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_41114734/Gau-3353236.inp" -scrdir="/scratch/itorrence/job_41114734/" 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= 3353238. 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 13-Jul-2025 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=24GB ---------------------------------------------------------------------- # irc=(reverse,calcfc,maxpoints=512,lqa,nogradstop) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=10,22=2,26=3,38=1,42=512,44=3,45=2,108=-1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,22=2,26=3,42=512,44=3,45=2,108=-1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.75761 -0.44489 -0.33449 C -1.94223 1.0389 -0.03754 C -1.80468 -0.02576 0.77621 C -1.66302 -1.40506 0.19048 C -2.98111 -2.2156 0.21371 C -4.01162 -1.57336 -0.69239 H -1.89821 0.84489 -1.11102 H -1.30714 -1.34494 -0.84255 H -0.91352 -1.97565 0.75045 H -2.77625 -3.23145 -0.13798 H -3.35008 -2.31165 1.23896 H -3.72434 -1.58307 -1.74814 C -5.35924 0.41446 -1.38823 H -5.23822 0.00459 -2.39132 H -6.41442 0.62292 -1.18826 H -4.84823 1.38512 -1.3595 C -5.16193 -0.14012 1.06188 H -5.05085 0.93029 1.25606 H -6.23409 -0.35222 1.17147 H -4.61076 -0.69695 1.81511 C -1.74986 0.04638 2.27693 H -0.72048 -0.10553 2.62062 H -2.09541 0.99908 2.67798 H -2.34412 -0.74762 2.74236 C -2.0637 2.4868 0.32335 H -3.04179 2.86563 -0.00879 H -2.03356 2.63326 1.40551 C -0.98294 3.35466 -0.35865 H -1.08085 3.25187 -1.44485 H -1.20047 4.40396 -0.12272 C 1.28362 2.49858 -0.84023 H 0.90053 2.32828 -1.84775 C 0.43214 3.02567 0.05313 C 0.78132 3.35462 1.47748 H 0.15528 2.79733 2.18326 H 1.82029 3.13629 1.72199 H 0.60807 4.41799 1.67826 C 2.71007 2.08497 -0.64497 H 3.08219 2.36672 0.34318 N -5.91619 -3.59882 -0.80548 H -5.50374 -4.29721 -1.41789 H -6.0608 -4.03291 0.10189 H -6.82792 -3.35839 -1.1846 H -4.99946 -2.39436 -0.71077 H 3.33345 2.61431 -1.37567 C 2.88603 0.56565 -0.83321 H 2.23901 0.04741 -0.11831 H 2.52869 0.29573 -1.83704 C 4.30473 0.07908 -0.67584 C 5.28432 0.57493 -1.70138 H 5.51785 1.63406 -1.54811 H 6.22592 0.02615 -1.69498 H 4.85745 0.48802 -2.70597 C 4.60987 -0.74983 0.33564 H 3.81121 -1.05712 1.008 C 5.94161 -1.32675 0.65012 H 6.20296 -1.18325 1.69917 H 6.74439 -0.931 0.0323 Cl 5.9486 -3.12699 0.40448 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 -4.757608 -0.444890 -0.334494 2 6 0 -1.942234 1.038898 -0.037537 3 6 0 -1.804683 -0.025763 0.776205 4 6 0 -1.663022 -1.405063 0.190480 5 6 0 -2.981106 -2.215597 0.213706 6 6 0 -4.011618 -1.573361 -0.692389 7 1 0 -1.898212 0.844890 -1.111024 8 1 0 -1.307139 -1.344936 -0.842548 9 1 0 -0.913522 -1.975645 0.750451 10 1 0 -2.776253 -3.231447 -0.137983 11 1 0 -3.350084 -2.311652 1.238964 12 1 0 -3.724344 -1.583070 -1.748136 13 6 0 -5.359236 0.414459 -1.388228 14 1 0 -5.238220 0.004589 -2.391319 15 1 0 -6.414419 0.622921 -1.188262 16 1 0 -4.848233 1.385124 -1.359501 17 6 0 -5.161927 -0.140124 1.061876 18 1 0 -5.050851 0.930293 1.256063 19 1 0 -6.234085 -0.352223 1.171467 20 1 0 -4.610763 -0.696954 1.815113 21 6 0 -1.749861 0.046378 2.276927 22 1 0 -0.720483 -0.105534 2.620623 23 1 0 -2.095406 0.999084 2.677979 24 1 0 -2.344117 -0.747615 2.742355 25 6 0 -2.063695 2.486801 0.323346 26 1 0 -3.041794 2.865632 -0.008793 27 1 0 -2.033560 2.633260 1.405514 28 6 0 -0.982939 3.354658 -0.358654 29 1 0 -1.080854 3.251867 -1.444852 30 1 0 -1.200465 4.403963 -0.122719 31 6 0 1.283618 2.498578 -0.840228 32 1 0 0.900533 2.328281 -1.847745 33 6 0 0.432144 3.025665 0.053128 34 6 0 0.781320 3.354619 1.477480 35 1 0 0.155280 2.797327 2.183256 36 1 0 1.820285 3.136290 1.721986 37 1 0 0.608067 4.417990 1.678261 38 6 0 2.710066 2.084974 -0.644966 39 1 0 3.082192 2.366721 0.343184 40 7 0 -5.916193 -3.598821 -0.805483 41 1 0 -5.503735 -4.297213 -1.417885 42 1 0 -6.060804 -4.032906 0.101889 43 1 0 -6.827921 -3.358388 -1.184601 44 1 0 -4.999463 -2.394357 -0.710773 45 1 0 3.333453 2.614307 -1.375674 46 6 0 2.886026 0.565650 -0.833210 47 1 0 2.239005 0.047405 -0.118308 48 1 0 2.528686 0.295728 -1.837040 49 6 0 4.304732 0.079081 -0.675842 50 6 0 5.284315 0.574930 -1.701383 51 1 0 5.517855 1.634060 -1.548113 52 1 0 6.225916 0.026153 -1.694982 53 1 0 4.857451 0.488016 -2.705966 54 6 0 4.609867 -0.749825 0.335636 55 1 0 3.811206 -1.057119 1.008004 56 6 0 5.941612 -1.326745 0.650124 57 1 0 6.202962 -1.183253 1.699173 58 1 0 6.744393 -0.931000 0.032303 59 17 0 5.948599 -3.126987 0.404480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853269 0.0908726 0.0753951 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.6596376995 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94949126 A.U. after 15 cycles NFock= 15 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 0.92840581D+02 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= 1.60D-01 1.17D-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= 6.38D-03 2.40D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 5.90D-05 1.73D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 1.65D-07 4.39D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 2.74D-10 1.21D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 3.44D-13 5.01D-08. 5 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 3.69D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -- -101.79349 -14.60032 -10.47563 -10.40086 -10.39588 Alpha occ. eigenvalues -- -10.39525 -10.38909 -10.36906 -10.36630 -10.36072 Alpha occ. eigenvalues -- -10.35570 -10.34864 -10.34655 -10.33395 -10.33141 Alpha occ. eigenvalues -- -10.33031 -10.31863 -10.31796 -10.31765 -10.31407 Alpha occ. eigenvalues -- -10.31305 -10.30578 -9.57190 -7.31165 -7.30212 Alpha occ. eigenvalues -- -7.30195 -1.08245 -1.02318 -0.96510 -0.93860 Alpha occ. eigenvalues -- -0.93469 -0.91783 -0.90406 -0.87907 -0.87498 Alpha occ. eigenvalues -- -0.84805 -0.83850 -0.80747 -0.79574 -0.78252 Alpha occ. eigenvalues -- -0.77167 -0.74318 -0.71578 -0.69718 -0.68504 Alpha occ. eigenvalues -- -0.67474 -0.67385 -0.65165 -0.64246 -0.63498 Alpha occ. eigenvalues -- -0.61667 -0.61193 -0.60645 -0.59654 -0.58773 Alpha occ. eigenvalues -- -0.56983 -0.56551 -0.56347 -0.55528 -0.54795 Alpha occ. eigenvalues -- -0.54435 -0.54129 -0.53789 -0.52940 -0.51967 Alpha occ. eigenvalues -- -0.51468 -0.51231 -0.50702 -0.50369 -0.49864 Alpha occ. eigenvalues -- -0.49005 -0.48641 -0.48364 -0.47990 -0.46977 Alpha occ. eigenvalues -- -0.46393 -0.45851 -0.45552 -0.44858 -0.44406 Alpha occ. eigenvalues -- -0.43500 -0.43146 -0.42851 -0.41463 -0.40515 Alpha occ. eigenvalues -- -0.36052 -0.35825 -0.35500 -0.32851 -0.31380 Alpha virt. eigenvalues -- -0.21252 -0.13279 -0.10162 -0.09844 -0.09296 Alpha virt. eigenvalues -- -0.08412 -0.07399 -0.07044 -0.06944 -0.06655 Alpha virt. eigenvalues -- -0.06072 -0.06027 -0.05341 -0.04631 -0.04307 Alpha virt. eigenvalues -- -0.04117 -0.03751 -0.03441 -0.03231 -0.02957 Alpha virt. eigenvalues -- -0.02810 -0.02332 -0.02012 -0.01647 -0.01199 Alpha virt. eigenvalues -- -0.01133 -0.00968 -0.00721 -0.00621 -0.00158 Alpha virt. eigenvalues -- 0.00089 0.00462 0.00591 0.00690 0.01292 Alpha virt. eigenvalues -- 0.01554 0.01851 0.01945 0.02486 0.02853 Alpha virt. eigenvalues -- 0.03177 0.03359 0.03470 0.03801 0.04027 Alpha virt. eigenvalues -- 0.04496 0.04702 0.04890 0.05170 0.05690 Alpha virt. eigenvalues -- 0.05779 0.06106 0.06204 0.06516 0.06665 Alpha virt. eigenvalues -- 0.07042 0.07176 0.07350 0.07742 0.08036 Alpha virt. eigenvalues -- 0.08595 0.08799 0.09098 0.09186 0.09353 Alpha virt. eigenvalues -- 0.09611 0.09938 0.10255 0.10688 0.11023 Alpha virt. eigenvalues -- 0.11238 0.11398 0.11614 0.11988 0.12281 Alpha virt. eigenvalues -- 0.12445 0.12585 0.13096 0.13406 0.13494 Alpha virt. eigenvalues -- 0.13728 0.13871 0.14154 0.14281 0.14586 Alpha virt. eigenvalues -- 0.14702 0.15030 0.15117 0.15246 0.15533 Alpha virt. eigenvalues -- 0.15791 0.16084 0.16410 0.16661 0.16807 Alpha virt. eigenvalues -- 0.17132 0.17237 0.17328 0.17728 0.17986 Alpha virt. eigenvalues -- 0.18367 0.18458 0.18777 0.19323 0.19504 Alpha virt. eigenvalues -- 0.20057 0.20597 0.20662 0.20967 0.21266 Alpha virt. eigenvalues -- 0.21582 0.22030 0.22232 0.22486 0.22674 Alpha virt. eigenvalues -- 0.22960 0.23025 0.24054 0.24144 0.24824 Alpha virt. eigenvalues -- 0.25544 0.25792 0.26156 0.26528 0.26943 Alpha virt. eigenvalues -- 0.27391 0.27763 0.27857 0.28389 0.28964 Alpha virt. eigenvalues -- 0.29818 0.30339 0.30929 0.31314 0.31600 Alpha virt. eigenvalues -- 0.32519 0.32895 0.33958 0.34742 0.35115 Alpha virt. eigenvalues -- 0.35923 0.36658 0.38420 0.38597 0.38802 Alpha virt. eigenvalues -- 0.41939 0.42976 0.44944 0.46706 0.52844 Alpha virt. eigenvalues -- 0.54735 0.54816 0.56385 0.56780 0.58031 Alpha virt. eigenvalues -- 0.58251 0.59258 0.59545 0.59894 0.60254 Alpha virt. eigenvalues -- 0.60345 0.60847 0.61137 0.61733 0.62289 Alpha virt. eigenvalues -- 0.62965 0.63077 0.63552 0.64361 0.64453 Alpha virt. eigenvalues -- 0.65168 0.65674 0.65740 0.66331 0.66833 Alpha virt. eigenvalues -- 0.67508 0.67623 0.68592 0.68877 0.69670 Alpha virt. eigenvalues -- 0.69908 0.70114 0.70598 0.70884 0.71318 Alpha virt. eigenvalues -- 0.71665 0.71878 0.72908 0.73536 0.74096 Alpha virt. eigenvalues -- 0.74470 0.74880 0.75273 0.76006 0.76676 Alpha virt. eigenvalues -- 0.77109 0.77322 0.78684 0.78979 0.79600 Alpha virt. eigenvalues -- 0.80864 0.81271 0.81810 0.83158 0.83938 Alpha virt. eigenvalues -- 0.84397 0.84781 0.85012 0.86596 0.87024 Alpha virt. eigenvalues -- 0.87173 0.87645 0.88357 0.88955 0.89984 Alpha virt. eigenvalues -- 0.90387 0.90558 0.91549 0.91816 0.92484 Alpha virt. eigenvalues -- 0.92936 0.93593 0.93956 0.94448 0.94580 Alpha virt. eigenvalues -- 0.95240 0.95916 0.96982 0.97404 0.97800 Alpha virt. eigenvalues -- 0.97999 0.98939 0.99357 0.99953 1.00358 Alpha virt. eigenvalues -- 1.01236 1.01895 1.02438 1.03367 1.03790 Alpha virt. eigenvalues -- 1.04265 1.05180 1.06228 1.06778 1.07694 Alpha virt. eigenvalues -- 1.08040 1.08523 1.08788 1.09217 1.09876 Alpha virt. eigenvalues -- 1.10656 1.11328 1.11786 1.12160 1.12956 Alpha virt. eigenvalues -- 1.13802 1.15860 1.16131 1.16961 1.17836 Alpha virt. eigenvalues -- 1.18086 1.19130 1.19456 1.20702 1.22000 Alpha virt. eigenvalues -- 1.23870 1.24397 1.25490 1.26169 1.26301 Alpha virt. eigenvalues -- 1.26846 1.28479 1.30336 1.31131 1.32049 Alpha virt. eigenvalues -- 1.32996 1.34042 1.35779 1.36630 1.37531 Alpha virt. eigenvalues -- 1.38662 1.39315 1.42353 1.43136 1.44156 Alpha virt. eigenvalues -- 1.46268 1.46605 1.47531 1.49300 1.50967 Alpha virt. eigenvalues -- 1.53564 1.56471 1.58791 1.59310 1.60567 Alpha virt. eigenvalues -- 1.62411 1.63020 1.64688 1.64895 1.67294 Alpha virt. eigenvalues -- 1.67984 1.68663 1.69941 1.71912 1.72431 Alpha virt. eigenvalues -- 1.73179 1.73739 1.74036 1.75652 1.76024 Alpha virt. eigenvalues -- 1.77141 1.78076 1.78940 1.79347 1.79800 Alpha virt. eigenvalues -- 1.80570 1.80760 1.82076 1.82800 1.83162 Alpha virt. eigenvalues -- 1.83434 1.85083 1.86369 1.86932 1.88619 Alpha virt. eigenvalues -- 1.89651 1.90206 1.90527 1.91675 1.92509 Alpha virt. eigenvalues -- 1.93498 1.95074 1.95646 1.96338 1.97743 Alpha virt. eigenvalues -- 1.97878 1.98124 1.98656 1.99204 1.99467 Alpha virt. eigenvalues -- 2.00364 2.01126 2.01779 2.02235 2.03050 Alpha virt. eigenvalues -- 2.03725 2.04372 2.05199 2.06019 2.06815 Alpha virt. eigenvalues -- 2.07890 2.08058 2.08621 2.09055 2.09385 Alpha virt. eigenvalues -- 2.10497 2.10674 2.11053 2.12240 2.12922 Alpha virt. eigenvalues -- 2.12963 2.14230 2.14758 2.15622 2.16009 Alpha virt. eigenvalues -- 2.17837 2.18148 2.18660 2.18967 2.20284 Alpha virt. eigenvalues -- 2.21009 2.21509 2.23212 2.23545 2.24316 Alpha virt. eigenvalues -- 2.25100 2.26258 2.26752 2.27079 2.28514 Alpha virt. eigenvalues -- 2.28797 2.29818 2.30688 2.32692 2.33263 Alpha virt. eigenvalues -- 2.33970 2.34641 2.35159 2.36370 2.37109 Alpha virt. eigenvalues -- 2.38897 2.40016 2.40647 2.41858 2.42426 Alpha virt. eigenvalues -- 2.43641 2.44969 2.45868 2.46273 2.46812 Alpha virt. eigenvalues -- 2.47856 2.48258 2.48529 2.50244 2.51058 Alpha virt. eigenvalues -- 2.51901 2.52937 2.53339 2.54605 2.55953 Alpha virt. eigenvalues -- 2.56188 2.57415 2.57858 2.58497 2.58964 Alpha virt. eigenvalues -- 2.61479 2.62412 2.63583 2.63655 2.64247 Alpha virt. eigenvalues -- 2.64740 2.65608 2.67050 2.67473 2.68953 Alpha virt. eigenvalues -- 2.70485 2.71106 2.71229 2.71718 2.72320 Alpha virt. eigenvalues -- 2.72966 2.73582 2.74571 2.76382 2.76920 Alpha virt. eigenvalues -- 2.77726 2.78625 2.79301 2.79810 2.80092 Alpha virt. eigenvalues -- 2.80629 2.80793 2.81008 2.82083 2.82315 Alpha virt. eigenvalues -- 2.83171 2.83351 2.85089 2.87633 2.88793 Alpha virt. eigenvalues -- 2.89084 2.92243 2.98090 2.99199 3.00712 Alpha virt. eigenvalues -- 3.03082 3.04725 3.06320 3.06880 3.15382 Alpha virt. eigenvalues -- 3.17021 3.21027 3.23141 3.23658 3.25024 Alpha virt. eigenvalues -- 3.25586 3.27417 3.27639 3.28504 3.28884 Alpha virt. eigenvalues -- 3.29366 3.29853 3.30389 3.33205 3.33652 Alpha virt. eigenvalues -- 3.35595 3.36265 3.38115 3.39560 3.39997 Alpha virt. eigenvalues -- 3.41490 3.41876 3.42405 3.42918 3.43592 Alpha virt. eigenvalues -- 3.43917 3.44598 3.45518 3.46099 3.47447 Alpha virt. eigenvalues -- 3.48612 3.50011 3.51274 3.54139 3.55988 Alpha virt. eigenvalues -- 4.11813 4.24502 4.28279 4.30192 4.33371 Alpha virt. eigenvalues -- 4.34032 4.39486 4.41898 4.44788 4.45223 Alpha virt. eigenvalues -- 4.48290 4.48521 4.49740 4.52532 4.55145 Alpha virt. eigenvalues -- 4.61815 4.63117 4.64478 4.65929 4.68544 Alpha virt. eigenvalues -- 4.69098 4.72344 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.439513 2 C -0.114759 3 C 0.252265 4 C -0.268468 5 C -0.450335 6 C -0.339997 7 H 0.131362 8 H 0.176608 9 H 0.189602 10 H 0.180345 11 H 0.168057 12 H 0.208544 13 C -0.594098 14 H 0.194468 15 H 0.208204 16 H 0.233391 17 C -0.632403 18 H 0.224264 19 H 0.216203 20 H 0.185278 21 C -0.697319 22 H 0.203706 23 H 0.168176 24 H 0.155800 25 C -0.413426 26 H 0.155572 27 H 0.152654 28 C -0.479783 29 H 0.157512 30 H 0.175074 31 C 0.304960 32 H 0.119354 33 C 0.639965 34 C -0.754864 35 H 0.155048 36 H 0.163246 37 H 0.183487 38 C -0.993752 39 H 0.155131 40 N -0.858490 41 H 0.368227 42 H 0.363554 43 H 0.364858 44 H 0.313899 45 H 0.177759 46 C -0.172136 47 H 0.151944 48 H 0.164768 49 C 0.324971 50 C -0.662996 51 H 0.185981 52 H 0.169659 53 H 0.176722 54 C -0.194598 55 H 0.149660 56 C -0.531653 57 H 0.221493 58 H 0.198779 59 Cl -0.070984 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.439513 2 C 0.016604 3 C 0.252265 4 C 0.097742 5 C -0.101933 6 C 0.182445 13 C 0.041964 17 C -0.006659 21 C -0.169636 25 C -0.105200 28 C -0.147197 31 C 0.424314 33 C 0.639965 34 C -0.253083 38 C -0.660862 40 N 0.238150 46 C 0.144576 49 C 0.324971 50 C -0.130634 54 C -0.044938 56 C -0.111381 59 Cl -0.070984 APT charges: 1 1 C 0.873280 2 C -0.213066 3 C -0.051299 4 C -0.363321 5 C -0.978192 6 C -0.836912 7 H 0.278253 8 H 0.224927 9 H 0.321764 10 H 0.520085 11 H 0.512491 12 H 0.306076 13 C -1.538669 14 H 0.447957 15 H 1.118283 16 H 0.066657 17 C -1.790251 18 H 0.330031 19 H 1.136209 20 H 0.090217 21 C -1.621856 22 H 0.223435 23 H 0.551471 24 H 0.574221 25 C -0.939999 26 H 0.657781 27 H 0.418972 28 C -1.174741 29 H 0.335519 30 H 0.791169 31 C -0.442621 32 H 0.293963 33 C 0.724893 34 C -1.645614 35 H 0.177208 36 H 0.398961 37 H 0.818083 38 C -1.557350 39 H 0.441505 40 N -2.953831 41 H 0.619765 42 H 0.822026 43 H 1.372346 44 H 0.807791 45 H 0.745481 46 C -0.515024 47 H -0.018729 48 H 0.300456 49 C -0.115400 50 C -2.317605 51 H 0.549479 52 H 0.956710 53 H 0.267938 54 C 0.821529 55 H -0.136547 56 C -1.288930 57 H 0.681817 58 H 0.959517 59 Cl -0.038312 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.873280 2 C 0.065187 3 C -0.051299 4 C 0.183370 5 C 0.054385 6 C 0.276955 13 C 0.094228 17 C -0.233794 21 C -0.272728 25 C 0.136755 28 C -0.048053 31 C -0.148658 33 C 0.724893 34 C -0.251363 38 C -0.370364 40 N -0.139693 46 C -0.233297 49 C -0.115400 50 C -0.543478 54 C 0.684982 56 C 0.352403 59 Cl -0.038312 Electronic spatial extent (au): = 14226.0703 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -22.5337 Y= -4.5630 Z= -1.6741 Tot= 23.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6537 YY= -115.9433 ZZ= -132.7599 XY= 60.2290 XZ= 10.4242 YZ= 6.7084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.1320 YY= -28.1577 ZZ= -44.9743 XY= 60.2290 XZ= 10.4242 YZ= 6.7084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -741.0554 YYY= -118.3285 ZZZ= -8.6803 XYY= -259.7450 XXY= -194.1425 XXZ= -82.8613 XZZ= -36.5183 YZZ= -18.5272 YYZ= -21.6987 XYZ= -36.4500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9058.5589 YYYY= -3473.5887 ZZZZ= -1072.2511 XXXY= 2238.6985 XXXZ= 446.4066 YYYX= 906.5204 YYYZ= 168.2140 ZZZX= 68.1154 ZZZY= 23.0836 XXYY= -2140.0801 XXZZ= -2226.7820 YYZZ= -798.0381 XXYZ= 211.5302 YYXZ= 141.6008 ZZXY= 94.2013 N-N= 1.922659637700D+03 E-N=-6.859603391684D+03 KE= 1.289662654258D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 352.480 -16.973 402.508 2.251 -13.001 342.450 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 -0.000000350 -0.000000123 0.000000149 2 6 0.000000362 0.000001093 -0.000000932 3 6 -0.000000356 -0.000000307 0.000001480 4 6 -0.000000309 -0.000000536 -0.000000584 5 6 0.000000128 0.000000470 -0.000000078 6 6 0.000000762 0.000000072 0.000000203 7 1 0.000000314 0.000000122 0.000000018 8 1 0.000000079 0.000000096 -0.000000125 9 1 0.000000155 -0.000000121 -0.000000316 10 1 0.000000247 -0.000000177 -0.000000388 11 1 0.000000036 -0.000000264 -0.000000041 12 1 0.000000046 -0.000000006 -0.000000019 13 6 -0.000000223 -0.000000439 0.000000164 14 1 -0.000000189 0.000000089 0.000000256 15 1 -0.000000002 -0.000000071 0.000000394 16 1 -0.000000012 0.000000288 0.000000422 17 6 -0.000000189 -0.000001073 -0.000000617 18 1 0.000000321 0.000000326 0.000000530 19 1 0.000000228 -0.000000191 0.000000134 20 1 -0.000000116 -0.000000769 0.000000361 21 6 0.000000285 -0.000000473 -0.000000361 22 1 0.000000320 -0.000000357 0.000000022 23 1 0.000000159 -0.000000179 0.000000322 24 1 0.000000336 -0.000000218 -0.000000115 25 6 -0.000000292 -0.000000923 0.000000813 26 1 -0.000000416 0.000000130 0.000000793 27 1 0.000000231 -0.000000310 0.000000178 28 6 -0.000000627 0.000000280 0.000000561 29 1 0.000000062 0.000000275 -0.000000058 30 1 -0.000000490 -0.000000200 0.000000415 31 6 -0.000001074 0.000000406 0.000000615 32 1 -0.000000156 0.000000455 0.000000126 33 6 0.000000984 -0.000000505 0.000000471 34 6 -0.000000241 -0.000000115 -0.000000415 35 1 -0.000000360 -0.000000688 0.000000534 36 1 -0.000000019 -0.000000309 0.000000298 37 1 -0.000000058 0.000000090 0.000000574 38 6 0.000000371 0.000000372 0.000000101 39 1 -0.000000171 0.000000135 -0.000000016 40 7 0.000000343 -0.000000542 0.000000533 41 1 0.000000044 0.000000027 -0.000000579 42 1 0.000000462 -0.000000153 -0.000000837 43 1 -0.000000361 0.000000049 -0.000000134 44 1 0.000000020 -0.000000101 -0.000000135 45 1 -0.000000215 0.000000256 0.000000170 46 6 -0.000000239 0.000000038 0.000000148 47 1 0.000000205 0.000000185 -0.000000279 48 1 -0.000000117 0.000000394 -0.000000038 49 6 0.000000099 0.000000091 -0.000000592 50 6 -0.000000567 0.000000790 0.000000068 51 1 -0.000000118 0.000000343 -0.000000236 52 1 0.000000207 0.000000373 -0.000000429 53 1 -0.000000107 0.000000565 -0.000000214 54 6 -0.000000180 0.000000647 -0.000000676 55 1 0.000000080 0.000000056 -0.000000260 56 6 0.000000395 0.000000171 -0.000000604 57 1 0.000000135 0.000000070 -0.000000513 58 1 -0.000000041 0.000000359 -0.000000418 59 17 0.000000180 0.000000036 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000403 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 0.1515 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 -4.883460 -0.416380 -0.338292 2 6 0 -2.062782 1.073790 -0.039324 3 6 0 -1.926035 0.009331 0.773932 4 6 0 -1.786327 -1.370418 0.187899 5 6 0 -3.105289 -2.181516 0.211418 6 6 0 -4.135438 -1.538534 -0.694026 7 1 0 -2.020924 0.879823 -1.112894 8 1 0 -1.431152 -1.310266 -0.845385 9 1 0 -1.036820 -1.941867 0.747068 10 1 0 -2.898165 -3.197574 -0.139033 11 1 0 -3.472753 -2.276380 1.237400 12 1 0 -3.854462 -1.556364 -1.751489 13 6 0 -5.483487 0.447048 -1.391354 14 1 0 -5.361377 0.039586 -2.395423 15 1 0 -6.539139 0.655424 -1.193690 16 1 0 -4.971863 1.417095 -1.360058 17 6 0 -5.284052 -0.105591 1.059334 18 1 0 -5.164388 0.964254 1.251509 19 1 0 -6.357050 -0.310246 1.173369 20 1 0 -4.734162 -0.663594 1.812816 21 6 0 -1.871138 0.081095 2.274802 22 1 0 -0.842161 -0.072039 2.619174 23 1 0 -2.215851 1.034191 2.675697 24 1 0 -2.466895 -0.711903 2.740098 25 6 0 -2.184823 2.521789 0.321327 26 1 0 -3.163155 2.899956 -0.010689 27 1 0 -2.154629 2.668492 1.403484 28 6 0 -1.104585 3.389935 -0.360810 29 1 0 -1.202581 3.287006 -1.446996 30 1 0 -1.322045 4.439296 -0.124977 31 6 0 1.161948 2.533855 -0.842523 32 1 0 0.778791 2.363445 -1.849986 33 6 0 0.310532 3.061057 0.050785 34 6 0 0.659669 3.389758 1.475200 35 1 0 0.033634 2.832153 2.180711 36 1 0 1.698668 3.171554 1.719729 37 1 0 0.486178 4.453054 1.676196 38 6 0 2.588367 2.120137 -0.647230 39 1 0 2.960448 2.401827 0.340962 40 7 0 -6.028921 -3.552988 -0.806644 41 1 0 -5.616984 -4.251805 -1.419416 42 1 0 -6.173216 -3.984836 0.102194 43 1 0 -6.939739 -3.307640 -1.185665 44 1 0 -5.144952 -2.387529 -0.712828 45 1 0 3.211883 2.649433 -1.377873 46 6 0 2.764265 0.600815 -0.835457 47 1 0 2.117164 0.082630 -0.120606 48 1 0 2.406917 0.330930 -1.839294 49 6 0 4.182939 0.114197 -0.678112 50 6 0 5.162561 0.610045 -1.703624 51 1 0 5.396034 1.669183 -1.550326 52 1 0 6.104184 0.061292 -1.697229 53 1 0 4.735681 0.523170 -2.708204 54 6 0 4.488094 -0.714683 0.333390 55 1 0 3.689433 -1.021904 1.005783 56 6 0 5.819827 -1.291560 0.647877 57 1 0 6.081202 -1.148157 1.696930 58 1 0 6.622619 -0.895862 0.030041 59 17 0 5.826869 -3.091885 0.402221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2854988 0.0908775 0.0754109 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8058894050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.230135 0.066379 -0.004243 Rot= 1.000000 0.000007 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94955482 A.U. after 12 cycles NFock= 12 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 0.91714680D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333040 -0.000572942 -0.000122700 2 6 0.000103269 -0.000009866 0.000029749 3 6 0.000035463 -0.000017812 0.000009506 4 6 -0.000133666 -0.000048697 -0.000027543 5 6 -0.000240067 -0.000094213 -0.000013873 6 6 0.000389442 0.000520344 0.000055037 7 1 -0.000007533 -0.000001394 0.000005979 8 1 -0.000018634 -0.000003228 -0.000004136 9 1 -0.000009420 -0.000008673 -0.000007573 10 1 0.000005462 -0.000015455 0.000010551 11 1 -0.000004418 0.000000663 0.000008504 12 1 -0.000072681 -0.000072719 0.000020493 13 6 -0.000225151 -0.000219401 -0.000072303 14 1 -0.000010083 -0.000000901 -0.000015205 15 1 -0.000024380 -0.000017313 -0.000027046 16 1 -0.000018207 -0.000022975 0.000008316 17 6 -0.000041935 -0.000025371 -0.000027859 18 1 0.000057311 -0.000030627 -0.000014842 19 1 0.000009141 0.000053545 0.000030568 20 1 -0.000013532 -0.000014294 0.000004122 21 6 0.000041357 -0.000037400 0.000010077 22 1 0.000001222 -0.000012827 0.000005533 23 1 0.000010058 -0.000000675 -0.000000098 24 1 -0.000006684 0.000004667 -0.000001366 25 6 0.000055607 -0.000015433 0.000023037 26 1 0.000003085 -0.000007411 0.000003382 27 1 0.000005158 0.000000474 0.000001945 28 6 0.000009547 0.000012135 0.000008807 29 1 0.000000257 0.000000281 0.000000882 30 1 0.000000714 0.000001194 0.000000528 31 6 0.000006895 0.000012614 -0.000003067 32 1 -0.000000056 0.000000650 0.000000290 33 6 0.000013867 0.000022086 -0.000007072 34 6 0.000009394 -0.000000272 -0.000002514 35 1 0.000000421 -0.000002958 -0.000001745 36 1 0.000001148 0.000000620 0.000000315 37 1 -0.000001098 -0.000000512 0.000001971 38 6 0.000005521 0.000002270 -0.000000583 39 1 -0.000000057 -0.000000121 0.000000289 40 7 0.000934839 0.001159848 0.000132644 41 1 0.000075972 0.000070077 -0.000005499 42 1 0.000062472 0.000083917 0.000027893 43 1 0.000063819 0.000106256 0.000007904 44 1 -0.000740280 -0.000795387 -0.000051466 45 1 0.000001240 0.000000184 0.000000542 46 6 -0.000000556 0.000002154 0.000001126 47 1 -0.000000413 0.000000892 -0.000000727 48 1 -0.000000218 0.000000862 0.000000028 49 6 -0.000003321 -0.000001984 -0.000002007 50 6 -0.000000232 -0.000001574 0.000001374 51 1 -0.000000646 0.000000208 0.000000084 52 1 0.000000464 0.000000337 -0.000000364 53 1 -0.000000245 0.000000685 -0.000000057 54 6 -0.000001473 0.000000664 0.000000386 55 1 -0.000000041 0.000000653 -0.000000022 56 6 -0.000002315 0.000004521 0.000000228 57 1 0.000000128 -0.000000323 -0.000000411 58 1 -0.000000149 0.000000313 -0.000000485 59 17 0.000007252 -0.000010354 -0.000001529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159848 RMS 0.000160839 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 = 0.15146 NET REACTION COORDINATE UP TO THIS POINT = 0.15146 # 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 -4.886320 -0.422664 -0.339744 2 6 0 -2.061883 1.073594 -0.038920 3 6 0 -1.925620 0.009494 0.773881 4 6 0 -1.787215 -1.370692 0.187722 5 6 0 -3.107336 -2.182361 0.211200 6 6 0 -4.136544 -1.537460 -0.693274 7 1 0 -2.022252 0.879638 -1.112545 8 1 0 -1.432635 -1.310530 -0.845774 9 1 0 -1.037762 -1.942849 0.746337 10 1 0 -2.897333 -3.198622 -0.137954 11 1 0 -3.472975 -2.275984 1.238063 12 1 0 -3.862999 -1.564974 -1.752674 13 6 0 -5.484900 0.445766 -1.391945 14 1 0 -5.362288 0.040375 -2.396983 15 1 0 -6.541149 0.653497 -1.196513 16 1 0 -4.973203 1.415379 -1.358911 17 6 0 -5.284151 -0.105750 1.059289 18 1 0 -5.157874 0.963454 1.250208 19 1 0 -6.357536 -0.305153 1.177196 20 1 0 -4.735184 -0.664287 1.813315 21 6 0 -1.870790 0.080847 2.274899 22 1 0 -0.842167 -0.073105 2.620014 23 1 0 -2.215128 1.034155 2.675658 24 1 0 -2.467775 -0.711406 2.740001 25 6 0 -2.184445 2.521711 0.321466 26 1 0 -3.162919 2.899335 -0.010426 27 1 0 -2.154195 2.668619 1.403626 28 6 0 -1.104543 3.390011 -0.360713 29 1 0 -1.202560 3.286965 -1.446894 30 1 0 -1.321833 4.439463 -0.125001 31 6 0 1.161993 2.533949 -0.842532 32 1 0 0.778757 2.363417 -1.849934 33 6 0 0.310606 3.061227 0.050723 34 6 0 0.659731 3.389740 1.475187 35 1 0 0.033648 2.831898 2.180443 36 1 0 1.698756 3.171621 1.719759 37 1 0 0.486052 4.452986 1.676325 38 6 0 2.588403 2.120154 -0.647231 39 1 0 2.960442 2.401791 0.341004 40 7 0 -6.022077 -3.544776 -0.805899 41 1 0 -5.609641 -4.243508 -1.419194 42 1 0 -6.165264 -3.973907 0.104917 43 1 0 -6.932040 -3.294287 -1.184846 44 1 0 -5.180325 -2.430300 -0.714407 45 1 0 3.212038 2.649433 -1.377810 46 6 0 2.764271 0.600839 -0.835444 47 1 0 2.117080 0.082713 -0.120661 48 1 0 2.406913 0.331001 -1.839289 49 6 0 4.182911 0.114185 -0.678128 50 6 0 5.162570 0.610039 -1.703611 51 1 0 5.395955 1.669190 -1.550283 52 1 0 6.104226 0.061323 -1.697242 53 1 0 4.735654 0.523222 -2.708181 54 6 0 4.488092 -0.714676 0.333396 55 1 0 3.689425 -1.021823 1.005804 56 6 0 5.819807 -1.291503 0.647879 57 1 0 6.081224 -1.148201 1.696932 58 1 0 6.622609 -0.895865 0.030013 59 17 0 5.826891 -3.091915 0.402219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856194 0.0908810 0.0754224 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8738488369 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000117 -0.000109 0.000015 Rot= 1.000000 0.000008 -0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94990636 A.U. after 13 cycles NFock= 13 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 0.89975446D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946530 -0.001942353 -0.000432607 2 6 0.000291141 -0.000023221 0.000104128 3 6 0.000151934 0.000010495 0.000015097 4 6 -0.000318576 -0.000101032 -0.000063581 5 6 -0.000739069 -0.000281416 -0.000096347 6 6 0.001343310 0.001859137 0.000232669 7 1 -0.000035994 -0.000005006 0.000015920 8 1 -0.000040463 -0.000005786 -0.000008417 9 1 -0.000018895 -0.000019731 -0.000012723 10 1 0.000031655 -0.000043392 0.000031366 11 1 -0.000000139 0.000006235 0.000026029 12 1 -0.000242823 -0.000239314 0.000044437 13 6 -0.000476316 -0.000453488 -0.000168613 14 1 -0.000012511 0.000026740 -0.000048456 15 1 -0.000054901 -0.000031351 -0.000079211 16 1 -0.000028629 -0.000034710 0.000031919 17 6 -0.000007893 -0.000029157 -0.000043493 18 1 0.000156529 -0.000029543 -0.000029338 19 1 -0.000007332 0.000132881 0.000105813 20 1 -0.000019103 -0.000016721 0.000021322 21 6 0.000112532 -0.000072750 0.000031856 22 1 0.000000868 -0.000024693 0.000021700 23 1 0.000016216 0.000000780 -0.000001498 24 1 -0.000020970 0.000013168 -0.000006575 25 6 0.000124518 -0.000029485 0.000051251 26 1 0.000005354 -0.000017889 0.000003757 27 1 0.000008667 0.000004479 0.000003108 28 6 0.000012995 0.000025710 0.000027952 29 1 0.000000369 -0.000001649 0.000002187 30 1 0.000004876 0.000004024 -0.000001375 31 6 0.000013002 0.000029052 -0.000005150 32 1 -0.000000968 -0.000001829 0.000001265 33 6 0.000022372 0.000055502 -0.000021026 34 6 0.000018299 -0.000007545 -0.000006110 35 1 -0.000000150 -0.000005793 -0.000007134 36 1 0.000002143 0.000001485 0.000000368 37 1 -0.000003303 -0.000001614 0.000002310 38 6 0.000009875 0.000004576 -0.000000702 39 1 -0.000000244 -0.000001084 0.000001046 40 7 0.002757892 0.003423092 0.000341812 41 1 0.000198879 0.000168693 -0.000024634 42 1 0.000164926 0.000229264 0.000092503 43 1 0.000147281 0.000298848 0.000015204 44 1 -0.002620861 -0.002862174 -0.000170736 45 1 0.000003803 -0.000000344 0.000001207 46 6 0.000000204 0.000006755 0.000003641 47 1 -0.000002145 0.000001759 -0.000001438 48 1 -0.000000091 0.000001126 0.000000462 49 6 -0.000010848 -0.000005296 -0.000006307 50 6 0.000001610 -0.000003557 0.000003162 51 1 -0.000001984 -0.000000461 0.000001196 52 1 0.000001166 0.000000023 0.000000081 53 1 -0.000000622 0.000000450 0.000000799 54 6 -0.000001670 0.000001579 0.000001693 55 1 -0.000000323 0.000002000 0.000000935 56 6 -0.000007577 0.000019348 0.000000095 57 1 0.000000384 -0.000001212 0.000000629 58 1 -0.000000310 -0.000000584 -0.000000265 59 17 0.000018439 -0.000033023 -0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003423092 RMS 0.000512846 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 = 0.15023 NET REACTION COORDINATE UP TO THIS POINT = 0.30169 # 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 -4.887632 -0.427096 -0.340794 2 6 0 -2.061340 1.073452 -0.038640 3 6 0 -1.925341 0.009696 0.773814 4 6 0 -1.787590 -1.370840 0.187676 5 6 0 -3.108722 -2.182894 0.210959 6 6 0 -4.135557 -1.534457 -0.692565 7 1 0 -2.023350 0.879524 -1.112277 8 1 0 -1.433485 -1.310653 -0.845983 9 1 0 -1.038070 -1.943307 0.745989 10 1 0 -2.896094 -3.199402 -0.137174 11 1 0 -3.472779 -2.275547 1.238630 12 1 0 -3.868952 -1.571252 -1.753528 13 6 0 -5.485583 0.445335 -1.392254 14 1 0 -5.362809 0.041157 -2.397985 15 1 0 -6.542338 0.652510 -1.198591 16 1 0 -4.974088 1.414693 -1.358648 17 6 0 -5.284190 -0.105660 1.059349 18 1 0 -5.154152 0.962977 1.250064 19 1 0 -6.357603 -0.302353 1.179861 20 1 0 -4.735621 -0.664306 1.813898 21 6 0 -1.870589 0.080729 2.274952 22 1 0 -0.842172 -0.073600 2.620603 23 1 0 -2.214873 1.034121 2.675604 24 1 0 -2.468336 -0.711079 2.739932 25 6 0 -2.184257 2.521684 0.321526 26 1 0 -3.162765 2.898948 -0.010292 27 1 0 -2.153997 2.668740 1.403699 28 6 0 -1.104531 3.390045 -0.360647 29 1 0 -1.202540 3.286908 -1.446831 30 1 0 -1.321643 4.439592 -0.125048 31 6 0 1.162014 2.534002 -0.842531 32 1 0 0.778719 2.363368 -1.849882 33 6 0 0.310636 3.061323 0.050682 34 6 0 0.659765 3.389725 1.475180 35 1 0 0.033618 2.831760 2.180247 36 1 0 1.698815 3.171653 1.719784 37 1 0 0.485975 4.452953 1.676362 38 6 0 2.588422 2.120162 -0.647232 39 1 0 2.960438 2.401760 0.341036 40 7 0 -6.018099 -3.539842 -0.805458 41 1 0 -5.604572 -4.238421 -1.419369 42 1 0 -6.160393 -3.967337 0.107041 43 1 0 -6.927884 -3.286194 -1.184510 44 1 0 -5.226452 -2.484066 -0.717810 45 1 0 3.212148 2.649425 -1.377773 46 6 0 2.764279 0.600853 -0.835431 47 1 0 2.117020 0.082774 -0.120708 48 1 0 2.406913 0.331040 -1.839277 49 6 0 4.182892 0.114180 -0.678139 50 6 0 5.162583 0.610034 -1.703601 51 1 0 5.395900 1.669193 -1.550254 52 1 0 6.104263 0.061335 -1.697242 53 1 0 4.735633 0.523249 -2.708160 54 6 0 4.488096 -0.714674 0.333400 55 1 0 3.689422 -1.021763 1.005816 56 6 0 5.819794 -1.291459 0.647883 57 1 0 6.081240 -1.148247 1.696940 58 1 0 6.622612 -0.895878 0.029999 59 17 0 5.826904 -3.091934 0.402216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856790 0.0908821 0.0754278 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8685446731 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000196 -0.000206 0.000000 Rot= 1.000000 0.000009 -0.000003 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95090226 A.U. after 13 cycles NFock= 13 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 0.88048847D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001256260 -0.004848571 -0.001171630 2 6 0.000587448 -0.000122467 0.000289641 3 6 0.000330249 0.000206760 -0.000049377 4 6 -0.000338425 -0.000161986 -0.000012253 5 6 -0.001567490 -0.000534775 -0.000308617 6 6 0.002927328 0.005216461 0.000836465 7 1 -0.000107464 -0.000012219 0.000029133 8 1 -0.000069414 -0.000008898 -0.000014241 9 1 -0.000004186 -0.000029987 -0.000018072 10 1 0.000123987 -0.000080358 0.000063359 11 1 0.000030191 0.000040292 0.000059871 12 1 -0.000534684 -0.000553008 -0.000030429 13 6 -0.000667720 -0.000373320 -0.000305495 14 1 -0.000040988 0.000079935 -0.000097119 15 1 -0.000107855 -0.000071653 -0.000181126 16 1 -0.000072210 -0.000010086 0.000000173 17 6 0.000004641 0.000134553 0.000074750 18 1 0.000297620 0.000000522 0.000021779 19 1 -0.000039293 0.000216461 0.000250578 20 1 -0.000027387 0.000010815 0.000069731 21 6 0.000210123 -0.000112781 0.000053052 22 1 0.000000016 -0.000035072 0.000052248 23 1 0.000012619 -0.000001865 -0.000004442 24 1 -0.000047351 0.000027204 -0.000010354 25 6 0.000187914 -0.000037495 0.000061282 26 1 0.000007248 -0.000033785 0.000007627 27 1 0.000012970 0.000011912 0.000004713 28 6 0.000002344 0.000027811 0.000070135 29 1 0.000001373 -0.000006601 0.000005697 30 1 0.000017248 0.000010395 -0.000004893 31 6 0.000015096 0.000052421 0.000000810 32 1 -0.000004747 -0.000006111 0.000005130 33 6 0.000023297 0.000099694 -0.000049064 34 6 0.000032788 -0.000018893 -0.000013260 35 1 -0.000004810 -0.000011343 -0.000017574 36 1 0.000004219 0.000002111 0.000002380 37 1 -0.000007084 -0.000002645 0.000001506 38 6 0.000015440 0.000002788 -0.000005239 39 1 -0.000000941 -0.000003084 0.000002559 40 7 0.004597356 0.005861053 0.000514798 41 1 0.000451950 0.000383166 -0.000054403 42 1 0.000377406 0.000505249 0.000230473 43 1 0.000238985 0.000620481 0.000005161 44 1 -0.005616529 -0.006413880 -0.000377327 45 1 0.000009083 -0.000001043 0.000002870 46 6 0.000005605 0.000010697 0.000014423 47 1 -0.000006030 0.000005171 -0.000004627 48 1 -0.000000417 0.000003026 0.000001221 49 6 -0.000026165 -0.000009248 -0.000014315 50 6 0.000010483 -0.000011717 0.000008349 51 1 -0.000005695 0.000000092 0.000001994 52 1 0.000003148 0.000000863 -0.000000541 53 1 -0.000002644 0.000002141 0.000001809 54 6 0.000002543 0.000000732 0.000003292 55 1 -0.000000443 0.000005477 0.000000727 56 6 -0.000019151 0.000052036 0.000003616 57 1 0.000001388 -0.000004596 0.000000593 58 1 0.000000189 -0.000001540 -0.000001560 59 17 0.000033086 -0.000071292 -0.000005986 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413880 RMS 0.001057958 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 = 0.15126 NET REACTION COORDINATE UP TO THIS POINT = 0.45295 # 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 -4.888418 -0.430842 -0.341709 2 6 0 -2.060907 1.073333 -0.038404 3 6 0 -1.925098 0.009899 0.773752 4 6 0 -1.787766 -1.370953 0.187695 5 6 0 -3.109866 -2.183280 0.210716 6 6 0 -4.133605 -1.530552 -0.691872 7 1 0 -2.024374 0.879421 -1.112037 8 1 0 -1.434083 -1.310732 -0.846108 9 1 0 -1.038092 -1.943551 0.745800 10 1 0 -2.894852 -3.200040 -0.136601 11 1 0 -3.472464 -2.275102 1.239148 12 1 0 -3.873759 -1.576370 -1.754271 13 6 0 -5.486017 0.445191 -1.392476 14 1 0 -5.363242 0.041918 -2.398807 15 1 0 -6.543246 0.651811 -1.200302 16 1 0 -4.974866 1.414470 -1.358774 17 6 0 -5.284217 -0.105502 1.059448 18 1 0 -5.151529 0.962729 1.250349 19 1 0 -6.357641 -0.300456 1.182130 20 1 0 -4.735861 -0.664088 1.814532 21 6 0 -1.870437 0.080653 2.274990 22 1 0 -0.842173 -0.073888 2.621096 23 1 0 -2.214793 1.034079 2.675553 24 1 0 -2.468771 -0.710831 2.739861 25 6 0 -2.184133 2.521665 0.321560 26 1 0 -3.162657 2.898637 -0.010204 27 1 0 -2.153883 2.668851 1.403747 28 6 0 -1.104532 3.390062 -0.360592 29 1 0 -1.202525 3.286845 -1.446778 30 1 0 -1.321470 4.439700 -0.125095 31 6 0 1.162024 2.534040 -0.842527 32 1 0 0.778674 2.363311 -1.849831 33 6 0 0.310650 3.061395 0.050645 34 6 0 0.659788 3.389711 1.475171 35 1 0 0.033571 2.831661 2.180078 36 1 0 1.698859 3.171671 1.719810 37 1 0 0.485913 4.452931 1.676370 38 6 0 2.588433 2.120163 -0.647236 39 1 0 2.960431 2.401732 0.341062 40 7 0 -6.015373 -3.536327 -0.805162 41 1 0 -5.600457 -4.234689 -1.419702 42 1 0 -6.156792 -3.962560 0.108948 43 1 0 -6.925370 -3.280517 -1.184372 44 1 0 -5.274699 -2.539942 -0.721320 45 1 0 3.212238 2.649416 -1.377747 46 6 0 2.764285 0.600861 -0.835418 47 1 0 2.116965 0.082826 -0.120753 48 1 0 2.406910 0.331070 -1.839266 49 6 0 4.182874 0.114174 -0.678149 50 6 0 5.162593 0.610026 -1.703595 51 1 0 5.395846 1.669194 -1.550235 52 1 0 6.104296 0.061343 -1.697247 53 1 0 4.735608 0.523271 -2.708141 54 6 0 4.488100 -0.714673 0.333402 55 1 0 3.689418 -1.021711 1.005822 56 6 0 5.819780 -1.291418 0.647886 57 1 0 6.081255 -1.148293 1.696947 58 1 0 6.622615 -0.895894 0.029985 59 17 0 5.826913 -3.091952 0.402214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2857138 0.0908821 0.0754308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8644217729 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000220 -0.000235 -0.000003 Rot= 1.000000 0.000010 -0.000003 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95261752 A.U. after 12 cycles NFock= 12 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 0.88216765D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001433015 -0.007456260 -0.001841088 2 6 0.000879819 -0.000209190 0.000463712 3 6 0.000521123 0.000390194 -0.000101434 4 6 -0.000277977 -0.000247108 0.000087287 5 6 -0.002335755 -0.000713096 -0.000530540 6 6 0.005358049 0.009449243 0.001414651 7 1 -0.000183734 -0.000019443 0.000047014 8 1 -0.000103763 -0.000013650 -0.000018928 9 1 0.000015892 -0.000032224 -0.000024031 10 1 0.000214656 -0.000114191 0.000088648 11 1 0.000059688 0.000080461 0.000094973 12 1 -0.000813745 -0.000865557 -0.000079533 13 6 -0.000831750 -0.000222303 -0.000421802 14 1 -0.000073676 0.000136901 -0.000150727 15 1 -0.000167315 -0.000108802 -0.000298859 16 1 -0.000134950 -0.000000645 -0.000040238 17 6 -0.000032452 0.000350813 0.000197662 18 1 0.000429280 -0.000020105 0.000073728 19 1 -0.000028713 0.000311214 0.000408312 20 1 -0.000036460 0.000044888 0.000121354 21 6 0.000302589 -0.000143509 0.000072521 22 1 0.000000391 -0.000045159 0.000085437 23 1 0.000008194 -0.000007031 -0.000008709 24 1 -0.000072980 0.000041635 -0.000016352 25 6 0.000240810 -0.000046038 0.000070376 26 1 0.000013860 -0.000055850 0.000011782 27 1 0.000017194 0.000020005 0.000007325 28 6 -0.000010039 0.000028160 0.000112108 29 1 0.000002254 -0.000011866 0.000009418 30 1 0.000030016 0.000017625 -0.000008401 31 6 0.000016468 0.000075546 0.000006904 32 1 -0.000008657 -0.000010864 0.000009159 33 6 0.000022646 0.000143356 -0.000076397 34 6 0.000046154 -0.000030583 -0.000019619 35 1 -0.000009692 -0.000016827 -0.000029667 36 1 0.000006936 0.000002611 0.000004494 37 1 -0.000010798 -0.000003810 0.000000381 38 6 0.000020209 0.000001033 -0.000009694 39 1 -0.000001554 -0.000005167 0.000004192 40 7 0.004608164 0.006160577 0.000542838 41 1 0.000709734 0.000605335 -0.000076701 42 1 0.000559018 0.000737934 0.000337834 43 1 0.000318154 0.000849038 0.000008384 44 1 -0.007844898 -0.009020283 -0.000548708 45 1 0.000015103 -0.000001889 0.000004462 46 6 0.000011366 0.000014460 0.000025358 47 1 -0.000010361 0.000008768 -0.000008010 48 1 -0.000000740 0.000004919 0.000002249 49 6 -0.000041770 -0.000012980 -0.000023042 50 6 0.000019478 -0.000019014 0.000013059 51 1 -0.000009804 0.000000135 0.000003066 52 1 0.000005616 0.000001399 -0.000001078 53 1 -0.000004758 0.000003710 0.000003301 54 6 0.000007162 -0.000000177 0.000004842 55 1 -0.000000904 0.000009052 0.000000852 56 6 -0.000030855 0.000086923 0.000006291 57 1 0.000002547 -0.000008175 0.000001126 58 1 0.000000397 -0.000002833 -0.000002652 59 17 0.000048150 -0.000111300 -0.000008893 ------------------------------------------------------------------- Cartesian Forces: Max 0.009449243 RMS 0.001499240 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 = 0.15141 NET REACTION COORDINATE UP TO THIS POINT = 0.60435 # 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 -4.889139 -0.434696 -0.342666 2 6 0 -2.060445 1.073218 -0.038152 3 6 0 -1.924818 0.010117 0.773695 4 6 0 -1.787872 -1.371083 0.187760 5 6 0 -3.111051 -2.183628 0.210443 6 6 0 -4.130725 -1.525519 -0.691117 7 1 0 -2.025549 0.879299 -1.111771 8 1 0 -1.434713 -1.310822 -0.846221 9 1 0 -1.037973 -1.943741 0.745639 10 1 0 -2.893570 -3.200645 -0.136097 11 1 0 -3.472113 -2.274550 1.239682 12 1 0 -3.878671 -1.581679 -1.755078 13 6 0 -5.486439 0.445120 -1.392702 14 1 0 -5.363711 0.042817 -2.399707 15 1 0 -6.544228 0.651088 -1.202203 16 1 0 -4.975755 1.414398 -1.359037 17 6 0 -5.284244 -0.105303 1.059571 18 1 0 -5.148830 0.962508 1.250788 19 1 0 -6.357679 -0.298491 1.184696 20 1 0 -4.736091 -0.663753 1.815274 21 6 0 -1.870278 0.080582 2.275028 22 1 0 -0.842180 -0.074161 2.621647 23 1 0 -2.214752 1.034030 2.675495 24 1 0 -2.469233 -0.710572 2.739762 25 6 0 -2.184012 2.521644 0.321594 26 1 0 -3.162558 2.898282 -0.010127 27 1 0 -2.153777 2.668979 1.403795 28 6 0 -1.104538 3.390076 -0.360532 29 1 0 -1.202510 3.286769 -1.446720 30 1 0 -1.321279 4.439813 -0.125149 31 6 0 1.162033 2.534080 -0.842523 32 1 0 0.778620 2.363242 -1.849772 33 6 0 0.310662 3.061469 0.050606 34 6 0 0.659813 3.389696 1.475161 35 1 0 0.033510 2.831556 2.179888 36 1 0 1.698904 3.171686 1.719840 37 1 0 0.485847 4.452908 1.676373 38 6 0 2.588444 2.120164 -0.647241 39 1 0 2.960422 2.401700 0.341089 40 7 0 -6.013522 -3.533798 -0.804941 41 1 0 -5.596063 -4.231030 -1.420199 42 1 0 -6.153368 -3.958124 0.111079 43 1 0 -6.923500 -3.275417 -1.184349 44 1 0 -5.322948 -2.595439 -0.724720 45 1 0 3.212335 2.649405 -1.377717 46 6 0 2.764292 0.600869 -0.835405 47 1 0 2.116900 0.082883 -0.120804 48 1 0 2.406906 0.331102 -1.839252 49 6 0 4.182853 0.114168 -0.678161 50 6 0 5.162604 0.610017 -1.703587 51 1 0 5.395784 1.669195 -1.550215 52 1 0 6.104332 0.061353 -1.697254 53 1 0 4.735579 0.523295 -2.708119 54 6 0 4.488105 -0.714673 0.333405 55 1 0 3.689413 -1.021653 1.005828 56 6 0 5.819765 -1.291372 0.647890 57 1 0 6.081272 -1.148344 1.696954 58 1 0 6.622618 -0.895911 0.029968 59 17 0 5.826922 -3.091972 0.402212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2857361 0.0908812 0.0754324 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8887639840 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000225 -0.000236 -0.000002 Rot= 1.000000 0.000010 -0.000003 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95451376 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.86365088D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001900720 -0.008671890 -0.002140364 2 6 0.001114331 -0.000216496 0.000569722 3 6 0.000713475 0.000453064 -0.000081457 4 6 -0.000195547 -0.000358624 0.000210919 5 6 -0.002772639 -0.000711469 -0.000649697 6 6 0.007973677 0.012721497 0.001599375 7 1 -0.000240905 -0.000026833 0.000057905 8 1 -0.000129474 -0.000019816 -0.000020225 9 1 0.000039970 -0.000028711 -0.000028130 10 1 0.000220004 -0.000104369 0.000077030 11 1 0.000062141 0.000115345 0.000102062 12 1 -0.000966296 -0.001026742 -0.000050082 13 6 -0.001017391 -0.000213430 -0.000541429 14 1 -0.000090080 0.000188285 -0.000189100 15 1 -0.000205239 -0.000139779 -0.000383533 16 1 -0.000179550 0.000014793 -0.000050947 17 6 -0.000013619 0.000470546 0.000268570 18 1 0.000539756 -0.000031954 0.000088117 19 1 -0.000021707 0.000401968 0.000529515 20 1 -0.000048460 0.000066806 0.000154261 21 6 0.000381637 -0.000160612 0.000091291 22 1 -0.000002454 -0.000055210 0.000112056 23 1 0.000007962 -0.000009167 -0.000012083 24 1 -0.000091178 0.000052192 -0.000026838 25 6 0.000297139 -0.000063956 0.000094952 26 1 0.000014126 -0.000076056 0.000011124 27 1 0.000020178 0.000026350 0.000008535 28 6 -0.000016685 0.000033780 0.000140508 29 1 0.000002538 -0.000015639 0.000012338 30 1 0.000037285 0.000020914 -0.000010926 31 6 0.000019096 0.000094547 0.000008467 32 1 -0.000011586 -0.000015030 0.000011495 33 6 0.000026339 0.000180800 -0.000095189 34 6 0.000057017 -0.000039516 -0.000028359 35 1 -0.000013372 -0.000021760 -0.000037998 36 1 0.000007558 0.000002943 0.000006039 37 1 -0.000013774 -0.000005450 0.000000749 38 6 0.000025729 0.000001726 -0.000011821 39 1 -0.000002285 -0.000006770 0.000005020 40 7 0.000957440 0.001766846 0.000212702 41 1 0.000833323 0.000682890 -0.000095890 42 1 0.000581432 0.000754531 0.000386346 43 1 0.000243332 0.000791416 0.000001462 44 1 -0.006255041 -0.006786095 -0.000335515 45 1 0.000018889 -0.000002679 0.000006405 46 6 0.000013714 0.000018690 0.000032230 47 1 -0.000013765 0.000010676 -0.000009578 48 1 -0.000000858 0.000006404 0.000002654 49 6 -0.000052604 -0.000018191 -0.000028886 50 6 0.000025306 -0.000025075 0.000017183 51 1 -0.000012620 0.000000244 0.000004145 52 1 0.000006869 0.000002284 -0.000001444 53 1 -0.000005894 0.000004673 0.000004224 54 6 0.000008321 0.000001839 0.000005434 55 1 -0.000001226 0.000011633 0.000001494 56 6 -0.000039108 0.000114012 0.000008581 57 1 0.000003193 -0.000010193 0.000001467 58 1 0.000000277 -0.000003297 -0.000003282 59 17 0.000062027 -0.000146883 -0.000011605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012721497 RMS 0.001540774 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 = 0.15141 NET REACTION COORDINATE UP TO THIS POINT = 0.75577 # 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 -4.890708 -0.440055 -0.343999 2 6 0 -2.059652 1.073089 -0.037754 3 6 0 -1.924277 0.010403 0.773668 4 6 0 -1.787960 -1.371352 0.187946 5 6 0 -3.112749 -2.183991 0.210072 6 6 0 -4.124961 -1.517025 -0.690132 7 1 0 -2.027497 0.879081 -1.111374 8 1 0 -1.435722 -1.311024 -0.846352 9 1 0 -1.037652 -1.944020 0.745372 10 1 0 -2.892505 -3.201141 -0.135828 11 1 0 -3.471954 -2.273533 1.240244 12 1 0 -3.885413 -1.589067 -1.756420 13 6 0 -5.487230 0.444889 -1.393128 14 1 0 -5.364351 0.044444 -2.401213 15 1 0 -6.545843 0.649826 -1.205341 16 1 0 -4.977148 1.414213 -1.359048 17 6 0 -5.284250 -0.105046 1.059766 18 1 0 -5.144055 0.962200 1.250964 19 1 0 -6.357783 -0.294863 1.189078 20 1 0 -4.736493 -0.663237 1.816379 21 6 0 -1.870000 0.080477 2.275101 22 1 0 -0.842229 -0.074652 2.622622 23 1 0 -2.214632 1.033969 2.675392 24 1 0 -2.469986 -0.710149 2.739524 25 6 0 -2.183789 2.521601 0.321672 26 1 0 -3.162439 2.897639 -0.010050 27 1 0 -2.153597 2.669199 1.403872 28 6 0 -1.104542 3.390109 -0.360436 29 1 0 -1.202489 3.286649 -1.446620 30 1 0 -1.320996 4.439980 -0.125235 31 6 0 1.162051 2.534149 -0.842518 32 1 0 0.778533 2.363120 -1.849684 33 6 0 0.310689 3.061600 0.050544 34 6 0 0.659855 3.389671 1.475140 35 1 0 0.033413 2.831371 2.179584 36 1 0 1.698961 3.171710 1.719892 37 1 0 0.485738 4.452858 1.676400 38 6 0 2.588467 2.120170 -0.647246 39 1 0 2.960405 2.401647 0.341130 40 7 0 -6.013588 -3.533454 -0.804865 41 1 0 -5.589787 -4.226470 -1.421134 42 1 0 -6.149334 -3.953206 0.114293 43 1 0 -6.922506 -3.270300 -1.184545 44 1 0 -5.368119 -2.642957 -0.726626 45 1 0 3.212489 2.649387 -1.377658 46 6 0 2.764302 0.600886 -0.835383 47 1 0 2.116794 0.082967 -0.120872 48 1 0 2.406905 0.331160 -1.839236 49 6 0 4.182821 0.114155 -0.678179 50 6 0 5.162623 0.610002 -1.703574 51 1 0 5.395689 1.669198 -1.550176 52 1 0 6.104388 0.061376 -1.697263 53 1 0 4.735542 0.523334 -2.708087 54 6 0 4.488110 -0.714668 0.333409 55 1 0 3.689407 -1.021557 1.005847 56 6 0 5.819742 -1.291295 0.647896 57 1 0 6.081297 -1.148417 1.696966 58 1 0 6.622620 -0.895930 0.029945 59 17 0 5.826939 -3.092007 0.402209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2857418 0.0908774 0.0754314 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.9392962248 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000216 -0.000190 0.000007 Rot= 1.000000 0.000011 -0.000004 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95553720 A.U. after 12 cycles NFock= 12 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 0.87884459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003396533 -0.006459015 -0.001480227 2 6 0.001198630 -0.000066171 0.000510099 3 6 0.000902327 0.000235448 0.000106628 4 6 -0.000083277 -0.000524220 0.000367985 5 6 -0.002204960 -0.000220535 -0.000445250 6 6 0.009773616 0.011881649 0.000568970 7 1 -0.000227483 -0.000028523 0.000056785 8 1 -0.000121877 -0.000031723 -0.000009004 9 1 0.000057160 -0.000024762 -0.000029914 10 1 -0.000001853 -0.000001107 -0.000038169 11 1 -0.000031590 0.000127337 0.000039257 12 1 -0.000741094 -0.000728193 0.000243493 13 6 -0.001333860 -0.000635764 -0.000710711 14 1 -0.000054791 0.000203399 -0.000184315 15 1 -0.000196032 -0.000153690 -0.000365474 16 1 -0.000167869 -0.000009001 0.000051663 17 6 0.000113254 0.000336879 0.000231179 18 1 0.000601351 -0.000054691 -0.000034071 19 1 0.000000434 0.000484790 0.000516933 20 1 -0.000057117 0.000039114 0.000121511 21 6 0.000429038 -0.000148430 0.000124329 22 1 -0.000010195 -0.000068223 0.000121501 23 1 0.000024623 -0.000004008 -0.000012807 24 1 -0.000087138 0.000051933 -0.000043252 25 6 0.000367533 -0.000090817 0.000156949 26 1 0.000007572 -0.000086874 0.000002490 27 1 0.000021760 0.000026769 0.000008532 28 6 -0.000001889 0.000058054 0.000129128 29 1 0.000000974 -0.000014136 0.000012873 30 1 0.000027296 0.000015230 -0.000010183 31 6 0.000026161 0.000100671 -0.000004639 32 1 -0.000010501 -0.000015920 0.000008884 33 6 0.000046308 0.000200854 -0.000090301 34 6 0.000056976 -0.000039367 -0.000041921 35 1 -0.000011397 -0.000024362 -0.000035132 36 1 0.000003766 0.000002561 0.000005677 37 1 -0.000014020 -0.000008018 0.000006253 38 6 0.000031709 0.000009665 -0.000006186 39 1 -0.000002918 -0.000006358 0.000004074 40 7 -0.006508455 -0.007499935 -0.000408313 41 1 0.000597906 0.000427370 -0.000075969 42 1 0.000220788 0.000249253 0.000244145 43 1 -0.000147608 0.000080280 -0.000025486 44 1 0.000899512 0.002460204 0.000379171 45 1 0.000016470 -0.000002465 0.000008323 46 6 0.000004752 0.000023801 0.000026021 47 1 -0.000012980 0.000008149 -0.000006230 48 1 -0.000000416 0.000006714 0.000001328 49 6 -0.000048605 -0.000026661 -0.000026556 50 6 0.000019451 -0.000026105 0.000019114 51 1 -0.000011205 0.000000178 0.000005067 52 1 0.000004935 0.000003511 -0.000001000 53 1 -0.000003751 0.000003742 0.000003291 54 6 -0.000001490 0.000011479 0.000005029 55 1 -0.000000979 0.000011090 0.000003516 56 6 -0.000035931 0.000111775 0.000009404 57 1 0.000002121 -0.000007043 0.000001277 58 1 -0.000000771 -0.000001096 -0.000002475 59 17 0.000072161 -0.000164685 -0.000013297 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881649 RMS 0.001527482 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 = 0.15129 NET REACTION COORDINATE UP TO THIS POINT = 0.90706 # 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 -4.896009 -0.445790 -0.345509 2 6 0 -2.057876 1.073016 -0.037005 3 6 0 -1.922763 0.010617 0.773931 4 6 0 -1.787810 -1.372100 0.188597 5 6 0 -3.114332 -2.183533 0.209904 6 6 0 -4.113632 -1.504529 -0.689931 7 1 0 -2.030468 0.878750 -1.110740 8 1 0 -1.437188 -1.311759 -0.846276 9 1 0 -1.036853 -1.944968 0.744838 10 1 0 -2.895107 -3.200377 -0.137478 11 1 0 -3.474231 -2.271321 1.239859 12 1 0 -3.889906 -1.594675 -1.759034 13 6 0 -5.489919 0.443343 -1.394383 14 1 0 -5.364293 0.047450 -2.404172 15 1 0 -6.549650 0.647025 -1.211639 16 1 0 -4.979514 1.412247 -1.355709 17 6 0 -5.284203 -0.105025 1.060054 18 1 0 -5.131520 0.961616 1.247663 19 1 0 -6.358586 -0.284214 1.197924 20 1 0 -4.737166 -0.663617 1.817064 21 6 0 -1.869298 0.080299 2.275369 22 1 0 -0.842410 -0.076178 2.624915 23 1 0 -2.213665 1.034084 2.675230 24 1 0 -2.471497 -0.709253 2.738900 25 6 0 -2.183118 2.521517 0.321978 26 1 0 -3.162135 2.896305 -0.009968 27 1 0 -2.153042 2.669663 1.404121 28 6 0 -1.104438 3.390296 -0.360269 29 1 0 -1.202434 3.286533 -1.446417 30 1 0 -1.320661 4.440285 -0.125344 31 6 0 1.162162 2.534333 -0.842525 32 1 0 0.778482 2.362956 -1.849566 33 6 0 0.310855 3.061935 0.050456 34 6 0 0.659980 3.389651 1.475107 35 1 0 0.033389 2.830936 2.179079 36 1 0 1.699076 3.171776 1.719993 37 1 0 0.485565 4.452732 1.676673 38 6 0 2.588572 2.120232 -0.647216 39 1 0 2.960415 2.401592 0.341234 40 7 0 -6.019132 -3.538967 -0.805028 41 1 0 -5.582818 -4.222917 -1.422237 42 1 0 -6.147634 -3.952971 0.117401 43 1 0 -6.926490 -3.273232 -1.185419 44 1 0 -5.378118 -2.635971 -0.722789 45 1 0 3.212801 2.649415 -1.377485 46 6 0 2.764342 0.600959 -0.835350 47 1 0 2.116678 0.083115 -0.120936 48 1 0 2.406951 0.331322 -1.839230 49 6 0 4.182813 0.114140 -0.678197 50 6 0 5.162685 0.610002 -1.703527 51 1 0 5.395599 1.669219 -1.550051 52 1 0 6.104499 0.061458 -1.697241 53 1 0 4.735581 0.523420 -2.708037 54 6 0 4.488131 -0.714626 0.333429 55 1 0 3.689435 -1.021370 1.005935 56 6 0 5.819738 -1.291171 0.647914 57 1 0 6.081343 -1.148475 1.696992 58 1 0 6.622635 -0.895903 0.029930 59 17 0 5.827002 -3.092073 0.402194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856962 0.0908622 0.0754207 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8585987941 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000066 0.000048 0.000016 Rot= 1.000000 0.000005 -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) = -1298.95617866 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 0.93556909D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004340518 -0.001749072 -0.000180450 2 6 0.000938837 0.000109975 0.000222496 3 6 0.000989072 -0.000267223 0.000429526 4 6 0.000275420 -0.000644499 0.000531643 5 6 -0.000265245 0.000911166 0.000019894 6 6 0.006983731 0.005226669 -0.001767948 7 1 -0.000034452 -0.000008986 0.000064069 8 1 -0.000020109 -0.000041662 0.000028452 9 1 0.000077771 -0.000016588 0.000007556 10 1 -0.000245256 0.000091569 -0.000156956 11 1 -0.000163379 0.000084236 -0.000037604 12 1 0.000121115 0.000313497 0.001022879 13 6 -0.001868643 -0.001235459 -0.000842535 14 1 0.000074332 0.000068743 -0.000051963 15 1 -0.000127640 -0.000105486 -0.000189782 16 1 -0.000187158 -0.000049696 0.000168693 17 6 0.000111201 0.000342332 0.000095954 18 1 0.000443948 -0.000263361 -0.000175399 19 1 0.000171939 0.000486427 0.000182863 20 1 -0.000055956 -0.000121943 -0.000026772 21 6 0.000402962 -0.000114970 0.000221518 22 1 -0.000014574 -0.000080416 0.000076149 23 1 0.000066899 0.000013814 -0.000003971 24 1 -0.000041633 0.000039705 -0.000045160 25 6 0.000417872 -0.000106356 0.000241825 26 1 0.000012913 -0.000062584 -0.000001182 27 1 0.000020227 0.000011979 0.000009471 28 6 0.000055861 0.000104319 0.000045929 29 1 -0.000003094 -0.000001099 0.000005831 30 1 -0.000007964 0.000000108 -0.000001544 31 6 0.000040828 0.000079859 -0.000035881 32 1 -0.000000274 -0.000004661 -0.000001104 33 6 0.000087284 0.000181802 -0.000058368 34 6 0.000036528 -0.000022985 -0.000037653 35 1 0.000002985 -0.000018729 -0.000012192 36 1 -0.000001279 0.000002126 0.000000045 37 1 -0.000009047 -0.000008417 0.000016196 38 6 0.000030311 0.000023556 0.000010847 39 1 -0.000002275 -0.000001238 0.000001876 40 7 -0.001721609 -0.000363403 0.000530268 41 1 -0.000076113 -0.000039219 0.000075446 42 1 -0.000397203 -0.000599898 -0.000133829 43 1 -0.000651188 -0.000960528 -0.000074410 44 1 -0.001108197 -0.001146442 -0.000197585 45 1 0.000004266 0.000000893 0.000006157 46 6 -0.000015052 0.000025042 -0.000000207 47 1 -0.000003333 0.000000332 0.000000792 48 1 -0.000000487 0.000003694 -0.000001182 49 6 -0.000027961 -0.000026300 -0.000014401 50 6 -0.000004523 -0.000014991 0.000014088 51 1 -0.000002738 -0.000000422 0.000003858 52 1 -0.000000719 0.000002497 0.000001505 53 1 0.000002216 0.000000061 -0.000000451 54 6 -0.000019473 0.000019335 0.000011724 55 1 -0.000000325 0.000004596 0.000004911 56 6 -0.000017674 0.000046162 0.000005679 57 1 -0.000001100 0.000001894 0.000000167 58 1 -0.000002020 0.000002625 0.000000144 59 17 0.000069692 -0.000122383 -0.000009922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006983731 RMS 0.000828124 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 = 0.14811 NET REACTION COORDINATE UP TO THIS POINT = 1.05517 # 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 -4.903096 -0.449749 -0.346447 2 6 0 -2.055932 1.072767 -0.036244 3 6 0 -1.920653 0.010310 0.774585 4 6 0 -1.786661 -1.373325 0.189848 5 6 0 -3.114534 -2.181560 0.209887 6 6 0 -4.103385 -1.494983 -0.691757 7 1 0 -2.031850 0.878304 -1.109916 8 1 0 -1.437349 -1.313118 -0.845482 9 1 0 -1.034964 -1.946231 0.745055 10 1 0 -2.899317 -3.198454 -0.139958 11 1 0 -3.478072 -2.268372 1.238598 12 1 0 -3.883075 -1.588736 -1.758030 13 6 0 -5.494212 0.440836 -1.396047 14 1 0 -5.362237 0.049635 -2.407009 15 1 0 -6.555677 0.642100 -1.220039 16 1 0 -4.985705 1.410381 -1.350378 17 6 0 -5.283973 -0.104703 1.060206 18 1 0 -5.113289 0.960227 1.243849 19 1 0 -6.359805 -0.267086 1.206853 20 1 0 -4.739303 -0.667574 1.815917 21 6 0 -1.868419 0.079981 2.275901 22 1 0 -0.842699 -0.079195 2.627789 23 1 0 -2.211310 1.034538 2.675170 24 1 0 -2.473667 -0.707985 2.738190 25 6 0 -2.182253 2.521230 0.322459 26 1 0 -3.161691 2.894539 -0.009767 27 1 0 -2.152211 2.670003 1.404532 28 6 0 -1.104324 3.390487 -0.360168 29 1 0 -1.202499 3.286450 -1.446258 30 1 0 -1.320664 4.440491 -0.125385 31 6 0 1.162255 2.534498 -0.842585 32 1 0 0.778488 2.362852 -1.849541 33 6 0 0.311035 3.062298 0.050336 34 6 0 0.660036 3.389578 1.475071 35 1 0 0.033501 2.830196 2.178558 36 1 0 1.699159 3.171887 1.720028 37 1 0 0.485195 4.452474 1.677218 38 6 0 2.588634 2.120288 -0.647170 39 1 0 2.960353 2.401539 0.341364 40 7 0 -6.023311 -3.540537 -0.804205 41 1 0 -5.577124 -4.219270 -1.421365 42 1 0 -6.150914 -3.962173 0.115507 43 1 0 -6.935901 -3.293159 -1.186504 44 1 0 -5.396203 -2.645889 -0.725916 45 1 0 3.213071 2.649477 -1.377266 46 6 0 2.764332 0.601020 -0.835342 47 1 0 2.116569 0.083219 -0.120994 48 1 0 2.406964 0.331488 -1.839255 49 6 0 4.182774 0.114118 -0.678212 50 6 0 5.162697 0.610017 -1.703476 51 1 0 5.395490 1.669247 -1.549886 52 1 0 6.104571 0.061573 -1.697159 53 1 0 4.735662 0.523505 -2.708016 54 6 0 4.488119 -0.714573 0.333469 55 1 0 3.689455 -1.021168 1.006078 56 6 0 5.819730 -1.291068 0.647938 57 1 0 6.081360 -1.148459 1.697019 58 1 0 6.622623 -0.895815 0.029939 59 17 0 5.827098 -3.092113 0.402190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856751 0.0908426 0.0754093 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.7338559486 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000104 -0.000119 -0.000022 Rot= 1.000000 0.000000 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95659708 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 0.10094763D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002178720 -0.002403984 -0.000852419 2 6 0.000911463 -0.000184783 0.000411433 3 6 0.001092478 -0.000127728 0.000337135 4 6 0.000747955 -0.000513497 0.000670918 5 6 0.000190995 0.001167623 -0.000059812 6 6 0.003134963 0.005237810 0.000268573 7 1 0.000088329 -0.000006404 0.000001536 8 1 0.000101984 -0.000020813 0.000042269 9 1 0.000040121 -0.000019879 0.000056444 10 1 -0.000013661 0.000016297 0.000002232 11 1 -0.000068416 0.000058677 -0.000048190 12 1 0.000659079 0.000404670 -0.000805963 13 6 -0.002318382 -0.001106335 -0.000830537 14 1 0.000121157 -0.000007300 0.000065611 15 1 -0.000063001 -0.000158275 -0.000125889 16 1 -0.000255267 0.000029771 0.000060622 17 6 -0.000114139 0.000508567 0.000143163 18 1 0.000317057 -0.000350773 -0.000063798 19 1 0.000254255 0.000408095 -0.000035038 20 1 -0.000135380 -0.000187466 -0.000081133 21 6 0.000439897 -0.000149279 0.000334591 22 1 -0.000021275 -0.000077484 0.000022607 23 1 0.000077580 0.000022228 0.000007593 24 1 -0.000041140 0.000042375 0.000001243 25 6 0.000431028 -0.000138658 0.000241461 26 1 0.000008115 -0.000009459 0.000011708 27 1 0.000014309 -0.000007039 0.000005350 28 6 0.000072139 0.000107138 0.000034495 29 1 -0.000004412 0.000003694 -0.000004348 30 1 -0.000013681 -0.000004221 0.000003229 31 6 0.000054514 0.000085540 -0.000039514 32 1 0.000003206 0.000004786 -0.000005358 33 6 0.000103978 0.000191193 -0.000067876 34 6 0.000040347 -0.000025865 -0.000017181 35 1 0.000009595 -0.000014302 -0.000000616 36 1 0.000000369 0.000005253 -0.000004779 37 1 -0.000010009 -0.000005551 0.000012248 38 6 0.000032936 0.000025658 0.000018272 39 1 -0.000003421 -0.000000660 0.000000684 40 7 -0.004010646 -0.005076949 -0.000623053 41 1 -0.000251366 0.000081364 0.000241027 42 1 0.000221346 0.000102815 0.000007035 43 1 0.000057213 -0.000111394 -0.000048826 44 1 0.000304985 0.002267603 0.000697559 45 1 -0.000001659 0.000000926 0.000001502 46 6 -0.000013305 0.000026836 -0.000004828 47 1 -0.000000756 -0.000001877 -0.000000697 48 1 -0.000002357 -0.000000344 -0.000002203 49 6 -0.000029298 -0.000020237 -0.000011334 50 6 -0.000005834 -0.000008589 0.000015854 51 1 -0.000001208 -0.000001388 0.000000405 52 1 -0.000002997 -0.000000626 0.000002002 53 1 0.000000615 -0.000001548 -0.000002306 54 6 -0.000018674 0.000014668 0.000017566 55 1 -0.000001484 0.000000367 0.000002117 56 6 -0.000017822 0.000021030 0.000004638 57 1 -0.000002124 0.000001224 -0.000000758 58 1 -0.000002334 -0.000000159 0.000000269 59 17 0.000070759 -0.000093342 -0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237810 RMS 0.000795577 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 = 0.14986 NET REACTION COORDINATE UP TO THIS POINT = 1.20503 # 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 -4.908824 -0.452359 -0.347709 2 6 0 -2.053348 1.072358 -0.035243 3 6 0 -1.917723 0.010134 0.775605 4 6 0 -1.784272 -1.374224 0.191660 5 6 0 -3.113944 -2.178286 0.209671 6 6 0 -4.096525 -1.485613 -0.693163 7 1 0 -2.028907 0.877992 -1.108923 8 1 0 -1.433571 -1.314561 -0.843285 9 1 0 -1.033749 -1.947894 0.747603 10 1 0 -2.902244 -3.195514 -0.141560 11 1 0 -3.480467 -2.264745 1.237269 12 1 0 -3.872599 -1.577210 -1.759028 13 6 0 -5.500095 0.437962 -1.397874 14 1 0 -5.360124 0.049737 -2.408822 15 1 0 -6.563297 0.633957 -1.227176 16 1 0 -4.996387 1.409802 -1.346672 17 6 0 -5.284158 -0.104334 1.059945 18 1 0 -5.095748 0.957878 1.242470 19 1 0 -6.361555 -0.249711 1.209978 20 1 0 -4.744776 -0.675014 1.813695 21 6 0 -1.867198 0.079707 2.276854 22 1 0 -0.842536 -0.082900 2.630181 23 1 0 -2.207535 1.035407 2.675584 24 1 0 -2.475773 -0.706213 2.738322 25 6 0 -2.181095 2.520909 0.323067 26 1 0 -3.160916 2.893235 -0.009166 27 1 0 -2.151079 2.670086 1.405081 28 6 0 -1.104054 3.390813 -0.360055 29 1 0 -1.202572 3.286637 -1.446113 30 1 0 -1.320844 4.440700 -0.125220 31 6 0 1.162474 2.534790 -0.842695 32 1 0 0.778713 2.363151 -1.849659 33 6 0 0.311383 3.062850 0.050173 34 6 0 0.660238 3.389587 1.475046 35 1 0 0.033983 2.829495 2.178227 36 1 0 1.699442 3.172214 1.719906 37 1 0 0.484881 4.452278 1.677812 38 6 0 2.588769 2.120378 -0.647141 39 1 0 2.960380 2.401545 0.341452 40 7 0 -6.028828 -3.546333 -0.804783 41 1 0 -5.577777 -4.222521 -1.420140 42 1 0 -6.150646 -3.965556 0.116734 43 1 0 -6.943323 -3.306420 -1.186944 44 1 0 -5.409184 -2.635261 -0.723690 45 1 0 3.213319 2.649543 -1.377150 46 6 0 2.764334 0.601103 -0.835358 47 1 0 2.116531 0.083313 -0.121035 48 1 0 2.406954 0.331622 -1.839286 49 6 0 4.182739 0.114086 -0.678237 50 6 0 5.162709 0.609985 -1.703454 51 1 0 5.395475 1.669214 -1.549828 52 1 0 6.104585 0.061553 -1.697080 53 1 0 4.735746 0.523487 -2.708029 54 6 0 4.488092 -0.714542 0.333501 55 1 0 3.689445 -1.021067 1.006165 56 6 0 5.819704 -1.291053 0.647939 57 1 0 6.081343 -1.148463 1.697018 58 1 0 6.622588 -0.895808 0.029931 59 17 0 5.827157 -3.092192 0.402179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856089 0.0908157 0.0753907 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.5184562213 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000048 0.000012 0.000026 Rot= 1.000000 0.000003 -0.000001 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95693838 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 0.10583224D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002124688 -0.000717016 -0.000475576 2 6 0.000976467 -0.000154540 0.000380397 3 6 0.001095944 -0.000120016 0.000410562 4 6 0.000962820 -0.000302521 0.000705571 5 6 0.000334344 0.001318368 -0.000203297 6 6 0.002209642 0.002514029 -0.000183367 7 1 0.000097612 -0.000015753 -0.000014306 8 1 0.000121879 -0.000026778 0.000048041 9 1 -0.000002985 -0.000031626 0.000088929 10 1 -0.000018028 0.000067841 -0.000009649 11 1 -0.000008893 0.000076392 -0.000032875 12 1 0.000410212 0.000350910 -0.000593714 13 6 -0.002263765 -0.001043276 -0.000690486 14 1 0.000008413 0.000015663 0.000016421 15 1 -0.000108755 -0.000229983 -0.000121622 16 1 -0.000279619 0.000004299 0.000014358 17 6 -0.000305984 0.000276449 -0.000060952 18 1 0.000290932 -0.000352379 -0.000027486 19 1 0.000147991 0.000329501 -0.000026386 20 1 -0.000236929 -0.000133194 -0.000051971 21 6 0.000451157 -0.000135628 0.000393836 22 1 -0.000005941 -0.000075470 0.000035973 23 1 0.000087856 0.000013486 0.000017276 24 1 -0.000034458 0.000052821 0.000006876 25 6 0.000405852 -0.000180171 0.000216276 26 1 0.000009118 -0.000024294 0.000012595 27 1 0.000022591 -0.000003381 0.000008357 28 6 0.000069655 0.000087604 0.000041062 29 1 -0.000001271 0.000004853 0.000003859 30 1 -0.000002404 0.000002728 0.000005940 31 6 0.000062493 0.000100850 -0.000043498 32 1 0.000005038 0.000010039 -0.000003307 33 6 0.000104947 0.000180510 -0.000057899 34 6 0.000052093 -0.000013938 -0.000006727 35 1 0.000012092 -0.000014027 -0.000005594 36 1 0.000007101 0.000009975 -0.000003573 37 1 -0.000007596 -0.000004153 0.000010085 38 6 0.000030689 0.000022633 0.000008867 39 1 0.000000972 -0.000000358 0.000000834 40 7 -0.001717030 0.000218027 0.000610610 41 1 0.000325305 0.000175382 -0.000088495 42 1 -0.000071692 -0.000072010 -0.000061451 43 1 -0.000173144 -0.000408107 0.000041151 44 1 -0.000918445 -0.001711969 -0.000330917 45 1 0.000004981 -0.000000083 0.000001336 46 6 -0.000013801 0.000019725 -0.000005085 47 1 -0.000001595 0.000001958 -0.000000955 48 1 -0.000000557 0.000001780 -0.000000264 49 6 -0.000023894 -0.000012432 -0.000004097 50 6 -0.000008973 -0.000010840 0.000011212 51 1 -0.000000407 -0.000001071 -0.000000188 52 1 -0.000000470 -0.000001638 0.000001005 53 1 0.000000072 -0.000001515 0.000000141 54 6 -0.000020762 0.000004656 0.000011498 55 1 -0.000001296 0.000000166 0.000000160 56 6 -0.000018672 0.000002898 0.000003971 57 1 -0.000001136 -0.000001627 0.000000036 58 1 -0.000001242 -0.000001200 -0.000000096 59 17 0.000066166 -0.000062547 -0.000003398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514029 RMS 0.000468688 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 = 0.14738 NET REACTION COORDINATE UP TO THIS POINT = 1.35241 # 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 -4.914118 -0.454834 -0.349436 2 6 0 -2.050014 1.071767 -0.034100 3 6 0 -1.914134 0.009916 0.776973 4 6 0 -1.780750 -1.374867 0.193954 5 6 0 -3.112560 -2.174311 0.208771 6 6 0 -4.089905 -1.477612 -0.695420 7 1 0 -2.024244 0.877375 -1.107772 8 1 0 -1.427085 -1.316168 -0.840077 9 1 0 -1.033005 -1.949808 0.752255 10 1 0 -2.902770 -3.192125 -0.142413 11 1 0 -3.481404 -2.260078 1.235601 12 1 0 -3.862931 -1.565521 -1.761850 13 6 0 -5.507267 0.434668 -1.399871 14 1 0 -5.361012 0.048867 -2.410816 15 1 0 -6.572414 0.623159 -1.233072 16 1 0 -5.010514 1.409929 -1.345711 17 6 0 -5.285451 -0.104610 1.059112 18 1 0 -5.081718 0.954345 1.242948 19 1 0 -6.364212 -0.235409 1.209939 20 1 0 -4.753162 -0.683291 1.811959 21 6 0 -1.865672 0.079324 2.278173 22 1 0 -0.842030 -0.086779 2.632834 23 1 0 -2.203260 1.036194 2.676439 24 1 0 -2.477696 -0.704377 2.738881 25 6 0 -2.179828 2.520297 0.323717 26 1 0 -3.160128 2.891364 -0.008491 27 1 0 -2.149846 2.669935 1.405673 28 6 0 -1.103847 3.391060 -0.359869 29 1 0 -1.202699 3.286840 -1.445893 30 1 0 -1.321018 4.440837 -0.124883 31 6 0 1.162677 2.535143 -0.842829 32 1 0 0.778956 2.363663 -1.849831 33 6 0 0.311700 3.063395 0.050009 34 6 0 0.660422 3.389556 1.475032 35 1 0 0.034522 2.828714 2.177918 36 1 0 1.699768 3.172669 1.719746 37 1 0 0.484471 4.452044 1.678363 38 6 0 2.588865 2.120453 -0.647128 39 1 0 2.960413 2.401534 0.341513 40 7 0 -6.034986 -3.548930 -0.803886 41 1 0 -5.572887 -4.218284 -1.419519 42 1 0 -6.151530 -3.968857 0.118020 43 1 0 -6.951695 -3.318883 -1.187119 44 1 0 -5.424345 -2.646100 -0.727271 45 1 0 3.213594 2.649539 -1.377051 46 6 0 2.764287 0.601166 -0.835365 47 1 0 2.116420 0.083421 -0.121075 48 1 0 2.406914 0.331736 -1.839309 49 6 0 4.182662 0.114067 -0.678238 50 6 0 5.162679 0.609963 -1.703416 51 1 0 5.395441 1.669191 -1.549798 52 1 0 6.104549 0.061515 -1.697015 53 1 0 4.735746 0.523458 -2.708005 54 6 0 4.488025 -0.714535 0.333528 55 1 0 3.689376 -1.021047 1.006191 56 6 0 5.819644 -1.291031 0.647952 57 1 0 6.081290 -1.148501 1.697034 58 1 0 6.622527 -0.895793 0.029943 59 17 0 5.827250 -3.092236 0.402166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855905 0.0907832 0.0753723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.2830926453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000079 -0.000094 -0.000001 Rot= 1.000000 0.000000 0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95721204 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 0.10882413D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092794 -0.000492248 -0.000590239 2 6 0.001067433 -0.000157816 0.000377238 3 6 0.001120929 -0.000004600 0.000449460 4 6 0.001121905 -0.000134452 0.000727477 5 6 0.000440133 0.001155161 -0.000332433 6 6 0.001296718 0.002258636 -0.000626861 7 1 0.000065088 -0.000019502 0.000009826 8 1 0.000119922 -0.000035331 0.000057569 9 1 0.000014263 -0.000031103 0.000086433 10 1 -0.000027173 0.000064454 -0.000031083 11 1 -0.000028715 0.000104517 -0.000051054 12 1 0.000143005 0.000177306 0.000035274 13 6 -0.002302482 -0.001048776 -0.000598287 14 1 -0.000043323 0.000020925 -0.000041499 15 1 -0.000152592 -0.000229335 -0.000145960 16 1 -0.000279416 -0.000024421 0.000053186 17 6 -0.000557355 -0.000163981 -0.000241282 18 1 0.000316758 -0.000180918 -0.000037795 19 1 -0.000028705 0.000328048 0.000058010 20 1 -0.000226387 -0.000102397 -0.000075453 21 6 0.000491776 -0.000082865 0.000450534 22 1 -0.000006812 -0.000080969 0.000067841 23 1 0.000088791 0.000011161 0.000017939 24 1 -0.000038600 0.000048429 -0.000001428 25 6 0.000401099 -0.000178320 0.000194326 26 1 0.000010475 -0.000050480 0.000008179 27 1 0.000024612 -0.000000495 0.000010170 28 6 0.000075504 0.000090319 0.000061468 29 1 -0.000002134 0.000002820 0.000005212 30 1 -0.000001286 0.000002817 0.000006487 31 6 0.000075704 0.000121279 -0.000045156 32 1 0.000003483 0.000008237 -0.000002987 33 6 0.000111103 0.000169829 -0.000046532 34 6 0.000080540 0.000008017 -0.000007083 35 1 0.000010933 -0.000018137 -0.000009063 36 1 0.000006118 0.000009916 -0.000002678 37 1 -0.000009572 -0.000005789 0.000011947 38 6 0.000041920 0.000026033 -0.000003942 39 1 0.000000440 -0.000000949 0.000000963 40 7 -0.002033702 -0.002550175 -0.000345220 41 1 -0.000409705 -0.000118370 0.000199493 42 1 -0.000050235 -0.000102698 -0.000025278 43 1 -0.000015448 -0.000189095 0.000025572 44 1 0.000200792 0.001458110 0.000328153 45 1 0.000007320 -0.000000820 0.000002987 46 6 -0.000012542 0.000019268 -0.000002401 47 1 -0.000003517 0.000002810 -0.000000607 48 1 -0.000000655 0.000002519 -0.000000446 49 6 -0.000020834 -0.000008909 0.000000274 50 6 -0.000008295 -0.000018000 0.000006746 51 1 -0.000001318 -0.000000620 0.000001487 52 1 -0.000000614 -0.000000235 0.000001074 53 1 -0.000000429 -0.000000211 0.000000693 54 6 -0.000021335 -0.000004317 0.000005801 55 1 -0.000001418 0.000001149 0.000001279 56 6 -0.000019191 -0.000003097 0.000003312 57 1 -0.000001213 -0.000000537 0.000000707 58 1 -0.000001349 0.000001204 0.000000751 59 17 0.000062380 -0.000052999 -0.000003102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550175 RMS 0.000457481 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 = 0.14905 NET REACTION COORDINATE UP TO THIS POINT = 1.50146 # 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 -4.918951 -0.455901 -0.351369 2 6 0 -2.045891 1.071243 -0.032687 3 6 0 -1.909677 0.009939 0.778853 4 6 0 -1.776660 -1.375160 0.196498 5 6 0 -3.111031 -2.169925 0.207412 6 6 0 -4.085831 -1.471070 -0.697595 7 1 0 -2.019450 0.876510 -1.106327 8 1 0 -1.419437 -1.317555 -0.836405 9 1 0 -1.032413 -1.952052 0.757410 10 1 0 -2.904054 -3.188201 -0.144201 11 1 0 -3.482362 -2.255027 1.233355 12 1 0 -3.856076 -1.556143 -1.763606 13 6 0 -5.516017 0.430855 -1.402081 14 1 0 -5.363100 0.048371 -2.413339 15 1 0 -6.583335 0.610396 -1.239051 16 1 0 -5.027377 1.410106 -1.344019 17 6 0 -5.287674 -0.105180 1.057862 18 1 0 -5.065611 0.950411 1.242938 19 1 0 -6.368462 -0.218340 1.209916 20 1 0 -4.763302 -0.692583 1.809624 21 6 0 -1.863705 0.079125 2.280029 22 1 0 -0.841515 -0.091366 2.636857 23 1 0 -2.198165 1.037318 2.677735 24 1 0 -2.480072 -0.702058 2.739324 25 6 0 -2.178227 2.519670 0.324443 26 1 0 -3.159185 2.888833 -0.007970 27 1 0 -2.148426 2.669930 1.406321 28 6 0 -1.103488 3.391453 -0.359632 29 1 0 -1.202742 3.287143 -1.445609 30 1 0 -1.321127 4.441085 -0.124474 31 6 0 1.163020 2.535642 -0.843022 32 1 0 0.779267 2.364256 -1.850028 33 6 0 0.312200 3.064085 0.049832 34 6 0 0.660794 3.389625 1.475005 35 1 0 0.035319 2.827787 2.177484 36 1 0 1.700289 3.173314 1.719574 37 1 0 0.484032 4.451831 1.679072 38 6 0 2.589069 2.120564 -0.647165 39 1 0 2.960518 2.401520 0.341547 40 7 0 -6.039535 -3.552638 -0.803714 41 1 0 -5.577394 -4.222098 -1.418206 42 1 0 -6.154898 -3.973343 0.118020 43 1 0 -6.958184 -3.329057 -1.186402 44 1 0 -5.434685 -2.639970 -0.726016 45 1 0 3.214054 2.649521 -1.376958 46 6 0 2.764249 0.601244 -0.835385 47 1 0 2.116285 0.083595 -0.121113 48 1 0 2.406880 0.331865 -1.839346 49 6 0 4.182588 0.114016 -0.678244 50 6 0 5.162645 0.609876 -1.703406 51 1 0 5.395409 1.669101 -1.549766 52 1 0 6.104511 0.061425 -1.696983 53 1 0 4.735730 0.523398 -2.708003 54 6 0 4.487943 -0.714575 0.333540 55 1 0 3.689298 -1.021024 1.006237 56 6 0 5.819569 -1.291076 0.647955 57 1 0 6.081204 -1.148562 1.697043 58 1 0 6.622447 -0.895796 0.029966 59 17 0 5.827315 -3.092319 0.402158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855421 0.0907459 0.0753494 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9620570456 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000148 -0.000056 0.000033 Rot= 1.000000 0.000004 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95744699 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 0.11118485D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056818 -0.000437773 -0.000499903 2 6 0.001040589 -0.000151162 0.000360369 3 6 0.001103140 0.000020966 0.000460695 4 6 0.000983710 -0.000051900 0.000607383 5 6 0.000371981 0.001030928 -0.000344514 6 6 0.000855705 0.001536258 -0.000611674 7 1 0.000089417 -0.000011476 0.000037978 8 1 0.000120876 -0.000020530 0.000066105 9 1 -0.000014513 -0.000029636 0.000073163 10 1 -0.000004281 0.000059278 -0.000025571 11 1 0.000002539 0.000066433 -0.000025691 12 1 -0.000032059 0.000054151 0.000065370 13 6 -0.002234031 -0.000884182 -0.000571846 14 1 -0.000041012 0.000013062 0.000007694 15 1 -0.000107433 -0.000242367 -0.000103856 16 1 -0.000338377 -0.000059437 0.000008872 17 6 -0.000707366 0.000152875 -0.000197575 18 1 0.000175238 -0.000415283 -0.000007882 19 1 0.000237273 0.000289823 -0.000090111 20 1 -0.000263788 -0.000112053 -0.000100096 21 6 0.000498140 -0.000067285 0.000498566 22 1 -0.000018444 -0.000075523 0.000055417 23 1 0.000094935 0.000013668 0.000023393 24 1 -0.000029223 0.000063670 0.000002174 25 6 0.000388178 -0.000161935 0.000169004 26 1 0.000021017 -0.000037892 0.000010372 27 1 0.000021624 0.000000090 0.000009548 28 6 0.000084873 0.000093363 0.000062725 29 1 0.000000393 0.000007163 0.000004268 30 1 -0.000001596 0.000004870 0.000007658 31 6 0.000084047 0.000128328 -0.000045147 32 1 0.000006369 0.000011809 -0.000003315 33 6 0.000120439 0.000169261 -0.000040220 34 6 0.000089380 0.000013584 0.000000383 35 1 0.000017240 -0.000014843 -0.000007065 36 1 0.000010433 0.000013190 -0.000003602 37 1 -0.000007688 -0.000004182 0.000012226 38 6 0.000049581 0.000029612 -0.000008373 39 1 0.000002483 0.000000329 0.000000387 40 7 -0.001703519 0.000080875 0.000364649 41 1 0.000357468 0.000033387 -0.000178045 42 1 0.000061279 0.000066430 0.000100925 43 1 -0.000018519 -0.000117788 0.000047994 44 1 -0.000283505 -0.000998923 -0.000206711 45 1 0.000007914 0.000000107 0.000000742 46 6 -0.000010767 0.000021269 -0.000002645 47 1 -0.000001637 0.000003500 -0.000000759 48 1 -0.000000564 0.000002081 -0.000000484 49 6 -0.000020820 -0.000009404 0.000001428 50 6 -0.000010344 -0.000014995 0.000007561 51 1 -0.000000205 -0.000001669 0.000000374 52 1 -0.000000614 -0.000002074 0.000000531 53 1 -0.000000312 -0.000000992 0.000000006 54 6 -0.000022206 -0.000010054 0.000004462 55 1 -0.000001304 0.000000050 0.000000437 56 6 -0.000020377 -0.000005691 0.000004644 57 1 -0.000001716 -0.000001068 0.000000231 58 1 -0.000001258 -0.000000382 0.000000520 59 17 0.000058032 -0.000039913 -0.000003168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234031 RMS 0.000359781 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 = 0.14921 NET REACTION COORDINATE UP TO THIS POINT = 1.65068 # 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 -4.923358 -0.457394 -0.353678 2 6 0 -2.041202 1.070699 -0.031048 3 6 0 -1.904770 0.010025 0.781027 4 6 0 -1.772346 -1.375185 0.199037 5 6 0 -3.109182 -2.165591 0.205811 6 6 0 -4.082075 -1.465207 -0.699859 7 1 0 -2.013511 0.875591 -1.104552 8 1 0 -1.411465 -1.318424 -0.832647 9 1 0 -1.031854 -1.954325 0.762531 10 1 0 -2.903783 -3.184261 -0.145958 11 1 0 -3.482276 -2.250599 1.231152 12 1 0 -3.852613 -1.550079 -1.765879 13 6 0 -5.525548 0.426617 -1.404348 14 1 0 -5.366748 0.047046 -2.415771 15 1 0 -6.594822 0.596426 -1.243722 16 1 0 -5.046095 1.410283 -1.343795 17 6 0 -5.290313 -0.105884 1.056089 18 1 0 -5.054845 0.945791 1.244445 19 1 0 -6.372051 -0.205866 1.206184 20 1 0 -4.774270 -0.701723 1.807118 21 6 0 -1.861443 0.078961 2.282224 22 1 0 -0.840747 -0.096076 2.641091 23 1 0 -2.192538 1.038583 2.679314 24 1 0 -2.482340 -0.699470 2.740161 25 6 0 -2.176444 2.519006 0.325195 26 1 0 -3.158029 2.886171 -0.007542 27 1 0 -2.147023 2.670003 1.406987 28 6 0 -1.103056 3.391906 -0.359339 29 1 0 -1.202710 3.287586 -1.445282 30 1 0 -1.321204 4.441378 -0.123951 31 6 0 1.163430 2.536252 -0.843224 32 1 0 0.779670 2.365058 -1.850258 33 6 0 0.312777 3.064859 0.049668 34 6 0 0.661258 3.389724 1.475005 35 1 0 0.036333 2.826833 2.177124 36 1 0 1.700959 3.174135 1.719344 37 1 0 0.483598 4.451636 1.679824 38 6 0 2.589322 2.120717 -0.647225 39 1 0 2.960715 2.401565 0.341538 40 7 0 -6.045380 -3.554868 -0.803128 41 1 0 -5.577290 -4.221131 -1.417464 42 1 0 -6.155827 -3.973527 0.120279 43 1 0 -6.964889 -3.335497 -1.185584 44 1 0 -5.443347 -2.647224 -0.727499 45 1 0 3.214562 2.649504 -1.376927 46 6 0 2.764213 0.601354 -0.835396 47 1 0 2.116154 0.083828 -0.121126 48 1 0 2.406837 0.332004 -1.839363 49 6 0 4.182505 0.113983 -0.678237 50 6 0 5.162609 0.609809 -1.703375 51 1 0 5.395414 1.669022 -1.549732 52 1 0 6.104450 0.061311 -1.696949 53 1 0 4.735703 0.523355 -2.707980 54 6 0 4.487847 -0.714617 0.333552 55 1 0 3.689200 -1.021036 1.006259 56 6 0 5.819486 -1.291088 0.647976 57 1 0 6.081096 -1.148602 1.697072 58 1 0 6.622363 -0.895770 0.030013 59 17 0 5.827422 -3.092363 0.402152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855117 0.0907039 0.0753248 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.6379329351 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000140 -0.000106 0.000020 Rot= 1.000000 0.000003 -0.000000 -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) = -1298.95765734 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 0.11284535D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758464 -0.000217623 -0.000464338 2 6 0.001012195 -0.000091347 0.000373567 3 6 0.001032447 0.000029497 0.000480945 4 6 0.000887118 -0.000006049 0.000524397 5 6 0.000364110 0.000862392 -0.000349929 6 6 0.000533750 0.001187155 -0.000571686 7 1 0.000083468 -0.000017843 0.000023521 8 1 0.000109728 -0.000016940 0.000063605 9 1 -0.000003895 -0.000026100 0.000062369 10 1 -0.000005334 0.000059641 -0.000035546 11 1 -0.000006866 0.000076067 -0.000030020 12 1 -0.000018696 0.000017991 0.000066569 13 6 -0.002109395 -0.000910349 -0.000486244 14 1 -0.000070353 0.000011434 -0.000023733 15 1 -0.000125361 -0.000253408 -0.000116587 16 1 -0.000331092 -0.000091141 0.000020355 17 6 -0.000623494 -0.000262634 -0.000353177 18 1 0.000246522 -0.000113997 -0.000004282 19 1 -0.000079169 0.000258264 0.000017796 20 1 -0.000239813 -0.000075408 -0.000106530 21 6 0.000495160 -0.000032792 0.000502663 22 1 -0.000014715 -0.000078098 0.000067146 23 1 0.000101872 0.000009631 0.000023736 24 1 -0.000025014 0.000068337 0.000000452 25 6 0.000390231 -0.000130042 0.000161883 26 1 0.000020102 -0.000049532 0.000006682 27 1 0.000023803 0.000003846 0.000010310 28 6 0.000102801 0.000110572 0.000064939 29 1 0.000001275 0.000007362 0.000006359 30 1 0.000000863 0.000005810 0.000008559 31 6 0.000095173 0.000137856 -0.000043388 32 1 0.000006257 0.000013045 -0.000003300 33 6 0.000133330 0.000171069 -0.000030848 34 6 0.000113311 0.000029459 0.000002173 35 1 0.000017969 -0.000017067 -0.000008055 36 1 0.000010912 0.000014520 -0.000003599 37 1 -0.000007591 -0.000005211 0.000013232 38 6 0.000060645 0.000035460 -0.000016662 39 1 0.000003617 0.000000718 -0.000000156 40 7 -0.000931378 -0.001101435 0.000217437 41 1 -0.000239113 -0.000086665 0.000098064 42 1 -0.000119924 -0.000112142 -0.000087729 43 1 -0.000119196 -0.000005335 -0.000003242 44 1 0.000010858 0.000646956 -0.000090620 45 1 0.000009167 -0.000000542 0.000001000 46 6 -0.000008724 0.000024241 -0.000001884 47 1 -0.000002873 0.000004623 -0.000000094 48 1 -0.000000832 0.000002867 -0.000000022 49 6 -0.000019001 -0.000009752 0.000001594 50 6 -0.000009229 -0.000019939 0.000005100 51 1 -0.000000167 -0.000001180 0.000001275 52 1 -0.000000961 -0.000001656 0.000000577 53 1 -0.000000611 -0.000000206 0.000000790 54 6 -0.000023853 -0.000012507 0.000001545 55 1 -0.000001821 0.000000209 0.000000577 56 6 -0.000020619 -0.000006673 0.000004167 57 1 -0.000001899 -0.000000774 0.000000790 58 1 -0.000001508 0.000000897 0.000000921 59 17 0.000054276 -0.000035536 -0.000003423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109395 RMS 0.000314510 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 = 0.15000 NET REACTION COORDINATE UP TO THIS POINT = 1.80067 # 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 -4.927782 -0.458443 -0.356074 2 6 0 -2.036227 1.070271 -0.029190 3 6 0 -1.899789 0.010152 0.783436 4 6 0 -1.768434 -1.375129 0.201398 5 6 0 -3.107720 -2.161483 0.203952 6 6 0 -4.079558 -1.460270 -0.702377 7 1 0 -2.007384 0.874660 -1.102583 8 1 0 -1.403875 -1.318984 -0.829028 9 1 0 -1.031696 -1.956764 0.767183 10 1 0 -2.904101 -3.180421 -0.148201 11 1 0 -3.482645 -2.246362 1.228647 12 1 0 -3.849855 -1.544850 -1.768198 13 6 0 -5.535859 0.421821 -1.406751 14 1 0 -5.370885 0.045597 -2.418449 15 1 0 -6.607218 0.580913 -1.248722 16 1 0 -5.066297 1.410061 -1.343343 17 6 0 -5.293455 -0.106843 1.054073 18 1 0 -5.041566 0.941111 1.245253 19 1 0 -6.376983 -0.190797 1.203277 20 1 0 -4.786323 -0.711479 1.804233 21 6 0 -1.858963 0.078866 2.284669 22 1 0 -0.839941 -0.101424 2.645694 23 1 0 -2.186013 1.040135 2.681128 24 1 0 -2.484899 -0.696376 2.741211 25 6 0 -2.174441 2.518444 0.326029 26 1 0 -3.156729 2.883311 -0.007152 27 1 0 -2.145466 2.670302 1.407721 28 6 0 -1.102482 3.392508 -0.359003 29 1 0 -1.202573 3.288165 -1.444902 30 1 0 -1.321153 4.441805 -0.123357 31 6 0 1.163941 2.536966 -0.843442 32 1 0 0.780140 2.366005 -1.850498 33 6 0 0.313495 3.065744 0.049523 34 6 0 0.661876 3.389883 1.475027 35 1 0 0.037620 2.825736 2.176738 36 1 0 1.701818 3.175149 1.719087 37 1 0 0.483137 4.451439 1.680727 38 6 0 2.589652 2.120900 -0.647320 39 1 0 2.961008 2.401633 0.341490 40 7 0 -6.048794 -3.556773 -0.802005 41 1 0 -5.582880 -4.223615 -1.416809 42 1 0 -6.160943 -3.977265 0.120175 43 1 0 -6.968527 -3.337300 -1.184253 44 1 0 -5.449888 -2.645118 -0.729271 45 1 0 3.215177 2.649466 -1.376935 46 6 0 2.764165 0.601477 -0.835408 47 1 0 2.115990 0.084129 -0.121118 48 1 0 2.406760 0.332159 -1.839374 49 6 0 4.182398 0.113916 -0.678233 50 6 0 5.162553 0.609694 -1.703351 51 1 0 5.395424 1.668887 -1.549673 52 1 0 6.104358 0.061136 -1.696934 53 1 0 4.735646 0.523306 -2.707960 54 6 0 4.487711 -0.714702 0.333555 55 1 0 3.689060 -1.021077 1.006277 56 6 0 5.819365 -1.291146 0.647995 57 1 0 6.080935 -1.148676 1.697104 58 1 0 6.622241 -0.895758 0.030073 59 17 0 5.827495 -3.092439 0.402140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2854739 0.0906622 0.0753002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.2882490437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000183 -0.000075 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95784606 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 0.11433069D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824896 -0.000301004 -0.000484332 2 6 0.000951902 -0.000075583 0.000362142 3 6 0.000921185 0.000023274 0.000458993 4 6 0.000716538 0.000015830 0.000434057 5 6 0.000304469 0.000769936 -0.000350683 6 6 0.000370916 0.000866999 -0.000406368 7 1 0.000084085 -0.000011587 0.000032082 8 1 0.000093161 -0.000009444 0.000055993 9 1 -0.000011882 -0.000028248 0.000052313 10 1 0.000001589 0.000051688 -0.000031381 11 1 -0.000006524 0.000058231 -0.000033184 12 1 -0.000025233 0.000025475 0.000000750 13 6 -0.001997817 -0.000867286 -0.000475927 14 1 -0.000067146 0.000002371 -0.000008517 15 1 -0.000088478 -0.000249245 -0.000095354 16 1 -0.000344225 -0.000074551 0.000002824 17 6 -0.000712166 0.000072318 -0.000260827 18 1 0.000107907 -0.000389282 -0.000019357 19 1 0.000230094 0.000229817 -0.000082152 20 1 -0.000255187 -0.000081569 -0.000102923 21 6 0.000484587 -0.000028707 0.000490037 22 1 -0.000016442 -0.000077930 0.000056373 23 1 0.000106235 0.000008642 0.000022529 24 1 -0.000025052 0.000071765 0.000005392 25 6 0.000389869 -0.000095257 0.000159078 26 1 0.000024276 -0.000041676 0.000008096 27 1 0.000022697 0.000005808 0.000009943 28 6 0.000120238 0.000124533 0.000065957 29 1 0.000003051 0.000009489 0.000005488 30 1 0.000002172 0.000007110 0.000008479 31 6 0.000106743 0.000145710 -0.000041776 32 1 0.000007448 0.000014465 -0.000003436 33 6 0.000147105 0.000177760 -0.000025993 34 6 0.000130304 0.000036973 0.000007694 35 1 0.000021928 -0.000015548 -0.000007014 36 1 0.000013466 0.000016713 -0.000004167 37 1 -0.000006705 -0.000004360 0.000013535 38 6 0.000071076 0.000040534 -0.000021041 39 1 0.000005142 0.000001402 -0.000001009 40 7 -0.001270113 0.000200746 -0.000166401 41 1 0.000165814 -0.000062765 -0.000119444 42 1 0.000148930 0.000181954 0.000227823 43 1 -0.000156654 -0.000162095 0.000000832 44 1 0.000086135 -0.000531641 0.000252509 45 1 0.000009618 -0.000000442 -0.000000633 46 6 -0.000006033 0.000028267 -0.000001778 47 1 -0.000002137 0.000005095 0.000000150 48 1 -0.000001081 0.000002490 -0.000000107 49 6 -0.000018802 -0.000010176 0.000000805 50 6 -0.000008338 -0.000019687 0.000005331 51 1 0.000000423 -0.000002144 0.000000962 52 1 -0.000001149 -0.000002831 0.000000019 53 1 -0.000000759 -0.000000454 0.000000204 54 6 -0.000024836 -0.000014390 0.000000661 55 1 -0.000001939 -0.000000245 0.000000300 56 6 -0.000022111 -0.000006939 0.000005026 57 1 -0.000002338 -0.000000993 0.000000474 58 1 -0.000001667 0.000000216 0.000000933 59 17 0.000050607 -0.000029533 -0.000003979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997817 RMS 0.000290249 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 = 0.15068 NET REACTION COORDINATE UP TO THIS POINT = 1.95135 # 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 -4.931879 -0.459804 -0.358397 2 6 0 -2.031255 1.069934 -0.027268 3 6 0 -1.895009 0.010297 0.785888 4 6 0 -1.764631 -1.374877 0.203632 5 6 0 -3.105847 -2.157578 0.202446 6 6 0 -4.077434 -1.456374 -0.704034 7 1 0 -2.001016 0.873829 -1.100513 8 1 0 -1.396793 -1.319210 -0.825642 9 1 0 -1.031349 -1.958887 0.771438 10 1 0 -2.903491 -3.176711 -0.150086 11 1 0 -3.482142 -2.242484 1.226669 12 1 0 -3.848996 -1.541990 -1.770018 13 6 0 -5.546125 0.416577 -1.409132 14 1 0 -5.374938 0.043753 -2.421063 15 1 0 -6.619687 0.563686 -1.253498 16 1 0 -5.088017 1.410070 -1.342982 17 6 0 -5.296557 -0.107697 1.051965 18 1 0 -5.031687 0.935898 1.246699 19 1 0 -6.380753 -0.178590 1.198692 20 1 0 -4.798519 -0.720681 1.801535 21 6 0 -1.856394 0.078787 2.287159 22 1 0 -0.839111 -0.107443 2.650113 23 1 0 -2.178601 1.041952 2.683010 24 1 0 -2.487816 -0.692749 2.742531 25 6 0 -2.172315 2.517992 0.326892 26 1 0 -3.155285 2.880555 -0.006733 27 1 0 -2.143796 2.670750 1.408479 28 6 0 -1.101785 3.393201 -0.358664 29 1 0 -1.202323 3.288866 -1.444521 30 1 0 -1.320986 4.442320 -0.122737 31 6 0 1.164554 2.537772 -0.843690 32 1 0 0.780709 2.367098 -1.850777 33 6 0 0.314336 3.066720 0.049369 34 6 0 0.662648 3.390117 1.475041 35 1 0 0.039236 2.824557 2.176367 36 1 0 1.702897 3.176435 1.718724 37 1 0 0.482649 4.451271 1.681694 38 6 0 2.590073 2.121134 -0.647473 39 1 0 2.961438 2.401770 0.341360 40 7 0 -6.053695 -3.557337 -0.802575 41 1 0 -5.585463 -4.225748 -1.414427 42 1 0 -6.158095 -3.971325 0.124097 43 1 0 -6.976558 -3.345837 -1.182378 44 1 0 -5.453688 -2.649326 -0.727640 45 1 0 3.215878 2.649425 -1.377047 46 6 0 2.764146 0.601638 -0.835432 47 1 0 2.115853 0.084513 -0.121089 48 1 0 2.406684 0.332326 -1.839379 49 6 0 4.182308 0.113862 -0.678243 50 6 0 5.162515 0.609575 -1.703346 51 1 0 5.395495 1.668737 -1.549635 52 1 0 6.104261 0.060914 -1.696960 53 1 0 4.735589 0.523266 -2.707955 54 6 0 4.487586 -0.714769 0.333549 55 1 0 3.688929 -1.021098 1.006284 56 6 0 5.819258 -1.291166 0.648017 57 1 0 6.080775 -1.148705 1.697139 58 1 0 6.622132 -0.895709 0.030139 59 17 0 5.827608 -3.092473 0.402141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2854414 0.0906173 0.0752742 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.9463376065 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000145 -0.000118 0.000055 Rot= 1.000000 0.000012 -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) = -1298.95801250 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11523751D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631767 -0.000261155 -0.000406217 2 6 0.000901752 -0.000060757 0.000373401 3 6 0.000839810 0.000066093 0.000431061 4 6 0.000659768 0.000049026 0.000380739 5 6 0.000205866 0.000577654 -0.000253896 6 6 0.000193649 0.000755234 -0.000491186 7 1 0.000068452 -0.000009003 0.000025267 8 1 0.000074217 -0.000001620 0.000042828 9 1 -0.000006615 -0.000019678 0.000035388 10 1 0.000015496 0.000034054 -0.000011087 11 1 0.000011325 0.000041220 -0.000009461 12 1 0.000011789 0.000031226 0.000019373 13 6 -0.001969167 -0.000925334 -0.000426122 14 1 -0.000050705 0.000011165 -0.000002397 15 1 -0.000026573 -0.000246339 -0.000104110 16 1 -0.000319440 -0.000147659 0.000007130 17 6 -0.000589771 -0.000273436 -0.000339060 18 1 0.000192132 -0.000053442 0.000023232 19 1 -0.000080116 0.000200789 -0.000014411 20 1 -0.000197478 -0.000056239 -0.000094079 21 6 0.000467047 -0.000028714 0.000479338 22 1 -0.000027249 -0.000076592 0.000043699 23 1 0.000108394 -0.000000366 0.000017269 24 1 -0.000020145 0.000081129 0.000002183 25 6 0.000390521 -0.000066921 0.000159915 26 1 0.000021253 -0.000032268 0.000008114 27 1 0.000021531 0.000007042 0.000009394 28 6 0.000134185 0.000136038 0.000071300 29 1 0.000004093 0.000009153 0.000005468 30 1 0.000004675 0.000007829 0.000007942 31 6 0.000119094 0.000155746 -0.000040409 32 1 0.000007424 0.000014320 -0.000002781 33 6 0.000161010 0.000184306 -0.000021674 34 6 0.000152189 0.000045675 0.000011337 35 1 0.000023810 -0.000015227 -0.000006436 36 1 0.000013897 0.000018436 -0.000004760 37 1 -0.000006669 -0.000004845 0.000012834 38 6 0.000083004 0.000046005 -0.000026823 39 1 0.000006261 0.000001972 -0.000001441 40 7 -0.000521426 -0.000796592 0.001193315 41 1 -0.000021964 0.000035697 0.000021905 42 1 -0.000289056 -0.000239576 -0.000394314 43 1 0.000285917 0.000375886 0.000118930 44 1 -0.000389205 0.000478681 -0.000855977 45 1 0.000009620 -0.000000478 -0.000001352 46 6 -0.000003612 0.000032008 -0.000001237 47 1 -0.000001826 0.000005723 0.000000342 48 1 -0.000001021 0.000002637 0.000000261 49 6 -0.000018347 -0.000010747 -0.000000228 50 6 -0.000006884 -0.000023482 0.000003692 51 1 0.000001181 -0.000001839 0.000001122 52 1 -0.000001081 -0.000003025 -0.000000329 53 1 -0.000000797 0.000000179 0.000000469 54 6 -0.000026251 -0.000015145 -0.000000160 55 1 -0.000001805 -0.000000035 0.000000042 56 6 -0.000023876 -0.000006785 0.000005552 57 1 -0.000002194 -0.000000732 0.000000756 58 1 -0.000001392 0.000000690 0.000001049 59 17 0.000047069 -0.000027581 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969167 RMS 0.000291040 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 = 0.15043 NET REACTION COORDINATE UP TO THIS POINT = 2.10178 # 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 -4.935597 -0.460968 -0.360803 2 6 0 -2.026697 1.069789 -0.025425 3 6 0 -1.890963 0.010500 0.788081 4 6 0 -1.761967 -1.374755 0.205435 5 6 0 -3.105341 -2.154541 0.200522 6 6 0 -4.075708 -1.452303 -0.707064 7 1 0 -1.994934 0.873289 -1.098536 8 1 0 -1.390647 -1.319362 -0.822611 9 1 0 -1.031924 -1.961030 0.775095 10 1 0 -2.903715 -3.173794 -0.152104 11 1 0 -3.483049 -2.239219 1.224232 12 1 0 -3.845272 -1.535703 -1.772446 13 6 0 -5.556014 0.411435 -1.411508 14 1 0 -5.378015 0.042385 -2.423732 15 1 0 -6.631983 0.545222 -1.258954 16 1 0 -5.110438 1.410297 -1.342319 17 6 0 -5.299635 -0.108794 1.049825 18 1 0 -5.019298 0.930682 1.248286 19 1 0 -6.385396 -0.164236 1.194142 20 1 0 -4.811546 -0.730953 1.798614 21 6 0 -1.854024 0.078668 2.289408 22 1 0 -0.838587 -0.114665 2.653994 23 1 0 -2.170037 1.044073 2.684869 24 1 0 -2.491576 -0.688424 2.743876 25 6 0 -2.170211 2.517758 0.327787 26 1 0 -3.153804 2.878227 -0.006156 27 1 0 -2.141999 2.671327 1.409283 28 6 0 -1.100991 3.393993 -0.358232 29 1 0 -1.201930 3.289741 -1.444056 30 1 0 -1.320600 4.442956 -0.121985 31 6 0 1.165252 2.538639 -0.843843 32 1 0 0.781395 2.368375 -1.850992 33 6 0 0.315253 3.067709 0.049331 34 6 0 0.663537 3.390346 1.475168 35 1 0 0.041234 2.823122 2.176133 36 1 0 1.704191 3.178003 1.718332 37 1 0 0.482028 4.451033 1.682892 38 6 0 2.590579 2.121405 -0.647568 39 1 0 2.962006 2.401932 0.341275 40 7 0 -6.055615 -3.558815 -0.799491 41 1 0 -5.589160 -4.224461 -1.415726 42 1 0 -6.167264 -3.979213 0.122335 43 1 0 -6.974617 -3.336752 -1.180968 44 1 0 -5.460036 -2.647517 -0.736026 45 1 0 3.216672 2.649402 -1.377115 46 6 0 2.764164 0.601835 -0.835416 47 1 0 2.115735 0.084959 -0.121024 48 1 0 2.406630 0.332564 -1.839349 49 6 0 4.182241 0.113807 -0.678224 50 6 0 5.162523 0.609464 -1.703288 51 1 0 5.395674 1.668573 -1.549485 52 1 0 6.104177 0.060643 -1.696968 53 1 0 4.735569 0.523314 -2.707899 54 6 0 4.487456 -0.714874 0.333550 55 1 0 3.688775 -1.021164 1.006275 56 6 0 5.819132 -1.291251 0.648048 57 1 0 6.080574 -1.148836 1.697196 58 1 0 6.622020 -0.895705 0.030247 59 17 0 5.827670 -3.092562 0.402087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853999 0.0905784 0.0752503 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.6218592061 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000169 -0.000034 -0.000057 Rot= 1.000000 -0.000016 0.000007 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) = -1298.95815122 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 0.11607343D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832630 -0.000152796 -0.000535572 2 6 0.000865216 -0.000019188 0.000345677 3 6 0.000739664 -0.000016530 0.000441320 4 6 0.000487853 0.000005153 0.000381737 5 6 0.000274726 0.000719412 -0.000391029 6 6 0.000400552 0.000538516 -0.000105161 7 1 0.000035414 -0.000002591 0.000012289 8 1 0.000022143 -0.000010398 0.000027390 9 1 -0.000021054 -0.000013118 0.000022681 10 1 -0.000023622 0.000019047 -0.000032336 11 1 -0.000040623 0.000027316 -0.000042257 12 1 -0.000015900 -0.000026858 -0.000186239 13 6 -0.002029996 -0.000932711 -0.000473993 14 1 -0.000017586 0.000045619 0.000039813 15 1 0.000088727 -0.000203622 -0.000098645 16 1 -0.000286944 -0.000120326 0.000017383 17 6 -0.000721583 -0.000091531 -0.000261571 18 1 0.000076142 -0.000370778 -0.000035554 19 1 0.000240414 0.000177908 -0.000041789 20 1 -0.000238587 0.000003357 -0.000121659 21 6 0.000459132 -0.000037549 0.000486047 22 1 -0.000058707 -0.000071828 0.000008201 23 1 0.000104352 -0.000019789 0.000001384 24 1 -0.000016752 0.000095465 -0.000011656 25 6 0.000411605 -0.000047777 0.000175591 26 1 0.000009515 -0.000016309 0.000005856 27 1 0.000013902 0.000005368 0.000005792 28 6 0.000153229 0.000154580 0.000073217 29 1 0.000003028 0.000007370 0.000003646 30 1 0.000004027 0.000004516 0.000005865 31 6 0.000134384 0.000169411 -0.000042457 32 1 0.000005173 0.000010169 -0.000001788 33 6 0.000177372 0.000192382 -0.000016289 34 6 0.000179891 0.000051530 0.000014395 35 1 0.000023291 -0.000014333 -0.000003531 36 1 0.000009753 0.000018859 -0.000005824 37 1 -0.000009713 -0.000007386 0.000010648 38 6 0.000097372 0.000054006 -0.000033447 39 1 0.000004937 0.000001515 -0.000001410 40 7 -0.000796804 0.000726553 -0.001581484 41 1 -0.000218888 -0.000147134 0.000040855 42 1 0.000407454 0.000411506 0.000650808 43 1 -0.000651092 -0.000588900 -0.000183359 44 1 0.000586809 -0.000479727 0.001432448 45 1 0.000005610 -0.000000721 -0.000001085 46 6 -0.000001846 0.000037498 -0.000001255 47 1 -0.000001285 0.000003740 0.000001168 48 1 -0.000000892 0.000001736 0.000000465 49 6 -0.000017361 -0.000011214 -0.000000752 50 6 -0.000005540 -0.000027494 0.000001994 51 1 0.000001847 -0.000001828 0.000001486 52 1 -0.000001338 -0.000002883 -0.000000724 53 1 -0.000000683 0.000000783 0.000000412 54 6 -0.000028365 -0.000014965 -0.000000996 55 1 -0.000001490 -0.000000180 0.000000225 56 6 -0.000025468 -0.000007835 0.000006847 57 1 -0.000001967 -0.000000870 0.000000571 58 1 -0.000001164 0.000000249 0.000001090 59 17 0.000044345 -0.000024395 -0.000005439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029996 RMS 0.000330768 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 = 0.14880 NET REACTION COORDINATE UP TO THIS POINT = 2.25058 # 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 -4.939214 -0.462370 -0.362679 2 6 0 -2.022529 1.069596 -0.023661 3 6 0 -1.887251 0.010582 0.790283 4 6 0 -1.759123 -1.374514 0.207387 5 6 0 -3.103531 -2.151381 0.199603 6 6 0 -4.074132 -1.449880 -0.707586 7 1 0 -1.989584 0.872695 -1.096656 8 1 0 -1.385471 -1.319493 -0.819801 9 1 0 -1.031791 -1.962701 0.778488 10 1 0 -2.903411 -3.170753 -0.153712 11 1 0 -3.482774 -2.236239 1.222749 12 1 0 -3.846114 -1.535617 -1.773812 13 6 0 -5.565420 0.405825 -1.413609 14 1 0 -5.379791 0.041170 -2.426074 15 1 0 -6.643565 0.526081 -1.264560 16 1 0 -5.132937 1.410180 -1.340499 17 6 0 -5.302647 -0.109868 1.048014 18 1 0 -5.006545 0.924656 1.250276 19 1 0 -6.389410 -0.149375 1.189810 20 1 0 -4.825259 -0.741350 1.796081 21 6 0 -1.851732 0.078573 2.291609 22 1 0 -0.838315 -0.122855 2.657502 23 1 0 -2.160502 1.046530 2.686589 24 1 0 -2.496105 -0.683319 2.745342 25 6 0 -2.168174 2.517512 0.328637 26 1 0 -3.152366 2.876076 -0.005556 27 1 0 -2.140198 2.671908 1.410032 28 6 0 -1.100208 3.394697 -0.357956 29 1 0 -1.201586 3.290480 -1.443734 30 1 0 -1.320243 4.443500 -0.121417 31 6 0 1.165934 2.539450 -0.844169 32 1 0 0.782015 2.369503 -1.851343 33 6 0 0.316176 3.068666 0.049130 34 6 0 0.664494 3.390663 1.475095 35 1 0 0.043592 2.821570 2.175801 36 1 0 1.705644 3.179996 1.717620 37 1 0 0.481144 4.450809 1.683929 38 6 0 2.591080 2.121661 -0.647863 39 1 0 2.962605 2.402154 0.340955 40 7 0 -6.059198 -3.557378 -0.801655 41 1 0 -5.595637 -4.228749 -1.413451 42 1 0 -6.162820 -3.970007 0.125892 43 1 0 -6.983287 -3.345708 -1.179076 44 1 0 -5.459661 -2.650114 -0.727297 45 1 0 3.217415 2.649310 -1.377451 46 6 0 2.764170 0.601998 -0.835474 47 1 0 2.115647 0.085426 -0.120947 48 1 0 2.406525 0.332674 -1.839351 49 6 0 4.182172 0.113742 -0.678288 50 6 0 5.162492 0.609281 -1.703374 51 1 0 5.395871 1.668328 -1.549496 52 1 0 6.104035 0.060268 -1.697139 53 1 0 4.735470 0.523291 -2.707967 54 6 0 4.487362 -0.714901 0.333526 55 1 0 3.688684 -1.021128 1.006284 56 6 0 5.819065 -1.291208 0.648069 57 1 0 6.080439 -1.148769 1.697229 58 1 0 6.621949 -0.895598 0.030308 59 17 0 5.827830 -3.092528 0.402153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853854 0.0905365 0.0752272 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.3323676377 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000141 -0.000123 0.000086 Rot= 1.000000 0.000018 -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) = -1298.95829640 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11641467D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589207 -0.000385411 -0.000372643 2 6 0.000829819 -0.000047761 0.000372632 3 6 0.000707119 0.000108084 0.000393323 4 6 0.000550345 0.000061321 0.000345688 5 6 0.000063183 0.000405657 -0.000189385 6 6 0.000020858 0.000699412 -0.000668794 7 1 0.000018494 -0.000001897 0.000012929 8 1 0.000026734 0.000004415 0.000009871 9 1 0.000007128 -0.000002656 0.000010240 10 1 0.000042732 0.000005108 0.000022024 11 1 0.000046991 0.000006345 0.000038412 12 1 0.000000018 0.000026109 0.000176728 13 6 -0.002013147 -0.001050030 -0.000476718 14 1 0.000006804 0.000056709 0.000066185 15 1 0.000109618 -0.000184569 -0.000098195 16 1 -0.000234748 -0.000184883 0.000022542 17 6 -0.000703308 0.000056276 -0.000181893 18 1 0.000020789 -0.000411374 0.000005272 19 1 0.000317804 0.000140277 -0.000065512 20 1 -0.000231492 0.000043045 -0.000121075 21 6 0.000442709 -0.000047952 0.000481846 22 1 -0.000077378 -0.000065562 0.000000556 23 1 0.000100173 -0.000038151 -0.000008642 24 1 -0.000008697 0.000107002 -0.000017668 25 6 0.000406843 -0.000025356 0.000174833 26 1 0.000008694 -0.000007164 0.000007493 27 1 0.000010334 0.000003114 0.000004515 28 6 0.000163075 0.000156693 0.000088122 29 1 0.000001528 0.000003876 0.000000936 30 1 0.000003359 0.000003270 0.000003169 31 6 0.000147761 0.000181270 -0.000040006 32 1 0.000003110 0.000006544 -0.000002237 33 6 0.000189792 0.000198375 -0.000013861 34 6 0.000202320 0.000052543 0.000022742 35 1 0.000023087 -0.000012138 -0.000005964 36 1 0.000007640 0.000020052 -0.000007765 37 1 -0.000011531 -0.000008132 0.000006780 38 6 0.000109765 0.000059676 -0.000036393 39 1 0.000003522 0.000001491 -0.000002502 40 7 -0.001014469 -0.000574530 0.001633979 41 1 0.000385663 0.000123085 -0.000117543 42 1 -0.000234385 -0.000226004 -0.000443621 43 1 0.000464677 0.000501195 0.000173021 44 1 -0.000289088 0.000289467 -0.001202614 45 1 0.000004377 -0.000000747 -0.000003265 46 6 0.000001940 0.000042385 0.000000314 47 1 -0.000000723 0.000003545 0.000000055 48 1 -0.000001422 0.000000369 -0.000000020 49 6 -0.000017934 -0.000011509 -0.000002055 50 6 -0.000000890 -0.000029313 0.000004216 51 1 0.000001754 -0.000002033 0.000000368 52 1 -0.000001510 -0.000003600 -0.000002108 53 1 -0.000001572 0.000001105 -0.000000622 54 6 -0.000029088 -0.000016545 -0.000000876 55 1 -0.000000705 0.000000988 -0.000000116 56 6 -0.000028747 -0.000007469 0.000009580 57 1 -0.000001193 0.000000883 0.000000527 58 1 -0.000000422 0.000001118 0.000000527 59 17 0.000041099 -0.000026022 -0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013147 RMS 0.000316334 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 = 0.14532 NET REACTION COORDINATE UP TO THIS POINT = 2.39590 # 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 -4.943395 -0.464058 -0.365384 2 6 0 -2.017858 1.069690 -0.021623 3 6 0 -1.883235 0.010915 0.792522 4 6 0 -1.756763 -1.374177 0.208926 5 6 0 -3.103156 -2.148531 0.197889 6 6 0 -4.072882 -1.446504 -0.710672 7 1 0 -1.984614 0.872456 -1.094563 8 1 0 -1.380953 -1.319044 -0.817486 9 1 0 -1.031842 -1.964509 0.780861 10 1 0 -2.903168 -3.168082 -0.155125 11 1 0 -3.483377 -2.233267 1.220739 12 1 0 -3.843071 -1.530683 -1.776093 13 6 0 -5.575866 0.399666 -1.416346 14 1 0 -5.382459 0.039640 -2.429022 15 1 0 -6.655605 0.507942 -1.270689 16 1 0 -5.154748 1.408472 -1.339282 17 6 0 -5.305936 -0.111134 1.045584 18 1 0 -4.999643 0.918715 1.251174 19 1 0 -6.392194 -0.140254 1.185371 20 1 0 -4.836713 -0.748865 1.793080 21 6 0 -1.849223 0.078354 2.293889 22 1 0 -0.838016 -0.131363 2.661229 23 1 0 -2.150779 1.048766 2.688384 24 1 0 -2.500663 -0.678230 2.746570 25 6 0 -2.165689 2.517547 0.329784 26 1 0 -3.150496 2.874197 -0.004667 27 1 0 -2.138091 2.672687 1.411087 28 6 0 -1.099070 3.395722 -0.357360 29 1 0 -1.200953 3.291403 -1.443094 30 1 0 -1.319588 4.444374 -0.120659 31 6 0 1.166926 2.540606 -0.844310 32 1 0 0.782850 2.370912 -1.851472 33 6 0 0.317460 3.069936 0.049171 34 6 0 0.665764 3.391019 1.475325 35 1 0 0.046227 2.819877 2.175581 36 1 0 1.707410 3.182095 1.717192 37 1 0 0.480391 4.450566 1.685390 38 6 0 2.591833 2.122083 -0.647998 39 1 0 2.963454 2.402465 0.340809 40 7 0 -6.061952 -3.557946 -0.798690 41 1 0 -5.594707 -4.225334 -1.412968 42 1 0 -6.166547 -3.973326 0.126739 43 1 0 -6.984101 -3.342385 -1.177162 44 1 0 -5.463690 -2.648778 -0.735023 45 1 0 3.218438 2.649336 -1.377636 46 6 0 2.764255 0.602316 -0.835436 47 1 0 2.115573 0.086057 -0.120831 48 1 0 2.406492 0.332999 -1.839278 49 6 0 4.182129 0.113700 -0.678251 50 6 0 5.162557 0.609157 -1.703281 51 1 0 5.396211 1.668119 -1.549259 52 1 0 6.103951 0.059886 -1.697205 53 1 0 4.735460 0.523446 -2.707872 54 6 0 4.487205 -0.715021 0.333536 55 1 0 3.688497 -1.021158 1.006295 56 6 0 5.818901 -1.291320 0.648122 57 1 0 6.080202 -1.148928 1.697308 58 1 0 6.621804 -0.895595 0.030454 59 17 0 5.827882 -3.092637 0.402053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853353 0.0904932 0.0751998 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.9986093731 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000118 -0.000051 -0.000033 Rot= 1.000000 -0.000010 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) = -1298.95844138 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11676867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581187 -0.000355042 -0.000450880 2 6 0.000703473 0.000038275 0.000298296 3 6 0.000600305 -0.000036237 0.000388971 4 6 0.000335356 0.000039926 0.000270056 5 6 0.000217245 0.000571954 -0.000250967 6 6 0.000166486 0.000467119 -0.000064280 7 1 0.000039421 0.000000628 0.000022932 8 1 0.000020360 0.000000581 0.000012538 9 1 -0.000018346 -0.000010093 0.000012374 10 1 -0.000020900 0.000013103 -0.000023134 11 1 -0.000033410 0.000021858 -0.000038352 12 1 -0.000006760 -0.000025803 -0.000150805 13 6 -0.001666862 -0.000923966 -0.000480091 14 1 -0.000048403 0.000041559 0.000076176 15 1 0.000016539 -0.000194956 -0.000074026 16 1 -0.000258632 -0.000108688 -0.000017862 17 6 -0.000539158 -0.000579151 -0.000486234 18 1 0.000221313 0.000229818 0.000027091 19 1 -0.000324378 0.000136650 0.000025659 20 1 -0.000049124 -0.000112812 -0.000001674 21 6 0.000407515 -0.000059105 0.000442035 22 1 -0.000086772 -0.000059930 -0.000000960 23 1 0.000105573 -0.000036969 0.000002495 24 1 0.000015342 0.000116214 -0.000027925 25 6 0.000392640 -0.000003812 0.000191661 26 1 0.000016279 -0.000012563 0.000010413 27 1 0.000017740 0.000007192 0.000008215 28 6 0.000175713 0.000152798 0.000073244 29 1 0.000006355 0.000008698 0.000006955 30 1 0.000006422 0.000006393 0.000007404 31 6 0.000152260 0.000175600 -0.000042683 32 1 0.000007765 0.000013501 -0.000000270 33 6 0.000200794 0.000197379 -0.000009578 34 6 0.000208793 0.000070839 0.000017439 35 1 0.000029232 -0.000011489 -0.000004001 36 1 0.000011716 0.000020960 -0.000003929 37 1 -0.000005465 -0.000009583 0.000012976 38 6 0.000116239 0.000063975 -0.000047403 39 1 0.000008611 0.000003306 -0.000001404 40 7 0.000185126 0.000402630 -0.000610202 41 1 -0.000409466 -0.000047128 0.000166841 42 1 0.000103641 0.000153403 0.000188113 43 1 -0.000145349 -0.000120546 -0.000050581 44 1 -0.000267676 -0.000204168 0.000575723 45 1 0.000007904 -0.000000209 -0.000001450 46 6 0.000004671 0.000044400 -0.000001215 47 1 -0.000000634 0.000005825 0.000001856 48 1 -0.000000502 0.000003182 0.000001313 49 6 -0.000013676 -0.000011283 -0.000002650 50 6 -0.000002903 -0.000034539 -0.000004247 51 1 0.000003484 -0.000002031 0.000002564 52 1 -0.000001433 -0.000003763 -0.000000464 53 1 -0.000000320 0.000001426 0.000001507 54 6 -0.000028069 -0.000012944 -0.000000422 55 1 -0.000002292 -0.000000772 0.000000183 56 6 -0.000025732 -0.000007886 0.000006104 57 1 -0.000002793 -0.000002443 0.000000744 58 1 -0.000001963 -0.000000608 0.000001499 59 17 0.000037889 -0.000020673 -0.000005686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666862 RMS 0.000237195 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 = 0.14666 NET REACTION COORDINATE UP TO THIS POINT = 2.54257 # 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 -4.948073 -0.466473 -0.367761 2 6 0 -2.013339 1.069751 -0.019455 3 6 0 -1.879403 0.011097 0.794888 4 6 0 -1.754476 -1.373790 0.210498 5 6 0 -3.102136 -2.145442 0.196815 6 6 0 -4.071248 -1.443249 -0.711830 7 1 0 -1.979613 0.872232 -1.092315 8 1 0 -1.377146 -1.318452 -0.815346 9 1 0 -1.031737 -1.966239 0.782902 10 1 0 -2.903395 -3.165164 -0.156676 11 1 0 -3.483633 -2.230371 1.219194 12 1 0 -3.843443 -1.530010 -1.777795 13 6 0 -5.586363 0.392978 -1.419031 14 1 0 -5.387367 0.036387 -2.431486 15 1 0 -6.667087 0.490742 -1.275760 16 1 0 -5.175500 1.405507 -1.340140 17 6 0 -5.310003 -0.112998 1.043351 18 1 0 -4.986858 0.912885 1.251883 19 1 0 -6.397950 -0.125540 1.182090 20 1 0 -4.849917 -0.759041 1.790019 21 6 0 -1.846622 0.078097 2.296272 22 1 0 -0.837478 -0.138571 2.664659 23 1 0 -2.141904 1.050449 2.690448 24 1 0 -2.503850 -0.673781 2.748019 25 6 0 -2.163122 2.517568 0.331073 26 1 0 -3.148538 2.872429 -0.003488 27 1 0 -2.135684 2.673513 1.412275 28 6 0 -1.097895 3.396685 -0.356854 29 1 0 -1.200356 3.292248 -1.442517 30 1 0 -1.318879 4.445193 -0.119968 31 6 0 1.167937 2.541756 -0.844652 32 1 0 0.783672 2.372349 -1.851781 33 6 0 0.318819 3.071239 0.049041 34 6 0 0.667194 3.391522 1.475346 35 1 0 0.049025 2.818476 2.175259 36 1 0 1.709306 3.184238 1.716597 37 1 0 0.479962 4.450485 1.686626 38 6 0 2.592605 2.122493 -0.648383 39 1 0 2.964395 2.402843 0.340376 40 7 0 -6.063494 -3.556727 -0.799013 41 1 0 -5.604160 -4.230047 -1.411540 42 1 0 -6.167519 -3.967772 0.128791 43 1 0 -6.986362 -3.339051 -1.174917 44 1 0 -5.468457 -2.650033 -0.732065 45 1 0 3.219488 2.649266 -1.378119 46 6 0 2.764271 0.602590 -0.835483 47 1 0 2.115451 0.086772 -0.120689 48 1 0 2.406330 0.333208 -1.839240 49 6 0 4.182008 0.113592 -0.678315 50 6 0 5.162514 0.608883 -1.703353 51 1 0 5.396514 1.667748 -1.549175 52 1 0 6.103741 0.059323 -1.697414 53 1 0 4.735319 0.523465 -2.707921 54 6 0 4.487005 -0.715108 0.333516 55 1 0 3.688281 -1.021149 1.006300 56 6 0 5.818716 -1.291345 0.648162 57 1 0 6.079924 -1.148968 1.697372 58 1 0 6.621629 -0.895534 0.030568 59 17 0 5.827980 -3.092664 0.402089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853046 0.0904488 0.0751742 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.6905581688 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000181 -0.000076 0.000030 Rot= 1.000000 0.000008 -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) = -1298.95856577 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 0.11712093D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725987 -0.000354864 -0.000300691 2 6 0.000628476 0.000045004 0.000294317 3 6 0.000525278 0.000031710 0.000331180 4 6 0.000329116 0.000047863 0.000216477 5 6 0.000136551 0.000433807 -0.000146965 6 6 0.000048970 0.000366035 -0.000449533 7 1 0.000042973 -0.000003341 0.000017179 8 1 0.000035946 0.000002631 0.000015044 9 1 0.000009711 -0.000013189 0.000021961 10 1 0.000000889 0.000032636 -0.000013146 11 1 -0.000003003 0.000033840 0.000002641 12 1 0.000042857 0.000065291 0.000084283 13 6 -0.001433203 -0.001058762 -0.000365339 14 1 -0.000010982 -0.000065458 -0.000131207 15 1 -0.000207473 -0.000184540 -0.000029709 16 1 -0.000171827 0.000079334 0.000026425 17 6 -0.000705136 0.000382772 -0.000080908 18 1 -0.000175655 -0.000701638 -0.000078138 19 1 0.000598397 0.000069266 -0.000109988 20 1 -0.000250732 0.000025297 -0.000097177 21 6 0.000370596 -0.000024039 0.000307058 22 1 0.000024692 -0.000086465 0.000041364 23 1 0.000085394 0.000025878 0.000017530 24 1 -0.000057785 0.000025826 0.000022033 25 6 0.000381204 0.000023392 0.000200093 26 1 0.000016636 -0.000019376 0.000013787 27 1 0.000024819 0.000007506 0.000010542 28 6 0.000184276 0.000152771 0.000090518 29 1 0.000004595 0.000007722 0.000005330 30 1 0.000006817 0.000006193 0.000006901 31 6 0.000162961 0.000180576 -0.000036441 32 1 0.000007546 0.000013367 -0.000003896 33 6 0.000209874 0.000193430 -0.000001040 34 6 0.000226807 0.000075087 0.000021239 35 1 0.000028519 -0.000013615 -0.000004658 36 1 0.000017076 0.000021834 -0.000007800 37 1 -0.000004712 -0.000002507 0.000011078 38 6 0.000127885 0.000070000 -0.000044880 39 1 0.000008803 0.000003449 -0.000004872 40 7 -0.001726746 -0.000273902 0.000845300 41 1 0.000514785 0.000081104 -0.000239431 42 1 -0.000086017 -0.000071051 -0.000085087 43 1 -0.000138746 -0.000077529 0.000038107 44 1 0.000911266 0.000487412 -0.000400760 45 1 0.000009704 -0.000001178 -0.000004845 46 6 0.000010942 0.000050491 -0.000001585 47 1 -0.000001277 0.000007069 0.000001103 48 1 -0.000001761 0.000001900 0.000000087 49 6 -0.000010922 -0.000011412 -0.000003442 50 6 0.000004895 -0.000033089 0.000000637 51 1 0.000003220 -0.000003934 0.000000791 52 1 -0.000002260 -0.000005755 -0.000002690 53 1 -0.000001422 0.000000642 -0.000000940 54 6 -0.000027854 -0.000014183 -0.000001264 55 1 -0.000001573 0.000001051 0.000000239 56 6 -0.000027365 -0.000009424 0.000009502 57 1 -0.000002383 0.000000538 0.000000763 58 1 -0.000001149 0.000001392 0.000001164 59 17 0.000033495 -0.000024866 -0.000008240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726746 RMS 0.000276647 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 = 0.14955 NET REACTION COORDINATE UP TO THIS POINT = 2.69212 # 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 -4.951653 -0.468233 -0.370083 2 6 0 -2.009316 1.070056 -0.017531 3 6 0 -1.876048 0.011359 0.796944 4 6 0 -1.752421 -1.373306 0.211799 5 6 0 -3.101204 -2.142621 0.195688 6 6 0 -4.071057 -1.442140 -0.714158 7 1 0 -1.974476 0.872303 -1.090298 8 1 0 -1.373031 -1.317942 -0.813297 9 1 0 -1.031869 -1.967645 0.785070 10 1 0 -2.903035 -3.162568 -0.157411 11 1 0 -3.484235 -2.227026 1.217564 12 1 0 -3.840620 -1.526028 -1.779508 13 6 0 -5.596159 0.386157 -1.421784 14 1 0 -5.388749 0.034190 -2.434653 15 1 0 -6.679984 0.467637 -1.282324 16 1 0 -5.200781 1.405428 -1.338341 17 6 0 -5.313188 -0.114396 1.040955 18 1 0 -4.983027 0.906405 1.252052 19 1 0 -6.399651 -0.118994 1.176982 20 1 0 -4.861416 -0.765942 1.787499 21 6 0 -1.844195 0.077795 2.298353 22 1 0 -0.837254 -0.148168 2.667957 23 1 0 -2.131137 1.052862 2.692398 24 1 0 -2.508876 -0.668339 2.749361 25 6 0 -2.160526 2.517792 0.332449 26 1 0 -3.146576 2.871003 -0.001868 27 1 0 -2.132834 2.674302 1.413571 28 6 0 -1.096569 3.397747 -0.356212 29 1 0 -1.199584 3.293308 -1.441817 30 1 0 -1.317942 4.446106 -0.119057 31 6 0 1.169135 2.543025 -0.844852 32 1 0 0.784747 2.374068 -1.852012 33 6 0 0.320324 3.072555 0.049088 34 6 0 0.668842 3.392054 1.475525 35 1 0 0.052464 2.816713 2.175147 36 1 0 1.711591 3.186856 1.715869 37 1 0 0.479380 4.450351 1.688161 38 6 0 2.593578 2.123032 -0.648667 39 1 0 2.965625 2.403352 0.339998 40 7 0 -6.067790 -3.555303 -0.797223 41 1 0 -5.599509 -4.222580 -1.411438 42 1 0 -6.168819 -3.969739 0.129114 43 1 0 -6.992291 -3.344894 -1.173856 44 1 0 -5.464128 -2.645888 -0.735159 45 1 0 3.220720 2.649271 -1.378569 46 6 0 2.764447 0.602994 -0.835466 47 1 0 2.115456 0.087642 -0.120490 48 1 0 2.406304 0.333574 -1.839144 49 6 0 4.182036 0.113574 -0.678310 50 6 0 5.162641 0.608706 -1.703333 51 1 0 5.397091 1.667437 -1.548961 52 1 0 6.103627 0.058734 -1.697628 53 1 0 4.735304 0.523664 -2.707877 54 6 0 4.486906 -0.715162 0.333527 55 1 0 3.688146 -1.021077 1.006328 56 6 0 5.818614 -1.291387 0.648236 57 1 0 6.079699 -1.149035 1.697480 58 1 0 6.621545 -0.895435 0.030756 59 17 0 5.828123 -3.092686 0.402045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2852657 0.0904009 0.0751445 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.3450442569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000074 -0.000080 -0.000017 Rot= 1.000000 -0.000007 0.000003 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95866993 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11700063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459912 -0.000256426 -0.000436651 2 6 0.000604540 -0.000005065 0.000333311 3 6 0.000467901 0.000097356 0.000269638 4 6 0.000264245 0.000089382 0.000174504 5 6 -0.000025265 0.000291060 -0.000170811 6 6 0.000194566 0.000419914 -0.000132409 7 1 0.000018752 0.000007221 0.000002913 8 1 0.000016436 0.000005208 0.000012376 9 1 -0.000020294 0.000002074 0.000001241 10 1 0.000021644 -0.000015053 0.000021692 11 1 0.000020416 0.000001991 -0.000013820 12 1 -0.000031670 -0.000046797 -0.000089907 13 6 -0.001907844 -0.000732704 -0.000412961 14 1 -0.000024585 0.000109144 0.000167273 15 1 0.000531069 -0.000150938 -0.000132986 16 1 -0.000336603 -0.000525658 -0.000031933 17 6 -0.000457653 -0.000974156 -0.000529939 18 1 0.000330439 0.000594323 0.000129233 19 1 -0.000593715 0.000104938 0.000022899 20 1 0.000026954 -0.000067277 -0.000009927 21 6 0.000365472 -0.000080779 0.000417678 22 1 -0.000131651 -0.000039231 -0.000036152 23 1 0.000103976 -0.000079391 -0.000019090 24 1 0.000031671 0.000131940 -0.000030509 25 6 0.000383377 0.000036972 0.000207682 26 1 0.000004003 0.000011391 0.000011672 27 1 0.000012807 0.000001720 0.000007512 28 6 0.000187994 0.000152714 0.000099669 29 1 0.000004021 0.000005827 0.000003109 30 1 0.000006432 0.000005035 0.000005413 31 6 0.000172386 0.000189019 -0.000038282 32 1 0.000006171 0.000009646 0.000000275 33 6 0.000216815 0.000192613 -0.000002120 34 6 0.000254345 0.000079690 0.000024351 35 1 0.000030856 -0.000008504 -0.000002098 36 1 0.000008151 0.000022400 -0.000007549 37 1 -0.000007402 -0.000010029 0.000007993 38 6 0.000140063 0.000077086 -0.000059546 39 1 0.000007912 0.000003664 -0.000001688 40 7 0.001536950 0.000871255 -0.000622899 41 1 -0.000709513 -0.000066480 0.000361208 42 1 0.000107792 0.000102628 0.000120520 43 1 0.000384209 0.000338383 0.000037094 44 1 -0.001744548 -0.000854792 0.000348819 45 1 0.000004681 0.000000108 -0.000003327 46 6 0.000014033 0.000054927 0.000001194 47 1 0.000001431 0.000004919 0.000001352 48 1 0.000000161 0.000001930 0.000001337 49 6 -0.000010950 -0.000010800 -0.000005021 50 6 0.000004987 -0.000043086 -0.000006839 51 1 0.000005506 -0.000001971 0.000001634 52 1 -0.000001048 -0.000004692 -0.000001989 53 1 -0.000000311 0.000002362 0.000001123 54 6 -0.000027590 -0.000013230 0.000000115 55 1 -0.000000687 0.000000070 -0.000000220 56 6 -0.000029433 -0.000008210 0.000010135 57 1 -0.000001449 -0.000001360 0.000000712 58 1 -0.000000362 -0.000000301 0.000001363 59 17 0.000029320 -0.000021982 -0.000008368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907844 RMS 0.000321910 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 = 0.14763 NET REACTION COORDINATE UP TO THIS POINT = 2.83975 # 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 -4.955558 -0.470318 -0.372196 2 6 0 -2.005713 1.070399 -0.015687 3 6 0 -1.873305 0.011747 0.798722 4 6 0 -1.751122 -1.372968 0.212964 5 6 0 -3.101312 -2.140439 0.194834 6 6 0 -4.069124 -1.438008 -0.715067 7 1 0 -1.970311 0.872630 -1.088420 8 1 0 -1.370055 -1.317524 -0.811509 9 1 0 -1.032398 -1.968836 0.786872 10 1 0 -2.903684 -3.160554 -0.158322 11 1 0 -3.484684 -2.224296 1.216605 12 1 0 -3.841276 -1.525774 -1.780803 13 6 0 -5.605823 0.379640 -1.424271 14 1 0 -5.390457 0.032623 -2.437124 15 1 0 -6.690454 0.447750 -1.289033 16 1 0 -5.223674 1.402788 -1.337270 17 6 0 -5.317129 -0.116199 1.039032 18 1 0 -4.973395 0.901039 1.253618 19 1 0 -6.404721 -0.107755 1.173287 20 1 0 -4.873223 -0.774269 1.784856 21 6 0 -1.842070 0.077500 2.300167 22 1 0 -0.837748 -0.159070 2.670453 23 1 0 -2.119055 1.055560 2.694107 24 1 0 -2.515042 -0.661660 2.750680 25 6 0 -2.158149 2.518130 0.333784 26 1 0 -3.144732 2.870164 -0.000057 27 1 0 -2.130028 2.675114 1.414849 28 6 0 -1.095349 3.398729 -0.355613 29 1 0 -1.198895 3.294311 -1.441165 30 1 0 -1.316893 4.447006 -0.118214 31 6 0 1.170224 2.544176 -0.845138 32 1 0 0.785715 2.375667 -1.852315 33 6 0 0.321715 3.073749 0.049041 34 6 0 0.670514 3.392575 1.475569 35 1 0 0.056502 2.814572 2.175092 36 1 0 1.714095 3.190106 1.714737 37 1 0 0.478277 4.450085 1.689649 38 6 0 2.594469 2.123486 -0.649097 39 1 0 2.966866 2.403848 0.339436 40 7 0 -6.067064 -3.554705 -0.797160 41 1 0 -5.608041 -4.227543 -1.410395 42 1 0 -6.168437 -3.965170 0.131257 43 1 0 -6.990623 -3.337179 -1.171108 44 1 0 -5.477491 -2.648184 -0.732804 45 1 0 3.221832 2.649162 -1.379226 46 6 0 2.764530 0.603300 -0.835492 47 1 0 2.115405 0.088480 -0.120271 48 1 0 2.406161 0.333805 -1.839063 49 6 0 4.181952 0.113433 -0.678385 50 6 0 5.162674 0.608333 -1.703418 51 1 0 5.397766 1.666885 -1.548764 52 1 0 6.103358 0.057826 -1.698013 53 1 0 4.735154 0.523837 -2.707923 54 6 0 4.486708 -0.715291 0.333500 55 1 0 3.687929 -1.021031 1.006351 56 6 0 5.818399 -1.291504 0.648278 57 1 0 6.079386 -1.149197 1.697554 58 1 0 6.621378 -0.895484 0.030902 59 17 0 5.828105 -3.092816 0.402041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2852242 0.0903635 0.0751217 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.0922716088 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000194 -0.000074 0.000034 Rot= 1.000000 0.000006 -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) = -1298.95877558 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 0.11673853D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797974 -0.000187043 -0.000259715 2 6 0.000567404 0.000103463 0.000261499 3 6 0.000441375 -0.000031867 0.000320961 4 6 0.000235214 0.000034177 0.000221337 5 6 0.000213507 0.000544296 -0.000112478 6 6 0.000246268 0.000094905 -0.000424314 7 1 -0.000004597 -0.000001932 0.000000332 8 1 -0.000021274 -0.000008013 0.000000836 9 1 0.000009522 -0.000003220 0.000006746 10 1 -0.000039848 0.000019868 -0.000029404 11 1 -0.000025906 -0.000003282 0.000008890 12 1 0.000047985 0.000066272 0.000041420 13 6 -0.001563998 -0.001087125 -0.000490733 14 1 -0.000022898 0.000068278 0.000111975 15 1 0.000075248 -0.000111686 -0.000075222 16 1 -0.000148813 -0.000060961 0.000002338 17 6 -0.000540721 0.000031857 -0.000271941 18 1 -0.000070967 -0.000253047 -0.000022346 19 1 0.000117835 0.000069281 -0.000003744 20 1 -0.000111845 -0.000063901 -0.000012552 21 6 0.000353914 -0.000080087 0.000430767 22 1 -0.000177461 -0.000021623 -0.000043878 23 1 0.000101285 -0.000133966 -0.000036302 24 1 0.000066911 0.000167929 -0.000060292 25 6 0.000412646 0.000044413 0.000247339 26 1 -0.000009676 -0.000000652 0.000001701 27 1 0.000003756 0.000001344 0.000003493 28 6 0.000208417 0.000170548 0.000107727 29 1 -0.000002047 0.000000446 0.000000747 30 1 0.000000538 -0.000000990 0.000001522 31 6 0.000188157 0.000201836 -0.000039238 32 1 -0.000001439 0.000000839 -0.000002355 33 6 0.000234476 0.000195513 0.000009688 34 6 0.000292623 0.000085506 0.000032133 35 1 0.000026207 -0.000006171 -0.000009037 36 1 -0.000006757 0.000021457 -0.000010229 37 1 -0.000012777 -0.000019094 0.000003125 38 6 0.000157823 0.000090465 -0.000064708 39 1 0.000000249 0.000000361 -0.000003842 40 7 -0.002388294 -0.000688347 0.000817987 41 1 0.000567128 0.000126989 -0.000296384 42 1 -0.000092749 -0.000026652 -0.000106413 43 1 -0.000369564 -0.000349556 -0.000009483 44 1 0.001852584 0.001045278 -0.000240786 45 1 -0.000001630 -0.000002048 -0.000003235 46 6 0.000020557 0.000065282 0.000002397 47 1 -0.000001899 0.000000618 0.000001080 48 1 -0.000002955 -0.000001606 0.000000082 49 6 -0.000004265 -0.000010149 -0.000004737 50 6 0.000016478 -0.000045551 -0.000003768 51 1 0.000002161 -0.000004246 0.000001648 52 1 -0.000004329 -0.000005119 -0.000003210 53 1 -0.000002726 0.000001994 -0.000000957 54 6 -0.000026869 -0.000009619 -0.000000158 55 1 -0.000001810 0.000000064 0.000000194 56 6 -0.000027648 -0.000010471 0.000013304 57 1 -0.000002302 -0.000000386 0.000000015 58 1 -0.000001654 -0.000000492 0.000000133 59 17 0.000027423 -0.000024375 -0.000009956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388294 RMS 0.000334073 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 = 0.14405 NET REACTION COORDINATE UP TO THIS POINT = 2.98380 # 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 -4.959674 -0.472587 -0.374420 2 6 0 -2.002137 1.070841 -0.013872 3 6 0 -1.870452 0.011982 0.800506 4 6 0 -1.749326 -1.372393 0.214017 5 6 0 -3.100004 -2.137823 0.193978 6 6 0 -4.068672 -1.437792 -0.717313 7 1 0 -1.966336 0.873037 -1.086610 8 1 0 -1.367299 -1.316799 -0.810065 9 1 0 -1.032055 -1.969714 0.788187 10 1 0 -2.903199 -3.158164 -0.159023 11 1 0 -3.485025 -2.221813 1.215174 12 1 0 -3.837870 -1.521981 -1.782480 13 6 0 -5.615072 0.372622 -1.426930 14 1 0 -5.395266 0.028762 -2.439258 15 1 0 -6.699610 0.431886 -1.293779 16 1 0 -5.242233 1.398345 -1.338712 17 6 0 -5.320806 -0.118077 1.036689 18 1 0 -4.962154 0.894515 1.254938 19 1 0 -6.409751 -0.093716 1.168333 20 1 0 -4.887651 -0.785409 1.781829 21 6 0 -1.839889 0.077094 2.301934 22 1 0 -0.838124 -0.168059 2.672685 23 1 0 -2.108599 1.057227 2.695848 24 1 0 -2.519446 -0.656030 2.751796 25 6 0 -2.155583 2.518486 0.335334 26 1 0 -3.142711 2.869380 0.001739 27 1 0 -2.127318 2.675825 1.416343 28 6 0 -1.093903 3.399794 -0.354823 29 1 0 -1.198116 3.295227 -1.440304 30 1 0 -1.315856 4.447937 -0.117292 31 6 0 1.171530 2.545542 -0.845348 32 1 0 0.786730 2.377258 -1.852460 33 6 0 0.323375 3.075105 0.049155 34 6 0 0.672402 3.393181 1.475780 35 1 0 0.060731 2.812384 2.175061 36 1 0 1.716773 3.193549 1.713800 37 1 0 0.477116 4.449818 1.691338 38 6 0 2.595565 2.124153 -0.649481 39 1 0 2.968237 2.404541 0.338927 40 7 0 -6.071662 -3.552844 -0.795493 41 1 0 -5.608289 -4.222722 -1.409819 42 1 0 -6.170646 -3.964559 0.132328 43 1 0 -6.996675 -3.340287 -1.169137 44 1 0 -5.469311 -2.643947 -0.735319 45 1 0 3.223070 2.649239 -1.379893 46 6 0 2.764780 0.603807 -0.835452 47 1 0 2.115509 0.089485 -0.119993 48 1 0 2.406155 0.334164 -1.838899 49 6 0 4.182041 0.113481 -0.678363 50 6 0 5.162873 0.608157 -1.703400 51 1 0 5.398660 1.666499 -1.548430 52 1 0 6.103179 0.057006 -1.698400 53 1 0 4.735083 0.524263 -2.707847 54 6 0 4.486640 -0.715278 0.333538 55 1 0 3.687807 -1.020910 1.006379 56 6 0 5.818323 -1.291487 0.648389 57 1 0 6.079165 -1.149229 1.697704 58 1 0 6.621320 -0.895329 0.031132 59 17 0 5.828311 -3.092758 0.402004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851876 0.0903139 0.0750903 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.7490006700 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000045 -0.000041 -0.000014 Rot= 1.000000 -0.000004 0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888052 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11658409D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266562 -0.000674241 -0.000496502 2 6 0.000505830 0.000035788 0.000284478 3 6 0.000386436 0.000120996 0.000234025 4 6 0.000214209 0.000105272 0.000135336 5 6 -0.000048197 0.000195074 -0.000146354 6 6 -0.000255027 0.000705492 0.000059332 7 1 0.000007273 0.000005061 0.000009701 8 1 0.000021183 0.000009427 -0.000008760 9 1 0.000002745 -0.000009825 0.000002499 10 1 0.000034650 -0.000011459 0.000024167 11 1 0.000006881 0.000021227 -0.000005918 12 1 -0.000034125 -0.000059393 -0.000082124 13 6 -0.001132890 -0.001285539 -0.000364600 14 1 0.000073780 -0.000107740 -0.000223731 15 1 -0.000476101 -0.000141390 0.000054106 16 1 0.000048038 0.000379608 0.000083319 17 6 -0.000972158 0.000252864 0.000202317 18 1 -0.000288121 -0.000953125 -0.000140401 19 1 0.001026790 -0.000035937 -0.000097620 20 1 -0.000336438 0.000353005 -0.000299676 21 6 0.000325247 -0.000039547 0.000266374 22 1 -0.000011441 -0.000061726 0.000020514 23 1 0.000054114 -0.000002418 -0.000003729 24 1 -0.000040937 0.000032048 0.000000325 25 6 0.000364586 0.000074064 0.000223418 26 1 0.000012157 -0.000000240 0.000013124 27 1 0.000013528 0.000002204 0.000007603 28 6 0.000200032 0.000149032 0.000116568 29 1 0.000003863 0.000003209 0.000005229 30 1 0.000005383 0.000003989 0.000004710 31 6 0.000182691 0.000191652 -0.000039640 32 1 0.000004667 0.000006925 0.000001691 33 6 0.000230895 0.000191443 0.000005322 34 6 0.000289082 0.000094830 0.000028673 35 1 0.000029454 -0.000004894 -0.000008451 36 1 0.000002139 0.000021187 -0.000004605 37 1 -0.000005684 -0.000016618 0.000008376 38 6 0.000154147 0.000087101 -0.000078244 39 1 0.000007468 0.000004434 -0.000001001 40 7 0.001043512 0.001152090 -0.000127175 41 1 -0.000313625 -0.000146994 0.000137778 42 1 0.000056663 0.000015957 0.000064435 43 1 0.000147300 0.000244089 0.000004420 44 1 -0.001281513 -0.000868402 0.000138112 45 1 0.000005595 0.000001009 -0.000002472 46 6 0.000021660 0.000062193 0.000002998 47 1 0.000002060 0.000005962 0.000001412 48 1 0.000001239 0.000002929 0.000001774 49 6 -0.000006030 -0.000009812 -0.000005424 50 6 0.000012054 -0.000056387 -0.000013107 51 1 0.000006007 -0.000000644 0.000002324 52 1 -0.000000529 -0.000003008 -0.000002244 53 1 0.000000158 0.000004248 0.000002279 54 6 -0.000026412 -0.000011823 0.000000848 55 1 0.000000743 0.000001835 0.000000452 56 6 -0.000030372 -0.000010262 0.000011657 57 1 0.000000212 0.000000459 0.000001197 58 1 0.000000947 0.000002240 0.000001518 59 17 0.000020744 -0.000027518 -0.000010636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285539 RMS 0.000289895 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 = 0.14385 NET REACTION COORDINATE UP TO THIS POINT = 3.12765 # 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 -4.963092 -0.474814 -0.376787 2 6 0 -1.998668 1.071401 -0.011922 3 6 0 -1.867629 0.012468 0.802263 4 6 0 -1.748222 -1.371874 0.214922 5 6 0 -3.100270 -2.135713 0.193324 6 6 0 -4.068027 -1.434867 -0.718118 7 1 0 -1.963065 0.873603 -1.084638 8 1 0 -1.365097 -1.316074 -0.808768 9 1 0 -1.032417 -1.970947 0.789189 10 1 0 -2.903768 -3.156247 -0.159376 11 1 0 -3.485843 -2.218773 1.214381 12 1 0 -3.839428 -1.522660 -1.783807 13 6 0 -5.624539 0.365472 -1.429923 14 1 0 -5.392811 0.028106 -2.443162 15 1 0 -6.713676 0.404582 -1.302885 16 1 0 -5.270065 1.399521 -1.333996 17 6 0 -5.324416 -0.119652 1.034546 18 1 0 -4.968254 0.888663 1.253203 19 1 0 -6.408798 -0.097567 1.166160 20 1 0 -4.893660 -0.785084 1.779594 21 6 0 -1.837691 0.076723 2.303740 22 1 0 -0.838715 -0.178812 2.675816 23 1 0 -2.097132 1.059510 2.697565 24 1 0 -2.525438 -0.649752 2.752718 25 6 0 -2.152905 2.519028 0.336997 26 1 0 -3.140571 2.868763 0.004005 27 1 0 -2.124072 2.676720 1.417964 28 6 0 -1.092397 3.400893 -0.354015 29 1 0 -1.197248 3.296199 -1.439414 30 1 0 -1.314530 4.448977 -0.116352 31 6 0 1.172873 2.546882 -0.845651 32 1 0 0.787792 2.378896 -1.852692 33 6 0 0.325114 3.076493 0.049178 34 6 0 0.674487 3.393825 1.475891 35 1 0 0.065456 2.809926 2.174912 36 1 0 1.719755 3.197328 1.712676 37 1 0 0.475922 4.449496 1.693175 38 6 0 2.596711 2.124773 -0.650020 39 1 0 2.969758 2.405245 0.338236 40 7 0 -6.072211 -3.551322 -0.794974 41 1 0 -5.613163 -4.223917 -1.409068 42 1 0 -6.170854 -3.961704 0.133700 43 1 0 -6.997514 -3.336381 -1.166792 44 1 0 -5.477791 -2.645005 -0.733839 45 1 0 3.224446 2.649223 -1.380704 46 6 0 2.764984 0.604249 -0.835468 47 1 0 2.115545 0.090589 -0.119702 48 1 0 2.406079 0.334493 -1.838776 49 6 0 4.182033 0.113355 -0.678436 50 6 0 5.163003 0.607740 -1.703492 51 1 0 5.399599 1.665850 -1.548095 52 1 0 6.102927 0.055925 -1.698922 53 1 0 4.734950 0.524628 -2.707882 54 6 0 4.486480 -0.715378 0.333533 55 1 0 3.687631 -1.020732 1.006475 56 6 0 5.818135 -1.291599 0.648454 57 1 0 6.078880 -1.149385 1.697803 58 1 0 6.621181 -0.895330 0.031323 59 17 0 5.828328 -3.092886 0.401984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851386 0.0902708 0.0750633 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.4742276571 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000206 -0.000120 0.000021 Rot= 1.000000 0.000002 -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) = -1298.95896377 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 0.11616407D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705838 0.000018833 -0.000109022 2 6 0.000450886 0.000129695 0.000244033 3 6 0.000357112 -0.000045580 0.000276939 4 6 0.000137742 0.000039661 0.000137696 5 6 0.000113104 0.000446469 -0.000058405 6 6 0.000411261 -0.000040103 -0.000544633 7 1 0.000006918 0.000001321 -0.000003587 8 1 -0.000013912 -0.000000557 -0.000004215 9 1 -0.000016478 0.000023897 -0.000007140 10 1 -0.000025106 -0.000001744 -0.000006002 11 1 0.000005109 -0.000015979 0.000005725 12 1 0.000031219 0.000035656 0.000142330 13 6 -0.002189674 -0.000363717 -0.000524664 14 1 -0.000109043 0.000315144 0.000541195 15 1 0.001300735 -0.000024836 -0.000218502 16 1 -0.000485615 -0.001148202 -0.000170669 17 6 0.000001546 -0.001629665 -0.001370683 18 1 0.000755122 0.001881918 0.000322195 19 1 -0.001993388 0.000156149 0.000109368 20 1 0.000533907 -0.000690180 0.000541634 21 6 0.000310739 -0.000123426 0.000377171 22 1 -0.000173583 0.000000513 -0.000068448 23 1 0.000074216 -0.000083909 -0.000019769 24 1 0.000074556 0.000146220 -0.000058022 25 6 0.000384828 0.000064670 0.000264547 26 1 -0.000009843 0.000011980 0.000006035 27 1 0.000004310 -0.000001757 -0.000003295 28 6 0.000216472 0.000160980 0.000114770 29 1 -0.000000187 0.000003713 -0.000001462 30 1 0.000001116 -0.000002944 0.000002768 31 6 0.000194897 0.000199568 -0.000037923 32 1 0.000001154 0.000003768 -0.000003338 33 6 0.000245975 0.000191276 0.000016538 34 6 0.000307606 0.000093024 0.000038872 35 1 0.000030360 -0.000000168 -0.000007129 36 1 -0.000007769 0.000020036 -0.000011818 37 1 -0.000007073 -0.000021870 0.000000696 38 6 0.000170086 0.000100582 -0.000076006 39 1 0.000002602 0.000000805 -0.000004762 40 7 -0.001321643 -0.000336106 0.000412314 41 1 0.000221619 0.000089737 -0.000096953 42 1 -0.000007685 -0.000005264 -0.000036944 43 1 0.000000206 -0.000071664 0.000024667 44 1 0.000712287 0.000516943 -0.000124455 45 1 -0.000003323 -0.000003092 -0.000003850 46 6 0.000029360 0.000073701 0.000002691 47 1 -0.000000268 0.000000342 0.000000911 48 1 -0.000002464 -0.000001899 -0.000000233 49 6 0.000001695 -0.000008303 -0.000005389 50 6 0.000023271 -0.000049341 -0.000006680 51 1 0.000003593 -0.000005523 0.000000675 52 1 -0.000004623 -0.000006157 -0.000003706 53 1 -0.000001887 0.000001049 -0.000001274 54 6 -0.000023726 -0.000005866 0.000002635 55 1 -0.000001421 -0.000000521 0.000000019 56 6 -0.000026323 -0.000011633 0.000014406 57 1 -0.000002388 -0.000001433 -0.000000680 58 1 -0.000001583 -0.000002423 -0.000000036 59 17 0.000019235 -0.000023787 -0.000011137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189674 RMS 0.000400305 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 = 0.14593 NET REACTION COORDINATE UP TO THIS POINT = 3.27358 # 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 -4.967748 -0.477585 -0.378838 2 6 0 -1.995474 1.072128 -0.010081 3 6 0 -1.865280 0.012863 0.803864 4 6 0 -1.747015 -1.371185 0.215638 5 6 0 -3.099540 -2.133296 0.192765 6 6 0 -4.066840 -1.433312 -0.719855 7 1 0 -1.959506 0.874501 -1.082835 8 1 0 -1.363335 -1.314953 -0.807828 9 1 0 -1.032175 -1.971351 0.789781 10 1 0 -2.903723 -3.154176 -0.159525 11 1 0 -3.486025 -2.216142 1.213520 12 1 0 -3.836701 -1.520086 -1.784879 13 6 0 -5.634037 0.358193 -1.432442 14 1 0 -5.399786 0.023559 -2.444477 15 1 0 -6.719941 0.392928 -1.306417 16 1 0 -5.285457 1.391145 -1.337885 17 6 0 -5.329222 -0.122539 1.032180 18 1 0 -4.953062 0.883733 1.254788 19 1 0 -6.418269 -0.081017 1.161176 20 1 0 -4.907891 -0.798271 1.776782 21 6 0 -1.835725 0.076335 2.305344 22 1 0 -0.839320 -0.187948 2.677562 23 1 0 -2.086628 1.061255 2.699275 24 1 0 -2.530054 -0.643980 2.753735 25 6 0 -2.150234 2.519688 0.338785 26 1 0 -3.138389 2.868785 0.006487 27 1 0 -2.120791 2.677550 1.419705 28 6 0 -1.090753 3.402058 -0.353120 29 1 0 -1.196321 3.297259 -1.438446 30 1 0 -1.313131 4.450042 -0.115306 31 6 0 1.174354 2.548364 -0.845937 32 1 0 0.788953 2.380692 -1.852912 33 6 0 0.326998 3.077926 0.049288 34 6 0 0.676791 3.394578 1.476050 35 1 0 0.070486 2.807757 2.174999 36 1 0 1.722953 3.201218 1.711443 37 1 0 0.475017 4.449301 1.694866 38 6 0 2.597994 2.125525 -0.650615 39 1 0 2.971517 2.406143 0.337413 40 7 0 -6.074598 -3.549838 -0.793699 41 1 0 -5.614701 -4.221355 -1.408768 42 1 0 -6.171871 -3.960629 0.134799 43 1 0 -6.999941 -3.334732 -1.164872 44 1 0 -5.476978 -2.643181 -0.734703 45 1 0 3.225811 2.649230 -1.381749 46 6 0 2.765271 0.604803 -0.835458 47 1 0 2.115688 0.091801 -0.119348 48 1 0 2.406039 0.334825 -1.838594 49 6 0 4.182109 0.113331 -0.678463 50 6 0 5.163222 0.607357 -1.703563 51 1 0 5.400792 1.665184 -1.547776 52 1 0 6.102645 0.054679 -1.699514 53 1 0 4.734823 0.525036 -2.707874 54 6 0 4.486360 -0.715403 0.333565 55 1 0 3.687463 -1.020543 1.006547 56 6 0 5.817981 -1.291670 0.648562 57 1 0 6.078598 -1.149507 1.697947 58 1 0 6.621069 -0.895312 0.031548 59 17 0 5.828403 -3.092925 0.401974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850871 0.0902234 0.0750321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.1490674417 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000043 -0.000024 -0.000007 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95906574 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11576435D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445527 -0.000600248 -0.000427390 2 6 0.000418536 0.000086742 0.000246119 3 6 0.000314275 0.000078469 0.000206070 4 6 0.000164420 0.000106212 0.000098230 5 6 0.000051095 0.000295004 -0.000081851 6 6 -0.000191831 0.000359602 -0.000014128 7 1 0.000002795 0.000001421 0.000003576 8 1 0.000004851 -0.000000507 -0.000000274 9 1 0.000019632 -0.000015775 0.000013668 10 1 -0.000002666 0.000009442 -0.000007570 11 1 -0.000010084 0.000018437 -0.000002527 12 1 0.000021425 0.000017985 -0.000091313 13 6 -0.000620721 -0.001511967 -0.000341340 14 1 0.000048343 -0.000180262 -0.000304669 15 1 -0.000889129 -0.000136811 0.000091661 16 1 0.000180616 0.000780123 0.000124151 17 6 -0.000915653 0.000832899 0.000409868 18 1 -0.000605408 -0.001380523 -0.000230044 19 1 0.001364535 -0.000076559 -0.000104340 20 1 -0.000382253 0.000336222 -0.000312906 21 6 0.000267679 -0.000037545 0.000262561 22 1 -0.000060404 -0.000029320 -0.000005359 23 1 0.000054791 -0.000069225 -0.000019211 24 1 0.000007681 0.000063273 -0.000010893 25 6 0.000367738 0.000092233 0.000251105 26 1 -0.000000671 -0.000001987 0.000007713 27 1 0.000009887 0.000002757 0.000007822 28 6 0.000211858 0.000152450 0.000130321 29 1 -0.000000242 0.000001483 0.000003960 30 1 0.000002971 0.000002567 0.000003495 31 6 0.000193395 0.000195558 -0.000037595 32 1 0.000001402 0.000004200 0.000000322 33 6 0.000243381 0.000182764 0.000017245 34 6 0.000322989 0.000097587 0.000032140 35 1 0.000025036 -0.000002743 -0.000008418 36 1 -0.000005094 0.000018224 -0.000007954 37 1 -0.000006262 -0.000015057 0.000004680 38 6 0.000170871 0.000100304 -0.000089210 39 1 0.000004067 0.000002615 -0.000002322 40 7 -0.000182111 0.000186895 0.000028290 41 1 -0.000109719 0.000024340 0.000055483 42 1 -0.000006882 0.000011875 0.000031316 43 1 -0.000062121 -0.000023932 -0.000008576 44 1 -0.000004276 0.000060590 0.000088799 45 1 0.000001176 -0.000000831 -0.000003052 46 6 0.000033166 0.000073196 0.000003996 47 1 0.000000172 0.000003555 0.000000898 48 1 -0.000000872 0.000000894 0.000001474 49 6 0.000003847 -0.000007217 -0.000005674 50 6 0.000025434 -0.000060934 -0.000014391 51 1 0.000004425 -0.000002647 0.000001654 52 1 -0.000003244 -0.000003933 -0.000002524 53 1 -0.000001127 0.000003171 0.000001664 54 6 -0.000020974 -0.000005812 0.000002691 55 1 -0.000000526 0.000001138 0.000000085 56 6 -0.000026035 -0.000011342 0.000013009 57 1 -0.000000911 -0.000000135 0.000000894 58 1 -0.000000238 0.000000933 0.000000687 59 17 0.000012489 -0.000029848 -0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511967 RMS 0.000271059 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 = 0.14403 NET REACTION COORDINATE UP TO THIS POINT = 3.41761 # 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 -4.972255 -0.480499 -0.381397 2 6 0 -1.991832 1.073034 -0.007881 3 6 0 -1.862481 0.013428 0.805649 4 6 0 -1.745841 -1.370333 0.216313 5 6 0 -3.099298 -2.130838 0.192193 6 6 0 -4.066884 -1.432161 -0.721215 7 1 0 -1.956207 0.875600 -1.080696 8 1 0 -1.361588 -1.313801 -0.806926 9 1 0 -1.032153 -1.972164 0.790251 10 1 0 -2.903954 -3.152005 -0.159599 11 1 0 -3.486606 -2.213040 1.212707 12 1 0 -3.836707 -1.519450 -1.786317 13 6 0 -5.643978 0.349907 -1.435912 14 1 0 -5.402794 0.018983 -2.448075 15 1 0 -6.732512 0.371251 -1.313362 16 1 0 -5.308026 1.388493 -1.337700 17 6 0 -5.333612 -0.124487 1.029710 18 1 0 -4.958623 0.878142 1.252642 19 1 0 -6.419551 -0.082739 1.158426 20 1 0 -4.915263 -0.800297 1.774188 21 6 0 -1.833440 0.075869 2.307179 22 1 0 -0.839320 -0.194987 2.679998 23 1 0 -2.078232 1.061974 2.701262 24 1 0 -2.532766 -0.639792 2.754743 25 6 0 -2.147044 2.520524 0.341031 26 1 0 -3.135777 2.868679 0.009419 27 1 0 -2.117023 2.678530 1.421917 28 6 0 -1.088774 3.403436 -0.351905 29 1 0 -1.195257 3.298381 -1.437127 30 1 0 -1.311431 4.451344 -0.114044 31 6 0 1.176125 2.550123 -0.846260 32 1 0 0.790211 2.382644 -1.853071 33 6 0 0.329300 3.079645 0.049469 34 6 0 0.679580 3.395477 1.476284 35 1 0 0.075525 2.806002 2.174954 36 1 0 1.726452 3.204724 1.710503 37 1 0 0.474966 4.449309 1.696648 38 6 0 2.599544 2.126447 -0.651335 39 1 0 2.973528 2.407200 0.336480 40 7 0 -6.077129 -3.548245 -0.792691 41 1 0 -5.619344 -4.220901 -1.407772 42 1 0 -6.173289 -3.958011 0.136453 43 1 0 -7.003026 -3.332893 -1.162459 44 1 0 -5.478168 -2.641562 -0.734615 45 1 0 3.227492 2.649341 -1.382914 46 6 0 2.765639 0.605491 -0.835463 47 1 0 2.115844 0.093278 -0.118980 48 1 0 2.406032 0.335279 -1.838403 49 6 0 4.182208 0.113289 -0.678506 50 6 0 5.163482 0.606880 -1.703664 51 1 0 5.401967 1.664451 -1.547520 52 1 0 6.102433 0.053402 -1.700084 53 1 0 4.734740 0.525330 -2.707888 54 6 0 4.486222 -0.715434 0.333601 55 1 0 3.687273 -1.020270 1.006657 56 6 0 5.817798 -1.291763 0.648675 57 1 0 6.078289 -1.149675 1.698101 58 1 0 6.620932 -0.895280 0.031800 59 17 0 5.828475 -3.093002 0.401922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850073 0.0901691 0.0749957 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.7835534493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000154 -0.000090 0.000004 Rot= 1.000000 0.000001 -0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95916228 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11557841D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356518 -0.000396675 -0.000248171 2 6 0.000338923 0.000124619 0.000200195 3 6 0.000248915 0.000021489 0.000197586 4 6 0.000098701 0.000082387 0.000063629 5 6 0.000036844 0.000257362 -0.000041982 6 6 -0.000020655 0.000285222 -0.000153549 7 1 0.000020006 0.000006475 0.000009323 8 1 0.000010065 0.000007420 0.000000266 9 1 -0.000011930 0.000010114 -0.000005107 10 1 0.000001800 0.000002804 0.000005111 11 1 0.000001706 0.000010734 -0.000007274 12 1 0.000014294 -0.000010422 0.000000590 13 6 -0.001309196 -0.000688531 -0.000289443 14 1 0.000005207 0.000013182 0.000004901 15 1 0.000265728 -0.000083098 -0.000028505 16 1 -0.000181541 -0.000296926 -0.000056193 17 6 -0.000472207 -0.000946754 -0.000656326 18 1 0.000349608 0.000767551 0.000142543 19 1 -0.000680859 0.000024329 0.000011406 20 1 0.000154654 -0.000182491 0.000153856 21 6 0.000225634 -0.000036469 0.000096408 22 1 0.000094921 -0.000068092 0.000033334 23 1 0.000018269 0.000098291 0.000032186 24 1 -0.000084480 -0.000052893 0.000035472 25 6 0.000328343 0.000094038 0.000245443 26 1 0.000013331 0.000003955 0.000016305 27 1 0.000018611 0.000002855 0.000007475 28 6 0.000207952 0.000145025 0.000124677 29 1 0.000005352 0.000006808 0.000008195 30 1 0.000007427 0.000003923 0.000008211 31 6 0.000186682 0.000184167 -0.000035096 32 1 0.000006575 0.000010361 -0.000000567 33 6 0.000238810 0.000173183 0.000021802 34 6 0.000305050 0.000100182 0.000025253 35 1 0.000028222 -0.000004835 -0.000000963 36 1 0.000014738 0.000017961 -0.000005228 37 1 0.000002693 -0.000005728 0.000007976 38 6 0.000166003 0.000098493 -0.000084999 39 1 0.000010702 0.000005664 -0.000005387 40 7 -0.000144669 0.000475945 0.000257112 41 1 0.000021152 -0.000050968 -0.000032674 42 1 -0.000014738 -0.000004017 -0.000031625 43 1 -0.000010635 0.000027138 0.000014909 44 1 -0.000208698 -0.000199451 -0.000021262 45 1 0.000006095 -0.000000084 -0.000005520 46 6 0.000036823 0.000073291 -0.000000405 47 1 0.000002288 0.000007704 0.000001680 48 1 0.000000216 0.000002388 0.000001191 49 6 0.000008606 -0.000005472 -0.000005778 50 6 0.000027055 -0.000058050 -0.000015165 51 1 0.000006494 -0.000004427 0.000000806 52 1 -0.000002046 -0.000005888 -0.000003069 53 1 0.000000243 0.000001547 0.000000175 54 6 -0.000017622 -0.000003544 0.000003265 55 1 -0.000000409 0.000001408 0.000000523 56 6 -0.000022891 -0.000013225 0.000012661 57 1 -0.000001549 -0.000000696 0.000000602 58 1 -0.000000354 0.000000381 0.000001618 59 17 0.000006260 -0.000029658 -0.000012397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309196 RMS 0.000201657 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 = 0.14725 NET REACTION COORDINATE UP TO THIS POINT = 3.56485 # 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 -4.977374 -0.484245 -0.383959 2 6 0 -1.988429 1.074165 -0.005680 3 6 0 -1.860045 0.014082 0.807341 4 6 0 -1.744891 -1.369359 0.216809 5 6 0 -3.099008 -2.128422 0.191746 6 6 0 -4.066143 -1.430352 -0.722565 7 1 0 -1.952997 0.877057 -1.078576 8 1 0 -1.360301 -1.312303 -0.806290 9 1 0 -1.032029 -1.972499 0.790304 10 1 0 -2.904085 -3.149933 -0.159483 11 1 0 -3.487013 -2.210022 1.212047 12 1 0 -3.836027 -1.519012 -1.787570 13 6 0 -5.654106 0.341385 -1.439181 14 1 0 -5.408728 0.013036 -2.451077 15 1 0 -6.741961 0.355538 -1.317710 16 1 0 -5.325469 1.381517 -1.340574 17 6 0 -5.339395 -0.127855 1.026934 18 1 0 -4.955669 0.873331 1.251099 19 1 0 -6.426051 -0.078738 1.155156 20 1 0 -4.924481 -0.806243 1.771393 21 6 0 -1.831295 0.075409 2.308909 22 1 0 -0.838976 -0.202144 2.682183 23 1 0 -2.070136 1.063060 2.703251 24 1 0 -2.535791 -0.636061 2.755632 25 6 0 -2.143765 2.521579 0.343442 26 1 0 -3.132974 2.869170 0.012658 27 1 0 -2.113015 2.679593 1.424297 28 6 0 -1.086596 3.404934 -0.350541 29 1 0 -1.194039 3.299701 -1.435658 30 1 0 -1.309480 4.452757 -0.112560 31 6 0 1.178057 2.552011 -0.846628 32 1 0 0.791568 2.384758 -1.853253 33 6 0 0.331827 3.081455 0.049693 34 6 0 0.682734 3.396553 1.476511 35 1 0 0.080245 2.805327 2.175018 36 1 0 1.730070 3.207402 1.709794 37 1 0 0.476385 4.449752 1.698059 38 6 0 2.601260 2.127476 -0.652210 39 1 0 2.975825 2.408430 0.335330 40 7 0 -6.079273 -3.546320 -0.791345 41 1 0 -5.621673 -4.218986 -1.406915 42 1 0 -6.175094 -3.956809 0.137440 43 1 0 -7.005493 -3.331219 -1.160653 44 1 0 -5.481533 -2.640816 -0.733923 45 1 0 3.229292 2.649486 -1.384324 46 6 0 2.766066 0.606261 -0.835526 47 1 0 2.116047 0.094938 -0.118611 48 1 0 2.406050 0.335775 -1.838247 49 6 0 4.182325 0.113230 -0.678594 50 6 0 5.163774 0.606284 -1.703843 51 1 0 5.403067 1.663648 -1.547514 52 1 0 6.102314 0.052112 -1.700581 53 1 0 4.734765 0.525292 -2.707994 54 6 0 4.486058 -0.715457 0.333629 55 1 0 3.687052 -1.019923 1.006780 56 6 0 5.817567 -1.291887 0.648801 57 1 0 6.077923 -1.149867 1.698270 58 1 0 6.620771 -0.895299 0.032082 59 17 0 5.828473 -3.093109 0.401900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2849231 0.0901137 