1 -0.000013580 0.000004874 0.000000870 41 6 0.000082715 -0.000121787 0.000210275 42 1 -0.000054882 -0.000036077 -0.000075565 43 1 0.000012476 0.000098006 -0.000101604 44 6 -0.000237845 0.000070132 -0.000190795 45 6 0.000468384 -0.000116103 0.000082110 46 1 0.000000412 0.000030489 -0.000085657 47 6 0.000219547 0.000240233 0.000228597 48 1 0.000061890 0.000035134 0.000011555 49 1 -0.000298502 -0.000088091 -0.000086753 50 1 0.000120685 -0.000178481 -0.000009767 51 6 -0.001430209 -0.000600565 -0.000710611 52 1 0.001117442 0.000666912 0.000992930 53 1 0.000061756 0.000113143 -0.000157548 54 17 -0.000148924 -0.000150449 -0.000089769 55 7 0.001401939 0.000104298 0.000690341 56 1 -0.001500308 0.000500793 0.000051599 57 1 0.000102894 -0.000154419 0.000134746 58 1 0.000074118 -0.000513799 -0.000826100 59 1 0.000099080 0.000085678 -0.000044674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500308 RMS 0.000281643 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 = 0.17903 NET REACTION COORDINATE UP TO THIS POINT = 84.62379 # 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 2.796247 1.214105 -0.458699 2 6 0 1.697947 0.093398 -0.520756 3 6 0 1.655827 -0.866325 0.691714 4 6 0 1.552258 -0.063895 1.996554 5 6 0 2.693876 0.953760 2.104046 6 6 0 2.686827 1.904626 0.914614 7 1 0 0.761955 0.665709 -0.473051 8 1 0 0.614731 0.497642 2.018286 9 1 0 1.548924 -0.742978 2.856626 10 1 0 2.558145 1.518846 3.031383 11 1 0 3.662343 0.452537 2.201324 12 1 0 1.755038 2.486502 0.937377 13 6 0 2.487237 2.272105 -1.529617 14 1 0 3.143587 3.133072 -1.373239 15 1 0 2.671181 1.905442 -2.543712 16 1 0 1.449852 2.617434 -1.470711 17 6 0 4.230967 0.724989 -0.703277 18 1 0 4.325443 0.184602 -1.649882 19 1 0 4.882764 1.599750 -0.765908 20 1 0 4.622673 0.085908 0.089028 21 6 0 2.828551 -1.850608 0.796286 22 1 0 2.594386 -2.646561 1.509540 23 1 0 3.101864 -2.319395 -0.151870 24 1 0 3.721303 -1.353970 1.170355 25 6 0 1.674426 -0.669215 -1.835604 26 1 0 1.608836 0.001249 -2.694158 27 1 0 2.566327 -1.284588 -1.976959 28 6 0 0.388591 -1.584830 -1.923545 29 1 0 -0.476774 -0.918624 -1.917360 30 1 0 0.408064 -2.170404 -2.843708 31 6 0 0.269800 -1.781394 0.566471 32 1 0 0.345870 -2.524116 1.366757 33 6 0 0.453983 -2.413244 -0.725299 34 6 0 0.842690 -3.823043 -0.841696 35 1 0 1.455469 -4.030532 -1.721916 36 1 0 1.279336 -4.234538 0.068055 37 1 0 -0.111838 -4.355840 -1.003092 38 6 0 -1.043709 -0.995229 0.730208 39 1 0 -1.073014 -0.606931 1.749449 40 1 0 -1.083566 -0.129550 0.065316 41 6 0 -2.283167 -1.873184 0.492664 42 1 0 -2.287970 -2.238511 -0.542023 43 1 0 -2.235394 -2.756618 1.142071 44 6 0 -3.557629 -1.104603 0.759862 45 6 0 -4.200792 -0.533400 -0.269552 46 1 0 -3.795634 -0.666666 -1.271608 47 6 0 -3.981713 -1.032422 2.198272 48 1 0 -4.348568 -2.008558 2.536088 49 1 0 -3.139730 -0.772962 2.847813 50 1 0 -4.767537 -0.299403 2.378596 51 6 0 -5.422455 0.312006 -0.206741 52 1 0 -6.155851 0.012755 -0.952630 53 1 0 -5.897062 0.319980 0.771468 54 17 0 -5.011166 2.032981 -0.596182 55 7 0 5.167249 4.666459 -0.610266 56 1 0 6.149748 4.431759 -0.683155 57 1 0 4.959818 5.282254 -1.389380 58 1 0 5.062999 5.218702 0.232713 59 1 0 3.501325 2.631254 0.994734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3027571 0.1278752 0.1073038 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.9824207677 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000142 0.000068 0.000080 Rot= 1.000000 0.000019 0.000003 0.000050 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) = -1298.98551140 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17984545D+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 0.000092028 -0.000401615 0.000149165 2 6 0.000144956 0.000026283 -0.000039030 3 6 0.000162353 0.000004369 -0.000015103 4 6 0.000067929 -0.000129134 0.000009281 5 6 0.000213956 -0.000113312 -0.000105694 6 6 -0.000232283 0.000040238 0.000009567 7 1 -0.000149514 0.000065222 0.000013326 8 1 -0.000148461 0.000048376 0.000021346 9 1 0.000017674 0.000067081 -0.000059142 10 1 0.000013487 0.000000374 0.000056156 11 1 -0.000208324 0.000176787 -0.000025773 12 1 0.000111212 -0.000156479 0.000025690 13 6 0.000225586 0.000083027 -0.000100558 14 1 -0.000004704 0.000040603 -0.000012479 15 1 0.000019326 -0.000016618 -0.000053231 16 1 -0.000212988 0.000091983 0.000016842 17 6 -0.000314304 -0.000123491 0.000017000 18 1 0.000056239 0.000016156 0.000035002 19 1 0.000264587 0.000187313 -0.000010623 20 1 -0.000141495 0.000044177 -0.000113110 21 6 0.000093559 0.000101141 -0.000023645 22 1 -0.000007296 -0.000026667 0.000045541 23 1 -0.000048220 -0.000013878 0.000011200 24 1 -0.000108117 -0.000055269 0.000021096 25 6 -0.000023270 0.000002021 -0.000013821 26 1 -0.000001270 -0.000012958 0.000009557 27 1 0.000007889 0.000000764 0.000003828 28 6 0.000006549 -0.000042472 -0.000035438 29 1 0.000021245 -0.000017579 0.000002133 30 1 0.000000629 0.000024630 0.000013384 31 6 -0.000040024 0.000010434 0.000185257 32 1 0.000027003 0.000029840 -0.000012429 33 6 -0.000034815 -0.000047004 -0.000056042 34 6 -0.000061061 0.000118656 -0.000043231 35 1 0.000063983 0.000038797 0.000052528 36 1 0.000038844 -0.000014701 0.000057136 37 1 -0.000053011 -0.000021311 -0.000055534 38 6 -0.000075523 -0.000054109 -0.000069164 39 1 0.000077028 0.000032976 0.000064918 40 1 -0.000027354 0.000021636 -0.000037913 41 6 -0.000096727 0.000112666 -0.000053294 42 1 0.000005508 0.000009185 -0.000012517 43 1 0.000012775 -0.000045303 0.000043291 44 6 0.000318140 -0.000064596 0.000221647 45 6 -0.000518899 0.000149240 -0.000108549 46 1 0.000015446 0.000010312 0.000059376 47 6 -0.000342972 -0.000088748 0.000026409 48 1 0.000058244 0.000155450 -0.000062672 49 1 0.000102526 0.000091231 0.000003896 50 1 0.000146179 -0.000209460 -0.000047168 51 6 0.001390052 0.000467332 0.000794470 52 1 -0.000969881 -0.000554511 -0.000895142 53 1 -0.000061768 -0.000121899 0.000077501 54 17 -0.000047229 0.000101199 -0.000037989 55 7 -0.000729673 -0.000240681 -0.000780307 56 1 0.001285853 -0.000412345 -0.000066018 57 1 -0.000197628 -0.000043168 0.000239350 58 1 -0.000285462 0.000632868 0.000663498 59 1 0.000081486 0.000024941 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390052 RMS 0.000246645 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 = 0.16967 NET REACTION COORDINATE UP TO THIS POINT = 84.79346 # 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 2.795149 1.214899 -0.460338 2 6 0 1.697581 0.094652 -0.521964 3 6 0 1.656200 -0.864581 0.691048 4 6 0 1.551910 -0.061450 1.995271 5 6 0 2.693034 0.956956 2.102233 6 6 0 2.685173 1.906681 0.912343 7 1 0 0.761260 0.667300 -0.474170 8 1 0 0.614071 0.500356 2.016125 9 1 0 1.548514 -0.739152 2.856098 10 1 0 2.556749 1.522434 3.029389 11 1 0 3.661403 0.457878 2.200127 12 1 0 1.753515 2.486821 0.934450 13 6 0 2.486319 2.273450 -1.532081 14 1 0 3.141903 3.134786 -1.375002 15 1 0 2.671344 1.906758 -2.546129 16 1 0 1.448215 2.618892 -1.474570 17 6 0 4.229365 0.727853 -0.705225 18 1 0 4.325614 0.187711 -1.651601 19 1 0 4.881812 1.603653 -0.767808 20 1 0 4.621998 0.089617 0.086847 21 6 0 2.829765 -1.847736 0.795943 22 1 0 2.596647 -2.643593 1.509784 23 1 0 3.103034 -2.316532 -0.152225 24 1 0 3.721479 -1.349914 1.169845 25 6 0 1.673297 -0.668304 -1.836596 26 1 0 1.606774 0.002026 -2.695183 27 1 0 2.565318 -1.283305 -1.978533 28 6 0 0.387548 -1.584143 -1.923536 29 1 0 -0.477743 -0.917884 -1.916410 30 1 0 0.406120 -2.169222 -2.843862 31 6 0 0.270346 -1.780620 0.566708 32 1 0 0.347861 -2.523114 1.366963 33 6 0 0.453790 -2.412395 -0.725249 34 6 0 0.843348 -3.821441 -0.842015 35 1 0 1.456211 -4.028143 -1.721909 36 1 0 1.280198 -4.233362 0.067544 37 1 0 -0.111211 -4.354141 -1.003986 38 6 0 -1.043733 -0.995366 0.730605 39 1 0 -1.070893 -0.606031 1.749742 40 1 0 -1.084679 -0.130264 0.064685 41 6 0 -2.283115 -1.873893 0.494561 42 1 0 -2.288512 -2.240287 -0.539795 43 1 0 -2.234746 -2.756692 1.145106 44 6 0 -3.556941 -1.105143 0.761869 45 6 0 -4.201854 -0.535358 -0.268073 46 1 0 -3.796333 -0.670358 -1.269639 47 6 0 -3.980731 -1.032014 2.200117 48 1 0 -4.341465 -2.008572 2.541157 49 1 0 -3.138900 -0.764399 2.847689 50 1 0 -4.769808 -0.303253 2.378608 51 6 0 -5.421651 0.310496 -0.205652 52 1 0 -6.158995 0.003531 -0.951007 53 1 0 -5.896894 0.318008 0.772524 54 17 0 -5.014411 2.031146 -0.597881 55 7 0 5.176980 4.654744 -0.601649 56 1 0 6.160377 4.407015 -0.674110 57 1 0 4.975229 5.270669 -1.380519 58 1 0 5.079877 5.212675 0.241052 59 1 0 3.500186 2.633583 0.991253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3031792 0.1277902 0.1073042 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0410947816 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000207 0.000024 0.000059 Rot= 1.000000 0.000015 -0.000000 0.000028 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98550809 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18205186D+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 -0.000130206 0.000453747 -0.000212174 2 6 -0.000268215 -0.000000631 -0.000029625 3 6 -0.000018449 0.000008143 -0.000033777 4 6 -0.000028825 0.000180497 -0.000044093 5 6 -0.000309054 0.000157364 0.000054363 6 6 0.000564965 -0.000073129 -0.000102723 7 1 0.000056819 -0.000123305 0.000029674 8 1 0.000061185 -0.000098731 0.000020431 9 1 0.000004492 -0.000087707 0.000027825 10 1 -0.000022460 0.000005726 -0.000017819 11 1 0.000324135 -0.000239116 0.000006479 12 1 -0.000362949 0.000272590 0.000036639 13 6 -0.000221898 -0.000057623 -0.000000396 14 1 0.000034348 0.000014418 0.000014432 15 1 0.000015789 0.000007746 0.000039064 16 1 0.000154541 -0.000087501 0.000043158 17 6 0.000683141 0.000346140 -0.000037305 18 1 -0.000044321 -0.000063907 -0.000075911 19 1 -0.000308958 -0.000358456 0.000060550 20 1 -0.000051579 -0.000138126 0.000063398 21 6 -0.000188417 -0.000041153 -0.000056607 22 1 -0.000022071 -0.000000592 -0.000012104 23 1 -0.000003024 -0.000022078 0.000039884 24 1 0.000126804 0.000036380 0.000054609 25 6 -0.000040531 -0.000000874 -0.000009922 26 1 0.000015375 -0.000003686 0.000009307 27 1 0.000027520 -0.000031041 -0.000001158 28 6 -0.000057374 0.000123220 0.000058026 29 1 0.000008427 -0.000009015 -0.000027586 30 1 0.000017858 -0.000068057 -0.000034582 31 6 -0.000013946 0.000019454 -0.000058539 32 1 -0.000028751 0.000001370 0.000018679 33 6 0.000121462 0.000154238 0.000012912 34 6 -0.000131937 -0.000105905 0.000161954 35 1 0.000174544 -0.000025341 -0.000165420 36 1 -0.000019565 0.000009639 0.000025557 37 1 -0.000002317 -0.000074235 -0.000045755 38 6 0.000106714 0.000125750 0.000018043 39 1 -0.000118565 -0.000017474 -0.000085838 40 1 0.000008476 -0.000059291 0.000077841 41 6 0.000094363 -0.000047859 0.000086614 42 1 0.000030566 0.000028531 0.000017571 43 1 0.000008139 0.000031539 -0.000050533 44 6 -0.000400217 0.000109745 -0.000292386 45 6 0.000788683 -0.000210253 0.000414832 46 1 -0.000024358 0.000046314 -0.000065680 47 6 0.000585977 0.000267411 0.000098306 48 1 -0.000002745 -0.000205873 0.000052974 49 1 -0.000257458 -0.000116178 -0.000122236 50 1 -0.000258880 0.000134831 0.000051980 51 6 -0.001545444 -0.000650942 -0.000805282 52 1 0.000973010 0.000714909 0.000821503 53 1 0.000125892 0.000058312 0.000037471 54 17 -0.000085039 -0.000131733 -0.000124460 55 7 0.002251912 -0.000750313 0.001553384 56 1 -0.002040594 0.000661158 0.000066390 57 1 -0.000154788 0.000532400 -0.000802987 58 1 0.000031131 -0.000504490 -0.000764854 59 1 -0.000233337 -0.000096959 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251912 RMS 0.000371702 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 = 0.17408 NET REACTION COORDINATE UP TO THIS POINT = 84.96754 # 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 2.794153 1.216934 -0.461540 2 6 0 1.696607 0.095539 -0.522482 3 6 0 1.655816 -0.863402 0.690544 4 6 0 1.552257 -0.060191 1.994840 5 6 0 2.692745 0.958516 2.101443 6 6 0 2.684698 1.908006 0.911461 7 1 0 0.760551 0.667363 -0.474333 8 1 0 0.614457 0.500788 2.015760 9 1 0 1.549553 -0.738069 2.855374 10 1 0 2.556907 1.524924 3.028141 11 1 0 3.661678 0.458299 2.198964 12 1 0 1.751994 2.489897 0.933468 13 6 0 2.485352 2.274439 -1.533346 14 1 0 3.140987 3.135699 -1.376393 15 1 0 2.671051 1.907459 -2.547179 16 1 0 1.447740 2.619731 -1.476111 17 6 0 4.229600 0.728732 -0.705867 18 1 0 4.325617 0.193889 -1.655540 19 1 0 4.880692 1.604117 -0.762286 20 1 0 4.619922 0.085014 0.083230 21 6 0 2.829490 -1.846326 0.795862 22 1 0 2.596050 -2.642635 1.508935 23 1 0 3.104419 -2.314443 -0.152045 24 1 0 3.721175 -1.348510 1.171010 25 6 0 1.672704 -0.667598 -1.836983 26 1 0 1.606138 0.002673 -2.695590 27 1 0 2.564735 -1.282686 -1.978993 28 6 0 0.387002 -1.583277 -1.923485 29 1 0 -0.478314 -0.917054 -1.916306 30 1 0 0.405244 -2.168873 -2.843644 31 6 0 0.270624 -1.779843 0.566377 32 1 0 0.348055 -2.522376 1.366666 33 6 0 0.453981 -2.411529 -0.725322 34 6 0 0.843194 -3.821093 -0.842612 35 1 0 1.457107 -4.027678 -1.722314 36 1 0 1.278739 -4.233677 0.067245 37 1 0 -0.111101 -4.353407 -1.006438 38 6 0 -1.043420 -0.994668 0.731046 39 1 0 -1.071635 -0.606150 1.750382 40 1 0 -1.084416 -0.129138 0.066165 41 6 0 -2.282825 -1.873242 0.494996 42 1 0 -2.288609 -2.238678 -0.539567 43 1 0 -2.233959 -2.756587 1.144761 44 6 0 -3.557724 -1.105576 0.762812 45 6 0 -4.201991 -0.536096 -0.266881 46 1 0 -3.797451 -0.670866 -1.268908 47 6 0 -3.979286 -1.031452 2.201498 48 1 0 -4.300742 -2.018644 2.555286 49 1 0 -3.146934 -0.725198 2.843769 50 1 0 -4.797246 -0.331977 2.374974 51 6 0 -5.424815 0.308133 -0.204962 52 1 0 -6.158788 0.007120 -0.949047 53 1 0 -5.896939 0.317524 0.774920 54 17 0 -5.015496 2.029305 -0.599091 55 7 0 5.184674 4.647175 -0.596601 56 1 0 6.164046 4.402582 -0.669265 57 1 0 4.978729 5.257499 -1.380540 58 1 0 5.088167 5.210657 0.239673 59 1 0 3.497674 2.635666 0.990782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3034568 0.1277281 0.1073023 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0496907998 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000056 0.000057 0.000021 Rot= 1.000000 0.000016 -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) = -1298.98551499 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18364712D+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 0.000333127 -0.000436855 0.000160001 2 6 0.000285678 0.000056404 -0.000101306 3 6 0.000245400 -0.000010734 0.000040353 4 6 -0.000076568 0.000039173 -0.000109762 5 6 0.000271686 -0.000079539 -0.000012036 6 6 -0.000881455 0.000385065 -0.000219543 7 1 -0.000269425 0.000110573 -0.000008115 8 1 -0.000198833 0.000067862 0.000084000 9 1 -0.000012851 -0.000116371 0.000104040 10 1 -0.000010871 -0.000117301 0.000002246 11 1 -0.000177833 0.000179050 -0.000014650 12 1 0.000436244 -0.000462551 0.000080448 13 6 0.000159973 -0.000029731 -0.000117927 14 1 0.000021451 0.000044599 0.000011476 15 1 -0.000027951 0.000015245 0.000043810 16 1 -0.000149653 0.000020540 0.000045747 17 6 -0.000592678 -0.000171528 -0.000080716 18 1 0.000041495 0.000001220 0.000068376 19 1 0.000405168 0.000296251 -0.000026426 20 1 -0.000135524 0.000067259 -0.000070973 21 6 0.000146714 0.000085102 0.000009538 22 1 -0.000043577 -0.000040728 0.000030578 23 1 -0.000049620 -0.000061430 -0.000054085 24 1 -0.000118910 -0.000077874 0.000003250 25 6 -0.000009166 0.000038338 -0.000011230 26 1 0.000009243 -0.000005619 -0.000012703 27 1 0.000006236 0.000013118 0.000033608 28 6 -0.000045160 -0.000034544 -0.000094996 29 1 0.000005599 -0.000020084 -0.000001875 30 1 0.000019023 0.000015439 0.000003667 31 6 -0.000104052 0.000061526 0.000285246 32 1 0.000008859 0.000026569 0.000001529 33 6 0.000029650 -0.000129714 -0.000184234 34 6 0.000005944 0.000113708 0.000021320 35 1 0.000057427 0.000067151 0.000059963 36 1 0.000011648 0.000004731 0.000014500 37 1 -0.000086452 -0.000079455 -0.000034014 38 6 -0.000078673 -0.000037324 0.000118318 39 1 0.000060247 -0.000025977 -0.000033211 40 1 -0.000022527 0.000065702 -0.000080639 41 6 0.000033455 0.000105062 0.000086133 42 1 0.000034426 -0.000023705 -0.000046967 43 1 0.000015759 0.000059074 -0.000054470 44 6 0.000255245 -0.000104522 0.000210908 45 6 -0.000788539 0.000172251 -0.000185920 46 1 0.000039718 0.000021103 0.000007975 47 6 -0.000598135 -0.000295201 0.000401667 48 1 0.000120847 0.000590731 -0.000268920 49 1 -0.000066784 0.000074644 -0.000077849 50 1 0.000559905 -0.000414746 -0.000044617 51 6 0.001725046 0.000662092 0.001239220 52 1 -0.001110141 -0.000653598 -0.001011574 53 1 -0.000065941 -0.000000404 -0.000306755 54 17 -0.000104470 -0.000172176 0.000062163 55 7 -0.001574552 0.000153831 -0.000723641 56 1 0.001859393 -0.000441343 -0.000287892 57 1 0.000076325 -0.000284712 0.000082987 58 1 -0.000272330 0.000518718 0.000975533 59 1 0.000391739 0.000195636 -0.000011551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859393 RMS 0.000350626 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 = 0.17537 NET REACTION COORDINATE UP TO THIS POINT = 85.14291 # 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 2.795198 1.215716 -0.460832 2 6 0 1.697587 0.095372 -0.522549 3 6 0 1.656557 -0.863815 0.690617 4 6 0 1.552331 -0.060592 1.994778 5 6 0 2.693910 0.957781 2.101704 6 6 0 2.685174 1.908108 0.911723 7 1 0 0.760949 0.667738 -0.474926 8 1 0 0.614573 0.501333 2.016195 9 1 0 1.548905 -0.739317 2.855461 10 1 0 2.557952 1.522584 3.029132 11 1 0 3.662484 0.458607 2.199349 12 1 0 1.753312 2.486157 0.934582 13 6 0 2.486206 2.273920 -1.531813 14 1 0 3.143291 3.134248 -1.374494 15 1 0 2.669518 1.907069 -2.545864 16 1 0 1.449210 2.620749 -1.472779 17 6 0 4.228761 0.728185 -0.706334 18 1 0 4.327636 0.200602 -1.659401 19 1 0 4.884899 1.602599 -0.753493 20 1 0 4.614506 0.076729 0.078154 21 6 0 2.828725 -1.848709 0.796119 22 1 0 2.591459 -2.645644 1.507551 23 1 0 3.104150 -2.316423 -0.152172 24 1 0 3.720307 -1.353568 1.174311 25 6 0 1.673558 -0.668044 -1.836774 26 1 0 1.608124 0.001889 -2.695684 27 1 0 2.565411 -1.283596 -1.977636 28 6 0 0.387315 -1.583258 -1.923979 29 1 0 -0.477658 -0.916606 -1.917505 30 1 0 0.406124 -2.168954 -2.844008 31 6 0 0.270155 -1.779248 0.566651 32 1 0 0.346969 -2.521874 1.366857 33 6 0 0.453270 -2.411371 -0.725389 34 6 0 0.842485 -3.820699 -0.842200 35 1 0 1.458859 -4.026152 -1.720211 36 1 0 1.275313 -4.234343 0.068426 37 1 0 -0.111488 -4.352931 -1.009495 38 6 0 -1.043183 -0.993443 0.731691 39 1 0 -1.070785 -0.606622 1.751303 40 1 0 -1.083896 -0.127210 0.067239 41 6 0 -2.282220 -1.871427 0.494064 42 1 0 -2.286933 -2.234776 -0.541329 43 1 0 -2.233084 -2.756258 1.141403 44 6 0 -3.558032 -1.105517 0.763160 45 6 0 -4.204410 -0.536273 -0.266608 46 1 0 -3.797807 -0.670491 -1.268020 47 6 0 -3.978599 -1.032558 2.202065 48 1 0 -4.258175 -2.028483 2.567109 49 1 0 -3.155604 -0.680809 2.838153 50 1 0 -4.824208 -0.364749 2.368624 51 6 0 -5.423917 0.309772 -0.206595 52 1 0 -6.159549 0.002625 -0.954185 53 1 0 -5.902309 0.319236 0.769086 54 17 0 -5.015787 2.029414 -0.598901 55 7 0 5.183032 4.649386 -0.596650 56 1 0 6.166907 4.408277 -0.679165 57 1 0 4.963608 5.238547 -1.391092 58 1 0 5.092414 5.228856 0.232147 59 1 0 3.500545 2.635788 0.990496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3033962 0.1277280 0.1072959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2106.0240361636 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000005 -0.000053 -0.000163 Rot= 1.000000 0.000044 -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) = -1298.98549265 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18302894D+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 -0.000270445 0.000374536 -0.000122521 2 6 -0.000231807 -0.000017756 0.000069083 3 6 -0.000141425 0.000011542 -0.000080118 4 6 0.000157843 -0.000033988 0.000222016 5 6 -0.000274356 0.000051404 -0.000097153 6 6 0.001418966 -0.000496316 0.000170966 7 1 0.000137917 -0.000149815 0.000050380 8 1 0.000074254 -0.000115719 -0.000013722 9 1 0.000023924 0.000181055 -0.000172588 10 1 -0.000047521 0.000094359 0.000048470 11 1 0.000209864 -0.000182255 -0.000070993 12 1 -0.000786388 0.000652000 -0.000006250 13 6 0.000120436 0.000208480 -0.000026794 14 1 -0.000083904 -0.000066974 -0.000085128 15 1 0.000043233 0.000018616 -0.000105882 16 1 -0.000152219 0.000037749 0.000038818 17 6 0.000860339 0.000342439 0.000147975 18 1 -0.000129942 -0.000070492 -0.000175893 19 1 -0.000468903 -0.000512270 0.000047473 20 1 0.000108344 -0.000052015 0.000114063 21 6 -0.000121657 -0.000076403 0.000021643 22 1 0.000083099 0.000038647 -0.000047386 23 1 -0.000062982 0.000075164 0.000122352 24 1 0.000055256 0.000014501 0.000034194 25 6 0.000010570 -0.000036366 -0.000041579 26 1 -0.000003445 0.000004947 -0.000033198 27 1 0.000016808 -0.000017620 -0.000021757 28 6 0.000066120 0.000023859 0.000095561 29 1 -0.000009023 -0.000018389 0.000002135 30 1 0.000002475 -0.000009612 -0.000012123 31 6 -0.000028011 -0.000052218 -0.000138070 32 1 0.000032226 0.000017063 0.000006974 33 6 0.000020955 0.000204605 0.000091914 34 6 -0.000155782 -0.000043551 0.000031883 35 1 0.000122532 -0.000027770 -0.000058253 36 1 0.000026985 0.000030851 0.000024054 37 1 0.000022521 -0.000018642 -0.000040799 38 6 0.000036241 0.000100356 -0.000151134 39 1 -0.000011594 0.000101506 0.000147450 40 1 0.000015955 -0.000035979 0.000073369 41 6 -0.000157093 0.000083317 -0.000081063 42 1 -0.000055672 0.000016896 -0.000028731 43 1 0.000034643 -0.000030900 0.000065320 44 6 -0.000392752 0.000142036 -0.000532488 45 6 0.001144192 -0.000447776 0.000580604 46 1 -0.000082599 0.000015700 0.000016239 47 6 0.000647009 0.000556343 0.001041458 48 1 0.000206972 0.000867648 -0.000102364 49 1 -0.001492957 -0.000796425 -0.000908285 50 1 0.000667302 -0.000548204 0.000048387 51 6 -0.001842317 -0.000824176 -0.001544499 52 1 0.001142010 0.000761672 0.001003753 53 1 -0.000003720 -0.000049297 0.000586145 54 17 0.000041336 0.000139703 -0.000176782 55 7 0.002095441 -0.001002674 0.001230531 56 1 -0.001753380 0.000549037 0.000412584 57 1 -0.000358489 0.000873250 -0.000590052 58 1 0.000120752 -0.000461914 -0.001023725 59 1 -0.000648139 -0.000393763 -0.000056463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095441 RMS 0.000466915 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 = 0.17438 NET REACTION COORDINATE UP TO THIS POINT = 85.31729 # 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 2.794667 1.217592 -0.459613 2 6 0 1.697465 0.096583 -0.521202 3 6 0 1.656651 -0.863450 0.691252 4 6 0 1.554233 -0.062057 1.996753 5 6 0 2.695835 0.955423 2.102659 6 6 0 2.685987 1.906633 0.914425 7 1 0 0.760922 0.668003 -0.472762 8 1 0 0.616686 0.499586 2.020098 9 1 0 1.552379 -0.741166 2.856180 10 1 0 2.562383 1.520183 3.030852 11 1 0 3.664362 0.454813 2.196836 12 1 0 1.752865 2.487350 0.938832 13 6 0 2.485552 2.277519 -1.529544 14 1 0 3.144052 3.136560 -1.373219 15 1 0 2.667314 1.911386 -2.544377 16 1 0 1.448867 2.626035 -1.468242 17 6 0 4.229289 0.729117 -0.706366 18 1 0 4.326453 0.211848 -1.665828 19 1 0 4.885129 1.602676 -0.743600 20 1 0 4.612780 0.068181 0.071886 21 6 0 2.828668 -1.848549 0.796396 22 1 0 2.591384 -2.646999 1.505761 23 1 0 3.105454 -2.314130 -0.152210 24 1 0 3.719660 -1.354216 1.177092 25 6 0 1.674255 -0.666028 -1.835921 26 1 0 1.609132 0.004302 -2.694573 27 1 0 2.566077 -1.281584 -1.976795 28 6 0 0.387860 -1.580655 -1.923315 29 1 0 -0.476936 -0.913728 -1.916300 30 1 0 0.406222 -2.165946 -2.843649 31 6 0 0.269730 -1.777986 0.566831 32 1 0 0.346225 -2.521088 1.366649 33 6 0 0.453460 -2.409105 -0.725118 34 6 0 0.843295 -3.818270 -0.843347 35 1 0 1.464046 -4.021774 -1.718812 36 1 0 1.272155 -4.233978 0.068143 37 1 0 -0.109622 -4.350084 -1.017214 38 6 0 -1.043389 -0.991712 0.732168 39 1 0 -1.071586 -0.604666 1.752021 40 1 0 -1.083760 -0.125353 0.068354 41 6 0 -2.282358 -1.869944 0.494032 42 1 0 -2.287059 -2.232768 -0.541478 43 1 0 -2.232502 -2.755013 1.141382 44 6 0 -3.558496 -1.104848 0.763016 45 6 0 -4.204488 -0.537541 -0.266863 46 1 0 -3.799350 -0.672879 -1.268542 47 6 0 -3.978413 -1.029730 2.201964 48 1 0 -4.263148 -2.023249 2.566307 49 1 0 -3.157412 -0.686256 2.838573 50 1 0 -4.820106 -0.358775 2.369706 51 6 0 -5.428117 0.305817 -0.208032 52 1 0 -6.159979 0.001945 -0.955089 53 1 0 -5.905229 0.314953 0.769313 54 17 0 -5.020369 2.027039 -0.600071 55 7 0 5.192229 4.641551 -0.601651 56 1 0 6.174234 4.406590 -0.687782 57 1 0 4.962711 5.221469 -1.402084 58 1 0 5.104158 5.231735 0.217683 59 1 0 3.498445 2.634590 0.993899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3037441 0.1275930 0.1072505 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.9865623905 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000136 0.000096 -0.000081 Rot= 1.000000 0.000043 -0.000011 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) = -1298.98551789 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18578196D+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 0.000301242 -0.000077607 0.000064073 2 6 0.000165496 0.000023376 -0.000121137 3 6 0.000078540 -0.000052383 0.000083729 4 6 -0.000070088 0.000126573 -0.000182958 5 6 0.000047538 0.000075283 0.000165338 6 6 -0.000805023 0.000337928 -0.000222167 7 1 -0.000133302 0.000053838 -0.000012389 8 1 -0.000090590 0.000009196 0.000024358 9 1 -0.000011625 -0.000161683 0.000153269 10 1 0.000009018 -0.000124066 -0.000075427 11 1 0.000071554 0.000014265 0.000050344 12 1 0.000330083 -0.000361912 0.000004927 13 6 -0.000063247 -0.000120473 0.000067838 14 1 0.000022441 0.000033974 0.000069113 15 1 -0.000076377 0.000019133 0.000042371 16 1 0.000080213 -0.000075786 -0.000013827 17 6 -0.000329260 -0.000149729 -0.000084991 18 1 0.000054294 0.000001832 0.000181184 19 1 0.000114070 0.000053629 -0.000035613 20 1 -0.000071270 0.000183693 -0.000150140 21 6 -0.000047706 -0.000039538 -0.000032759 22 1 -0.000051227 -0.000050403 0.000047994 23 1 0.000006078 -0.000013170 -0.000042513 24 1 0.000040100 0.000024855 -0.000010035 25 6 -0.000100197 0.000009276 0.000016511 26 1 -0.000005864 0.000008158 -0.000009668 27 1 0.000024418 -0.000022566 -0.000001593 28 6 -0.000038516 0.000064955 -0.000042433 29 1 0.000011178 -0.000021575 -0.000033284 30 1 0.000003712 -0.000019181 0.000012063 31 6 -0.000097423 0.000008754 0.000159011 32 1 0.000028849 0.000039349 0.000007552 33 6 0.000076427 -0.000033404 -0.000154504 34 6 -0.000103292 -0.000025244 0.000094526 35 1 0.000096687 0.000030674 -0.000070884 36 1 0.000010174 0.000011098 0.000042709 37 1 -0.000011757 -0.000049403 -0.000012097 38 6 0.000009228 0.000003553 0.000097487 39 1 0.000052535 -0.000030324 -0.000017592 40 1 -0.000017138 0.000087247 -0.000088726 41 6 0.000017255 0.000025866 0.000117507 42 1 -0.000016196 -0.000029267 -0.000035436 43 1 -0.000014448 0.000061381 -0.000039148 44 6 0.000204087 0.000022883 0.000127489 45 6 -0.000668544 0.000215951 -0.000172475 46 1 0.000035743 0.000010810 -0.000034235 47 6 -0.000621626 -0.000278953 -0.000182539 48 1 -0.000101110 0.000100530 -0.000009255 49 1 0.000467344 0.000190849 0.000214881 50 1 0.000193181 -0.000101381 0.000001075 51 6 0.000865706 0.000099975 0.000639871 52 1 -0.000481848 -0.000244819 -0.000478373 53 1 0.000081384 -0.000078815 -0.000120184 54 17 -0.000051731 -0.000052776 -0.000036402 55 7 -0.000633532 0.000006397 -0.000834031 56 1 0.000734501 -0.000120556 0.000093289 57 1 0.000061370 -0.000126659 0.000293286 58 1 -0.000052893 0.000216624 0.000470603 59 1 0.000471385 0.000289765 0.000014416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865706 RMS 0.000204856 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 = 0.15714 NET REACTION COORDINATE UP TO THIS POINT = 85.47443 # 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 2.795233 1.217999 -0.458018 2 6 0 1.697954 0.097226 -0.520390 3 6 0 1.657198 -0.863632 0.691731 4 6 0 1.554767 -0.062408 1.997319 5 6 0 2.697388 0.954820 2.104106 6 6 0 2.686937 1.907849 0.916042 7 1 0 0.761184 0.668963 -0.471427 8 1 0 0.617340 0.499642 2.021782 9 1 0 1.552460 -0.743263 2.856845 10 1 0 2.564697 1.516966 3.033423 11 1 0 3.666031 0.453729 2.198129 12 1 0 1.755292 2.485672 0.941930 13 6 0 2.483605 2.278506 -1.525487 14 1 0 3.142970 3.137270 -1.368583 15 1 0 2.661072 1.914433 -2.541580 16 1 0 1.447682 2.627206 -1.460482 17 6 0 4.228158 0.731308 -0.707693 18 1 0 4.326023 0.215545 -1.667228 19 1 0 4.884514 1.605614 -0.744092 20 1 0 4.613454 0.070291 0.068874 21 6 0 2.828920 -1.849399 0.795772 22 1 0 2.591167 -2.648116 1.505049 23 1 0 3.105266 -2.314536 -0.153326 24 1 0 3.720581 -1.355378 1.175741 25 6 0 1.673871 -0.664642 -1.835521 26 1 0 1.608411 0.006679 -2.693413 27 1 0 2.565887 -1.279819 -1.977223 28 6 0 0.387820 -1.579535 -1.923525 29 1 0 -0.477212 -0.912971 -1.916880 30 1 0 0.406807 -2.164574 -2.843976 31 6 0 0.269293 -1.777647 0.566844 32 1 0 0.345836 -2.520546 1.366802 33 6 0 0.453406 -2.408598 -0.725500 34 6 0 0.844289 -3.817508 -0.843772 35 1 0 1.467183 -4.019068 -1.718310 36 1 0 1.271490 -4.233372 0.068412 37 1 0 -0.107535 -4.350050 -1.020521 38 6 0 -1.043786 -0.991265 0.731940 39 1 0 -1.071291 -0.603527 1.751271 40 1 0 -1.084913 -0.125444 0.066850 41 6 0 -2.282779 -1.870114 0.494991 42 1 0 -2.287409 -2.235054 -0.539892 43 1 0 -2.233651 -2.753882 1.143687 44 6 0 -3.559055 -1.104327 0.762689 45 6 0 -4.206875 -0.538665 -0.267999 46 1 0 -3.801670 -0.675300 -1.269670 47 6 0 -3.979871 -1.028885 2.201771 48 1 0 -4.310495 -2.010682 2.554987 49 1 0 -3.143182 -0.727747 2.842522 50 1 0 -4.788598 -0.322382 2.376280 51 6 0 -5.427487 0.305231 -0.207167 52 1 0 -6.163636 -0.003010 -0.952893 53 1 0 -5.903579 0.313187 0.770191 54 17 0 -5.021615 2.025353 -0.601325 55 7 0 5.196416 4.639189 -0.605941 56 1 0 6.180114 4.401843 -0.692905 57 1 0 4.968767 5.217738 -1.405548 58 1 0 5.110275 5.229389 0.215029 59 1 0 3.503252 2.635067 0.995552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3038715 0.1275299 0.1072252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8913651210 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000096 0.000030 0.000055 Rot= 1.000000 -0.000012 -0.000010 0.000028 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98550918 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18791983D+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 -0.000454232 0.000204397 0.000029109 2 6 -0.000147911 -0.000058353 0.000162892 3 6 -0.000092380 0.000106331 -0.000163301 4 6 0.000186697 -0.000309893 0.000429558 5 6 0.000095129 -0.000217028 -0.000191452 6 6 0.001853166 -0.000599315 0.000390751 7 1 0.000063324 -0.000091788 0.000016970 8 1 -0.000016114 -0.000053127 -0.000065715 9 1 0.000036561 0.000366742 -0.000349540 10 1 -0.000097794 0.000193033 0.000098743 11 1 -0.000115801 0.000056991 -0.000116016 12 1 -0.000879544 0.000742349 -0.000047241 13 6 0.000139853 0.000430471 -0.000061085 14 1 -0.000120704 -0.000122815 -0.000161501 15 1 0.000104515 -0.000019125 -0.000059073 16 1 -0.000205243 0.000057599 0.000020903 17 6 0.000744860 0.000359830 0.000157905 18 1 -0.000063928 -0.000144465 -0.000180483 19 1 -0.000262256 -0.000332720 -0.000052801 20 1 0.000036450 -0.000113065 0.000156334 21 6 -0.000062344 0.000005488 0.000036757 22 1 0.000061551 0.000062141 -0.000049900 23 1 -0.000074432 0.000003401 0.000030661 24 1 -0.000052511 -0.000013270 0.000027089 25 6 0.000048597 0.000076466 -0.000027791 26 1 -0.000004275 -0.000042953 -0.000025242 27 1 -0.000004034 -0.000014713 -0.000013981 28 6 0.000012772 -0.000014753 0.000055641 29 1 -0.000013865 -0.000027182 0.000004975 30 1 0.000004772 -0.000026064 -0.000011209 31 6 0.000007696 -0.000032259 -0.000068500 32 1 0.000004016 -0.000014991 -0.000012424 33 6 0.000024037 0.000144451 0.000108837 34 6 -0.000041294 0.000093758 -0.000009862 35 1 0.000080325 -0.000036045 0.000003711 36 1 0.000032923 -0.000004516 0.000005418 37 1 -0.000070527 -0.000073378 -0.000026304 38 6 -0.000015993 0.000040406 -0.000247395 39 1 -0.000016765 0.000089027 0.000128060 40 1 0.000022539 -0.000097991 0.000099379 41 6 -0.000251950 0.000129771 -0.000069452 42 1 0.000002687 0.000033053 0.000007248 43 1 0.000051981 -0.000083096 0.000096450 44 6 -0.000260063 0.000024458 -0.000431062 45 6 0.001213061 -0.000526673 0.000492374 46 1 -0.000056221 0.000071028 0.000047864 47 6 0.001468904 0.000762959 -0.000016100 48 1 -0.000052459 -0.000753239 0.000192688 49 1 -0.000580315 -0.000389984 -0.000268295 50 1 -0.000690489 0.000557082 0.000043150 51 6 -0.001652677 -0.000621264 -0.000955418 52 1 0.000876650 0.000643654 0.000754766 53 1 0.000040176 0.000093302 0.000272476 54 17 -0.000067356 0.000059944 -0.000119137 55 7 0.001658066 -0.001014026 0.001030944 56 1 -0.001164510 0.000317404 0.000353816 57 1 -0.000413463 0.000938434 -0.000865344 58 1 0.000028758 -0.000269509 -0.000489590 59 1 -0.000898616 -0.000546375 -0.000100253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853166 RMS 0.000415287 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 = 0.18001 NET REACTION COORDINATE UP TO THIS POINT = 85.65444 # 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 2.794247 1.218353 -0.459070 2 6 0 1.696971 0.097255 -0.520669 3 6 0 1.656662 -0.863316 0.691167 4 6 0 1.555096 -0.062634 1.997225 5 6 0 2.696415 0.955130 2.103518 6 6 0 2.687328 1.906344 0.915510 7 1 0 0.760430 0.668820 -0.471695 8 1 0 0.617297 0.498662 2.020683 9 1 0 1.554259 -0.741139 2.856106 10 1 0 2.561624 1.520392 3.031404 11 1 0 3.664715 0.455327 2.198390 12 1 0 1.754358 2.489300 0.939908 13 6 0 2.483385 2.279716 -1.527631 14 1 0 3.141049 3.139202 -1.371853 15 1 0 2.663329 1.914387 -2.543052 16 1 0 1.446471 2.627302 -1.464497 17 6 0 4.229377 0.729903 -0.706809 18 1 0 4.324016 0.197162 -1.657796 19 1 0 4.882498 1.604214 -0.762116 20 1 0 4.618869 0.082815 0.079838 21 6 0 2.828966 -1.848243 0.794881 22 1 0 2.594270 -2.645256 1.506752 23 1 0 3.102925 -2.315658 -0.153831 24 1 0 3.720934 -1.352356 1.171074 25 6 0 1.673195 -0.664622 -1.835894 26 1 0 1.606426 0.006153 -2.694069 27 1 0 2.565424 -1.279296 -1.978282 28 6 0 0.387908 -1.580944 -1.923338 29 1 0 -0.477935 -0.915480 -1.917684 30 1 0 0.407843 -2.167095 -2.843174 31 6 0 0.269554 -1.777878 0.566942 32 1 0 0.346043 -2.520922 1.366780 33 6 0 0.453926 -2.408945 -0.724777 34 6 0 0.844445 -3.817962 -0.842436 35 1 0 1.463030 -4.021913 -1.719437 36 1 0 1.276354 -4.232004 0.068447 37 1 0 -0.108291 -4.351371 -1.012302 38 6 0 -1.043967 -0.991994 0.730652 39 1 0 -1.071751 -0.601303 1.749392 40 1 0 -1.084898 -0.127898 0.064101 41 6 0 -2.283130 -1.871334 0.495477 42 1 0 -2.288179 -2.238193 -0.538673 43 1 0 -2.233626 -2.754112 1.146429 44 6 0 -3.557671 -1.104144 0.762529 45 6 0 -4.203701 -0.537839 -0.267497 46 1 0 -3.801093 -0.673733 -1.270121 47 6 0 -3.978819 -1.027172 2.201210 48 1 0 -4.343341 -2.005291 2.542736 49 1 0 -3.136029 -0.765608 2.848835 50 1 0 -4.767767 -0.294083 2.380198 51 6 0 -5.428356 0.304541 -0.205497 52 1 0 -6.163443 0.000356 -0.948683 53 1 0 -5.899855 0.314658 0.774384 54 17 0 -5.022055 2.025814 -0.601709 55 7 0 5.195584 4.639898 -0.605141 56 1 0 6.176044 4.396865 -0.682434 57 1 0 4.983841 5.246780 -1.391286 58 1 0 5.102329 5.206575 0.229796 59 1 0 3.499377 2.633419 0.994793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3038283 0.1275512 0.1072288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.9044404338 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000033 -0.000000 0.000172 Rot= 1.000000 -0.000018 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) = -1298.98550894 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18784578D+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 0.000544268 -0.000046906 -0.000065650 2 6 0.000092344 0.000094511 -0.000158574 3 6 0.000105081 -0.000123737 0.000174402 4 6 -0.000120487 0.000471182 -0.000606995 5 6 -0.000283034 0.000337395 0.000188375 6 6 -0.001901038 0.000521127 -0.000378091 7 1 -0.000081749 0.000014057 0.000007892 8 1 -0.000056839 0.000021034 0.000089915 9 1 -0.000078424 -0.000524852 0.000505212 10 1 0.000071116 -0.000215658 -0.000130192 11 1 0.000335464 -0.000186291 0.000115224 12 1 0.000816879 -0.000782378 0.000066056 13 6 -0.000192981 -0.000451737 0.000073469 14 1 0.000217109 0.000123959 0.000079721 15 1 -0.000007661 0.000038502 0.000022125 16 1 0.000067554 -0.000110729 -0.000002174 17 6 -0.000630335 -0.000098426 -0.000167438 18 1 -0.000032339 0.000019576 0.000023792 19 1 0.000185402 0.000202241 0.000087529 20 1 -0.000047605 0.000082371 0.000005445 21 6 -0.000019939 0.000019834 -0.000196178 22 1 -0.000057904 -0.000026854 0.000035063 23 1 -0.000011142 0.000021033 0.000061336 24 1 0.000085801 0.000016104 0.000016250 25 6 -0.000114860 -0.000024491 -0.000033162 26 1 0.000023542 0.000027573 0.000000677 27 1 0.000005433 0.000005452 0.000030810 28 6 0.000037689 -0.000040397 -0.000046594 29 1 -0.000010616 0.000015028 0.000009329 30 1 -0.000007200 0.000042169 0.000028139 31 6 -0.000068448 0.000015983 0.000115655 32 1 0.000024858 0.000045226 0.000050504 33 6 0.000001448 -0.000108017 -0.000222856 34 6 -0.000009623 -0.000082264 0.000042276 35 1 0.000058273 0.000017830 -0.000000758 36 1 0.000002580 0.000018897 0.000026954 37 1 -0.000024499 -0.000005694 -0.000037376 38 6 0.000004211 -0.000026006 0.000220370 39 1 -0.000024987 -0.000078643 -0.000145214 40 1 -0.000039542 0.000134700 -0.000103092 41 6 0.000301266 -0.000203091 0.000166771 42 1 0.000010111 0.000005371 0.000002712 43 1 -0.000015110 0.000167005 -0.000132875 44 6 0.000301491 0.000114792 0.000272256 45 6 -0.001187974 0.000442738 -0.000409982 46 1 0.000105212 -0.000034785 0.000034581 47 6 -0.001766758 -0.000642615 0.000657586 48 1 0.000360136 0.001406821 -0.000401797 49 1 0.000029634 0.000250632 -0.000025111 50 1 0.001230222 -0.001171748 -0.000125934 51 6 0.001558324 0.000390835 0.000761436 52 1 -0.000611104 -0.000422784 -0.000602828 53 1 -0.000101079 -0.000078988 -0.000081017 54 17 -0.000144188 -0.000156281 -0.000016578 55 7 -0.000967391 0.000417191 -0.001106232 56 1 0.000990399 -0.000190451 -0.000202933 57 1 0.000265817 -0.000650147 0.000697324 58 1 -0.000198988 0.000385178 0.000660273 59 1 0.000982178 0.000597622 0.000070171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901038 RMS 0.000413957 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 = 0.17407 NET REACTION COORDINATE UP TO THIS POINT = 85.82851 # 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 2.794876 1.218454 -0.460889 2 6 0 1.696949 0.097600 -0.521969 3 6 0 1.656803 -0.862144 0.690429 4 6 0 1.553604 -0.059787 1.995130 5 6 0 2.694799 0.958585 2.101956 6 6 0 2.685779 1.909386 0.912436 7 1 0 0.760413 0.669352 -0.473106 8 1 0 0.615768 0.501636 2.017453 9 1 0 1.550501 -0.739652 2.855492 10 1 0 2.559333 1.523175 3.029538 11 1 0 3.663687 0.458217 2.199064 12 1 0 1.754542 2.489144 0.936367 13 6 0 2.484880 2.275805 -1.532155 14 1 0 3.140699 3.137511 -1.375698 15 1 0 2.671386 1.909448 -2.545900 16 1 0 1.446819 2.619595 -1.474483 17 6 0 4.229096 0.731036 -0.706777 18 1 0 4.323272 0.187057 -1.651486 19 1 0 4.880786 1.606664 -0.773056 20 1 0 4.621518 0.094925 0.087922 21 6 0 2.829488 -1.846402 0.793633 22 1 0 2.595858 -2.641913 1.507825 23 1 0 3.101227 -2.315759 -0.154770 24 1 0 3.722814 -1.349762 1.166307 25 6 0 1.672622 -0.664949 -1.836759 26 1 0 1.606038 0.005582 -2.695100 27 1 0 2.564723 -1.279797 -1.978742 28 6 0 0.387112 -1.581027 -1.923648 29 1 0 -0.478472 -0.915127 -1.916835 30 1 0 0.406020 -2.166710 -2.843706 31 6 0 0.270232 -1.776899 0.566836 32 1 0 0.346833 -2.519331 1.367354 33 6 0 0.453532 -2.409124 -0.725181 34 6 0 0.843262 -3.818558 -0.841986 35 1 0 1.457638 -4.024616 -1.721361 36 1 0 1.279069 -4.230794 0.067865 37 1 0 -0.110706 -4.351833 -1.005712 38 6 0 -1.043283 -0.991121 0.731221 39 1 0 -1.071807 -0.601615 1.749890 40 1 0 -1.085155 -0.126333 0.065184 41 6 0 -2.281823 -1.870509 0.496244 42 1 0 -2.287050 -2.236415 -0.538052 43 1 0 -2.232151 -2.753499 1.146161 44 6 0 -3.557489 -1.104020 0.764676 45 6 0 -4.205663 -0.537941 -0.265190 46 1 0 -3.800593 -0.673491 -1.266875 47 6 0 -3.980248 -1.030146 2.203360 48 1 0 -4.344347 -2.005640 2.542725 49 1 0 -3.137220 -0.765107 2.850889 50 1 0 -4.767040 -0.298646 2.382209 51 6 0 -5.427860 0.304774 -0.203058 52 1 0 -6.164840 -0.003886 -0.945649 53 1 0 -5.900473 0.315325 0.776175 54 17 0 -5.024371 2.024338 -0.602960 55 7 0 5.203414 4.637152 -0.598457 56 1 0 6.182965 4.383347 -0.671436 57 1 0 5.007994 5.262514 -1.373611 58 1 0 5.108585 5.184824 0.250550 59 1 0 3.502006 2.635920 0.991697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040240 0.1274627 0.1071959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8708318031 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000186 -0.000054 0.000184 Rot= 1.000000 0.000012 0.000021 0.000046 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) = -1298.98551957 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18531452D+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 -0.000198139 -0.000051651 0.000041719 2 6 0.000106943 0.000013516 -0.000036203 3 6 -0.000084755 0.000050202 -0.000087475 4 6 0.000051684 -0.000311337 0.000427899 5 6 0.000162538 -0.000262335 -0.000064150 6 6 0.001271496 -0.000170355 0.000056673 7 1 -0.000003606 0.000013951 -0.000002849 8 1 -0.000029637 -0.000048604 0.000001736 9 1 0.000061156 0.000393867 -0.000372663 10 1 -0.000022960 0.000082054 0.000075282 11 1 -0.000193214 0.000133670 -0.000093548 12 1 -0.000598368 0.000481242 -0.000010888 13 6 0.000319919 0.000315342 -0.000081032 14 1 -0.000200497 -0.000081219 0.000010089 15 1 -0.000084435 -0.000051704 -0.000058665 16 1 -0.000120450 0.000123312 -0.000017551 17 6 0.000349100 -0.000167830 0.000243042 18 1 0.000017156 0.000066778 0.000093523 19 1 -0.000127780 -0.000218160 0.000069419 20 1 -0.000035870 0.000107862 -0.000287289 21 6 0.000058962 0.000018412 0.000068898 22 1 0.000049682 0.000033567 -0.000043403 23 1 -0.000044297 0.000012346 0.000072177 24 1 -0.000091135 -0.000043192 0.000009025 25 6 -0.000063752 0.000010478 -0.000000531 26 1 -0.000000561 0.000005732 -0.000034795 27 1 0.000021451 -0.000027485 -0.000015087 28 6 -0.000032842 -0.000009700 0.000043442 29 1 0.000015186 -0.000009140 -0.000020278 30 1 0.000007056 0.000001070 -0.000001714 31 6 -0.000009441 -0.000114163 -0.000039621 32 1 0.000043256 0.000018220 -0.000036228 33 6 0.000015852 0.000023264 0.000085495 34 6 -0.000108635 0.000048536 0.000024971 35 1 0.000070321 0.000016109 -0.000010378 36 1 0.000001055 0.000014854 0.000048980 37 1 0.000007425 -0.000004991 -0.000045478 38 6 -0.000055469 0.000044020 -0.000076269 39 1 0.000090759 0.000070490 0.000141345 40 1 0.000027845 -0.000004285 -0.000007552 41 6 -0.000329047 0.000096965 0.000083591 42 1 -0.000065861 -0.000044090 -0.000116484 43 1 0.000039367 -0.000045223 0.000040129 44 6 -0.000174785 0.000054524 -0.000313139 45 6 0.000751073 -0.000254945 0.000307941 46 1 -0.000090068 0.000060898 -0.000088466 47 6 0.000725815 0.000570845 -0.000023603 48 1 -0.000031617 -0.000367527 0.000266605 49 1 -0.000417901 -0.000237941 -0.000214945 50 1 -0.000168936 0.000017313 0.000033621 51 6 -0.000593893 -0.000260745 -0.000273940 52 1 0.000245198 0.000174536 0.000214389 53 1 0.000025897 -0.000002187 0.000108279 54 17 -0.000026766 0.000122823 -0.000086655 55 7 0.000429321 0.000061074 0.000142799 56 1 -0.000209405 0.000099308 -0.000069665 57 1 -0.000003737 -0.000222575 0.000626106 58 1 -0.000144379 -0.000008667 -0.000638386 59 1 -0.000603272 -0.000337132 -0.000068246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271496 RMS 0.000220124 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 = 0.16143 NET REACTION COORDINATE UP TO THIS POINT = 85.98995 # 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 2.794408 1.218775 -0.462794 2 6 0 1.696537 0.098169 -0.523361 3 6 0 1.656282 -0.860947 0.689834 4 6 0 1.552993 -0.057946 1.994315 5 6 0 2.693885 0.960630 2.099985 6 6 0 2.685258 1.910326 0.909914 7 1 0 0.759937 0.670014 -0.474800 8 1 0 0.615078 0.503112 2.016064 9 1 0 1.551025 -0.735484 2.854535 10 1 0 2.558244 1.526844 3.026922 11 1 0 3.662586 0.461333 2.196680 12 1 0 1.752513 2.491767 0.932687 13 6 0 2.485298 2.276669 -1.534873 14 1 0 3.140052 3.138070 -1.377781 15 1 0 2.671050 1.909475 -2.548528 16 1 0 1.447210 2.621430 -1.477778 17 6 0 4.229654 0.730633 -0.707315 18 1 0 4.325535 0.193143 -1.655259 19 1 0 4.881676 1.605786 -0.766386 20 1 0 4.619909 0.089216 0.082985 21 6 0 2.829464 -1.844644 0.794411 22 1 0 2.595899 -2.640734 1.507678 23 1 0 3.102799 -2.313236 -0.153784 24 1 0 3.721527 -1.347582 1.168986 25 6 0 1.672010 -0.665177 -1.837671 26 1 0 1.605293 0.004719 -2.696543 27 1 0 2.564077 -1.280254 -1.979565 28 6 0 0.386285 -1.581021 -1.923641 29 1 0 -0.479020 -0.914934 -1.916915 30 1 0 0.404738 -2.167082 -2.843519 31 6 0 0.270112 -1.776616 0.566727 32 1 0 0.347634 -2.518976 1.367146 33 6 0 0.453291 -2.408614 -0.724883 34 6 0 0.843032 -3.817904 -0.841524 35 1 0 1.458583 -4.023479 -1.720331 36 1 0 1.277373 -4.230548 0.068840 37 1 0 -0.110551 -4.351043 -1.007160 38 6 0 -1.043654 -0.991224 0.731558 39 1 0 -1.070538 -0.601717 1.750590 40 1 0 -1.085515 -0.126544 0.065544 41 6 0 -2.282568 -1.870788 0.496887 42 1 0 -2.288409 -2.236737 -0.537681 43 1 0 -2.232025 -2.753943 1.146866 44 6 0 -3.557840 -1.104840 0.765366 45 6 0 -4.204832 -0.538697 -0.264120 46 1 0 -3.801900 -0.674346 -1.266772 47 6 0 -3.977806 -1.029483 2.204592 48 1 0 -4.305319 -2.013937 2.557434 49 1 0 -3.144565 -0.729416 2.846446 50 1 0 -4.790335 -0.325734 2.379410 51 6 0 -5.429144 0.302996 -0.202647 52 1 0 -6.164735 -0.004861 -0.945177 53 1 0 -5.901158 0.314360 0.777041 54 17 0 -5.025945 2.023696 -0.603360 55 7 0 5.209841 4.631861 -0.590214 56 1 0 6.188431 4.378380 -0.666629 57 1 0 5.007961 5.243871 -1.373318 58 1 0 5.120258 5.194752 0.247984 59 1 0 3.498275 2.637644 0.988430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3042209 0.1274139 0.1071884 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8484273347 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000075 0.000051 -0.000055 Rot= 1.000000 0.000052 -0.000005 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) = -1298.98553427 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18830618D+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 0.000208008 0.000011110 -0.000054201 2 6 0.000017706 0.000006478 -0.000016958 3 6 0.000035724 0.000003934 0.000039850 4 6 0.000081578 0.000281753 -0.000387353 5 6 -0.000145133 0.000270000 -0.000004246 6 6 -0.000918470 0.000121300 -0.000099534 7 1 0.000030488 -0.000008558 -0.000001212 8 1 -0.000078509 0.000026072 0.000041625 9 1 -0.000013308 -0.000312830 0.000319409 10 1 0.000029974 -0.000098200 -0.000048386 11 1 0.000167671 -0.000108697 0.000053874 12 1 0.000360770 -0.000376829 0.000018489 13 6 -0.000165708 -0.000317224 0.000027337 14 1 0.000191554 0.000184825 0.000020751 15 1 0.000010610 0.000041778 -0.000006783 16 1 0.000019653 -0.000035575 0.000045533 17 6 -0.000419380 0.000163267 -0.000177635 18 1 -0.000000815 -0.000052490 -0.000076320 19 1 0.000106294 0.000105654 0.000032740 20 1 0.000026131 -0.000152865 0.000180050 21 6 -0.000050202 0.000050276 -0.000052377 22 1 -0.000052333 -0.000039509 0.000040860 23 1 0.000005732 -0.000015517 0.000003484 24 1 0.000027701 0.000002680 0.000011633 25 6 -0.000026055 -0.000029522 -0.000034620 26 1 0.000008748 0.000014133 -0.000007394 27 1 -0.000008378 0.000004486 0.000010054 28 6 0.000053474 -0.000029566 -0.000021678 29 1 -0.000045361 0.000018732 -0.000000903 30 1 0.000008074 0.000006294 0.000025220 31 6 -0.000046882 0.000030675 0.000084551 32 1 0.000012767 0.000027145 0.000008384 33 6 -0.000027801 -0.000050166 -0.000103195 34 6 0.000015233 -0.000010166 -0.000052734 35 1 0.000055906 -0.000001233 0.000058741 36 1 0.000031643 0.000013157 0.000021555 37 1 -0.000054625 -0.000031283 -0.000050035 38 6 0.000004647 -0.000008610 0.000098355 39 1 -0.000046980 -0.000022437 -0.000069505 40 1 -0.000002479 0.000061817 -0.000031651 41 6 0.000196916 -0.000091239 0.000033450 42 1 0.000017173 0.000017944 0.000053369 43 1 -0.000004257 0.000065421 -0.000058829 44 6 0.000231205 -0.000126717 0.000454702 45 6 -0.000748985 0.000345336 -0.000436826 46 1 0.000067346 -0.000003721 0.000077716 47 6 -0.000551829 -0.000370051 -0.000254493 48 1 -0.000035380 -0.000018160 -0.000104691 49 1 0.000626855 0.000280170 0.000319917 50 1 -0.000051841 0.000085500 -0.000021067 51 6 0.000605227 0.000185480 0.000300099 52 1 -0.000250346 -0.000145423 -0.000244449 53 1 0.000014025 -0.000012753 -0.000077561 54 17 -0.000100570 -0.000203475 0.000017997 55 7 -0.000070274 -0.000374839 -0.000261271 56 1 0.000419899 -0.000073468 -0.000009491 57 1 -0.000126919 0.000078774 -0.000078397 58 1 -0.000148022 0.000302153 0.000395789 59 1 0.000502114 0.000314780 0.000048259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918470 RMS 0.000191122 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 = 0.17210 NET REACTION COORDINATE UP TO THIS POINT = 86.16205 # 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 2.794464 1.219186 -0.461279 2 6 0 1.697180 0.097872 -0.522484 3 6 0 1.657042 -0.861456 0.690390 4 6 0 1.554503 -0.058689 1.995036 5 6 0 2.695770 0.959615 2.101206 6 6 0 2.685240 1.910206 0.912027 7 1 0 0.760447 0.669281 -0.473787 8 1 0 0.616646 0.502789 2.018138 9 1 0 1.551771 -0.738991 2.855578 10 1 0 2.561382 1.523070 3.029432 11 1 0 3.665021 0.458982 2.196822 12 1 0 1.752979 2.487693 0.936320 13 6 0 2.483480 2.277992 -1.530500 14 1 0 3.144402 3.136579 -1.375709 15 1 0 2.661588 1.911962 -2.546005 16 1 0 1.447760 2.627775 -1.465916 17 6 0 4.228118 0.732033 -0.709246 18 1 0 4.325817 0.214252 -1.668397 19 1 0 4.883977 1.606349 -0.746608 20 1 0 4.612460 0.070947 0.069389 21 6 0 2.829000 -1.846753 0.795255 22 1 0 2.591493 -2.644774 1.505465 23 1 0 3.105475 -2.312865 -0.153348 24 1 0 3.720583 -1.352193 1.174735 25 6 0 1.673068 -0.665210 -1.837001 26 1 0 1.607084 0.004920 -2.695790 27 1 0 2.565047 -1.280458 -1.978318 28 6 0 0.387246 -1.580692 -1.923736 29 1 0 -0.478264 -0.914612 -1.917632 30 1 0 0.406233 -2.166888 -2.843483 31 6 0 0.269843 -1.776370 0.566858 32 1 0 0.346797 -2.518718 1.367294 33 6 0 0.453311 -2.408562 -0.725080 34 6 0 0.843677 -3.817875 -0.842414 35 1 0 1.465284 -4.021025 -1.717301 36 1 0 1.272141 -4.232946 0.069582 37 1 0 -0.108628 -4.350513 -1.016854 38 6 0 -1.043376 -0.990369 0.731915 39 1 0 -1.071144 -0.602112 1.751183 40 1 0 -1.084851 -0.124775 0.066813 41 6 0 -2.282119 -1.869376 0.496139 42 1 0 -2.287713 -2.233918 -0.538667 43 1 0 -2.232015 -2.753336 1.144675 44 6 0 -3.558684 -1.104305 0.765354 45 6 0 -4.208216 -0.538946 -0.264948 46 1 0 -3.802905 -0.674924 -1.266396 47 6 0 -3.977864 -1.028883 2.204574 48 1 0 -4.280030 -2.018349 2.565303 49 1 0 -3.147137 -0.699482 2.840912 50 1 0 -4.807167 -0.343251 2.375317 51 6 0 -5.429793 0.304055 -0.203505 52 1 0 -6.167208 -0.004063 -0.946416 53 1 0 -5.901897 0.314791 0.776149 54 17 0 -5.025204 2.023344 -0.604074 55 7 0 5.209214 4.629609 -0.592599 56 1 0 6.190206 4.388011 -0.679270 57 1 0 4.982998 5.211599 -1.393254 58 1 0 5.126070 5.220097 0.228705 59 1 0 3.501137 2.638123 0.990712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3042124 0.1274172 0.1071945 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8117747787 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000045 0.000029 -0.000170 Rot= 1.000000 0.000042 -0.000023 -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) = -1298.98551774 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18960331D+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 -0.000280507 -0.000088200 0.000100343 2 6 0.000053392 0.000028089 -0.000047795 3 6 -0.000017534 -0.000000826 -0.000062672 4 6 -0.000108417 -0.000578782 0.000629648 5 6 0.000410429 -0.000616358 -0.000056249 6 6 0.001789398 -0.000093847 0.000122654 7 1 -0.000042448 0.000004414 -0.000008830 8 1 -0.000008934 -0.000069670 -0.000020025 9 1 0.000064869 0.000566278 -0.000558888 10 1 -0.000040325 0.000195808 0.000126378 11 1 -0.000343957 0.000242507 -0.000115752 12 1 -0.000723846 0.000662300 -0.000009774 13 6 0.000440770 0.000634443 -0.000138025 14 1 -0.000406513 -0.000343692 -0.000097565 15 1 -0.000033415 0.000002008 0.000056961 16 1 -0.000087302 0.000045384 -0.000040129 17 6 0.000528612 -0.000356497 0.000337448 18 1 -0.000024154 0.000048725 0.000161164 19 1 -0.000119916 -0.000268062 -0.000018167 20 1 -0.000158726 0.000447019 -0.000436324 21 6 -0.000011688 -0.000033994 0.000104562 22 1 0.000067948 0.000074251 -0.000076315 23 1 -0.000086489 0.000009296 0.000031485 24 1 -0.000060707 -0.000019030 0.000031080 25 6 -0.000010932 0.000055004 -0.000000435 26 1 0.000003139 -0.000019311 0.000004101 27 1 0.000028906 -0.000012607 -0.000008646 28 6 -0.000038258 -0.000013137 -0.000009025 29 1 0.000041506 -0.000025565 0.000008460 30 1 0.000004171 0.000012210 -0.000015300 31 6 0.000003665 -0.000061397 -0.000074440 32 1 0.000019424 0.000005657 -0.000001464 33 6 0.000054350 0.000032004 0.000136986 34 6 -0.000125118 0.000117597 0.000139166 35 1 0.000114979 -0.000005102 -0.000097870 36 1 0.000014909 0.000026843 0.000020708 37 1 -0.000029754 -0.000029283 -0.000026578 38 6 -0.000026161 0.000104519 -0.000022160 39 1 0.000069515 0.000035331 0.000055365 40 1 0.000013168 -0.000027742 0.000000182 41 6 -0.000348715 0.000173085 0.000037787 42 1 -0.000019400 -0.000026737 -0.000106359 43 1 0.000044545 -0.000024584 0.000043361 44 6 -0.000547510 0.000219032 -0.000842669 45 6 0.001230747 -0.000681759 0.000819243 46 1 -0.000079789 0.000035920 -0.000143259 47 6 0.000992172 0.000778203 0.000552404 48 1 0.000089133 0.000021160 0.000103836 49 1 -0.001122949 -0.000573611 -0.000519215 50 1 0.000212426 -0.000154805 0.000023881 51 6 -0.000922385 -0.000265112 -0.000310124 52 1 0.000416045 0.000214374 0.000399663 53 1 -0.000004655 0.000111306 -0.000066686 54 17 -0.000034499 0.000080212 -0.000026641 55 7 -0.000303219 0.000641675 -0.000299346 56 1 0.000227062 0.000022264 0.000087105 57 1 0.000194460 -0.000342538 0.000818202 58 1 -0.000016482 -0.000364441 -0.000586501 59 1 -0.000945036 -0.000550230 -0.000108946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789398 RMS 0.000344212 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 = 0.18115 NET REACTION COORDINATE UP TO THIS POINT = 86.34320 # 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 2.794106 1.220199 -0.461342 2 6 0 1.696610 0.099258 -0.522275 3 6 0 1.656927 -0.860737 0.690250 4 6 0 1.555317 -0.058946 1.995567 5 6 0 2.696908 0.959090 2.101231 6 6 0 2.686689 1.910395 0.912394 7 1 0 0.759913 0.670725 -0.473045 8 1 0 0.617502 0.502419 2.019321 9 1 0 1.553904 -0.738275 2.855251 10 1 0 2.563004 1.523617 3.029293 11 1 0 3.665669 0.458916 2.196107 12 1 0 1.754247 2.490569 0.937172 13 6 0 2.483067 2.279697 -1.530730 14 1 0 3.140326 3.139795 -1.374435 15 1 0 2.664508 1.914160 -2.545770 16 1 0 1.446046 2.626396 -1.469206 17 6 0 4.228154 0.732245 -0.709197 18 1 0 4.323766 0.202321 -1.661430 19 1 0 4.882121 1.606748 -0.760272 20 1 0 4.616354 0.082901 0.075866 21 6 0 2.829226 -1.845525 0.793848 22 1 0 2.593900 -2.642742 1.505471 23 1 0 3.103343 -2.312692 -0.154833 24 1 0 3.721409 -1.350071 1.170518 25 6 0 1.671918 -0.663483 -1.836985 26 1 0 1.605170 0.006854 -2.695507 27 1 0 2.564096 -1.278345 -1.979121 28 6 0 0.386525 -1.579651 -1.923261 29 1 0 -0.479176 -0.913967 -1.917046 30 1 0 0.405687 -2.165812 -2.843016 31 6 0 0.269632 -1.775429 0.567197 32 1 0 0.346754 -2.517741 1.367677 33 6 0 0.453264 -2.407388 -0.724462 34 6 0 0.844120 -3.816397 -0.841533 35 1 0 1.464065 -4.019925 -1.717715 36 1 0 1.274681 -4.230417 0.070003 37 1 0 -0.108303 -4.349776 -1.013276 38 6 0 -1.043676 -0.989402 0.732026 39 1 0 -1.070629 -0.599732 1.750862 40 1 0 -1.085559 -0.124838 0.065702 41 6 0 -2.282522 -1.869176 0.497642 42 1 0 -2.288222 -2.235455 -0.536753 43 1 0 -2.231959 -2.752125 1.147674 44 6 0 -3.558691 -1.103826 0.765587 45 6 0 -4.207368 -0.540027 -0.264818 46 1 0 -3.803721 -0.676890 -1.266963 47 6 0 -3.978051 -1.026559 2.204814 48 1 0 -4.303601 -2.010846 2.559484 49 1 0 -3.143617 -0.722567 2.845170 50 1 0 -4.791447 -0.323510 2.378554 51 6 0 -5.431298 0.301282 -0.204070 52 1 0 -6.166995 -0.008078 -0.946748 53 1 0 -5.904009 0.312724 0.775026 54 17 0 -5.029030 2.021309 -0.605244 55 7 0 5.217434 4.624345 -0.594397 56 1 0 6.196679 4.372640 -0.674869 57 1 0 5.008086 5.226913 -1.382921 58 1 0 5.131729 5.196585 0.238201 59 1 0 3.500936 2.637657 0.990968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3045108 0.1273094 0.1071562 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7956310630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000182 0.000028 0.000132 Rot= 1.000000 0.000037 0.000016 0.000060 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) = -1298.98554312 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19003286D+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 0.000025258 0.000033608 -0.000014327 2 6 -0.000002569 -0.000011143 0.000006625 3 6 0.000004590 0.000046055 0.000001002 4 6 -0.000006512 0.000038770 -0.000007264 5 6 -0.000023095 0.000026257 -0.000034054 6 6 -0.000013539 -0.000077198 -0.000006599 7 1 -0.000019412 0.000002017 0.000005590 8 1 -0.000024844 -0.000011213 0.000021396 9 1 0.000003247 -0.000001091 0.000010531 10 1 -0.000013877 -0.000024912 0.000001094 11 1 0.000017257 -0.000001565 -0.000015164 12 1 -0.000023745 -0.000007089 0.000021705 13 6 0.000051792 -0.000003523 -0.000078212 14 1 0.000019603 0.000001829 -0.000024548 15 1 0.000009658 0.000017610 0.000008784 16 1 -0.000071465 -0.000000843 0.000030222 17 6 -0.000029025 0.000071140 -0.000000852 18 1 -0.000034961 -0.000022047 -0.000096496 19 1 0.000008372 -0.000014063 0.000014116 20 1 0.000047031 -0.000048161 0.000108740 21 6 -0.000000803 -0.000020835 0.000007830 22 1 0.000008091 0.000014814 -0.000011739 23 1 -0.000015997 -0.000005525 0.000007230 24 1 -0.000014342 -0.000007883 0.000004022 25 6 0.000002764 0.000006964 -0.000011013 26 1 -0.000000002 0.000006957 -0.000013810 27 1 -0.000008522 0.000006925 0.000003291 28 6 0.000031621 -0.000011961 0.000015649 29 1 -0.000011513 -0.000006899 0.000009284 30 1 -0.000003654 -0.000002188 -0.000006705 31 6 -0.000025244 0.000002321 0.000037745 32 1 0.000018525 0.000017441 0.000004335 33 6 -0.000005780 0.000027620 -0.000050947 34 6 -0.000036054 -0.000015119 0.000017842 35 1 0.000055569 -0.000002456 0.000010328 36 1 0.000005383 0.000019123 -0.000000994 37 1 -0.000013349 -0.000016141 -0.000029813 38 6 -0.000030443 -0.000003235 -0.000014722 39 1 -0.000013238 0.000018005 0.000006353 40 1 0.000001752 0.000004617 0.000006094 41 6 -0.000040274 0.000048554 -0.000012174 42 1 0.000023470 0.000010763 0.000013236 43 1 0.000016444 0.000009841 0.000010329 44 6 0.000053950 0.000013114 -0.000009093 45 6 0.000012196 -0.000027356 0.000044742 46 1 -0.000001852 0.000013725 0.000007005 47 6 0.000061019 0.000005128 0.000002352 48 1 -0.000004118 -0.000053440 0.000007380 49 1 0.000019222 -0.000008644 0.000014071 50 1 -0.000057344 0.000052002 -0.000002101 51 6 0.000029731 -0.000070069 -0.000062085 52 1 -0.000002453 0.000019402 -0.000018469 53 1 -0.000018260 -0.000017506 0.000102344 54 17 -0.000052652 0.000014856 -0.000054649 55 7 0.000234731 -0.000335729 -0.000168404 56 1 -0.000009843 0.000074269 0.000048583 57 1 -0.000057893 0.000070163 -0.000041982 58 1 -0.000082032 0.000138839 0.000204507 59 1 0.000007433 -0.000004895 -0.000028142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335729 RMS 0.000048860 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 = 0.16168 NET REACTION COORDINATE UP TO THIS POINT = 86.50488 # 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 2.793946 1.221810 -0.462704 2 6 0 1.696332 0.100818 -0.523163 3 6 0 1.657036 -0.858714 0.689865 4 6 0 1.555250 -0.056382 1.994787 5 6 0 2.696480 0.961990 2.100015 6 6 0 2.686144 1.912441 0.910630 7 1 0 0.759647 0.672316 -0.473861 8 1 0 0.617381 0.504686 2.018301 9 1 0 1.553904 -0.735212 2.854910 10 1 0 2.562176 1.526557 3.027834 11 1 0 3.665452 0.461989 2.195371 12 1 0 1.753723 2.492467 0.935166 13 6 0 2.482876 2.280627 -1.532791 14 1 0 3.140814 3.140559 -1.377484 15 1 0 2.663643 1.914216 -2.547675 16 1 0 1.445942 2.627944 -1.470969 17 6 0 4.228249 0.734194 -0.710033 18 1 0 4.323424 0.203301 -1.662012 19 1 0 4.881432 1.609198 -0.762309 20 1 0 4.617323 0.086136 0.076116 21 6 0 2.829475 -1.843435 0.793527 22 1 0 2.594806 -2.640063 1.506014 23 1 0 3.102912 -2.311394 -0.154968 24 1 0 3.721868 -1.347585 1.168993 25 6 0 1.671197 -0.662172 -1.837744 26 1 0 1.603988 0.008048 -2.696360 27 1 0 2.563311 -1.276984 -1.980188 28 6 0 0.385932 -1.578472 -1.923363 29 1 0 -0.479940 -0.912928 -1.917017 30 1 0 0.404796 -2.164817 -2.843043 31 6 0 0.269829 -1.773829 0.567076 32 1 0 0.347676 -2.515933 1.367700 33 6 0 0.453023 -2.405988 -0.724624 34 6 0 0.843849 -3.815163 -0.841520 35 1 0 1.463657 -4.019069 -1.717589 36 1 0 1.274416 -4.228805 0.070145 37 1 0 -0.108581 -4.348570 -1.013033 38 6 0 -1.043812 -0.988106 0.732205 39 1 0 -1.070349 -0.597600 1.750807 40 1 0 -1.086193 -0.123961 0.065443 41 6 0 -2.282513 -1.868409 0.499100 42 1 0 -2.288366 -2.235157 -0.535081 43 1 0 -2.231060 -2.751153 1.149645 44 6 0 -3.558524 -1.103437 0.767870 45 6 0 -4.208977 -0.541037 -0.262359 46 1 0 -3.806639 -0.678456 -1.264991 47 6 0 -3.976473 -1.025763 2.207628 48 1 0 -4.308525 -2.008430 2.561710 49 1 0 -3.138976 -0.728207 2.847515 50 1 0 -4.785283 -0.317439 2.383205 51 6 0 -5.433459 0.299169 -0.200672 52 1 0 -6.171649 -0.012538 -0.940327 53 1 0 -5.902434 0.312508 0.780650 54 17 0 -5.032982 2.018326 -0.609067 55 7 0 5.229046 4.610750 -0.588532 56 1 0 6.206642 4.354704 -0.668294 57 1 0 5.025062 5.218650 -1.374972 58 1 0 5.145174 5.179924 0.246747 59 1 0 3.500797 2.639659 0.988478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3050026 0.1271793 0.1071391 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7647026018 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000207 0.000049 0.000166 Rot= 1.000000 0.000088 0.000001 0.000086 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) = -1298.98554623 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19299473D+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 -0.000040012 -0.000047160 -0.000011109 2 6 0.000050092 -0.000019268 0.000026593 3 6 -0.000039265 0.000003583 -0.000105946 4 6 0.000020173 -0.000049064 0.000003970 5 6 0.000098444 -0.000136827 -0.000063793 6 6 0.000194695 0.000099868 0.000010984 7 1 -0.000015022 0.000005204 0.000012206 8 1 -0.000087715 0.000028693 0.000011159 9 1 0.000013448 -0.000002540 -0.000015926 10 1 -0.000006993 0.000065075 0.000049478 11 1 -0.000061192 0.000039409 -0.000030055 12 1 -0.000061327 0.000048718 0.000012432 13 6 0.000050400 0.000092271 -0.000049049 14 1 -0.000052098 -0.000074704 -0.000036540 15 1 0.000011001 0.000030962 0.000037584 16 1 0.000012240 -0.000027219 0.000019156 17 6 -0.000030395 -0.000069867 -0.000017099 18 1 0.000023117 0.000004960 0.000055456 19 1 0.000021095 -0.000010417 0.000002646 20 1 -0.000055429 0.000041889 -0.000079165 21 6 -0.000048208 0.000011632 -0.000012437 22 1 -0.000007882 0.000015045 -0.000010049 23 1 -0.000021184 0.000001205 0.000005743 24 1 0.000018983 0.000013798 0.000023001 25 6 0.000005574 0.000028101 0.000014221 26 1 0.000001796 -0.000009103 0.000005901 27 1 0.000021639 -0.000003845 0.000005762 28 6 -0.000041738 0.000002583 -0.000089422 29 1 0.000017280 -0.000014493 0.000009906 30 1 -0.000000100 0.000013454 0.000002275 31 6 -0.000038451 0.000013555 0.000060153 32 1 -0.000022238 0.000014579 -0.000010592 33 6 0.000043221 -0.000063332 0.000064367 34 6 -0.000104313 0.000071423 0.000079850 35 1 0.000094669 0.000008506 -0.000043387 36 1 0.000019620 -0.000000818 0.000011098 37 1 -0.000022178 -0.000017847 -0.000024900 38 6 0.000054130 -0.000009943 0.000058811 39 1 -0.000001433 -0.000016456 -0.000027991 40 1 -0.000011364 0.000020602 -0.000027945 41 6 0.000090073 -0.000053878 0.000070860 42 1 -0.000031357 0.000001461 -0.000009677 43 1 0.000008509 0.000092532 -0.000058435 44 6 -0.000149444 0.000005468 -0.000104148 45 6 0.000106221 -0.000126738 0.000060015 46 1 0.000015466 0.000002775 0.000042377 47 6 0.000067454 0.000067105 0.000158935 48 1 0.000094832 0.000092931 -0.000105930 49 1 -0.000183495 -0.000052363 -0.000058709 50 1 0.000097997 -0.000047723 -0.000029880 51 6 -0.000106266 -0.000006131 0.000061017 52 1 0.000141223 0.000025168 0.000148756 53 1 0.000010476 0.000107974 -0.000194943 54 17 -0.000126899 -0.000105680 0.000043236 55 7 -0.000265572 0.000204357 -0.000227741 56 1 0.000500279 -0.000106823 0.000022584 57 1 -0.000048311 -0.000155396 0.000279176 58 1 -0.000094905 0.000012115 -0.000028061 59 1 -0.000129361 -0.000059367 0.000003224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500279 RMS 0.000081176 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 = 0.18507 NET REACTION COORDINATE UP TO THIS POINT = 86.68995 # 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 2.792345 1.223506 -0.463129 2 6 0 1.695185 0.102508 -0.523221 3 6 0 1.656375 -0.857122 0.689473 4 6 0 1.555895 -0.055523 1.994987 5 6 0 2.697957 0.962234 2.099494 6 6 0 2.686528 1.913777 0.910778 7 1 0 0.758441 0.673814 -0.473532 8 1 0 0.618083 0.506091 2.019544 9 1 0 1.555500 -0.734541 2.854527 10 1 0 2.565363 1.527157 3.027736 11 1 0 3.666629 0.462304 2.193026 12 1 0 1.753723 2.494124 0.936540 13 6 0 2.480371 2.283249 -1.532076 14 1 0 3.138207 3.142542 -1.377007 15 1 0 2.659651 1.917581 -2.547380 16 1 0 1.443917 2.630898 -1.468546 17 6 0 4.226148 0.735687 -0.712473 18 1 0 4.321790 0.210469 -1.667245 19 1 0 4.880708 1.610177 -0.758656 20 1 0 4.613529 0.082112 0.069308 21 6 0 2.828911 -1.841564 0.792679 22 1 0 2.593725 -2.639170 1.503824 23 1 0 3.103138 -2.308271 -0.156136 24 1 0 3.720982 -1.346324 1.169818 25 6 0 1.670067 -0.660650 -1.837651 26 1 0 1.602664 0.009403 -2.696300 27 1 0 2.562512 -1.275102 -1.979981 28 6 0 0.385049 -1.577551 -1.922933 29 1 0 -0.480884 -0.912211 -1.916528 30 1 0 0.404095 -2.163996 -2.842485 31 6 0 0.269710 -1.772533 0.567658 32 1 0 0.347392 -2.514487 1.368399 33 6 0 0.452892 -2.404856 -0.723645 34 6 0 0.844748 -3.813409 -0.840598 35 1 0 1.467578 -4.015643 -1.715235 36 1 0 1.272937 -4.228167 0.071749 37 1 0 -0.106762 -4.347091 -1.016480 38 6 0 -1.043652 -0.986839 0.733015 39 1 0 -1.069997 -0.596497 1.751586 40 1 0 -1.086491 -0.122767 0.066052 41 6 0 -2.282039 -1.867726 0.500138 42 1 0 -2.288259 -2.234814 -0.533990 43 1 0 -2.230430 -2.749983 1.150658 44 6 0 -3.558967 -1.103624 0.768056 45 6 0 -4.209467 -0.543424 -0.262565 46 1 0 -3.807206 -0.682187 -1.264980 47 6 0 -3.975873 -1.022888 2.207667 48 1 0 -4.293814 -2.008252 2.566819 49 1 0 -3.142884 -0.710659 2.845608 50 1 0 -4.794126 -0.324722 2.379691 51 6 0 -5.435271 0.295655 -0.202759 52 1 0 -6.170267 -0.017294 -0.943596 53 1 0 -5.907651 0.310195 0.776021 54 17 0 -5.037157 2.015175 -0.609365 55 7 0 5.244574 4.601848 -0.585847 56 1 0 6.222122 4.341342 -0.668722 57 1 0 5.036815 5.199896 -1.377723 58 1 0 5.166927 5.180993 0.242686 59 1 0 3.499948 2.641222 0.988482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3054640 0.1270456 0.1071000 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8333477814 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000208 0.000084 -0.000091 Rot= 1.000000 0.000069 0.000003 0.000052 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) = -1298.98554663 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19548299D+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 0.000169445 0.000126259 0.000016977 2 6 -0.000094134 0.000018840 0.000009630 3 6 0.000128030 -0.000038692 0.000105943 4 6 -0.000031359 0.000280466 -0.000149588 5 6 -0.000228537 0.000309600 -0.000003633 6 6 -0.000571468 -0.000182208 -0.000044573 7 1 -0.000054112 -0.000001815 -0.000010036 8 1 0.000062157 -0.000050375 0.000040141 9 1 -0.000031919 -0.000143727 0.000138548 10 1 -0.000021652 -0.000128253 -0.000083478 11 1 0.000168290 -0.000113881 0.000013679 12 1 0.000148444 -0.000185922 0.000028845 13 6 -0.000077110 -0.000224616 -0.000057986 14 1 0.000191817 0.000174486 0.000021447 15 1 0.000014502 0.000017804 -0.000023962 16 1 -0.000146220 0.000011387 0.000015780 17 6 0.000038722 0.000201419 -0.000029544 18 1 -0.000040422 -0.000048446 -0.000138163 19 1 -0.000043623 -0.000062840 -0.000005656 20 1 0.000056427 -0.000075813 0.000171101 21 6 0.000050858 -0.000075587 0.000005160 22 1 -0.000004223 -0.000011683 0.000014020 23 1 0.000006435 -0.000017953 -0.000021559 24 1 -0.000005844 0.000004837 -0.000004784 25 6 -0.000008181 -0.000032000 -0.000007239 26 1 -0.000012439 0.000012276 -0.000036841 27 1 -0.000016241 0.000010595 -0.000000589 28 6 0.000105322 -0.000007733 0.000116394 29 1 -0.000034021 -0.000018412 0.000010489 30 1 -0.000007688 -0.000019636 -0.000010310 31 6 -0.000120425 0.000099861 0.000135633 32 1 0.000040296 0.000027327 0.000013055 33 6 -0.000006731 0.000144870 -0.000248331 34 6 0.000036553 -0.000145157 -0.000046966 35 1 0.000004800 0.000006818 0.000065758 36 1 -0.000015851 0.000032438 -0.000036337 37 1 -0.000000839 -0.000023803 -0.000009805 38 6 -0.000102363 -0.000030694 -0.000056998 39 1 -0.000010968 0.000015624 0.000011279 40 1 -0.000001265 -0.000018192 0.000021412 41 6 -0.000070645 0.000156813 -0.000094217 42 1 0.000054252 0.000011458 0.000025011 43 1 0.000044201 -0.000103165 0.000096643 44 6 0.000443511 -0.000078503 0.000311952 45 6 -0.000431962 0.000205734 -0.000227019 46 1 0.000005434 0.000009332 -0.000000104 47 6 -0.000273326 -0.000125863 0.000031280 48 1 -0.000023124 0.000081082 0.000000460 49 1 0.000143799 0.000052975 0.000032156 50 1 0.000061218 -0.000067442 0.000003497 51 6 0.000465249 0.000067644 -0.000052507 52 1 -0.000329264 -0.000120060 -0.000335449 53 1 -0.000049565 -0.000156627 0.000376380 54 17 0.000001808 0.000114086 -0.000111659 55 7 0.000906776 -0.000758238 -0.000055661 56 1 -0.000663420 0.000284881 0.000144933 57 1 -0.000111248 0.000280391 -0.000314425 58 1 -0.000047240 0.000140662 0.000262628 59 1 0.000339083 0.000167374 -0.000022815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906776 RMS 0.000170457 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 = 0.18309 NET REACTION COORDINATE UP TO THIS POINT = 86.87304 # 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 2.792881 1.225342 -0.463396 2 6 0 1.695541 0.103939 -0.523448 3 6 0 1.657577 -0.856192 0.689287 4 6 0 1.557200 -0.054448 1.994747 5 6 0 2.698683 0.963675 2.099049 6 6 0 2.686523 1.914815 0.910595 7 1 0 0.758699 0.675009 -0.473623 8 1 0 0.619464 0.506463 2.019893 9 1 0 1.556819 -0.733948 2.854536 10 1 0 2.566181 1.527360 3.027587 11 1 0 3.667724 0.463062 2.192225 12 1 0 1.753861 2.494426 0.936792 13 6 0 2.480491 2.285281 -1.532034 14 1 0 3.140590 3.144000 -1.377607 15 1 0 2.658045 1.919704 -2.547769 16 1 0 1.444308 2.634510 -1.467288 17 6 0 4.226616 0.737685 -0.713034 18 1 0 4.321772 0.214854 -1.669538 19 1 0 4.881139 1.611818 -0.756936 20 1 0 4.612988 0.081922 0.067725 21 6 0 2.829701 -1.841342 0.792105 22 1 0 2.593974 -2.639077 1.503054 23 1 0 3.103960 -2.307909 -0.156770 24 1 0 3.721798 -1.346495 1.169754 25 6 0 1.670119 -0.658956 -1.838108 26 1 0 1.602373 0.011237 -2.696738 27 1 0 2.562418 -1.273429 -1.980826 28 6 0 0.385307 -1.575807 -1.923071 29 1 0 -0.480971 -0.910743 -1.916779 30 1 0 0.404229 -2.162444 -2.842572 31 6 0 0.269520 -1.770654 0.567363 32 1 0 0.347733 -2.512521 1.368157 33 6 0 0.452703 -2.402984 -0.724234 34 6 0 0.844549 -3.812067 -0.841420 35 1 0 1.469114 -4.014092 -1.714484 36 1 0 1.270693 -4.227050 0.071600 37 1 0 -0.106528 -4.345688 -1.019640 38 6 0 -1.043867 -0.984871 0.733028 39 1 0 -1.069384 -0.593827 1.751413 40 1 0 -1.086895 -0.121225 0.065617 41 6 0 -2.282196 -1.866098 0.501471 42 1 0 -2.288513 -2.233452 -0.532554 43 1 0 -2.228842 -2.748697 1.152539 44 6 0 -3.559079 -1.102941 0.770512 45 6 0 -4.212824 -0.544955 -0.260737 46 1 0 -3.811356 -0.684748 -1.263419 47 6 0 -3.974637 -1.021914 2.210628 48 1 0 -4.275279 -2.010746 2.576318 49 1 0 -3.144445 -0.691375 2.844593 50 1 0 -4.804246 -0.336579 2.381029 51 6 0 -5.438798 0.293265 -0.200674 52 1 0 -6.177048 -0.022893 -0.939157 53 1 0 -5.907594 0.308077 0.780911 54 17 0 -5.042416 2.012244 -0.613126 55 7 0 5.255654 4.590496 -0.582932 56 1 0 6.231137 4.330239 -0.667136 57 1 0 5.047404 5.189501 -1.375458 58 1 0 5.180156 5.169750 0.245957 59 1 0 3.501388 2.642232 0.987882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3058622 0.1268762 0.1070453 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.5915069994 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000232 0.000029 0.000133 Rot= 1.000000 0.000051 -0.000010 0.000052 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) = -1298.98554798 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19668179D+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 -0.000116167 -0.000098451 -0.000049705 2 6 0.000139978 -0.000033168 -0.000034857 3 6 -0.000127809 0.000143472 -0.000109565 4 6 0.000042163 -0.000207937 0.000103589 5 6 0.000201454 -0.000313383 -0.000019650 6 6 0.000342166 0.000285637 -0.000041553 7 1 -0.000052970 0.000005352 0.000048008 8 1 -0.000174054 0.000088187 -0.000008089 9 1 0.000025907 0.000059813 -0.000084485 10 1 -0.000018997 0.000084224 0.000080212 11 1 -0.000128694 0.000123230 -0.000026766 12 1 -0.000043644 0.000056032 0.000009944 13 6 0.000137692 0.000228783 -0.000005487 14 1 -0.000194627 -0.000210269 -0.000059442 15 1 0.000015496 0.000007942 0.000047124 16 1 0.000068766 -0.000045524 0.000032813 17 6 -0.000157684 -0.000157999 -0.000116593 18 1 0.000005660 -0.000002345 0.000087299 19 1 0.000125831 0.000141958 -0.000005563 20 1 0.000042423 -0.000001534 0.000007789 21 6 -0.000056958 -0.000024462 0.000053100 22 1 0.000004505 0.000027072 -0.000023922 23 1 -0.000007493 0.000004548 -0.000024825 24 1 0.000000054 0.000000568 -0.000012082 25 6 0.000014303 0.000066078 0.000016775 26 1 -0.000000896 -0.000017756 0.000020886 27 1 0.000026824 -0.000000719 0.000001725 28 6 -0.000088143 0.000048875 -0.000164625 29 1 0.000030467 -0.000014958 0.000001084 30 1 0.000000023 0.000016370 -0.000001966 31 6 0.000023055 -0.000075752 0.000041516 32 1 -0.000034849 0.000005309 -0.000014836 33 6 0.000101544 -0.000187873 0.000115299 34 6 -0.000194630 0.000156073 0.000156057 35 1 0.000121580 0.000020837 -0.000113621 36 1 0.000036131 -0.000020137 0.000032166 37 1 -0.000010860 0.000000656 -0.000002288 38 6 0.000107339 0.000029190 0.000035015 39 1 -0.000027664 -0.000007916 -0.000022296 40 1 -0.000029390 0.000013447 -0.000009110 41 6 0.000178074 -0.000189132 0.000140418 42 1 -0.000013129 0.000011393 0.000024588 43 1 -0.000039284 0.000235520 -0.000165719 44 6 -0.000560458 0.000222652 -0.000512434 45 6 0.000435304 -0.000304465 0.000422291 46 1 0.000008875 0.000002044 0.000052297 47 6 0.000142332 0.000035775 0.000316544 48 1 0.000093815 0.000334805 -0.000139411 49 1 -0.000346631 -0.000164314 -0.000176407 50 1 0.000207597 -0.000136239 -0.000012510 51 6 -0.000423545 -0.000244545 0.000045589 52 1 0.000378976 0.000223194 0.000329156 53 1 0.000076177 0.000120521 -0.000300263 54 17 -0.000124898 -0.000153479 0.000009800 55 7 -0.000813183 0.000383287 -0.000582842 56 1 0.001008117 -0.000256684 -0.000014812 57 1 0.000030887 -0.000272638 0.000541362 58 1 -0.000134971 0.000103179 0.000093647 59 1 -0.000251888 -0.000144348 -0.000010367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008117 RMS 0.000188780 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 = 0.17724 NET REACTION COORDINATE UP TO THIS POINT = 87.05028 # 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 2.791965 1.226880 -0.464404 2 6 0 1.694556 0.105957 -0.524289 3 6 0 1.656524 -0.853529 0.688565 4 6 0 1.556318 -0.052314 1.994161 5 6 0 2.698249 0.965562 2.098404 6 6 0 2.686216 1.917146 0.909468 7 1 0 0.757866 0.677256 -0.474201 8 1 0 0.618391 0.509561 2.018944 9 1 0 1.556148 -0.731627 2.853783 10 1 0 2.565636 1.530229 3.026710 11 1 0 3.666989 0.465916 2.191953 12 1 0 1.753707 2.496952 0.935762 13 6 0 2.480274 2.285850 -1.534048 14 1 0 3.137920 3.145265 -1.380067 15 1 0 2.660652 1.919556 -2.548943 16 1 0 1.443708 2.633272 -1.471326 17 6 0 4.225700 0.739008 -0.713274 18 1 0 4.320287 0.210786 -1.666667 19 1 0 4.880418 1.613784 -0.762189 20 1 0 4.613792 0.087706 0.070930 21 6 0 2.829055 -1.838142 0.791080 22 1 0 2.594606 -2.634938 1.503276 23 1 0 3.101952 -2.305808 -0.157606 24 1 0 3.721750 -1.342746 1.166445 25 6 0 1.668715 -0.657028 -1.838829 26 1 0 1.600570 0.013103 -2.697354 27 1 0 2.561119 -1.271229 -1.981827 28 6 0 0.383861 -1.574264 -1.923351 29 1 0 -0.482280 -0.909089 -1.916102 30 1 0 0.402451 -2.160381 -2.843055 31 6 0 0.269857 -1.769352 0.567341 32 1 0 0.348288 -2.511167 1.368131 33 6 0 0.452489 -2.401759 -0.724174 34 6 0 0.844935 -3.809999 -0.841283 35 1 0 1.467815 -4.012137 -1.715743 36 1 0 1.273390 -4.224571 0.071023 37 1 0 -0.106438 -4.343850 -1.017331 38 6 0 -1.043605 -0.983848 0.733648 39 1 0 -1.069807 -0.593098 1.752010 40 1 0 -1.087359 -0.119950 0.066489 41 6 0 -2.281374 -1.865637 0.502130 42 1 0 -2.287839 -2.232491 -0.531888 43 1 0 -2.228383 -2.747657 1.152308 44 6 0 -3.559961 -1.103690 0.771270 45 6 0 -4.213252 -0.546675 -0.259029 46 1 0 -3.811772 -0.686808 -1.261482 47 6 0 -3.973537 -1.021386 2.211860 48 1 0 -4.267704 -2.010557 2.579734 49 1 0 -3.145507 -0.684332 2.844417 50 1 0 -4.807190 -0.341098 2.381304 51 6 0 -5.440294 0.290327 -0.199475 52 1 0 -6.176106 -0.025483 -0.937255 53 1 0 -5.910003 0.308020 0.780624 54 17 0 -5.045174 2.008541 -0.614249 55 7 0 5.267590 4.580105 -0.579397 56 1 0 6.242809 4.305289 -0.659200 57 1 0 5.073894 5.194253 -1.362889 58 1 0 5.193705 5.147926 0.257853 59 1 0 3.500191 2.644317 0.986582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3064057 0.1267693 0.1070418 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7734169315 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000228 0.000075 0.000123 Rot= 1.000000 0.000013 0.000013 0.000051 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) = -1298.98554540 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19610786D+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 0.000133065 0.000088985 0.000046816 2 6 -0.000024089 0.000028324 0.000053777 3 6 0.000072395 -0.000197422 -0.000013009 4 6 -0.000135405 0.000311166 -0.000053716 5 6 -0.000242075 0.000332705 -0.000070729 6 6 -0.000190731 -0.000296479 0.000011825 7 1 -0.000065538 0.000018893 0.000005388 8 1 0.000181646 -0.000154973 0.000049740 9 1 -0.000038876 -0.000034345 0.000013963 10 1 -0.000025548 -0.000063430 -0.000061809 11 1 0.000202103 -0.000144892 -0.000009919 12 1 -0.000096054 0.000025560 0.000013450 13 6 -0.000105399 -0.000226386 -0.000102657 14 1 0.000254989 0.000257471 0.000103959 15 1 -0.000048170 -0.000006901 -0.000021176 16 1 -0.000148395 0.000019790 -0.000008889 17 6 0.000346191 0.000068754 0.000172106 18 1 0.000043960 -0.000000852 -0.000029659 19 1 -0.000260931 -0.000270387 -0.000028104 20 1 -0.000071815 0.000130515 -0.000173513 21 6 0.000046248 0.000000391 0.000007412 22 1 -0.000012551 -0.000044892 0.000036565 23 1 0.000005498 -0.000013451 -0.000045676 24 1 0.000001093 0.000010179 0.000010866 25 6 -0.000044452 -0.000038968 0.000050198 26 1 -0.000018642 0.000016100 -0.000029176 27 1 0.000031219 -0.000025466 -0.000007852 28 6 0.000050727 0.000036458 0.000177292 29 1 -0.000000130 -0.000042316 -0.000010326 30 1 -0.000012063 -0.000051611 -0.000032664 31 6 -0.000140297 0.000144679 0.000121950 32 1 0.000024545 0.000015285 0.000003029 33 6 0.000024107 0.000322429 -0.000187223 34 6 0.000003283 -0.000193999 0.000030564 35 1 0.000045945 0.000017961 -0.000022396 36 1 -0.000042846 0.000017144 -0.000033303 37 1 -0.000001484 -0.000052361 0.000005797 38 6 -0.000102305 -0.000012079 -0.000049673 39 1 0.000072356 -0.000000745 0.000047393 40 1 0.000000945 -0.000033137 0.000004719 41 6 -0.000341644 0.000399885 -0.000121185 42 1 0.000001868 -0.000042300 -0.000086311 43 1 0.000088936 -0.000269704 0.000211393 44 6 0.000791335 -0.000279281 0.000569595 45 6 -0.000461407 0.000156749 -0.000372407 46 1 -0.000028850 0.000035457 -0.000080721 47 6 -0.000075913 0.000140537 -0.000001618 48 1 -0.000043357 -0.000073199 0.000054635 49 1 -0.000059039 -0.000068695 -0.000100763 50 1 0.000090073 -0.000028668 0.000020811 51 6 0.000726281 0.000281008 0.000235643 52 1 -0.000647113 -0.000344949 -0.000597801 53 1 -0.000057327 -0.000125676 0.000299256 54 17 0.000009063 0.000189119 -0.000060566 55 7 0.001766438 -0.000703454 0.000210182 56 1 -0.001722208 0.000697487 0.000053033 57 1 0.000072695 0.000022203 -0.000178786 58 1 -0.000028782 -0.000066582 -0.000031924 59 1 0.000206429 0.000122366 0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766438 RMS 0.000264471 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 = 0.17605 NET REACTION COORDINATE UP TO THIS POINT = 87.22633 # 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 2.791624 1.227714 -0.466193 2 6 0 1.693849 0.106894 -0.524997 3 6 0 1.656535 -0.852568 0.687791 4 6 0 1.556260 -0.049449 1.992595 5 6 0 2.697517 0.968945 2.096364 6 6 0 2.685727 1.918845 0.907105 7 1 0 0.757487 0.678707 -0.474685 8 1 0 0.618594 0.511134 2.017115 9 1 0 1.555530 -0.728347 2.853005 10 1 0 2.564649 1.533931 3.024152 11 1 0 3.666661 0.468059 2.190513 12 1 0 1.753674 2.499889 0.932770 13 6 0 2.479807 2.286073 -1.536722 14 1 0 3.138689 3.146479 -1.382002 15 1 0 2.661078 1.919132 -2.551294 16 1 0 1.442588 2.633083 -1.475876 17 6 0 4.225353 0.739396 -0.714544 18 1 0 4.318625 0.198222 -1.660919 19 1 0 4.876426 1.614455 -0.778078 20 1 0 4.617447 0.100287 0.076825 21 6 0 2.829869 -1.835985 0.789744 22 1 0 2.597714 -2.631685 1.504297 23 1 0 3.100546 -2.305332 -0.158812 24 1 0 3.723081 -1.339033 1.161967 25 6 0 1.667388 -0.656312 -1.839386 26 1 0 1.598240 0.013787 -2.697982 27 1 0 2.559871 -1.270361 -1.983120 28 6 0 0.383025 -1.573920 -1.922977 29 1 0 -0.483597 -0.909324 -1.915858 30 1 0 0.401039 -2.160706 -2.842477 31 6 0 0.270246 -1.767939 0.567429 32 1 0 0.349252 -2.509575 1.368408 33 6 0 0.452322 -2.400632 -0.723949 34 6 0 0.844283 -3.809644 -0.840465 35 1 0 1.463961 -4.013507 -1.716646 36 1 0 1.275508 -4.222578 0.071167 37 1 0 -0.107757 -4.343840 -1.011614 38 6 0 -1.043597 -0.983224 0.733415 39 1 0 -1.068425 -0.590852 1.751306 40 1 0 -1.088135 -0.120480 0.064763 41 6 0 -2.281180 -1.866264 0.504166 42 1 0 -2.288406 -2.236109 -0.529160 43 1 0 -2.226106 -2.747506 1.157254 44 6 0 -3.557531 -1.103554 0.773009 45 6 0 -4.213825 -0.548534 -0.258862 46 1 0 -3.813505 -0.689583 -1.261837 47 6 0 -3.972776 -1.020990 2.212901 48 1 0 -4.285722 -2.006301 2.575059 49 1 0 -3.139966 -0.703331 2.848103 50 1 0 -4.793074 -0.326229 2.384893 51 6 0 -5.440202 0.288487 -0.198623 52 1 0 -6.179918 -0.033201 -0.934969 53 1 0 -5.908360 0.305611 0.782966 54 17 0 -5.048416 2.006963 -0.615305 55 7 0 5.275908 4.572566 -0.572296 56 1 0 6.246920 4.298506 -0.647515 57 1 0 5.095772 5.204461 -1.346674 58 1 0 5.196479 5.120824 0.277144 59 1 0 3.501485 2.645531 0.983821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3067318 0.1266961 0.1070281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8151103438 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000125 -0.000032 0.000172 Rot= 1.000000 -0.000000 0.000009 0.000029 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98553554 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19796614D+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 -0.000117802 -0.000022729 -0.000086667 2 6 0.000068523 0.000028239 -0.000092547 3 6 -0.000001037 0.000295868 0.000076003 4 6 0.000156370 -0.000392383 0.000185850 5 6 0.000282679 -0.000432737 0.000092866 6 6 0.000351789 0.000463434 -0.000168162 7 1 -0.000090734 -0.000034561 0.000022625 8 1 -0.000305990 0.000178550 -0.000017116 9 1 0.000059169 0.000113770 -0.000121423 10 1 -0.000009169 0.000010567 0.000065532 11 1 -0.000292732 0.000243076 -0.000030081 12 1 0.000061895 -0.000057289 -0.000000386 13 6 0.000386422 0.000442100 0.000032795 14 1 -0.000456002 -0.000495284 -0.000143154 15 1 0.000028137 0.000036071 0.000017846 16 1 0.000119898 -0.000015405 0.000088045 17 6 -0.000209298 -0.000207998 -0.000167212 18 1 -0.000056701 0.000077175 0.000021431 19 1 0.000304135 0.000304229 0.000043665 20 1 0.000097470 -0.000119915 0.000134791 21 6 0.000008074 -0.000123725 0.000126839 22 1 0.000002953 0.000057179 -0.000074778 23 1 0.000038769 -0.000003999 0.000008968 24 1 -0.000032836 -0.000015622 -0.000038277 25 6 0.000011932 0.000059769 -0.000069649 26 1 0.000008646 -0.000032819 0.000009733 27 1 -0.000012023 0.000022403 0.000010465 28 6 -0.000124180 0.000005991 -0.000179532 29 1 0.000030946 -0.000011089 0.000009506 30 1 0.000030335 0.000033478 0.000045957 31 6 -0.000033559 -0.000029532 0.000161778 32 1 -0.000010400 0.000017461 -0.000013526 33 6 0.000088808 -0.000282766 -0.000055332 34 6 -0.000141763 0.000119049 0.000066390 35 1 0.000093014 0.000030122 -0.000051130 36 1 0.000021102 -0.000006135 0.000026839 37 1 -0.000029253 -0.000020884 -0.000018254 38 6 0.000041836 0.000013450 -0.000075796 39 1 -0.000072949 -0.000014554 -0.000030007 40 1 -0.000028846 -0.000040889 0.000048556 41 6 0.000439653 -0.000372418 0.000147962 42 1 0.000046731 0.000088560 0.000123380 43 1 -0.000075587 0.000307304 -0.000237380 44 6 -0.001188762 0.000510114 -0.001032592 45 6 0.001001780 -0.000422212 0.000891479 46 1 0.000006216 -0.000026408 0.000062078 47 6 0.000203251 0.000010160 -0.000109000 48 1 -0.000086805 -0.000214478 0.000078519 49 1 0.000221511 0.000050431 0.000173896 50 1 -0.000271168 0.000216337 0.000009664 51 6 -0.001209448 -0.000606954 -0.000481279 52 1 0.000856055 0.000652836 0.000716787 53 1 0.000113021 0.000004992 -0.000076534 54 17 -0.000087380 -0.000117203 -0.000134211 55 7 -0.001588606 0.000899195 -0.000686888 56 1 0.002226452 -0.000833920 -0.000176959 57 1 -0.000200485 -0.000489439 0.001087409 58 1 -0.000366926 0.000366297 -0.000160127 59 1 -0.000307128 -0.000214862 -0.000059653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226452 RMS 0.000364851 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 = 0.17465 NET REACTION COORDINATE UP TO THIS POINT = 87.40099 # 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 2.792305 1.228147 -0.467546 2 6 0 1.694218 0.107424 -0.525646 3 6 0 1.656991 -0.851409 0.687901 4 6 0 1.555910 -0.048917 1.992496 5 6 0 2.696633 0.970054 2.095795 6 6 0 2.685669 1.920128 0.905144 7 1 0 0.757555 0.678719 -0.475388 8 1 0 0.617495 0.512727 2.015985 9 1 0 1.555597 -0.726641 2.853246 10 1 0 2.561921 1.535970 3.022916 11 1 0 3.665473 0.471636 2.191432 12 1 0 1.753593 2.499688 0.929690 13 6 0 2.480315 2.285244 -1.538682 14 1 0 3.136212 3.145345 -1.386310 15 1 0 2.660892 1.917646 -2.553191 16 1 0 1.443291 2.631619 -1.476583 17 6 0 4.226623 0.740499 -0.714907 18 1 0 4.319214 0.195089 -1.658856 19 1 0 4.877940 1.616886 -0.783044 20 1 0 4.620917 0.105654 0.080012 21 6 0 2.830682 -1.834952 0.789999 22 1 0 2.599672 -2.629815 1.505340 23 1 0 3.101246 -2.304795 -0.158221 24 1 0 3.724153 -1.336735 1.159971 25 6 0 1.667028 -0.656191 -1.840011 26 1 0 1.597422 0.013535 -2.698757 27 1 0 2.559391 -1.270114 -1.983963 28 6 0 0.382497 -1.574122 -1.923376 29 1 0 -0.484026 -0.909578 -1.915848 30 1 0 0.401040 -2.160592 -2.842828 31 6 0 0.270364 -1.767980 0.567702 32 1 0 0.350058 -2.509252 1.368838 33 6 0 0.452202 -2.401149 -0.724139 34 6 0 0.844459 -3.809718 -0.840423 35 1 0 1.463445 -4.013421 -1.717156 36 1 0 1.276897 -4.221752 0.071127 37 1 0 -0.107363 -4.344750 -1.010080 38 6 0 -1.043828 -0.983620 0.733664 39 1 0 -1.069889 -0.591069 1.751356 40 1 0 -1.088666 -0.121056 0.065170 41 6 0 -2.280821 -1.866563 0.504399 42 1 0 -2.287118 -2.236023 -0.528548 43 1 0 -2.227634 -2.746884 1.156855 44 6 0 -3.559871 -1.103778 0.772227 45 6 0 -4.212616 -0.547930 -0.257852 46 1 0 -3.813076 -0.689391 -1.260824 47 6 0 -3.973987 -1.020679 2.213268 48 1 0 -4.331748 -1.996169 2.563562 49 1 0 -3.127591 -0.747668 2.853730 50 1 0 -4.764046 -0.291295 2.392200 51 6 0 -5.441356 0.287397 -0.195815 52 1 0 -6.179606 -0.028054 -0.929062 53 1 0 -5.905177 0.304827 0.788031 54 17 0 -5.048718 2.005978 -0.615904 55 7 0 5.276754 4.570738 -0.568928 56 1 0 6.250939 4.283277 -0.641754 57 1 0 5.104048 5.206773 -1.339079 58 1 0 5.199728 5.118459 0.281597 59 1 0 3.500122 2.646880 0.981339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068275 0.1266605 0.1070178 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.6888993428 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000075 0.000045 0.000090 Rot= 1.000000 -0.000000 0.000001 0.000030 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98551337 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19931058D+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 0.000041022 -0.000064200 0.000069171 2 6 0.000042199 -0.000142400 -0.000063694 3 6 -0.000080804 -0.000246419 -0.000157943 4 6 -0.000308578 0.000466078 -0.000174416 5 6 -0.000256606 0.000538819 -0.000175895 6 6 0.000085537 -0.000522854 0.000148851 7 1 -0.000041897 0.000070796 0.000039510 8 1 0.000299859 -0.000276456 0.000039648 9 1 -0.000011851 -0.000093527 0.000037990 10 1 0.000035996 0.000013952 -0.000013694 11 1 0.000362969 -0.000247836 0.000028643 12 1 -0.000337980 0.000243569 0.000048211 13 6 -0.000515443 -0.000528842 -0.000335491 14 1 0.000598905 0.000612540 0.000187264 15 1 -0.000019777 0.000011178 0.000050763 16 1 -0.000136321 -0.000000033 -0.000039349 17 6 0.000420404 0.000153175 0.000184747 18 1 0.000044389 0.000042869 0.000025996 19 1 -0.000366676 -0.000430568 0.000086574 20 1 -0.000141937 0.000136566 -0.000311273 21 6 0.000022635 0.000267122 -0.000043292 22 1 -0.000035114 -0.000061800 0.000073334 23 1 -0.000034340 -0.000059089 -0.000083782 24 1 -0.000054487 -0.000044687 0.000058639 25 6 -0.000074082 -0.000019401 0.000091659 26 1 0.000007725 0.000021484 -0.000004053 27 1 0.000063017 -0.000047159 -0.000005984 28 6 0.000085195 -0.000011151 0.000176856 29 1 -0.000027402 0.000009616 -0.000015871 30 1 -0.000026663 -0.000043008 -0.000054290 31 6 0.000073039 0.000002427 -0.000172187 32 1 -0.000012600 -0.000029575 0.000000376 33 6 -0.000001833 0.000271888 0.000153069 34 6 -0.000021551 -0.000027121 0.000084445 35 1 0.000080950 -0.000011119 -0.000031419 36 1 0.000014659 -0.000019502 -0.000018158 37 1 -0.000035774 -0.000012644 -0.000032684 38 6 0.000011279 0.000011900 0.000061754 39 1 0.000064706 0.000032907 0.000054486 40 1 -0.000006929 0.000078345 -0.000059771 41 6 -0.000711121 0.000388084 -0.000053496 42 1 -0.000046656 -0.000072162 -0.000169915 43 1 0.000079646 -0.000287427 0.000224463 44 6 0.001670167 -0.000757289 0.001357787 45 6 -0.001417154 0.000578997 -0.001125788 46 1 0.000030315 0.000090787 -0.000086046 47 6 0.000048509 0.000170832 0.000368128 48 1 0.000222345 0.000365106 -0.000103138 49 1 -0.000664682 -0.000193905 -0.000411996 50 1 0.000355931 -0.000363985 -0.000053663 51 6 0.001749750 0.000809655 0.001384084 52 1 -0.001258863 -0.000836309 -0.001187557 53 1 -0.000006358 0.000046772 -0.000305984 54 17 -0.000103227 -0.000068645 0.000109515 55 7 0.003503298 -0.001503794 0.000704927 56 1 -0.003307128 0.001204271 0.000118755 57 1 -0.000075753 0.000304862 -0.000526977 58 1 -0.000038354 -0.000067302 -0.000232396 59 1 0.000163499 0.000145610 0.000080559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503298 RMS 0.000544785 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 = 0.17183 NET REACTION COORDINATE UP TO THIS POINT = 87.57281 # 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 2.791426 1.227826 -0.467069 2 6 0 1.693522 0.107068 -0.525861 3 6 0 1.655950 -0.851301 0.687391 4 6 0 1.555395 -0.047724 1.991922 5 6 0 2.696880 0.970893 2.095652 6 6 0 2.685146 1.920011 0.905785 7 1 0 0.756940 0.678854 -0.475515 8 1 0 0.617604 0.512436 2.016016 9 1 0 1.555140 -0.726650 2.852285 10 1 0 2.563600 1.536421 3.023162 11 1 0 3.666209 0.470584 2.190399 12 1 0 1.752708 2.501192 0.931124 13 6 0 2.479115 2.285486 -1.538683 14 1 0 3.139456 3.145072 -1.385701 15 1 0 2.658820 1.917981 -2.553023 16 1 0 1.442509 2.632925 -1.475360 17 6 0 4.226060 0.740997 -0.715375 18 1 0 4.320076 0.206536 -1.665153 19 1 0 4.876375 1.617154 -0.772711 20 1 0 4.618941 0.097987 0.072397 21 6 0 2.829893 -1.834101 0.789801 22 1 0 2.597938 -2.630011 1.504216 23 1 0 3.101233 -2.303411 -0.158967 24 1 0 3.722530 -1.336646 1.162082 25 6 0 1.667358 -0.656542 -1.839775 26 1 0 1.598190 0.012939 -2.698711 27 1 0 2.560068 -1.270355 -1.983048 28 6 0 0.383101 -1.574426 -1.922961 29 1 0 -0.483645 -0.909977 -1.915694 30 1 0 0.401051 -2.161467 -2.842298 31 6 0 0.270569 -1.767802 0.567551 32 1 0 0.349635 -2.509371 1.368618 33 6 0 0.452815 -2.400733 -0.723491 34 6 0 0.845053 -3.809433 -0.840184 35 1 0 1.467111 -4.012182 -1.715228 36 1 0 1.274644 -4.223687 0.071636 37 1 0 -0.106551 -4.343583 -1.014721 38 6 0 -1.043905 -0.983823 0.733326 39 1 0 -1.070073 -0.590901 1.751018 40 1 0 -1.089266 -0.121064 0.064768 41 6 0 -2.281318 -1.867383 0.504207 42 1 0 -2.287797 -2.237271 -0.528929 43 1 0 -2.227189 -2.748143 1.157674 44 6 0 -3.556016 -1.103282 0.773360 45 6 0 -4.213907 -0.548497 -0.258233 46 1 0 -3.813727 -0.688976 -1.261386 47 6 0 -3.973486 -1.020684 2.212910 48 1 0 -4.368645 -1.987413 2.549981 49 1 0 -3.121022 -0.786892 2.860225 50 1 0 -4.737755 -0.263244 2.395421 51 6 0 -5.439334 0.288463 -0.195558 52 1 0 -6.181502 -0.035334 -0.930436 53 1 0 -5.905845 0.306733 0.785888 54 17 0 -5.049386 2.005853 -0.615855 55 7 0 5.279381 4.568009 -0.566733 56 1 0 6.250506 4.302058 -0.646485 57 1 0 5.087230 5.180902 -1.351066 58 1 0 5.202571 5.134450 0.269945 59 1 0 3.500198 2.647003 0.982158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068963 0.1266725 0.1070308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8592564727 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000122 0.000023 -0.000196 Rot= 1.000000 0.000024 -0.000009 -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) = -1298.98550333 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20497078D+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 0.000011349 0.000098675 -0.000128709 2 6 0.000003954 0.000224075 0.000021529 3 6 0.000194554 0.000094495 0.000160047 4 6 0.000382008 -0.000424662 0.000163176 5 6 0.000112928 -0.000419403 0.000075866 6 6 -0.000023250 0.000496199 -0.000198619 7 1 0.000008685 -0.000041917 -0.000046906 8 1 -0.000346950 0.000238410 0.000024837 9 1 0.000011242 0.000128399 -0.000096172 10 1 -0.000018157 -0.000017588 0.000007777 11 1 -0.000296405 0.000178322 -0.000042217 12 1 0.000222778 -0.000223748 -0.000024914 13 6 0.000651588 0.000377480 0.000423943 14 1 -0.000576745 -0.000472688 -0.000067712 15 1 -0.000019350 -0.000080256 -0.000128191 16 1 -0.000010802 0.000125822 -0.000028662 17 6 -0.000357031 0.000060378 -0.000124000 18 1 0.000035305 -0.000120497 -0.000089034 19 1 0.000269622 0.000292681 -0.000002740 20 1 -0.000056115 -0.000190684 0.000147988 21 6 -0.000072757 -0.000292834 -0.000068978 22 1 0.000020197 0.000072016 -0.000081655 23 1 -0.000024461 0.000078864 0.000194256 24 1 0.000082626 0.000043707 0.000024695 25 6 -0.000015858 -0.000048194 -0.000087686 26 1 -0.000003052 0.000018777 -0.000034563 27 1 -0.000007051 0.000003399 0.000003391 28 6 -0.000075242 0.000015597 -0.000078696 29 1 0.000040868 -0.000013727 -0.000010252 30 1 0.000027768 0.000025751 0.000054372 31 6 -0.000184610 0.000044618 0.000275953 32 1 0.000037033 0.000059849 -0.000007345 33 6 0.000031859 -0.000196280 -0.000227622 34 6 -0.000030727 -0.000098949 -0.000056946 35 1 -0.000012274 0.000048735 0.000025271 36 1 -0.000024754 0.000038198 0.000044673 37 1 0.000055673 0.000008529 0.000002566 38 6 -0.000047193 -0.000033992 -0.000040052 39 1 0.000029181 -0.000021052 -0.000005323 40 1 -0.000002394 -0.000071146 -0.000002259 41 6 0.000612353 -0.000304255 0.000096411 42 1 -0.000057891 0.000023115 0.000043684 43 1 -0.000000297 0.000176367 -0.000151406 44 6 -0.001710846 0.000863549 -0.001536384 45 6 0.001915042 -0.000682223 0.001286749 46 1 -0.000110924 -0.000038415 0.000057016 47 6 -0.000604720 0.000234856 0.000795134 48 1 0.000368256 0.000918527 -0.000137112 49 1 -0.000606870 -0.000080146 -0.000290382 50 1 0.000851419 -0.001053559 -0.000107451 51 6 -0.001942673 -0.000884164 -0.001589091 52 1 0.001369031 0.000922888 0.001259834 53 1 -0.000043133 -0.000068538 0.000531035 54 17 -0.000043549 0.000109074 -0.000200791 55 7 -0.002650649 0.000308794 -0.000274452 56 1 0.003708869 -0.001339903 -0.000038424 57 1 -0.000638757 0.000446336 -0.000241441 58 1 -0.000339920 0.000535159 0.000594505 59 1 -0.000098779 -0.000092822 -0.000068519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708869 RMS 0.000563731 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 = 0.16881 NET REACTION COORDINATE UP TO THIS POINT = 87.74162 # 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 2.792030 1.228291 -0.466756 2 6 0 1.694450 0.107447 -0.525376 3 6 0 1.656793 -0.851661 0.688115 4 6 0 1.555992 -0.049164 1.992826 5 6 0 2.697362 0.969128 2.095710 6 6 0 2.685203 1.919926 0.906184 7 1 0 0.757469 0.678617 -0.475495 8 1 0 0.617861 0.512479 2.017461 9 1 0 1.556224 -0.727270 2.853083 10 1 0 2.565157 1.533927 3.023855 11 1 0 3.666249 0.469709 2.188858 12 1 0 1.752455 2.497861 0.931796 13 6 0 2.479546 2.286461 -1.536709 14 1 0 3.139534 3.143714 -1.385262 15 1 0 2.653621 1.918944 -2.552213 16 1 0 1.443973 2.637558 -1.469096 17 6 0 4.226073 0.741535 -0.716543 18 1 0 4.322615 0.226328 -1.677101 19 1 0 4.880904 1.617230 -0.752199 20 1 0 4.612629 0.079309 0.059900 21 6 0 2.829569 -1.836187 0.790992 22 1 0 2.594638 -2.634074 1.501554 23 1 0 3.104286 -2.301869 -0.157825 24 1 0 3.721315 -1.340408 1.168200 25 6 0 1.668412 -0.656720 -1.839327 26 1 0 1.600204 0.012508 -2.698576 27 1 0 2.561042 -1.270832 -1.981608 28 6 0 0.383759 -1.574049 -1.922901 29 1 0 -0.482408 -0.909071 -1.916078 30 1 0 0.402151 -2.161091 -2.842143 31 6 0 0.270052 -1.767897 0.568002 32 1 0 0.349113 -2.509208 1.369165 33 6 0 0.452499 -2.400939 -0.723605 34 6 0 0.844674 -3.809698 -0.840574 35 1 0 1.472632 -4.009960 -1.711721 36 1 0 1.267820 -4.225761 0.073230 37 1 0 -0.105264 -4.343126 -1.023766 38 6 0 -1.043846 -0.983428 0.733351 39 1 0 -1.069210 -0.590075 1.750874 40 1 0 -1.088729 -0.121405 0.063905 41 6 0 -2.280724 -1.866845 0.504479 42 1 0 -2.287902 -2.236924 -0.528512 43 1 0 -2.226790 -2.747197 1.157850 44 6 0 -3.558426 -1.103324 0.772148 45 6 0 -4.210689 -0.547403 -0.257599 46 1 0 -3.812394 -0.688320 -1.261243 47 6 0 -3.975366 -1.020563 2.212627 48 1 0 -4.381693 -1.982040 2.546318 49 1 0 -3.121852 -0.798244 2.861345 50 1 0 -4.729330 -0.256078 2.396934 51 6 0 -5.440830 0.286928 -0.195534 52 1 0 -6.178603 -0.029086 -0.929212 53 1 0 -5.904787 0.304065 0.788719 54 17 0 -5.049405 2.006302 -0.616228 55 7 0 5.278223 4.569141 -0.566756 56 1 0 6.257211 4.307373 -0.660595 57 1 0 5.055760 5.145999 -1.372289 58 1 0 5.213094 5.170093 0.249743 59 1 0 3.499609 2.647484 0.982854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068104 0.1266705 0.1070183 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7279925230 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000051 0.000030 -0.000217 Rot= 1.000000 0.000044 -0.000027 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) = -1298.98549672 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20906543D+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 0.000008984 -0.000069885 0.000087756 2 6 -0.000082774 -0.000137951 -0.000077309 3 6 -0.000084299 -0.000099099 -0.000072240 4 6 -0.000152438 0.000347030 -0.000130045 5 6 -0.000021418 0.000294865 -0.000079112 6 6 0.000563067 -0.000446283 0.000169680 7 1 0.000030683 -0.000021855 0.000022215 8 1 0.000190382 -0.000197378 -0.000011433 9 1 -0.000023329 -0.000152362 0.000139988 10 1 -0.000026354 0.000016858 -0.000021319 11 1 0.000227945 -0.000135732 0.000018009 12 1 -0.000459886 0.000373225 -0.000002237 13 6 -0.000767949 -0.000274168 -0.000053267 14 1 0.000439100 0.000498457 0.000105092 15 1 0.000032638 0.000015335 0.000000125 16 1 0.000162543 -0.000090587 -0.000097783 17 6 0.000495254 0.000084922 0.000207283 18 1 0.000022954 -0.000027264 0.000117126 19 1 -0.000273998 -0.000446911 -0.000027163 20 1 -0.000287544 0.000388740 -0.000368314 21 6 -0.000004901 0.000281520 0.000119207 22 1 -0.000024874 -0.000094314 0.000106549 23 1 0.000004466 -0.000121652 -0.000205008 24 1 0.000000732 -0.000035512 0.000059012 25 6 0.000028551 0.000007171 0.000047589 26 1 -0.000017733 0.000001412 -0.000013995 27 1 0.000015798 -0.000017383 -0.000024431 28 6 0.000110779 -0.000053010 -0.000013285 29 1 -0.000055493 -0.000004541 -0.000005320 30 1 -0.000007097 0.000015883 -0.000011466 31 6 0.000046941 -0.000047151 -0.000242911 32 1 0.000013104 0.000007364 0.000001510 33 6 0.000009631 0.000086364 0.000204264 34 6 0.000001494 0.000163184 0.000043428 35 1 0.000099983 -0.000030987 -0.000103217 36 1 0.000052778 -0.000025520 0.000065250 37 1 -0.000128333 -0.000083354 -0.000016401 38 6 -0.000002593 0.000064791 -0.000043224 39 1 -0.000072270 0.000032540 -0.000008768 40 1 -0.000015347 0.000009456 0.000039823 41 6 -0.000417815 -0.000013160 0.000060332 42 1 0.000070993 -0.000026198 -0.000002292 43 1 -0.000018432 -0.000002237 -0.000005142 44 6 0.001681740 -0.000762224 0.001667483 45 6 -0.002037297 0.000987502 -0.001677366 46 1 0.000116205 0.000045630 0.000019382 47 6 0.000049759 0.000109425 -0.000121490 48 1 0.000060947 0.000005815 0.000127863 49 1 -0.000132578 -0.000035246 -0.000196908 50 1 -0.000148207 -0.000124344 0.000055316 51 6 0.001998507 0.000860118 0.001586144 52 1 -0.001202263 -0.000843342 -0.001076291 53 1 0.000097039 0.000027550 -0.000537976 54 17 -0.000163630 -0.000247673 0.000167320 55 7 0.002504115 0.000050405 -0.000205906 56 1 -0.002822263 0.000981343 0.000551750 57 1 0.000237779 -0.000246937 0.000972359 58 1 0.000186527 -0.000815748 -0.001309953 59 1 -0.000110298 -0.000026895 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822263 RMS 0.000523117 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 = 0.16859 NET REACTION COORDINATE UP TO THIS POINT = 87.91021 # 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 2.790875 1.228802 -0.465560 2 6 0 1.694180 0.107100 -0.524794 3 6 0 1.656561 -0.851845 0.688603 4 6 0 1.556134 -0.049495 1.993730 5 6 0 2.698078 0.968495 2.096941 6 6 0 2.685134 1.919232 0.908080 7 1 0 0.757082 0.677608 -0.474816 8 1 0 0.618296 0.511397 2.018827 9 1 0 1.556206 -0.728863 2.853826 10 1 0 2.566077 1.532658 3.025376 11 1 0 3.667231 0.468300 2.189376 12 1 0 1.751885 2.498755 0.934661 13 6 0 2.477314 2.288111 -1.534491 14 1 0 3.138248 3.145979 -1.381522 15 1 0 2.653133 1.922142 -2.550199 16 1 0 1.441808 2.637746 -1.467524 17 6 0 4.224870 0.742570 -0.716486 18 1 0 4.321816 0.230961 -1.678867 19 1 0 4.879587 1.617468 -0.748749 20 1 0 4.609946 0.078230 0.057510 21 6 0 2.829511 -1.836148 0.791991 22 1 0 2.593639 -2.634639 1.501955 23 1 0 3.104991 -2.301883 -0.157181 24 1 0 3.721029 -1.341236 1.170758 25 6 0 1.669251 -0.656347 -1.838989 26 1 0 1.601087 0.013319 -2.697953 27 1 0 2.562110 -1.270149 -1.981265 28 6 0 0.384873 -1.573993 -1.923340 29 1 0 -0.481615 -0.909266 -1.916820 30 1 0 0.403682 -2.160802 -2.842671 31 6 0 0.270144 -1.767993 0.567316 32 1 0 0.349002 -2.509503 1.368396 33 6 0 0.453101 -2.400695 -0.723905 34 6 0 0.845708 -3.809314 -0.841181 35 1 0 1.475093 -4.009138 -1.711740 36 1 0 1.267556 -4.226213 0.072926 37 1 0 -0.104176 -4.342781 -1.026536 38 6 0 -1.043951 -0.983469 0.733240 39 1 0 -1.069727 -0.590967 1.751079 40 1 0 -1.088722 -0.120629 0.064883 41 6 0 -2.281337 -1.866368 0.503827 42 1 0 -2.287933 -2.235450 -0.529532 43 1 0 -2.227763 -2.747256 1.156220 44 6 0 -3.557642 -1.102972 0.772651 45 6 0 -4.213730 -0.548031 -0.258763 46 1 0 -3.812423 -0.688477 -1.261249 47 6 0 -3.974932 -1.020417 2.212344 48 1 0 -4.337569 -1.992461 2.560224 49 1 0 -3.131517 -0.753546 2.854454 50 1 0 -4.760419 -0.288882 2.390985 51 6 0 -5.440153 0.288167 -0.196807 52 1 0 -6.180195 -0.032678 -0.932242 53 1 0 -5.907335 0.305068 0.784914 54 17 0 -5.049797 2.006236 -0.615831 55 7 0 5.281261 4.566384 -0.571470 56 1 0 6.256148 4.307836 -0.662046 57 1 0 5.060412 5.141465 -1.377364 58 1 0 5.214610 5.168358 0.241617 59 1 0 3.499021 2.646995 0.984400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068386 0.1266523 0.1070145 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7556989042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000011 -0.000012 -0.000039 Rot= 1.000000 0.000025 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) = -1298.98553557 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20728412D+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 0.000000999 -0.000031499 -0.000018039 2 6 0.000074974 0.000068957 0.000004935 3 6 0.000122059 -0.000050594 -0.000042358 4 6 0.000136164 -0.000248844 0.000108329 5 6 0.000020883 -0.000151564 -0.000007184 6 6 -0.000213605 0.000176171 -0.000032139 7 1 -0.000108408 0.000050404 -0.000015016 8 1 -0.000113107 0.000078337 0.000004572 9 1 0.000008660 0.000134067 -0.000157127 10 1 0.000004522 0.000048889 0.000031082 11 1 -0.000076323 0.000048867 0.000004648 12 1 0.000143239 -0.000136326 -0.000011358 13 6 0.000243186 0.000067425 0.000123595 14 1 -0.000164239 -0.000065907 -0.000006215 15 1 -0.000011445 -0.000032857 -0.000042067 16 1 -0.000119756 0.000083546 -0.000024877 17 6 -0.000000721 0.000119809 -0.000143590 18 1 -0.000000276 -0.000085270 0.000111351 19 1 0.000033530 0.000003366 -0.000056706 20 1 -0.000029662 -0.000039151 0.000043461 21 6 -0.000043146 -0.000125577 -0.000089141 22 1 0.000009415 0.000007444 0.000003722 23 1 -0.000049134 0.000045329 0.000087572 24 1 0.000009416 0.000028245 0.000014816 25 6 -0.000031209 -0.000025941 0.000015061 26 1 -0.000008579 -0.000007855 0.000007464 27 1 0.000008230 -0.000009132 -0.000008130 28 6 -0.000000981 0.000050207 0.000003804 29 1 0.000003415 -0.000013691 -0.000011516 30 1 0.000005597 -0.000025428 -0.000013496 31 6 -0.000124236 0.000026650 0.000218945 32 1 -0.000005762 0.000021296 -0.000024657 33 6 0.000098030 -0.000063545 -0.000109165 34 6 -0.000073725 -0.000024613 -0.000046799 35 1 -0.000002032 0.000028778 0.000028222 36 1 0.000023312 0.000003712 0.000027648 37 1 0.000045220 0.000004700 0.000027426 38 6 0.000053333 0.000025085 0.000016026 39 1 0.000028375 -0.000005930 -0.000004876 40 1 -0.000019643 -0.000010927 -0.000023721 41 6 0.000109427 0.000021043 -0.000023270 42 1 -0.000038068 -0.000007924 0.000004753 43 1 0.000054151 -0.000081624 0.000057557 44 6 -0.000844033 0.000310386 -0.000670708 45 6 0.001032145 -0.000320473 0.000718157 46 1 -0.000108588 0.000021156 -0.000095193 47 6 0.000194370 0.000175699 -0.000725261 48 1 -0.000272748 -0.001011246 0.000223330 49 1 0.000867747 0.000297003 0.000606747 50 1 -0.000613008 0.000542621 -0.000013795 51 6 -0.001027497 -0.000381775 -0.000678471 52 1 0.000549939 0.000369173 0.000501916 53 1 0.000070532 0.000012218 0.000147961 54 17 -0.000038747 0.000069402 -0.000068118 55 7 -0.001028208 0.000095770 -0.000445473 56 1 0.001411969 -0.000428079 0.000073482 57 1 -0.000122497 0.000160949 0.000153082 58 1 -0.000158760 0.000144435 0.000231951 59 1 0.000085308 0.000044635 0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411969 RMS 0.000274415 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 = 0.16930 NET REACTION COORDINATE UP TO THIS POINT = 88.07951 # 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 2.791039 1.229049 -0.466042 2 6 0 1.694347 0.107490 -0.524807 3 6 0 1.657066 -0.852235 0.688461 4 6 0 1.556676 -0.050069 1.993522 5 6 0 2.698008 0.968453 2.096805 6 6 0 2.685444 1.919668 0.907648 7 1 0 0.757050 0.678413 -0.474782 8 1 0 0.618576 0.511231 2.018696 9 1 0 1.557450 -0.728231 2.853315 10 1 0 2.565619 1.533282 3.025053 11 1 0 3.667051 0.468966 2.190397 12 1 0 1.753190 2.498267 0.934019 13 6 0 2.477058 2.288485 -1.534355 14 1 0 3.134289 3.147879 -1.379993 15 1 0 2.654282 1.923328 -2.550215 16 1 0 1.440201 2.636556 -1.469309 17 6 0 4.224724 0.742208 -0.716885 18 1 0 4.318432 0.211140 -1.668492 19 1 0 4.877867 1.617142 -0.769043 20 1 0 4.614312 0.092694 0.067750 21 6 0 2.829935 -1.836623 0.791455 22 1 0 2.596314 -2.633358 1.503995 23 1 0 3.103113 -2.303853 -0.157053 24 1 0 3.722127 -1.339926 1.166496 25 6 0 1.668706 -0.656251 -1.838932 26 1 0 1.599788 0.013600 -2.697674 27 1 0 2.561530 -1.269891 -1.982013 28 6 0 0.384659 -1.574267 -1.923268 29 1 0 -0.482173 -0.910096 -1.917552 30 1 0 0.404166 -2.161653 -2.842354 31 6 0 0.269910 -1.767936 0.567623 32 1 0 0.348662 -2.509538 1.368452 33 6 0 0.452971 -2.400832 -0.723793 34 6 0 0.845757 -3.809396 -0.840561 35 1 0 1.470593 -4.010464 -1.713731 36 1 0 1.272634 -4.223972 0.072445 37 1 0 -0.104422 -4.344031 -1.018876 38 6 0 -1.043952 -0.983121 0.732907 39 1 0 -1.068571 -0.589938 1.750437 40 1 0 -1.088818 -0.121160 0.063231 41 6 0 -2.281628 -1.866350 0.504351 42 1 0 -2.288948 -2.236776 -0.528648 43 1 0 -2.227006 -2.747053 1.157868 44 6 0 -3.559941 -1.103645 0.771803 45 6 0 -4.211958 -0.547678 -0.258068 46 1 0 -3.814859 -0.688808 -1.262456 47 6 0 -3.973931 -1.020064 2.212560 48 1 0 -4.303558 -2.003688 2.571018 49 1 0 -3.133766 -0.718342 2.849746 50 1 0 -4.783685 -0.310982 2.386685 51 6 0 -5.442078 0.287251 -0.197179 52 1 0 -6.179589 -0.028970 -0.931566 53 1 0 -5.906573 0.305184 0.786411 54 17 0 -5.049823 2.006650 -0.616204 55 7 0 5.280403 4.566979 -0.573096 56 1 0 6.255689 4.291672 -0.654764 57 1 0 5.086563 5.176713 -1.359628 58 1 0 5.208870 5.139561 0.261507 59 1 0 3.500764 2.646845 0.984155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068134 0.1266473 0.1070051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.6383281947 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000140 -0.000037 0.000253 Rot= 1.000000 -0.000024 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) = -1298.98553424 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20274625D+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 -0.000046970 0.000072139 0.000042004 2 6 -0.000173263 -0.000136329 0.000072937 3 6 -0.000102162 0.000050382 -0.000048114 4 6 -0.000071576 0.000422479 -0.000255446 5 6 -0.000026926 0.000252942 -0.000021981 6 6 0.000818084 -0.000355241 0.000106506 7 1 0.000097042 -0.000122398 0.000033483 8 1 0.000094057 -0.000117870 -0.000006174 9 1 -0.000044379 -0.000289361 0.000298767 10 1 -0.000037773 -0.000054913 -0.000068230 11 1 0.000109991 -0.000069447 -0.000034570 12 1 -0.000461017 0.000389815 0.000018683 13 6 -0.000653679 -0.000124763 -0.000189001 14 1 0.000382335 0.000303223 -0.000017342 15 1 0.000084433 0.000027611 0.000004726 16 1 0.000184672 -0.000165808 0.000025744 17 6 0.000032670 -0.000188444 0.000286896 18 1 -0.000019810 0.000012633 -0.000242215 19 1 0.000035927 0.000041011 0.000012642 20 1 0.000019323 0.000089305 0.000027065 21 6 -0.000016370 0.000280467 0.000068197 22 1 -0.000046917 -0.000021032 0.000020687 23 1 0.000045037 -0.000126491 -0.000181925 24 1 0.000006205 -0.000034242 0.000001467 25 6 -0.000028751 0.000076191 -0.000045483 26 1 0.000021270 -0.000005223 -0.000024147 27 1 0.000006189 -0.000006008 0.000012193 28 6 0.000003422 -0.000075114 -0.000069159 29 1 -0.000023862 0.000019744 0.000022450 30 1 -0.000002867 0.000050493 0.000027039 31 6 0.000013221 -0.000025401 -0.000163930 32 1 -0.000002460 -0.000009952 0.000070238 33 6 0.000033325 0.000043965 0.000070641 34 6 0.000073211 0.000064909 0.000167259 35 1 0.000104900 -0.000025636 -0.000082897 36 1 -0.000006833 0.000015058 -0.000028560 37 1 -0.000148489 -0.000066297 -0.000025959 38 6 -0.000079476 -0.000000284 -0.000125169 39 1 -0.000098561 0.000033012 -0.000011094 40 1 0.000007447 -0.000030006 0.000087887 41 6 -0.000078494 -0.000153632 0.000143407 42 1 0.000092362 0.000036804 0.000058043 43 1 -0.000062860 0.000230435 -0.000158749 44 6 0.001654835 -0.000836574 0.001704055 45 6 -0.002370879 0.001035423 -0.001892030 46 1 0.000215592 0.000005369 0.000256554 47 6 0.000085203 -0.000176468 0.000852642 48 1 0.000308254 0.001095503 -0.000277072 49 1 -0.001016673 -0.000356194 -0.000664448 50 1 0.000561016 -0.000583364 0.000013875 51 6 0.001953593 0.000729755 0.001363754 52 1 -0.001012656 -0.000704787 -0.000955496 53 1 -0.000030390 -0.000010976 -0.000401824 54 17 -0.000134188 -0.000259930 0.000090545 55 7 0.002167979 -0.000798199 0.000356360 56 1 -0.001962526 0.000687447 0.000297961 57 1 -0.000159489 0.000276910 -0.000314857 58 1 0.000042534 -0.000210820 -0.000292083 59 1 -0.000333834 -0.000201820 -0.000016753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370879 RMS 0.000496618 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 = 0.18338 NET REACTION COORDINATE UP TO THIS POINT = 88.26290 # 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 2.790301 1.229599 -0.467629 2 6 0 1.693020 0.107964 -0.525890 3 6 0 1.656277 -0.850336 0.687221 4 6 0 1.556057 -0.047768 1.992086 5 6 0 2.697084 0.970879 2.095500 6 6 0 2.684941 1.920564 0.905751 7 1 0 0.756078 0.678632 -0.475869 8 1 0 0.617990 0.513132 2.016355 9 1 0 1.555844 -0.726766 2.852419 10 1 0 2.563417 1.536367 3.022926 11 1 0 3.666144 0.471430 2.189956 12 1 0 1.752398 2.501830 0.931666 13 6 0 2.477332 2.287236 -1.538513 14 1 0 3.135298 3.147661 -1.385463 15 1 0 2.659041 1.919925 -2.552805 16 1 0 1.440414 2.632892 -1.476271 17 6 0 4.224780 0.742496 -0.716168 18 1 0 4.317176 0.204113 -1.664515 19 1 0 4.876405 1.618685 -0.777678 20 1 0 4.617941 0.102142 0.074707 21 6 0 2.829633 -1.833823 0.789093 22 1 0 2.597197 -2.628987 1.503981 23 1 0 3.100260 -2.304059 -0.159347 24 1 0 3.723255 -1.336938 1.160300 25 6 0 1.667517 -0.655980 -1.839861 26 1 0 1.598456 0.013319 -2.698972 27 1 0 2.560341 -1.269623 -1.982627 28 6 0 0.383487 -1.574479 -1.923172 29 1 0 -0.483298 -0.910147 -1.916276 30 1 0 0.402140 -2.161633 -2.842294 31 6 0 0.270664 -1.767052 0.567867 32 1 0 0.349509 -2.508248 1.369279 33 6 0 0.452854 -2.400686 -0.723407 34 6 0 0.844659 -3.809669 -0.838961 35 1 0 1.464941 -4.013618 -1.714948 36 1 0 1.275653 -4.222197 0.072882 37 1 0 -0.107337 -4.344265 -1.010351 38 6 0 -1.043199 -0.982454 0.733628 39 1 0 -1.069538 -0.590215 1.751529 40 1 0 -1.087775 -0.119515 0.065812 41 6 0 -2.280005 -1.864998 0.503938 42 1 0 -2.286506 -2.232936 -0.529568 43 1 0 -2.225855 -2.746344 1.155358 44 6 0 -3.557231 -1.102955 0.774056 45 6 0 -4.215481 -0.548853 -0.257347 46 1 0 -3.814097 -0.689687 -1.259546 47 6 0 -3.971027 -1.020252 2.214491 48 1 0 -4.289779 -2.005112 2.574672 49 1 0 -3.136331 -0.708266 2.850629 50 1 0 -4.788863 -0.320329 2.386833 51 6 0 -5.442003 0.287243 -0.196104 52 1 0 -6.182044 -0.034417 -0.930861 53 1 0 -5.908752 0.305736 0.785638 54 17 0 -5.051965 2.004689 -0.617337 55 7 0 5.287019 4.561385 -0.567139 56 1 0 6.258287 4.281292 -0.641737 57 1 0 5.110344 5.195788 -1.340573 58 1 0 5.209840 5.111040 0.282191 59 1 0 3.498889 2.647531 0.981982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3070982 0.1265980 0.1070084 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.8102319202 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000116 0.000004 0.000183 Rot= 1.000000 0.000008 0.000020 0.000032 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98554599 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20016548D+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 0.000152488 -0.000056011 0.000084268 2 6 0.000178129 0.000137602 -0.000172077 3 6 0.000077273 -0.000200370 0.000138529 4 6 -0.000033132 -0.000112872 0.000110347 5 6 -0.000090480 -0.000033212 -0.000008595 6 6 -0.000670379 0.000289321 -0.000167073 7 1 -0.000096985 0.000090825 -0.000015933 8 1 -0.000033169 -0.000009672 0.000043239 9 1 0.000011441 0.000131206 -0.000137205 10 1 0.000024154 0.000007340 0.000042058 11 1 0.000067486 -0.000035567 0.000009557 12 1 0.000262814 -0.000287620 0.000009143 13 6 0.000525204 -0.000029495 0.000070677 14 1 -0.000177170 -0.000120557 0.000032697 15 1 -0.000098203 -0.000001457 -0.000028806 16 1 -0.000241044 0.000145639 -0.000031177 17 6 0.000165131 0.000066202 -0.000095140 18 1 0.000103982 0.000041879 0.000255782 19 1 -0.000223649 -0.000206497 0.000038258 20 1 -0.000152577 0.000058093 -0.000307083 21 6 0.000121279 -0.000148312 -0.000041800 22 1 0.000054791 0.000013298 -0.000012689 23 1 -0.000057036 0.000082561 0.000134414 24 1 -0.000023283 -0.000001020 0.000026300 25 6 -0.000086108 -0.000038081 0.000013348 26 1 -0.000015703 0.000012581 -0.000019987 27 1 0.000018407 -0.000007638 -0.000007888 28 6 0.000028608 -0.000003642 0.000074810 29 1 0.000001840 -0.000011514 -0.000013491 30 1 -0.000001926 -0.000010399 -0.000004352 31 6 -0.000056269 0.000034242 -0.000021769 32 1 0.000056349 0.000040401 -0.000025699 33 6 -0.000038638 -0.000010600 -0.000002389 34 6 -0.000120181 0.000012342 -0.000121043 35 1 0.000007306 0.000014630 0.000047333 36 1 0.000034443 -0.000016230 0.000070509 37 1 0.000074204 0.000052584 -0.000013370 38 6 0.000098463 0.000067459 0.000215821 39 1 0.000104095 -0.000026942 0.000005800 40 1 -0.000010095 0.000119070 -0.000149502 41 6 -0.000183730 0.000123441 -0.000030311 42 1 -0.000101747 -0.000075685 -0.000150001 43 1 0.000053239 -0.000182907 0.000115450 44 6 -0.001011715 0.000574377 -0.001149847 45 6 0.001449875 -0.000650617 0.001355218 46 1 -0.000116022 -0.000008193 -0.000237705 47 6 -0.000530339 0.000252107 0.000067928 48 1 0.000005123 0.000171321 0.000039251 49 1 0.000006606 0.000005628 -0.000005301 50 1 0.000499041 -0.000447655 -0.000016614 51 6 -0.000909339 -0.000385892 -0.000615271 52 1 0.000459670 0.000315206 0.000410617 53 1 0.000017137 0.000003098 0.000206999 54 17 -0.000005694 0.000109770 -0.000076511 55 7 -0.000378326 0.000920678 -0.000528623 56 1 0.000661277 -0.000235167 -0.000098762 57 1 -0.000005370 -0.000749274 0.001036746 58 1 -0.000204231 0.000006448 -0.000345975 59 1 0.000352680 0.000203749 -0.000003111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449875 RMS 0.000297911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt504 Step number 1 out of a maximum of 20 Point Number: 504 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16324 NET REACTION COORDINATE UP TO THIS POINT = 88.42614 # 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 2.790621 1.230356 -0.469864 2 6 0 1.693518 0.108952 -0.527309 3 6 0 1.656578 -0.849051 0.687089 4 6 0 1.555386 -0.044838 1.990936 5 6 0 2.696266 0.974284 2.093079 6 6 0 2.683946 1.923337 0.902392 7 1 0 0.756406 0.679863 -0.477578 8 1 0 0.617205 0.515666 2.014652 9 1 0 1.555549 -0.722210 2.851935 10 1 0 2.563068 1.540512 3.020268 11 1 0 3.665575 0.475065 2.187587 12 1 0 1.751218 2.502599 0.927330 13 6 0 2.477829 2.287051 -1.541654 14 1 0 3.136675 3.146400 -1.390096 15 1 0 2.656092 1.918528 -2.556137 16 1 0 1.441136 2.635493 -1.478005 17 6 0 4.225032 0.743739 -0.718382 18 1 0 4.319636 0.210276 -1.668664 19 1 0 4.876206 1.619805 -0.773762 20 1 0 4.616553 0.098947 0.068731 21 6 0 2.830536 -1.832027 0.790462 22 1 0 2.598262 -2.627869 1.504504 23 1 0 3.102681 -2.300965 -0.157869 24 1 0 3.722917 -1.334288 1.163374 25 6 0 1.667420 -0.656053 -1.840642 26 1 0 1.598187 0.012572 -2.700279 27 1 0 2.560186 -1.269888 -1.983284 28 6 0 0.383170 -1.574001 -1.923065 29 1 0 -0.483443 -0.909466 -1.916173 30 1 0 0.401151 -2.161513 -2.842026 31 6 0 0.270433 -1.765488 0.567707 32 1 0 0.350105 -2.506171 1.369467 33 6 0 0.452665 -2.399565 -0.723083 34 6 0 0.844904 -3.808310 -0.838676 35 1 0 1.467471 -4.011329 -1.713123 36 1 0 1.273801 -4.221737 0.073811 37 1 0 -0.106373 -4.342634 -1.013542 38 6 0 -1.043859 -0.981398 0.733585 39 1 0 -1.068938 -0.588850 1.751315 40 1 0 -1.089344 -0.118902 0.064753 41 6 0 -2.280871 -1.865310 0.504938 42 1 0 -2.287759 -2.234193 -0.528499 43 1 0 -2.225241 -2.746638 1.157159 44 6 0 -3.558891 -1.103939 0.774679 45 6 0 -4.214667 -0.549785 -0.255472 46 1 0 -3.816034 -0.691319 -1.259063 47 6 0 -3.971622 -1.020565 2.215658 48 1 0 -4.291885 -2.004246 2.577179 49 1 0 -3.135333 -0.710026 2.850545 50 1 0 -4.786667 -0.319449 2.389498 51 6 0 -5.443531 0.284876 -0.194667 52 1 0 -6.182657 -0.036470 -0.928430 53 1 0 -5.908860 0.304270 0.788098 54 17 0 -5.054532 2.002926 -0.617742 55 7 0 5.295986 4.552224 -0.557510 56 1 0 6.267639 4.273135 -0.636882 57 1 0 5.110712 5.167925 -1.340483 58 1 0 5.224285 5.117331 0.281113 59 1 0 3.498478 2.650833 0.977855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3074816 0.1264994 0.1069860 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7633289901 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000126 0.000035 -0.000073 Rot= 1.000000 0.000073 -0.000006 0.000033 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) = -1298.98556224 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20575132D+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 -0.000022606 0.000007712 -0.000068610 2 6 -0.000023285 -0.000061980 0.000025854 3 6 -0.000005681 0.000125585 -0.000078513 4 6 0.000141519 0.000047349 -0.000102761 5 6 0.000022420 0.000099055 -0.000003056 6 6 0.000249106 -0.000077027 0.000015305 7 1 0.000010771 -0.000021759 0.000008492 8 1 -0.000087504 0.000032014 -0.000002223 9 1 0.000012214 -0.000088907 0.000094370 10 1 0.000001388 -0.000032123 -0.000027294 11 1 -0.000002883 0.000004577 0.000001637 12 1 -0.000140379 0.000096182 0.000000421 13 6 -0.000244950 -0.000004926 -0.000002049 14 1 0.000036685 0.000075497 0.000027188 15 1 0.000003629 0.000020633 0.000015067 16 1 0.000174834 -0.000058968 -0.000022897 17 6 -0.000101789 0.000070985 0.000011816 18 1 -0.000008344 -0.000082884 -0.000118559 19 1 0.000109645 0.000127082 0.000013638 20 1 -0.000012964 -0.000131777 0.000117590 21 6 -0.000096921 0.000039469 -0.000032404 22 1 -0.000026160 -0.000010805 0.000020573 23 1 0.000010293 -0.000023834 -0.000005042 24 1 0.000017973 0.000004340 0.000019583 25 6 -0.000012750 -0.000005039 -0.000007667 26 1 0.000003167 0.000013961 -0.000012188 27 1 0.000005100 -0.000012038 0.000000299 28 6 -0.000053905 0.000028955 -0.000053377 29 1 0.000002349 0.000005381 -0.000019055 30 1 0.000015043 -0.000005140 0.000021787 31 6 0.000003738 -0.000044075 0.000097016 32 1 -0.000012065 0.000003635 -0.000015423 33 6 0.000031244 -0.000038491 -0.000024476 34 6 -0.000006749 -0.000013093 0.000027112 35 1 0.000052832 0.000007288 -0.000037339 36 1 0.000001892 0.000005469 0.000038656 37 1 -0.000021888 -0.000024553 -0.000008196 38 6 -0.000034126 -0.000025548 -0.000038771 39 1 -0.000027230 0.000021661 0.000018749 40 1 -0.000003093 -0.000015324 0.000016264 41 6 0.000100348 -0.000060898 0.000128801 42 1 -0.000036165 0.000000455 0.000003425 43 1 -0.000010517 0.000110443 -0.000072211 44 6 0.000472353 -0.000313221 0.000609009 45 6 -0.000671063 0.000363103 -0.000670679 46 1 0.000033209 0.000030254 0.000080504 47 6 0.000089656 -0.000020964 0.000003357 48 1 0.000009210 0.000035457 -0.000032368 49 1 -0.000012018 -0.000029667 -0.000028727 50 1 -0.000076992 0.000031658 0.000000446 51 6 0.000267934 0.000062558 0.000189155 52 1 -0.000111520 -0.000077208 -0.000109382 53 1 0.000025934 -0.000021446 -0.000060487 54 17 -0.000057120 -0.000077314 -0.000005818 55 7 0.000557356 -0.001018587 0.000299794 56 1 0.000246949 -0.000157415 0.000201332 57 1 -0.000547861 0.000795520 -0.000636084 58 1 -0.000170892 0.000331984 0.000178057 59 1 -0.000069372 -0.000043250 0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018587 RMS 0.000176092 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 = 0.15781 NET REACTION COORDINATE UP TO THIS POINT = 88.58394 # 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 2.789568 1.231027 -0.469334 2 6 0 1.692971 0.108872 -0.526941 3 6 0 1.656507 -0.848205 0.686997 4 6 0 1.556349 -0.044592 1.991369 5 6 0 2.697192 0.974518 2.093735 6 6 0 2.684075 1.923082 0.903530 7 1 0 0.755720 0.679026 -0.477092 8 1 0 0.618010 0.516235 2.015506 9 1 0 1.556693 -0.723022 2.852421 10 1 0 2.563670 1.539967 3.021043 11 1 0 3.666681 0.475726 2.187518 12 1 0 1.750074 2.502967 0.928891 13 6 0 2.474895 2.289363 -1.538841 14 1 0 3.134597 3.148036 -1.385818 15 1 0 2.651033 1.923227 -2.554382 16 1 0 1.439809 2.637475 -1.472056 17 6 0 4.224168 0.744790 -0.719437 18 1 0 4.320437 0.232768 -1.682334 19 1 0 4.879627 1.620381 -0.751340 20 1 0 4.609314 0.079499 0.055196 21 6 0 2.829864 -1.831859 0.791373 22 1 0 2.594497 -2.629758 1.502263 23 1 0 3.106606 -2.298212 -0.157073 24 1 0 3.720778 -1.335773 1.169906 25 6 0 1.667803 -0.655740 -1.840454 26 1 0 1.598890 0.013063 -2.700021 27 1 0 2.560742 -1.269397 -1.982672 28 6 0 0.383790 -1.574019 -1.923480 29 1 0 -0.483117 -0.909952 -1.917734 30 1 0 0.403037 -2.162149 -2.841980 31 6 0 0.270623 -1.766284 0.567889 32 1 0 0.350106 -2.507178 1.369298 33 6 0 0.453332 -2.399774 -0.723175 34 6 0 0.846847 -3.808195 -0.839206 35 1 0 1.476469 -4.007741 -1.709613 36 1 0 1.268498 -4.223894 0.075484 37 1 0 -0.102394 -4.342663 -1.024341 38 6 0 -1.043834 -0.982380 0.733223 39 1 0 -1.069463 -0.588128 1.750615 40 1 0 -1.089264 -0.120643 0.063856 41 6 0 -2.280564 -1.865912 0.505851 42 1 0 -2.289001 -2.236894 -0.526811 43 1 0 -2.226330 -2.745403 1.159525 44 6 0 -3.557452 -1.103244 0.774927 45 6 0 -4.217510 -0.550447 -0.257489 46 1 0 -3.816861 -0.691614 -1.259919 47 6 0 -3.971617 -1.019436 2.215166 48 1 0 -4.307971 -1.999100 2.571891 49 1 0 -3.132150 -0.725606 2.852331 50 1 0 -4.777031 -0.306447 2.390479 51 6 0 -5.443366 0.285444 -0.194139 52 1 0 -6.185644 -0.037046 -0.926673 53 1 0 -5.907135 0.304126 0.789207 54 17 0 -5.054691 2.002774 -0.618143 55 7 0 5.298824 4.547585 -0.556677 56 1 0 6.272236 4.278442 -0.645624 57 1 0 5.082989 5.128793 -1.362735 58 1 0 5.238403 5.153757 0.255936 59 1 0 3.496757 2.651428 0.978617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3075149 0.1264915 0.1069875 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.6997089118 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= -0.000101 0.000066 -0.000216 Rot= 1.000000 0.000052 -0.000024 -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) = -1298.98553022 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20875377D+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 0.000186096 -0.000077396 0.000189383 2 6 0.000171917 0.000212497 -0.000213455 3 6 0.000146890 -0.000417342 0.000264148 4 6 -0.000222629 -0.000185769 0.000191743 5 6 -0.000044820 -0.000195630 -0.000070212 6 6 -0.001001813 0.000401962 -0.000154241 7 1 -0.000125614 0.000099472 -0.000027028 8 1 0.000061042 -0.000071128 0.000052297 9 1 -0.000010814 0.000198820 -0.000259345 10 1 0.000026583 0.000080501 0.000091859 11 1 0.000055023 -0.000042468 0.000031856 12 1 0.000501552 -0.000434119 0.000032951 13 6 0.000785400 -0.000167202 0.000088326 14 1 -0.000120309 -0.000045234 -0.000053954 15 1 0.000035183 -0.000028591 -0.000065576 16 1 -0.000653745 0.000267928 0.000022242 17 6 0.000319586 0.000057669 -0.000135021 18 1 0.000085196 0.000098401 0.000442716 19 1 -0.000395245 -0.000508611 -0.000058595 20 1 -0.000295063 0.000427002 -0.000460736 21 6 0.000055435 -0.000115765 -0.000003974 22 1 0.000013778 0.000035567 -0.000043215 23 1 -0.000110708 0.000023931 0.000039436 24 1 0.000044809 0.000022108 0.000058050 25 6 -0.000073090 -0.000033875 -0.000010515 26 1 0.000007727 0.000006802 0.000005458 27 1 0.000034020 -0.000001556 0.000002163 28 6 0.000126902 -0.000134069 0.000111193 29 1 -0.000029205 -0.000006563 0.000023651 30 1 -0.000019894 0.000009897 -0.000030471 31 6 -0.000137987 0.000188626 -0.000105122 32 1 0.000053619 0.000019590 0.000048902 33 6 -0.000026210 0.000075792 -0.000006810 34 6 -0.000059872 0.000051161 -0.000076996 35 1 0.000036932 -0.000041688 0.000036549 36 1 0.000091301 -0.000017405 0.000013888 37 1 -0.000014213 -0.000003467 -0.000004024 38 6 0.000166994 0.000127144 0.000224856 39 1 0.000055186 -0.000086950 -0.000128161 40 1 -0.000014218 0.000106670 -0.000125503 41 6 -0.000278567 0.000145978 -0.000216777 42 1 0.000086244 0.000026033 -0.000019335 43 1 0.000081402 -0.000262103 0.000156518 44 6 -0.001801606 0.000961517 -0.002028668 45 6 0.002419501 -0.001171291 0.002321476 46 1 -0.000112604 -0.000042186 -0.000227448 47 6 -0.000533326 0.000336126 -0.000145059 48 1 -0.000042852 -0.000238604 0.000030242 49 1 0.000319950 0.000204608 0.000322415 50 1 0.000354714 -0.000235048 -0.000054748 51 6 -0.001275837 -0.000346322 -0.000647682 52 1 0.000561346 0.000390496 0.000527877 53 1 0.000011094 0.000082988 0.000067296 54 17 -0.000035233 0.000035568 -0.000041907 55 7 -0.001061310 0.002197907 -0.000778245 56 1 0.000429424 0.000064722 -0.000099402 57 1 0.000695727 -0.001366693 0.001506902 58 1 0.000039039 -0.000926997 -0.000618720 59 1 0.000437169 0.000246585 0.000006552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419501 RMS 0.000493630 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 = 0.18412 NET REACTION COORDINATE UP TO THIS POINT = 88.76807 # 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 2.790245 1.231419 -0.468788 2 6 0 1.693360 0.109737 -0.526563 3 6 0 1.656698 -0.848647 0.687369 4 6 0 1.556658 -0.045413 1.991893 5 6 0 2.697975 0.973302 2.094167 6 6 0 2.684994 1.923172 0.904284 7 1 0 0.756165 0.680427 -0.476485 8 1 0 0.618534 0.515380 2.016692 9 1 0 1.557266 -0.723708 2.852411 10 1 0 2.565558 1.538655 3.021913 11 1 0 3.667190 0.473737 2.187647 12 1 0 1.752226 2.502671 0.930379 13 6 0 2.476318 2.289538 -1.538782 14 1 0 3.135679 3.148514 -1.386701 15 1 0 2.653252 1.922586 -2.554040 16 1 0 1.440092 2.638162 -1.473375 17 6 0 4.224207 0.744663 -0.719046 18 1 0 4.318566 0.216373 -1.672398 19 1 0 4.876830 1.620221 -0.768785 20 1 0 4.613876 0.094222 0.064622 21 6 0 2.829974 -1.832459 0.790359 22 1 0 2.596479 -2.628837 1.503451 23 1 0 3.102886 -2.300692 -0.158114 24 1 0 3.722382 -1.335750 1.164742 25 6 0 1.667447 -0.654827 -1.840173 26 1 0 1.598224 0.014163 -2.699565 27 1 0 2.560383 -1.268423 -1.982848 28 6 0 0.383538 -1.573279 -1.923038 29 1 0 -0.483372 -0.909153 -1.917004 30 1 0 0.402506 -2.161094 -2.841744 31 6 0 0.270105 -1.764855 0.567907 32 1 0 0.349337 -2.505552 1.369659 33 6 0 0.452785 -2.398860 -0.722876 34 6 0 0.845711 -3.807523 -0.838565 35 1 0 1.471372 -4.009165 -1.711265 36 1 0 1.271783 -4.221719 0.074901 37 1 0 -0.104635 -4.342126 -1.017658 38 6 0 -1.043983 -0.980408 0.733252 39 1 0 -1.068862 -0.586431 1.750506 40 1 0 -1.089664 -0.118794 0.063269 41 6 0 -2.280972 -1.864634 0.506063 42 1 0 -2.288541 -2.234841 -0.526918 43 1 0 -2.225337 -2.744971 1.159340 44 6 0 -3.558916 -1.103181 0.775085 45 6 0 -4.216052 -0.550702 -0.255938 46 1 0 -3.817038 -0.692764 -1.259191 47 6 0 -3.972177 -1.018479 2.215729 48 1 0 -4.301308 -1.999702 2.575118 49 1 0 -3.133865 -0.716568 2.851693 50 1 0 -4.781123 -0.310564 2.390066 51 6 0 -5.444954 0.283417 -0.194993 52 1 0 -6.184497 -0.039007 -0.928218 53 1 0 -5.909884 0.302860 0.787840 54 17 0 -5.057141 2.001317 -0.619152 55 7 0 5.303132 4.547582 -0.561823 56 1 0 6.275007 4.268987 -0.643532 57 1 0 5.110722 5.157990 -1.348857 58 1 0 5.234692 5.120121 0.272005 59 1 0 3.499675 2.650480 0.979851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3076510 0.1264124 0.1069489 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.6540393595 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000188 -0.000019 0.000192 Rot= 1.000000 0.000033 0.000017 0.000049 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) = -1298.98556828 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20676246D+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 -0.000003906 0.000003218 -0.000022373 2 6 -0.000028323 0.000009646 0.000013221 3 6 0.000018250 0.000015135 -0.000032496 4 6 0.000029774 0.000019225 -0.000007748 5 6 -0.000013965 0.000007416 -0.000033457 6 6 0.000106450 -0.000013987 -0.000005951 7 1 -0.000007163 -0.000019812 0.000005507 8 1 -0.000022204 -0.000003254 0.000012345 9 1 -0.000001827 -0.000002014 -0.000000366 10 1 -0.000010506 0.000002243 0.000005167 11 1 0.000008129 -0.000001276 -0.000010722 12 1 -0.000045991 0.000037041 0.000014260 13 6 -0.000021048 -0.000003008 -0.000018143 14 1 -0.000000622 0.000017087 0.000002566 15 1 0.000007907 0.000001610 0.000004458 16 1 0.000010614 -0.000008484 -0.000002771 17 6 0.000010605 -0.000001372 0.000037368 18 1 -0.000006263 -0.000025710 -0.000053464 19 1 0.000031415 0.000030291 0.000001882 20 1 -0.000022785 -0.000007275 0.000017310 21 6 -0.000006198 0.000029293 -0.000008296 22 1 -0.000003497 -0.000000420 0.000002730 23 1 -0.000015817 -0.000009874 -0.000005997 24 1 -0.000001691 -0.000006144 0.000012979 25 6 -0.000012881 0.000005565 -0.000005679 26 1 0.000000263 -0.000003220 -0.000003049 27 1 0.000001924 -0.000000784 -0.000003409 28 6 0.000022517 -0.000005394 0.000006869 29 1 -0.000011619 -0.000002347 0.000004185 30 1 -0.000002213 -0.000003450 -0.000011925 31 6 -0.000024320 -0.000003981 0.000027157 32 1 0.000003406 0.000008839 0.000001214 33 6 0.000021855 -0.000020680 -0.000033362 34 6 -0.000015255 0.000019753 0.000006994 35 1 0.000022970 0.000007452 0.000008262 36 1 0.000006868 0.000005098 0.000006198 37 1 -0.000008742 -0.000005533 -0.000000090 38 6 -0.000024964 0.000011226 -0.000016212 39 1 -0.000024317 0.000007549 -0.000013358 40 1 -0.000003125 -0.000028558 0.000031423 41 6 0.000026446 -0.000005993 0.000019614 42 1 0.000022111 -0.000002237 0.000014994 43 1 0.000013429 0.000018825 -0.000014883 44 6 -0.000003103 -0.000000600 0.000058221 45 6 -0.000075721 0.000075097 -0.000060598 46 1 -0.000004368 0.000014636 -0.000002800 47 6 0.000111621 0.000047036 -0.000066948 48 1 -0.000038579 -0.000139189 0.000052403 49 1 0.000086318 0.000018135 0.000059195 50 1 -0.000124681 0.000070512 -0.000001619 51 6 0.000063443 -0.000021250 0.000010698 52 1 -0.000013564 -0.000005854 -0.000023150 53 1 0.000003281 -0.000006266 0.000016242 54 17 -0.000056122 -0.000034066 -0.000020452 55 7 0.000276284 -0.000321716 -0.000396391 56 1 -0.000004859 0.000065069 0.000040038 57 1 -0.000061177 -0.000019667 0.000077415 58 1 -0.000124996 0.000231959 0.000320389 59 1 -0.000059469 -0.000045540 -0.000015593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396391 RMS 0.000061997 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 = 0.14886 NET REACTION COORDINATE UP TO THIS POINT = 88.91693 # 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 2.789580 1.232416 -0.470831 2 6 0 1.692506 0.110730 -0.527748 3 6 0 1.656761 -0.846683 0.686427 4 6 0 1.557189 -0.042810 1.990593 5 6 0 2.697954 0.976432 2.092353 6 6 0 2.684812 1.925097 