0.0749578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.4077980742 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000102 -0.000070 -0.000002 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95925092 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 0.11528608D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464507 -0.000367523 -0.000218896 2 6 0.000288338 0.000122800 0.000177961 3 6 0.000212169 0.000033593 0.000158765 4 6 0.000090419 0.000088756 0.000048598 5 6 0.000060841 0.000265831 -0.000038227 6 6 -0.000038316 0.000079918 -0.000180297 7 1 0.000024614 0.000007806 0.000014941 8 1 0.000010068 0.000008045 0.000005201 9 1 0.000010419 -0.000004574 0.000010091 10 1 -0.000008315 0.000019793 -0.000006792 11 1 -0.000006100 0.000022868 -0.000004120 12 1 0.000037449 0.000048428 0.000019496 13 6 -0.000669921 -0.000934081 -0.000330745 14 1 -0.000060946 -0.000084527 -0.000054906 15 1 -0.000311702 -0.000130237 -0.000003861 16 1 -0.000067897 0.000182165 0.000003638 17 6 -0.000334503 0.000152013 -0.000251401 18 1 -0.000238945 -0.000289848 -0.000076025 19 1 0.000056603 -0.000006023 -0.000043912 20 1 -0.000028332 -0.000148166 0.000083246 21 6 0.000186886 -0.000050593 0.000175288 22 1 -0.000033340 -0.000023626 -0.000006291 23 1 0.000052560 -0.000019469 0.000010247 24 1 0.000015170 0.000038964 0.000001547 25 6 0.000305466 0.000101362 0.000227850 26 1 0.000013426 0.000001943 0.000021675 27 1 0.000028539 0.000008193 0.000015583 28 6 0.000201717 0.000141112 0.000130284 29 1 0.000007524 0.000010002 0.000010669 30 1 0.000013175 0.000008984 0.000011054 31 6 0.000178684 0.000172388 -0.000027056 32 1 0.000009164 0.000014974 -0.000001370 33 6 0.000231670 0.000159178 0.000028824 34 6 0.000298465 0.000094733 0.000010697 35 1 0.000022092 -0.000016520 0.000012400 36 1 0.000039022 0.000015834 -0.000006355 37 1 0.000004445 0.000020429 0.000011819 38 6 0.000162047 0.000096754 -0.000078908 39 1 0.000015574 0.000007674 -0.000008554 40 7 -0.000495259 -0.000204483 -0.000012495 41 1 -0.000049145 0.000073425 0.000043073 42 1 0.000005712 0.000030433 0.000067055 43 1 0.000029357 0.000015714 0.000023719 44 1 0.000122011 0.000264438 0.000057201 45 1 0.000010196 -0.000000425 -0.000009180 46 6 0.000043322 0.000074027 -0.000003767 47 1 0.000001752 0.000011220 0.000001747 48 1 -0.000000333 0.000003284 0.000001303 49 6 0.000015547 -0.000002704 -0.000006958 50 6 0.000032766 -0.000054000 -0.000015096 51 1 0.000007838 -0.000005802 0.000000024 52 1 -0.000001371 -0.000009592 -0.000003423 53 1 -0.000000056 -0.000000449 -0.000001185 54 6 -0.000011695 -0.000000362 0.000002634 55 1 -0.000001506 0.000002422 0.000000572 56 6 -0.000018469 -0.000013112 0.000012364 57 1 -0.000002866 -0.000001797 0.000001197 58 1 -0.000001150 -0.000000664 0.000001938 59 17 -0.000000375 -0.000030923 -0.000012885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934081 RMS 0.000144986 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 = 0.14970 NET REACTION COORDINATE UP TO THIS POINT = 3.71455 # 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 -4.982090 -0.487559 -0.386350 2 6 0 -1.985222 1.075532 -0.003539 3 6 0 -1.857898 0.014851 0.808890 4 6 0 -1.744112 -1.368193 0.217142 5 6 0 -3.098800 -2.125984 0.191321 6 6 0 -4.066481 -1.429764 -0.723950 7 1 0 -1.949831 0.878861 -1.076516 8 1 0 -1.359191 -1.310659 -0.805809 9 1 0 -1.032033 -1.972625 0.790278 10 1 0 -2.904169 -3.147861 -0.159085 11 1 0 -3.487397 -2.206795 1.211473 12 1 0 -3.835488 -1.518213 -1.788612 13 6 0 -5.664014 0.332639 -1.442706 14 1 0 -5.414832 0.005840 -2.454046 15 1 0 -6.752945 0.336626 -1.322919 16 1 0 -5.345452 1.376508 -1.343879 17 6 0 -5.344621 -0.130572 1.024229 18 1 0 -4.960213 0.868817 1.248974 19 1 0 -6.431116 -0.078558 1.150915 20 1 0 -4.933070 -0.810908 1.769468 21 6 0 -1.829194 0.075036 2.310513 22 1 0 -0.838291 -0.206438 2.683598 23 1 0 -2.064121 1.063145 2.705470 24 1 0 -2.536271 -0.633688 2.756691 25 6 0 -2.140294 2.522851 0.346080 26 1 0 -3.130023 2.870091 0.016517 27 1 0 -2.108393 2.680655 1.426935 28 6 0 -1.084187 3.406615 -0.348948 29 1 0 -1.192625 3.301371 -1.433968 30 1 0 -1.307148 4.454356 -0.110693 31 6 0 1.180197 2.554039 -0.846903 32 1 0 0.793118 2.387148 -1.853362 33 6 0 0.334588 3.083339 0.050077 34 6 0 0.686316 3.397744 1.476843 35 1 0 0.085778 2.804474 2.175386 36 1 0 1.734330 3.210536 1.708826 37 1 0 0.477963 4.450317 1.699667 38 6 0 2.603211 2.128646 -0.653125 39 1 0 2.978546 2.409871 0.334043 40 7 0 -6.082358 -3.545527 -0.790225 41 1 0 -5.626036 -4.218795 -1.405764 42 1 0 -6.176905 -3.954271 0.139549 43 1 0 -7.008427 -3.328946 -1.158461 44 1 0 -5.483060 -2.639328 -0.733860 45 1 0 3.231241 2.649674 -1.385927 46 6 0 2.766660 0.607162 -0.835569 47 1 0 2.116401 0.096810 -0.118181 48 1 0 2.406177 0.336381 -1.838045 49 6 0 4.182589 0.113239 -0.678669 50 6 0 5.164240 0.605660 -1.704028 51 1 0 5.404503 1.662778 -1.547524 52 1 0 6.102272 0.050625 -1.701131 53 1 0 4.734909 0.525269 -2.708092 54 6 0 4.485992 -0.715428 0.333671 55 1 0 3.686898 -1.019469 1.006908 56 6 0 5.817400 -1.292037 0.648956 57 1 0 6.077570 -1.150146 1.698487 58 1 0 6.620708 -0.895351 0.032438 59 17 0 5.828487 -3.093227 0.401834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2848009 0.0900526 0.0749134 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.9718144222 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000129 -0.000069 0.000002 Rot= 1.000000 0.000002 -0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95933332 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11501430D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389619 -0.000276422 -0.000254595 2 6 0.000251015 0.000095907 0.000184227 3 6 0.000153987 0.000089549 0.000107947 4 6 0.000047412 0.000106249 0.000015835 5 6 0.000003510 0.000159890 -0.000018654 6 6 0.000070720 0.000134905 -0.000040938 7 1 0.000022614 0.000012239 0.000009360 8 1 0.000013161 0.000011390 0.000003990 9 1 -0.000002103 -0.000001543 -0.000000000 10 1 -0.000002632 0.000011582 0.000002475 11 1 -0.000003400 0.000020284 -0.000009924 12 1 0.000014348 -0.000009630 -0.000076431 13 6 -0.001035895 -0.000624056 -0.000144195 14 1 0.000010905 -0.000055559 -0.000125471 15 1 0.000164086 -0.000088164 -0.000021212 16 1 -0.000157485 -0.000223993 -0.000032237 17 6 -0.000690982 -0.000743561 -0.000217570 18 1 0.000207785 0.000413978 0.000097426 19 1 -0.000098981 -0.000075692 -0.000023731 20 1 -0.000039826 0.000107012 -0.000122854 21 6 0.000164940 0.000024215 -0.000016001 22 1 0.000173223 -0.000086979 0.000061470 23 1 0.000009133 0.000120028 0.000036604 24 1 -0.000139114 -0.000113055 0.000073214 25 6 0.000285393 0.000105786 0.000225980 26 1 0.000013536 0.000011639 0.000021823 27 1 0.000028439 0.000005567 0.000015605 28 6 0.000197074 0.000135946 0.000138609 29 1 0.000007990 0.000010244 0.000011196 30 1 0.000013646 0.000009614 0.000012156 31 6 0.000173643 0.000165358 -0.000024805 32 1 0.000009418 0.000014491 0.000000252 33 6 0.000226806 0.000150296 0.000032579 34 6 0.000306548 0.000097230 0.000037441 35 1 0.000042917 0.000003881 -0.000005601 36 1 0.000012493 0.000022563 -0.000007438 37 1 0.000013165 -0.000007179 0.000009012 38 6 0.000160776 0.000096794 -0.000084735 39 1 0.000016602 0.000008905 -0.000008412 40 7 0.000031367 0.000564728 0.000297831 41 1 -0.000020221 -0.000054416 -0.000018089 42 1 -0.000060957 -0.000034129 -0.000068916 43 1 -0.000138766 -0.000051247 -0.000009283 44 1 -0.000158964 -0.000237947 -0.000029681 45 1 0.000010292 0.000000962 -0.000009554 46 6 0.000047265 0.000073896 -0.000003841 47 1 0.000003396 0.000011856 0.000002378 48 1 0.000001051 0.000003828 0.000001754 49 6 0.000019609 -0.000001173 -0.000008022 50 6 0.000037402 -0.000058584 -0.000019921 51 1 0.000009430 -0.000006148 -0.000000320 52 1 -0.000001474 -0.000008553 -0.000003558 53 1 0.000001334 0.000000263 -0.000000045 54 6 -0.000007988 0.000002127 0.000003128 55 1 -0.000000451 0.000002820 0.000000613 56 6 -0.000016963 -0.000013391 0.000013438 57 1 -0.000002047 -0.000001487 0.000001349 58 1 -0.000000088 0.000000023 0.000002475 59 17 -0.000008475 -0.000033141 -0.000014131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035895 RMS 0.000162028 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 = 0.15061 NET REACTION COORDINATE UP TO THIS POINT = 3.86516 # 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 -4.987289 -0.491500 -0.388966 2 6 0 -1.982344 1.076921 -0.001455 3 6 0 -1.856000 0.015684 0.810275 4 6 0 -1.743452 -1.367071 0.217399 5 6 0 -3.098576 -2.123907 0.191013 6 6 0 -4.065790 -1.428575 -0.725192 7 1 0 -1.947146 0.880802 -1.074553 8 1 0 -1.358321 -1.309009 -0.805454 9 1 0 -1.031905 -1.972566 0.790055 10 1 0 -2.904260 -3.146122 -0.158671 11 1 0 -3.487908 -2.203831 1.210948 12 1 0 -3.835193 -1.518488 -1.790031 13 6 0 -5.673882 0.323622 -1.446190 14 1 0 -5.422729 -0.002279 -2.457363 15 1 0 -6.761643 0.323154 -1.326210 16 1 0 -5.360172 1.368054 -1.348637 17 6 0 -5.350642 -0.133923 1.021516 18 1 0 -4.963654 0.865605 1.245858 19 1 0 -6.436254 -0.082239 1.149369 20 1 0 -4.937695 -0.812254 1.766324 21 6 0 -1.827273 0.074559 2.311945 22 1 0 -0.837891 -0.215137 2.685439 23 1 0 -2.055143 1.064859 2.707281 24 1 0 -2.540721 -0.629635 2.757545 25 6 0 -2.136991 2.524163 0.348748 26 1 0 -3.127172 2.871343 0.020509 27 1 0 -2.103848 2.681685 1.429608 28 6 0 -1.081840 3.408236 -0.347256 29 1 0 -1.191267 3.303066 -1.432187 30 1 0 -1.304775 4.455911 -0.108679 31 6 0 1.182245 2.555979 -0.847189 32 1 0 0.794528 2.389435 -1.853455 33 6 0 0.337293 3.085106 0.050502 34 6 0 0.689984 3.398911 1.477168 35 1 0 0.091418 2.803816 2.175849 36 1 0 1.738615 3.213545 1.707825 37 1 0 0.479849 4.450869 1.701174 38 6 0 2.605118 2.129820 -0.654157 39 1 0 2.981307 2.411413 0.332585 40 7 0 -6.084670 -3.543215 -0.788710 41 1 0 -5.628866 -4.216700 -1.404683 42 1 0 -6.179091 -3.953327 0.140400 43 1 0 -7.011734 -3.328375 -1.156333 44 1 0 -5.486074 -2.638187 -0.733132 45 1 0 3.233058 2.649858 -1.387731 46 6 0 2.767252 0.608059 -0.835631 47 1 0 2.116788 0.098731 -0.117707 48 1 0 2.406281 0.336921 -1.837834 49 6 0 4.182850 0.113243 -0.678773 50 6 0 5.164710 0.604970 -1.704267 51 1 0 5.406038 1.661819 -1.547571 52 1 0 6.102199 0.049011 -1.701756 53 1 0 4.735040 0.525240 -2.708236 54 6 0 4.485922 -0.715367 0.333716 55 1 0 3.686746 -1.018935 1.007068 56 6 0 5.817215 -1.292166 0.649131 57 1 0 6.077193 -1.150409 1.698728 58 1 0 6.620650 -0.895392 0.032833 59 17 0 5.828455 -3.093335 0.401793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2847066 0.0899941 0.0748724 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.5810867557 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000088 -0.000081 -0.000004 Rot= 1.000000 0.000002 -0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95940962 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11475579D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215841 -0.000483200 -0.000189057 2 6 0.000208303 0.000162346 0.000131438 3 6 0.000155556 0.000002941 0.000144097 4 6 0.000053839 0.000088958 0.000021446 5 6 0.000062178 0.000231859 -0.000018670 6 6 -0.000249560 0.000180039 -0.000155897 7 1 0.000018686 0.000009566 0.000014014 8 1 0.000002926 0.000008463 0.000002359 9 1 0.000009348 0.000006362 0.000004841 10 1 -0.000003431 0.000015300 -0.000002702 11 1 0.000002202 0.000014909 -0.000006850 12 1 0.000034907 0.000044832 0.000076000 13 6 -0.000332719 -0.000980777 -0.000309331 14 1 -0.000042297 -0.000140268 -0.000107019 15 1 -0.000562161 -0.000162058 0.000041666 16 1 -0.000006206 0.000430672 0.000022024 17 6 0.000048685 0.000117451 -0.000571287 18 1 -0.000212354 -0.000016376 -0.000076008 19 1 -0.000493948 0.000047362 -0.000009783 20 1 0.000142635 -0.000449050 0.000344026 21 6 0.000158196 -0.000113768 0.000432684 22 1 -0.000378018 0.000095711 -0.000114939 23 1 0.000113173 -0.000299754 -0.000059125 24 1 0.000273756 0.000287273 -0.000126609 25 6 0.000278114 0.000112469 0.000228207 26 1 0.000012664 0.000004990 0.000022252 27 1 0.000023640 0.000006108 0.000015577 28 6 0.000200449 0.000139890 0.000139369 29 1 0.000006951 0.000009872 0.000011335 30 1 0.000012549 0.000007581 0.000012055 31 6 0.000171615 0.000159809 -0.000021822 32 1 0.000007532 0.000012760 -0.000000300 33 6 0.000227095 0.000143619 0.000040327 34 6 0.000314010 0.000098611 0.000035984 35 1 0.000039132 0.000001264 -0.000003559 36 1 0.000015292 0.000020338 -0.000008082 37 1 0.000011625 -0.000004846 0.000008705 38 6 0.000162096 0.000098348 -0.000086798 39 1 0.000015268 0.000008146 -0.000009785 40 7 -0.000578052 -0.000296455 -0.000039544 41 1 -0.000019897 0.000056155 0.000023332 42 1 0.000035427 0.000056578 0.000079190 43 1 0.000127713 0.000063372 0.000046065 44 1 0.000042934 0.000228704 0.000058282 45 1 0.000007942 -0.000000093 -0.000009978 46 6 0.000052279 0.000076009 -0.000004363 47 1 0.000003440 0.000010879 0.000001728 48 1 0.000000221 0.000002736 0.000001655 49 6 0.000026159 0.000001139 -0.000007932 50 6 0.000044397 -0.000058867 -0.000021043 51 1 0.000008754 -0.000007504 -0.000000750 52 1 -0.000002502 -0.000009023 -0.000003997 53 1 0.000001057 -0.000000189 -0.000000404 54 6 -0.000003450 0.000005827 0.000003823 55 1 -0.000000707 0.000003102 0.000000718 56 6 -0.000013120 -0.000014521 0.000014235 57 1 -0.000002351 -0.000001571 0.000001220 58 1 -0.000000511 -0.000000610 0.000002194 59 17 -0.000015623 -0.000033422 -0.000015210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980777 RMS 0.000169303 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 = 0.15031 NET REACTION COORDINATE UP TO THIS POINT = 4.01548 # 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 -4.990018 -0.494141 -0.390887 2 6 0 -1.980157 1.078462 0.000243 3 6 0 -1.854829 0.016454 0.811362 4 6 0 -1.743113 -1.365771 0.217329 5 6 0 -3.098432 -2.121812 0.190796 6 6 0 -4.066433 -1.428088 -0.726149 7 1 0 -1.944647 0.883065 -1.072940 8 1 0 -1.358119 -1.307047 -0.805523 9 1 0 -1.031748 -1.971950 0.789403 10 1 0 -2.904320 -3.144332 -0.158158 11 1 0 -3.487891 -2.200956 1.210720 12 1 0 -3.834002 -1.517629 -1.790344 13 6 0 -5.682005 0.315439 -1.449356 14 1 0 -5.421961 -0.006940 -2.460507 15 1 0 -6.773925 0.294739 -1.333761 16 1 0 -5.387363 1.368352 -1.348027 17 6 0 -5.355436 -0.136613 1.018885 18 1 0 -4.964939 0.861294 1.245435 19 1 0 -6.443503 -0.077648 1.142107 20 1 0 -4.949693 -0.821308 1.765401 21 6 0 -1.825706 0.074352 2.313088 22 1 0 -0.837521 -0.213608 2.685174 23 1 0 -2.053631 1.062563 2.709610 24 1 0 -2.536406 -0.629481 2.758467 25 6 0 -2.133857 2.525543 0.351469 26 1 0 -3.124461 2.873115 0.025083 27 1 0 -2.098887 2.682393 1.432400 28 6 0 -1.079531 3.409855 -0.345512 29 1 0 -1.189936 3.304993 -1.430351 30 1 0 -1.302243 4.457452 -0.106357 31 6 0 1.184248 2.557822 -0.847409 32 1 0 0.795943 2.391773 -1.853522 33 6 0 0.339932 3.086739 0.051003 34 6 0 0.693803 3.400111 1.477494 35 1 0 0.097866 2.802972 2.176622 36 1 0 1.743265 3.217147 1.706388 37 1 0 0.481637 4.451364 1.702748 38 6 0 2.607042 2.131001 -0.655251 39 1 0 2.984370 2.413173 0.330890 40 7 0 -6.087971 -3.543105 -0.787579 41 1 0 -5.632411 -4.216115 -1.404066 42 1 0 -6.181000 -3.951862 0.142280 43 1 0 -7.014568 -3.326300 -1.154213 44 1 0 -5.489078 -2.637268 -0.732259 45 1 0 3.234712 2.649940 -1.389851 46 6 0 2.767917 0.608964 -0.835640 47 1 0 2.117317 0.100730 -0.117078 48 1 0 2.406387 0.337390 -1.837519 49 6 0 4.183200 0.113281 -0.678858 50 6 0 5.165277 0.604227 -1.704527 51 1 0 5.408045 1.660698 -1.547542 52 1 0 6.102029 0.047007 -1.702595 53 1 0 4.735147 0.525383 -2.708369 54 6 0 4.485930 -0.715278 0.333776 55 1 0 3.686665 -1.018314 1.007260 56 6 0 5.817082 -1.292344 0.649316 57 1 0 6.076831 -1.150753 1.698991 58 1 0 6.620672 -0.895504 0.033268 59 17 0 5.828375 -3.093477 0.401736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2845794 0.0899380 0.0748298 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.1640501187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000142 -0.000068 -0.000000 Rot= 1.000000 0.000001 -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) = -1298.95946149 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11405008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000928355 0.000369415 -0.000159967 2 6 0.000232121 0.000026008 0.000249835 3 6 0.000082400 0.000263976 -0.000003383 4 6 0.000016529 0.000151526 -0.000020486 5 6 -0.000087384 0.000075193 -0.000022494 6 6 0.000724037 -0.000378143 -0.000112897 7 1 -0.000003669 0.000004492 -0.000008707 8 1 0.000014960 0.000007409 -0.000008399 9 1 0.000012754 -0.000032354 0.000011163 10 1 0.000000624 0.000000166 0.000008207 11 1 -0.000007357 0.000007199 0.000011863 12 1 -0.000030879 -0.000005417 -0.000100722 13 6 -0.002097737 0.000162490 -0.000328102 14 1 -0.000143322 0.000337601 0.000476899 15 1 0.001769570 0.000121389 -0.000278025 16 1 -0.000466886 -0.001697534 -0.000172994 17 6 -0.001064396 -0.000554576 0.000509587 18 1 -0.000040446 -0.000300164 0.000049371 19 1 0.000944972 -0.000181125 -0.000065759 20 1 -0.000374651 0.000774999 -0.000658652 21 6 0.000136102 0.000176544 -0.000624443 22 1 0.000846223 -0.000298669 0.000275572 23 1 -0.000144894 0.000662522 0.000151644 24 1 -0.000656219 -0.000610056 0.000311271 25 6 0.000289055 0.000130406 0.000258239 26 1 -0.000007294 0.000013007 0.000005658 27 1 0.000014443 -0.000001982 0.000001054 28 6 0.000201495 0.000143316 0.000186262 29 1 -0.000000396 0.000002728 0.000000299 30 1 0.000005189 0.000004485 0.000003362 31 6 0.000174183 0.000166166 -0.000020329 32 1 0.000000147 0.000001538 0.000000672 33 6 0.000236999 0.000141004 0.000043159 34 6 0.000369625 0.000098322 0.000027068 35 1 0.000012389 -0.000011432 0.000003955 36 1 0.000003548 0.000011842 -0.000008518 37 1 -0.000006783 0.000007529 0.000005912 38 6 0.000174141 0.000109674 -0.000115514 39 1 0.000003840 0.000002524 -0.000004135 40 7 0.000035423 0.000537562 0.000244009 41 1 -0.000061831 -0.000038661 0.000014725 42 1 -0.000059893 -0.000072594 -0.000029090 43 1 -0.000184770 -0.000089870 -0.000038395 44 1 -0.000041751 -0.000205663 -0.000043271 45 1 0.000000069 -0.000001164 -0.000003998 46 6 0.000059452 0.000081833 0.000003817 47 1 0.000000574 0.000002940 0.000001742 48 1 -0.000000397 -0.000000329 0.000001863 49 6 0.000028705 0.000002999 -0.000009505 50 6 0.000052670 -0.000075049 -0.000027943 51 1 0.000005370 -0.000004273 0.000001269 52 1 -0.000003139 -0.000004262 -0.000003136 53 1 -0.000000439 0.000003310 0.000001257 54 6 0.000000645 0.000009615 0.000006638 55 1 0.000000788 0.000001557 0.000000372 56 6 -0.000014684 -0.000012161 0.000018501 57 1 0.000000111 -0.000001206 0.000000435 58 1 0.000000876 -0.000000362 0.000000535 59 17 -0.000022458 -0.000036238 -0.000017356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097737 RMS 0.000343475 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 = 0.14919 NET REACTION COORDINATE UP TO THIS POINT = 4.16467 # 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 -4.995371 -0.497320 -0.393103 2 6 0 -1.977823 1.079911 0.001978 3 6 0 -1.853189 0.017504 0.812321 4 6 0 -1.742498 -1.364634 0.217461 5 6 0 -3.098255 -2.120077 0.190552 6 6 0 -4.065759 -1.427576 -0.727262 7 1 0 -1.942717 0.885137 -1.071355 8 1 0 -1.357153 -1.305550 -0.805279 9 1 0 -1.031606 -1.971763 0.789288 10 1 0 -2.904214 -3.142956 -0.157355 11 1 0 -3.488376 -2.197951 1.210348 12 1 0 -3.834413 -1.517911 -1.791798 13 6 0 -5.691694 0.307089 -1.452551 14 1 0 -5.435158 -0.016580 -2.462375 15 1 0 -6.778400 0.290589 -1.335103 16 1 0 -5.394688 1.354799 -1.356973 17 6 0 -5.360835 -0.139100 1.016646 18 1 0 -4.975978 0.859360 1.241880 19 1 0 -6.446316 -0.086996 1.141084 20 1 0 -4.951321 -0.818075 1.762779 21 6 0 -1.823976 0.074093 2.314097 22 1 0 -0.836623 -0.224160 2.687340 23 1 0 -2.043939 1.065828 2.710880 24 1 0 -2.543279 -0.625152 2.758991 25 6 0 -2.130842 2.526913 0.354016 26 1 0 -3.121928 2.874749 0.029455 27 1 0 -2.094086 2.683214 1.434976 28 6 0 -1.077330 3.411424 -0.343771 29 1 0 -1.188639 3.306918 -1.428558 30 1 0 -1.299741 4.458977 -0.104087 31 6 0 1.186130 2.559510 -0.847576 32 1 0 0.797211 2.393838 -1.853509 33 6 0 0.342446 3.088255 0.051523 34 6 0 0.697436 3.401098 1.477874 35 1 0 0.104768 2.800864 2.177353 36 1 0 1.748033 3.221479 1.704717 37 1 0 0.482051 4.451463 1.704783 38 6 0 2.608880 2.132119 -0.656277 39 1 0 2.987230 2.414840 0.329320 40 7 0 -6.090350 -3.541835 -0.786503 41 1 0 -5.637022 -4.216220 -1.403011 42 1 0 -6.182256 -3.950055 0.143872 43 1 0 -7.017955 -3.325526 -1.151527 44 1 0 -5.490856 -2.636811 -0.732855 45 1 0 3.236286 2.650040 -1.391837 46 6 0 2.768646 0.609821 -0.835574 47 1 0 2.117935 0.102615 -0.116388 48 1 0 2.406582 0.337769 -1.837131 49 6 0 4.183647 0.113355 -0.678892 50 6 0 5.165943 0.603579 -1.704712 51 1 0 5.410325 1.659606 -1.547190 52 1 0 6.101880 0.044955 -1.703546 53 1 0 4.735258 0.525952 -2.708411 54 6 0 4.486079 -0.715146 0.333882 55 1 0 3.686747 -1.017667 1.007515 56 6 0 5.817093 -1.292473 0.649515 57 1 0 6.076658 -1.151097 1.699264 58 1 0 6.620837 -0.895586 0.033698 59 17 0 5.828407 -3.093584 0.401656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2844758 0.0898786 0.0747868 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.7831141487 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000070 -0.000080 -0.000000 Rot= 1.000000 0.000005 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95953411 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 0.11401051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156030 -0.000851081 -0.000337769 2 6 0.000174136 0.000233597 0.000102695 3 6 0.000144821 -0.000053465 0.000173829 4 6 0.000033839 0.000104706 0.000002278 5 6 0.000097379 0.000254584 0.000026016 6 6 -0.000587883 0.000521550 -0.000034114 7 1 -0.000007527 0.000000055 0.000001911 8 1 -0.000017486 -0.000004537 0.000002441 9 1 -0.000010844 0.000029757 -0.000013516 10 1 -0.000010288 -0.000006648 -0.000002664 11 1 0.000001595 -0.000013612 -0.000013776 12 1 0.000017503 -0.000031329 0.000036768 13 6 0.000179445 -0.001729330 -0.000180832 14 1 0.000171796 -0.000306725 -0.000503855 15 1 -0.001386066 -0.000187310 0.000251081 16 1 0.000322251 0.001470067 0.000167335 17 6 -0.000416372 -0.000749079 -0.000817701 18 1 0.000322948 0.000837743 0.000102974 19 1 -0.000852915 0.000016860 0.000108571 20 1 0.000302305 -0.000386200 0.000337210 21 6 0.000165772 -0.000182810 0.000614107 22 1 -0.000594920 0.000171735 -0.000206704 23 1 0.000125139 -0.000436888 -0.000117727 24 1 0.000414129 0.000427694 -0.000212863 25 6 0.000308928 0.000128711 0.000292576 26 1 -0.000006051 0.000005634 -0.000002215 27 1 -0.000012656 -0.000000095 -0.000006072 28 6 0.000219623 0.000161807 0.000168479 29 1 -0.000003240 -0.000001871 0.000000743 30 1 -0.000004896 -0.000005465 -0.000001198 31 6 0.000181359 0.000168819 -0.000029927 32 1 -0.000003426 -0.000004113 0.000000934 33 6 0.000246582 0.000144917 0.000053751 34 6 0.000388389 0.000109543 0.000092180 35 1 0.000053307 0.000041881 -0.000049748 36 1 -0.000068719 0.000022218 -0.000008959 37 1 0.000005129 -0.000076299 -0.000006622 38 6 0.000181424 0.000115057 -0.000130168 39 1 -0.000003738 -0.000001125 -0.000003063 40 7 -0.000378123 0.000175797 0.000319386 41 1 0.000034468 -0.000048059 -0.000042349 42 1 -0.000008975 0.000009353 -0.000108294 43 1 0.000014424 -0.000021309 0.000017061 44 1 0.000008128 -0.000019077 -0.000024431 45 1 -0.000008474 -0.000002101 0.000000682 46 6 0.000059241 0.000085033 0.000006764 47 1 0.000003010 -0.000001659 -0.000000455 48 1 -0.000000903 -0.000002265 0.000001749 49 6 0.000033932 0.000003358 -0.000006057 50 6 0.000058678 -0.000081133 -0.000032217 51 1 0.000001639 -0.000007038 0.000000932 52 1 -0.000008955 0.000001893 -0.000003007 53 1 0.000000687 0.000004660 0.000004027 54 6 0.000001945 0.000014403 0.000010171 55 1 0.000001020 -0.000000331 0.000000113 56 6 -0.000009974 -0.000016348 0.000019423 57 1 0.000000527 0.000001463 -0.000000518 58 1 -0.000000031 0.000000683 -0.000000207 59 17 -0.000029065 -0.000036275 -0.000019160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729330 RMS 0.000293897 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 = 0.14394 NET REACTION COORDINATE UP TO THIS POINT = 4.30861 # 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 -4.998499 -0.500935 -0.395485 2 6 0 -1.976079 1.081763 0.003814 3 6 0 -1.852330 0.018404 0.813274 4 6 0 -1.742509 -1.363116 0.217037 5 6 0 -3.098044 -2.118346 0.190611 6 6 0 -4.066051 -1.427437 -0.728223 7 1 0 -1.941550 0.887890 -1.069699 8 1 0 -1.358163 -1.303175 -0.805992 9 1 0 -1.031140 -1.970641 0.787626 10 1 0 -2.904042 -3.141577 -0.156434 11 1 0 -3.488415 -2.195686 1.210323 12 1 0 -3.833715 -1.518983 -1.792400 13 6 0 -5.698812 0.298518 -1.455964 14 1 0 -5.435607 -0.022674 -2.466283 15 1 0 -6.789009 0.266552 -1.340384 16 1 0 -5.416584 1.353909 -1.357483 17 6 0 -5.366570 -0.142542 1.013796 18 1 0 -4.979955 0.857920 1.238222 19 1 0 -6.453227 -0.091212 1.139752 20 1 0 -4.954394 -0.819805 1.760289 21 6 0 -1.822726 0.073664 2.315076 22 1 0 -0.837553 -0.230162 2.687273 23 1 0 -2.036589 1.066034 2.712405 24 1 0 -2.545359 -0.621236 2.759572 25 6 0 -2.127772 2.528597 0.357061 26 1 0 -3.119113 2.877192 0.034057 27 1 0 -2.089618 2.684231 1.438059 28 6 0 -1.074877 3.413128 -0.341690 29 1 0 -1.187332 3.308772 -1.426373 30 1 0 -1.297047 4.460635 -0.101616 31 6 0 1.188131 2.561389 -0.847886 32 1 0 0.798283 2.395886 -1.853483 33 6 0 0.345300 3.089959 0.052121 34 6 0 0.701622 3.402278 1.478272 35 1 0 0.112465 2.799036 2.177995 36 1 0 1.753183 3.226232 1.703076 37 1 0 0.482840 4.451466 1.706903 38 6 0 2.610847 2.133412 -0.657698 39 1 0 2.990351 2.416866 0.327244 40 7 0 -6.093541 -3.540412 -0.784775 41 1 0 -5.642004 -4.215257 -1.402283 42 1 0 -6.185123 -3.949437 0.145036 43 1 0 -7.021468 -3.323343 -1.148536 44 1 0 -5.492450 -2.636607 -0.732153 45 1 0 3.237818 2.650150 -1.394447 46 6 0 2.769359 0.610792 -0.835554 47 1 0 2.118605 0.104801 -0.115559 48 1 0 2.406655 0.338015 -1.836681 49 6 0 4.184033 0.113422 -0.678967 50 6 0 5.166551 0.602744 -1.705021 51 1 0 5.412977 1.658190 -1.546758 52 1 0 6.101455 0.042383 -1.704908 53 1 0 4.735120 0.526754 -2.708517 54 6 0 4.486125 -0.714950 0.334017 55 1 0 3.686745 -1.016863 1.007860 56 6 0 5.816984 -1.292606 0.649713 57 1 0 6.076431 -1.151396 1.699513 58 1 0 6.620868 -0.895698 0.034084 59 17 0 5.828241 -3.093687 0.401597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2843562 0.0898234 0.0747452 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.3851795387 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000106 -0.000069 -0.000002 Rot= 1.000000 0.000002 -0.000005 -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) = -1298.95960508 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11334445D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624615 -0.000020285 -0.000068733 2 6 0.000164559 0.000115110 0.000194884 3 6 0.000088270 0.000159004 0.000039038 4 6 0.000001423 0.000146816 -0.000034678 5 6 -0.000060178 0.000108306 -0.000032724 6 6 0.000227631 -0.000173318 -0.000075332 7 1 0.000003035 -0.000005076 0.000002988 8 1 0.000013772 0.000005190 -0.000015548 9 1 0.000029548 -0.000027835 0.000019650 10 1 0.000000636 0.000007911 -0.000003868 11 1 0.000003411 0.000005746 0.000005769 12 1 0.000012578 0.000044626 0.000013193 13 6 -0.001455287 -0.000148979 -0.000365616 14 1 -0.000049380 0.000186442 0.000271976 15 1 0.000809937 0.000062483 -0.000176193 16 1 -0.000216981 -0.000992832 -0.000081517 17 6 -0.000096728 0.000501864 -0.000354105 18 1 -0.000396151 -0.000419245 -0.000148353 19 1 0.000076214 0.000006170 -0.000115565 20 1 0.000115945 -0.000369827 0.000315514 21 6 0.000149242 -0.000005528 0.000183245 22 1 -0.000143007 0.000031818 -0.000013093 23 1 0.000037426 -0.000175238 -0.000031263 24 1 0.000093562 0.000120741 -0.000042203 25 6 0.000280047 0.000159990 0.000267315 26 1 -0.000002093 -0.000010912 -0.000001614 27 1 0.000001334 -0.000002352 0.000002091 28 6 0.000212948 0.000150802 0.000186357 29 1 -0.000003207 -0.000002173 -0.000000150 30 1 -0.000002500 0.000000173 -0.000001865 31 6 0.000173327 0.000160629 -0.000021484 32 1 -0.000002666 -0.000000752 -0.000000160 33 6 0.000241230 0.000137682 0.000049263 34 6 0.000380814 0.000103613 0.000043941 35 1 0.000010113 0.000003450 -0.000014027 36 1 -0.000016651 0.000007638 -0.000004514 37 1 -0.000003691 -0.000021496 0.000000088 38 6 0.000177055 0.000110597 -0.000132408 39 1 -0.000002525 -0.000001527 -0.000002260 40 7 -0.000353491 -0.000027366 -0.000000459 41 1 -0.000000312 -0.000008514 0.000002952 42 1 0.000040361 0.000002362 0.000106858 43 1 0.000039038 0.000062189 0.000000119 44 1 -0.000069110 0.000042773 0.000052061 45 1 -0.000003754 -0.000003425 0.000000360 46 6 0.000065502 0.000082000 0.000008779 47 1 -0.000001405 -0.000000089 -0.000001810 48 1 -0.000002710 -0.000000867 0.000000922 49 6 0.000037175 0.000004941 -0.000006502 50 6 0.000063817 -0.000077519 -0.000029800 51 1 -0.000001933 -0.000006379 -0.000000118 52 1 -0.000008234 0.000001050 -0.000002396 53 1 -0.000001025 0.000002717 0.000003639 54 6 0.000010752 0.000016300 0.000011962 55 1 -0.000000919 0.000000553 -0.000000033 56 6 -0.000004571 -0.000012772 0.000016590 57 1 -0.000000692 0.000000517 -0.000000541 58 1 -0.000001468 0.000000018 -0.000001491 59 17 -0.000035419 -0.000037916 -0.000019131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455287 RMS 0.000194803 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 = 0.14569 NET REACTION COORDINATE UP TO THIS POINT = 4.45430 # 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 -5.003808 -0.504474 -0.397609 2 6 0 -1.973687 1.083678 0.005831 3 6 0 -1.850967 0.019623 0.814283 4 6 0 -1.742199 -1.361581 0.216821 5 6 0 -3.098023 -2.116469 0.190370 6 6 0 -4.066346 -1.427141 -0.728923 7 1 0 -1.939592 0.890519 -1.067841 8 1 0 -1.357982 -1.301031 -0.806271 9 1 0 -1.030881 -1.970006 0.786737 10 1 0 -2.903931 -3.139889 -0.156092 11 1 0 -3.488367 -2.193210 1.210128 12 1 0 -3.834391 -1.519413 -1.793088 13 6 0 -5.708546 0.289724 -1.459497 14 1 0 -5.443742 -0.031239 -2.468958 15 1 0 -6.796474 0.256536 -1.344818 16 1 0 -5.427628 1.342836 -1.363071 17 6 0 -5.371698 -0.145322 1.011155 18 1 0 -4.991596 0.855706 1.234501 19 1 0 -6.458784 -0.096683 1.134748 20 1 0 -4.959921 -0.823081 1.759446 21 6 0 -1.821148 0.073568 2.316183 22 1 0 -0.836621 -0.227711 2.688151 23 1 0 -2.037069 1.063691 2.714616 24 1 0 -2.541153 -0.622227 2.760115 25 6 0 -2.124392 2.530400 0.360116 26 1 0 -3.116039 2.879154 0.038212 27 1 0 -2.085191 2.685374 1.441170 28 6 0 -1.072162 3.414999 -0.339533 29 1 0 -1.185795 3.310555 -1.424109 30 1 0 -1.294200 4.462501 -0.099337 31 6 0 1.190382 2.563391 -0.848190 32 1 0 0.799550 2.398024 -1.853432 33 6 0 0.348449 3.091850 0.052723 34 6 0 0.705922 3.403462 1.478740 35 1 0 0.118683 2.798248 2.178303 36 1 0 1.757982 3.229315 1.702263 37 1 0 0.485084 4.451848 1.708767 38 6 0 2.613018 2.134707 -0.659026 39 1 0 2.993407 2.418657 0.325430 40 7 0 -6.096480 -3.540321 -0.783709 41 1 0 -5.646078 -4.215591 -1.401603 42 1 0 -6.186442 -3.948409 0.146850 43 1 0 -7.024551 -3.321968 -1.146113 44 1 0 -5.495658 -2.636624 -0.731791 45 1 0 3.239745 2.650374 -1.396698 46 6 0 2.770240 0.611779 -0.835602 47 1 0 2.119274 0.106921 -0.114996 48 1 0 2.406978 0.338423 -1.836377 49 6 0 4.184568 0.113465 -0.679032 50 6 0 5.167267 0.601909 -1.705331 51 1 0 5.414922 1.657021 -1.546815 52 1 0 6.101493 0.040456 -1.705803 53 1 0 4.735292 0.526789 -2.708648 54 6 0 4.486301 -0.714773 0.334173 55 1 0 3.686835 -1.016084 1.008185 56 6 0 5.816990 -1.292798 0.649889 57 1 0 6.076379 -1.151747 1.699721 58 1 0 6.620962 -0.895915 0.034360 59 17 0 5.828110 -3.093871 0.401531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2842026 0.0897595 0.0746960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.9535495950 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000101 -0.000085 -0.000018 Rot= 1.000000 0.000004 -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) = -1298.95966726 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11337260D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016290 -0.000653290 -0.000295156 2 6 0.000125059 0.000190756 0.000095158 3 6 0.000057514 0.000014853 0.000119826 4 6 0.000027975 0.000114958 -0.000013503 5 6 0.000086249 0.000196785 0.000026911 6 6 -0.000339009 0.000214738 -0.000114068 7 1 0.000005776 0.000009670 0.000002277 8 1 -0.000008656 0.000003233 0.000006101 9 1 -0.000012610 0.000021431 -0.000011716 10 1 -0.000006348 0.000002759 -0.000005754 11 1 -0.000009139 0.000007241 0.000003843 12 1 0.000024126 -0.000016741 0.000000597 13 6 -0.000064209 -0.001291647 -0.000375139 14 1 -0.000015632 -0.000071593 -0.000009494 15 1 -0.000589401 -0.000119164 0.000112787 16 1 0.000079230 0.000820178 0.000033440 17 6 -0.000962537 -0.001104249 -0.000059587 18 1 0.000365956 0.000586179 0.000175061 19 1 -0.000008870 -0.000094896 0.000052209 20 1 -0.000059756 0.000404462 -0.000307803 21 6 0.000071358 0.000059616 -0.000529259 22 1 0.000696427 -0.000247399 0.000191584 23 1 -0.000127784 0.000656252 0.000165437 24 1 -0.000525384 -0.000493395 0.000227000 25 6 0.000246063 0.000126414 0.000244178 26 1 0.000007071 0.000011742 0.000012350 27 1 0.000014753 0.000001175 0.000000201 28 6 0.000197957 0.000138258 0.000156159 29 1 0.000004827 0.000008042 0.000008997 30 1 0.000007226 0.000002147 0.000009041 31 6 0.000160911 0.000147677 -0.000020529 32 1 0.000004957 0.000006777 0.000001591 33 6 0.000225859 0.000129541 0.000052365 34 6 0.000319463 0.000089628 0.000014223 35 1 0.000000564 -0.000016300 0.000020794 36 1 0.000039450 0.000000755 -0.000001774 37 1 0.000004668 0.000016874 0.000004000 38 6 0.000159154 0.000098235 -0.000107408 39 1 0.000009766 0.000004622 -0.000006083 40 7 -0.000298277 0.000046026 0.000211878 41 1 -0.000021223 0.000021211 0.000008456 42 1 -0.000032018 -0.000006687 -0.000061725 43 1 -0.000053651 -0.000060028 0.000000733 44 1 0.000079030 0.000043965 -0.000000054 45 1 0.000000959 -0.000001403 -0.000004968 46 6 0.000059452 0.000075550 -0.000002703 47 1 0.000004598 0.000005724 0.000000657 48 1 0.000001856 0.000001354 0.000001588 49 6 0.000035799 0.000005032 -0.000006469 50 6 0.000047758 -0.000067018 -0.000027048 51 1 0.000006641 -0.000000265 -0.000001325 52 1 0.000002121 -0.000005857 -0.000001250 53 1 0.000001116 -0.000001928 -0.000002224 54 6 0.000009217 0.000016579 0.000009374 55 1 0.000001908 0.000002032 0.000000355 56 6 -0.000002347 -0.000014653 0.000011941 57 1 0.000000565 -0.000001313 0.000000483 58 1 0.000001552 -0.000001109 0.000000864 59 17 -0.000041791 -0.000033537 -0.000017419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291647 RMS 0.000228339 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 = 0.14742 NET REACTION COORDINATE UP TO THIS POINT = 4.60171 # 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 -5.006849 -0.508007 -0.399709 2 6 0 -1.972229 1.085751 0.007501 3 6 0 -1.850160 0.020799 0.815123 4 6 0 -1.742286 -1.359852 0.216333 5 6 0 -3.097870 -2.114724 0.190412 6 6 0 -4.067104 -1.427494 -0.729925 7 1 0 -1.938513 0.893527 -1.066332 8 1 0 -1.358967 -1.298368 -0.807024 9 1 0 -1.030501 -1.968678 0.785069 10 1 0 -2.903609 -3.138449 -0.155110 11 1 0 -3.488452 -2.190661 1.210146 12 1 0 -3.833936 -1.520339 -1.793676 13 6 0 -5.715206 0.281488 -1.462669 14 1 0 -5.447593 -0.038510 -2.471516 15 1 0 -6.804990 0.236424 -1.348674 16 1 0 -5.446741 1.340483 -1.366552 17 6 0 -5.378101 -0.148599 1.008546 18 1 0 -4.999928 0.855448 1.230433 19 1 0 -6.465031 -0.105592 1.133233 20 1 0 -4.961144 -0.820799 1.757240 21 6 0 -1.820020 0.073318 2.316963 22 1 0 -0.837044 -0.242556 2.689576 23 1 0 -2.023936 1.068444 2.715736 24 1 0 -2.551739 -0.615351 2.760173 25 6 0 -2.121356 2.532312 0.363024 26 1 0 -3.113221 2.882076 0.043036 27 1 0 -2.080321 2.686577 1.444112 28 6 0 -1.069595 3.416831 -0.337424 29 1 0 -1.184202 3.312904 -1.421915 30 1 0 -1.291113 4.464292 -0.096525 31 6 0 1.192467 2.565256 -0.848361 32 1 0 0.800867 2.400399 -1.853375 33 6 0 0.351323 3.093438 0.053454 34 6 0 0.710229 3.404557 1.479239 35 1 0 0.125227 2.797826 2.179285 36 1 0 1.762943 3.232040 1.701048 37 1 0 0.488193 4.452358 1.710404 38 6 0 2.615092 2.135999 -0.660368 39 1 0 2.996863 2.420719 0.323338 40 7 0 -6.099790 -3.539994 -0.782200 41 1 0 -5.650697 -4.215603 -1.400645 42 1 0 -6.188980 -3.948001 0.148360 43 1 0 -7.028197 -3.321229 -1.143482 44 1 0 -5.497419 -2.636503 -0.731106 45 1 0 3.241330 2.650487 -1.399294 46 6 0 2.771104 0.612783 -0.835621 47 1 0 2.120063 0.109115 -0.114275 48 1 0 2.407276 0.338821 -1.836017 49 6 0 4.185114 0.113597 -0.679114 50 6 0 5.168002 0.601081 -1.705696 51 1 0 5.416955 1.655885 -1.547210 52 1 0 6.101572 0.038526 -1.706539 53 1 0 4.735653 0.526484 -2.708881 54 6 0 4.486524 -0.714510 0.334298 55 1 0 3.687020 -1.015161 1.008551 56 6 0 5.817037 -1.292950 0.650034 57 1 0 6.076356 -1.152107 1.699911 58 1 0 6.621168 -0.896143 0.034663 59 17 0 5.827948 -3.093987 0.401433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2840564 0.0897008 0.0746499 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.5011683130 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000099 -0.000068 0.000000 Rot= 1.000000 0.000004 -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) = -1298.95972194 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11247896D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793393 0.000187321 -0.000044127 2 6 0.000150918 0.000116383 0.000201174 3 6 0.000093821 0.000160738 0.000007973 4 6 -0.000036508 0.000158371 -0.000073790 5 6 -0.000092072 0.000063667 -0.000028595 6 6 0.000490304 -0.000326194 -0.000016241 7 1 -0.000007015 -0.000006439 -0.000004649 8 1 0.000007626 0.000001526 -0.000005461 9 1 0.000012375 -0.000016803 0.000008577 10 1 0.000005539 -0.000004037 0.000015126 11 1 0.000002358 -0.000003105 -0.000003951 12 1 0.000000580 0.000022037 -0.000060249 13 6 -0.001427778 -0.000072462 -0.000047426 14 1 0.000109775 0.000054491 -0.000115611 15 1 0.000685160 0.000071217 -0.000098292 16 1 -0.000142649 -0.000908565 -0.000034943 17 6 -0.000009615 0.000302183 -0.000365244 18 1 -0.000318656 -0.000332037 -0.000120186 19 1 -0.000083685 0.000031483 -0.000015494 20 1 0.000094107 -0.000266379 0.000226672 21 6 0.000136380 -0.000222770 0.000995336 22 1 -0.001075798 0.000368686 -0.000331622 23 1 0.000206902 -0.000922294 -0.000238675 24 1 0.000788439 0.000749331 -0.000338883 25 6 0.000263154 0.000165406 0.000245828 26 1 -0.000011620 -0.000001681 0.000003644 27 1 -0.000003498 -0.000003260 -0.000003226 28 6 0.000208284 0.000159301 0.000187594 29 1 -0.000005623 0.000000912 -0.000010138 30 1 -0.000003469 -0.000002658 -0.000001779 31 6 0.000167940 0.000149988 -0.000015623 32 1 -0.000003280 -0.000002335 -0.000001196 33 6 0.000237727 0.000121746 0.000056260 34 6 0.000383605 0.000060890 -0.000006016 35 1 -0.000029441 -0.000034158 0.000033468 36 1 0.000028383 -0.000008035 -0.000005627 37 1 -0.000024062 0.000060099 0.000007352 38 6 0.000173778 0.000108219 -0.000126573 39 1 -0.000004475 -0.000001450 -0.000002762 40 7 -0.000084301 0.000286869 0.000147420 41 1 -0.000016959 -0.000010216 0.000008173 42 1 -0.000020910 -0.000038829 0.000018038 43 1 -0.000033456 -0.000008918 -0.000002814 44 1 -0.000145092 -0.000180586 -0.000014795 45 1 -0.000008260 -0.000002906 0.000000408 46 6 0.000070798 0.000079759 0.000004650 47 1 -0.000001913 -0.000003077 0.000002020 48 1 -0.000003562 -0.000002307 0.000000738 49 6 0.000043538 0.000007880 -0.000009270 50 6 0.000059909 -0.000082493 -0.000030837 51 1 0.000000795 0.000005196 0.000001971 52 1 0.000001263 -0.000003351 0.000000414 53 1 -0.000005061 0.000001518 -0.000005444 54 6 0.000018427 0.000021311 0.000011856 55 1 -0.000000310 0.000000144 -0.000000031 56 6 0.000001372 -0.000012144 0.000014105 57 1 -0.000001149 0.000001065 -0.000000272 58 1 -0.000000180 0.000001365 0.000000168 59 17 -0.000049466 -0.000039612 -0.000019128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427778 RMS 0.000245705 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 = 0.14731 NET REACTION COORDINATE UP TO THIS POINT = 4.74902 # 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 -5.012444 -0.512059 -0.402027 2 6 0 -1.970337 1.087692 0.009311 3 6 0 -1.849483 0.021957 0.815838 4 6 0 -1.742109 -1.358282 0.215895 5 6 0 -3.097632 -2.113179 0.190344 6 6 0 -4.066346 -1.427239 -0.730811 7 1 0 -1.937034 0.896332 -1.064717 8 1 0 -1.359239 -1.296142 -0.807606 9 1 0 -1.029963 -1.967508 0.783830 10 1 0 -2.903237 -3.137251 -0.154129 11 1 0 -3.488566 -2.188129 1.210019 12 1 0 -3.833630 -1.521035 -1.794688 13 6 0 -5.724454 0.272766 -1.466078 14 1 0 -5.451658 -0.044726 -2.475165 15 1 0 -6.812780 0.224194 -1.353942 16 1 0 -5.459296 1.330777 -1.368740 17 6 0 -5.383179 -0.151553 1.005968 18 1 0 -5.010635 0.854487 1.224933 19 1 0 -6.470106 -0.113160 1.132964 20 1 0 -4.961596 -0.819794 1.755422 21 6 0 -1.818960 0.073144 2.317838 22 1 0 -0.836630 -0.235840 2.688657 23 1 0 -2.027250 1.064362 2.717741 24 1 0 -2.543825 -0.617787 2.761077 25 6 0 -2.118227 2.534137 0.366057 26 1 0 -3.110385 2.884497 0.047565 27 1 0 -2.075808 2.687509 1.447217 28 6 0 -1.066997 3.418692 -0.335181 29 1 0 -1.182779 3.315050 -1.419612 30 1 0 -1.288209 4.466108 -0.093836 31 6 0 1.194583 2.567105 -0.848604 32 1 0 0.802030 2.402511 -1.853294 33 6 0 0.354316 3.095097 0.054148 34 6 0 0.714551 3.405561 1.479746 35 1 0 0.131624 2.796787 2.180045 36 1 0 1.768021 3.234954 1.699888 37 1 0 0.490434 4.452802 1.712225 38 6 0 2.617178 2.137237 -0.661752 39 1 0 3.000022 2.422599 0.321352 40 7 0 -6.102505 -3.538836 -0.780690 41 1 0 -5.654607 -4.214787 -1.399679 42 1 0 -6.191194 -3.947627 0.149616 43 1 0 -7.031615 -3.320578 -1.140938 44 1 0 -5.500344 -2.636467 -0.730631 45 1 0 3.242967 2.650636 -1.401784 46 6 0 2.772006 0.613717 -0.835641 47 1 0 2.120865 0.111182 -0.113575 48 1 0 2.407554 0.339076 -1.835633 49 6 0 4.185703 0.113659 -0.679194 50 6 0 5.168764 0.600198 -1.706056 51 1 0 5.418734 1.654784 -1.547605 52 1 0 6.101793 0.036739 -1.707174 53 1 0 4.736019 0.526062 -2.709115 54 6 0 4.486774 -0.714279 0.334463 55 1 0 3.687191 -1.014300 1.008905 56 6 0 5.817084 -1.293144 0.650249 57 1 0 6.076297 -1.152500 1.700175 58 1 0 6.621375 -0.896401 0.035043 59 17 0 5.827738 -3.094175 0.401391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2839282 0.0896403 0.0746043 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.1156319663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000054 -0.000056 -0.000008 Rot= 1.000000 0.000004 -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) = -1298.95978374 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11274747D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288831 -0.000778656 -0.000263677 2 6 0.000095204 0.000185657 0.000089274 3 6 0.000021989 0.000077294 0.000089465 4 6 0.000025574 0.000119805 -0.000013515 5 6 0.000073226 0.000173607 0.000026178 6 6 -0.000782992 0.000423257 0.000017063 7 1 0.000006795 0.000005538 0.000003555 8 1 -0.000002902 0.000001757 -0.000000201 9 1 0.000010477 0.000000395 0.000003664 10 1 -0.000006198 0.000004963 -0.000005811 11 1 0.000009021 0.000001819 -0.000013122 12 1 0.000028481 0.000023286 0.000034661 13 6 -0.000143050 -0.000849773 -0.000564273 14 1 -0.000208701 0.000060448 0.000345600 15 1 -0.000200503 -0.000093661 -0.000032205 16 1 -0.000039448 0.000237428 -0.000031020 17 6 -0.000429079 0.000018929 -0.000423230 18 1 -0.000065831 0.000062992 -0.000047028 19 1 -0.000075399 -0.000050453 -0.000048715 20 1 0.000129862 -0.000306876 0.000277561 21 6 0.000050575 0.000230727 -0.000635005 22 1 0.000812617 -0.000294190 0.000260847 23 1 -0.000142958 0.000609913 0.000156318 24 1 -0.000602987 -0.000558246 0.000263542 25 6 0.000232082 0.000139252 0.000244919 26 1 0.000007588 0.000001393 0.000004526 27 1 0.000008488 -0.000000385 0.000000346 28 6 0.000194446 0.000140025 0.000168804 29 1 0.000001588 0.000001873 0.000010070 30 1 0.000004119 0.000001530 0.000004402 31 6 0.000153308 0.000139159 -0.000017783 32 1 0.000001177 0.000002256 0.000002019 33 6 0.000217619 0.000117385 0.000057559 34 6 0.000335349 0.000082168 0.000078807 35 1 0.000036480 0.000032338 -0.000033675 36 1 -0.000035496 0.000013873 -0.000003192 37 1 0.000019626 -0.000047963 -0.000004640 38 6 0.000156129 0.000095935 -0.000113039 39 1 0.000003744 0.000001628 -0.000006373 40 7 -0.000548079 -0.000325123 0.000019714 41 1 0.000013850 0.000013287 -0.000004082 42 1 0.000045590 0.000049146 0.000045376 43 1 0.000103549 0.000050693 0.000026824 44 1 0.000055370 0.000201999 0.000069357 45 1 -0.000000045 -0.000001732 -0.000002319 46 6 0.000064609 0.000073660 -0.000000627 47 1 0.000003697 0.000004679 -0.000001325 48 1 0.000000751 0.000000523 0.000002727 49 6 0.000043691 0.000007961 -0.000007468 50 6 0.000056516 -0.000068331 -0.000033411 51 1 0.000001791 -0.000004204 -0.000001331 52 1 -0.000001433 -0.000001965 -0.000001800 53 1 0.000000820 -0.000000873 0.000000361 54 6 0.000018800 0.000021908 0.000009792 55 1 0.000000984 0.000001779 0.000000222 56 6 0.000004372 -0.000014116 0.000012687 57 1 0.000000216 -0.000000598 0.000000401 58 1 0.000000061 -0.000000816 0.000000533 59 17 -0.000053959 -0.000034307 -0.000018304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849773 RMS 0.000199239 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 = 0.14590 NET REACTION COORDINATE UP TO THIS POINT = 4.89492 # 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 -5.014799 -0.515173 -0.403940 2 6 0 -1.968826 1.090171 0.011060 3 6 0 -1.848784 0.023462 0.816589 4 6 0 -1.742588 -1.356289 0.215190 5 6 0 -3.097974 -2.111449 0.190254 6 6 0 -4.068833 -1.428110 -0.731268 7 1 0 -1.935932 0.899833 -1.063149 8 1 0 -1.360515 -1.293244 -0.808561 9 1 0 -1.029997 -1.966129 0.781963 10 1 0 -2.903112 -3.135706 -0.153410 11 1 0 -3.488321 -2.185997 1.210109 12 1 0 -3.835330 -1.522783 -1.794878 13 6 0 -5.731205 0.264311 -1.469526 14 1 0 -5.460261 -0.055222 -2.476725 15 1 0 -6.819793 0.207994 -1.356899 16 1 0 -5.474242 1.325014 -1.376716 17 6 0 -5.388455 -0.154425 1.003089 18 1 0 -5.024093 0.854174 1.220746 19 1 0 -6.476273 -0.122581 1.126788 20 1 0 -4.965589 -0.821675 1.755252 21 6 0 -1.817770 0.073134 2.318556 22 1 0 -0.836152 -0.245098 2.690042 23 1 0 -2.019368 1.066940 2.719240 24 1 0 -2.550010 -0.614006 2.760960 25 6 0 -2.114900 2.536412 0.369343 26 1 0 -3.107256 2.887799 0.052756 27 1 0 -2.070688 2.688789 1.450571 28 6 0 -1.064092 3.420842 -0.332665 29 1 0 -1.181037 3.317685 -1.416997 30 1 0 -1.284723 4.468232 -0.090643 31 6 0 1.196877 2.569151 -0.848779 32 1 0 0.803326 2.404989 -1.853142 33 6 0 0.357581 3.096883 0.055034 34 6 0 0.719388 3.406735 1.480383 35 1 0 0.138392 2.796721 2.180964 36 1 0 1.773298 3.237439 1.698962 37 1 0 0.494332 4.453372 1.714001 38 6 0 2.619476 2.138685 -0.663278 39 1 0 3.003731 2.424883 0.319031 40 7 0 -6.106475 -3.540257 -0.779423 41 1 0 -5.659049 -4.215882 -1.399064 42 1 0 -6.193729 -3.948029 0.151460 43 1 0 -7.035217 -3.320004 -1.138560 44 1 0 -5.503852 -2.637249 -0.729201 45 1 0 3.244700 2.650839 -1.404655 46 6 0 2.773040 0.614852 -0.835658 47 1 0 2.121842 0.113628 -0.112750 48 1 0 2.407908 0.339459 -1.835191 49 6 0 4.186399 0.113847 -0.679297 50 6 0 5.169629 0.599292 -1.706516 51 1 0 5.420858 1.653588 -1.548160 52 1 0 6.102001 0.034737 -1.707990 53 1 0 4.736441 0.525631 -2.709416 54 6 0 4.487109 -0.713908 0.334621 55 1 0 3.687464 -1.013160 1.009328 56 6 0 5.817185 -1.293306 0.650434 57 1 0 6.076300 -1.152920 1.700419 58 1 0 6.621672 -0.896674 0.035416 59 17 0 5.827470 -3.094307 0.401272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2837285 0.0895777 0.0745520 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.6397264675 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000137 -0.000111 -0.000015 Rot= 1.000000 0.000005 -0.000003 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95983590 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11179412D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001243658 0.000520770 -0.000007702 2 6 0.000118582 0.000125841 0.000164271 3 6 0.000043718 0.000118388 0.000002746 4 6 -0.000059259 0.000150572 -0.000080226 5 6 -0.000064358 0.000068930 -0.000011595 6 6 0.001101750 -0.000759103 -0.000317963 7 1 -0.000013641 -0.000000372 -0.000004615 8 1 -0.000005160 0.000002473 -0.000002836 9 1 -0.000013471 0.000005121 -0.000010115 10 1 -0.000002574 -0.000000762 -0.000000207 11 1 -0.000014499 -0.000003733 0.000026592 12 1 -0.000025379 -0.000023723 -0.000005305 13 6 -0.001058907 -0.000606821 0.000302678 14 1 0.000330305 -0.000166424 -0.000619535 15 1 0.000149764 0.000050937 0.000091231 16 1 0.000033210 -0.000041712 0.000060882 17 6 -0.000613726 -0.001013151 0.000184776 18 1 0.000226023 0.000310513 0.000165586 19 1 0.000054635 -0.000034554 0.000045776 20 1 -0.000166713 0.000595201 -0.000510701 21 6 0.000095278 -0.000233519 0.000475908 22 1 -0.000520218 0.000188693 -0.000178109 23 1 0.000093704 -0.000314784 -0.000083189 24 1 0.000365650 0.000339474 -0.000164518 25 6 0.000240991 0.000149924 0.000236298 26 1 -0.000008569 0.000007651 0.000001274 27 1 -0.000001024 -0.000000599 -0.000004732 28 6 0.000196659 0.000151749 0.000180969 29 1 -0.000001441 0.000001954 -0.000004519 30 1 -0.000000050 -0.000001186 -0.000000509 31 6 0.000152442 0.000136255 -0.000012537 32 1 -0.000000916 -0.000000628 0.000000753 33 6 0.000222842 0.000111574 0.000058292 34 6 0.000350510 0.000068872 0.000003324 35 1 -0.000024036 -0.000027373 0.000028932 36 1 0.000029420 -0.000009482 -0.000001872 37 1 -0.000010989 0.000038187 0.000004857 38 6 0.000160371 0.000098571 -0.000122531 39 1 -0.000000828 -0.000000490 -0.000002269 40 7 0.000043809 0.000413150 0.000261432 41 1 -0.000039250 -0.000010718 0.000014757 42 1 -0.000060670 -0.000078090 -0.000035947 43 1 -0.000155552 -0.000086662 -0.000036518 44 1 -0.000043143 -0.000221442 -0.000057111 45 1 -0.000006271 -0.000002735 0.000001153 46 6 0.000069187 0.000073170 0.000003845 47 1 0.000000573 -0.000000986 -0.000000212 48 1 -0.000000890 -0.000000246 0.000000865 49 6 0.000046412 0.000009300 -0.000008887 50 6 0.000060586 -0.000076154 -0.000036593 51 1 0.000000887 0.000000214 -0.000000982 52 1 -0.000002363 0.000000086 -0.000000394 53 1 -0.000000692 0.000000598 -0.000000392 54 6 0.000023003 0.000024571 0.000012380 55 1 0.000001180 0.000000696 -0.000000410 56 6 0.000005542 -0.000011972 0.000014588 57 1 0.000000438 0.000000114 -0.000000991 58 1 0.000000604 -0.000000029 -0.000000999 59 17 -0.000059828 -0.000036100 -0.000019141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243658 RMS 0.000239359 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 = 0.14796 NET REACTION COORDINATE UP TO THIS POINT = 5.04288 # 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 -5.021131 -0.519486 -0.406166 2 6 0 -1.967430 1.092329 0.012717 3 6 0 -1.848403 0.024811 0.817133 4 6 0 -1.742474 -1.354465 0.214604 5 6 0 -3.097338 -2.110063 0.190422 6 6 0 -4.067100 -1.428211 -0.732424 7 1 0 -1.935425 0.902915 -1.061714 8 1 0 -1.361539 -1.290581 -0.809514 9 1 0 -1.028989 -1.964300 0.780139 10 1 0 -2.902200 -3.134618 -0.152284 11 1 0 -3.488353 -2.183717 1.210154 12 1 0 -3.833715 -1.523367 -1.795888 13 6 0 -5.739312 0.255999 -1.472673 14 1 0 -5.459208 -0.059017 -2.481376 15 1 0 -6.827591 0.194050 -1.363117 16 1 0 -5.488211 1.318069 -1.375086 17 6 0 -5.395309 -0.158003 1.000793 18 1 0 -5.033895 0.853877 1.215706 19 1 0 -6.482526 -0.132334 1.128867 20 1 0 -4.964067 -0.817326 1.752090 21 6 0 -1.817123 0.073025 2.319201 22 1 0 -0.836448 -0.245441 2.689710 23 1 0 -2.017445 1.066213 2.720648 24 1 0 -2.548858 -0.613247 2.761306 25 6 0 -2.111977 2.538461 0.372208 26 1 0 -3.104412 2.890792 0.056833 27 1 0 -2.066656 2.690057 1.453481 28 6 0 -1.061398 3.422736 -0.330393 29 1 0 -1.179390 3.319905 -1.414664 30 1 0 -1.281575 4.470118 -0.087944 31 6 0 1.198987 2.570871 -0.848949 32 1 0 0.804452 2.406962 -1.852967 33 6 0 0.360604 3.098416 0.055826 34 6 0 0.723764 3.407701 1.480951 35 1 0 0.143077 2.797696 2.181746 36 1 0 1.777711 3.237934 1.698666 37 1 0 0.499186 4.454287 1.715100 38 6 0 2.621578 2.139859 -0.664650 39 1 0 3.006923 2.426685 0.317052 40 7 0 -6.108883 -3.539048 -0.777648 41 1 0 -5.663185 -4.215719 -1.397403 42 1 0 -6.196148 -3.947443 0.152999 43 1 0 -7.038359 -3.319556 -1.136122 44 1 0 -5.505236 -2.637458 -0.728984 45 1 0 3.246306 2.651026 -1.407088 46 6 0 2.774056 0.615756 -0.835756 47 1 0 2.122754 0.115589 -0.112210 48 1 0 2.408384 0.339750 -1.834926 49 6 0 4.187112 0.113916 -0.679426 50 6 0 5.170461 0.598365 -1.706996 51 1 0 5.422383 1.652551 -1.549016 52 1 0 6.102453 0.033209 -1.708511 53 1 0 4.736992 0.524714 -2.709770 54 6 0 4.487500 -0.713628 0.334766 55 1 0 3.687795 -1.012199 1.009700 56 6 0 5.817352 -1.293537 0.650574 57 1 0 6.076474 -1.153344 1.700578 58 1 0 6.621986 -0.897083 0.035630 59 17 0 5.827198 -3.094534 0.401203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2835964 0.0895169 0.0745055 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.2040396249 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114734/Gau-3353238.chk" B after Tr= -0.000020 -0.000028 -0.000002 Rot= 1.000000 0.000004 -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) = -1298.95988859 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11172159D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931288 -0.001212257 -0.000324859 2 6 0.000062209 0.000198202 0.000068738 3 6 0.000032866 0.000063075 0.000082477 4 6 0.000022848 0.000139988 -0.000039865 5 6 0.000038127 0.000109427 0.000016327 6 6 -0.001370333 0.000863803 0.000323417 7 1 0.000017449 0.000003493 0.000011382 8 1 0.000013456 0.000005594 -0.000002512 9 1 0.000027223 -0.000010419 0.000016700 10 1 0.000007001 0.000001854 0.000007445 11 1 0.000005941 0.000013858 -0.000025351 12 1 0.000046754 0.000030722 -0.000027116 13 6 -0.000099430 -0.000486107 -0.000932435 14 1 -0.000418944 0.000227062 0.000806804 15 1 -0.000027060 -0.000087106 -0.000133630 16 1 -0.000105032 -0.000181727 -0.000110201 17 6 -0.000130484 0.000594493 -0.000511760 18 1 -0.000332924 -0.000395152 -0.000193552 19 1 -0.000043392 -0.000000540 -0.000013872 20 1 0.000141307 -0.000519622 0.000452479 21 6 0.000041218 0.000108914 -0.000054660 22 1 0.000128224 -0.000058997 0.000047748 23 1 -0.000019316 0.000021834 0.000010488 24 1 -0.000079298 -0.000067122 0.000040825 25 6 0.000199559 0.000154268 0.000213734 26 1 0.000007856 -0.000004917 0.000009591 27 1 0.000009510 -0.000000439 0.000006704 28 6 0.000188750 0.000137079 0.000162064 29 1 0.000002207 0.000005391 0.000005873 30 1 0.000003191 0.000001524 0.000006301 31 6 0.000142311 0.000122080 -0.000007440 32 1 0.000002511 0.000004256 0.000000512 33 6 0.000209375 0.000104172 0.000060148 34 6 0.000310232 0.000061665 -0.000014610 35 1 -0.000032843 -0.000042088 0.000045081 36 1 0.000070371 -0.000011944 0.000001960 37 1 -0.000008393 0.000061756 0.000007964 38 6 0.000145623 0.000087561 -0.000100608 39 1 0.000005394 0.000002625 -0.000005764 40 7 -0.000432491 -0.000254293 0.000064632 41 1 0.000020352 -0.000011343 -0.000011109 42 1 0.000029091 0.000046199 0.000013941 43 1 0.000087638 0.000049835 0.000034111 44 1 -0.000002617 0.000135383 0.000045799 45 1 0.000001690 -0.000000991 -0.000004974 46 6 0.000068811 0.000068809 -0.000004749 47 1 0.000001704 0.000003405 0.000001398 48 1 0.000000009 -0.000000285 0.000000806 49 6 0.000048187 0.000009580 -0.000009964 50 6 0.000053911 -0.000065728 -0.000034360 51 1 0.000003192 0.000001294 -0.000000600 52 1 0.000003765 -0.000005849 -0.000000187 53 1 -0.000001001 -0.000002581 -0.000003761 54 6 0.000026096 0.000025709 0.000008951 55 1 0.000000639 0.000001534 0.000000645 56 6 0.000010519 -0.000012938 0.000009015 57 1 -0.000000127 -0.000000074 0.000000804 58 1 0.000000183 -0.000000231 0.000000798 59 17 -0.000064905 -0.000033687 -0.000017723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370333 RMS 0.000232782 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 = 0.14587 NET REACTION COORDINATE UP TO THIS POINT = 5.18875 # 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 -5.022298 -0.522621 -0.408210 2 6 0 -1.966189 1.094782 0.014328 3 6 0 -1.848172 0.026202 0.817709 4 6 0 -1.743126 -1.352516 0.213717 5 6 0 -3.098036 -2.108509 0.190237 6 6 0 -4.070116 -1.428918 -0.732815 7 1 0 -1.933903 0.906571 -1.060252 8 1 0 -1.362670 -1.287624 -0.810553 9 1 0 -1.029158 -1.962855 0.778289 10 1 0 -2.902323 -3.133326 -0.151270 11 1 0 -3.488436 -2.181175 1.210192 12 1 0 -3.835544 -1.525174 -1.796105 13 6 0 -5.746279 0.247453 -1.476279 14 1 0 -5.471548 -0.071155 -2.481843 15 1 0 -6.834613 0.177842 -1.365257 16 1 0 -5.502744 1.311290 -1.385833 17 6 0 -5.399170 -0.160502 0.997789 18 1 0 -5.049567 0.854447 1.209374 19 1 0 -6.486998 -0.144017 1.124786 20 1 0 -4.964380 -0.816520 1.752154 21 6 0 -1.816193 0.073070 2.319803 22 1 0 -0.835539 -0.246147 2.689559 23 1 0 -2.016132 1.065551 2.722494 24 1 0 -2.547687 -0.613303 2.761709 25 6 0 -2.108810 2.540704 0.375565 26 1 0 -3.101457 2.894291 0.062540 27 1 0 -2.061206 2.691059 1.456961 28 6 0 -1.058611 3.424908 -0.327711 29 1 0 -1.177699 3.323024 -1.411920 30 1 0 -1.277976 4.472229 -0.084159 31 6 0 1.201153 2.572810 -0.848985 32 1 0 0.805729 2.409620 -1.852758 33 6 0 0.363706 3.100022 0.056864 34 6 0 0.728677 3.408668 1.481697 35 1 0 0.150003 2.797252 2.183263 36 1 0 1.783476 3.239977 1.697340 37 1 0 0.503405 4.455018 1.717030 38 6 0 2.623801 2.141263 -0.666177 39 1 0 3.010886 2.429081 0.314558 40 7 0 -6.112679 -3.540121 -0.776208 41 1 0 -5.667469 -4.216760 -1.396351 42 1 0 -6.198709 -3.947769 0.154865 43 1 0 -7.042318 -3.319921 -1.133424 44 1 0 -5.509220 -2.638118 -0.727934 45 1 0 3.247799 2.651111 -1.410185 46 6 0 2.775086 0.616855 -0.835733 47 1 0 2.123787 0.118013 -0.111285 48 1 0 2.408727 0.340066 -1.834431 49 6 0 4.187829 0.114138 -0.679505 50 6 0 5.171347 0.597408 -1.707473 51 1 0 5.424389 1.651391 -1.549926 52 1 0 6.102773 0.031271 -1.709074 53 1 0 4.737576 0.523787 -2.710127 54 6 0 4.487882 -0.713193 0.334965 55 1 0 3.688137 -1.010939 1.010213 56 6 0 5.817483 -1.293683 0.650782 57 1 0 6.076533 -1.153776 1.700842 58 1 0 6.622340 -0.897401 0.036021 59 17 0 5.826855 -3.094646 0.401103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2834122 0.0894576 0.0744563 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.8037143960 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000128 -0.000114 -0.000013 Rot= 1.000000 0.000010 -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) = -1298.95993294 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11099069D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001953612 0.001084503 0.000093311 2 6 0.000109787 0.000116351 0.000185705 3 6 -0.000016528 0.000191727 -0.000031933 4 6 -0.000083708 0.000127079 -0.000072720 5 6 -0.000034542 0.000137856 -0.000007037 6 6 0.001664757 -0.001203812 -0.000488286 7 1 -0.000025231 -0.000010967 -0.000024461 8 1 -0.000024128 -0.000012336 0.000004587 9 1 -0.000030334 0.000004826 -0.000018240 10 1 -0.000024577 -0.000004801 -0.000011983 11 1 0.000003951 -0.000029664 0.000019736 12 1 -0.000066142 -0.000023673 0.000028038 13 6 -0.001326046 -0.000699825 0.000816841 14 1 0.000570419 -0.000310876 -0.001131906 15 1 0.000312031 0.000127049 0.000175749 16 1 0.000076185 0.000040978 0.000104124 17 6 -0.000560999 -0.000818463 0.000007756 18 1 0.000233394 0.000415994 0.000171666 19 1 0.000042708 -0.000041294 -0.000066084 20 1 -0.000054134 0.000316507 -0.000264424 21 6 0.000075598 -0.000006666 -0.000119606 22 1 0.000178203 -0.000059377 0.000048367 23 1 -0.000036048 0.000192123 0.000033500 24 1 -0.000170278 -0.000149925 0.000062998 25 6 0.000246511 0.000151019 0.000258147 26 1 -0.000021887 0.000003006 -0.000009688 27 1 -0.000013248 -0.000010168 -0.000024735 28 6 0.000198760 0.000163237 0.000206021 29 1 -0.000011181 -0.000006414 -0.000012074 30 1 -0.000010221 -0.000010138 -0.000008716 31 6 0.000153705 0.000133521 -0.000011285 32 1 -0.000007790 -0.000009083 0.000000260 33 6 0.000222692 0.000099888 0.000073896 34 6 0.000398102 0.000053861 0.000100264 35 1 0.000026825 0.000044549 -0.000047853 36 1 -0.000090798 0.000011223 -0.000009240 37 1 -0.000002609 -0.000054509 -0.000012140 38 6 0.000168009 0.000101668 -0.000137830 39 1 -0.000013932 -0.000006369 -0.000000933 40 7 -0.000187260 0.000158632 0.000200925 41 1 -0.000004015 0.000002005 -0.000002946 42 1 0.000000613 -0.000024653 -0.000004169 43 1 -0.000034902 -0.000029392 -0.000025575 44 1 -0.000010987 -0.000131660 -0.000018564 45 1 -0.000017734 -0.000005553 0.000009797 46 6 0.000075243 0.000073450 0.000006961 47 1 -0.000002300 -0.000006537 -0.000001200 48 1 -0.000004452 -0.000002412 0.000002546 49 6 0.000054417 0.000011268 -0.000010629 50 6 0.000069671 -0.000089349 -0.000046171 51 1 -0.000004693 0.000001292 0.000001997 52 1 -0.000006808 0.000005924 0.000001012 53 1 -0.000003692 0.000004519 0.000000999 54 6 0.000032641 0.000030959 0.000014315 55 1 -0.000000179 -0.000001519 -0.000001363 56 6 0.000013098 -0.000011534 0.000013322 57 1 -0.000000970 0.000001916 -0.000001185 58 1 -0.000000748 0.000002263 -0.000000927 59 17 -0.000070610 -0.000038229 -0.000018937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953612 RMS 0.000307620 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 = 0.14648 NET REACTION COORDINATE UP TO THIS POINT = 5.33523 # 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 -5.028911 -0.526386 -0.410164 2 6 0 -1.964969 1.097221 0.015849 3 6 0 -1.847796 0.027876 0.818064 4 6 0 -1.743179 -1.350453 0.212945 5 6 0 -3.097286 -2.107025 0.190438 6 6 0 -4.068719 -1.429491 -0.733612 7 1 0 -1.934080 0.909898 -1.059003 8 1 0 -1.364360 -1.284763 -0.811847 9 1 0 -1.028125 -1.960771 0.775987 10 1 0 -2.901363 -3.132076 -0.150408 11 1 0 -3.487905 -2.179460 1.210350 12 1 0 -3.835406 -1.526706 -1.796979 13 6 0 -5.753910 0.239332 -1.479208 14 1 0 -5.469635 -0.075381 -2.487086 15 1 0 -6.841047 0.166498 -1.370364 16 1 0 -5.514476 1.303871 -1.384746 17 6 0 -5.405903 -0.163738 0.995546 18 1 0 -5.061418 0.854430 1.205405 19 1 0 -6.493711 -0.153792 1.123313 20 1 0 -4.965430 -0.815082 1.750133 21 6 0 -1.815616 0.073085 2.320213 22 1 0 -0.836030 -0.252128 2.690099 23 1 0 -2.010689 1.067035 2.723447 24 1 0 -2.551870 -0.610295 2.761273 25 6 0 -2.105893 2.542965 0.378460 26 1 0 -3.098626 2.897608 0.066702 27 1 0 -2.057279 2.692312 1.459888 28 6 0 -1.055803 3.426958 -0.325259 29 1 0 -1.176054 3.325473 -1.409417 30 1 0 -1.274689 4.474245 -0.081216 31 6 0 1.203277 2.574492 -0.849147 32 1 0 0.806690 2.411448 -1.852492 33 6 0 0.366855 3.101548 0.057749 34 6 0 0.733225 3.409597 1.482337 35 1 0 0.154997 2.798105 2.183958 36 1 0 1.787952 3.240720 1.697142 37 1 0 0.508069 4.455734 1.718226 38 6 0 2.625944 2.142446 -0.667665 39 1 0 3.014104 2.430991 0.312422 40 7 0 -6.115358 -3.540303 -0.774618 41 1 0 -5.671467 -4.217567 -1.395057 42 1 0 -6.201273 -3.947801 0.156513 43 1 0 -7.044833 -3.318876 -1.131461 44 1 0 -5.510701 -2.639395 -0.726980 45 1 0 3.249286 2.651299 -1.412831 46 6 0 2.776212 0.617762 -0.835785 47 1 0 2.124892 0.120035 -0.110575 48 1 0 2.409170 0.340199 -1.834026 49 6 0 4.188674 0.114228 -0.679657 50 6 0 5.172266 0.596442 -1.708037 51 1 0 5.426017 1.650310 -1.550816 52 1 0 6.103286 0.029677 -1.709723 53 1 0 4.738116 0.522917 -2.710533 54 6 0 4.488423 -0.712838 0.335125 55 1 0 3.688616 -1.009841 1.010628 56 6 0 5.817765 -1.293916 0.650928 57 1 0 6.076794 -1.154217 1.701016 58 1 0 6.622791 -0.897832 0.036257 59 17 0 5.826547 -3.094888 0.401029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832513 0.0893952 0.0744062 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.3197112681 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000039 -0.000050 -0.000012 Rot= 1.000000 0.000001 -0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95998357 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11043710D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157122 -0.001316992 -0.000327063 2 6 0.000040579 0.000217596 0.000038414 3 6 0.000044285 0.000012473 0.000083399 4 6 0.000018517 0.000171318 -0.000072550 5 6 0.000018276 0.000042979 0.000032160 6 6 -0.001390414 0.000888871 0.000195248 7 1 0.000016039 0.000003660 0.000021247 8 1 0.000026517 0.000008046 -0.000004754 9 1 0.000026115 -0.000007780 0.000019026 10 1 0.000020950 0.000006970 0.000005179 11 1 -0.000010574 0.000025207 -0.000003272 12 1 0.000055722 0.000010719 0.000026414 13 6 0.000283339 -0.000648679 -0.001135487 14 1 -0.000476226 0.000232539 0.000941224 15 1 -0.000413891 -0.000123597 -0.000110956 16 1 -0.000006334 0.000107414 -0.000057027 17 6 -0.000458160 -0.000203854 -0.000100721 18 1 -0.000043622 -0.000158154 -0.000042842 19 1 0.000042460 0.000015033 0.000089251 20 1 -0.000071342 0.000105332 -0.000096654 21 6 0.000036318 -0.000100488 0.000308021 22 1 -0.000344378 0.000125116 -0.000104064 23 1 0.000059636 -0.000257868 -0.000053501 24 1 0.000276945 0.000247965 -0.000115832 25 6 0.000183535 0.000157002 0.000207249 26 1 0.000015929 -0.000009942 0.000000696 27 1 0.000003800 0.000005011 0.000010951 28 6 0.000182660 0.000137118 0.000161589 29 1 0.000004999 0.000002003 0.000007416 30 1 0.000002529 0.000002741 0.000001042 31 6 0.000128649 0.000112902 -0.000005861 32 1 0.000003482 0.000002140 0.000001366 33 6 0.000198321 0.000097262 0.000059581 34 6 0.000296912 0.000071871 0.000012595 35 1 -0.000019603 -0.000023449 0.000023385 36 1 0.000042837 -0.000007272 0.000005249 37 1 0.000001945 0.000018418 0.000003111 38 6 0.000134157 0.000081637 -0.000106385 39 1 0.000003758 0.000000431 -0.000001904 40 7 -0.000193660 -0.000042991 0.000132394 41 1 -0.000016072 -0.000009938 0.000012483 42 1 -0.000021841 -0.000027808 0.000001884 43 1 -0.000044699 -0.000020175 -0.000002258 44 1 0.000027072 0.000057987 -0.000004363 45 1 0.000005190 -0.000000283 -0.000002325 46 6 0.000065454 0.000063374 -0.000001481 47 1 0.000003549 0.000002213 -0.000001594 48 1 0.000002155 0.000000422 0.000001130 49 6 0.000049181 0.000009999 -0.000008976 50 6 0.000052133 -0.000064148 -0.000040123 51 1 0.000000949 -0.000001552 -0.000001494 52 1 0.000002152 -0.000002372 -0.000001708 53 1 0.000001380 -0.000001877 -0.000000091 54 6 0.000030116 0.000028895 0.000010350 55 1 0.000001642 0.000000146 -0.000000214 56 6 0.000014061 -0.000012099 0.000009457 57 1 0.000001400 -0.000000640 -0.000000276 58 1 0.000000532 -0.000001691 -0.000000637 59 17 -0.000072485 -0.000029160 -0.000017097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390414 RMS 0.000243659 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 = 0.14400 NET REACTION COORDINATE UP TO THIS POINT = 5.47923 # 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 -5.030662 -0.530129 -0.412297 2 6 0 -1.963867 1.099840 0.017517 3 6 0 -1.847843 0.029336 0.818601 4 6 0 -1.743809 -1.348323 0.211988 5 6 0 -3.097808 -2.105636 0.190288 6 6 0 -4.070972 -1.430140 -0.734424 7 1 0 -1.932763 0.913762 -1.057481 8 1 0 -1.365411 -1.281594 -0.812944 9 1 0 -1.028113 -1.958918 0.774104 10 1 0 -2.900978 -3.130850 -0.149407 11 1 0 -3.488142 -2.176912 1.210368 12 1 0 -3.835773 -1.528020 -1.797262 13 6 0 -5.760315 0.230902 -1.482870 14 1 0 -5.479572 -0.086150 -2.487774 15 1 0 -6.848540 0.149624 -1.373901 16 1 0 -5.528659 1.297804 -1.392648 17 6 0 -5.411308 -0.166979 0.992653 18 1 0 -5.075132 0.854748 1.199120 19 1 0 -6.498930 -0.166180 1.122412 20 1 0 -4.964006 -0.810924 1.748495 21 6 0 -1.815174 0.073149 2.320807 22 1 0 -0.836033 -0.250672 2.689584 23 1 0 -2.010627 1.065718 2.725236 24 1 0 -2.549307 -0.610613 2.761731 25 6 0 -2.102830 2.545402 0.381784 26 1 0 -3.095506 2.901287 0.071579 27 1 0 -2.052653 2.693717 1.463320 28 6 0 -1.052855 3.429182 -0.322453 29 1 0 -1.174140 3.328453 -1.406534 30 1 0 -1.270907 4.476468 -0.077569 31 6 0 1.205472 2.576359 -0.849167 32 1 0 0.807879 2.413901 -1.852197 33 6 0 0.370098 3.103128 0.058874 34 6 0 0.738203 3.410531 1.483172 35 1 0 0.160255 2.799380 2.185261 36 1 0 1.793038 3.240718 1.696883 37 1 0 0.514362 4.456771 1.719609 38 6 0 2.628187 2.143778 -0.669207 39 1 0 3.017913 2.433181 0.310014 40 7 0 -6.118723 -3.540812 -0.772713 41 1 0 -5.675926 -4.218885 -1.393025 42 1 0 -6.204010 -3.948082 0.158643 43 1 0 -7.048898 -3.320161 -1.128612 44 1 0 -5.513681 -2.640062 -0.726498 45 1 0 3.250884 2.651446 -1.415755 46 6 0 2.777326 0.618812 -0.835854 47 1 0 2.126014 0.122320 -0.109816 48 1 0 2.409670 0.340486 -1.833648 49 6 0 4.189479 0.114422 -0.679803 50 6 0 5.173161 0.595420 -1.708668 51 1 0 5.427764 1.649166 -1.552070 52 1 0 6.103756 0.027932 -1.710358 53 1 0 4.738724 0.521679 -2.711022 54 6 0 4.488927 -0.712358 0.335307 55 1 0 3.689110 -1.008524 1.011156 56 6 0 5.818004 -1.294087 0.651046 57 1 0 6.077112 -1.154650 1.701148 58 1 0 6.623223 -0.898305 0.036434 59 17 0 5.826103 -3.095031 0.400911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2830705 0.0893355 0.0743571 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.9182589197 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000092 -0.000088 -0.000004 Rot= 1.000000 0.000012 -0.000006 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96002750 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10964459D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529941 0.000695062 0.000031131 2 6 0.000086266 0.000112470 0.000169095 3 6 -0.000032636 0.000202434 -0.000030263 4 6 -0.000066941 0.000108827 -0.000060092 5 6 -0.000026609 0.000156942 -0.000037504 6 6 0.001119946 -0.000852920 -0.000153651 7 1 -0.000010739 -0.000009891 -0.000022039 8 1 -0.000026049 -0.000011521 0.000009180 9 1 -0.000022640 0.000003313 -0.000015327 10 1 -0.000025961 -0.000015607 0.000000149 11 1 0.000005634 -0.000027455 -0.000000525 12 1 -0.000044318 0.000007162 -0.000049003 13 6 -0.001405691 -0.000491713 0.000636619 14 1 0.000441819 -0.000184501 -0.000851897 15 1 0.000571565 0.000171961 0.000105250 16 1 -0.000000179 -0.000207743 0.000005749 17 6 -0.000149775 0.000201039 -0.000323804 18 1 -0.000147659 -0.000168760 -0.000050284 19 1 0.000052325 0.000016394 -0.000089362 20 1 0.000095343 -0.000251542 0.000235850 21 6 0.000029850 0.000151224 -0.000271303 22 1 0.000372257 -0.000138810 0.000111970 23 1 -0.000071885 0.000239901 0.000051606 24 1 -0.000289229 -0.000257311 0.000126939 25 6 0.000216513 0.000150789 0.000218066 26 1 -0.000029081 0.000004557 -0.000002395 27 1 -0.000005796 -0.000011433 -0.000015383 28 6 0.000189693 0.000150480 0.000189037 29 1 -0.000009295 -0.000002276 -0.000012512 30 1 -0.000008542 -0.000009185 -0.000002994 31 6 0.000141886 0.000115701 0.000000092 32 1 -0.000004958 -0.000003442 -0.000000288 33 6 0.000210407 0.000090192 0.000072002 34 6 0.000348969 0.000043271 0.000006899 35 1 -0.000038915 -0.000033351 0.000036023 36 1 0.000023167 -0.000014447 -0.000007010 37 1 -0.000024645 0.000050047 0.000001195 38 6 0.000153114 0.000086851 -0.000114719 39 1 -0.000007837 -0.000003143 -0.000000093 40 7 -0.000330906 -0.000082560 0.000132244 41 1 0.000033263 0.000003041 -0.000018984 42 1 0.000039333 0.000046134 0.000000211 43 1 0.000079923 0.000033470 0.000014304 44 1 -0.000039828 -0.000046382 0.000023494 45 1 -0.000014574 -0.000004538 0.000005536 46 6 0.000076986 0.000065338 0.000002031 47 1 -0.000005431 -0.000005138 0.000000490 48 1 -0.000004927 -0.000001127 -0.000000143 49 6 0.000056372 0.000011410 -0.000013079 50 6 0.000064669 -0.000080342 -0.000046162 51 1 -0.000002587 0.000004317 0.000001371 52 1 -0.000004348 0.000001884 0.000003048 53 1 -0.000004300 0.000001855 -0.000000977 54 6 0.000039659 0.000032442 0.000011908 55 1 -0.000001803 -0.000000663 -0.000000395 56 6 0.000020435 -0.000010195 0.000006807 57 1 -0.000001991 0.000002461 -0.000000515 58 1 -0.000001966 0.000002895 -0.000000701 59 17 -0.000077412 -0.000037869 -0.000016892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529941 RMS 0.000243481 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 = 0.14632 NET REACTION COORDINATE UP TO THIS POINT = 5.62555 # 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 -5.036586 -0.534005 -0.414448 2 6 0 -1.962572 1.102563 0.019015 3 6 0 -1.847642 0.031239 0.818927 4 6 0 -1.744142 -1.346079 0.211179 5 6 0 -3.097471 -2.103949 0.190346 6 6 0 -4.070749 -1.430846 -0.735031 7 1 0 -1.932270 0.917413 -1.056228 8 1 0 -1.367067 -1.278630 -0.814160 9 1 0 -1.027552 -1.956730 0.771991 10 1 0 -2.900389 -3.129480 -0.148449 11 1 0 -3.487835 -2.174941 1.210429 12 1 0 -3.836598 -1.529748 -1.798086 13 6 0 -5.768512 0.222406 -1.485986 14 1 0 -5.482388 -0.092727 -2.492347 15 1 0 -6.854684 0.139987 -1.377029 16 1 0 -5.539487 1.289322 -1.395581 17 6 0 -5.416525 -0.169865 0.990078 18 1 0 -5.088053 0.854143 1.194230 19 1 0 -6.504363 -0.174971 1.119897 20 1 0 -4.965721 -0.811328 1.747442 21 6 0 -1.814726 0.073448 2.321164 22 1 0 -0.836096 -0.255137 2.690024 23 1 0 -2.006985 1.066881 2.726383 24 1 0 -2.552517 -0.608472 2.761323 25 6 0 -2.099804 2.547923 0.384772 26 1 0 -3.092573 2.904860 0.075838 27 1 0 -2.048654 2.695075 1.466375 28 6 0 -1.049822 3.431485 -0.319747 29 1 0 -1.172237 3.331317 -1.403799 30 1 0 -1.267341 4.478713 -0.074229 31 6 0 1.207766 2.578186 -0.849146 32 1 0 0.809024 2.416088 -1.851786 33 6 0 0.373447 3.104764 0.059995 34 6 0 0.743066 3.411378 1.484059 35 1 0 0.165527 2.799820 2.186390 36 1 0 1.798121 3.241180 1.696591 37 1 0 0.519332 4.457615 1.721217 38 6 0 2.630486 2.145013 -0.670605 39 1 0 3.021377 2.435018 0.307969 40 7 0 -6.121776 -3.542180 -0.771120 41 1 0 -5.679221 -4.220592 -1.391290 42 1 0 -6.206765 -3.948427 0.160642 43 1 0 -7.051501 -3.320381 -1.126988 44 1 0 -5.516486 -2.641837 -0.725311 45 1 0 3.252509 2.651730 -1.418292 46 6 0 2.778564 0.619789 -0.835986 47 1 0 2.127146 0.124343 -0.109309 48 1 0 2.410292 0.340837 -1.833388 49 6 0 4.190423 0.114556 -0.679995 50 6 0 5.174158 0.594404 -1.709326 51 1 0 5.429145 1.648167 -1.553431 52 1 0 6.104501 0.026550 -1.710775 53 1 0 4.739471 0.520241 -2.711540 54 6 0 4.489559 -0.711915 0.335465 55 1 0 3.689668 -1.007292 1.011579 56 6 0 5.818343 -1.294328 0.651152 57 1 0 6.077493 -1.155089 1.701264 58 1 0 6.623721 -0.898832 0.036566 59 17 0 5.825649 -3.095291 0.400829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2828768 0.0892715 0.0743039 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.4279701808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000057 -0.000072 -0.000013 Rot= 1.000000 0.000003 -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) = -1298.96007473 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10896528D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531209 -0.000772880 -0.000217904 2 6 0.000043912 0.000188745 0.000042657 3 6 0.000020559 0.000034437 0.000057437 4 6 -0.000003240 0.000158002 -0.000060224 5 6 0.000013367 0.000040802 0.000041179 6 6 -0.000757989 0.000419075 -0.000027063 7 1 0.000004534 0.000007897 0.000012239 8 1 0.000010514 0.000008856 -0.000005429 9 1 0.000011950 -0.000002078 0.000006261 10 1 0.000013373 0.000013836 0.000000407 11 1 -0.000001838 0.000018799 0.000001076 12 1 0.000020948 -0.000015464 0.000035279 13 6 0.000352376 -0.000600173 -0.000697579 14 1 -0.000265839 0.000051788 0.000471047 15 1 -0.000625305 -0.000146229 -0.000024222 16 1 0.000067915 0.000235987 0.000004548 17 6 -0.000674203 -0.000583080 0.000056546 18 1 0.000172353 0.000124231 0.000047093 19 1 0.000112643 -0.000019879 0.000036605 20 1 -0.000117011 0.000277681 -0.000253022 21 6 0.000024143 -0.000107763 0.000192518 22 1 -0.000220124 0.000091822 -0.000070517 23 1 0.000037895 -0.000108371 -0.000020980 24 1 0.000166326 0.000138805 -0.000073006 25 6 0.000159346 0.000140456 0.000172280 26 1 0.000019360 -0.000000937 0.000007256 27 1 0.000010394 0.000004950 0.000009257 28 6 0.000165569 0.000129501 0.000145538 29 1 0.000006437 0.000006376 0.000009310 30 1 0.000007817 0.000005662 0.000004740 31 6 0.000118586 0.000100406 0.000000871 32 1 0.000004772 0.000004350 0.000002445 33 6 0.000176946 0.000084202 0.000063547 34 6 0.000268672 0.000047472 0.000071399 35 1 0.000026366 0.000024429 -0.000022368 36 1 -0.000011828 0.000009184 0.000003091 37 1 0.000019249 -0.000031062 -0.000003045 38 6 0.000120002 0.000070374 -0.000083232 39 1 0.000006976 0.000002829 -0.000003860 40 7 -0.000116909 -0.000010105 0.000144506 41 1 -0.000020804 0.000001048 0.000013512 42 1 -0.000027829 -0.000032750 0.000006030 43 1 -0.000069237 -0.000027475 -0.000014199 44 1 0.000036114 0.000021401 -0.000009403 45 1 0.000006602 0.000001087 -0.000005232 46 6 0.000063329 0.000055586 -0.000007248 47 1 0.000004459 0.000004164 0.000000735 48 1 0.000002587 0.000000552 0.000000776 49 6 0.000048583 0.000009663 -0.000012655 50 6 0.000046558 -0.000058233 -0.000039301 51 1 0.000003563 0.000001275 -0.000001408 52 1 0.000007646 -0.000005629 -0.000001486 53 1 0.000000667 -0.000003304 -0.000003686 54 6 0.000032234 0.000028347 0.000006353 55 1 0.000002701 0.000002004 -0.000000147 56 6 0.000016942 -0.000010516 0.000003814 57 1 0.000001318 -0.000001520 0.000000328 58 1 0.000001843 -0.000001946 0.000000429 59 17 -0.000077496 -0.000026688 -0.000013891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772880 RMS 0.000169355 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 = 0.14534 NET REACTION COORDINATE UP TO THIS POINT = 5.77089 # 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 -5.039836 -0.538125 -0.416559 2 6 0 -1.961499 1.105468 0.020619 3 6 0 -1.847874 0.033035 0.819383 4 6 0 -1.744841 -1.343653 0.210209 5 6 0 -3.097738 -2.102497 0.190258 6 6 0 -4.072312 -1.431670 -0.735993 7 1 0 -1.931338 0.921483 -1.054807 8 1 0 -1.368503 -1.275223 -0.815362 9 1 0 -1.027445 -1.954441 0.769952 10 1 0 -2.899699 -3.128147 -0.147510 11 1 0 -3.487904 -2.172573 1.210457 12 1 0 -3.836999 -1.531332 -1.798647 13 6 0 -5.774690 0.214112 -1.489555 14 1 0 -5.489278 -0.102752 -2.494043 15 1 0 -6.862303 0.124631 -1.381217 16 1 0 -5.551275 1.282787 -1.401456 17 6 0 -5.423293 -0.173840 0.987324 18 1 0 -5.099114 0.853015 1.189373 19 1 0 -6.510573 -0.185839 1.117988 20 1 0 -4.967171 -0.809412 1.745238 21 6 0 -1.814719 0.073720 2.321697 22 1 0 -0.836437 -0.254365 2.689852 23 1 0 -2.006912 1.066415 2.727911 24 1 0 -2.551610 -0.608423 2.761384 25 6 0 -2.096644 2.550646 0.388006 26 1 0 -3.089294 2.908936 0.080460 27 1 0 -2.044153 2.696687 1.469709 28 6 0 -1.046595 3.433928 -0.316854 29 1 0 -1.170039 3.334567 -1.400849 30 1 0 -1.263267 4.481145 -0.070490 31 6 0 1.210159 2.580090 -0.849082 32 1 0 0.810362 2.418589 -1.851388 33 6 0 0.376935 3.106385 0.061237 34 6 0 0.748190 3.412271 1.485034 35 1 0 0.170453 2.801466 2.187623 36 1 0 1.803109 3.240788 1.696819 37 1 0 0.526009 4.458640 1.722545 38 6 0 2.632889 2.146311 -0.672048 39 1 0 3.025164 2.436932 0.305795 40 7 0 -6.124736 -3.542928 -0.768876 41 1 0 -5.682613 -4.222231 -1.388391 42 1 0 -6.209814 -3.948743 0.163099 43 1 0 -7.054833 -3.322174 -1.124818 44 1 0 -5.519084 -2.642750 -0.724387 45 1 0 3.254315 2.652029 -1.420913 46 6 0 2.779848 0.620837 -0.836223 47 1 0 2.128392 0.126484 -0.108848 48 1 0 2.410997 0.341285 -1.833239 49 6 0 4.191392 0.114725 -0.680308 50 6 0 5.175184 0.593299 -1.710165 51 1 0 5.430523 1.647122 -1.555242 52 1 0 6.105357 0.025146 -1.711223 53 1 0 4.740373 0.518375 -2.712271 54 6 0 4.490220 -0.711388 0.335540 55 1 0 3.690300 -1.005879 1.012000 56 6 0 5.818688 -1.294545 0.651181 57 1 0 6.077924 -1.155546 1.701303 58 1 0 6.624298 -0.899461 0.036633 59 17 0 5.825069 -3.095498 0.400709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2826788 0.0892087 0.0742517 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.9786172777 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000062 -0.000087 -0.000006 Rot= 1.000000 0.000010 -0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96011749 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10805995D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745970 0.000125762 -0.000047744 2 6 0.000061656 0.000117675 0.000109757 3 6 -0.000022185 0.000145977 -0.000010588 4 6 -0.000044025 0.000105381 -0.000050311 5 6 -0.000034678 0.000109045 -0.000044259 6 6 0.000415386 -0.000389496 -0.000020969 7 1 -0.000001620 0.000003418 -0.000003287 8 1 -0.000014460 0.000002995 0.000002004 9 1 -0.000007011 0.000006691 -0.000011843 10 1 -0.000005612 -0.000010981 0.000007422 11 1 -0.000004035 -0.000006918 0.000002386 12 1 -0.000014880 0.000013811 -0.000018112 13 6 -0.001121506 -0.000549702 0.000191948 14 1 0.000199792 -0.000078123 -0.000392698 15 1 0.000540472 0.000166812 0.000031186 16 1 -0.000046435 -0.000077336 -0.000017719 17 6 0.000102637 0.000292532 -0.000248549 18 1 -0.000237593 -0.000387278 -0.000084266 19 1 -0.000077992 0.000071107 -0.000006789 20 1 0.000022835 -0.000173528 0.000153201 21 6 -0.000020992 0.000114319 -0.000131910 22 1 0.000195119 -0.000077975 0.000056748 23 1 -0.000036016 0.000099363 0.000026042 24 1 -0.000128677 -0.000119793 0.000063850 25 6 0.000169385 0.000137035 0.000168375 26 1 -0.000008006 0.000009237 0.000009201 27 1 0.000006435 -0.000001547 -0.000002739 28 6 0.000164169 0.000128046 0.000153207 29 1 -0.000000518 0.000004470 -0.000000634 30 1 0.000004452 -0.000001450 0.000005245 31 6 0.000122253 0.000096491 0.000009659 32 1 0.000000351 0.000003478 0.000000212 33 6 0.000178798 0.000079481 0.000062884 34 6 0.000271829 0.000042955 0.000008913 35 1 -0.000021981 -0.000033146 0.000039620 36 1 0.000039177 -0.000011498 -0.000004252 37 1 -0.000003747 0.000044161 0.000006512 38 6 0.000127241 0.000067810 -0.000074713 39 1 0.000003785 0.000002833 -0.000004660 40 7 -0.000245997 -0.000135846 0.000077181 41 1 0.000014719 0.000012660 -0.000000097 42 1 0.000020518 0.000035292 0.000024681 43 1 0.000054639 0.000035806 0.000019539 44 1 -0.000026593 -0.000010962 0.000022107 45 1 -0.000003499 -0.000001743 -0.000002927 46 6 0.000070334 0.000054355 -0.000008047 47 1 -0.000000663 0.000002057 0.000001455 48 1 -0.000001657 0.000000376 0.000000186 49 6 0.000053477 0.000010725 -0.000015772 50 6 0.000057192 -0.000059823 -0.000041040 51 1 0.000002306 0.000000721 -0.000002179 52 1 0.000000090 -0.000003524 0.000000260 53 1 -0.000001468 -0.000002227 -0.000002786 54 6 0.000038167 0.000028819 0.000005383 55 1 0.000000106 0.000002547 0.000000375 56 6 0.000020928 -0.000009400 0.000003108 57 1 -0.000000738 0.000000587 -0.000000369 58 1 -0.000000707 0.000000403 -0.000000001 59 17 -0.000078988 -0.000032937 -0.000013390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121506 RMS 0.000152448 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 = 0.14815 NET REACTION COORDINATE UP TO THIS POINT = 5.91904 # 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 -5.045009 -0.542371 -0.418854 2 6 0 -1.960291 1.108468 0.022060 3 6 0 -1.848048 0.035099 0.819648 4 6 0 -1.745486 -1.341178 0.209279 5 6 0 -3.097746 -2.100844 0.190246 6 6 0 -4.073001 -1.432695 -0.736708 7 1 0 -1.930498 0.925556 -1.053581 8 1 0 -1.370283 -1.271889 -0.816639 9 1 0 -1.027134 -1.951943 0.767779 10 1 0 -2.899028 -3.126810 -0.146310 11 1 0 -3.487880 -2.170266 1.210512 12 1 0 -3.837807 -1.533082 -1.799328 13 6 0 -5.782742 0.205338 -1.492907 14 1 0 -5.495438 -0.111215 -2.497904 15 1 0 -6.868201 0.115902 -1.383179 16 1 0 -5.561960 1.274726 -1.406536 17 6 0 -5.428132 -0.176886 0.984589 18 1 0 -5.110139 0.851230 1.184607 19 1 0 -6.515847 -0.192272 1.115942 20 1 0 -4.969700 -0.810005 1.743916 21 6 0 -1.814688 0.074258 2.321999 22 1 0 -0.836504 -0.255992 2.689859 23 1 0 -2.005684 1.066972 2.729205 24 1 0 -2.552870 -0.607482 2.761092 25 6 0 -2.093505 2.553438 0.391072 26 1 0 -3.086148 2.912995 0.084889 27 1 0 -2.039883 2.698256 1.472862 28 6 0 -1.043330 3.436452 -0.313962 29 1 0 -1.167806 3.337868 -1.397933 30 1 0 -1.259265 4.483620 -0.066780 31 6 0 1.212622 2.582010 -0.848854 32 1 0 0.811743 2.421071 -1.850825 33 6 0 0.380446 3.108057 0.062585 34 6 0 0.753275 3.413096 1.486152 35 1 0 0.175368 2.802657 2.189076 36 1 0 1.808201 3.240267 1.696938 37 1 0 0.532375 4.459688 1.724158 38 6 0 2.635354 2.147600 -0.673310 39 1 0 3.028930 2.438757 0.303853 40 7 0 -6.127925 -3.544862 -0.767031 41 1 0 -5.685951 -4.224772 -1.385950 42 1 0 -6.212866 -3.949238 0.165581 43 1 0 -7.057697 -3.323435 -1.123072 44 1 0 -5.522116 -2.644908 -0.723336 45 1 0 3.256100 2.652416 -1.423317 46 6 0 2.781234 0.621897 -0.836426 47 1 0 2.129693 0.128534 -0.108445 48 1 0 2.411770 0.341844 -1.833080 49 6 0 4.192475 0.114911 -0.680608 50 6 0 5.176316 0.592226 -1.710987 51 1 0 5.431991 1.646112 -1.557000 52 1 0 6.106283 0.023749 -1.711677 53 1 0 4.741306 0.516605 -2.712962 54 6 0 4.490968 -0.710862 0.335619 55 1 0 3.690974 -1.004468 1.012382 56 6 0 5.819094 -1.294807 0.651219 57 1 0 6.078400 -1.156013 1.701345 58 1 0 6.624910 -0.900130 0.036681 59 17 0 5.824475 -3.095775 0.400612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2824595 0.0891433 0.0741959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.4859790438 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000051 -0.000062 -0.000002 Rot= 1.000000 0.000006 -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) = -1298.96015958 A.U. after 9 cycles NFock= 9 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 0.10736201D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092119 -0.000400771 -0.000143729 2 6 0.000040801 0.000150440 0.000052763 3 6 -0.000006480 0.000072332 0.000024552 4 6 -0.000024076 0.000140374 -0.000054186 5 6 -0.000003392 0.000040153 0.000033364 6 6 -0.000344799 0.000135795 -0.000048619 7 1 0.000001243 0.000011456 0.000005827 8 1 -0.000002049 0.000009839 -0.000006206 9 1 0.000007154 -0.000000531 -0.000000589 10 1 0.000002421 0.000012307 0.000002923 11 1 0.000002866 0.000010295 -0.000004187 12 1 -0.000003558 -0.000031098 -0.000003551 13 6 0.000368663 -0.000191653 -0.000321174 14 1 -0.000122481 -0.000037706 0.000152584 15 1 -0.000705940 -0.000200611 0.000013309 16 1 0.000081155 -0.000027642 -0.000014385 17 6 -0.000693165 -0.000394948 -0.000019646 18 1 0.000173544 0.000154363 0.000022058 19 1 0.000197729 -0.000056525 -0.000020788 20 1 -0.000068146 0.000106663 -0.000112167 21 6 0.000017019 -0.000027888 0.000063674 22 1 -0.000074247 0.000037277 -0.000024935 23 1 0.000013041 -0.000022816 -0.000002807 24 1 0.000037803 0.000031057 -0.000018043 25 6 0.000137660 0.000128072 0.000141624 26 1 0.000016260 0.000007119 0.000012727 27 1 0.000013247 0.000003975 0.000008245 28 6 0.000149024 0.000117629 0.000130255 29 1 0.000007304 0.000009321 0.000010504 30 1 0.000011272 0.000007028 0.000008411 31 6 0.000108474 0.000086951 0.000008787 32 1 0.000005380 0.000006673 0.000003537 33 6 0.000159003 0.000072795 0.000062252 34 6 0.000232681 0.000029574 0.000046956 35 1 0.000013585 0.000003226 0.000000201 36 1 0.000018808 0.000002591 0.000001704 37 1 0.000013461 0.000006126 0.000004376 38 6 0.000109993 0.000060917 -0.000061391 39 1 0.000009628 0.000003991 -0.000007503 40 7 -0.000097226 -0.000007584 0.000155507 41 1 -0.000011388 -0.000017213 0.000002705 42 1 -0.000018946 -0.000017591 -0.000008369 43 1 -0.000044941 -0.000015185 -0.000007578 44 1 0.000014544 -0.000003705 -0.000005384 45 1 0.000005588 0.000000908 -0.000005357 46 6 0.000061864 0.000049059 -0.000009831 47 1 0.000004984 0.000006338 0.000001020 48 1 0.000003027 0.000001969 0.000001389 49 6 0.000048762 0.000009317 -0.000015655 50 6 0.000049200 -0.000050485 -0.000041376 51 1 0.000004545 -0.000004252 -0.000003419 52 1 0.000002793 -0.000003942 -0.000001633 53 1 0.000002769 -0.000003449 -0.000001130 54 6 0.000033988 0.000026452 0.000002214 55 1 0.000003241 0.000003744 0.000000222 56 6 0.000018953 -0.000009482 -0.000000278 57 1 0.000001570 -0.000001657 0.000000512 58 1 0.000001954 -0.000002049 0.000000468 59 17 -0.000078285 -0.000027343 -0.000010751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705940 RMS 0.000114847 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 = 0.14813 NET REACTION COORDINATE UP TO THIS POINT = 6.06718 # 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 -5.049031 -0.546659 -0.420936 2 6 0 -1.959348 1.111561 0.023511 3 6 0 -1.848483 0.037120 0.819910 4 6 0 -1.746305 -1.338574 0.208168 5 6 0 -3.097953 -2.099355 0.190258 6 6 0 -4.074230 -1.433605 -0.737566 7 1 0 -1.929746 0.929861 -1.052339 8 1 0 -1.372253 -1.268257 -0.818113 9 1 0 -1.026860 -1.949319 0.765352 10 1 0 -2.898386 -3.125496 -0.145180 11 1 0 -3.487879 -2.167857 1.210631 12 1 0 -3.838510 -1.535057 -1.800016 13 6 0 -5.789049 0.197185 -1.496367 14 1 0 -5.500946 -0.121325 -2.500095 15 1 0 -6.876401 0.100849 -1.387725 16 1 0 -5.571489 1.266749 -1.412214 17 6 0 -5.434997 -0.180944 0.981874 18 1 0 -5.118941 0.848869 1.180730 19 1 0 -6.522013 -0.200889 1.112567 20 1 0 -4.974217 -0.811246 1.741860 21 6 0 -1.815025 0.074684 2.322332 22 1 0 -0.837139 -0.256249 2.689799 23 1 0 -2.005401 1.067077 2.730465 24 1 0 -2.553547 -0.606942 2.760786 25 6 0 -2.090358 2.556331 0.394249 26 1 0 -3.082877 2.917445 0.089618 27 1 0 -2.035300 2.699890 1.476144 28 6 0 -1.040004 3.439016 -0.310995 29 1 0 -1.165474 3.341389 -1.394928 30 1 0 -1.254995 4.486159 -0.062846 31 6 0 1.215081 2.583901 -0.848658 32 1 0 0.813156 2.423638 -1.850306 33 6 0 0.383990 3.109660 0.063951 34 6 0 0.758494 3.413840 1.487268 35 1 0 0.181062 2.803256 2.190545 36 1 0 1.813650 3.240488 1.696834 37 1 0 0.538253 4.460465 1.726025 38 6 0 2.637833 2.148887 -0.674679 39 1 0 3.032851 2.440612 0.301736 40 7 0 -6.130497 -3.545805 -0.764577 41 1 0 -5.688697 -4.226636 -1.382691 42 1 0 -6.215864 -3.949677 0.168199 43 1 0 -7.060454 -3.325329 -1.121043 44 1 0 -5.524646 -2.645963 -0.721944 45 1 0 3.257903 2.652762 -1.425879 46 6 0 2.782628 0.622955 -0.836700 47 1 0 2.131069 0.130633 -0.108039 48 1 0 2.412551 0.342377 -1.832974 49 6 0 4.193557 0.115082 -0.681016 50 6 0 5.177441 0.591042 -1.711969 51 1 0 5.433591 1.644955 -1.558956 52 1 0 6.107169 0.022164 -1.712307 53 1 0 4.742246 0.514717 -2.713810 54 6 0 4.491749 -0.710290 0.335630 55 1 0 3.691734 -1.002926 1.012783 56 6 0 5.819528 -1.295044 0.651176 57 1 0 6.078957 -1.156448 1.701296 58 1 0 6.625581 -0.900869 0.036625 59 17 0 5.823822 -3.096021 0.400521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2822569 0.0890796 0.0741424 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.0233392211 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000046 -0.000105 -0.000012 Rot= 1.000000 0.000009 -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) = -1298.96019821 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10647420D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372390 -0.000091239 -0.000077626 2 6 0.000048288 0.000130943 0.000072828 3 6 -0.000018781 0.000110049 -0.000001188 4 6 -0.000038051 0.000104620 -0.000050383 5 6 -0.000028156 0.000081948 -0.000027178 6 6 0.000092378 -0.000195032 -0.000037749 7 1 -0.000001031 0.000007673 0.000003150 8 1 -0.000008770 0.000007390 -0.000002010 9 1 -0.000003073 0.000006953 -0.000008530 10 1 0.000003284 -0.000005636 0.000006075 11 1 -0.000004476 0.000003019 0.000005773 12 1 -0.000014398 0.000008671 0.000030358 13 6 -0.001094488 -0.001012002 -0.000091771 14 1 0.000056839 -0.000019535 -0.000124013 15 1 0.000770105 0.000254446 -0.000008295 16 1 -0.000105906 0.000340449 0.000016941 17 6 0.000156627 0.000034502 -0.000126169 18 1 -0.000168022 -0.000299883 -0.000037178 19 1 -0.000195151 0.000091010 0.000031847 20 1 -0.000027799 -0.000002331 0.000001619 21 6 -0.000045917 0.000041756 -0.000011663 22 1 0.000035238 -0.000019937 0.000009809 23 1 -0.000006612 0.000010705 0.000007351 24 1 0.000000440 -0.000006228 0.000003176 25 6 0.000143843 0.000125840 0.000145297 26 1 0.000002097 0.000008426 0.000010738 27 1 0.000008576 0.000001401 0.000000417 28 6 0.000148106 0.000117753 0.000133983 29 1 0.000002490 0.000006250 0.000003229 30 1 0.000008023 0.000001354 0.000006867 31 6 0.000110708 0.000085992 0.000012524 32 1 0.000001789 0.000005153 0.000000243 33 6 0.000155958 0.000068966 0.000062729 34 6 0.000238619 0.000035452 0.000082065 35 1 0.000033317 0.000024543 -0.000020228 36 1 -0.000028350 0.000007396 -0.000004667 37 1 0.000020333 -0.000033151 -0.000001887 38 6 0.000113565 0.000059721 -0.000058016 39 1 0.000005850 0.000003277 -0.000005951 40 7 -0.000247688 -0.000193327 0.000054113 41 1 0.000011265 0.000027596 0.000010367 42 1 0.000018249 0.000028840 0.000038948 43 1 0.000050184 0.000030741 0.000018814 44 1 0.000014177 0.000015380 0.000010316 45 1 0.000000134 -0.000000940 -0.000004101 46 6 0.000065045 0.000048638 -0.000009034 47 1 0.000001436 0.000003614 0.000000839 48 1 -0.000000174 0.000000656 0.000000363 49 6 0.000051627 0.000010032 -0.000016404 50 6 0.000054743 -0.000050985 -0.000041424 51 1 0.000002702 -0.000003795 -0.000003864 52 1 -0.000001325 -0.000002845 -0.000001241 53 1 0.000000942 -0.000002845 -0.000001279 54 6 0.000037761 0.000026847 0.000002317 55 1 0.000001295 0.000003221 0.000000364 56 6 0.000022164 -0.000009414 -0.000000983 57 1 0.000000373 -0.000000046 -0.000000410 58 1 0.000000270 -0.000000711 -0.000000329 59 17 -0.000078279 -0.000031343 -0.000009891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094488 RMS 0.000148514 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 = 0.14917 NET REACTION COORDINATE UP TO THIS POINT = 6.21635 # 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 -5.053539 -0.550765 -0.423234 2 6 0 -1.958328 1.114756 0.024795 3 6 0 -1.848998 0.039294 0.820001 4 6 0 -1.747248 -1.335923 0.207005 5 6 0 -3.098170 -2.097842 0.190268 6 6 0 -4.075591 -1.435154 -0.738345 7 1 0 -1.929007 0.934261 -1.051267 8 1 0 -1.374463 -1.264618 -0.819669 9 1 0 -1.026677 -1.946554 0.762845 10 1 0 -2.897587 -3.124299 -0.143701 11 1 0 -3.487887 -2.165413 1.210800 12 1 0 -3.839769 -1.537414 -1.800613 13 6 0 -5.796487 0.188322 -1.499819 14 1 0 -5.509287 -0.130817 -2.503632 15 1 0 -6.880830 0.094239 -1.388062 16 1 0 -5.583018 1.260646 -1.418468 17 6 0 -5.439738 -0.183991 0.979190 18 1 0 -5.127600 0.846564 1.176761 19 1 0 -6.527300 -0.205632 1.110595 20 1 0 -4.977228 -0.811726 1.740086 21 6 0 -1.815400 0.075364 2.322487 22 1 0 -0.837296 -0.255370 2.689476 23 1 0 -2.006385 1.067095 2.731734 24 1 0 -2.553237 -0.607148 2.760358 25 6 0 -2.087214 2.559279 0.397319 26 1 0 -3.079661 2.921880 0.094200 27 1 0 -2.030833 2.701495 1.479316 28 6 0 -1.036642 3.441676 -0.308002 29 1 0 -1.163081 3.345060 -1.391924 30 1 0 -1.250708 4.488766 -0.058826 31 6 0 1.217604 2.585838 -0.848309 32 1 0 0.814672 2.426310 -1.849675 33 6 0 0.387535 3.111267 0.065436 34 6 0 0.763629 3.414569 1.488529 35 1 0 0.185558 2.805221 2.192070 36 1 0 1.818431 3.239163 1.697414 37 1 0 0.545671 4.461469 1.727519 38 6 0 2.640363 2.150201 -0.675826 39 1 0 3.036740 2.442459 0.299880 40 7 0 -6.133769 -3.548288 -0.762542 41 1 0 -5.692328 -4.230074 -1.379744 42 1 0 -6.219177 -3.950149 0.171131 43 1 0 -7.063203 -3.326669 -1.119235 44 1 0 -5.527062 -2.648806 -0.721042 45 1 0 3.259747 2.653196 -1.428171 46 6 0 2.784106 0.624056 -0.836870 47 1 0 2.132504 0.132693 -0.107597 48 1 0 2.413400 0.343021 -1.832785 49 6 0 4.194738 0.115307 -0.681347 50 6 0 5.178649 0.589940 -1.712878 51 1 0 5.435254 1.643883 -1.560854 52 1 0 6.108118 0.020648 -1.712899 53 1 0 4.743220 0.512912 -2.714569 54 6 0 4.492620 -0.709717 0.335677 55 1 0 3.692566 -1.001405 1.013194 56 6 0 5.820045 -1.295315 0.651127 57 1 0 6.079628 -1.156900 1.701229 58 1 0 6.626300 -0.901643 0.036520 59 17 0 5.823206 -3.096310 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2820213 0.0890139 0.0740851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.5318143192 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000046 -0.000037 0.000008 Rot= 1.000000 0.000007 -0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96023431 A.U. after 9 cycles NFock= 9 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 0.10586301D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100886 -0.000217076 -0.000099997 2 6 0.000032760 0.000128601 0.000059851 3 6 -0.000028142 0.000097591 -0.000000386 4 6 -0.000040239 0.000133106 -0.000058970 5 6 -0.000022678 0.000027995 0.000022912 6 6 -0.000145754 0.000024242 -0.000039440 7 1 0.000001119 0.000007456 0.000002520 8 1 -0.000003021 0.000006269 -0.000004468 9 1 0.000005650 -0.000000126 -0.000002610 10 1 -0.000003727 0.000011268 0.000004982 11 1 0.000001084 0.000003861 -0.000006685 12 1 -0.000005295 -0.000032401 -0.000017235 13 6 0.000601126 0.000673645 -0.000035564 14 1 -0.000006536 -0.000073922 -0.000052946 15 1 -0.001072186 -0.000366724 0.000037270 16 1 0.000138253 -0.000696694 -0.000058473 17 6 -0.000558081 -0.000148693 -0.000136799 18 1 0.000092208 0.000091201 -0.000019676 19 1 0.000188390 -0.000045917 -0.000027829 20 1 -0.000008554 -0.000055415 0.000028716 21 6 0.000000604 0.000033526 -0.000057167 22 1 0.000062009 -0.000019801 0.000015048 23 1 -0.000010841 0.000060931 0.000014734 24 1 -0.000071346 -0.000057049 0.000027414 25 6 0.000126346 0.000128735 0.000132842 26 1 0.000012550 0.000005574 0.000009699 27 1 0.000007929 0.000001571 0.000002366 28 6 0.000143561 0.000113369 0.000130215 29 1 0.000004831 0.000006716 0.000008814 30 1 0.000007673 0.000003059 0.000005309 31 6 0.000101881 0.000080826 0.000013151 32 1 0.000003891 0.000004265 0.000003951 33 6 0.000153791 0.000067987 0.000060033 34 6 0.000218712 0.000025584 -0.000007865 35 1 -0.000031093 -0.000044597 0.000047036 36 1 0.000067897 -0.000013443 0.000002348 37 1 -0.000005888 0.000061363 0.000011543 38 6 0.000105806 0.000056155 -0.000056931 39 1 0.000006036 0.000002311 -0.000005974 40 7 0.000016329 0.000071768 0.000190581 41 1 -0.000019507 -0.000045995 -0.000001808 42 1 -0.000025184 -0.000027103 -0.000030385 43 1 -0.000071315 -0.000023934 -0.000016884 44 1 -0.000029946 -0.000050462 -0.000009450 45 1 0.000002192 -0.000000048 -0.000001926 46 6 0.000061285 0.000046185 -0.000008386 47 1 0.000004185 0.000004802 0.000000316 48 1 0.000002186 0.000001949 0.000001967 49 6 0.000048820 0.000008916 -0.000017279 50 6 0.000047964 -0.000051785 -0.000044633 51 1 0.000002981 -0.000003402 -0.000002491 52 1 0.000001149 -0.000002182 -0.000000837 53 1 0.000001704 -0.000002089 -0.000000236 54 6 0.000037186 0.000026265 0.000001241 55 1 0.000002957 0.000002741 -0.000000068 56 6 0.000022210 -0.000008826 -0.000004138 57 1 0.000001506 -0.000000981 0.000000308 58 1 0.000001265 -0.000001294 0.000000060 59 17 -0.000077811 -0.000029878 -0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072186 RMS 0.000140868 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 = 0.14799 NET REACTION COORDINATE UP TO THIS POINT = 6.36434 # 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 -5.057733 -0.555012 -0.425195 2 6 0 -1.957648 1.117842 0.026013 3 6 0 -1.849613 0.041307 0.819958 4 6 0 -1.748176 -1.333322 0.205576 5 6 0 -3.098415 -2.096407 0.190337 6 6 0 -4.076606 -1.436002 -0.739105 7 1 0 -1.928387 0.938772 -1.050285 8 1 0 -1.377104 -1.260731 -0.821647 9 1 0 -1.026057 -1.943710 0.759670 10 1 0 -2.897121 -3.123127 -0.142286 11 1 0 -3.487913 -2.162777 1.211002 12 1 0 -3.840560 -1.539600 -1.801282 13 6 0 -5.803018 0.180675 -1.503015 14 1 0 -5.513851 -0.141450 -2.505780 15 1 0 -6.890702 0.077539 -1.393169 16 1 0 -5.589398 1.249915 -1.424557 17 6 0 -5.445747 -0.187394 0.976506 18 1 0 -5.135498 0.844213 1.172558 19 1 0 -6.532954 -0.211636 1.106914 20 1 0 -4.982744 -0.813870 1.738584 21 6 0 -1.815946 0.075697 2.322489 22 1 0 -0.838274 -0.257840 2.689173 23 1 0 -2.004760 1.067771 2.732697 24 1 0 -2.555832 -0.605745 2.759631 25 6 0 -2.084240 2.562130 0.400467 26 1 0 -3.076557 2.926660 0.099400 27 1 0 -2.026010 2.702883 1.482585 28 6 0 -1.033466 3.444260 -0.304912 29 1 0 -1.160848 3.349147 -1.388827 30 1 0 -1.246320 4.491273 -0.054258 31 6 0 1.219881 2.587598 -0.848028 32 1 0 0.815989 2.428986 -1.849130 33 6 0 0.390863 3.112658 