0.901781 7 1 0 0.755407 0.681221 -0.477693 8 1 0 0.618874 0.517784 2.015018 9 1 0 1.557901 -0.720706 2.851606 10 1 0 2.564908 1.542377 3.019551 11 1 0 3.667309 0.477156 2.186431 12 1 0 1.751898 2.505397 0.927518 13 6 0 2.475247 2.289655 -1.541552 14 1 0 3.132947 3.149741 -1.389115 15 1 0 2.654084 1.922304 -2.556252 16 1 0 1.438819 2.636034 -1.478070 17 6 0 4.223868 0.745446 -0.720318 18 1 0 4.317115 0.211238 -1.670880 19 1 0 4.875895 1.621658 -0.776004 20 1 0 4.615487 0.099783 0.066988 21 6 0 2.830509 -1.829710 0.789179 22 1 0 2.598474 -2.625310 1.503742 23 1 0 3.102250 -2.299097 -0.159030 24 1 0 3.723132 -1.332147 1.161626 25 6 0 1.666094 -0.654401 -1.841076 26 1 0 1.596132 0.014069 -2.700804 27 1 0 2.558983 -1.267942 -1.984152 28 6 0 0.382496 -1.573272 -1.922743 29 1 0 -0.484718 -0.909500 -1.916366 30 1 0 0.401045 -2.161446 -2.841259 31 6 0 0.270641 -1.764023 0.568394 32 1 0 0.350833 -2.504352 1.370351 33 6 0 0.452818 -2.398435 -0.722357 34 6 0 0.845970 -3.806939 -0.837139 35 1 0 1.469717 -4.009668 -1.710761 36 1 0 1.273806 -4.219629 0.076235 37 1 0 -0.104769 -4.341994 -1.013139 38 6 0 -1.043706 -0.979866 0.734354 39 1 0 -1.068678 -0.586453 1.751849 40 1 0 -1.089274 -0.117814 0.065217 41 6 0 -2.280428 -1.863932 0.506874 42 1 0 -2.288194 -2.234234 -0.526182 43 1 0 -2.224366 -2.744327 1.159857 44 6 0 -3.558887 -1.103094 0.776246 45 6 0 -4.218302 -0.551948 -0.255397 46 1 0 -3.819551 -0.694492 -1.258748 47 6 0 -3.969724 -1.017690 2.217428 48 1 0 -4.268582 -2.006262 2.587307 49 1 0 -3.137471 -0.685055 2.847935 50 1 0 -4.800261 -0.332288 2.388326 51 6 0 -5.446542 0.282299 -0.194344 52 1 0 -6.186753 -0.041230 -0.926887 53 1 0 -5.910822 0.302630 0.788881 54 17 0 -5.059119 1.999689 -0.620572 55 7 0 5.309583 4.536973 -0.554364 56 1 0 6.279648 4.251520 -0.631836 57 1 0 5.129646 5.162062 -1.334075 58 1 0 5.240449 5.100298 0.287438 59 1 0 3.499083 2.652404 0.976403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3080272 0.1263519 0.1069547 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7055965144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000156 0.000011 0.000164 Rot= 1.000000 0.000058 0.000008 0.000038 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) = -1298.98556076 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.20575652D+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 0.000072502 -0.000022633 0.000046489 2 6 0.000116741 0.000024098 -0.000097893 3 6 0.000025072 -0.000126532 0.000112245 4 6 -0.000136127 -0.000024867 0.000055281 5 6 0.000019054 -0.000114387 -0.000044796 6 6 -0.000385667 0.000169980 -0.000094677 7 1 -0.000088322 0.000063366 0.000018044 8 1 -0.000009771 -0.000021252 0.000039431 9 1 0.000004583 0.000053733 -0.000077728 10 1 0.000006792 0.000027531 0.000049304 11 1 -0.000004963 0.000026068 -0.000000204 12 1 0.000193933 -0.000178097 0.000022586 13 6 0.000347783 -0.000195376 -0.000057869 14 1 0.000038738 0.000053108 -0.000017100 15 1 0.000048474 0.000000133 -0.000051778 16 1 -0.000365523 0.000143088 0.000067196 17 6 0.000167211 -0.000033911 -0.000020103 18 1 0.000035102 0.000117895 0.000138997 19 1 -0.000166862 -0.000211408 0.000004856 20 1 -0.000153348 0.000175152 -0.000212989 21 6 -0.000003968 -0.000084814 0.000036243 22 1 -0.000007882 0.000033200 -0.000036023 23 1 0.000005712 -0.000017260 -0.000015707 24 1 0.000045215 0.000017615 0.000022148 25 6 -0.000006219 -0.000002041 -0.000003714 26 1 0.000003494 0.000017386 0.000004075 27 1 0.000021312 0.000010295 0.000009241 28 6 -0.000019487 -0.000043380 -0.000004669 29 1 0.000002640 -0.000010535 0.000009833 30 1 -0.000001392 0.000007262 -0.000001384 31 6 -0.000046396 0.000115863 -0.000012270 32 1 0.000003728 0.000005515 0.000012630 33 6 -0.000047514 0.000089034 0.000064023 34 6 -0.000074456 -0.000036301 0.000067552 35 1 0.000079259 -0.000021411 -0.000054096 36 1 0.000017360 -0.000006931 -0.000027256 37 1 0.000015681 0.000003020 -0.000008602 38 6 0.000102756 0.000001178 0.000051763 39 1 0.000025719 -0.000030953 -0.000022556 40 1 -0.000017688 0.000054437 -0.000073083 41 6 -0.000119607 0.000026547 -0.000135897 42 1 0.000035819 0.000057414 0.000055670 43 1 -0.000015342 -0.000029182 0.000027101 44 6 -0.000547203 0.000224220 -0.000676461 45 6 0.000820628 -0.000434060 0.000777717 46 1 -0.000023184 -0.000016715 0.000038454 47 6 -0.000335961 -0.000008514 0.000581201 48 1 0.000187843 0.000716396 -0.000285432 49 1 -0.000499940 -0.000142946 -0.000258280 50 1 0.000662793 -0.000459476 -0.000047148 51 6 -0.000349224 -0.000097495 -0.000062294 52 1 0.000102256 0.000105841 0.000111477 53 1 0.000021639 0.000035019 -0.000058245 54 17 -0.000046028 -0.000038573 -0.000012020 55 7 -0.000122788 0.001072824 0.000138100 56 1 0.000198021 0.000003797 -0.000052160 57 1 0.000073565 -0.000629700 0.000582277 58 1 -0.000061634 -0.000489489 -0.000614908 59 1 0.000155070 0.000077226 -0.000006592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072824 RMS 0.000215648 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 = 0.18611 NET REACTION COORDINATE UP TO THIS POINT = 89.10303 # 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 2.789111 1.233765 -0.472304 2 6 0 1.692427 0.111930 -0.528578 3 6 0 1.656562 -0.845319 0.686303 4 6 0 1.556812 -0.040830 1.990047 5 6 0 2.697941 0.978276 2.090842 6 6 0 2.684274 1.927037 0.900062 7 1 0 0.755238 0.682642 -0.478599 8 1 0 0.618562 0.519817 2.014531 9 1 0 1.557897 -0.718031 2.851232 10 1 0 2.565820 1.544630 3.018086 11 1 0 3.667272 0.479101 2.184477 12 1 0 1.751381 2.506111 0.925877 13 6 0 2.474805 2.290624 -1.543335 14 1 0 3.134548 3.149549 -1.392590 15 1 0 2.651021 1.922492 -2.558289 16 1 0 1.438721 2.640156 -1.477737 17 6 0 4.223058 0.747485 -0.722535 18 1 0 4.317772 0.220531 -1.676628 19 1 0 4.875037 1.623585 -0.770771 20 1 0 4.612825 0.096377 0.060557 21 6 0 2.830114 -1.828846 0.789644 22 1 0 2.596881 -2.624756 1.503332 23 1 0 3.102890 -2.297709 -0.158584 24 1 0 3.722586 -1.331715 1.163396 25 6 0 1.666013 -0.653923 -1.841422 26 1 0 1.596110 0.014260 -2.701420 27 1 0 2.559060 -1.267383 -1.984025 28 6 0 0.382350 -1.572866 -1.922620 29 1 0 -0.484776 -0.908987 -1.916670 30 1 0 0.400895 -2.161552 -2.840798 31 6 0 0.270354 -1.762091 0.568553 32 1 0 0.350406 -2.502013 1.370949 33 6 0 0.452463 -2.397296 -0.721702 34 6 0 0.845438 -3.806072 -0.836227 35 1 0 1.471481 -4.008506 -1.708519 36 1 0 1.271111 -4.219654 0.077720 37 1 0 -0.104834 -4.340688 -1.015495 38 6 0 -1.043988 -0.978162 0.734098 39 1 0 -1.068706 -0.583979 1.751253 40 1 0 -1.090300 -0.116758 0.063896 41 6 0 -2.280449 -1.863293 0.507557 42 1 0 -2.287876 -2.233165 -0.525436 43 1 0 -2.223510 -2.743759 1.160526 44 6 0 -3.559265 -1.103417 0.777266 45 6 0 -4.217813 -0.553217 -0.253647 46 1 0 -3.819887 -0.696530 -1.257150 47 6 0 -3.969942 -1.016594 2.218453 48 1 0 -4.279871 -2.000967 2.585092 49 1 0 -3.136000 -0.694810 2.850158 50 1 0 -4.791251 -0.322962 2.390258 51 6 0 -5.448058 0.279407 -0.193410 52 1 0 -6.187724 -0.045302 -0.925196 53 1 0 -5.912063 0.300612 0.789820 54 17 0 -5.062516 1.996757 -0.621541 55 7 0 5.322175 4.528931 -0.548262 56 1 0 6.292503 4.244590 -0.630192 57 1 0 5.133142 5.138847 -1.336154 58 1 0 5.257170 5.102235 0.285186 59 1 0 3.498969 2.654586 0.974431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3084241 0.1262354 0.1069210 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.7142505783 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000134 0.000069 -0.000074 Rot= 1.000000 0.000092 -0.000003 0.000051 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) = -1298.98557280 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21001235D+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 -0.000020643 0.000025047 0.000018440 2 6 -0.000044319 -0.000008307 0.000020965 3 6 0.000040055 0.000007226 -0.000037447 4 6 0.000043220 0.000114247 -0.000063936 5 6 -0.000043486 0.000069032 -0.000010032 6 6 0.000183129 -0.000058643 -0.000013554 7 1 -0.000027834 -0.000042007 0.000007147 8 1 -0.000011435 -0.000013920 0.000013198 9 1 -0.000005111 -0.000073152 0.000066721 10 1 -0.000018159 -0.000025723 -0.000017721 11 1 0.000042660 -0.000022234 -0.000016609 12 1 -0.000111367 0.000089655 0.000028923 13 6 -0.000113532 0.000107048 -0.000021170 14 1 -0.000023449 -0.000013326 -0.000006665 15 1 0.000005080 0.000013975 0.000010160 16 1 0.000107604 -0.000066357 -0.000007260 17 6 0.000070380 -0.000012768 0.000018049 18 1 0.000003424 -0.000046791 -0.000024288 19 1 0.000072860 0.000033378 -0.000010864 20 1 -0.000042228 -0.000013013 -0.000007877 21 6 0.000012415 0.000057755 -0.000004992 22 1 0.000007624 -0.000000849 0.000007257 23 1 -0.000028574 -0.000002927 0.000002732 24 1 -0.000020498 -0.000015849 0.000016402 25 6 -0.000013205 0.000017372 -0.000019611 26 1 -0.000004058 -0.000022420 0.000005799 27 1 0.000004473 0.000004971 0.000000160 28 6 0.000023219 -0.000001566 -0.000003142 29 1 -0.000002666 -0.000007214 0.000003924 30 1 -0.000000316 0.000001405 -0.000001897 31 6 -0.000031297 -0.000012364 0.000041632 32 1 -0.000004078 0.000013909 -0.000004229 33 6 0.000023891 -0.000044701 -0.000057861 34 6 0.000013510 0.000030957 0.000008263 35 1 0.000009756 0.000029574 0.000017537 36 1 0.000001155 0.000011613 -0.000006744 37 1 -0.000025144 -0.000017182 0.000004057 38 6 -0.000042038 0.000013707 0.000002837 39 1 -0.000006931 0.000007090 -0.000007396 40 1 -0.000008025 -0.000023441 0.000020792 41 6 0.000061117 0.000028297 0.000078960 42 1 -0.000018874 -0.000034923 -0.000042509 43 1 0.000012175 0.000016276 -0.000003238 44 6 0.000291298 -0.000096505 0.000299053 45 6 -0.000472269 0.000211840 -0.000348066 46 1 0.000017297 0.000014924 0.000001510 47 6 0.000148347 0.000049350 -0.000232010 48 1 -0.000113044 -0.000335371 0.000127792 49 1 0.000207166 0.000043687 0.000104534 50 1 -0.000263839 0.000216416 0.000031913 51 6 0.000267052 -0.000000755 0.000126164 52 1 -0.000088567 -0.000066039 -0.000112678 53 1 0.000001571 -0.000018174 0.000010945 54 17 -0.000055478 -0.000007527 -0.000024829 55 7 0.000480582 -0.000644148 -0.000375052 56 1 -0.000112730 0.000089272 0.000102674 57 1 -0.000147732 0.000183876 -0.000013768 58 1 -0.000131956 0.000330125 0.000323059 59 1 -0.000098179 -0.000083828 -0.000026151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644148 RMS 0.000116658 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 = 0.15983 NET REACTION COORDINATE UP TO THIS POINT = 89.26286 # 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 2.789046 1.235338 -0.471681 2 6 0 1.692230 0.113339 -0.528127 3 6 0 1.656931 -0.843984 0.686625 4 6 0 1.558094 -0.039956 1.990775 5 6 0 2.699349 0.979018 2.091456 6 6 0 2.685234 1.927825 0.901035 7 1 0 0.754807 0.683263 -0.477962 8 1 0 0.619857 0.520504 2.016208 9 1 0 1.559602 -0.718104 2.851862 10 1 0 2.567535 1.544603 3.018978 11 1 0 3.668788 0.479466 2.184263 12 1 0 1.752107 2.507705 0.927825 13 6 0 2.473354 2.293568 -1.541205 14 1 0 3.132389 3.152308 -1.389802 15 1 0 2.648477 1.927215 -2.556889 16 1 0 1.437808 2.641780 -1.474166 17 6 0 4.223033 0.748633 -0.723443 18 1 0 4.317458 0.225562 -1.679857 19 1 0 4.876702 1.624253 -0.767167 20 1 0 4.611259 0.092751 0.056438 21 6 0 2.830597 -1.827013 0.789965 22 1 0 2.597353 -2.623749 1.502762 23 1 0 3.104199 -2.294793 -0.158426 24 1 0 3.722199 -1.330013 1.165424 25 6 0 1.665924 -0.652141 -1.841276 26 1 0 1.595646 0.016097 -2.701120 27 1 0 2.559266 -1.265097 -1.984067 28 6 0 0.382847 -1.571739 -1.922710 29 1 0 -0.484740 -0.908453 -1.917307 30 1 0 0.402178 -2.160486 -2.840764 31 6 0 0.270141 -1.761088 0.568336 32 1 0 0.350271 -2.500764 1.370879 33 6 0 0.452936 -2.396150 -0.721841 34 6 0 0.847763 -3.804187 -0.836581 35 1 0 1.477892 -4.003943 -1.706362 36 1 0 1.269770 -4.218742 0.078603 37 1 0 -0.101173 -4.339609 -1.021610 38 6 0 -1.044526 -0.977155 0.733331 39 1 0 -1.068540 -0.580559 1.749615 40 1 0 -1.091498 -0.117257 0.061302 41 6 0 -2.280847 -1.863259 0.509495 42 1 0 -2.289617 -2.236865 -0.522588 43 1 0 -2.223480 -2.741763 1.165224 44 6 0 -3.559631 -1.102764 0.777814 45 6 0 -4.220816 -0.555023 -0.254271 46 1 0 -3.823315 -0.699281 -1.257897 47 6 0 -3.971104 -1.014811 2.218925 48 1 0 -4.309784 -1.992830 2.579226 49 1 0 -3.128776 -0.722272 2.853648 50 1 0 -4.772731 -0.298899 2.395173 51 6 0 -5.450218 0.277176 -0.192312 52 1 0 -6.191522 -0.049396 -0.922341 53 1 0 -5.912348 0.298543 0.791960 54 17 0 -5.066708 1.994472 -0.623268 55 7 0 5.332362 4.517966 -0.549953 56 1 0 6.302368 4.235062 -0.634993 57 1 0 5.135656 5.119552 -1.343765 58 1 0 5.272980 5.104986 0.276369 59 1 0 3.499661 2.655165 0.974777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3088018 0.1260910 0.1068707 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.5240879948 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000159 0.000056 -0.000008 Rot= 1.000000 0.000099 -0.000010 0.000053 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) = -1298.98556902 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21310949D+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 0.000026528 -0.000023552 -0.000088636 2 6 0.000110630 -0.000005944 -0.000030309 3 6 -0.000014178 0.000027418 -0.000056632 4 6 -0.000093851 -0.000177188 0.000141500 5 6 0.000068143 -0.000181318 -0.000070179 6 6 -0.000305505 0.000143503 -0.000017772 7 1 -0.000089794 0.000084248 0.000031709 8 1 -0.000062117 0.000035797 0.000025265 9 1 0.000003764 0.000143112 -0.000175082 10 1 -0.000002934 0.000065602 0.000066817 11 1 -0.000061500 0.000056146 -0.000001397 12 1 0.000190702 -0.000159761 -0.000002760 13 6 0.000199039 -0.000365069 -0.000048017 14 1 0.000156052 0.000188451 0.000025847 15 1 0.000062684 -0.000041340 -0.000034941 16 1 -0.000387128 0.000139201 0.000049243 17 6 0.000044993 0.000142696 -0.000042318 18 1 -0.000027946 0.000042764 0.000012107 19 1 -0.000145654 -0.000166653 -0.000004531 20 1 -0.000037253 0.000065831 0.000023003 21 6 -0.000091127 -0.000133463 -0.000005552 22 1 -0.000032496 -0.000002663 -0.000012095 23 1 0.000032657 -0.000036373 -0.000045749 24 1 0.000094477 0.000043891 0.000005949 25 6 0.000022935 -0.000013076 0.000067235 26 1 0.000002791 0.000029706 -0.000011937 27 1 0.000014219 -0.000007425 -0.000004920 28 6 -0.000016764 0.000030088 -0.000031211 29 1 -0.000001904 -0.000015654 0.000009091 30 1 -0.000006156 -0.000016907 -0.000046464 31 6 -0.000061394 0.000087498 0.000096371 32 1 -0.000015921 -0.000013742 0.000011860 33 6 0.000083302 0.000099761 0.000065248 34 6 -0.000170514 -0.000089365 0.000092820 35 1 0.000075371 -0.000046569 -0.000075374 36 1 0.000019824 0.000001531 -0.000038258 37 1 0.000095573 0.000025815 0.000022525 38 6 0.000086593 -0.000022869 -0.000075622 39 1 -0.000045850 -0.000012882 -0.000019921 40 1 -0.000017635 -0.000009711 0.000014460 41 6 -0.000116772 -0.000088477 -0.000127287 42 1 0.000104764 0.000113222 0.000181850 43 1 -0.000007922 0.000054917 -0.000037413 44 6 -0.000542237 0.000208591 -0.000527960 45 6 0.000870633 -0.000372562 0.000654660 46 1 -0.000041062 0.000013976 0.000050616 47 6 0.000057583 -0.000074841 0.000017088 48 1 0.000044725 -0.000011584 -0.000127494 49 1 0.000115729 0.000105296 0.000161576 50 1 -0.000061874 0.000067037 -0.000072796 51 6 -0.000376251 -0.000025928 -0.000064237 52 1 0.000073908 0.000121202 0.000086541 53 1 0.000040009 0.000040722 -0.000069270 54 17 -0.000081987 -0.000094913 -0.000002909 55 7 -0.000412886 0.001139695 0.000197984 56 1 0.000307830 0.000031086 -0.000032698 57 1 0.000206184 -0.000525991 0.000462060 58 1 -0.000005434 -0.000672763 -0.000596047 59 1 0.000122404 0.000059783 0.000024365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139695 RMS 0.000189788 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 = 0.18304 NET REACTION COORDINATE UP TO THIS POINT = 89.44590 # 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 2.788207 1.236740 -0.472265 2 6 0 1.691566 0.114779 -0.528348 3 6 0 1.656364 -0.842709 0.686354 4 6 0 1.557703 -0.039055 1.990652 5 6 0 2.699532 0.979390 2.091022 6 6 0 2.685100 1.928856 0.900828 7 1 0 0.754221 0.685168 -0.477965 8 1 0 0.619620 0.521863 2.016319 9 1 0 1.559449 -0.716746 2.851517 10 1 0 2.568625 1.545110 3.018784 11 1 0 3.668690 0.479615 2.183408 12 1 0 1.752485 2.508482 0.928295 13 6 0 2.472497 2.294747 -1.541709 14 1 0 3.132972 3.153129 -1.391133 15 1 0 2.646923 1.927968 -2.557391 16 1 0 1.436825 2.644786 -1.473805 17 6 0 4.221759 0.750329 -0.724465 18 1 0 4.315591 0.226587 -1.680507 19 1 0 4.874826 1.625778 -0.769357 20 1 0 4.610104 0.095598 0.056243 21 6 0 2.829478 -1.826766 0.789125 22 1 0 2.595853 -2.622704 1.502672 23 1 0 3.101972 -2.295578 -0.159154 24 1 0 3.722295 -1.330377 1.163203 25 6 0 1.665242 -0.650910 -1.841292 26 1 0 1.594845 0.017459 -2.701102 27 1 0 2.558693 -1.263725 -1.984076 28 6 0 0.382358 -1.570954 -1.922562 29 1 0 -0.485340 -0.907813 -1.917541 30 1 0 0.401946 -2.160101 -2.840422 31 6 0 0.269797 -1.759253 0.568653 32 1 0 0.349600 -2.498773 1.371453 33 6 0 0.452389 -2.394891 -0.721215 34 6 0 0.846404 -3.803483 -0.835358 35 1 0 1.476371 -4.004384 -1.705307 36 1 0 1.268638 -4.217691 0.079888 37 1 0 -0.102441 -4.338747 -1.019854 38 6 0 -1.044658 -0.975299 0.733293 39 1 0 -1.069015 -0.578152 1.749358 40 1 0 -1.091960 -0.115774 0.060779 41 6 0 -2.280650 -1.861868 0.509914 42 1 0 -2.288688 -2.234285 -0.522183 43 1 0 -2.222613 -2.740596 1.165006 44 6 0 -3.559549 -1.102544 0.779107 45 6 0 -4.220957 -0.556405 -0.252378 46 1 0 -3.824590 -0.701593 -1.256240 47 6 0 -3.968942 -1.012769 2.220604 48 1 0 -4.295978 -1.992684 2.584662 49 1 0 -3.129435 -0.707482 2.853096 50 1 0 -4.778281 -0.305290 2.394400 51 6 0 -5.452389 0.274107 -0.191469 52 1 0 -6.193475 -0.054110 -0.920513 53 1 0 -5.913969 0.296925 0.792950 54 17 0 -5.070831 1.990948 -0.625527 55 7 0 5.347739 4.512349 -0.549010 56 1 0 6.316769 4.224811 -0.633795 57 1 0 5.156180 5.118491 -1.339445 58 1 0 5.288169 5.089865 0.281860 59 1 0 3.500375 2.655761 0.974818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3091659 0.1259555 0.1068225 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.5208420569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000219 0.000067 0.000087 Rot= 1.000000 0.000105 -0.000001 0.000068 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) = -1298.98557820 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21348307D+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 -0.000028371 0.000010975 0.000037534 2 6 -0.000012942 0.000013451 0.000029318 3 6 0.000014514 -0.000042992 -0.000050557 4 6 0.000039361 0.000118946 -0.000042664 5 6 -0.000065047 0.000040935 -0.000038756 6 6 0.000134124 -0.000009584 0.000014990 7 1 -0.000028229 -0.000033976 0.000011368 8 1 0.000006827 -0.000009360 0.000012946 9 1 -0.000023021 -0.000064301 0.000025366 10 1 -0.000022560 0.000000359 -0.000009285 11 1 0.000030743 -0.000014431 -0.000023790 12 1 -0.000064922 0.000056260 0.000011092 13 6 -0.000029306 0.000128602 0.000019743 14 1 -0.000038617 -0.000024683 -0.000022325 15 1 -0.000000272 -0.000017405 -0.000016351 16 1 0.000065873 -0.000050145 -0.000017859 17 6 -0.000003400 -0.000085690 -0.000022896 18 1 0.000012912 -0.000016634 0.000016337 19 1 0.000056407 0.000066362 -0.000007241 20 1 0.000026683 -0.000010248 -0.000004965 21 6 0.000072967 0.000047225 0.000040273 22 1 0.000005484 -0.000005099 -0.000005967 23 1 -0.000015586 -0.000003316 -0.000019361 24 1 -0.000049724 -0.000016783 -0.000013272 25 6 -0.000018616 0.000013413 -0.000010664 26 1 -0.000008307 -0.000027667 -0.000002044 27 1 0.000006172 0.000007209 -0.000001960 28 6 0.000052132 0.000005860 0.000005846 29 1 -0.000008748 -0.000016320 0.000014285 30 1 -0.000008578 0.000003294 -0.000006374 31 6 -0.000088005 0.000009206 0.000095154 32 1 -0.000006652 0.000018378 -0.000008773 33 6 0.000046696 -0.000071877 -0.000099143 34 6 0.000034133 0.000037574 -0.000003724 35 1 -0.000009302 0.000031059 0.000046639 36 1 0.000005082 0.000011385 -0.000032012 37 1 -0.000045475 -0.000006544 0.000014585 38 6 -0.000008001 0.000028501 0.000025423 39 1 0.000003516 -0.000017469 -0.000026336 40 1 -0.000009699 -0.000021922 0.000018499 41 6 0.000108070 0.000000800 0.000022607 42 1 -0.000008716 -0.000033046 -0.000030621 43 1 0.000036000 -0.000037836 0.000017029 44 6 0.000043176 0.000003886 0.000160574 45 6 -0.000252656 0.000128562 -0.000171768 46 1 0.000009606 0.000007355 0.000016379 47 6 0.000082239 0.000120561 -0.000180704 48 1 -0.000076420 -0.000301771 0.000096683 49 1 0.000157167 0.000055536 0.000104776 50 1 -0.000156621 0.000122514 0.000003405 51 6 0.000129141 0.000005499 0.000069465 52 1 -0.000012959 -0.000020132 -0.000040911 53 1 0.000015298 0.000010987 -0.000031777 54 17 -0.000086486 -0.000033089 -0.000009529 55 7 0.000330039 -0.000598640 -0.000507414 56 1 -0.000039964 0.000077005 0.000053780 57 1 -0.000059855 0.000098254 0.000155823 58 1 -0.000154434 0.000377322 0.000333498 59 1 -0.000082868 -0.000066315 -0.000014373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598640 RMS 0.000097089 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 = 0.16649 NET REACTION COORDINATE UP TO THIS POINT = 89.61240 # 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 2.788473 1.237091 -0.473460 2 6 0 1.691375 0.115189 -0.529349 3 6 0 1.656652 -0.841887 0.685740 4 6 0 1.557910 -0.037145 1.989515 5 6 0 2.698924 0.981813 2.089755 6 6 0 2.684706 1.930151 0.898877 7 1 0 0.754009 0.685126 -0.479207 8 1 0 0.619740 0.523217 2.014674 9 1 0 1.559153 -0.715192 2.850854 10 1 0 2.567103 1.547877 3.017017 11 1 0 3.668265 0.482160 2.182681 12 1 0 1.751883 2.510419 0.925586 13 6 0 2.473385 2.294336 -1.544475 14 1 0 3.131839 3.153526 -1.394371 15 1 0 2.650023 1.926378 -2.559408 16 1 0 1.437431 2.641915 -1.479230 17 6 0 4.222524 0.749941 -0.724409 18 1 0 4.316109 0.219230 -1.676452 19 1 0 4.875204 1.625803 -0.776362 20 1 0 4.612844 0.101261 0.060085 21 6 0 2.830772 -1.824295 0.788490 22 1 0 2.599264 -2.619851 1.503130 23 1 0 3.102060 -2.293808 -0.159681 24 1 0 3.723048 -1.326518 1.161049 25 6 0 1.664424 -0.650884 -1.842199 26 1 0 1.593478 0.016682 -2.702457 27 1 0 2.557795 -1.263709 -1.985122 28 6 0 0.381590 -1.570961 -1.922400 29 1 0 -0.486214 -0.907900 -1.916396 30 1 0 0.400292 -2.159898 -2.840331 31 6 0 0.270106 -1.758709 0.568693 32 1 0 0.350576 -2.497889 1.371675 33 6 0 0.452227 -2.394803 -0.721269 34 6 0 0.846629 -3.802953 -0.834993 35 1 0 1.474300 -4.004638 -1.705918 36 1 0 1.270957 -4.216149 0.079684 