0.066896 34 6 0 0.768878 3.415037 1.489700 35 1 0 0.190798 2.806270 2.193966 36 1 0 1.823828 3.237876 1.697210 37 1 0 0.552986 4.462354 1.729301 38 6 0 2.642720 2.151455 -0.677221 39 1 0 3.040843 2.444537 0.297541 40 7 0 -6.136042 -3.549335 -0.760024 41 1 0 -5.695074 -4.232829 -1.375810 42 1 0 -6.222568 -3.950410 0.173869 43 1 0 -7.065720 -3.329026 -1.117492 44 1 0 -5.529657 -2.650152 -0.719691 45 1 0 3.261231 2.653419 -1.431004 46 6 0 2.785472 0.625082 -0.837005 47 1 0 2.133978 0.134835 -0.106906 48 1 0 2.414071 0.343418 -1.832473 49 6 0 4.195824 0.115506 -0.681707 50 6 0 5.179742 0.588674 -1.713903 51 1 0 5.436961 1.642629 -1.563029 52 1 0 6.108920 0.018885 -1.713567 53 1 0 4.744109 0.510817 -2.715443 54 6 0 4.493478 -0.709090 0.335737 55 1 0 3.693475 -0.999703 1.013766 56 6 0 5.820575 -1.295499 0.651058 57 1 0 6.080379 -1.157239 1.701124 58 1 0 6.627035 -0.902386 0.036359 59 17 0 5.822653 -3.096513 0.400397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2818329 0.0889515 0.0740327 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.0885613407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000035 -0.000133 -0.000019 Rot= 1.000000 0.000011 -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) = -1298.96026371 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10483560D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242551 -0.000177158 -0.000112936 2 6 0.000042015 0.000168767 0.000059631 3 6 -0.000020501 0.000107259 -0.000005456 4 6 -0.000048959 0.000130847 -0.000078650 5 6 -0.000011036 0.000097280 0.000003327 6 6 -0.000063614 -0.000130133 -0.000047095 7 1 -0.000007150 -0.000009485 0.000000588 8 1 0.000001375 -0.000006754 0.000002777 9 1 -0.000001353 -0.000009765 0.000004672 10 1 -0.000002551 -0.000007138 -0.000005227 11 1 0.000001235 -0.000003475 0.000001278 12 1 -0.000020535 0.000006527 0.000041033 13 6 -0.001508417 -0.002281430 -0.000372071 14 1 -0.000033118 0.000055636 0.000104014 15 1 0.001456825 0.000530806 -0.000047825 16 1 -0.000179889 0.001314932 0.000117059 17 6 -0.000169493 -0.000262488 -0.000046632 18 1 0.000019622 -0.000035300 0.000048738 19 1 -0.000068586 0.000033745 0.000010155 20 1 -0.000026456 0.000120867 -0.000084182 21 6 -0.000029327 -0.000008573 0.000136167 22 1 -0.000161041 0.000052642 -0.000041570 23 1 0.000027002 -0.000139824 -0.000037400 24 1 0.000129830 0.000117727 -0.000053544 25 6 0.000155761 0.000138776 0.000170054 26 1 -0.000008034 -0.000013248 -0.000006419 27 1 -0.000009476 -0.000005995 -0.000014925 28 6 0.000160657 0.000142546 0.000161470 29 1 -0.000008281 -0.000007451 -0.000007375 30 1 -0.000008228 -0.000011699 -0.000008533 31 6 0.000115287 0.000090393 0.000012239 32 1 -0.000006109 -0.000006734 -0.000003447 33 6 0.000170110 0.000067678 0.000079029 34 6 0.000281847 0.000009796 0.000081585 35 1 0.000005160 0.000016154 -0.000023859 36 1 -0.000040098 0.000006882 -0.000005133 37 1 -0.000010019 -0.000018941 -0.000009855 38 6 0.000124899 0.000067563 -0.000073282 39 1 -0.000012048 -0.000005738 -0.000006094 40 7 -0.000401040 -0.000332310 0.000061326 41 1 0.000048074 0.000062355 0.000002667 42 1 0.000042829 0.000044478 0.000047069 43 1 0.000099625 0.000040473 0.000020640 44 1 0.000076595 0.000073057 -0.000001887 45 1 -0.000011006 -0.000005523 0.000006036 46 6 0.000068767 0.000051536 -0.000002740 47 1 -0.000003363 -0.000003962 -0.000001288 48 1 -0.000004347 -0.000003255 0.000001522 49 6 0.000057467 0.000010165 -0.000017653 50 6 0.000056503 -0.000066525 -0.000052559 51 1 -0.000005272 -0.000000392 0.000002259 52 1 -0.000004786 0.000002597 0.000000955 53 1 -0.000004133 0.000002239 0.000000310 54 6 0.000045488 0.000032083 0.000004778 55 1 -0.000001365 -0.000002309 -0.000000859 56 6 0.000030105 -0.000009619 -0.000004857 57 1 -0.000001691 0.000002076 -0.000000376 58 1 -0.000002389 0.000002389 -0.000000432 59 17 -0.000080818 -0.000035048 -0.000007217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281430 RMS 0.000270266 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 = 0.14659 NET REACTION COORDINATE UP TO THIS POINT = 6.51092 # 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 -5.061240 -0.558276 -0.427243 2 6 0 -1.956778 1.120944 0.027208 3 6 0 -1.850110 0.043359 0.819932 4 6 0 -1.749110 -1.330725 0.204212 5 6 0 -3.098689 -2.094908 0.190436 6 6 0 -4.078022 -1.437386 -0.739647 7 1 0 -1.927893 0.943142 -1.049300 8 1 0 -1.379522 -1.257083 -0.823477 9 1 0 -1.025761 -1.941093 0.756779 10 1 0 -2.896642 -3.121936 -0.140821 11 1 0 -3.487777 -2.160193 1.211323 12 1 0 -3.841993 -1.542080 -1.801658 13 6 0 -5.809424 0.170996 -1.506921 14 1 0 -5.521393 -0.151796 -2.509232 15 1 0 -6.892830 0.071061 -1.394045 16 1 0 -5.604747 1.247037 -1.431172 17 6 0 -5.450821 -0.189987 0.974001 18 1 0 -5.142305 0.842301 1.169945 19 1 0 -6.538034 -0.216572 1.103661 20 1 0 -4.986721 -0.814460 1.736581 21 6 0 -1.816552 0.076196 2.322552 22 1 0 -0.839191 -0.256968 2.689007 23 1 0 -2.005867 1.067328 2.733757 24 1 0 -2.555725 -0.605711 2.758989 25 6 0 -2.081306 2.564920 0.403574 26 1 0 -3.073599 2.930898 0.104189 27 1 0 -2.021588 2.704204 1.485794 28 6 0 -1.030374 3.446888 -0.301818 29 1 0 -1.158803 3.353052 -1.385729 30 1 0 -1.242232 4.493785 -0.049854 31 6 0 1.222081 2.589380 -0.847715 32 1 0 0.817120 2.431528 -1.848516 33 6 0 0.394144 3.114131 0.068386 34 6 0 0.773848 3.415410 1.490982 35 1 0 0.196461 2.806226 2.195537 36 1 0 1.829040 3.237819 1.697041 37 1 0 0.558465 4.462671 1.731549 38 6 0 2.644968 2.152672 -0.678526 39 1 0 3.044659 2.446576 0.295335 40 7 0 -6.138632 -3.551176 -0.757816 41 1 0 -5.696531 -4.235664 -1.371598 42 1 0 -6.225830 -3.949527 0.177214 43 1 0 -7.067401 -3.330579 -1.116822 44 1 0 -5.531566 -2.651871 -0.718580 45 1 0 3.262583 2.653563 -1.433751 46 6 0 2.786754 0.626057 -0.836974 47 1 0 2.135395 0.136909 -0.106008 48 1 0 2.414543 0.343640 -1.831935 49 6 0 4.196865 0.115701 -0.681972 50 6 0 5.180701 0.587495 -1.714869 51 1 0 5.438384 1.641487 -1.565111 52 1 0 6.109614 0.017282 -1.714264 53 1 0 4.744739 0.508822 -2.716214 54 6 0 4.494337 -0.708523 0.335833 55 1 0 3.694388 -0.998145 1.014351 56 6 0 5.821121 -1.295754 0.650929 57 1 0 6.081189 -1.157636 1.700944 58 1 0 6.627712 -0.903145 0.036081 59 17 0 5.822078 -3.096794 0.400260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2816267 0.0888922 0.0739819 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.6592410799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000051 -0.000025 0.000005 Rot= 1.000000 0.000007 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96029523 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10423668D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305689 -0.000135350 -0.000108880 2 6 0.000036102 0.000146724 0.000071182 3 6 -0.000038335 0.000107849 -0.000010108 4 6 -0.000043908 0.000129517 -0.000076903 5 6 -0.000000911 0.000053917 0.000029256 6 6 0.000011991 -0.000101464 -0.000058363 7 1 -0.000000537 -0.000011129 -0.000003900 8 1 0.000003083 -0.000010547 0.000006172 9 1 -0.000005218 0.000001715 0.000002813 10 1 0.000003879 -0.000001959 0.000005493 11 1 0.000000340 -0.000010442 0.000002330 12 1 -0.000004171 -0.000015963 0.000005645 13 6 0.000755035 0.001794575 0.000088890 14 1 0.000074729 0.000029873 -0.000112458 15 1 -0.001309550 -0.000519944 0.000091921 16 1 0.000168981 -0.001704211 -0.000149164 17 6 -0.000126184 -0.000017465 -0.000237236 18 1 -0.000060384 -0.000085237 -0.000037672 19 1 -0.000067649 0.000062715 0.000051633 20 1 0.000037038 -0.000065238 0.000058441 21 6 -0.000044466 0.000032625 -0.000114914 22 1 0.000125751 -0.000050000 0.000032149 23 1 -0.000021424 0.000118277 0.000032791 24 1 -0.000088054 -0.000078120 0.000033085 25 6 0.000145415 0.000145881 0.000168402 26 1 0.000001358 -0.000012269 -0.000011239 27 1 -0.000013924 -0.000005013 -0.000011074 28 6 0.000159920 0.000130498 0.000162382 29 1 -0.000004278 -0.000010692 -0.000002171 30 1 -0.000011045 -0.000007889 -0.000013696 31 6 0.000105731 0.000089106 0.000007000 32 1 -0.000001346 -0.000005783 0.000003224 33 6 0.000163425 0.000064509 0.000070100 34 6 0.000270594 0.000019587 0.000100409 35 1 0.000018500 0.000037332 -0.000045051 36 1 -0.000061227 0.000013590 0.000002117 37 1 -0.000001076 -0.000058126 -0.000011316 38 6 0.000114865 0.000063057 -0.000093134 39 1 -0.000011063 -0.000006394 0.000002265 40 7 0.000048654 0.000013910 0.000220146 41 1 -0.000025954 -0.000017468 -0.000001413 42 1 -0.000023898 -0.000017093 -0.000036159 43 1 -0.000073121 -0.000012445 -0.000031629 44 1 -0.000036348 -0.000074112 -0.000019818 45 1 -0.000007467 -0.000003744 0.000012286 46 6 0.000061493 0.000047449 0.000002466 47 1 0.000000415 -0.000003057 -0.000004195 48 1 -0.000000411 0.000000794 0.000004603 49 6 0.000052004 0.000008201 -0.000017118 50 6 0.000042870 -0.000075837 -0.000062502 51 1 -0.000004936 0.000003667 0.000005185 52 1 -0.000001148 0.000005122 0.000001984 53 1 -0.000002616 0.000005526 0.000003895 54 6 0.000047171 0.000033641 0.000006854 55 1 -0.000000426 -0.000004604 -0.000002475 56 6 0.000031055 -0.000008084 -0.000008084 57 1 -0.000000835 -0.000000014 0.000000269 58 1 -0.000001628 0.000001283 -0.000000107 59 17 -0.000081174 -0.000031246 -0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794575 RMS 0.000232442 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 = 0.14336 NET REACTION COORDINATE UP TO THIS POINT = 6.65429 # 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 -5.065669 -0.562295 -0.429579 2 6 0 -1.956106 1.124041 0.028243 3 6 0 -1.850748 0.045378 0.819670 4 6 0 -1.750000 -1.328077 0.202558 5 6 0 -3.098787 -2.093450 0.190544 6 6 0 -4.079252 -1.438740 -0.740603 7 1 0 -1.927176 0.947842 -1.048522 8 1 0 -1.382440 -1.253023 -0.825766 9 1 0 -1.024946 -1.938050 0.753213 10 1 0 -2.895810 -3.120875 -0.138896 11 1 0 -3.487540 -2.157316 1.211652 12 1 0 -3.843441 -1.545206 -1.802496 13 6 0 -5.816548 0.165036 -1.509486 14 1 0 -5.528969 -0.161086 -2.511372 15 1 0 -6.903116 0.056280 -1.395625 16 1 0 -5.608781 1.234985 -1.438575 17 6 0 -5.455569 -0.192800 0.971102 18 1 0 -5.150932 0.840561 1.164959 19 1 0 -6.543281 -0.220983 1.101478 20 1 0 -4.990000 -0.814858 1.734891 21 6 0 -1.817256 0.076576 2.322329 22 1 0 -0.839974 -0.258174 2.688504 23 1 0 -2.005758 1.067659 2.734724 24 1 0 -2.557365 -0.605279 2.757899 25 6 0 -2.078408 2.567702 0.406714 26 1 0 -3.070520 2.935763 0.109499 27 1 0 -2.016792 2.705389 1.489070 28 6 0 -1.027246 3.449449 -0.298609 29 1 0 -1.156629 3.357421 -1.382515 30 1 0 -1.237716 4.496243 -0.044873 31 6 0 1.224247 2.591061 -0.847483 32 1 0 0.818294 2.434314 -1.848026 33 6 0 0.397397 3.115337 0.069879 34 6 0 0.778988 3.415578 1.492223 35 1 0 0.201773 2.807141 2.197241 36 1 0 1.834069 3.236490 1.697174 37 1 0 0.565699 4.462944 1.733516 38 6 0 2.647239 2.153887 -0.680077 39 1 0 3.048883 2.449000 0.292636 40 7 0 -6.141226 -3.553635 -0.755411 41 1 0 -5.698617 -4.241762 -1.364766 42 1 0 -6.232561 -3.947963 0.180879 43 1 0 -7.068614 -3.333365 -1.118391 44 1 0 -5.533598 -2.655148 -0.717878 45 1 0 3.263805 2.653500 -1.437043 46 6 0 2.788079 0.627000 -0.836793 47 1 0 2.137057 0.139208 -0.104643 48 1 0 2.414916 0.343584 -1.831097 49 6 0 4.197965 0.115899 -0.682178 50 6 0 5.181640 0.586172 -1.715926 51 1 0 5.439802 1.640242 -1.567606 52 1 0 6.110337 0.015583 -1.714984 53 1 0 4.745346 0.506375 -2.717044 54 6 0 4.495355 -0.707850 0.336045 55 1 0 3.695566 -0.996350 1.015215 56 6 0 5.821857 -1.295875 0.650851 57 1 0 6.082342 -1.157868 1.700773 58 1 0 6.628553 -0.903889 0.035738 59 17 0 5.821719 -3.096940 0.400335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2814280 0.0888285 0.0739270 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.2016606965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000041 -0.000129 -0.000006 Rot= 1.000000 0.000015 -0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96032276 A.U. after 10 cycles NFock= 10 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 0.10340800D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014251 -0.000262311 -0.000116269 2 6 0.000032914 0.000201357 0.000069978 3 6 -0.000034560 0.000142366 -0.000019329 4 6 -0.000072852 0.000192261 -0.000126456 5 6 -0.000069744 0.000076771 -0.000001798 6 6 -0.000293951 0.000040325 -0.000010958 7 1 -0.000008458 -0.000039128 -0.000004104 8 1 0.000021477 -0.000029190 0.000013964 9 1 0.000007299 -0.000036487 0.000023876 10 1 -0.000017271 -0.000001785 -0.000014353 11 1 -0.000002417 -0.000014063 -0.000014609 12 1 0.000012830 0.000019973 0.000011891 13 6 -0.001533726 -0.002976084 -0.000402096 14 1 0.000018739 0.000000840 0.000074807 15 1 0.001315869 0.000596018 -0.000112909 16 1 -0.000036018 0.001887135 0.000291006 17 6 -0.000684613 -0.000227537 -0.000085248 18 1 0.000158683 0.000165139 0.000039169 19 1 0.000289379 -0.000056387 -0.000034687 20 1 0.000034873 0.000014762 0.000021100 21 6 -0.000019702 0.000008025 0.000047112 22 1 -0.000061465 0.000021021 -0.000018535 23 1 0.000016135 -0.000058161 -0.000030180 24 1 0.000031225 0.000034368 -0.000008998 25 6 0.000190420 0.000170866 0.000217656 26 1 -0.000030767 -0.000038983 -0.000034155 27 1 -0.000030942 -0.000015157 -0.000034562 28 6 0.000187559 0.000180607 0.000211148 29 1 -0.000021730 -0.000029076 -0.000027769 30 1 -0.000032735 -0.000030285 -0.000034924 31 6 0.000122002 0.000103436 0.000011516 32 1 -0.000012077 -0.000022607 -0.000007686 33 6 0.000196557 0.000071561 0.000091537 34 6 0.000338930 0.000004386 0.000030467 35 1 -0.000071594 -0.000039143 0.000022698 36 1 -0.000005188 -0.000015456 -0.000010798 37 1 -0.000054815 0.000038328 -0.000014115 38 6 0.000141348 0.000079479 -0.000115144 39 1 -0.000034618 -0.000018506 0.000002847 40 7 -0.000183911 -0.000151632 0.000150374 41 1 0.000030486 0.000025255 -0.000000325 42 1 0.000014104 -0.000016119 0.000024854 43 1 -0.000016755 0.000003654 -0.000025373 44 1 0.000047461 0.000032738 -0.000009014 45 1 -0.000022688 -0.000009302 0.000023163 46 6 0.000069788 0.000056825 0.000021160 47 1 -0.000009573 -0.000014341 -0.000008952 48 1 -0.000007047 -0.000003845 0.000000459 49 6 0.000060556 0.000010394 -0.000015836 50 6 0.000045649 -0.000098284 -0.000078237 51 1 -0.000013628 0.000006845 0.000013426 52 1 -0.000007625 0.000010995 0.000006641 53 1 -0.000006926 0.000012075 0.000004885 54 6 0.000059938 0.000042474 0.000011876 55 1 -0.000006158 -0.000010423 -0.000003587 56 6 0.000044587 -0.000008659 -0.000014799 57 1 -0.000006135 0.000006461 0.000001294 58 1 -0.000006325 0.000008147 0.000001663 59 17 -0.000087042 -0.000041935 -0.000004762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976084 RMS 0.000325432 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 = 0.14321 NET REACTION COORDINATE UP TO THIS POINT = 6.79750 # 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 -5.068778 -0.565754 -0.431207 2 6 0 -1.955185 1.127283 0.029452 3 6 0 -1.851456 0.047484 0.819557 4 6 0 -1.751252 -1.325482 0.201103 5 6 0 -3.099385 -2.092176 0.190364 6 6 0 -4.081024 -1.440105 -0.741061 7 1 0 -1.926449 0.952143 -1.047497 8 1 0 -1.384709 -1.249671 -0.827544 9 1 0 -1.025144 -1.935501 0.750518 10 1 0 -2.895506 -3.119723 -0.138085 11 1 0 -3.487690 -2.155414 1.211634 12 1 0 -3.844903 -1.547385 -1.802788 13 6 0 -5.821658 0.154917 -1.513413 14 1 0 -5.531726 -0.170822 -2.514726 15 1 0 -6.905279 0.048065 -1.400257 16 1 0 -5.622166 1.231489 -1.441619 17 6 0 -5.460236 -0.194574 0.968836 18 1 0 -5.156470 0.839753 1.161200 19 1 0 -6.547086 -0.225908 1.098659 20 1 0 -4.993517 -0.814897 1.733516 21 6 0 -1.817936 0.076912 2.322273 22 1 0 -0.841193 -0.259728 2.688061 23 1 0 -2.004884 1.067860 2.735636 24 1 0 -2.559190 -0.604173 2.757106 25 6 0 -2.075600 2.570643 0.409699 26 1 0 -3.067562 2.939724 0.113202 27 1 0 -2.013518 2.706986 1.492120 28 6 0 -1.024089 3.452142 -0.295462 29 1 0 -1.154491 3.360814 -1.379348 30 1 0 -1.233875 4.498848 -0.041043 31 6 0 1.226426 2.592939 -0.847153 32 1 0 0.819300 2.436807 -1.847338 33 6 0 0.400744 3.116924 0.071461 34 6 0 0.783782 3.415769 1.493681 35 1 0 0.205748 2.807772 2.198522 36 1 0 1.838630 3.234660 1.697871 37 1 0 0.572089 4.463366 1.735666 38 6 0 2.649406 2.155087 -0.681327 39 1 0 3.052302 2.450863 0.290627 40 7 0 -6.143965 -3.555482 -0.753067 41 1 0 -5.697631 -4.247688 -1.355264 42 1 0 -6.241874 -3.944500 0.184779 43 1 0 -7.068833 -3.337282 -1.123755 44 1 0 -5.535999 -2.657044 -0.716847 45 1 0 3.265193 2.653694 -1.439504 46 6 0 2.789259 0.627959 -0.836653 47 1 0 2.138407 0.141245 -0.103627 48 1 0 2.415210 0.343725 -1.830398 49 6 0 4.198923 0.116084 -0.682437 50 6 0 5.182324 0.585044 -1.717012 51 1 0 5.440585 1.639244 -1.569796 52 1 0 6.110942 0.014371 -1.715758 53 1 0 4.745628 0.504340 -2.717883 54 6 0 4.496291 -0.707205 0.336167 55 1 0 3.696632 -0.994805 1.015880 56 6 0 5.822508 -1.296070 0.650584 57 1 0 6.083386 -1.158150 1.700422 58 1 0 6.629255 -0.904604 0.035208 59 17 0 5.821034 -3.097189 0.400113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2812182 0.0887745 0.0738793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.8086791827 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000039 -0.000054 -0.000006 Rot= 1.000000 0.000010 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96035878 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10283598D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582472 -0.000091164 -0.000045118 2 6 0.000035703 0.000132379 0.000063207 3 6 -0.000034492 0.000099838 -0.000018434 4 6 -0.000044884 0.000115216 -0.000076247 5 6 0.000032829 0.000081844 0.000033048 6 6 0.000293922 -0.000324811 -0.000066338 7 1 -0.000007393 -0.000011700 -0.000005462 8 1 -0.000005084 -0.000015108 0.000012188 9 1 -0.000017906 0.000006813 0.000002682 10 1 -0.000002129 -0.000009985 -0.000006729 11 1 -0.000004586 -0.000016870 0.000016391 12 1 -0.000021720 -0.000012141 0.000000042 13 6 0.000371233 0.001224384 -0.000151152 14 1 0.000006310 0.000174631 0.000134697 15 1 -0.000736299 -0.000327999 0.000080071 16 1 0.000057896 -0.001254509 -0.000203130 17 6 0.000067383 -0.000168159 -0.000182700 18 1 -0.000045958 -0.000081648 0.000014719 19 1 -0.000213447 0.000089116 0.000044785 20 1 0.000034718 0.000063736 -0.000026223 21 6 -0.000047917 0.000022471 0.000025005 22 1 -0.000046288 0.000011256 -0.000008216 23 1 0.000011832 -0.000048021 -0.000015936 24 1 0.000038023 0.000036352 -0.000007099 25 6 0.000148633 0.000133819 0.000135252 26 1 -0.000014494 -0.000010531 -0.000017999 27 1 -0.000013196 -0.000000586 0.000009357 28 6 0.000156901 0.000120119 0.000148522 29 1 -0.000003088 -0.000011975 -0.000008167 30 1 -0.000015589 0.000003782 -0.000012262 31 6 0.000101100 0.000085760 0.000011017 32 1 -0.000001458 -0.000006714 0.000004984 33 6 0.000160896 0.000061720 0.000064254 34 6 0.000248235 0.000005780 0.000041598 35 1 -0.000031899 -0.000009952 0.000008313 36 1 0.000009781 0.000001498 0.000007056 37 1 -0.000021449 -0.000000700 -0.000009566 38 6 0.000101106 0.000052647 -0.000088204 39 1 -0.000008194 -0.000005372 0.000016981 40 7 -0.000124213 -0.000245545 0.000047161 41 1 0.000005152 0.000117037 0.000045119 42 1 0.000013957 0.000023487 0.000045227 43 1 0.000017705 0.000033774 -0.000003862 44 1 0.000007142 -0.000028090 0.000012525 45 1 -0.000000219 0.000002479 0.000007109 46 6 0.000058070 0.000041372 0.000010250 47 1 -0.000004714 -0.000006547 -0.000005054 48 1 -0.000000362 0.000002595 -0.000001524 49 6 0.000047159 0.000007356 -0.000014746 50 6 0.000029224 -0.000075320 -0.000066491 51 1 -0.000004577 0.000007450 0.000006405 52 1 0.000001593 0.000003116 0.000001157 53 1 -0.000002179 0.000006951 0.000003365 54 6 0.000052844 0.000035249 0.000008293 55 1 -0.000003323 -0.000005186 -0.000004255 56 6 0.000036936 -0.000006753 -0.000013919 57 1 -0.000003911 -0.000002177 -0.000001322 58 1 -0.000003146 -0.000000045 -0.000000892 59 17 -0.000079694 -0.000026420 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254509 RMS 0.000170297 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 = 0.14202 NET REACTION COORDINATE UP TO THIS POINT = 6.93952 # 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 -5.074030 -0.569998 -0.433649 2 6 0 -1.954208 1.130500 0.030546 3 6 0 -1.852170 0.049736 0.819505 4 6 0 -1.752158 -1.322761 0.200017 5 6 0 -3.099410 -2.090681 0.190364 6 6 0 -4.082087 -1.441529 -0.742083 7 1 0 -1.925430 0.956490 -1.046590 8 1 0 -1.386661 -1.246273 -0.828926 9 1 0 -1.025140 -1.932465 0.748505 10 1 0 -2.894467 -3.118361 -0.137101 11 1 0 -3.487659 -2.153506 1.211690 12 1 0 -3.846513 -1.550416 -1.803722 13 6 0 -5.828906 0.149282 -1.515908 14 1 0 -5.538753 -0.176873 -2.516773 15 1 0 -6.913901 0.036237 -1.402041 16 1 0 -5.629331 1.222594 -1.447028 17 6 0 -5.464846 -0.197704 0.966061 18 1 0 -5.163433 0.837464 1.156574 19 1 0 -6.552151 -0.229697 1.097617 20 1 0 -4.995634 -0.814918 1.731336 21 6 0 -1.818985 0.077721 2.322260 22 1 0 -0.842708 -0.259880 2.687949 23 1 0 -2.005303 1.068281 2.736436 24 1 0 -2.560660 -0.603037 2.756519 25 6 0 -2.072744 2.573670 0.412280 26 1 0 -3.064315 2.944064 0.116183 27 1 0 -2.010451 2.709021 1.494823 28 6 0 -1.020609 3.454719 -0.292578 29 1 0 -1.151660 3.364118 -1.376436 30 1 0 -1.229536 4.501466 -0.037532 31 6 0 1.228987 2.594809 -0.846726 32 1 0 0.820918 2.439566 -1.846644 33 6 0 0.404313 3.118379 0.073034 34 6 0 0.788569 3.415846 1.495204 35 1 0 0.210214 2.807762 2.199856 36 1 0 1.843431 3.233734 1.698797 37 1 0 0.577676 4.463460 1.738077 38 6 0 2.651872 2.156177 -0.682236 39 1 0 3.055780 2.452107 0.289255 40 7 0 -6.146478 -3.559045 -0.750692 41 1 0 -5.694092 -4.255800 -1.343131 42 1 0 -6.253666 -3.940052 0.189569 43 1 0 -7.067191 -3.342322 -1.132416 44 1 0 -5.538508 -2.660773 -0.715562 45 1 0 3.267268 2.654114 -1.441119 46 6 0 2.790668 0.628880 -0.836811 47 1 0 2.139768 0.143004 -0.103297 48 1 0 2.416021 0.344391 -1.830241 49 6 0 4.200060 0.116179 -0.682878 50 6 0 5.183167 0.583861 -1.718289 51 1 0 5.441596 1.638182 -1.572147 52 1 0 6.111716 0.013077 -1.716883 53 1 0 4.745999 0.502349 -2.718891 54 6 0 4.497397 -0.706578 0.336169 55 1 0 3.697834 -0.993265 1.016378 56 6 0 5.823328 -1.296256 0.650245 57 1 0 6.084687 -1.158332 1.699950 58 1 0 6.630100 -0.905514 0.034443 59 17 0 5.820499 -3.097436 0.400169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2809851 0.0887107 0.0738227 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.3160347989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000037 -0.000092 -0.000001 Rot= 1.000000 0.000015 -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) = -1298.96038877 A.U. after 10 cycles NFock= 10 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 0.10228477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373896 -0.000451911 -0.000137450 2 6 0.000033013 0.000146298 0.000042896 3 6 -0.000039171 0.000099373 0.000005223 4 6 -0.000049067 0.000132598 -0.000065134 5 6 -0.000076769 0.000028872 -0.000038408 6 6 -0.000624190 0.000247778 0.000036746 7 1 0.000000464 -0.000013104 -0.000004981 8 1 0.000006553 -0.000006231 0.000001218 9 1 0.000015262 -0.000014352 0.000004237 10 1 0.000007425 -0.000004261 0.000008978 11 1 0.000000011 0.000008037 0.000000069 12 1 0.000040358 0.000022346 -0.000015553 13 6 -0.000880067 -0.001518950 -0.000198218 14 1 0.000035818 -0.000033580 -0.000048340 15 1 0.000576657 0.000273941 -0.000070316 16 1 -0.000001380 0.000847937 0.000162868 17 6 -0.000505591 -0.000010883 -0.000110565 18 1 0.000055773 0.000067111 -0.000015080 19 1 0.000208866 -0.000046363 -0.000017302 20 1 0.000032914 -0.000105204 0.000093287 21 6 -0.000055388 0.000036058 -0.000035588 22 1 0.000051388 -0.000018161 0.000017993 23 1 -0.000002421 0.000050522 0.000014057 24 1 -0.000034965 -0.000028014 0.000003809 25 6 0.000135526 0.000123061 0.000115431 26 1 -0.000024277 -0.000000974 -0.000005599 27 1 0.000002365 -0.000007847 -0.000000400 28 6 0.000142362 0.000120009 0.000127055 29 1 -0.000006226 -0.000001726 -0.000019773 30 1 -0.000006825 -0.000010080 -0.000003275 31 6 0.000105527 0.000076937 0.000022393 32 1 -0.000000499 -0.000004546 -0.000006882 33 6 0.000140484 0.000053774 0.000072179 34 6 0.000210627 0.000003234 0.000092082 35 1 0.000012952 0.000020683 -0.000019742 36 1 -0.000038044 0.000007344 -0.000007334 37 1 -0.000001814 -0.000033674 -0.000012167 38 6 0.000094353 0.000046360 -0.000038855 39 1 -0.000001114 0.000001970 0.000014373 40 7 0.000036809 -0.000109439 0.000129795 41 1 -0.000089891 0.000091670 0.000097233 42 1 -0.000027540 -0.000002460 -0.000108887 43 1 -0.000001416 -0.000069478 0.000014815 44 1 0.000017133 0.000007039 0.000011666 45 1 0.000004358 0.000004680 -0.000009042 46 6 0.000060604 0.000042120 -0.000000933 47 1 -0.000007355 -0.000009476 0.000005923 48 1 -0.000002015 -0.000005386 -0.000010541 49 6 0.000044111 0.000006740 -0.000020275 50 6 0.000033358 -0.000055201 -0.000060537 51 1 0.000001633 -0.000000119 0.000002100 52 1 -0.000001938 0.000000263 0.000002103 53 1 0.000002384 0.000001387 0.000003116 54 6 0.000043906 0.000028591 -0.000004006 55 1 -0.000001713 -0.000002077 0.000000338 56 6 0.000033229 -0.000006433 -0.000020663 57 1 -0.000000549 0.000003816 0.000002174 58 1 -0.000001434 0.000002337 0.000002015 59 17 -0.000078460 -0.000032956 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518950 RMS 0.000181689 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 = 0.14530 NET REACTION COORDINATE UP TO THIS POINT = 7.08483 # 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 -5.077398 -0.574177 -0.435487 2 6 0 -1.953269 1.133893 0.031606 3 6 0 -1.853370 0.052057 0.819444 4 6 0 -1.753887 -1.320022 0.198714 5 6 0 -3.100397 -2.089472 0.190138 6 6 0 -4.084507 -1.443104 -0.742805 7 1 0 -1.924249 0.960917 -1.045698 8 1 0 -1.389328 -1.242671 -0.830516 9 1 0 -1.025734 -1.929591 0.745997 10 1 0 -2.894144 -3.117309 -0.135990 11 1 0 -3.488279 -2.151447 1.211651 12 1 0 -3.848150 -1.552725 -1.804238 13 6 0 -5.834741 0.139974 -1.519361 14 1 0 -5.541503 -0.184930 -2.520037 15 1 0 -6.918331 0.025668 -1.406593 16 1 0 -5.640709 1.216313 -1.449449 17 6 0 -5.469902 -0.200420 0.963575 18 1 0 -5.169834 0.835488 1.152659 19 1 0 -6.556719 -0.234693 1.094343 20 1 0 -5.000260 -0.816583 1.730045 21 6 0 -1.820322 0.078562 2.322255 22 1 0 -0.844716 -0.261934 2.687746 23 1 0 -2.004145 1.069421 2.737352 24 1 0 -2.563912 -0.600838 2.755788 25 6 0 -2.069608 2.576842 0.415016 26 1 0 -3.061055 2.948680 0.120090 27 1 0 -2.006349 2.710817 1.497690 28 6 0 -1.017015 3.457521 -0.289660 29 1 0 -1.148816 3.367921 -1.373553 30 1 0 -1.225066 4.504201 -0.033672 31 6 0 1.231761 2.596905 -0.846106 32 1 0 0.822945 2.442688 -1.845887 33 6 0 0.407957 3.119945 0.074743 34 6 0 0.793379 3.416070 1.496874 35 1 0 0.214860 2.808113 2.201421 36 1 0 1.848147 3.232976 1.699748 37 1 0 0.583427 4.463652 1.740438 38 6 0 2.654520 2.157410 -0.682872 39 1 0 3.059473 2.453313 0.288209 40 7 0 -6.148311 -3.561001 -0.747961 41 1 0 -5.692711 -4.260283 -1.334641 42 1 0 -6.260978 -3.938811 0.192871 43 1 0 -7.067614 -3.347936 -1.135675 44 1 0 -5.541076 -2.662261 -0.713673 45 1 0 3.269564 2.654719 -1.442457 46 6 0 2.792133 0.629959 -0.837094 47 1 0 2.141158 0.144741 -0.103198 48 1 0 2.416913 0.345428 -1.830307 49 6 0 4.201215 0.116341 -0.683505 50 6 0 5.184191 0.582606 -1.719676 51 1 0 5.443420 1.636862 -1.574346 52 1 0 6.112357 0.011175 -1.718239 53 1 0 4.746549 0.500709 -2.720032 54 6 0 4.498431 -0.705906 0.335986 55 1 0 3.698950 -0.991610 1.016717 56 6 0 5.824033 -1.296446 0.649788 57 1 0 6.085813 -1.158465 1.699385 58 1 0 6.630908 -0.906444 0.033653 59 17 0 5.819664 -3.097699 0.400084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2807581 0.0886520 0.0737707 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.8962625169 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000022 -0.000074 0.000001 Rot= 1.000000 0.000009 -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) = -1298.96041843 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10118963D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772579 0.000157951 -0.000002515 2 6 0.000034115 0.000096536 0.000051536 3 6 -0.000030299 0.000096483 -0.000025823 4 6 -0.000048876 0.000091769 -0.000045249 5 6 -0.000013150 0.000072934 0.000010234 6 6 0.000530404 -0.000466774 -0.000121272 7 1 -0.000009003 0.000002861 -0.000002713 8 1 -0.000017697 0.000000284 0.000000297 9 1 -0.000011806 0.000007101 -0.000009068 10 1 -0.000006091 -0.000000053 -0.000000140 11 1 0.000002059 -0.000008151 0.000001819 12 1 -0.000031112 -0.000009408 0.000000159 13 6 0.000158026 0.000305720 -0.000170085 14 1 -0.000073493 0.000064760 0.000153417 15 1 -0.000282292 -0.000167144 0.000016818 16 1 -0.000002861 -0.000397249 -0.000100388 17 6 -0.000012080 -0.000223170 -0.000044227 18 1 0.000000157 -0.000011738 0.000026184 19 1 -0.000105064 0.000029116 0.000015934 20 1 -0.000036017 0.000104663 -0.000084614 21 6 -0.000033572 0.000033651 0.000065746 22 1 -0.000084353 0.000027357 -0.000023379 23 1 0.000008653 -0.000085015 -0.000030352 24 1 0.000042563 0.000051757 -0.000019749 25 6 0.000094499 0.000109104 0.000096561 26 1 0.000018115 -0.000004016 0.000008414 27 1 -0.000001610 -0.000000629 -0.000014727 28 6 0.000119726 0.000097117 0.000098672 29 1 0.000000330 0.000001409 0.000005464 30 1 0.000001821 -0.000001213 0.000000191 31 6 0.000099511 0.000066887 0.000018484 32 1 -0.000001245 0.000000071 0.000000884 33 6 0.000123574 0.000053001 0.000055663 34 6 0.000173379 0.000002299 0.000053247 35 1 0.000002216 -0.000003317 0.000002188 36 1 -0.000002514 -0.000002087 -0.000002424 37 1 -0.000000369 0.000005038 0.000005842 38 6 0.000092401 0.000041502 -0.000025661 39 1 0.000000309 0.000001811 0.000003643 40 7 -0.000364535 -0.000264525 0.000060311 41 1 0.000057153 0.000032224 -0.000012694 42 1 0.000052855 0.000062822 0.000015133 43 1 0.000190908 0.000043060 0.000053072 44 1 0.000002420 0.000009215 0.000018489 45 1 0.000001562 0.000003832 -0.000001950 46 6 0.000058439 0.000036163 -0.000008891 47 1 -0.000002779 -0.000002337 0.000004394 48 1 -0.000001346 -0.000000490 -0.000002931 49 6 0.000045001 0.000004990 -0.000021649 50 6 0.000046703 -0.000046440 -0.000048897 51 1 -0.000001959 -0.000009321 -0.000002325 52 1 -0.000009004 0.000004460 -0.000000528 53 1 0.000000985 0.000000662 0.000000594 54 6 0.000039159 0.000022595 -0.000004987 55 1 0.000001371 0.000001602 -0.000001363 56 6 0.000028059 -0.000007373 -0.000016180 57 1 -0.000000336 -0.000001424 -0.000001432 58 1 -0.000001026 -0.000001186 -0.000000984 59 17 -0.000069403 -0.000029751 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772579 RMS 0.000110868 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 = 0.14685 NET REACTION COORDINATE UP TO THIS POINT = 7.23167 # 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 -5.083129 -0.578414 -0.437547 2 6 0 -1.952354 1.137411 0.032435 3 6 0 -1.854291 0.054665 0.819173 4 6 0 -1.755002 -1.316931 0.197383 5 6 0 -3.100530 -2.087800 0.190329 6 6 0 -4.085442 -1.444577 -0.743615 7 1 0 -1.923459 0.965520 -1.045061 8 1 0 -1.392174 -1.238725 -0.832377 9 1 0 -1.025466 -1.926143 0.743178 10 1 0 -2.893190 -3.115892 -0.134414 11 1 0 -3.488242 -2.148990 1.211950 12 1 0 -3.849529 -1.555252 -1.804947 13 6 0 -5.841908 0.133029 -1.522172 14 1 0 -5.548983 -0.192995 -2.521913 15 1 0 -6.925856 0.014184 -1.409074 16 1 0 -5.650436 1.209081 -1.455025 17 6 0 -5.475347 -0.203673 0.961244 18 1 0 -5.176894 0.833152 1.148806 19 1 0 -6.562204 -0.239304 1.093397 20 1 0 -5.003469 -0.817082 1.728086 21 6 0 -1.822119 0.079787 2.322064 22 1 0 -0.847135 -0.261095 2.687984 23 1 0 -2.006135 1.070014 2.737667 24 1 0 -2.566104 -0.599509 2.754645 25 6 0 -2.066588 2.580133 0.417411 26 1 0 -3.057666 2.953494 0.123343 27 1 0 -2.002711 2.712888 1.500155 28 6 0 -1.013326 3.460330 -0.286909 29 1 0 -1.145726 3.371655 -1.370801 30 1 0 -1.220452 4.506989 -0.030104 31 6 0 1.234669 2.598921 -0.845370 32 1 0 0.825117 2.445650 -1.844993 33 6 0 0.411649 3.121529 0.076441 34 6 0 0.798052 3.416162 1.498619 35 1 0 0.219339 2.808015 2.202882 36 1 0 1.852743 3.231995 1.700813 37 1 0 0.588962 4.463702 1.743251 38 6 0 2.657302 2.158584 -0.683271 39 1 0 3.063114 2.454313 0.287499 40 7 0 -6.150081 -3.564891 -0.745545 41 1 0 -5.692580 -4.264565 -1.329953 42 1 0 -6.263672 -3.939636 0.196430 43 1 0 -7.067995 -3.351378 -1.135263 44 1 0 -5.543087 -2.665929 -0.712041 45 1 0 3.272041 2.655483 -1.443340 46 6 0 2.793819 0.631014 -0.837370 47 1 0 2.142772 0.146379 -0.103141 48 1 0 2.417973 0.346588 -1.830377 49 6 0 4.202586 0.116424 -0.684180 50 6 0 5.185409 0.581322 -1.721093 51 1 0 5.445187 1.635552 -1.576659 52 1 0 6.113269 0.009443 -1.719554 53 1 0 4.747325 0.498916 -2.721210 54 6 0 4.499638 -0.705372 0.335721 55 1 0 3.700216 -0.990042 1.016952 56 6 0 5.824881 -1.296828 0.649264 57 1 0 6.087122 -1.158736 1.698726 58 1 0 6.631844 -0.907677 0.032706 59 17 0 5.818938 -3.098167 0.400135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2805028 0.0885861 0.0737111 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.3842572446 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000032 -0.000074 0.000002 Rot= 1.000000 0.000012 -0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96044522 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10082702D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674832 -0.000571620 -0.000191989 2 6 0.000021843 0.000125823 0.000010675 3 6 -0.000037606 0.000055009 0.000013763 4 6 -0.000033681 0.000095597 -0.000050669 5 6 -0.000041980 -0.000004940 -0.000001995 6 6 -0.000869835 0.000473070 0.000142891 7 1 0.000011720 0.000005629 0.000005990 8 1 0.000010897 0.000008912 -0.000002015 9 1 0.000010280 -0.000000010 0.000001985 10 1 0.000008639 0.000008876 0.000006564 11 1 -0.000001824 0.000014759 -0.000006652 12 1 0.000035750 0.000007550 -0.000028913 13 6 -0.000622133 -0.000533590 0.000050687 14 1 0.000115322 -0.000078790 -0.000224052 15 1 0.000230456 0.000110826 -0.000014927 16 1 -0.000010805 0.000131446 0.000062879 17 6 -0.000233295 0.000050405 -0.000093319 18 1 -0.000036337 -0.000068973 -0.000037703 19 1 0.000058719 -0.000011016 -0.000006271 20 1 0.000005299 -0.000082082 0.000056390 21 6 -0.000099449 -0.000020774 -0.000091666 22 1 0.000088056 -0.000033419 0.000024772 23 1 -0.000012809 0.000135656 0.000054836 24 1 -0.000031151 -0.000032747 -0.000001224 25 6 0.000092950 0.000097258 0.000073126 26 1 -0.000002381 0.000006728 0.000002338 27 1 0.000007969 0.000002784 0.000011066 28 6 0.000108956 0.000086708 0.000084112 29 1 0.000004817 0.000005781 -0.000000489 30 1 0.000005974 0.000003332 0.000005402 31 6 0.000086114 0.000060344 0.000022227 32 1 0.000004254 0.000004458 -0.000001264 33 6 0.000105998 0.000045970 0.000057786 34 6 0.000132026 0.000003992 0.000062271 35 1 0.000012226 0.000004614 -0.000004046 36 1 0.000010143 0.000002453 0.000002150 37 1 0.000010747 -0.000013749 -0.000001369 38 6 0.000075406 0.000035916 -0.000010419 39 1 0.000008383 0.000004465 0.000004234 40 7 0.000114524 0.000134911 0.000343284 41 1 -0.000001349 -0.000146630 -0.000066225 42 1 -0.000036817 -0.000042774 -0.000090005 43 1 -0.000127281 -0.000060604 -0.000049156 44 1 0.000001522 0.000002929 -0.000011409 45 1 0.000010217 0.000004399 -0.000008944 46 6 0.000050191 0.000033020 -0.000010281 47 1 0.000001296 0.000000685 0.000002690 48 1 0.000002547 0.000000312 -0.000001865 49 6 0.000038706 0.000005603 -0.000021146 50 6 0.000030855 -0.000037763 -0.000045279 51 1 0.000003795 0.000000228 -0.000002950 52 1 0.000004327 -0.000004406 -0.000001907 53 1 0.000001447 -0.000003504 -0.000000951 54 6 0.000035032 0.000018253 -0.000008689 55 1 0.000002879 0.000001732 0.000000207 56 6 0.000025504 -0.000008720 -0.000018697 57 1 0.000002543 0.000000074 -0.000000050 58 1 0.000000748 -0.000002004 -0.000000314 59 17 -0.000065177 -0.000032394 0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869835 RMS 0.000133682 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 = 0.14855 NET REACTION COORDINATE UP TO THIS POINT = 7.38022 # 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 -5.086086 -0.582366 -0.439689 2 6 0 -1.951452 1.140892 0.033270 3 6 0 -1.855862 0.056975 0.818865 4 6 0 -1.757099 -1.314154 0.195771 5 6 0 -3.101889 -2.086621 0.189885 6 6 0 -4.088704 -1.446243 -0.744493 7 1 0 -1.921722 0.970290 -1.044390 8 1 0 -1.395249 -1.234823 -0.834279 9 1 0 -1.026355 -1.923147 0.740304 10 1 0 -2.893163 -3.114784 -0.133600 11 1 0 -3.489067 -2.146935 1.211729 12 1 0 -3.852063 -1.558108 -1.805722 13 6 0 -5.847725 0.124793 -1.525439 14 1 0 -5.551024 -0.200102 -2.525410 15 1 0 -6.930824 0.003394 -1.413215 16 1 0 -5.660130 1.201715 -1.457790 17 6 0 -5.480195 -0.206623 0.958453 18 1 0 -5.183699 0.830555 1.145296 19 1 0 -6.567080 -0.243755 1.089205 20 1 0 -5.008665 -0.819307 1.726494 21 6 0 -1.823979 0.080613 2.321789 22 1 0 -0.849658 -0.263633 2.687388 23 1 0 -2.004883 1.071449 2.738579 24 1 0 -2.569994 -0.597130 2.753596 25 6 0 -2.063468 2.583376 0.420005 26 1 0 -3.054290 2.958376 0.127151 27 1 0 -1.998582 2.714790 1.502884 28 6 0 -1.009656 3.463213 -0.283956 29 1 0 -1.142615 3.375851 -1.367889 30 1 0 -1.215690 4.509811 -0.025945 31 6 0 1.237568 2.601113 -0.844606 32 1 0 0.827426 2.449157 -1.844187 33 6 0 0.415303 3.123057 0.078277 34 6 0 0.802898 3.416088 1.500489 35 1 0 0.224909 2.807082 2.204679 36 1 0 1.857871 3.231789 1.701489 37 1 0 0.594021 4.463373 1.746456 38 6 0 2.660104 2.159952 -0.683755 39 1 0 3.067090 2.455664 0.286559 40 7 0 -6.151791 -3.567595 -0.741788 41 1 0 -5.692991 -4.269310 -1.323181 42 1 0 -6.267502 -3.940907 0.200402 43 1 0 -7.069855 -3.357942 -1.134164 44 1 0 -5.545976 -2.667810 -0.710091 45 1 0 3.274489 2.656256 -1.444549 46 6 0 2.795473 0.632234 -0.837602 47 1 0 2.144412 0.148259 -0.102947 48 1 0 2.419010 0.347843 -1.830383 49 6 0 4.203923 0.116673 -0.684837 50 6 0 5.186593 0.580061 -1.722576 51 1 0 5.447046 1.634285 -1.579286 52 1 0 6.114136 0.007645 -1.720885 53 1 0 4.748080 0.496904 -2.722443 54 6 0 4.500837 -0.704675 0.335465 55 1 0 3.701533 -0.988270 1.017283 56 6 0 5.825740 -1.297040 0.648701 57 1 0 6.088528 -1.158806 1.698008 58 1 0 6.632780 -0.908780 0.031682 59 17 0 5.818232 -3.098455 0.400170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2802653 0.0885243 0.0736551 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.9492397061 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000015 -0.000096 0.000002 Rot= 1.000000 0.000010 -0.000005 -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) = -1298.96046996 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10135935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159051 0.000473956 0.000121474 2 6 0.000035796 0.000064380 0.000063656 3 6 -0.000038189 0.000129551 -0.000056122 4 6 -0.000069310 0.000090542 -0.000051968 5 6 -0.000034663 0.000080210 -0.000015554 6 6 0.000991177 -0.000710396 -0.000259835 7 1 -0.000014503 -0.000001277 -0.000006155 8 1 -0.000022307 -0.000005608 0.000002498 9 1 -0.000014153 0.000003086 -0.000011338 10 1 -0.000011428 -0.000007374 -0.000002855 11 1 -0.000002504 -0.000012678 0.000009827 12 1 -0.000048766 -0.000010862 0.000059531 13 6 0.000218306 -0.000186285 -0.000328153 14 1 -0.000191245 0.000075007 0.000307456 15 1 -0.000133733 -0.000113293 -0.000010553 16 1 -0.000021534 0.000045278 -0.000050267 17 6 -0.000165605 -0.000237049 -0.000036680 18 1 0.000052245 0.000090967 0.000028888 19 1 -0.000003145 -0.000009154 0.000003007 20 1 -0.000032454 0.000073801 -0.000059677 21 6 0.000010967 0.000112018 0.000094367 22 1 -0.000113953 0.000035105 -0.000031829 23 1 0.000007079 -0.000180526 -0.000071343 24 1 0.000016273 0.000045945 -0.000002758 25 6 0.000094975 0.000095908 0.000080131 26 1 0.000002800 -0.000000750 0.000004826 27 1 -0.000002151 -0.000003049 -0.000010034 28 6 0.000115195 0.000092961 0.000092266 29 1 -0.000001910 0.000000766 0.000002357 30 1 0.000001445 -0.000006953 -0.000000929 31 6 0.000090251 0.000067348 0.000022437 32 1 -0.000000893 0.000000621 0.000003219 33 6 0.000112728 0.000042554 0.000055151 34 6 0.000158243 -0.000012222 0.000080399 35 1 0.000022021 0.000022625 -0.000027648 36 1 -0.000039173 0.000005617 -0.000003379 37 1 0.000005816 -0.000025617 -0.000000795 38 6 0.000093570 0.000042049 -0.000017875 39 1 -0.000004760 -0.000002912 -0.000007525 40 7 -0.000270515 -0.000282773 -0.000037417 41 1 0.000039927 0.000082998 0.000016179 42 1 0.000045881 0.000070470 0.000074315 43 1 0.000154558 0.000053679 0.000051674 44 1 -0.000001047 -0.000055540 0.000019155 45 1 -0.000008177 -0.000003091 0.000006730 46 6 0.000053189 0.000035953 -0.000004649 47 1 0.000000679 0.000000925 -0.000001753 48 1 -0.000001389 0.000000954 0.000001785 49 6 0.000043891 0.000005224 -0.000023266 50 6 0.000037927 -0.000044719 -0.000047227 51 1 -0.000001531 -0.000002394 -0.000001178 52 1 -0.000001689 0.000000775 0.000000898 53 1 -0.000001827 0.000000019 -0.000000465 54 6 0.000039638 0.000019084 -0.000007283 55 1 0.000001494 0.000001709 -0.000000834 56 6 0.000029095 -0.000008623 -0.000019555 57 1 0.000000135 0.000000557 -0.000000959 58 1 -0.000000970 0.000000640 -0.000000652 59 17 -0.000062726 -0.000040134 0.000006283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159051 RMS 0.000152359 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 = 0.14803 NET REACTION COORDINATE UP TO THIS POINT = 7.52825 # 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 -5.091960 -0.586152 -0.441421 2 6 0 -1.950652 1.144136 0.033936 3 6 0 -1.856675 0.059435 0.818437 4 6 0 -1.757986 -1.311257 0.194435 5 6 0 -3.101848 -2.084931 0.190212 6 6 0 -4.088357 -1.446978 -0.745242 7 1 0 -1.921225 0.974627 -1.043926 8 1 0 -1.398223 -1.231161 -0.836259 9 1 0 -1.025718 -1.919841 0.737300 10 1 0 -2.892481 -3.113442 -0.131898 11 1 0 -3.489187 -2.144221 1.212087 12 1 0 -3.852210 -1.559522 -1.806232 13 6 0 -5.855118 0.117164 -1.528434 14 1 0 -5.560180 -0.209770 -2.526884 15 1 0 -6.938263 -0.009105 -1.415633 16 1 0 -5.672224 1.195562 -1.464385 17 6 0 -5.486129 -0.209471 0.956367 18 1 0 -5.190571 0.828675 1.141505 19 1 0 -6.572765 -0.248051 1.088116 20 1 0 -5.012951 -0.819898 1.724899 21 6 0 -1.826186 0.081661 2.321463 22 1 0 -0.852918 -0.263405 2.688130 23 1 0 -2.007450 1.071680 2.738434 24 1 0 -2.573434 -0.595563 2.751959 25 6 0 -2.060683 2.586370 0.422262 26 1 0 -3.051236 2.962926 0.130519 27 1 0 -1.994953 2.716458 1.505232 28 6 0 -1.006246 3.465832 -0.281274 29 1 0 -1.139777 3.379677 -1.365234 30 1 0 -1.211275 4.512348 -0.022164 31 6 0 1.240263 2.603002 -0.843860 32 1 0 0.829538 2.452202 -1.843367 33 6 0 0.418666 3.124346 0.079955 34 6 0 0.807148 3.415778 1.502243 35 1 0 0.228676 2.807035 2.206011 36 1 0 1.861801 3.229996 1.702803 37 1 0 0.599698 4.463020 1.749174 38 6 0 2.662683 2.161057 -0.684067 39 1 0 3.070529 2.456655 0.285896 40 7 0 -6.151954 -3.570118 -0.739235 41 1 0 -5.690913 -4.273135 -1.317168 42 1 0 -6.269128 -3.939069 0.204676 43 1 0 -7.068540 -3.360731 -1.134383 44 1 0 -5.546587 -2.670310 -0.708804 45 1 0 3.276716 2.656966 -1.445350 46 6 0 2.797062 0.633244 -0.837788 47 1 0 2.145995 0.149822 -0.102786 48 1 0 2.419942 0.348962 -1.830344 49 6 0 4.205221 0.116742 -0.685508 50 6 0 5.187667 0.578738 -1.724062 51 1 0 5.448511 1.633015 -1.581921 52 1 0 6.115008 0.006019 -1.722144 53 1 0 4.748731 0.494756 -2.723678 54 6 0 4.502045 -0.704193 0.335155 55 1 0 3.702872 -0.986699 1.017575 56 6 0 5.826613 -1.297480 0.648029 57 1 0 6.090005 -1.159031 1.697154 58 1 0 6.633673 -0.910130 0.030464 59 17 0 5.817507 -3.099017 0.400223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2800599 0.0884637 0.0736025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.4958305820 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000051 -0.000065 0.000002 Rot= 1.000000 0.000014 -0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96049227 A.U. after 11 cycles NFock= 11 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 0.10293254D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123627 -0.000807676 -0.000370486 2 6 0.000017360 0.000163162 -0.000026016 3 6 -0.000030450 0.000000716 0.000049050 4 6 -0.000012292 0.000076064 -0.000042922 5 6 0.000019905 0.000029530 0.000032014 6 6 -0.001414339 0.000826421 0.000288266 7 1 0.000018335 0.000000136 0.000010116 8 1 0.000025491 0.000007268 -0.000000222 9 1 0.000017390 0.000000934 0.000011634 10 1 0.000018774 0.000006620 0.000003986 11 1 0.000011316 0.000015830 -0.000016883 12 1 0.000050048 0.000011620 -0.000065722 13 6 -0.000691927 -0.000061202 0.000305621 14 1 0.000254760 -0.000108033 -0.000436217 15 1 0.000193270 0.000095201 0.000034556 16 1 -0.000010909 -0.000305566 0.000036123 17 6 -0.000122734 0.000027503 -0.000113972 18 1 -0.000056212 -0.000101413 -0.000008915 19 1 -0.000041433 0.000010644 0.000003204 20 1 0.000024483 -0.000040930 0.000030238 21 6 -0.000162433 -0.000125100 -0.000098251 22 1 0.000066081 -0.000022978 0.000016537 23 1 -0.000004089 0.000207119 0.000091164 24 1 0.000034154 0.000000741 -0.000028376 25 6 0.000080071 0.000096993 0.000078606 26 1 0.000006728 -0.000004754 -0.000003048 27 1 -0.000001299 0.000001479 0.000000995 28 6 0.000104935 0.000084720 0.000084135 29 1 0.000001577 -0.000000653 0.000001308 30 1 -0.000001001 -0.000000461 -0.000001095 31 6 0.000082462 0.000059562 0.000020203 32 1 0.000000560 -0.000001054 -0.000002571 33 6 0.000106151 0.000045643 0.000054188 34 6 0.000128102 -0.000003844 0.000013431 35 1 -0.000034073 -0.000037711 0.000040007 36 1 0.000053646 -0.000012862 0.000002719 37 1 -0.000009893 0.000037794 0.000003501 38 6 0.000075700 0.000037157 -0.000011599 39 1 0.000002791 0.000001863 0.000004847 40 7 0.000049811 -0.000183818 0.000298352 41 1 -0.000057788 -0.000019583 0.000028109 42 1 -0.000036682 -0.000017136 -0.000151173 43 1 -0.000094666 -0.000047795 -0.000027652 44 1 0.000076803 0.000092960 -0.000029447 45 1 0.000007214 0.000002289 -0.000006132 46 6 0.000049304 0.000033394 -0.000008346 47 1 -0.000000695 -0.000001744 0.000002524 48 1 0.000000849 -0.000001868 -0.000000782 49 6 0.000040150 0.000005746 -0.000020980 50 6 0.000028061 -0.000040286 -0.000049907 51 1 -0.000000007 0.000001502 0.000000167 52 1 0.000004472 -0.000002697 -0.000000989 53 1 -0.000000055 -0.000001683 -0.000000201 54 6 0.000038313 0.000018940 -0.000008579 55 1 0.000001026 -0.000001521 -0.000000760 56 6 0.000029662 -0.000010202 -0.000022645 57 1 0.000000513 -0.000001344 -0.000000275 58 1 -0.000000477 -0.000002124 -0.000000002 59 17 -0.000060441 -0.000033515 0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414339 RMS 0.000188954 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 = 0.14671 NET REACTION COORDINATE UP TO THIS POINT = 7.67496 # 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 -5.094247 -0.589560 -0.443550 2 6 0 -1.949613 1.147756 0.034539 3 6 0 -1.858218 0.061913 0.818057 4 6 0 -1.759935 -1.308216 0.192707 5 6 0 -3.103049 -2.083476 0.189803 6 6 0 -4.093030 -1.449269 -0.745828 7 1 0 -1.918774 0.979432 -1.043433 8 1 0 -1.400963 -1.226929 -0.838207 9 1 0 -1.026523 -1.916558 0.734443 10 1 0 -2.891939 -3.112070 -0.130845 11 1 0 -3.489198 -2.141992 1.212108 12 1 0 -3.856021 -1.563062 -1.806795 13 6 0 -5.860183 0.110232 -1.531104 14 1 0 -5.561249 -0.215606 -2.530372 15 1 0 -6.942436 -0.017931 -1.418345 16 1 0 -5.679267 1.187926 -1.466686 17 6 0 -5.490136 -0.211910 0.953702 18 1 0 -5.197184 0.826675 1.138727 19 1 0 -6.576970 -0.252613 1.084405 20 1 0 -5.016518 -0.821064 1.723094 21 6 0 -1.828434 0.082824 2.321101 22 1 0 -0.855675 -0.264422 2.687554 23 1 0 -2.007398 1.073383 2.739293 24 1 0 -2.576688 -0.593501 2.750780 25 6 0 -2.057751 2.589715 0.424466 26 1 0 -3.047889 2.967765 0.133416 27 1 0 -1.991540 2.718615 1.507543 28 6 0 -1.002598 3.468791 -0.278485 29 1 0 -1.136534 3.383934 -1.362487 30 1 0 -1.206534 4.515250 -0.018226 31 6 0 1.243168 2.605201 -0.843034 32 1 0 0.831967 2.455784 -1.842555 33 6 0 0.422233 3.125871 0.081785 34 6 0 0.811689 3.415443 1.504217 35 1 0 0.233290 2.806071 2.207740 36 1 0 1.866488 3.228703 1.703843 37 1 0 0.605039 4.462615 1.752561 38 6 0 2.665475 2.162406 -0.684337 39 1 0 3.074341 2.457896 0.285250 40 7 0 -6.155060 -3.575234 -0.735958 41 1 0 -5.693381 -4.280369 -1.310700 42 1 0 -6.275148 -3.941612 0.208328 43 1 0 -7.070698 -3.366772 -1.134018 44 1 0 -5.548927 -2.675164 -0.707197 45 1 0 3.279259 2.657807 -1.446187 46 6 0 2.798785 0.634461 -0.837892 47 1 0 2.147746 0.151620 -0.102477 48 1 0 2.421034 0.350228 -1.830222 49 6 0 4.206660 0.117030 -0.686098 50 6 0 5.188867 0.577574 -1.725528 51 1 0 5.450106 1.631930 -1.584723 52 1 0 6.116034 0.004549 -1.723365 53 1 0 4.749519 0.492545 -2.724884 54 6 0 4.503410 -0.703524 0.334896 55 1 0 3.704391 -0.985046 1.017900 56 6 0 5.827668 -1.297715 0.647365 57 1 0 6.091727 -1.159081 1.696294 58 1 0 6.634737 -0.911319 0.029213 59 17 0 5.816993 -3.099319 0.400262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2797850 0.0883994 0.0735415 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.0345465144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000003 -0.000099 0.000006 Rot= 1.000000 0.000011 -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) = -1298.96051391 A.U. after 10 cycles NFock= 10 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 0.10306387D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480199 0.000680799 0.000318074 2 6 0.000041303 0.000031964 0.000090119 3 6 -0.000058714 0.000179449 -0.000094302 4 6 -0.000102304 0.000110615 -0.000074537 5 6 -0.000116595 0.000024613 -0.000046408 6 6 0.001487470 -0.000899893 -0.000336314 7 1 -0.000016815 -0.000007910 -0.000011899 8 1 -0.000022023 -0.000012227 0.000005789 9 1 -0.000024202 -0.000006813 -0.000011460 10 1 -0.000034469 0.000004369 -0.000008188 11 1 -0.000019087 -0.000020411 0.000016702 12 1 -0.000063646 -0.000032651 0.000068826 13 6 0.000291113 -0.000571615 -0.000507097 14 1 -0.000262854 0.000103975 0.000442909 15 1 -0.000155535 -0.000078126 -0.000038660 16 1 0.000004270 