37 1 0 -0.103342 -4.338299 -1.016144 38 6 0 -1.044067 -0.974598 0.734437 39 1 0 -1.067611 -0.579254 1.750972 40 1 0 -1.091271 -0.114274 0.062956 41 6 0 -2.279969 -1.861077 0.510456 42 1 0 -2.288691 -2.233323 -0.522087 43 1 0 -2.220838 -2.740690 1.164863 44 6 0 -3.560288 -1.102763 0.780181 45 6 0 -4.223544 -0.557537 -0.251798 46 1 0 -3.826393 -0.703201 -1.255293 47 6 0 -3.968137 -1.012567 2.221865 48 1 0 -4.252371 -2.002592 2.599773 49 1 0 -3.138477 -0.663890 2.847524 50 1 0 -4.806564 -0.337130 2.390677 51 6 0 -5.453877 0.273393 -0.191712 52 1 0 -6.194119 -0.055701 -0.921434 53 1 0 -5.916685 0.297116 0.791919 54 17 0 -5.072790 1.990221 -0.625806 55 7 0 5.351726 4.505947 -0.544304 56 1 0 6.318811 4.212147 -0.624978 57 1 0 5.173120 5.128364 -1.325884 58 1 0 5.291786 5.075209 0.294611 59 1 0 3.499441 2.657059 0.972183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093898 0.1258882 0.1068053 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2105.4305463365 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679620/Gau-2203015.chk" B after Tr= 0.000165 0.000003 0.000110 Rot= 1.000000 0.000040 0.000012 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) = -1298.98556915 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.21080283D+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 0.000034624 -0.000022750 -0.000225548 2 6 0.000148457 -0.000042434 -0.000045414 3 6 -0.000032717 0.000184976 -0.000087525 4 6 -0.000074220 -0.000339142 0.000195038 5 6 0.000090143 -0.000131907 -0.000058590 6 6 -0.000282271 0.000140459 -0.000039239 7 1 -0.000100335 0.000106718 0.000054938 8 1 -0.000121976 0.000067062 0.000017533 9 1 0.000029078 0.000216661 -0.000216844 10 1 0.000012670 0.000052320 0.000056436 11 1 -0.000035803 0.000074503 0.000011934 12 1 0.000161350 -0.000149477 -0.000009151 13 6 0.000103297 -0.000564637 -0.000066794 14 1 0.000234095 0.000276545 0.000097840 15 1 0.000024779 -0.000013445 0.000004480 16 1 -0.000334824 0.000137389 0.000052601 17 6 0.000003345 0.000284970 -0.000038533 18 1 -0.000037604 -0.000000474 -0.000105351 19 1 -0.000153432 -0.000122031 0.000019160 20 1 0.000023092 -0.000073198 0.000138529 21 6 -0.000160765 -0.000177047 0.000001637 22 1 -0.000054995 -0.000019030 0.000008365 23 1 0.000081374 -0.000027398 -0.000050676 24 1 0.000128186 0.000065219 -0.000001176 25 6 0.000041967 -0.000037354 0.000105811 26 1 -0.000003785 0.000062394 -0.000018515 27 1 0.000025587 -0.000021156 -0.000017568 28 6 -0.000084569 0.000071301 -0.000040545 29 1 0.000016294 -0.000007404 -0.000018593 30 1 0.000003270 -0.000027700 -0.000043497 31 6 0.000073686 -0.000010034 0.000057857 32 1 -0.000013332 -0.000032361 0.000002134 33 6 0.000101670 0.000169037 0.000134317 34 6 -0.000308529 -0.000146730 0.000114993 35 1 0.000100662 -0.000032459 -0.000157324 36 1 0.000008603 -0.000012470 0.000014678 37 1 0.000199665 0.000064311 0.000033328 38 6 0.000000570 -0.000087236 -0.000163612 39 1 -0.000045495 0.000052419 0.000082666 40 1 -0.000020244 -0.000002623 0.000026221 41 6 -0.000229619 -0.000067627 -0.000027282 42 1 0.000057655 0.000110004 0.000156229 43 1 -0.000060154 0.000176224 -0.000090876 44 6 -0.000279899 0.000081886 -0.000456647 45 6 0.000826754 -0.000380424 0.000569975 46 1 -0.000050002 0.000017362 -0.000011652 47 6 0.000095376 -0.000247691 0.000704436 48 1 0.000175608 0.000844700 -0.000319272 49 1 -0.000562118 -0.000239838 -0.000320045 50 1 0.000388332 -0.000292410 -0.000042909 51 6 -0.000348103 -0.000011308 -0.000117274 52 1 -0.000017806 0.000105717 0.000013288 53 1 0.000005815 -0.000032071 0.000070286 54 17 -0.000014765 -0.000044654 -0.000040227 55 7 -0.000288601 0.001169263 0.000667891 56 1 0.000383377 -0.000055550 -0.000066052 57 1 0.000024686 -0.000436280 0.000218722 58 1 -0.000044848 -0.000726953 -0.000772935 59 1 0.000156738 0.000103865 0.000038341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169263 RMS 0.000227508 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 = 0.18652 NET REACTION COORDINATE UP TO THIS POINT = 89.79892 # 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 -1298.969570 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01600 -89.79892 2 -0.01601 -89.61240 3 -0.01600 -89.44590 4 -0.01600 -89.26286 5 -0.01599 -89.10303 6 -0.01600 -88.91693 7 -0.01596 -88.76807 8 -0.01599 -88.58394 9 -0.01598 -88.42614 10 -0.01596 -88.26290 11 -0.01597 -88.07951 12 -0.01593 -87.91021 13 -0.01593 -87.74162 14 -0.01594 -87.57281 15 -0.01597 -87.40099 16 -0.01598 -87.22633 17 -0.01598 -87.05028 18 -0.01598 -86.87304 19 -0.01598 -86.68995 20 -0.01597 -86.50488 21 -0.01595 -86.34320 22 -0.01596 -86.16205 23 -0.01595 -85.98995 24 -0.01594 -85.82851 25 -0.01594 -85.65444 26 -0.01595 -85.47443 27 -0.01592 -85.31729 28 -0.01595 -85.14291 29 -0.01594 -84.96754 30 -0.01594 -84.79346 31 -0.01594 -84.62379 32 -0.01595 -84.44476 33 -0.01594 -84.26468 34 -0.01594 -84.08549 35 -0.01590 -83.92066 36 -0.01591 -83.75610 37 -0.01592 -83.57251 38 -0.01590 -83.40766 39 -0.01589 -83.24983 40 -0.01592 -83.06914 41 -0.01589 -82.91305 42 -0.01593 -82.73050 43 -0.01591 -82.57305 44 -0.01593 -82.38917 45 -0.01590 -82.22812 46 -0.01592 -82.04713 47 -0.01590 -81.89151 48 -0.01591 -81.71157 49 -0.01590 -81.54461 50 -0.01591 -81.36030 51 -0.01590 -81.18397 52 -0.01587 -81.01857 53 -0.01589 -80.85373 54 -0.01589 -80.67319 55 -0.01588 -80.50186 56 -0.01588 -80.32340 57 -0.01588 -80.14675 58 -0.01587 -79.96460 59 -0.01587 -79.79007 60 -0.01580 -79.62803 61 -0.01583 -79.45756 62 -0.01582 -79.28436 63 -0.01582 -79.10360 64 -0.01579 -78.94224 65 -0.01582 -78.77406 66 -0.01583 -78.60174 67 -0.01584 -78.42075 68 -0.01582 -78.25704 69 -0.01585 -78.07796 70 -0.01584 -77.90780 71 -0.01584 -77.73080 72 -0.01584 -77.55996 73 -0.01584 -77.37264 74 -0.01580 -77.21135 75 -0.01582 -77.03201 76 -0.01579 -76.86873 77 -0.01582 -76.68599 78 -0.01579 -76.52806 79 -0.01582 -76.34204 80 -0.01578 -76.18456 81 -0.01581 -75.99916 82 -0.01579 -75.83553 83 -0.01580 -75.65507 84 -0.01579 -75.48239 85 -0.01579 -75.29490 86 -0.01576 -75.13009 87 -0.01578 -74.94934 88 -0.01575 -74.78315 89 -0.01577 -74.60151 90 -0.01574 -74.44216 91 -0.01576 -74.25807 92 -0.01574 -74.08971 93 -0.01575 -73.90289 94 -0.01572 -73.73491 95 -0.01573 -73.56190 96 -0.01572 -73.38112 97 -0.01571 -73.21332 98 -0.01570 -73.04721 99 -0.01572 -72.86379 100 -0.01568 -72.69809 101 -0.01570 -72.52091 102 -0.01565 -72.36038 103 -0.01571 -72.17408 104 -0.01565 -72.01725 105 -0.01570 -71.83305 106 -0.01566 -71.66913 107 -0.01568 -71.48389 108 -0.01565 -71.31747 109 -0.01567 -71.13320 110 -0.01562 -70.97199 111 -0.01565 -70.78617 112 -0.01562 -70.61403 113 -0.01561 -70.44671 114 -0.01562 -70.26444 115 -0.01560 -70.09225 116 -0.01559 -69.92695 117 -0.01559 -69.75042 118 -0.01557 -69.57767 119 -0.01558 -69.40276 120 -0.01558 -69.22984 121 -0.01557 -69.05685 122 -0.01557 -68.87578 123 -0.01556 -68.69647 124 -0.01554 -68.52278 125 -0.01554 -68.33657 126 -0.01552 -68.16128 127 -0.01551 -67.97427 128 -0.01549 -67.80733 129 -0.01549 -67.62193 130 -0.01545 -67.45282 131 -0.01544 -67.28337 132 -0.01542 -67.10701 133 -0.01537 -66.93479 134 -0.01540 -66.76199 135 -0.01539 -66.59665 136 -0.01540 -66.43132 137 -0.01542 -66.26435 138 -0.01543 -66.07860 139 -0.01539 -65.91214 140 -0.01540 -65.73603 141 -0.01538 -65.56213 142 -0.01538 -65.37835 143 -0.01532 -65.20765 144 -0.01533 -65.04442 145 -0.01534 -64.87805 146 -0.01535 -64.69611 147 -0.01532 -64.52876 148 -0.01532 -64.35664 149 -0.01532 -64.17643 150 -0.01530 -64.00162 151 -0.01530 -63.82528 152 -0.01529 -63.64587 153 -0.01526 -63.47673 154 -0.01527 -63.29875 155 -0.01524 -63.13398 156 -0.01525 -62.94925 157 -0.01521 -62.78399 158 -0.01521 -62.61025 159 -0.01520 -62.43269 160 -0.01517 -62.27016 161 -0.01518 -62.10275 162 -0.01516 -61.92944 163 -0.01514 -61.74818 164 -0.01510 -61.58706 165 -0.01512 -61.42287 166 -0.01513 -61.25049 167 -0.01514 -61.07237 168 -0.01511 -60.90531 169 -0.01510 -60.73520 170 -0.01512 -60.55568 171 -0.01510 -60.38474 172 -0.01507 -60.21493 173 -0.01507 -60.03324 174 -0.01501 -59.86913 175 -0.01502 -59.70030 176 -0.01501 -59.53081 177 -0.01501 -59.36215 178 -0.01501 -59.19366 179 -0.01501 -59.01512 180 -0.01496 -58.84656 181 -0.01495 -58.68545 182 -0.01499 -58.51559 183 -0.01497 -58.34451 184 -0.01494 -58.17124 185 -0.01491 -57.99843 186 -0.01490 -57.83220 187 -0.01491 -57.66367 188 -0.01492 -57.49955 189 -0.01493 -57.33015 190 -0.01492 -57.16236 191 -0.01492 -56.99371 192 -0.01491 -56.80891 193 -0.01485 -56.64079 194 -0.01485 -56.47525 195 -0.01486 -56.29992 196 -0.01483 -56.12489 197 -0.01482 -55.94951 198 -0.01479 -55.77994 199 -0.01479 -55.61371 200 -0.01478 -55.45212 201 -0.01479 -55.28389 202 -0.01477 -55.11401 203 -0.01476 -54.93627 204 -0.01473 -54.76481 205 -0.01472 -54.59526 206 -0.01470 -54.42907 207 -0.01471 -54.25900 208 -0.01470 -54.08678 209 -0.01468 -53.91925 210 -0.01468 -53.73634 211 -0.01461 -53.56431 212 -0.01460 -53.40237 213 -0.01462 -53.23252 214 -0.01460 -53.06795 215 -0.01460 -52.89529 216 -0.01458 -52.72372 217 -0.01459 -52.53862 218 -0.01450 -52.37138 219 -0.01450 -52.21121 220 -0.01451 -52.04422 221 -0.01453 -51.87355 222 -0.01453 -51.70230 223 -0.01450 -51.53145 224 -0.01449 -51.34837 225 -0.01440 -51.18996 226 -0.01444 -51.02359 227 -0.01444 -50.85243 228 -0.01440 -50.68073 229 -0.01439 -50.51327 230 -0.01441 -50.33938 231 -0.01439 -50.16659 232 -0.01435 -50.00330 233 -0.01437 -49.83529 234 -0.01436 -49.66579 235 -0.01435 -49.49101 236 -0.01433 -49.31565 237 -0.01430 -49.13782 238 -0.01426 -48.97313 239 -0.01425 -48.80684 240 -0.01427 -48.63234 241 -0.01424 -48.45810 242 -0.01422 -48.27904 243 -0.01417 -48.10994 244 -0.01416 -47.94009 245 -0.01414 -47.77064 246 -0.01412 -47.59738 247 -0.01409 -47.42112 248 -0.01404 -47.25259 249 -0.01404 -47.08488 250 -0.01405 -46.91963 251 -0.01402 -46.75238 252 -0.01404 -46.57510 253 -0.01401 -46.39608 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 2.788473 1.237091 -0.473460 2 6 0 1.691375 0.115189 -0.529349 3 6 0 1.656652 -0.841887 0.685740 4 6 0 1.557910 -0.037145 1.989515 5 6 0 2.698924 0.981813 2.089755 6 6 0 2.684706 1.930151 0.898877 7 1 0 0.754009 0.685126 -0.479207 8 1 0 0.619740 0.523217 2.014674 9 1 0 1.559153 -0.715192 2.850854 10 1 0 2.567103 1.547877 3.017017 11 1 0 3.668265 0.482160 2.182681 12 1 0 1.751883 2.510419 0.925586 13 6 0 2.473385 2.294336 -1.544475 14 1 0 3.131839 3.153526 -1.394371 15 1 0 2.650023 1.926378 -2.559408 16 1 0 1.437431 2.641915 -1.479230 17 6 0 4.222524 0.749941 -0.724409 18 1 0 4.316109 0.219230 -1.676452 19 1 0 4.875204 1.625803 -0.776362 20 1 0 4.612844 0.101261 0.060085 21 6 0 2.830772 -1.824295 0.788490 22 1 0 2.599264 -2.619851 1.503130 23 1 0 3.102060 -2.293808 -0.159681 24 1 0 3.723048 -1.326518 1.161049 25 6 0 1.664424 -0.650884 -1.842199 26 1 0 1.593478 0.016682 -2.702457 27 1 0 2.557795 -1.263709 -1.985122 28 6 0 0.381590 -1.570961 -1.922400 29 1 0 -0.486214 -0.907900 -1.916396 30 1 0 0.400292 -2.159898 -2.840331 31 6 0 0.270106 -1.758709 0.568693 32 1 0 0.350576 -2.497889 1.371675 33 6 0 0.452227 -2.394803 -0.721269 34 6 0 0.846629 -3.802953 -0.834993 35 1 0 1.474300 -4.004638 -1.705918 36 1 0 1.270957 -4.216149 0.079684 37 1 0 -0.103342 -4.338299 -1.016144 38 6 0 -1.044067 -0.974598 0.734437 39 1 0 -1.067611 -0.579254 1.750972 40 1 0 -1.091271 -0.114274 0.062956 41 6 0 -2.279969 -1.861077 0.510456 42 1 0 -2.288691 -2.233323 -0.522087 43 1 0 -2.220838 -2.740690 1.164863 44 6 0 -3.560288 -1.102763 0.780181 45 6 0 -4.223544 -0.557537 -0.251798 46 1 0 -3.826393 -0.703201 -1.255293 47 6 0 -3.968137 -1.012567 2.221865 48 1 0 -4.252371 -2.002592 2.599773 49 1 0 -3.138477 -0.663890 2.847524 50 1 0 -4.806564 -0.337130 2.390677 51 6 0 -5.453877 0.273393 -0.191712 52 1 0 -6.194119 -0.055701 -0.921434 53 1 0 -5.916685 0.297116 0.791919 54 17 0 -5.072790 1.990221 -0.625806 55 7 0 5.351726 4.505947 -0.544304 56 1 0 6.318811 4.212147 -0.624978 57 1 0 5.173120 5.128364 -1.325884 58 1 0 5.291786 5.075209 0.294611 59 1 0 3.499441 2.657059 0.972183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093898 0.1258882 0.1068053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.82285 -14.47782 -10.50216 -10.42499 -10.42153 Alpha occ. eigenvalues -- -10.41615 -10.41526 -10.40196 -10.39064 -10.38870 Alpha occ. eigenvalues -- -10.38306 -10.37490 -10.37206 -10.37059 -10.36701 Alpha occ. eigenvalues -- -10.36646 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0.10395 Alpha virt. eigenvalues -- 0.10688 0.10799 0.11272 0.11370 0.11726 Alpha virt. eigenvalues -- 0.12030 0.12152 0.12297 0.12480 0.12820 Alpha virt. eigenvalues -- 0.13038 0.13302 0.13529 0.13797 0.14217 Alpha virt. eigenvalues -- 0.14276 0.14727 0.14879 0.15145 0.15226 Alpha virt. eigenvalues -- 0.15342 0.15743 0.15833 0.15953 0.16127 Alpha virt. eigenvalues -- 0.16330 0.16574 0.16806 0.17219 0.17485 Alpha virt. eigenvalues -- 0.17898 0.18283 0.18547 0.18998 0.19237 Alpha virt. eigenvalues -- 0.19411 0.19591 0.19712 0.20053 0.20634 Alpha virt. eigenvalues -- 0.21003 0.21333 0.21459 0.21879 0.22148 Alpha virt. eigenvalues -- 0.22524 0.23118 0.23382 0.23908 0.24224 Alpha virt. eigenvalues -- 0.24889 0.25315 0.25694 0.25780 0.26305 Alpha virt. eigenvalues -- 0.26717 0.27342 0.27598 0.28170 0.29516 Alpha virt. eigenvalues -- 0.29823 0.30098 0.30455 0.30970 0.31252 Alpha virt. eigenvalues -- 0.32287 0.32817 0.33573 0.33971 0.34504 Alpha virt. eigenvalues -- 0.35687 0.36465 0.37162 0.38288 0.39427 Alpha virt. eigenvalues -- 0.40413 0.41360 0.42958 0.46789 0.52234 Alpha virt. eigenvalues -- 0.54017 0.54629 0.55269 0.56586 0.56809 Alpha virt. eigenvalues -- 0.57009 0.57592 0.58227 0.58460 0.58975 Alpha virt. eigenvalues -- 0.59460 0.60514 0.61086 0.61366 0.61567 Alpha virt. eigenvalues -- 0.62462 0.62681 0.63600 0.64307 0.64717 Alpha virt. eigenvalues -- 0.65404 0.66296 0.66395 0.67146 0.67332 Alpha virt. eigenvalues -- 0.67803 0.68116 0.68413 0.69268 0.69589 Alpha virt. eigenvalues -- 0.70293 0.70563 0.70794 0.71669 0.72315 Alpha virt. eigenvalues -- 0.73068 0.73489 0.73851 0.74772 0.75175 Alpha virt. eigenvalues -- 0.75473 0.76012 0.77093 0.78068 0.78851 Alpha virt. eigenvalues -- 0.78906 0.79890 0.80647 0.80713 0.81126 Alpha virt. eigenvalues -- 0.82874 0.83488 0.83942 0.85041 0.85061 Alpha virt. eigenvalues -- 0.86026 0.86610 0.86937 0.87780 0.88304 Alpha virt. eigenvalues -- 0.88537 0.88680 0.90031 0.90609 0.90720 Alpha virt. eigenvalues -- 0.91331 0.91608 0.91999 0.92357 0.93547 Alpha virt. eigenvalues -- 0.93979 0.94209 0.94854 0.95615 0.96348 Alpha virt. eigenvalues -- 0.96501 0.96706 0.97894 0.98592 0.99355 Alpha virt. eigenvalues -- 0.99688 1.00105 1.00653 1.01724 1.02751 Alpha virt. eigenvalues -- 1.03534 1.04230 1.04545 1.05028 1.05781 Alpha virt. eigenvalues -- 1.06011 1.06734 1.06887 1.07785 1.08371 Alpha virt. eigenvalues -- 1.08984 1.09879 1.10322 1.10600 1.11086 Alpha virt. eigenvalues -- 1.11705 1.12434 1.12854 1.13524 1.14480 Alpha virt. eigenvalues -- 1.15070 1.15316 1.17224 1.18534 1.20693 Alpha virt. eigenvalues -- 1.22473 1.22966 1.23421 1.24103 1.25062 Alpha virt. eigenvalues -- 1.25921 1.26374 1.27146 1.28309 1.30062 Alpha virt. eigenvalues -- 1.30589 1.32660 1.33709 1.34881 1.35865 Alpha virt. eigenvalues -- 1.36863 1.37133 1.38595 1.41435 1.42764 Alpha virt. eigenvalues -- 1.44598 1.45000 1.46875 1.48653 1.49888 Alpha virt. eigenvalues -- 1.52076 1.52683 1.54147 1.56668 1.57093 Alpha virt. eigenvalues -- 1.57788 1.58820 1.59986 1.62268 1.63994 Alpha virt. eigenvalues -- 1.66078 1.67178 1.68596 1.69699 1.70452 Alpha virt. eigenvalues -- 1.71916 1.72386 1.73830 1.75101 1.75499 Alpha virt. eigenvalues -- 1.76260 1.77361 1.78007 1.78334 1.78977 Alpha virt. eigenvalues -- 1.79217 1.79940 1.80852 1.81678 1.82616 Alpha virt. eigenvalues -- 1.83442 1.84425 1.85237 1.86062 1.86853 Alpha virt. eigenvalues -- 1.87601 1.87695 1.89089 1.89651 1.89987 Alpha virt. eigenvalues -- 1.91041 1.92482 1.93210 1.93628 1.94169 Alpha virt. eigenvalues -- 1.94528 1.95475 1.95742 1.96903 1.97068 Alpha virt. eigenvalues -- 1.98404 1.99323 1.99939 2.00452 2.01233 Alpha virt. eigenvalues -- 2.01387 2.01908 2.03298 2.04029 2.05122 Alpha virt. eigenvalues -- 2.05365 2.05502 2.06514 2.06927 2.07655 Alpha virt. eigenvalues -- 2.08235 2.08511 2.09496 2.09828 2.10895 Alpha virt. eigenvalues -- 2.11595 2.12210 2.13090 2.13939 2.14629 Alpha virt. eigenvalues -- 2.15046 2.15316 2.16451 2.16981 2.17647 Alpha virt. eigenvalues -- 2.18234 2.18659 2.19739 2.20879 2.21008 Alpha virt. eigenvalues -- 2.21726 2.22296 2.24617 2.25426 2.26543 Alpha virt. eigenvalues -- 2.28069 2.28533 2.29038 2.30467 2.30688 Alpha virt. eigenvalues -- 2.31730 2.32029 2.32647 2.33778 2.34404 Alpha virt. eigenvalues -- 2.34717 2.35657 2.36598 2.37843 2.38274 Alpha virt. eigenvalues -- 2.39401 2.40477 2.41691 2.42513 2.43836 Alpha virt. eigenvalues -- 2.44030 2.45988 2.46574 2.47884 2.48376 Alpha virt. eigenvalues -- 2.48990 2.50796 2.52874 2.53786 2.54551 Alpha virt. eigenvalues -- 2.54921 2.55267 2.56883 2.57760 2.58866 Alpha virt. eigenvalues -- 2.59536 2.60789 2.61826 2.62762 2.63244 Alpha virt. eigenvalues -- 2.65472 2.65587 2.66004 2.66600 2.67691 Alpha virt. eigenvalues -- 2.68071 2.68480 2.69525 2.70053 2.71749 Alpha virt. eigenvalues -- 2.72580 2.72932 2.73676 2.74171 2.75715 Alpha virt. eigenvalues -- 2.76167 2.76767 2.77022 2.77274 2.78754 Alpha virt. eigenvalues -- 2.79433 2.79958 2.81086 2.81231 2.81924 Alpha virt. eigenvalues -- 2.82840 2.83156 2.83963 2.85549 2.85716 Alpha virt. eigenvalues -- 2.86762 2.88140 2.88965 2.89000 2.89206 Alpha virt. eigenvalues -- 2.90233 2.91246 2.93152 2.96193 2.97372 Alpha virt. eigenvalues -- 3.01037 3.01657 3.04880 3.15983 3.20071 Alpha virt. eigenvalues -- 3.21207 3.23374 3.23787 3.23826 3.24527 Alpha virt. eigenvalues -- 3.25177 3.25812 3.26425 3.28218 3.28654 Alpha virt. eigenvalues -- 3.30262 3.32510 3.32787 3.34825 3.36735 Alpha virt. eigenvalues -- 3.37415 3.38438 3.38611 3.40192 3.40719 Alpha virt. eigenvalues -- 3.41184 3.41587 3.41844 3.42306 3.42661 Alpha virt. eigenvalues -- 3.43902 3.44592 3.45772 3.46125 3.47405 Alpha virt. eigenvalues -- 3.48535 3.50297 3.50678 3.52159 3.54439 Alpha virt. eigenvalues -- 4.03090 4.22924 4.28654 4.31165 4.34945 Alpha virt. eigenvalues -- 4.38026 4.39989 4.41703 4.44818 4.45674 Alpha virt. eigenvalues -- 4.47654 4.52386 4.56697 4.59352 4.62797 Alpha virt. eigenvalues -- 4.63995 4.65574 4.72972 4.75601 4.78365 Alpha virt. eigenvalues -- 4.84870 4.90336 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.821098 2 C -0.577591 3 C -0.343168 4 C -0.075003 5 C -0.324384 6 C -0.413570 7 H 0.183385 8 H 0.174513 9 H 0.180305 10 H 0.187025 11 H 0.169497 12 H 0.167788 13 C -0.614633 14 H 0.217935 15 H 0.158408 16 H 0.164222 17 C -0.665611 18 H 0.157423 19 H 0.207374 20 H 0.146410 21 C -0.244312 22 H 0.186593 23 H 0.179216 24 H 0.189123 25 C -0.297914 26 H 0.212900 27 H 0.203852 28 C -0.355469 29 H 0.234539 30 H 0.208918 31 C 0.013881 32 H 0.194401 33 C 0.239233 34 C -0.564442 35 H 0.225952 36 H 0.223025 37 H 0.245651 38 C -0.870388 39 H 0.185000 40 H 0.197427 41 C -0.635793 42 H 0.156064 43 H 0.173524 44 C 0.939548 45 C -0.273670 46 H 0.145744 47 C -0.623267 48 H 0.194163 49 H 0.167539 50 H 0.173133 51 C -0.517503 52 H 0.229530 53 H 0.206579 54 Cl -0.015930 55 N -1.006213 56 H 0.318435 57 H 0.318755 58 H 0.318009 59 H 0.202744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.821098 2 C -0.394205 3 C -0.343168 4 C 0.279814 5 C 0.032138 6 C -0.043039 13 C -0.074068 17 C -0.154405 21 C 0.310620 25 C 0.118838 28 C 0.087988 31 C 0.208282 33 C 0.239233 34 C 0.130187 38 C -0.487961 41 C -0.306205 44 C 0.939548 45 C -0.127925 47 C -0.088432 51 C -0.081393 54 Cl -0.015930 55 N -0.051014 APT charges: 1 1 C 1.595906 2 C 0.186074 3 C -0.067336 4 C -0.536451 5 C -1.276422 6 C -1.273607 7 H 0.174422 8 H 0.180041 9 H 0.578001 10 H 0.622374 11 H 0.637948 12 H 0.183202 13 C -1.949989 14 H 0.808643 15 H 0.479412 16 H 0.104678 17 C -2.391743 18 H 0.424447 19 H 0.794066 20 H 0.406453 21 C -1.787509 22 H 0.510470 23 H 0.459930 24 H 0.620404 25 C -1.124822 26 H 0.517354 27 H 0.638855 28 C -0.895003 29 H 0.184865 30 H 0.761822 31 C -0.099522 32 H 0.577609 33 C 0.686794 34 C -1.829999 35 H 0.683443 36 H 0.552676 37 H 0.610295 38 C -1.277705 39 H 0.410339 40 H 0.207128 41 C -1.269734 42 H 0.351496 43 H 0.562221 44 C 0.263428 45 C 0.250205 46 H 0.139189 47 C -1.928479 48 H 0.747865 49 H 0.076051 50 H 0.749277 51 C -1.306956 52 H 0.948033 53 H 0.707311 54 Cl -0.038566 55 N -2.889498 56 H 1.106369 57 H 0.853263 58 H 0.771172 59 H 0.819809 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.595906 2 C 0.360497 3 C -0.067336 4 C 0.221591 5 C -0.016100 6 C -0.270596 13 C -0.557256 17 C -0.766777 21 C -0.196705 25 C 0.031387 28 C 0.051684 31 C 0.478088 33 C 0.686794 34 C 0.016416 38 C -0.660237 41 C -0.356018 44 C 0.263428 45 C 0.389394 47 C -0.355287 51 C 0.348388 54 Cl -0.038566 55 N -0.158693 Electronic spatial extent (au): = 10746.9884 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3919 Y= -6.5286 Z= -0.7656 Tot= 8.5018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.4262 YY= -103.9377 ZZ= -128.3964 XY= 23.8616 XZ= -7.2707 YZ= 4.9178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1606 YY= 7.6491 ZZ= -16.8097 XY= 23.8616 XZ= -7.2707 YZ= 4.9178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.6010 YYY= 24.2656 ZZZ= -13.5533 XYY= 125.5543 XXY= 68.7156 XXZ= 13.4518 XZZ= -5.8502 YZZ= -5.1806 YYZ= -27.3518 XYZ= -6.8403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7763.6812 YYYY= -2539.6543 ZZZZ= -1435.2217 XXXY= 354.8297 XXXZ= 0.8343 YYYX= -47.4665 YYYZ= 120.0210 ZZZX= 137.9514 ZZZY= 129.2749 XXYY= -1605.1924 XXZZ= -1675.0160 YYZZ= -730.9540 XXYZ= -0.7087 YYXZ= -21.3219 ZZXY= -138.8305 N-N= 2.105430546337D+03 E-N=-7.222118334373D+03 KE= 1.289773952158D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 338.207 6.118 367.860 15.974 -2.628 343.261 This type of calculation cannot be archived. SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 11 days 2 hours 34 minutes 18.3 seconds. Elapsed time: 1 days 9 hours 35 minutes 26.9 seconds. File lengths (MBytes): RWF= 1968 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 24 10:10:51 2025.