0.000394014 -0.000000623 17 6 -0.000174600 -0.000144343 -0.000063731 18 1 0.000020248 0.000065651 -0.000019178 19 1 0.000048389 -0.000000289 -0.000003419 20 1 -0.000003526 0.000000396 0.000005210 21 6 0.000007114 0.000194556 0.000031115 22 1 -0.000014494 -0.000003063 -0.000006767 23 1 -0.000003048 -0.000161891 -0.000072316 24 1 -0.000064189 -0.000019853 0.000033111 25 6 0.000103545 0.000099906 0.000061376 26 1 -0.000019482 -0.000000126 -0.000004013 27 1 -0.000003934 -0.000003272 0.000001909 28 6 0.000116856 0.000096001 0.000094562 29 1 -0.000005244 -0.000003319 -0.000004669 30 1 -0.000004770 -0.000006744 -0.000004703 31 6 0.000088178 0.000067889 0.000026184 32 1 -0.000002873 -0.000002537 0.000003479 33 6 0.000110299 0.000037528 0.000057733 34 6 0.000148785 -0.000029145 0.000081684 35 1 0.000010764 0.000021994 -0.000024857 36 1 -0.000033839 0.000009140 -0.000003297 37 1 -0.000000981 -0.000028304 -0.000010984 38 6 0.000087056 0.000036905 -0.000015604 39 1 -0.000006883 -0.000001775 -0.000003068 40 7 0.000149499 0.000192710 0.000051231 41 1 0.000005058 -0.000035459 -0.000003896 42 1 0.000003410 -0.000028269 0.000073975 43 1 -0.000020277 -0.000010798 -0.000014221 44 1 -0.000126815 -0.000206000 0.000014992 45 1 -0.000010013 -0.000003006 0.000004175 46 6 0.000051668 0.000033945 -0.000002640 47 1 -0.000001202 -0.000000332 -0.000001988 48 1 -0.000001849 0.000000295 0.000002469 49 6 0.000042086 0.000004529 -0.000025578 50 6 0.000031531 -0.000051320 -0.000056364 51 1 -0.000002780 0.000001388 0.000002361 52 1 -0.000002510 0.000003751 0.000003562 53 1 -0.000001703 0.000003437 0.000003560 54 6 0.000044738 0.000019161 -0.000009468 55 1 -0.000000742 0.000000151 0.000000057 56 6 0.000033747 -0.000007645 -0.000027115 57 1 -0.000001544 0.000002424 0.000000993 58 1 -0.000002261 0.000004714 0.000002282 59 17 -0.000061127 -0.000049134 0.000008929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487470 RMS 0.000206646 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 = 0.14519 NET REACTION COORDINATE UP TO THIS POINT = 7.82015 # 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 -5.099883 -0.593102 -0.445119 2 6 0 -1.948889 1.150755 0.035124 3 6 0 -1.859277 0.064153 0.817513 4 6 0 -1.761175 -1.305677 0.191339 5 6 0 -3.103400 -2.082166 0.189899 6 6 0 -4.091591 -1.449232 -0.746746 7 1 0 -1.918209 0.983634 -1.043068 8 1 0 -1.404479 -1.223504 -0.840279 9 1 0 -1.026175 -1.913597 0.731256 10 1 0 -2.892055 -3.110970 -0.129827 11 1 0 -3.490214 -2.139704 1.212062 12 1 0 -3.856236 -1.564876 -1.807730 13 6 0 -5.867057 0.102482 -1.534292 14 1 0 -5.569037 -0.224786 -2.531804 15 1 0 -6.949566 -0.031507 -1.422298 16 1 0 -5.692601 1.182703 -1.472218 17 6 0 -5.495813 -0.214508 0.951605 18 1 0 -5.204299 0.824908 1.134286 19 1 0 -6.582518 -0.256092 1.082719 20 1 0 -5.021349 -0.821946 1.721930 21 6 0 -1.830647 0.083667 2.320639 22 1 0 -0.859299 -0.266920 2.687963 23 1 0 -2.007715 1.074085 2.739106 24 1 0 -2.582003 -0.590647 2.749040 25 6 0 -2.055196 2.592523 0.426536 26 1 0 -3.045084 2.972117 0.136548 27 1 0 -1.988166 2.720240 1.509734 28 6 0 -0.999418 3.471346 -0.275801 29 1 0 -1.133771 3.388147 -1.359872 30 1 0 -1.202157 4.517691 -0.014047 31 6 0 1.245634 2.607045 -0.842292 32 1 0 0.834028 2.459203 -1.841859 33 6 0 0.425290 3.126904 0.083499 34 6 0 0.815670 3.414534 1.506079 35 1 0 0.237718 2.804373 2.209251 36 1 0 1.870568 3.227343 1.704746 37 1 0 0.609496 4.461406 1.755952 38 6 0 2.667833 2.163472 -0.684673 39 1 0 3.077766 2.459021 0.284458 40 7 0 -6.153970 -3.576354 -0.732628 41 1 0 -5.688804 -4.284830 -1.301077 42 1 0 -6.278498 -3.938654 0.212961 43 1 0 -7.068552 -3.372536 -1.136398 44 1 0 -5.550362 -2.676260 -0.705362 45 1 0 3.281217 2.658371 -1.447169 46 6 0 2.800171 0.635417 -0.837951 47 1 0 2.149236 0.153215 -0.102043 48 1 0 2.421696 0.351223 -1.830002 49 6 0 4.207784 0.117099 -0.686753 50 6 0 5.189678 0.576216 -1.727101 51 1 0 5.451132 1.630712 -1.587759 52 1 0 6.116774 0.003092 -1.724557 53 1 0 4.749977 0.489988 -2.726199 54 6 0 4.504576 -0.702997 0.334604 55 1 0 3.705802 -0.983344 1.018371 56 6 0 5.828547 -1.298069 0.646587 57 1 0 6.093391 -1.159121 1.695277 58 1 0 6.635558 -0.912634 0.027751 59 17 0 5.816277 -3.099831 0.400357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2796216 0.0883464 0.0734967 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.6387841592 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000073 -0.000088 -0.000005 Rot= 1.000000 0.000015 -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) = -1298.96053292 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10483512D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001246333 -0.000905895 -0.000451869 2 6 0.000012859 0.000198104 -0.000051340 3 6 -0.000021574 -0.000013700 0.000055076 4 6 0.000008400 0.000087024 -0.000040003 5 6 0.000112013 0.000096109 0.000069388 6 6 -0.001650284 0.000805223 0.000162313 7 1 0.000004957 -0.000019538 0.000009432 8 1 0.000032641 -0.000011722 0.000010324 9 1 0.000030494 -0.000006103 0.000023493 10 1 0.000035598 -0.000018216 0.000003451 11 1 0.000022983 0.000009025 -0.000017482 12 1 0.000087070 0.000075352 0.000048243 13 6 -0.000804823 0.000135461 0.000311567 14 1 0.000264371 -0.000040572 -0.000387827 15 1 0.000288462 0.000105673 0.000044846 16 1 -0.000012666 -0.000511175 -0.000021670 17 6 -0.000281649 -0.000134402 -0.000083377 18 1 0.000050901 0.000057654 0.000067282 19 1 0.000009547 -0.000021796 0.000008543 20 1 0.000015083 0.000051664 -0.000033596 21 6 -0.000146372 -0.000121248 0.000031420 22 1 -0.000092880 0.000037342 -0.000021690 23 1 0.000025052 0.000039923 0.000029323 24 1 0.000132556 0.000083897 -0.000052510 25 6 0.000091133 0.000109950 0.000096682 26 1 0.000000121 -0.000026347 -0.000007692 27 1 -0.000013736 -0.000011346 -0.000014057 28 6 0.000125013 0.000107031 0.000101901 29 1 -0.000013386 -0.000015380 -0.000006354 30 1 -0.000018829 -0.000020845 -0.000014665 31 6 0.000097888 0.000073389 0.000019502 32 1 -0.000009441 -0.000013583 -0.000005262 33 6 0.000119603 0.000041028 0.000069289 34 6 0.000163661 -0.000037942 0.000081816 35 1 -0.000006524 0.000013016 -0.000021425 36 1 -0.000030766 0.000003166 -0.000004281 37 1 -0.000014572 -0.000011799 -0.000011372 38 6 0.000097494 0.000048845 -0.000017550 39 1 -0.000017125 -0.000007561 -0.000003218 40 7 -0.000546694 -0.000912050 0.000013506 41 1 -0.000037626 0.000259569 0.000113117 42 1 0.000041017 0.000123066 -0.000085240 43 1 0.000257427 0.000033921 0.000095485 44 1 0.000235771 0.000316186 -0.000018597 45 1 -0.000010539 -0.000005463 0.000003339 46 6 0.000055200 0.000040558 -0.000000714 47 1 -0.000005957 -0.000008172 -0.000001363 48 1 -0.000005486 -0.000007443 0.000000155 49 6 0.000047728 0.000006529 -0.000022004 50 6 0.000029606 -0.000051677 -0.000062408 51 1 -0.000008125 0.000002133 0.000008176 52 1 -0.000000127 0.000000346 0.000002804 53 1 -0.000005270 0.000003087 0.000001840 54 6 0.000047473 0.000024953 -0.000007216 55 1 -0.000003812 -0.000006772 -0.000002836 56 6 0.000041423 -0.000011192 -0.000031456 57 1 -0.000006178 -0.000001631 0.000001182 58 1 -0.000005648 0.000000329 0.000002768 59 17 -0.000059787 -0.000035985 0.000012813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650284 RMS 0.000228872 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 = 0.14460 NET REACTION COORDINATE UP TO THIS POINT = 7.96475 # 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 -5.102277 -0.595968 -0.447144 2 6 0 -1.947857 1.154185 0.035628 3 6 0 -1.860491 0.066610 0.817198 4 6 0 -1.762565 -1.302673 0.189989 5 6 0 -3.104248 -2.080218 0.189584 6 6 0 -4.096052 -1.450943 -0.747491 7 1 0 -1.915962 0.987923 -1.042632 8 1 0 -1.406122 -1.219885 -0.841668 9 1 0 -1.026844 -1.910410 0.729326 10 1 0 -2.891370 -3.109198 -0.128721 11 1 0 -3.490067 -2.137137 1.212091 12 1 0 -3.857775 -1.565502 -1.807645 13 6 0 -5.873430 0.095595 -1.536658 14 1 0 -5.572654 -0.231085 -2.534846 15 1 0 -6.954661 -0.040699 -1.423363 16 1 0 -5.701119 1.174883 -1.476118 17 6 0 -5.500238 -0.216549 0.949114 18 1 0 -5.211089 0.823826 1.131656 19 1 0 -6.586735 -0.261556 1.079773 20 1 0 -5.024115 -0.821655 1.720009 21 6 0 -1.833270 0.084878 2.320365 22 1 0 -0.862916 -0.267061 2.688194 23 1 0 -2.008964 1.075290 2.739560 24 1 0 -2.585334 -0.588566 2.747759 25 6 0 -2.052421 2.595641 0.428578 26 1 0 -3.041944 2.976474 0.139116 27 1 0 -1.985181 2.722032 1.511883 28 6 0 -0.995867 3.474062 -0.273137 29 1 0 -1.130727 3.391858 -1.357229 30 1 0 -1.197803 4.520296 -0.010493 31 6 0 1.248503 2.609152 -0.841516 32 1 0 0.836337 2.462554 -1.841052 33 6 0 0.428781 3.128265 0.085275 34 6 0 0.819749 3.413874 1.508086 35 1 0 0.241191 2.803493 2.210424 36 1 0 1.874371 3.225393 1.706486 37 1 0 0.614509 4.460588 1.759209 38 6 0 2.670547 2.164689 -0.684913 39 1 0 3.081262 2.460124 0.283892 40 7 0 -6.155673 -3.581694 -0.729869 41 1 0 -5.686465 -4.293182 -1.290710 42 1 0 -6.285039 -3.935422 0.218421 43 1 0 -7.066624 -3.378056 -1.140478 44 1 0 -5.550591 -2.680135 -0.705336 45 1 0 3.283647 2.659071 -1.447941 46 6 0 2.801817 0.636495 -0.837943 47 1 0 2.150971 0.154887 -0.101544 48 1 0 2.422523 0.352227 -1.829674 49 6 0 4.209173 0.117261 -0.687368 50 6 0 5.190658 0.574980 -1.728699 51 1 0 5.452261 1.629604 -1.590687 52 1 0 6.117662 0.001708 -1.725951 53 1 0 4.750387 0.487640 -2.727464 54 6 0 4.505987 -0.702440 0.334298 55 1 0 3.707383 -0.981864 1.018646 56 6 0 5.829660 -1.298408 0.645819 57 1 0 6.095142 -1.159227 1.694312 58 1 0 6.636624 -0.913906 0.026358 59 17 0 5.815790 -3.100242 0.400392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2793722 0.0882845 0.0734395 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.2138084829 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000008 -0.000069 0.000019 Rot= 1.000000 0.000016 -0.000004 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96055385 A.U. after 10 cycles NFock= 10 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 0.10508834D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367954 0.000561694 0.000152102 2 6 0.000050917 0.000034320 0.000083977 3 6 -0.000058918 0.000159019 -0.000067842 4 6 -0.000107237 0.000088635 -0.000064283 5 6 -0.000145387 0.000040725 -0.000069040 6 6 0.001258172 -0.000629358 0.000048858 7 1 -0.000008084 -0.000004083 -0.000009391 8 1 -0.000010828 -0.000005643 -0.000005864 9 1 -0.000028471 -0.000008157 -0.000006559 10 1 -0.000030700 0.000006362 -0.000009980 11 1 -0.000009503 -0.000018150 0.000015822 12 1 -0.000084892 -0.000087441 -0.000204565 13 6 0.000326388 -0.000585571 -0.000380919 14 1 -0.000188905 0.000054068 0.000302198 15 1 -0.000162929 -0.000060092 -0.000012405 16 1 0.000028038 0.000396128 0.000063326 17 6 0.000022529 -0.000013915 -0.000110159 18 1 -0.000073138 -0.000082346 -0.000054055 19 1 -0.000044697 0.000036968 0.000013189 20 1 0.000034991 -0.000056119 0.000065674 21 6 -0.000058624 0.000129844 -0.000065589 22 1 0.000088431 -0.000034348 0.000018165 23 1 -0.000014082 0.000007439 0.000000648 24 1 -0.000084200 -0.000061611 0.000032732 25 6 0.000090113 0.000088047 0.000051909 26 1 -0.000014341 0.000002783 -0.000009488 27 1 -0.000005882 0.000001791 0.000001045 28 6 0.000100105 0.000076329 0.000084513 29 1 -0.000000736 -0.000006382 -0.000005280 30 1 -0.000004234 0.000007816 -0.000005859 31 6 0.000075919 0.000062347 0.000024996 32 1 -0.000000630 -0.000004587 0.000003965 33 6 0.000098296 0.000034040 0.000044138 34 6 0.000114119 -0.000023649 0.000032294 35 1 -0.000028533 -0.000020927 0.000026032 36 1 0.000030428 -0.000005912 -0.000001194 37 1 -0.000009998 0.000017095 -0.000003976 38 6 0.000071417 0.000029800 -0.000018112 39 1 -0.000000240 0.000000917 0.000007001 40 7 0.000632275 0.000494725 0.000411243 41 1 -0.000125851 -0.000005488 0.000075239 42 1 -0.000059161 -0.000025432 -0.000310697 43 1 -0.000185372 -0.000125830 -0.000041751 44 1 -0.000226707 -0.000429098 -0.000006823 45 1 -0.000001897 -0.000000333 0.000003070 46 6 0.000042460 0.000028689 -0.000000969 47 1 0.000001163 0.000000473 -0.000002590 48 1 0.000002971 0.000002900 0.000003975 49 6 0.000034590 0.000002753 -0.000023948 50 6 0.000019413 -0.000054116 -0.000062098 51 1 0.000000611 0.000004880 0.000003294 52 1 -0.000000725 0.000004963 0.000002767 53 1 0.000002267 0.000005818 0.000006481 54 6 0.000043868 0.000017883 -0.000010854 55 1 -0.000001063 -0.000001459 0.000000130 56 6 0.000032378 -0.000006678 -0.000030469 57 1 -0.000000119 0.000001618 0.000001941 58 1 0.000000422 0.000004663 0.000003023 59 17 -0.000058245 -0.000048803 0.000011008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367954 RMS 0.000194326 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 = 0.14341 NET REACTION COORDINATE UP TO THIS POINT = 8.10816 # 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 -5.107922 -0.599876 -0.448995 2 6 0 -1.946853 1.157493 0.036198 3 6 0 -1.861774 0.069192 0.816756 4 6 0 -1.763957 -1.299792 0.188647 5 6 0 -3.104579 -2.078843 0.189541 6 6 0 -4.095630 -1.451576 -0.747976 7 1 0 -1.914476 0.992366 -1.042236 8 1 0 -1.409256 -1.216018 -0.843548 9 1 0 -1.026940 -1.907131 0.726548 10 1 0 -2.890964 -3.107919 -0.127886 11 1 0 -3.490438 -2.135110 1.212093 12 1 0 -3.861348 -1.570273 -1.809398 13 6 0 -5.878697 0.088560 -1.539690 14 1 0 -5.578076 -0.238498 -2.536679 15 1 0 -6.960158 -0.052271 -1.427454 16 1 0 -5.711505 1.169738 -1.479211 17 6 0 -5.505376 -0.219490 0.946858 18 1 0 -5.219462 0.821821 1.127027 19 1 0 -6.592042 -0.266086 1.078420 20 1 0 -5.027573 -0.822476 1.718716 21 6 0 -1.835790 0.086223 2.319983 22 1 0 -0.866626 -0.269108 2.688482 23 1 0 -2.009194 1.076859 2.739782 24 1 0 -2.590713 -0.585362 2.746130 25 6 0 -2.049904 2.598770 0.430353 26 1 0 -3.038995 2.981023 0.141281 27 1 0 -1.982461 2.724302 1.513756 28 6 0 -0.992530 3.476773 -0.270599 29 1 0 -1.127513 3.395920 -1.354758 30 1 0 -1.193182 4.523020 -0.006827 31 6 0 1.251131 2.611141 -0.840621 32 1 0 0.838713 2.466215 -1.840269 33 6 0 0.431894 3.129366 0.087091 34 6 0 0.823591 3.412738 1.510179 35 1 0 0.244761 2.801907 2.212032 36 1 0 1.878204 3.222887 1.707875 37 1 0 0.619601 4.459354 1.762874 38 6 0 2.673036 2.165826 -0.685000 39 1 0 3.084761 2.461127 0.283455 40 7 0 -6.155783 -3.583853 -0.726329 41 1 0 -5.681806 -4.299157 -1.278729 42 1 0 -6.295670 -3.934922 0.220842 43 1 0 -7.064206 -3.385821 -1.147090 44 1 0 -5.552874 -2.684078 -0.701423 45 1 0 3.285921 2.659794 -1.448473 46 6 0 2.803279 0.637544 -0.837968 47 1 0 2.152569 0.156494 -0.101123 48 1 0 2.423269 0.353473 -1.829450 49 6 0 4.210362 0.117378 -0.688105 50 6 0 5.191448 0.573649 -1.730452 51 1 0 5.453470 1.628367 -1.593818 52 1 0 6.118325 0.000153 -1.727560 53 1 0 4.750666 0.485309 -2.728897 54 6 0 4.507296 -0.701864 0.333900 55 1 0 3.708989 -0.980158 1.019049 56 6 0 5.830690 -1.298735 0.644854 57 1 0 6.097083 -1.159201 1.693072 58 1 0 6.637585 -0.915313 0.024611 59 17 0 5.815067 -3.100738 0.400453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2791724 0.0882298 0.0733909 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.7998569748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000077 -0.000119 -0.000012 Rot= 1.000000 0.000015 -0.000003 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96057100 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10632299D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189752 -0.000801473 -0.000128658 2 6 0.000003967 0.000177155 -0.000043321 3 6 -0.000023237 0.000004852 0.000036101 4 6 0.000016037 0.000104455 -0.000034804 5 6 0.000074796 0.000036237 0.000052198 6 6 -0.001311545 0.000516977 -0.000343575 7 1 -0.000002208 -0.000022994 0.000004297 8 1 0.000013498 -0.000016998 0.000017557 9 1 0.000034202 -0.000006343 0.000012438 10 1 0.000025219 -0.000009750 0.000005612 11 1 0.000000249 0.000006186 -0.000003187 12 1 0.000118686 0.000130932 0.000386673 13 6 -0.000814870 0.000050435 0.000155939 14 1 0.000216446 -0.000012630 -0.000275891 15 1 0.000155184 0.000107439 -0.000006579 16 1 0.000016119 -0.000332685 -0.000049278 17 6 -0.000421043 -0.000134838 -0.000019547 18 1 0.000087917 0.000117511 0.000061712 19 1 0.000132242 -0.000044506 -0.000001769 20 1 -0.000015352 0.000064916 -0.000069460 21 6 -0.000107227 -0.000018351 0.000050274 22 1 -0.000076966 0.000031431 -0.000021003 23 1 0.000018125 -0.000040543 -0.000015708 24 1 0.000084955 0.000057886 -0.000026849 25 6 0.000092635 0.000115064 0.000070746 26 1 -0.000015865 -0.000025338 -0.000008746 27 1 -0.000009626 -0.000009820 -0.000002325 28 6 0.000126237 0.000106073 0.000093120 29 1 -0.000017413 -0.000010449 -0.000016360 30 1 -0.000021806 -0.000022964 -0.000011140 31 6 0.000101184 0.000068402 0.000023076 32 1 -0.000011630 -0.000011999 -0.000007545 33 6 0.000116375 0.000036460 0.000073332 34 6 0.000152856 -0.000054908 0.000075582 35 1 -0.000009057 0.000011372 -0.000015361 36 1 -0.000033715 0.000005823 -0.000008763 37 1 -0.000018608 -0.000005310 -0.000016590 38 6 0.000094767 0.000043965 -0.000000289 39 1 -0.000020355 -0.000007147 -0.000003463 40 7 -0.000787370 -0.001095268 -0.000510119 41 1 -0.000025809 0.000233591 0.000108092 42 1 0.000069191 0.000047863 0.000330689 43 1 0.000443006 0.000092807 0.000144668 44 1 0.000258411 0.000569274 0.000038962 45 1 -0.000012398 -0.000002906 -0.000001071 46 6 0.000058027 0.000038565 0.000002265 47 1 -0.000011016 -0.000010655 0.000000711 48 1 -0.000008406 -0.000008431 -0.000005495 49 6 0.000047745 0.000005576 -0.000023096 50 6 0.000032962 -0.000047045 -0.000062456 51 1 -0.000009443 -0.000004397 0.000008390 52 1 -0.000008865 0.000004117 0.000005405 53 1 -0.000003622 0.000004846 0.000002805 54 6 0.000049134 0.000022547 -0.000009050 55 1 -0.000005248 -0.000004767 -0.000001407 56 6 0.000044888 -0.000011509 -0.000035824 57 1 -0.000007640 0.000000158 0.000000792 58 1 -0.000009335 0.000001592 0.000003545 59 17 -0.000055142 -0.000040481 0.000013747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311545 RMS 0.000222030 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 = 0.14392 NET REACTION COORDINATE UP TO THIS POINT = 8.25208 # 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 -5.110099 -0.602299 -0.450246 2 6 0 -1.946115 1.160647 0.036589 3 6 0 -1.863041 0.071485 0.816441 4 6 0 -1.765531 -1.297095 0.187505 5 6 0 -3.105750 -2.077135 0.189286 6 6 0 -4.099092 -1.452488 -0.749056 7 1 0 -1.912874 0.996184 -1.041908 8 1 0 -1.411580 -1.212773 -0.844888 9 1 0 -1.027507 -1.904185 0.724463 10 1 0 -2.890862 -3.106307 -0.127012 11 1 0 -3.491326 -2.132840 1.211966 12 1 0 -3.859997 -1.568221 -1.808456 13 6 0 -5.885855 0.081605 -1.541824 14 1 0 -5.581542 -0.244902 -2.539037 15 1 0 -6.966513 -0.063084 -1.429765 16 1 0 -5.722442 1.162704 -1.483185 17 6 0 -5.509837 -0.221170 0.945013 18 1 0 -5.226723 0.821381 1.124131 19 1 0 -6.595947 -0.271864 1.076430 20 1 0 -5.029940 -0.821354 1.717485 21 6 0 -1.838387 0.087517 2.319692 22 1 0 -0.870575 -0.270336 2.688882 23 1 0 -2.009622 1.078342 2.739775 24 1 0 -2.595215 -0.582228 2.744895 25 6 0 -2.047435 2.601744 0.431951 26 1 0 -3.036172 2.985083 0.143126 27 1 0 -1.979986 2.726223 1.515469 28 6 0 -0.989166 3.479322 -0.268263 29 1 0 -1.124522 3.399636 -1.352494 30 1 0 -1.189057 4.525430 -0.003480 31 6 0 1.253908 2.613112 -0.839824 32 1 0 0.841146 2.469627 -1.839557 33 6 0 0.435115 3.130491 0.088772 34 6 0 0.827191 3.411682 1.512159 35 1 0 0.248058 2.800153 2.213168 36 1 0 1.881687 3.221006 1.709444 37 1 0 0.623601 4.458042 1.766264 38 6 0 2.675601 2.166872 -0.684957 39 1 0 3.087866 2.461836 0.283329 40 7 0 -6.155543 -3.588475 -0.724084 41 1 0 -5.674364 -4.309124 -1.263340 42 1 0 -6.303636 -3.926291 0.227916 43 1 0 -7.058342 -3.392759 -1.156462 44 1 0 -5.552612 -2.685057 -0.702266 45 1 0 3.288349 2.660505 -1.448721 46 6 0 2.804812 0.638496 -0.837995 47 1 0 2.154117 0.157861 -0.100840 48 1 0 2.424064 0.354604 -1.829264 49 6 0 4.211641 0.117434 -0.688782 50 6 0 5.192294 0.572405 -1.732081 51 1 0 5.454738 1.627128 -1.596450 52 1 0 6.118930 -0.001460 -1.729238 53 1 0 4.750840 0.483402 -2.730178 54 6 0 4.508664 -0.701401 0.333522 55 1 0 3.710580 -0.978729 1.019331 56 6 0 5.831803 -1.299122 0.643908 57 1 0 6.099004 -1.159181 1.691860 58 1 0 6.638518 -0.916689 0.022844 59 17 0 5.814577 -3.101231 0.400546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2789562 0.0881740 0.0733404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.4080155950 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000012 -0.000044 0.000016 Rot= 1.000000 0.000019 -0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96058817 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10677876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346535 0.000471547 -0.000119615 2 6 0.000050961 0.000031641 0.000062410 3 6 -0.000057270 0.000149026 -0.000065375 4 6 -0.000104313 0.000079153 -0.000055388 5 6 -0.000082404 0.000092094 -0.000030411 6 6 0.000994826 -0.000439670 0.000446485 7 1 -0.000006285 -0.000003857 -0.000006369 8 1 0.000003574 -0.000002373 -0.000006077 9 1 -0.000030436 -0.000010861 0.000002073 10 1 -0.000024791 -0.000005905 -0.000010508 11 1 0.000008330 -0.000018573 -0.000003313 12 1 -0.000094447 -0.000112086 -0.000467958 13 6 0.000273596 -0.000442835 -0.000295709 14 1 -0.000188272 0.000100033 0.000314753 15 1 0.000065766 -0.000045068 0.000029859 16 1 0.000007370 0.000174770 0.000036892 17 6 0.000060001 -0.000096014 -0.000096247 18 1 -0.000042344 -0.000045830 -0.000018058 19 1 -0.000083297 0.000026948 -0.000003366 20 1 0.000034245 -0.000017804 0.000055386 21 6 -0.000089288 0.000055735 -0.000012330 22 1 0.000010770 0.000000575 0.000000578 23 1 0.000003436 -0.000007982 0.000002457 24 1 0.000001397 -0.000009849 0.000005666 25 6 0.000073205 0.000076986 0.000041844 26 1 -0.000007617 0.000003362 -0.000003137 27 1 -0.000006086 -0.000004412 -0.000003532 28 6 0.000087859 0.000073488 0.000070211 29 1 -0.000000963 -0.000008751 0.000002084 30 1 -0.000004106 0.000000668 -0.000007061 31 6 0.000073586 0.000059342 0.000022616 32 1 -0.000000923 -0.000006521 0.000002587 33 6 0.000084368 0.000026894 0.000044735 34 6 0.000100012 -0.000045515 0.000072196 35 1 0.000000550 0.000013042 -0.000012545 36 1 -0.000008350 0.000007619 0.000000648 37 1 -0.000003315 -0.000009041 -0.000006926 38 6 0.000066377 0.000026467 -0.000010747 39 1 0.000001167 0.000002992 0.000010551 40 7 0.000591346 0.000379790 0.000712981 41 1 -0.000238335 0.000265856 0.000235531 42 1 -0.000019057 0.000107289 -0.000810267 43 1 -0.000060467 -0.000215209 0.000048533 44 1 -0.000211182 -0.000631338 -0.000073032 45 1 0.000002816 0.000001152 -0.000001356 46 6 0.000040780 0.000026820 -0.000002133 47 1 -0.000000870 -0.000001996 0.000000872 48 1 0.000002780 -0.000001250 0.000001200 49 6 0.000032006 0.000001450 -0.000023551 50 6 0.000019163 -0.000051242 -0.000061385 51 1 0.000000870 0.000005743 0.000004465 52 1 -0.000001400 0.000005099 0.000002384 53 1 0.000002015 0.000005019 0.000004987 54 6 0.000040852 0.000015917 -0.000013045 55 1 -0.000000611 -0.000003361 -0.000001475 56 6 0.000032852 -0.000006333 -0.000035281 57 1 -0.000000953 0.000000111 0.000003077 58 1 0.000001419 0.000004334 0.000004190 59 17 -0.000054378 -0.000047286 0.000013944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346535 RMS 0.000195863 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 = 0.14279 NET REACTION COORDINATE UP TO THIS POINT = 8.39487 # 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 -5.115671 -0.606261 -0.452519 2 6 0 -1.945135 1.164058 0.036968 3 6 0 -1.864459 0.074256 0.815955 4 6 0 -1.766810 -1.293986 0.186251 5 6 0 -3.105929 -2.075438 0.189281 6 6 0 -4.099504 -1.453330 -0.749381 7 1 0 -1.911142 1.000595 -1.041664 8 1 0 -1.414033 -1.208887 -0.846492 9 1 0 -1.027820 -1.900685 0.722258 10 1 0 -2.890215 -3.104768 -0.126021 11 1 0 -3.491258 -2.130580 1.212059 12 1 0 -3.864278 -1.573077 -1.810469 13 6 0 -5.890898 0.075064 -1.544593 14 1 0 -5.588280 -0.251789 -2.541060 15 1 0 -6.970901 -0.071877 -1.431475 16 1 0 -5.730174 1.156801 -1.486848 17 6 0 -5.515263 -0.224447 0.942484 18 1 0 -5.235967 0.819487 1.119734 19 1 0 -6.601421 -0.278342 1.074632 20 1 0 -5.032727 -0.821689 1.715789 21 6 0 -1.841316 0.089108 2.319296 22 1 0 -0.874489 -0.270457 2.689169 23 1 0 -2.011406 1.079816 2.739966 24 1 0 -2.599545 -0.579663 2.743368 25 6 0 -2.044936 2.604933 0.433597 26 1 0 -3.033230 2.989797 0.145253 27 1 0 -1.977268 2.728349 1.517235 28 6 0 -0.985756 3.482026 -0.265790 29 1 0 -1.121216 3.403613 -1.350079 30 1 0 -1.184407 4.528128 0.000057 31 6 0 1.256713 2.615177 -0.838865 32 1 0 0.843786 2.473399 -1.838758 33 6 0 0.438287 3.131547 0.090625 34 6 0 0.830798 3.410447 1.514367 35 1 0 0.251241 2.798507 2.214593 36 1 0 1.885153 3.218640 1.711320 37 1 0 0.628198 4.456629 1.769952 38 6 0 2.678234 2.168011 -0.684845 39 1 0 3.091324 2.462674 0.283218 40 7 0 -6.155546 -3.591223 -0.720236 41 1 0 -5.670936 -4.312855 -1.253623 42 1 0 -6.311104 -3.928350 0.229133 43 1 0 -7.056298 -3.400565 -1.159424 44 1 0 -5.553933 -2.690259 -0.698513 45 1 0 3.290923 2.661288 -1.448901 46 6 0 2.806350 0.639545 -0.838009 47 1 0 2.155781 0.159389 -0.100445 48 1 0 2.424853 0.355927 -1.829052 49 6 0 4.212899 0.117510 -0.689595 50 6 0 5.193140 0.571061 -1.733916 51 1 0 5.456495 1.625699 -1.599205 52 1 0 6.119388 -0.003464 -1.731360 53 1 0 4.750920 0.481703 -2.731638 54 6 0 4.510064 -0.700895 0.333013 55 1 0 3.712286 -0.977174 1.019594 56 6 0 5.832933 -1.299507 0.642800 57 1 0 6.101074 -1.159142 1.690461 58 1 0 6.639554 -0.918212 0.020892 59 17 0 5.813864 -3.101789 0.400629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2787499 0.0881185 0.0732904 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.0196928690 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000054 -0.000113 -0.000003 Rot= 1.000000 0.000014 -0.000003 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96060745 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10782818D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813995 -0.000528642 0.000040961 2 6 0.000003462 0.000151453 -0.000020302 3 6 -0.000030580 0.000024586 0.000029757 4 6 0.000000743 0.000087362 -0.000029149 5 6 -0.000003629 0.000019316 -0.000003760 6 6 -0.000792244 0.000277067 -0.000400853 7 1 -0.000000247 -0.000015774 0.000004230 8 1 0.000006874 -0.000013436 0.000010251 9 1 0.000026866 -0.000003051 0.000008014 10 1 0.000019328 0.000000715 0.000004636 11 1 -0.000003304 0.000006541 0.000009379 12 1 0.000079723 0.000096768 0.000373730 13 6 -0.000435448 -0.000131740 0.000076476 14 1 0.000176882 -0.000092175 -0.000260551 15 1 -0.000190597 0.000045991 -0.000013326 16 1 0.000051958 0.000038250 0.000015049 17 6 -0.000214947 0.000019847 -0.000033867 18 1 -0.000026039 -0.000059340 0.000003070 19 1 0.000074140 0.000003637 0.000026960 20 1 -0.000022883 0.000013746 -0.000043226 21 6 -0.000090954 0.000071784 -0.000057409 22 1 0.000060476 -0.000020568 0.000016274 23 1 -0.000008434 0.000029753 0.000007547 24 1 -0.000029347 -0.000034037 0.000010711 25 6 0.000072728 0.000102976 0.000058741 26 1 -0.000003564 -0.000024572 -0.000007135 27 1 -0.000008786 -0.000005807 -0.000010590 28 6 0.000110951 0.000088227 0.000074812 29 1 -0.000011967 -0.000008749 -0.000010976 30 1 -0.000014932 -0.000015051 -0.000010028 31 6 0.000087795 0.000060189 0.000024893 32 1 -0.000008535 -0.000009310 -0.000001774 33 6 0.000099408 0.000032269 0.000055608 34 6 0.000112683 -0.000034257 0.000053916 35 1 -0.000015796 -0.000004960 0.000003885 36 1 -0.000007326 -0.000002067 -0.000008352 37 1 -0.000013731 -0.000000773 -0.000009690 38 6 0.000080226 0.000034264 0.000004677 39 1 -0.000014145 -0.000004582 -0.000001076 40 7 -0.000463106 -0.000525845 -0.000415639 41 1 0.000172544 -0.000222832 -0.000176054 42 1 0.000008166 -0.000064825 0.000619519 43 1 0.000118512 0.000144218 -0.000000956 44 1 0.000132262 0.000524787 0.000080211 45 1 -0.000010496 -0.000001568 -0.000000275 46 6 0.000050573 0.000032818 0.000000226 47 1 -0.000006333 -0.000006717 -0.000000451 48 1 -0.000005159 -0.000003852 -0.000001773 49 6 0.000041825 0.000003437 -0.000023116 50 6 0.000030965 -0.000041607 -0.000056832 51 1 -0.000008158 -0.000006438 0.000004482 52 1 -0.000012337 0.000007567 0.000004899 53 1 -0.000000454 0.000005234 0.000004181 54 6 0.000045788 0.000016712 -0.000012066 55 1 -0.000003957 -0.000003109 -0.000000832 56 6 0.000040947 -0.000011588 -0.000036641 57 1 -0.000005863 -0.000000095 0.000000403 58 1 -0.000007990 0.000001301 0.000004226 59 17 -0.000048534 -0.000043449 0.000014977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813995 RMS 0.000151579 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 = 0.14271 NET REACTION COORDINATE UP TO THIS POINT = 8.53759 # 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 -5.118546 -0.608613 -0.453632 2 6 0 -1.944441 1.167385 0.037260 3 6 0 -1.865905 0.076831 0.815595 4 6 0 -1.768574 -1.291134 0.185151 5 6 0 -3.107218 -2.073744 0.188723 6 6 0 -4.102357 -1.453961 -0.750533 7 1 0 -1.909649 1.004507 -1.041425 8 1 0 -1.416425 -1.205476 -0.847755 9 1 0 -1.028702 -1.897553 0.720370 10 1 0 -2.890052 -3.103033 -0.125721 11 1 0 -3.492283 -2.128614 1.211624 12 1 0 -3.864305 -1.572194 -1.810202 13 6 0 -5.897120 0.069083 -1.546687 14 1 0 -5.590168 -0.257059 -2.543064 15 1 0 -6.977384 -0.082996 -1.435449 16 1 0 -5.741382 1.151862 -1.488902 17 6 0 -5.519703 -0.226463 0.940847 18 1 0 -5.244498 0.818384 1.116894 19 1 0 -6.605547 -0.283921 1.073445 20 1 0 -5.035143 -0.821178 1.714695 21 6 0 -1.844099 0.090849 2.318933 22 1 0 -0.878497 -0.271763 2.689708 23 1 0 -2.012050 1.081862 2.739906 24 1 0 -2.604862 -0.576099 2.741855 25 6 0 -2.042622 2.608122 0.434798 26 1 0 -3.030409 2.993984 0.146206 27 1 0 -1.975385 2.730780 1.518505 28 6 0 -0.982341 3.484592 -0.263755 29 1 0 -1.117870 3.407042 -1.348107 30 1 0 -1.180163 4.530657 0.002734 31 6 0 1.259587 2.617136 -0.837824 32 1 0 0.846507 2.476811 -1.837861 33 6 0 0.441427 3.132666 0.092370 34 6 0 0.833994 3.409270 1.516521 35 1 0 0.253698 2.796837 2.215733 36 1 0 1.888110 3.216166 1.713349 37 1 0 0.632199 4.455249 1.773525 38 6 0 2.680856 2.169015 -0.684365 39 1 0 3.094297 2.463029 0.283719 40 7 0 -6.154782 -3.596706 -0.717514 41 1 0 -5.661238 -4.324707 -1.236266 42 1 0 -6.320294 -3.920684 0.236561 43 1 0 -7.050215 -3.411069 -1.170189 44 1 0 -5.555450 -2.691743 -0.698282 45 1 0 3.293592 2.662217 -1.448389 46 6 0 2.807957 0.640521 -0.838076 47 1 0 2.157381 0.160557 -0.100391 48 1 0 2.425793 0.357434 -1.829014 49 6 0 4.214233 0.117538 -0.690403 50 6 0 5.194041 0.569932 -1.735606 51 1 0 5.458119 1.624447 -1.601527 52 1 0 6.119901 -0.005176 -1.733397 53 1 0 4.751059 0.480447 -2.732971 54 6 0 4.511491 -0.700557 0.332421 55 1 0 3.713937 -0.975930 1.019629 56 6 0 5.834092 -1.300035 0.641643 57 1 0 6.103094 -1.159183 1.689013 58 1 0 6.640540 -0.919829 0.018864 59 17 0 5.813289 -3.102453 0.400716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2785078 0.0880649 0.0732392 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.5891395041 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000010 -0.000068 0.000021 Rot= 1.000000 0.000022 -0.000002 -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) = -1298.96062272 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10804138D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704245 0.000168555 -0.000118230 2 6 0.000032402 0.000036268 0.000029605 3 6 -0.000044249 0.000106213 -0.000049056 4 6 -0.000074023 0.000086194 -0.000043867 5 6 -0.000017728 0.000057661 0.000002115 6 6 0.000446300 -0.000215024 0.000261346 7 1 -0.000003504 -0.000002915 -0.000004575 8 1 0.000001677 -0.000003180 -0.000001920 9 1 -0.000017705 -0.000010201 -0.000000371 10 1 -0.000018934 -0.000003281 -0.000007870 11 1 -0.000003543 -0.000009959 -0.000003974 12 1 -0.000037423 -0.000040051 -0.000245195 13 6 -0.000207222 -0.000193452 -0.000207913 14 1 -0.000126972 0.000136518 0.000237981 15 1 0.000347294 0.000044603 -0.000003955 16 1 -0.000014201 -0.000166667 -0.000025563 17 6 -0.000187751 -0.000213112 -0.000041678 18 1 0.000075169 0.000145480 0.000023339 19 1 0.000014967 -0.000025462 -0.000030967 20 1 0.000021397 0.000003969 0.000026989 21 6 -0.000093546 -0.000029544 0.000045306 22 1 -0.000072391 0.000038869 -0.000028990 23 1 0.000012705 -0.000018002 -0.000002847 24 1 0.000069388 0.000040510 -0.000015668 25 6 0.000067200 0.000072285 0.000018252 26 1 -0.000017881 0.000009090 -0.000002880 27 1 0.000000402 -0.000001100 0.000013161 28 6 0.000077659 0.000061207 0.000056991 29 1 -0.000002276 -0.000003443 -0.000007645 30 1 -0.000005544 0.000005942 0.000000022 31 6 0.000072568 0.000048695 0.000022830 32 1 -0.000001425 -0.000003526 -0.000002651 33 6 0.000074822 0.000023014 0.000046672 34 6 0.000078261 -0.000046631 0.000053582 35 1 -0.000004449 0.000001177 0.000001352 36 1 0.000007480 0.000003543 -0.000000510 37 1 -0.000005236 0.000006575 -0.000003984 38 6 0.000060215 0.000023451 0.000009718 39 1 0.000001444 0.000003368 0.000007789 40 7 0.000266957 -0.000178905 0.000484639 41 1 -0.000405952 0.000598013 0.000402586 42 1 0.000022934 0.000167397 -0.000876294 43 1 0.000264244 -0.000228385 0.000192882 44 1 -0.000066060 -0.000443990 -0.000102573 45 1 0.000005470 0.000003009 -0.000006542 46 6 0.000040583 0.000023500 -0.000003338 47 1 -0.000004002 -0.000003104 0.000003788 48 1 0.000001028 -0.000002821 -0.000002615 49 6 0.000029345 0.000001515 -0.000022411 50 6 0.000019165 -0.000037924 -0.000052144 51 1 0.000001009 0.000007676 0.000003293 52 1 0.000002558 0.000001092 0.000002151 53 1 0.000000690 0.000000755 0.000001113 54 6 0.000037812 0.000010733 -0.000015394 55 1 -0.000002200 -0.000002211 0.000001289 56 6 0.000031244 -0.000008482 -0.000035746 57 1 -0.000000821 0.000000200 0.000002023 58 1 0.000000260 0.000002296 0.000002413 59 17 -0.000045366 -0.000048000 0.000014139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876294 RMS 0.000145019 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 = 0.14499 NET REACTION COORDINATE UP TO THIS POINT = 8.68258 # 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 -5.123189 -0.612285 -0.455394 2 6 0 -1.943799 1.170912 0.037427 3 6 0 -1.867637 0.079704 0.815046 4 6 0 -1.770059 -1.287925 0.183986 5 6 0 -3.107671 -2.071988 0.188882 6 6 0 -4.103679 -1.454751 -0.750913 7 1 0 -1.908104 1.008865 -1.041357 8 1 0 -1.419076 -1.201645 -0.849273 9 1 0 -1.029030 -1.893805 0.718230 10 1 0 -2.889585 -3.101397 -0.124572 11 1 0 -3.492603 -2.126231 1.211856 12 1 0 -3.866047 -1.574034 -1.810833 13 6 0 -5.903421 0.061968 -1.549225 14 1 0 -5.597614 -0.265074 -2.545156 15 1 0 -6.982433 -0.090854 -1.436376 16 1 0 -5.748872 1.144441 -1.493945 17 6 0 -5.525608 -0.229578 0.938674 18 1 0 -5.253781 0.816971 1.113095 19 1 0 -6.611167 -0.291241 1.071280 20 1 0 -5.038466 -0.821233 1.713376 21 6 0 -1.847351 0.092716 2.318460 22 1 0 -0.882504 -0.270673 2.689743 23 1 0 -2.014706 1.083607 2.739859 24 1 0 -2.608753 -0.573695 2.740484 25 6 0 -2.040216 2.611507 0.436120 26 1 0 -3.027508 2.998950 0.147872 27 1 0 -1.972823 2.733155 1.519958 28 6 0 -0.978811 3.487330 -0.261527 29 1 0 -1.114379 3.411031 -1.345972 30 1 0 -1.175463 4.533388 0.005979 31 6 0 1.262594 2.619212 -0.836789 32 1 0 0.849470 2.480644 -1.837059 33 6 0 0.444666 3.133701 0.094205 34 6 0 0.837489 3.407886 1.518781 35 1 0 0.257276 2.794309 2.217163 36 1 0 1.891692 3.214366 1.715025 37 1 0 0.635832 4.453531 1.777552 38 6 0 2.683644 2.170107 -0.683977 39 1 0 3.097681 2.463564 0.284023 40 7 0 -6.153552 -3.599789 -0.714234 41 1 0 -5.663143 -4.323921 -1.236479 42 1 0 -6.314638 -3.927429 0.237142 43 1 0 -7.050752 -3.416159 -1.161092 44 1 0 -5.555022 -2.695397 -0.696377 45 1 0 3.296420 2.663115 -1.448087 46 6 0 2.809653 0.641560 -0.838159 47 1 0 2.159122 0.161895 -0.100244 48 1 0 2.426782 0.358973 -1.828958 49 6 0 4.215642 0.117567 -0.691300 50 6 0 5.195039 0.568630 -1.737480 51 1 0 5.459704 1.623143 -1.604426 52 1 0 6.120643 -0.006894 -1.735340 53 1 0 4.751427 0.478524 -2.734513 54 6 0 4.513007 -0.700174 0.331776 55 1 0 3.715727 -0.974517 1.019729 56 6 0 5.835329 -1.300570 0.640397 57 1 0 6.105311 -1.159137 1.687443 58 1 0 6.641638 -0.921615 0.016661 59 17 0 5.812613 -3.103176 0.400937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2782981 0.0880077 0.0731877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.2165112294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000016 -0.000078 -0.000008 Rot= 1.000000 0.000012 -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) = -1298.96063843 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10927786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176183 -0.000088400 -0.000081734 2 6 0.000019751 0.000077855 0.000020017 3 6 -0.000038771 0.000092323 -0.000016525 4 6 -0.000033681 0.000061871 -0.000032660 5 6 -0.000052034 0.000061577 -0.000018866 6 6 -0.000030812 0.000013084 0.000060261 7 1 0.000000356 -0.000007302 0.000001576 8 1 0.000002056 -0.000004083 0.000004751 9 1 0.000000719 -0.000001717 0.000003595 10 1 0.000002524 -0.000003915 0.000000661 11 1 0.000005730 -0.000002672 0.000002979 12 1 -0.000001151 -0.000008892 -0.000066329 13 6 0.000149852 -0.000306801 -0.000066869 14 1 0.000009877 -0.000032401 -0.000005004 15 1 -0.000267069 -0.000048399 0.000037458 16 1 0.000042139 0.000238218 0.000028706 17 6 0.000009686 0.000025994 -0.000036524 18 1 -0.000076211 -0.000162663 -0.000018009 19 1 -0.000008385 0.000031596 0.000019226 20 1 -0.000018917 0.000019669 -0.000020510 21 6 -0.000078678 0.000105262 -0.000053804 22 1 0.000067609 -0.000023870 0.000025171 23 1 -0.000011124 0.000006227 0.000000215 24 1 -0.000038849 -0.000038482 0.000014078 25 6 0.000053124 0.000072011 0.000035197 26 1 -0.000001383 -0.000008104 -0.000001946 27 1 -0.000006312 -0.000004885 -0.000003411 28 6 0.000081245 0.000069243 0.000051545 29 1 -0.000001899 -0.000003547 -0.000002163 30 1 -0.000005278 -0.000010047 -0.000005373 31 6 0.000069063 0.000047018 0.000022439 32 1 -0.000000947 -0.000003086 0.000003826 33 6 0.000071964 0.000023060 0.000047898 34 6 0.000073851 -0.000032294 0.000077752 35 1 0.000015602 0.000024688 -0.000029492 36 1 -0.000027622 0.000008901 -0.000000813 37 1 0.000002936 -0.000038808 -0.000011114 38 6 0.000056131 0.000022046 0.000006464 39 1 -0.000002186 0.000002076 0.000009417 40 7 0.000124319 0.000710762 0.000290577 41 1 0.000683860 -0.000938634 -0.000682294 42 1 -0.000053395 -0.000222669 0.000874926 43 1 -0.000700812 0.000262585 -0.000410401 44 1 -0.000023410 0.000069064 0.000029804 45 1 0.000003248 0.000004179 -0.000007356 46 6 0.000044196 0.000024902 -0.000004348 47 1 -0.000004941 -0.000005750 0.000004581 48 1 -0.000000878 -0.000003154 -0.000003300 49 6 0.000031897 0.000003657 -0.000024011 50 6 0.000017960 -0.000029982 -0.000045661 51 1 -0.000003184 -0.000001058 0.000001624 52 1 0.000000732 0.000001206 0.000002063 53 1 -0.000000228 0.000001357 0.000004083 54 6 0.000036947 0.000008761 -0.000013638 55 1 0.000002528 -0.000000913 -0.000003059 56 6 0.000032847 -0.000010957 -0.000033488 57 1 -0.000001390 -0.000000982 -0.000000911 58 1 -0.000005744 -0.000000304 0.000004372 59 17 -0.000041275 -0.000044422 0.000014348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938634 RMS 0.000158657 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 = 0.14517 NET REACTION COORDINATE UP TO THIS POINT = 8.82775 # 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 -5.127418 -0.615105 -0.457410 2 6 0 -1.943143 1.174093 0.037575 3 6 0 -1.869213 0.082357 0.814557 4 6 0 -1.771709 -1.285076 0.182885 5 6 0 -3.108686 -2.070215 0.188163 6 6 0 -4.105018 -1.454851 -0.752188 7 1 0 -1.906582 1.012742 -1.041287 8 1 0 -1.421284 -1.198205 -0.850505 9 1 0 -1.030074 -1.890708 0.716554 10 1 0 -2.889513 -3.099659 -0.124482 11 1 0 -3.493593 -2.124162 1.211159 12 1 0 -3.868193 -1.575394 -1.812548 13 6 0 -5.907951 0.057219 -1.551434 14 1 0 -5.602163 -0.269792 -2.546994 15 1 0 -6.986874 -0.098157 -1.438261 16 1 0 -5.755925 1.140375 -1.496615 17 6 0 -5.530799 -0.232977 0.936457 18 1 0 -5.263381 0.814579 1.110086 19 1 0 -6.616189 -0.298421 1.069353 20 1 0 -5.041274 -0.822024 1.711570 21 6 0 -1.850500 0.094610 2.318021 22 1 0 -0.886369 -0.269580 2.690318 23 1 0 -2.017833 1.085264 2.739686 24 1 0 -2.612855 -0.571428 2.738870 25 6 0 -2.038175 2.614522 0.437192 26 1 0 -3.024967 3.003251 0.148944 27 1 0 -1.970985 2.735361 1.521143 28 6 0 -0.975681 3.489755 -0.259538 29 1 0 -1.111102 3.414559 -1.344078 30 1 0 -1.171277 4.535802 0.008813 31 6 0 1.265310 2.621075 -0.835617 32 1 0 0.852326 2.484243 -1.836170 33 6 0 0.447462 3.134550 0.096013 34 6 0 0.840190 3.406378 1.521062 35 1 0 0.259684 2.791933 2.218347 36 1 0 1.894274 3.212267 1.717218 37 1 0 0.638823 4.451617 1.781423 38 6 0 2.686123 2.171055 -0.683233 39 1 0 3.100482 2.463729 0.284903 40 7 0 -6.151724 -3.603776 -0.709562 41 1 0 -5.649647 -4.336307 -1.215114 42 1 0 -6.325298 -3.918631 0.246080 43 1 0 -7.044330 -3.428689 -1.173728 44 1 0 -5.556328 -2.697949 -0.695571 45 1 0 3.299133 2.664136 -1.447142 46 6 0 2.811196 0.642499 -0.838245 47 1 0 2.160673 0.162872 -0.100289 48 1 0 2.427790 0.360623 -1.829038 49 6 0 4.216923 0.117605 -0.692154 50 6 0 5.195913 0.567579 -1.739171 51 1 0 5.460937 1.622120 -1.607121 52 1 0 6.121372 -0.008170 -1.737054 53 1 0 4.751785 0.476793 -2.735905 54 6 0 4.514404 -0.699935 0.331048 55 1 0 3.717397 -0.973454 1.019622 56 6 0 5.836470 -1.301184 0.639055 57 1 0 6.107468 -1.159224 1.685767 58 1 0 6.642591 -0.923417 0.014363 59 17 0 5.811958 -3.103934 0.400940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2780947 0.0879609 0.0731428 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.8391082204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000014 -0.000088 0.000032 Rot= 1.000000 0.000024 -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) = -1298.96065131 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10998409D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497332 -0.000342483 -0.000000551 2 6 -0.000002855 0.000123685 -0.000032744 3 6 -0.000038234 0.000007234 0.000018202 4 6 -0.000015272 0.000080337 -0.000014951 5 6 0.000026170 0.000046089 -0.000011951 6 6 -0.000472771 0.000146452 -0.000170213 7 1 -0.000000041 -0.000009544 0.000005995 8 1 0.000007185 -0.000008345 0.000002479 9 1 0.000017797 -0.000006022 0.000006251 10 1 0.000009615 -0.000000676 -0.000002128 11 1 -0.000005731 0.000005679 -0.000003267 12 1 0.000048512 0.000072978 0.000213960 13 6 -0.000389078 -0.000073199 0.000022799 14 1 0.000128814 -0.000078702 -0.000202258 15 1 -0.000122642 0.000044474 -0.000022018 16 1 0.000030768 0.000032492 0.000017466 17 6 -0.000150924 -0.000016412 -0.000036304 18 1 -0.000010396 -0.000007624 0.000007628 19 1 0.000025139 0.000002121 0.000020083 20 1 -0.000012314 -0.000010984 -0.000009297 21 6 -0.000100130 0.000039547 -0.000082851 22 1 0.000083017 -0.000029052 0.000021537 23 1 -0.000011360 0.000079542 0.000023474 24 1 -0.000042244 -0.000051209 0.000018272 25 6 0.000050730 0.000091361 0.000036874 26 1 0.000003949 -0.000020415 -0.000002348 27 1 -0.000004025 -0.000003749 -0.000012148 28 6 0.000088534 0.000071179 0.000050203 29 1 -0.000009389 -0.000006010 -0.000000489 30 1 -0.000008592 -0.000011939 -0.000005468 31 6 0.000073200 0.000049699 0.000023928 32 1 -0.000007053 -0.000005719 -0.000001211 33 6 0.000073748 0.000023015 0.000043591 34 6 0.000075492 -0.000043506 0.000054417 35 1 -0.000002527 0.000002354 -0.000005968 36 1 -0.000008868 -0.000000794 -0.000005934 37 1 -0.000006676 0.000002830 -0.000002154 38 6 0.000071620 0.000027271 0.000018232 39 1 -0.000011278 -0.000003471 -0.000006649 40 7 -0.000307150 -0.001459781 -0.000303599 41 1 -0.000718301 0.001038766 0.000658216 42 1 0.000037570 0.000280312 -0.000772973 43 1 0.000887650 -0.000190050 0.000515433 44 1 0.000120736 0.000170947 0.000021193 45 1 -0.000009871 -0.000002922 0.000002405 46 6 0.000042361 0.000026441 -0.000001236 47 1 -0.000004692 -0.000002999 -0.000001264 48 1 -0.000003786 -0.000003185 -0.000000063 49 6 0.000036148 0.000002827 -0.000023265 50 6 0.000021139 -0.000031186 -0.000047430 51 1 -0.000003868 0.000004001 0.000005095 52 1 0.000002906 -0.000000273 0.000003185 53 1 -0.000004269 0.000001150 0.000000110 54 6 0.000041519 0.000010496 -0.000016156 55 1 -0.000006169 -0.000002127 0.000003275 56 6 0.000036221 -0.000012452 -0.000035773 57 1 -0.000004542 0.000000218 0.000000829 58 1 -0.000004050 0.000002728 0.000003126 59 17 -0.000038776 -0.000051393 0.000014404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459781 RMS 0.000202569 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 = 0.14734 NET REACTION COORDINATE UP TO THIS POINT = 8.97509 # 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 -5.130822 -0.617863 -0.458506 2 6 0 -1.942423 1.177820 0.037558 3 6 0 -1.870645 0.085451 0.814025 4 6 0 -1.773035 -1.281630 0.181771 5 6 0 -3.109186 -2.068196 0.188217 6 6 0 -4.107820 -1.456090 -0.752380 7 1 0 -1.904757 1.016969 -1.041317 8 1 0 -1.423528 -1.194242 -0.851894 9 1 0 -1.030298 -1.886765 0.714600 10 1 0 -2.888575 -3.097660 -0.123446 11 1 0 -3.493532 -2.121794 1.211430 12 1 0 -3.869300 -1.575958 -1.811901 13 6 0 -5.914414 0.050671 -1.553808 14 1 0 -5.604452 -0.276046 -2.549119 15 1 0 -6.993794 -0.109921 -1.442554 16 1 0 -5.767552 1.135148 -1.499082 17 6 0 -5.535358 -0.234928 0.934871 18 1 0 -5.272101 0.813576 1.107369 19 1 0 -6.620551 -0.303830 1.068289 20 1 0 -5.043997 -0.821611 1.710583 21 6 0 -1.853767 0.096893 2.317508 22 1 0 -0.890719 -0.269957 2.691068 23 1 0 -2.019533 1.087894 2.739348 24 1 0 -2.618541 -0.567739 2.737048 25 6 0 -2.035934 2.618119 0.437970 26 1 0 -3.022077 3.007922 0.149200 27 1 0 -1.969437 2.738241 1.521985 28 6 0 -0.972068 3.492621 -0.257629 29 1 0 -1.107381 3.418488 -1.342250 30 1 0 -1.166653 4.538632 0.011519 31 6 0 1.268427 2.623169 -0.834408 32 1 0 0.855536 2.488092 -1.835244 33 6 0 0.450670 3.135669 0.097843 34 6 0 0.843166 3.404840 1.523452 35 1 0 0.261406 2.790176 2.219361 36 1 0 1.896769 3.208858 1.719865 37 1 0 0.643148 4.449920 1.785373 38 6 0 2.688937 2.172086 -0.682336 39 1 0 3.103396 2.463790 0.285999 40 7 0 -6.152015 -3.609984 -0.707213 41 1 0 -5.652654 -4.338823 -1.215432 42 1 0 -6.322616 -3.925427 0.247335 43 1 0 -7.044479 -3.433146 -1.166462 44 1 0 -5.556593 -2.702939 -0.693327 45 1 0 3.302191 2.665343 -1.445858 46 6 0 2.813055 0.643562 -0.838355 47 1 0 2.162470 0.163900 -0.100489 48 1 0 2.429070 0.362510 -1.829151 49 6 0 4.218512 0.117678 -0.693048 50 6 0 5.197013 0.566483 -1.741002 51 1 0 5.461810 1.621246 -1.610372 52 1 0 6.122593 -0.009032 -1.738522 53 1 0 4.752463 0.474366 -2.737438 54 6 0 4.516081 -0.699629 0.330316 55 1 0 3.719306 -0.972216 1.019548 56 6 0 5.837858 -1.301830 0.637711 57 1 0 6.109840 -1.159261 1.684084 58 1 0 6.643789 -0.925328 0.012017 59 17 0 5.811431 -3.104756 0.401125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2778275 0.0878996 0.0730845 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.3831665177 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000038 -0.000072 -0.000002 Rot= 1.000000 0.000014 -0.000004 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96066738 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11050936D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604388 0.000187003 -0.000020546 2 6 0.000032204 0.000025306 0.000038244 3 6 -0.000039230 0.000109502 -0.000040368 4 6 -0.000068423 0.000064993 -0.000048447 5 6 -0.000087380 -0.000012195 0.000003188 6 6 0.000402676 -0.000130712 0.000058132 7 1 -0.000003470 -0.000001853 -0.000008220 8 1 -0.000000598 -0.000001216 0.000000760 9 1 -0.000018553 -0.000002794 -0.000006402 10 1 -0.000016274 0.000007199 0.000001636 11 1 0.000001054 -0.000007018 0.000007924 12 1 -0.000019063 -0.000040542 -0.000150254 13 6 -0.000317876 -0.000107697 -0.000165997 14 1 -0.000142209 0.000166441 0.000263425 15 1 0.000551246 0.000082494 -0.000020320 16 1 -0.000031700 -0.000370751 -0.000037017 17 6 -0.000262920 -0.000224107 -0.000025520 18 1 0.000094660 0.000143919 0.000003165 19 1 0.000054116 -0.000022923 -0.000033564 20 1 0.000020110 0.000013655 0.000017280 21 6 -0.000083154 -0.000072493 0.000075944 22 1 -0.000124620 0.000063536 -0.000053203 23 1 0.000016597 -0.000022817 0.000005675 24 1 0.000113344 0.000083265 -0.000041739 25 6 0.000053847 0.000061190 -0.000004848 26 1 -0.000023266 0.000016167 -0.000002212 27 1 0.000002237 0.000001292 0.000022279 28 6 0.000061818 0.000052460 0.000043313 29 1 0.000000804 -0.000001517 -0.000006566 30 1 -0.000002169 0.000003164 -0.000000096 31 6 0.000058529 0.000037317 0.000023527 32 1 0.000001064 -0.000002209 0.000001250 33 6 0.000060211 0.000023188 0.000040390 34 6 0.000040811 -0.000029394 0.000013834 35 1 -0.000028341 -0.000027732 0.000036122 36 1 0.000047077 -0.000007278 -0.000002004 37 1 -0.000009352 0.000022507 -0.000003423 38 6 0.000040691 0.000013001 0.000019556 39 1 0.000007124 0.000008424 0.000015108 40 7 0.000493055 0.000919925 0.000554075 41 1 0.000340718 -0.000611568 -0.000353743 42 1 -0.000022962 -0.000185172 0.000261292 43 1 -0.000606876 0.000060317 -0.000353655 44 1 -0.000099927 -0.000229108 -0.000012372 45 1 0.000012817 0.000007325 -0.000015860 46 6 0.000038261 0.000017710 -0.000008875 47 1 -0.000005802 -0.000003900 0.000008446 48 1 0.000001511 -0.000003349 -0.000003951 49 6 0.000025084 0.000002967 -0.000025339 50 6 0.000006111 -0.000026640 -0.000046279 51 1 0.000003112 0.000008727 0.000003603 52 1 0.000012678 -0.000005317 0.000000638 53 1 0.000000410 0.000000383 0.000004134 54 6 0.000034464 0.000005295 -0.000016774 55 1 0.000000842 -0.000000583 -0.000000283 56 6 0.000028482 -0.000009683 -0.000033885 57 1 -0.000000845 -0.000000411 0.000001062 58 1 -0.000001397 0.000001158 0.000004670 59 17 -0.000036974 -0.000048856 0.000013093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919925 RMS 0.000155863 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 = 0.14407 NET REACTION COORDINATE UP TO THIS POINT = 9.11915 # 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 -5.135525 -0.621305 -0.460087 2 6 0 -1.942069 1.181046 0.037568 3 6 0 -1.872761 0.088168 0.813443 4 6 0 -1.774967 -1.278803 0.180786 5 6 0 -3.110326 -2.066571 0.188208 6 6 0 -4.108408 -1.455720 -0.753238 7 1 0 -1.903425 1.020976 -1.041412 8 1 0 -1.426473 -1.190805 -0.853176 9 1 0 -1.031170 -1.883320 0.712756 10 1 0 -2.889053 -3.096144 -0.122491 11 1 0 -3.494866 -2.119252 1.211415 12 1 0 -3.870046 -1.576353 -1.812968 13 6 0 -5.920001 0.044188 -1.555999 14 1 0 -5.613389 -0.284289 -2.550749 15 1 0 -6.997293 -0.113971 -1.441955 16 1 0 -5.771387 1.127131 -1.504804 17 6 0 -5.542006 -0.238596 0.932839 18 1 0 -5.282062 0.811716 1.103419 19 1 0 -6.626791 -0.311873 1.065858 20 1 0 -5.048040 -0.821894 1.709564 21 6 0 -1.857206 0.099009 2.316970 22 1 0 -0.894536 -0.267185 2.690683 23 1 0 -2.023207 1.089858 2.739196 24 1 0 -2.621520 -0.565705 2.735881 25 6 0 -2.033983 2.621288 0.438865 26 1 0 -3.019576 3.012772 0.150275 27 1 0 -1.967430 2.740650 1.523027 28 6 0 -0.968896 3.495109 -0.255697 29 1 0 -1.103937 3.422408 -1.340454 30 1 0 -1.162170 4.541124 0.014566 31 6 0 1.271204 2.625017 -0.833245 32 1 0 0.858636 2.492013 -1.834484 33 6 0 0.453430 3.136351 0.099656 34 6 0 0.845937 3.402807 1.525814 35 1 0 0.264234 2.786785 2.220832 36 1 0 1.899700 3.206233 1.721626 37 1 0 0.646175 4.447507 1.789777 38 6 0 2.691492 2.172990 -0.681586 39 1 0 3.106422 2.463935 0.286843 40 7 0 -6.147873 -3.611549 -0.703263 41 1 0 -5.644710 -4.344067 -1.205463 42 1 0 -6.320785 -3.923853 0.252394 43 1 0 -7.040892 -3.442443 -1.167499 44 1 0 -5.555826 -2.703447 -0.692447 45 1 0 3.304999 2.666307 -1.444946 46 6 0 2.814657 0.644451 -0.838495 47 1 0 2.164118 0.164836 -0.100542 48 1 0 2.430114 0.364167 -1.829287 49 6 0 4.219859 0.117644 -0.694031 50 6 0 5.197921 0.565212 -1.742941 51 1 0 5.462761 1.620171 -1.613807 52 1 0 6.123585 -0.010224 -1.740139 53 1 0 4.752998 0.471756 -2.739088 54 6 0 4.517585 -0.699393 0.329508 55 1 0 3.721130 -0.971016 1.019488 56 6 0 5.839101 -1.302474 0.636282 57 1 0 6.112167 -1.159272 1.682290 58 1 0 6.644859 -0.927291 0.009563 59 17 0 5.810798 -3.105580 0.401264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2776713 0.0878520 0.0730428 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.0837890859 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000018 -0.000071 0.000008 Rot= 1.000000 0.000020 -0.000004 -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) = -1298.96068055 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11214374D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249682 -0.000337612 -0.000149013 2 6 -0.000006048 0.000114293 -0.000031234 3 6 -0.000040344 0.000054944 -0.000006802 4 6 -0.000006249 0.000073095 -0.000004548 5 6 0.000047997 0.000139154 0.000002333 6 6 -0.000419675 0.000145709 0.000047278 7 1 -0.000002849 -0.000016072 0.000010536 8 1 0.000003765 -0.000013220 0.000006238 9 1 0.000017021 -0.000012684 0.000015047 10 1 0.000008544 -0.000019292 -0.000006065 11 1 0.000001620 -0.000007072 -0.000016125 12 1 0.000010624 0.000029901 0.000044317 13 6 0.000405399 -0.000327929 0.000051740 14 1 0.000138480 -0.000158809 -0.000228889 15 1 -0.000783200 -0.000138543 0.000091044 16 1 0.000074288 0.000620289 0.000039119 17 6 0.000070246 0.000125121 -0.000053532 18 1 -0.000110998 -0.000228524 0.000005999 19 1 -0.000026606 0.000039212 0.000032360 20 1 -0.000022616 0.000013542 -0.000032431 21 6 -0.000069949 0.000254536 -0.000094384 22 1 0.000159923 -0.000078111 0.000067987 23 1 -0.000019614 -0.000043328 -0.000031918 24 1 -0.000118593 -0.000101068 0.000054064 25 6 0.000040950 0.000085935 0.000041459 26 1 0.000007103 -0.000030906 -0.000000149 27 1 -0.000011025 -0.000012405 -0.000019154 28 6 0.000089811 0.000077067 0.000048988 29 1 -0.000012488 -0.000010899 0.000000426 30 1 -0.000014479 -0.000022795 -0.000010070 31 6 0.000073624 0.000052163 0.000024778 32 1 -0.000009309 -0.000009256 0.000002869 33 6 0.000073729 0.000014360 0.000054529 34 6 0.000082733 -0.000066950 0.000087192 35 1 0.000016674 0.000034728 -0.000042551 36 1 -0.000051908 0.000016877 -0.000005924 37 1 -0.000005871 -0.000031486 -0.000017555 38 6 0.000074971 0.000029237 0.000017988 39 1 -0.000018445 -0.000007104 -0.000013338 40 7 -0.000449726 -0.000979040 -0.000274386 41 1 -0.000114863 0.000441928 0.000164013 42 1 -0.000009992 0.000131128 -0.000008460 43 1 0.000455577 0.000055908 0.000240060 44 1 0.000134956 0.000167899 -0.000017437 45 1 -0.000017435 -0.000006794 0.000004708 46 6 0.000044199 0.000028195 -0.000000828 47 1 -0.000004575 -0.000004324 -0.000003419 48 1 -0.000005764 -0.000005308 0.000001467 49 6 0.000039144 0.000003033 -0.000023130 50 6 0.000026080 -0.000029492 -0.000046549 51 1 -0.000007915 -0.000005627 0.000006267 52 1 -0.000007088 0.000003563 0.000004168 53 1 -0.000004379 0.000004853 0.000003954 54 6 0.000040265 0.000010633 -0.000015354 55 1 -0.000003063 -0.000002418 -0.000001704 56 6 0.000037976 -0.000012949 -0.000035804 57 1 -0.000006245 0.000000172 0.000001020 58 1 -0.000007939 0.000003359 0.000005416 59 17 -0.000036126 -0.000050820 0.000013390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979040 RMS 0.000150238 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 = 0.14456 NET REACTION COORDINATE UP TO THIS POINT = 9.26371 # 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 -5.138742 -0.623609 -0.461893 2 6 0 -1.941562 1.184765 0.037444 3 6 0 -1.874018 0.091421 0.812847 4 6 0 -1.776155 -1.275243 0.179730 5 6 0 -3.110747 -2.064242 0.187951 6 6 0 -4.111049 -1.456882 -0.753888 7 1 0 -1.902067 1.025150 -1.041540 8 1 0 -1.428383 -1.186917 -0.854429 9 1 0 -1.031653 -1.879460 0.711181 10 1 0 -2.888033 -3.093933 -0.121627 11 1 0 -3.494961 -2.116788 1.211248 12 1 0 -3.872318 -1.577904 -1.813497 13 6 0 -5.924799 0.039511 -1.558221 14 1 0 -5.614641 -0.288445 -2.552828 15 1 0 -7.003864 -0.126378 -1.445483 16 1 0 -5.783191 1.125353 -1.506666 17 6 0 -5.546592 -0.241365 0.930694 18 1 0 -5.292958 0.809841 1.101261 19 1 0 -6.631318 -0.319520 1.063941 20 1 0 -5.050163 -0.822062 1.707705 21 6 0 -1.860608 0.101594 2.316433 22 1 0 -0.898903 -0.266247 2.692286 23 1 0 -2.027113 1.092039 2.738482 24 1 0 -2.627001 -0.562602 2.733625 25 6 0 -2.031983 2.624798 0.439686 26 1 0 -3.016946 3.017476 0.150752 27 1 0 -1.966004 2.743247 1.523944 28 6 0 -0.965466 3.497835 -0.253718 29 1 0 -1.100380 3.426237 -1.338560 30 1 0 -1.157660 4.543796 0.017390 31 6 0 1.274191 2.627070 -0.831992 32 1 0 0.861766 2.495980 -1.833542 33 6 0 0.456439 3.137239 0.101572 34 6 0 0.848541 3.400781 1.528348 35 1 0 0.266950 2.782844 2.221784 36 1 0 1.902327 3.204422 1.723994 37 1 0 0.647940 4.444769 1.794521 38 6 0 2.694183 2.173992 -0.680676 39 1 0 3.109219 2.463989 0.287950 40 7 0 -6.148013 -3.618529 -0.699470 41 1 0 -5.640223 -4.351397 -1.195053 42 1 0 -6.326871 -3.923746 0.257565 43 1 0 -7.036528 -3.448843 -1.170024 44 1 0 -5.555371 -2.709937 -0.690263 45 1 0 3.307923 2.667450 -1.443712 46 6 0 2.816403 0.645471 -0.838542 47 1 0 2.165847 0.165822 -0.100622 48 1 0 2.431241 0.365944 -1.829311 49 6 0 4.221343 0.117697 -0.694914 50 6 0 5.198875 0.564057 -1.744806 51 1 0 5.463737 1.619151 -1.617001 52 1 0 6.124533 -0.011375 -1.741874 53 1 0 4.753352 0.469483 -2.740591 54 6 0 4.519194 -0.699127 0.328757 55 1 0 3.723011 -0.969842 1.019403 56 6 0 5.840430 -1.303160 0.634847 57 1 0 6.114569 -1.159359 1.680488 58 1 0 6.645936 -0.929242 0.007065 59 17 0 5.810210 -3.106420 0.401326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2774113 0.0877975 0.0729890 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.6383276584 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000055 -0.000088 0.000023 Rot= 1.000000 0.000018 -0.000002 -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) = -1298.96069271 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11229610D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262286 0.000169231 0.000102365 2 6 0.000024515 0.000077072 0.000014165 3 6 -0.000039222 0.000056803 0.000004213 4 6 -0.000063642 0.000062066 -0.000040980 5 6 -0.000104641 -0.000068817 -0.000027832 6 6 0.000264861 -0.000089314 -0.000122780 7 1 -0.000001924 -0.000003687 -0.000006329 8 1 0.000015377 -0.000002582 -0.000000315 9 1 -0.000008054 -0.000000675 -0.000006395 10 1 -0.000000380 0.000018209 0.000003202 11 1 0.000005569 0.000003497 0.000014693 12 1 0.000019099 0.000008108 0.000036430 13 6 -0.000923845 0.000100479 -0.000130276 14 1 -0.000058455 0.000139467 0.000139513 15 1 0.000895068 0.000233419 -0.000121604 16 1 -0.000049056 -0.000724385 0.000013610 17 6 -0.000297098 -0.000188332 0.000011822 18 1 0.000085521 0.000133627 -0.000003861 19 1 0.000118625 -0.000015435 -0.000015051 20 1 -0.000000572 0.000011140 0.000005451 21 6 -0.000132022 -0.000226283 -0.000009705 22 1 -0.000081866 0.000055360 -0.000052573 23 1 0.000023189 0.000171138 0.000080804 24 1 0.000110504 0.000053166 -0.000044126 25 6 0.000043671 0.000072126 0.000004263 26 1 -0.000007227 -0.000001055 -0.000003830 27 1 -0.000000974 -0.000000749 0.000000266 28 6 0.000065174 0.000050945 0.000040955 29 1 -0.000004283 -0.000006373 -0.000004107 30 1 -0.000006398 0.000002041 -0.000005227 31 6 0.000058115 0.000042627 0.000024077 32 1 -0.000002798 -0.000005419 0.000001188 33 6 0.000050237 0.000012412 0.000034883 34 6 0.000027683 -0.000053535 0.000092601 35 1 0.000027708 0.000038415 -0.000039938 36 1 -0.000022283 0.000012046 -0.000001499 37 1 0.000008562 -0.000037327 -0.000009857 38 6 0.000048148 0.000015491 0.000016222 39 1 -0.000000253 0.000003015 0.000004233 40 7 0.000565547 0.000429500 0.000437451 41 1 -0.000128092 -0.000196064 0.000014875 42 1 0.000021657 -0.000058788 -0.000288951 43 1 -0.000251328 -0.000118640 -0.000135348 44 1 -0.000130285 -0.000115490 0.000068344 45 1 -0.000001635 -0.000001012 -0.000002403 46 6 0.000033083 0.000017780 -0.000005479 47 1 -0.000001688 0.000000025 0.000000798 48 1 0.000000940 -0.000000952 0.000002561 49 6 0.000028459 -0.000000393 -0.000022796 50 6 0.000014580 -0.000035464 -0.000052890 51 1 -0.000000058 0.000004198 0.000006341 52 1 -0.000003661 0.000004753 0.000003725 53 1 0.000002137 0.000006362 0.000006317 54 6 0.000037426 0.000007166 -0.000017615 55 1 -0.000003487 -0.000002191 0.000001775 56 6 0.000031297 -0.000010151 -0.000037536 57 1 -0.000003660 0.000000122 0.000003690 58 1 -0.000000661 0.000004744 0.000005632 59 17 -0.000034917 -0.000053436 0.000012839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923845 RMS 0.000148279 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 = 0.14440 NET REACTION COORDINATE UP TO THIS POINT = 9.40811 # 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 -5.143518 -0.626809 -0.462830 2 6 0 -1.940902 1.188092 0.037446 3 6 0 -1.875924 0.094295 0.812480 4 6 0 -1.777756 -1.272263 0.179052 5 6 0 -3.111649 -2.062363 0.187990 6 6 0 -4.112151 -1.456350 -0.754068 7 1 0 -1.900082 1.028948 -1.041567 8 1 0 -1.430415 -1.183428 -0.855227 9 1 0 -1.032408 -1.875866 0.709976 10 1 0 -2.888067 -3.091922 -0.121135 11 1 0 -3.495669 -2.114416 1.211379 12 1 0 -3.872829 -1.577379 -1.813401 13 6 0 -5.931661 0.032279 -1.560623 14 1 0 -5.621342 -0.296466 -2.554651 15 1 0 -7.008350 -0.131236 -1.447859 16 1 0 -5.788841 1.116020 -1.510526 17 6 0 -5.552279 -0.243858 0.929389 18 1 0 -5.301348 0.808595 1.097909 19 1 0 -6.636334 -0.325383 1.063145 20 1 0 -5.053764 -0.821777 1.707104 21 6 0 -1.864013 0.103873 2.316050 22 1 0 -0.903013 -0.265275 2.691968 23 1 0 -2.028308 1.095238 2.738665 24 1 0 -2.631255 -0.559211 2.732614 25 6 0 -2.030114 2.628108 0.440071 26 1 0 -3.014379 3.021936 0.150451 27 1 0 -1.964912 2.746198 1.524397 28 6 0 -0.962197 3.500338 -0.252155 29 1 0 -1.096705 3.429845 -1.337107 30 1 0 -1.153202 4.546341 0.019720 31 6 0 1.277088 2.628891 -0.830753 32 1 0 0.865088 2.499830 -1.832731 33 6 0 0.459189 3.137903 0.103310 34 6 0 0.850795 3.398717 1.530732 35 1 0 0.267759 2.780913 2.222612 36 1 0 1.903966 3.200387 1.727008 37 1 0 0.651903 4.442473 1.798386 38 6 0 2.696776 2.174798 -0.679566 39 1 0 3.111881 2.463750 0.289355 40 7 0 -6.144513 -3.621266 -0.696800 41 1 0 -5.632569 -4.357189 -1.184513 42 1 0 -6.330399 -3.923849 0.259256 43 1 0 -7.031307 -3.459183 -1.175388 44 1 0 -5.555518 -2.711214 -0.687530 45 1 0 3.310943 2.668542 -1.442056 46 6 0 2.818097 0.646333 -0.838668 47 1 0 2.167541 0.166551 -0.100854 48 1 0 2.432411 0.367805 -1.829494 49 6 0 4.222782 0.117624 -0.695930 50 6 0 5.199831 0.562980 -1.746689 51 1 0 5.465136 1.618065 -1.619667 52 1 0 6.125331 -0.012718 -1.743949 53 1 0 4.753683 0.467977 -2.742139 54 6 0 4.520817 -0.698991 0.327855 55 1 0 3.724939 -0.968837 1.019198 56 6 0 5.841808 -1.303870 0.633315 57 1 0 6.116981 -1.159425 1.678601 58 1 0 6.647117 -0.931218 0.004519 59 17 0 5.809736 -3.107319 0.401416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2772287 0.0877448 0.0729428 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.3047033084 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000013 -0.000071 -0.000006 Rot= 1.000000 0.000020 -0.000000 -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) = -1298.96070567 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11347919D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059125 -0.000241126 -0.000144340 2 6 0.000002665 0.000049104 0.000001674 3 6 -0.000037270 0.000096602 -0.000036507 4 6 -0.000019597 0.000077691 -0.000014496 5 6 0.000026298 0.000132919 0.000044085 6 6 -0.000217050 0.000099498 -0.000004778 7 1 -0.000003508 -0.000015388 0.000000565 8 1 -0.000008376 -0.000013485 0.000001029 9 1 0.000007927 -0.000014370 0.000010563 10 1 -0.000005286 -0.000034055 -0.000006233 11 1 -0.000000216 -0.000020381 0.000010101 12 1 -0.000009072 -0.000018086 -0.000047176 13 6 0.000742335 -0.000438042 -0.000023628 14 1 -0.000014413 -0.000014009 0.000028529 15 1 -0.000703707 -0.000218390 0.000142885 16 1 0.000061084 0.000650355 -0.000044574 17 6 -0.000064796 -0.000067204 -0.000099058 18 1 -0.000000536 -0.000018596 0.000010943 19 1 -0.000098599 0.000021261 0.000019590 20 1 0.000032729 0.000005530 0.000009863 21 6 -0.000004290 0.000353649 0.000072906 22 1 0.000006117 -0.000022968 0.000010995 23 1 -0.000004711 -0.000282207 -0.000110927 24 1 -0.000041639 -0.000006837 0.000033383 25 6 0.000049675 0.000073532 0.000007978 26 1 -0.000024567 -0.000003808 -0.000004136 27 1 -0.000004513 -0.000006052 0.000013263 28 6 0.000072487 0.000061209 0.000042561 29 1 -0.000008991 -0.000008599 -0.000011013 30 1 -0.000013003 -0.000009164 -0.000005663 31 6 0.000064308 0.000041017 0.000024129 32 1 -0.000006613 -0.000009886 -0.000001674 33 6 0.000070786 0.000022490 0.000039656 34 6 0.000058157 -0.000038088 -0.000028358 35 1 -0.000068020 -0.000067854 0.000077678 36 1 0.000065078 -0.000021000 -0.000013151 37 1 -0.000030579 0.000076201 0.000000059 38 6 0.000055010 0.000018448 0.000028619 39 1 -0.000007019 0.000000791 0.000002266 40 7 -0.000534320 -0.000621536 -0.000452238 41 1 -0.000017466 0.000301982 0.000123962 42 1 -0.000005665 0.000027171 0.000200673 43 1 0.000485763 0.000043636 0.000261522 44 1 0.000118403 0.000121236 -0.000069915 45 1 -0.000001142 0.000000416 -0.000010422 46 6 0.000040092 0.000021938 -0.000003944 47 1 -0.000008230 -0.000006322 0.000003855 48 1 -0.000003791 -0.000006685 -0.000003217 49 6 0.000029117 0.000001401 -0.000018844 50 6 0.000026449 -0.000026759 -0.000042194 51 1 -0.000002585 0.000001231 0.000004767 52 1 -0.000008713 0.000003406 0.000002916 53 1 -0.000000389 0.000003840 -0.000000363 54 6 0.000035127 0.000005844 -0.000015859 55 1 -0.000003451 -0.000003096 -0.000000355 56 6 0.000032710 -0.000011973 -0.000035797 57 1 -0.000004657 0.000000865 0.000001569 58 1 -0.000005038 0.000002680 0.000005229 59 17 -0.000031373 -0.000049978 0.000011046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742335 RMS 0.000143186 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 = 0.14315 NET REACTION COORDINATE UP TO THIS POINT = 9.55127 # 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 -5.146747 -0.629424 -0.464723 2 6 0 -1.940844 1.191748 0.037243 3 6 0 -1.877829 0.097562 0.811851 4 6 0 -1.779689 -1.268893 0.178155 5 6 0 -3.112743 -2.060423 0.187780 6 6 0 -4.114137 -1.457245 -0.755593 7 1 0 -1.899372 1.033017 -1.041805 8 1 0 -1.433215 -1.179834 -0.856384 9 1 0 -1.033543 -1.872058 0.708542 10 1 0 -2.887741 -3.090233 -0.119907 11 1 0 -3.497025 -2.111990 1.211136 12 1 0 -3.874075 -1.578346 -1.814813 13 6 0 -5.935012 0.028449 -1.562079 14 1 0 -5.625328 -0.300211 -2.556031 15 1 0 -7.012962 -0.140848 -1.447843 16 1 0 -5.797113 1.114647 -1.513562 17 6 0 -5.558237 -0.247704 0.927018 18 1 0 -5.313441 0.806525 1.094559 19 1 0 -6.642299 -0.334895 1.060642 20 1 0 -5.056419 -0.821766 1.705595 21 6 0 -1.867394 0.106924 2.315498 22 1 0 -0.906963 -0.261917 2.692852 23 1 0 -2.033817 1.097119 2.737652 24 1 0 -2.635191 -0.556354 2.731035 25 6 0 -2.028296 2.631716 0.440675 26 1 0 -3.011952 3.027085 0.150857 27 1 0 -1.963422 2.749030 1.525148 28 6 0 -0.958879 3.503035 -0.250439 29 1 0 -1.093048 3.433611 -1.335519 30 1 0 -1.148724 4.549055 0.022193 31 6 0 1.280083 2.630991 -0.829464 32 1 0 0.868468 2.503998 -1.831871 33 6 0 0.462032 3.138767 0.105169 34 6 0 0.853258 3.396316 1.533327 35 1 0 0.270869 2.775676 2.223916 36 1 0 1.906905 3.198305 1.728670 37 1 0 0.653173 4.439390 1.803824 38 6 0 2.699468 2.175769 -0.678510 39 1 0 3.114774 2.463689 0.290649 40 7 0 -6.142346 -3.627313 -0.692407 41 1 0 -5.626518 -4.365296 -1.171962 42 1 0 -6.332133 -3.921496 0.266196 43 1 0 -7.025434 -3.467151 -1.175914 44 1 0 -5.553515 -2.716074 -0.687400 45 1 0 3.314037 2.669617 -1.440644 46 6 0 2.819728 0.647310 -0.838725 47 1 0 2.169152 0.167456 -0.100950 48 1 0 2.433438 0.369677 -1.829573 49 6 0 4.224136 0.117599 -0.696910 50 6 0 5.200773 0.561871 -1.748538 51 1 0 5.467436 1.616657 -1.621740 52 1 0 6.125631 -0.014918 -1.746638 53 1 0 4.753639 0.467380 -2.743597 54 6 0 4.522315 -0.698869 0.326947 55 1 0 3.726742 -0.967883 1.018962 56 6 0 5.843058 -1.304644 0.631683 57 1 0 6.119410 -1.159470 1.676559 58 1 0 6.648088 -0.933342 0.001728 59 17 0 5.809010 -3.108267 0.401498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2769882 0.0876992 0.0728956 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.9210264987 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000022 -0.000070 0.000042 Rot= 1.000000 0.000022 -0.000005 -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) = -1298.96071690 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11395493D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018718 0.000030505 0.000044515 2 6 0.000003286 0.000093126 -0.000017821 3 6 -0.000041024 0.000048239 0.000000344 4 6 -0.000038810 0.000056418 -0.000015217 5 6 -0.000045998 -0.000030212 -0.000060652 6 6 0.000085317 -0.000047608 0.000161216 7 1 -0.000003602 -0.000004472 0.000001048 8 1 0.000017677 -0.000002512 0.000003511 9 1 0.000001297 -0.000000597 -0.000001673 10 1 0.000005227 0.000027683 0.000007816 11 1 0.000005195 0.000008447 -0.000022453 12 1 0.000007795 0.000031818 0.000017215 13 6 -0.001044142 0.000213740 -0.000031487 14 1 0.000108421 -0.000030376 -0.000132910 15 1 0.000606627 0.000232536 -0.000134698 16 1 -0.000029473 -0.000547053 0.000077580 17 6 -0.000081669 0.000030208 0.000054828 18 1 -0.000035574 -0.000120105 -0.000000032 19 1 0.000165707 0.000008228 -0.000035238 20 1 -0.000042182 0.000016928 -0.000033024 21 6 -0.000189429 -0.000216145 -0.000139057 22 1 0.000065746 -0.000011039 0.000021824 23 1 0.000018644 0.000301961 0.000114884 24 1 0.000031701 -0.000041001 -0.000016173 25 6 0.000021611 0.000069145 0.000014249 26 1 0.000016309 -0.000021412 0.000003362 27 1 -0.000004531 -0.000008700 -0.000017664 28 6 0.000065677 0.000050507 0.000033396 29 1 -0.000008603 -0.000007590 0.000000089 30 1 -0.000010883 -0.000007356 -0.000004722 31 6 0.000064297 0.000042115 0.000022187 32 1 -0.000005986 -0.000005323 0.000003194 33 6 0.000045684 0.000001367 0.000054092 34 6 0.000035428 -0.000085538 0.000145997 35 1 0.000070578 0.000098683 -0.000104673 36 1 -0.000092376 0.000040554 0.000001909 37 1 0.000018913 -0.000099040 -0.000031045 38 6 0.000055821 0.000017994 0.000017536 39 1 -0.000010034 -0.000002144 -0.000007720 40 7 0.000594165 0.000214907 0.000673017 41 1 -0.000062630 -0.000067013 -0.000014425 42 1 0.000043886 0.000061341 -0.000420686 43 1 -0.000410594 -0.000077834 -0.000207571 44 1 -0.000094594 -0.000202853 0.000054773 45 1 -0.000012671 -0.000004463 0.000003401 46 6 0.000034085 0.000021373 -0.000001438 47 1 -0.000001388 -0.000000549 -0.000001832 48 1 -0.000001883 -0.000001945 0.000002896 49 6 0.000031100 -0.000001130 -0.000019272 50 6 0.000033300 -0.000027748 -0.000041892 51 1 -0.000006807 -0.000006900 0.000003280 52 1 -0.000022893 0.000014134 0.000006361 53 1 0.000001259 0.000005932 0.000003354 54 6 0.000035248 0.000004212 -0.000017910 55 1 -0.000004667 -0.000002262 0.000001816 56 6 0.000032998 -0.000011734 -0.000038417 57 1 -0.000005155 -0.000000714 0.000001866 58 1 -0.000006163 0.000003479 0.000006341 59 17 -0.000027955 -0.000052213 0.000011801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044142 RMS 0.000144392 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 = 0.14512 NET REACTION COORDINATE UP TO THIS POINT = 9.69639 # 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 -5.150915 -0.631634 -0.465865 2 6 0 -1.940390 1.194920 0.036996 3 6 0 -1.879245 0.100521 0.811428 4 6 0 -1.780456 -1.265777 0.177614 5 6 0 -3.113035 -2.057868 0.187516 6 6 0 -4.115126 -1.455813 -0.755283 7 1 0 -1.897528 1.036484 -1.042025 8 1 0 -1.433918 -1.176408 -0.856879 9 1 0 -1.033898 -1.868453 0.707955 10 1 0 -2.887496 -3.087431 -0.120256 11 1 0 -3.496987 -2.109533 1.210902 12 1 0 -3.874998 -1.577179 -1.814540 13 6 0 -5.943117 0.021608 -1.564796 14 1 0 -5.629335 -0.306839 -2.558363 15 1 0 -7.019547 -0.149246 -1.452386 16 1 0 -5.807481 1.106920 -1.516032 17 6 0 -5.562741 -0.249878 0.925700 18 1 0 -5.321298 0.804478 1.093285 19 1 0 -6.646180 -0.339898 1.058882 20 1 0 -5.060003 -0.822747 1.704302 21 6 0 -1.871097 0.109187 2.315072 22 1 0 -0.911758 -0.262235 2.693639 23 1 0 -2.034707 1.100597 2.737693 24 1 0 -2.640825 -0.552649 2.729349 25 6 0 -2.026890 2.634771 0.440803 26 1 0 -3.009795 3.031134 0.150154 27 1 0 -1.962965 2.751644 1.525336 28 6 0 -0.955937 3.505150 -0.249064 29 1 0 -1.089688 3.436673 -1.334244 30 1 0 -1.144659 4.551212 0.024197 31 6 0 1.282772 2.632555 -0.828214 32 1 0 0.871632 2.507580 -1.831063 33 6 0 0.464429 3.139013 0.106874 34 6 0 0.854831 3.393891 1.535674 35 1 0 0.271914 2.772371 2.224470 36 1 0 1.908132 3.195788 1.731646 37 1 0 0.654602 4.436289 1.807731 38 6 0 2.701843 2.176405 -0.677267 39 1 0 3.116992 2.463244 0.292255 40 7 0 -6.138249 -3.630259 -0.689150 41 1 0 -5.614512 -4.368938 -1.159986 42 1 0 -6.335337 -3.921426 0.267963 43 1 0 -7.019270 -3.479933 -1.182541 44 1 0 -5.554310 -2.717308 -0.683615 45 1 0 3.316840 2.670599 -1.438788 46 6 0 2.821288 0.648029 -0.838744 47 1 0 2.170710 0.167976 -0.101114 48 1 0 2.434471 0.371380 -1.829651 49 6 0 4.225451 0.117445 -0.697830 50 6 0 5.201650 0.561051 -1.750125 51 1 0 5.469456 1.615503 -1.623161 52 1 0 6.125901 -0.016646 -1.749117 53 1 0 4.753614 0.467386 -2.744842 54 6 0 4.523798 -0.699019 0.325974 55 1 0 3.728501 -0.967391 1.018553 56 6 0 5.844348 -1.305525 0.630045 57 1 0 6.121751 -1.159643 1.674545 58 1 0 6.649071 -0.935405 -0.000984 59 17 0 5.808638 -3.109320 0.401554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2768388 0.0876517 0.0728545 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.6333678591 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000004 -0.000091 -0.000004 Rot= 1.000000 0.000019 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) = -1298.96072747 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11438184D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361255 0.000012115 -0.000089293 2 6 0.000020062 0.000073724 0.000008913 3 6 -0.000027011 0.000045024 0.000009912 4 6 -0.000020308 0.000070385 -0.000017071 5 6 0.000024882 0.000115791 0.000070901 6 6 -0.000052309 -0.000031590 -0.000330701 7 1 -0.000002638 -0.000010619 -0.000002099 8 1 -0.000006560 -0.000011156 -0.000004446 9 1 0.000004686 -0.000014492 0.000005061 10 1 0.000001578 -0.000044139 -0.000016404 11 1 0.000003670 -0.000014715 0.000044014 12 1 -0.000008974 -0.000022135 0.000043985 13 6 0.000649113 -0.000386992 -0.000118380 14 1 -0.000185891 0.000130249 0.000276929 15 1 -0.000163158 -0.000145218 0.000076679 16 1 0.000010191 0.000250685 -0.000052691 17 6 -0.000231882 -0.000247960 -0.000122560 18 1 0.000112349 0.000250410 0.000017446 19 1 -0.000138642 -0.000011039 0.000067683 20 1 0.000056085 -0.000023059 0.000057939 21 6 0.000054339 0.000233370 0.000130314 22 1 -0.000103854 0.000036826 -0.000057354 23 1 -0.000003331 -0.000256967 -0.000086500 24 1 0.000006115 0.000051521 0.000002712 25 6 0.000047442 0.000065863 -0.000000889 26 1 -0.000027032 0.000004467 -0.000006315 27 1 -0.000003349 -0.000001635 0.000009043 28 6 0.000057715 0.000053640 0.000027685 29 1 -0.000003999 -0.000005122 -0.000007557 30 1 -0.000005092 -0.000003887 -0.000004257 31 6 0.000047474 0.000036521 0.000021292 32 1 -0.000003738 -0.000006926 -0.000000543 33 6 0.000048255 0.000017276 0.000014972 34 6 0.000027257 -0.000033607 0.000004918 35 1 -0.000033402 -0.000038186 0.000040899 36 1 0.000043791 -0.000018712 -0.000005251 37 1 -0.000015177 0.000051695 0.000008673 38 6 0.000043428 0.000013326 0.000024410 39 1 -0.000000715 0.000002864 0.000005977 40 7 -0.000506251 -0.000631356 -0.000750586 41 1 -0.000105545 0.000276571 0.000135767 42 1 -0.000094165 -0.000041126 0.000362841 43 1 0.000672974 0.000037330 0.000392793 44 1 0.000082229 0.000237505 -0.000098587 45 1 0.000002334 0.000000781 -0.000007421 46 6 0.000029153 0.000014197 -0.000002651 47 1 -0.000005214 -0.000003707 0.000002801 48 1 -0.000000544 -0.000004163 -0.000000945 49 6 0.000020849 -0.000000658 -0.000016105 50 6 0.000018182 -0.000021220 -0.000036340 51 1 0.000000015 0.000010201 0.000002653 52 1 0.000000602 0.000001939 0.000002351 53 1 0.000001098 0.000000425 -0.000001051 54 6 0.000029981 0.000000563 -0.000017058 55 1 -0.000005291 -0.000003094 0.000003883 56 6 0.000026666 -0.000011865 -0.000034539 57 1 -0.000002135 0.000001357 0.000002240 58 1 0.000000526 0.000003660 0.000003720 59 17 -0.000025579 -0.000054934 0.000008189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750586 RMS 0.000145033 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 = 0.14394 NET REACTION COORDINATE UP TO THIS POINT = 9.84032 # 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 -5.155038 -0.634758 -0.467168 2 6 0 -1.940048 1.198786 0.036852 3 6 0 -1.881327 0.103940 0.810962 4 6 0 -1.782621 -1.262274 0.176780 5 6 0 -3.114121 -2.056269 0.187573 6 6 0 -4.117560 -1.457576 -0.756668 7 1 0 -1.896456 1.040570 -1.042185 8 1 0 -1.437006 -1.172548 -0.858006 9 1 0 -1.035063 -1.864437 0.706403 10 1 0 -2.886603 -3.086013 -0.118719 11 1 0 -3.497999 -2.107411 1.211109 12 1 0 -3.876288 -1.578216 -1.815448 13 6 0 -5.944341 0.018453 -1.566050 14 1 0 -5.633679 -0.310413 -2.559197 15 1 0 -7.020760 -0.152646 -1.452622 16 1 0 -5.809040 1.104004 -1.518246 17 6 0 -5.569189 -0.253342 0.924002 18 1 0 -5.331911 0.803214 1.089543 19 1 0 -6.652432 -0.348429 1.058415 20 1 0 -5.062964 -0.822272 1.703542 21 6 0 -1.874032 0.112556 2.314633 22 1 0 -0.915029 -0.258272 2.693488 23 1 0 -2.038881 1.103271 2.736981 24 1 0 -2.643987 -0.549228 2.728456 25 6 0 -2.025083 2.638691 0.440937 26 1 0 -3.007314 3.036279 0.149473 27 1 0 -1.962070 2.755244 1.525558 28 6 0 -0.952577 3.508117 -0.247779 29 1 0 -1.085819 3.440560 -1.333091 30 1 0 -1.140130 4.554243 0.026080 31 6 0 1.285806 2.634675 -0.826881 32 1 0 0.875221 2.511689 -1.830209 33 6 0 0.467212 3.140095 0.108557 34 6 0 0.856874 3.391955 1.538147 35 1 0 0.272748 2.769675 2.225306 36 1 0 1.909814 3.192099 1.734492 37 1 0 0.657656 4.434094 1.812169 38 6 0 2.704511 2.177332 -0.675841 39 1 0 3.119539 2.462909 0.294119 40 7 0 -6.137353 -3.637967 -0.685758 41 1 0 -5.611863 -4.379857 -1.148294 42 1 0 -6.339997 -3.920015 0.274198 43 1 0 -7.013890 -3.487251 -1.183553 44 1 0 -5.552708 -2.724073 -0.684501 45 1 0 3.320150 2.671850 -1.436632 46 6 0 2.822985 0.649017 -0.838777 47 1 0 2.172330 0.168676 -0.101400 48 1 0 2.435723 0.373497 -1.829819 49 6 0 4.226892 0.117487 -0.698749 50 6 0 5.202741 0.560403 -1.751691 51 1 0 5.471484 1.614647 -1.624841 52 1 0 6.126548 -0.018006 -1.751334 53 1 0 4.753995 0.467167 -2.746132 54 6 0 4.525350 -0.699061 0.324956 55 1 0 3.730321 -0.966829 1.018088 56 6 0 5.845680 -1.306424 0.628286 57 1 0 6.124275 -1.159837 1.672378 58 1 0 6.650127 -0.937619 -0.003888 59 17 0 5.808028 -3.110396 0.401472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2765350 0.0876040 0.0728012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.1919921240 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000009 -0.000030 0.000045 Rot= 1.000000 0.000024 -0.000003 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96073670 A.U. after 10 cycles NFock= 10 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 0.11548402D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513295 -0.000361633 0.000052485 2 6 -0.000023062 0.000016440 -0.000009328 3 6 -0.000033298 0.000102101 -0.000056817 4 6 -0.000036483 0.000059826 -0.000020350 5 6 -0.000081659 -0.000049627 -0.000070602 6 6 -0.000160554 0.000151437 0.000456548 7 1 -0.000000994 -0.000003441 0.000002926 8 1 0.000005019 -0.000000503 0.000008591 9 1 -0.000002432 0.000004229 -0.000003614 10 1 -0.000010630 0.000040546 0.000021944 11 1 -0.000011033 0.000002615 -0.000034664 12 1 0.000013799 0.000001541 -0.000100459 13 6 -0.000629953 0.000035004 0.000049980 14 1 0.000255743 -0.000120465 -0.000326461 15 1 -0.000207833 0.000049883 -0.000004725 16 1 0.000042560 0.000135304 0.000004102 17 6 0.000046979 0.000122334 0.000048164 18 1 -0.000109856 -0.000294072 -0.000023606 19 1 0.000111643 0.000050495 -0.000065388 20 1 -0.000032122 0.000025681 -0.000056333 21 6 -0.000186690 0.000000375 -0.000095628 22 1 0.000094212 -0.000051245 0.000058714 23 1 0.000008972 0.000105126 0.000033107 24 1 0.000022566 -0.000028665 -0.000000648 25 6 0.000015116 0.000065489 -0.000007897 26 1 0.000006598 -0.000011224 0.000004810 27 1 0.000003821 -0.000003617 0.000008168 28 6 0.000055256 0.000041368 0.000027506 29 1 -0.000005457 -0.000004351 0.000001350 30 1 -0.000008925 -0.000007612 -0.000003076 31 6 0.000055849 0.000030242 0.000019117 32 1 -0.000002539 -0.000004539 0.000004660 33 6 0.000048275 0.000013889 0.000042163 34 6 0.000022372 -0.000047224 0.000013208 35 1 -0.000022060 -0.000013857 0.000022945 36 1 0.000022951 0.000000077 -0.000010451 37 1 -0.000008454 0.000014499 -0.000008931 38 6 0.000040113 0.000009705 0.000030559 39 1 -0.000004575 0.000002187 -0.000001140 40 7 0.000636609 0.000394391 0.001038584 41 1 -0.000040218 -0.000132238 -0.000020396 42 1 0.000150159 0.000085515 -0.000683612 43 1 -0.000572488 -0.000110824 -0.000335125 44 1 -0.000064099 -0.000255862 0.000077765 45 1 -0.000001458 0.000001009 -0.000007998 46 6 0.000033221 0.000017896 -0.000003782 47 1 -0.000005069 -0.000001570 0.000003402 48 1 -0.000001453 -0.000002890 -0.000001110 49 6 0.000021840 0.000002589 -0.000020816 50 6 0.000014514 -0.000011706 -0.000032875 51 1 -0.000003772 0.000000869 0.000003075 52 1 0.000001443 0.000001529 0.000004087 53 1 -0.000000485 -0.000000748 0.000003710 54 6 0.000031774 -0.000001723 -0.000016741 55 1 -0.000002100 -0.000000638 0.000000868 56 6 0.000029456 -0.000012813 -0.000037389 57 1 -0.000005122 -0.000001707 0.000000333 58 1 -0.000008148 0.000001162 0.000007921 59 17 -0.000021133 -0.000050561 0.000009169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038584 RMS 0.000155748 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 = 0.14393 NET REACTION COORDINATE UP TO THIS POINT = 9.98425 # 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 -5.156811 -0.636464 -0.468378 2 6 0 -1.940422 1.201531 0.036257 3 6 0 -1.882942 0.106559 0.810159 4 6 0 -1.783752 -1.259616 0.176088 5 6 0 -3.114786 -2.054336 0.187795 6 6 0 -4.117907 -1.456279 -0.756436 7 1 0 -1.895784 1.043843 -1.042800 8 1 0 -1.439057 -1.169557 -0.858971 9 1 0 -1.035240 -1.860975 0.705191 10 1 0 -2.887033 -3.084083 -0.117845 11 1 0 -3.498834 -2.104782 1.211255 12 1 0 -3.876452 -1.577900 -1.815541 13 6 0 -5.952077 0.012442 -1.568054 14 1 0 -5.636153 -0.315321 -2.561387 15 1 0 -7.028659 -0.165779 -1.455236 16 1 0 -5.823295 1.099829 -1.521383 17 6 0 -5.573346 -0.256537 0.922312 18 1 0 -5.342252 0.800458 1.088202 19 1 0 -6.656458 -0.355852 1.054500 20 1 0 -5.066065 -0.823469 1.702470 21 6 0 -1.878017 0.115033 2.313856 22 1 0 -0.920034 -0.256962 2.694858 23 1 0 -2.042635 1.106001 2.735844 24 1 0 -2.649280 -0.545967 2.726444 25 6 0 -2.024074 2.641421 0.440957 26 1 0 -3.005537 3.040558 0.149159 27 1 0 -1.961365 2.757501 1.525692 28 6 0 -0.950055 3.509998 -0.246503 29 1 0 -1.082700 3.443842 -1.331964 30 1 0 -1.136357 4.556132 0.028333 31 6 0 1.288187 2.636136 -0.825700 32 1 0 0.878400 2.515512 -1.829618 33 6 0 0.469179 3.140176 0.110142 34 6 0 0.858254 3.388863 1.540463 35 1 0 0.274089 2.764726 2.226168 36 1 0 1.911282 3.188484 1.736485 37 1 0 0.658979 4.430403 1.817059 38 6 0 2.706580 2.177841 -0.674506 39 1 0 3.121470 2.462185 0.295897 40 7 0 -6.131563 -3.638160 -0.681919 41 1 0 -5.598473 -4.382025 -1.134067 42 1 0 -6.341546 -3.917110 0.275935 43 1 0 -7.006134 -3.499539 -1.190412 44 1 0 -5.551157 -2.722962 -0.681096 45 1 0 3.322885 2.672800 -1.434496 46 6 0 2.824300 0.649628 -0.838890 47 1 0 2.173576 0.168970 -0.101791 48 1 0 2.436741 0.375262 -1.830117 49 6 0 4.227976 0.117314 -0.699616 50 6 0 5.203463 0.559577 -1.753183 51 1 0 5.472769 1.613726 -1.626815 52 1 0 6.127029 -0.019202 -1.753181 53 1 0 4.754212 0.466234 -2.747384 54 6 0 4.526606 -0.699269 0.324016 55 1 0 3.731897 -0.966481 1.017710 56 6 0 5.846801 -1.307283 0.626613 57 1 0 6.126670 -1.159917 1.670249 58 1 0 6.650838 -0.939748 -0.006807 59 17 0 5.807633 -3.111393 0.401577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2764642 0.0875693 0.0727727 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.0190941313 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000036 -0.000099 -0.000003 Rot= 1.000000 0.000016 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) = -1298.96074271 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11574694D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001013774 0.000513622 -0.000086735 2 6 0.000035613 0.000147572 -0.000021120 3 6 -0.000052874 0.000035381 0.000030859 4 6 -0.000016976 0.000066088 -0.000008942 5 6 0.000081625 0.000130496 0.000082367 6 6 0.000369444 -0.000317059 -0.000496776 7 1 -0.000005391 -0.000022967 0.000002794 8 1 0.000015084 -0.000021159 0.000007963 9 1 0.000007979 -0.000025228 0.000010370 10 1 0.000007090 -0.000033388 -0.000022319 11 1 0.000028703 -0.000012636 0.000004792 12 1 -0.000021537 0.000020816 0.000168227 13 6 0.000047571 -0.000069750 -0.000169157 14 1 -0.000254277 0.000152776 0.000379598 15 1 0.000670699 0.000079291 -0.000072598 16 1 -0.000058635 -0.000531338 0.000065915 17 6 -0.000267221 -0.000193995 -0.000030715 18 1 0.000122836 0.000207469 0.000050654 19 1 0.000072915 -0.000037728 0.000040036 20 1 -0.000003532 0.000025744 0.000010418 21 6 -0.000040649 -0.000010225 -0.000007519 22 1 -0.000017163 0.000016655 -0.000035372 23 1 0.000013577 0.000056886 0.000033395 24 1 -0.000006444 -0.000018097 -0.000005566 25 6 0.000033764 0.000077343 0.000009253 26 1 -0.000010546 -0.000029430 0.000001565 27 1 -0.000015781 -0.000022171 -0.000024209 28 6 0.000074357 0.000078929 0.000033205 29 1 -0.000020191 -0.000018745 -0.000002602 30 1 -0.000020879 -0.000027042 -0.000009751 31 6 0.000066254 0.000051758 0.000027566 32 1 -0.000017154 -0.000016801 -0.000001620 33 6 0.000056861 0.000003306 0.000054765 34 6 0.000050029 -0.000095971 0.000102684 35 1 0.000020526 0.000050677 -0.000048619 36 1 -0.000055774 0.000027882 -0.000008717 37 1 -0.000006485 -0.000042253 -0.000037440 38 6 0.000065842 0.000022328 0.000035239 39 1 -0.000017794 -0.000000589 -0.000009010 40 7 -0.000598509 -0.000990107 -0.001024852 41 1 -0.000102696 0.000429927 0.000135288 42 1 -0.000131823 0.000035984 0.000521508 43 1 0.000822818 0.000130113 0.000493869 44 1 0.000028469 0.000253544 -0.000086859 45 1 -0.000017778 -0.000005939 -0.000008111 46 6 0.000037983 0.000022842 -0.000000825 47 1 -0.000011465 -0.000006887 0.000001144 48 1 -0.000008292 -0.000012674 -0.000002903 49 6 0.000033731 0.000001132 -0.000023434 50 6 0.000015947 -0.000020006 -0.000040888 51 1 -0.000008260 0.000006748 0.000009573 52 1 0.000006393 -0.000000807 0.000007539 53 1 -0.000007396 0.000001043 0.000004553 54 6 0.000037803 0.000005641 -0.000024240 55 1 -0.000011032 -0.000002754 0.000004656 56 6 0.000038485 -0.000012478 -0.000044784 57 1 -0.000009944 0.000004724 0.000007041 58 1 -0.000004808 0.000011926 0.000011351 59 17 -0.000027320 -0.000070416 0.000007495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024852 RMS 0.000200163 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 = 0.14301 NET REACTION COORDINATE UP TO THIS POINT = 10.12726 # 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 -5.162572 -0.639045 -0.469511 2 6 0 -1.939300 1.205073 0.036250 3 6 0 -1.884098 0.109965 0.810170 4 6 0 -1.784498 -1.256156 0.176062 5 6 0 -3.114979 -2.051521 0.187678 6 6 0 -4.119507 -1.456069 -0.757179 7 1 0 -1.893251 1.047220 -1.042712 8 1 0 -1.439214 -1.166195 -0.858780 9 1 0 -1.036089 -1.857394 0.705540 10 1 0 -2.886109 -3.081250 -0.117499 11 1 0 -3.498864 -2.102112 1.211145 12 1 0 -3.876853 -1.576125 -1.815583 13 6 0 -5.955486 0.007878 -1.570079 14 1 0 -5.640789 -0.320216 -2.562428 15 1 0 -7.030618 -0.169304 -1.458418 16 1 0 -5.826524 1.093685 -1.522419 17 6 0 -5.579454 -0.259003 0.921109 18 1 0 -5.350954 0.799095 1.086329 19 1 0 -6.661804 -0.362261 1.054623 20 1 0 -5.069755 -0.823751 1.701190 21 6 0 -1.880938 0.117906 2.313882 22 1 0 -0.924056 -0.256705 2.695520 23 1 0 -2.043087 1.109597 2.736228 24 1 0 -2.654443 -0.541478 2.725314 25 6 0 -2.022507 2.644844 0.440963 26 1 0 -3.003421 3.044444 0.148064 27 1 0 -1.961191 2.760546 1.525755 28 6 0 -0.947082 3.512596 -0.245261 29 1 0 -1.079467 3.447231 -1.330806 30 1 0 -1.132390 4.558693 0.030206 31 6 0 1.290834 2.637944 -0.824628 32 1 0 0.881425 2.519298 -1.828958 33 6 0 0.471608 3.140787 0.111676 34 6 0 0.859755 3.386339 1.542756 35 1 0 0.276087 2.759605 2.226571 36 1 0 1.912963 3.187172 1.738725 37 1 0 0.658544 4.426872 1.821661 38 6 0 2.708893 2.178559 -0.673458 39 1 0 3.123644 2.461938 0.297271 40 7 0 -6.129647 -3.645279 -0.679563 41 1 0 -5.590684 -4.390619 -1.121114 42 1 0 -6.348204 -3.913316 0.281051 43 1 0 -6.997824 -3.507162 -1.195861 44 1 0 -5.550556 -2.728138 -0.681167 45 1 0 3.325553 2.673709 -1.433026 46 6 0 2.825770 0.650374 -0.838941 47 1 0 2.175005 0.169537 -0.101957 48 1 0 2.437667 0.376797 -1.830200 49 6 0 4.229250 0.117238 -0.700514 50 6 0 5.204272 0.558789 -1.754797 51 1 0 5.473261 1.613126 -1.629446 52 1 0 6.127978 -0.019720 -1.754576 53 1 0 4.754631 0.464435 -2.748738 54 6 0 4.528000 -0.699387 0.323046 55 1 0 3.733494 -0.965988 1.017242 56 6 0 5.847970 -1.308173 0.625074 57 1 0 6.128677 -1.160206 1.668401 58 1 0 6.651794 -0.941677 -0.009200 59 17 0 5.807164 -3.112457 0.401482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762186 0.0875226 0.0727265 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.6392887028 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000025 -0.000039 0.000041 Rot= 1.000000 0.000022 -0.000000 -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) = -1298.96075357 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11681142D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867107 -0.000640113 -0.000067006 2 6 -0.000012579 0.000029173 0.000006668 3 6 -0.000006593 0.000051619 -0.000008082 4 6 -0.000035036 0.000066812 -0.000011436 5 6 -0.000085068 0.000020855 -0.000035436 6 6 -0.000597110 0.000443491 0.000382298 7 1 -0.000002983 -0.000006503 -0.000004497 8 1 -0.000001108 -0.000004655 -0.000016065 9 1 0.000003107 -0.000003523 0.000002308 10 1 0.000005992 -0.000015048 0.000005598 11 1 -0.000011674 -0.000008325 0.000022700 12 1 0.000008656 -0.000047052 -0.000179783 13 6 -0.000030359 -0.000236484 0.000087396 14 1 0.000176158 -0.000034882 -0.000223776 15 1 -0.000466180 -0.000078638 0.000094310 16 1 0.000048954 0.000488437 -0.000085848 17 6 -0.000118297 -0.000093766 -0.000073800 18 1 -0.000004158 -0.000042688 -0.000033116 19 1 -0.000087496 0.000052317 0.000031799 20 1 0.000043945 -0.000012533 0.000024963 21 6 -0.000029104 0.000164008 0.000111108 22 1 -0.000114615 0.000034444 -0.000042007 23 1 0.000008959 -0.000218450 -0.000067586 24 1 0.000078224 0.000084290 -0.000013851 25 6 0.000031171 0.000072908 -0.000006491 26 1 -0.000012805 0.000000913 -0.000006030 27 1 0.000005769 0.000006091 0.000016675 28 6 0.000055005 0.000035276 0.000022966 29 1 -0.000001338 -0.000004021 -0.000001748 30 1 -0.000003755 0.000005509 -0.000007705 31 6 0.000042920 0.000036988 0.000021649 32 1 -0.000000539 -0.000005948 0.000008162 33 6 0.000027571 0.000006870 0.000024005 34 6 -0.000018185 -0.000071470 0.000090912 35 1 0.000043069 0.000056180 -0.000058816 36 1 -0.000021401 0.000016016 0.000002940 37 1 0.000015023 -0.000034260 -0.000007626 38 6 0.000035215 0.000011381 0.000019524 39 1 -0.000000422 0.000001170 -0.000006091 40 7 0.000521022 0.000335591 0.000998758 41 1 -0.000214296 -0.000020645 0.000106454 42 1 0.000153763 -0.000004311 -0.000830158 43 1 -0.000369661 -0.000194538 -0.000224947 44 1 0.000000325 -0.000180594 0.000002868 45 1 -0.000006883 -0.000004244 0.000003550 46 6 0.000021356 0.000011691 -0.000004672 47 1 0.000003570 0.000003258 -0.000002585 48 1 0.000002801 0.000001368 0.000007551 49 6 0.000017669 0.000000324 -0.000021659 50 6 -0.000009593 -0.000018069 -0.000036494 51 1 0.000001037 0.000011368 0.000006979 52 1 0.000019353 -0.000005338 0.000003580 53 1 -0.000000024 0.000001540 0.000006721 54 6 0.000025720 -0.000001062 -0.000016022 55 1 0.000000800 0.000000209 -0.000001972 56 6 0.000019549 -0.000014171 -0.000035144 57 1 -0.000004012 -0.000001393 0.000007545 58 1 0.000002549 0.000003784 0.000004975 59 17 -0.000021088 -0.000051156 0.000005486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998758 RMS 0.000171034 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 = 0.13980 NET REACTION COORDINATE UP TO THIS POINT = 10.26705 # 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 -5.163924 -0.641327 -0.470686 2 6 0 -1.939479 1.208467 0.035852 3 6 0 -1.886220 0.113054 0.809582 4 6 0 -1.786467 -1.253020 0.175378 5 6 0 -3.116151 -2.049970 0.187842 6 6 0 -4.121395 -1.456434 -0.757488 7 1 0 -1.892247 1.050982 -1.043121 8 1 0 -1.442034 -1.162655 -0.859753 9 1 0 -1.037073 -1.853472 0.704372 10 1 0 -2.885756 -3.079725 -0.116232 11 1 0 -3.499945 -2.099930 1.211436 12 1 0 -3.878810 -1.577846 -1.816417 13 6 0 -5.959748 0.003639 -1.571356 14 1 0 -5.642522 -0.323000 -2.564186 15 1 0 -7.035348 -0.179352 -1.459305 16 1 0 -5.836203 1.091513 -1.525334 17 6 0 -5.584767 -0.262580 0.919310 18 1 0 -5.362246 0.796996 1.083222 19 1 0 -6.667110 -0.370765 1.052087 20 1 0 -5.072839 -0.823586 1.700796 21 6 0 -1.884932 0.121474 2.313293 22 1 0 -0.929098 -0.252782 2.696422 23 1 0 -2.048148 1.112653 2.734673 24 1 0 -2.659193 -0.536954 2.724210 25 6 0 -2.021239 2.648416 0.440718 26 1 0 -3.001226 3.049426 0.146649 27 1 0 -1.960911 2.764201 1.525581 28 6 0 -0.943999 3.515035 -0.244151 29 1 0 -1.075520 3.450882 -1.329850 30 1 0 -1.127824 4.561273 0.031984 31 6 0 1.293668 2.639798 -0.823230 32 1 0 0.885169 2.523705 -1.828203 33 6 0 0.473949 3.141186 0.113408 34 6 0 0.860958 3.383334 1.545390 35 1 0 0.277077 2.754698 2.226933 36 1 0 1.914006 3.184129 1.741899 37 1 0 0.659278 4.422957 1.826984 38 6 0 2.711332 2.179281 -0.671863 39 1 0 3.125918 2.461264 0.299362 40 7 0 -6.125537 -3.648775 -0.675700 41 1 0 -5.580266 -4.396694 -1.105763 42 1 0 -6.353174 -3.914037 0.281760 43 1 0 -6.990301 -3.521851 -1.203646 44 1 0 -5.549225 -2.730894 -0.678422 45 1 0 3.328722 2.674932 -1.430485 46 6 0 2.827355 0.651212 -0.839028 47 1 0 2.176573 0.169998 -0.102351 48 1 0 2.438871 0.378955 -1.830463 49 6 0 4.230586 0.117156 -0.701488 50 6 0 5.205124 0.557903 -1.756541 51 1 0 5.473047 1.612741 -1.633105 52 1 0 6.129485 -0.019571 -1.755425 53 1 0 4.755560 0.461341 -2.750314 54 6 0 4.529469 -0.699529 0.321991 55 1 0 3.735244 -0.965478 1.016732 56 6 0 5.849194 -1.309169 0.623390 57 1 0 6.130963 -1.160651 1.666355 58 1 0 6.652842 -0.943976 -0.011880 59 17 0 5.806672 -3.113566 0.401320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760292 0.0874843 0.0726874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.3536701618 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000041 -0.000090 0.000001 Rot= 1.000000 0.000021 0.000004 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96076042 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11742029D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138822 0.000611633 0.000156229 2 6 0.000017254 0.000056952 -0.000001370 3 6 -0.000070852 0.000134011 -0.000048753 4 6 -0.000038052 0.000068162 -0.000005805 5 6 0.000019046 0.000030442 0.000020022 6 6 0.000843676 -0.000555609 -0.000370602 7 1 -0.000012968 -0.000020771 0.000004047 8 1 0.000000564 -0.000020434 0.000013064 9 1 0.000003496 -0.000020979 -0.000005853 10 1 -0.000021354 0.000009141 0.000000847 11 1 0.000005683 -0.000016666 -0.000016308 12 1 -0.000009147 0.000050783 0.000227394 13 6 -0.000335514 0.000064438 -0.000188005 14 1 -0.000083798 0.000039586 0.000174211 15 1 0.000457565 0.000105496 -0.000083471 16 1 -0.000009947 -0.000440637 0.000103190 17 6 -0.000030869 0.000017044 0.000025208 18 1 0.000006316 -0.000048206 0.000037651 19 1 0.000158826 -0.000003484 -0.000078791 20 1 -0.000009341 0.000021520 -0.000025300 21 6 -0.000227551 -0.000038500 -0.000148177 22 1 0.000167024 -0.000081209 0.000067925 23 1 0.000015782 0.000227734 0.000082403 24 1 -0.000005348 -0.000084700 -0.000004293 25 6 0.000029675 0.000069745 -0.000016432 26 1 -0.000016086 -0.000020330 0.000007817 27 1 -0.000006078 -0.000024399 0.000000255 28 6 0.000066178 0.000067414 0.000029553 29 1 -0.000022763 -0.000020589 -0.000011823 30 1 -0.000027866 -0.000027051 -0.000006790 31 6 0.000070073 0.000043672 0.000021660 32 1 -0.000015961 -0.000017928 -0.000000656 33 6 0.000060557 0.000012312 0.000038840 34 6 0.000026720 -0.000053127 0.000026447 35 1 -0.000032672 -0.000020871 0.000032569 36 1 0.000021582 -0.000009012 -0.000022619 37 1 -0.000015084 0.000024837 -0.000018312 38 6 0.000059452 0.000016879 0.000045226 39 1 -0.000018113 -0.000001092 -0.000004296 40 7 -0.000460633 -0.000719280 -0.001267023 41 1 -0.000060960 0.000316926 0.000075458 42 1 -0.000175550 0.000036372 0.000705708 43 1 0.000790253 0.000111825 0.000524520 44 1 -0.000039228 0.000175924 -0.000003729 45 1 -0.000012212 -0.000002370 -0.000012346 46 6 0.000043426 0.000023076 -0.000004104 47 1 -0.000014580 -0.000007536 0.000003216 48 1 -0.000007368 -0.000010166 -0.000004208 49 6 0.000029130 0.000005634 -0.000025697 50 6 0.000007531 -0.000019295 -0.000044148 51 1 -0.000004993 0.000005206 0.000013953 52 1 0.000010670 -0.000006083 0.000007755 53 1 -0.000007090 0.000003534 0.000008527 54 6 0.000039912 0.000004551 -0.000019779 55 1 -0.000009720 -0.000001950 0.000004971 56 6 0.000036141 -0.000012421 -0.000041533 57 1 -0.000009378 0.000005737 0.000007895 58 1 -0.000010077 0.000011771 0.000011797 59 17 -0.000026556 -0.000067664 0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267023 RMS 0.000209599 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 = 0.14209 NET REACTION COORDINATE UP TO THIS POINT = 10.40914 # 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 -5.169050 -0.643560 -0.471748 2 6 0 -1.939237 1.211683 0.035455 3 6 0 -1.887619 0.116438 0.809307 4 6 0 -1.787157 -1.249814 0.175560 5 6 0 -3.116258 -2.047318 0.188174 6 6 0 -4.121096 -1.455123 -0.757932 7 1 0 -1.891033 1.054022 -1.043434 8 1 0 -1.442836 -1.159679 -0.859608 9 1 0 -1.037365 -1.849736 0.704591 10 1 0 -2.885486 -3.077073 -0.115516 11 1 0 -3.500583 -2.097281 1.211525 12 1 0 -3.876917 -1.574768 -1.816024 13 6 0 -5.965819 -0.002083 -1.573513 14 1 0 -5.646448 -0.328139 -2.565465 15 1 0 -7.040275 -0.187710 -1.463228 16 1 0 -5.845096 1.085176 -1.526050 17 6 0 -5.589439 -0.265313 0.918149 18 1 0 -5.370868 0.794836 1.082127 19 1 0 -6.671159 -0.377295 1.050629 20 1 0 -5.075523 -0.824737 1.699360 21 6 0 -1.888394 0.124461 2.313017 22 1 0 -0.933830 -0.253625 2.697471 23 1 0 -2.048315 1.116743 2.734910 24 1 0 -2.665070 -0.532175 2.722492 25 6 0 -2.020169 2.651582 0.440448 26 1 0 -2.999590 3.053550 0.145722 27 1 0 -1.960705 2.766861 1.525432 28 6 0 -0.941415 3.517198 -0.243254 29 1 0 -1.072452 3.453634 -1.329057 30 1 0 -1.124357 4.563438 0.033271 31 6 0 1.296173 2.641383 -0.821948 32 1 0 0.888405 2.527294 -1.827443 33 6 0 0.475941 3.141538 0.114911 34 6 0 0.861956 3.380278 1.547753 35 1 0 0.277804 2.749674 2.227380 36 1 0 1.914954 3.180552 1.744180 37 1 0 0.659961 4.419159 1.831885 38 6 0 2.713467 2.179803 -0.670214 39 1 0 3.127519 2.460246 0.301652 40 7 0 -6.121032 -3.652907 -0.673279 41 1 0 -5.571111 -4.403483 -1.091545 42 1 0 -6.357089 -3.906295 0.287469 43 1 0 -6.979856 -3.528402 -1.207564 44 1 0 -5.546779 -2.732972 -0.678936 45 1 0 3.331519 2.676139 -1.427810 46 6 0 2.828820 0.651887 -0.839291 47 1 0 2.177803 0.170068 -0.103212 48 1 0 2.440124 0.381016 -1.831023 49 6 0 4.231826 0.116995 -0.702441 50 6 0 5.205949 0.556983 -1.758149 51 1 0 5.472238 1.612465 -1.636759 52 1 0 6.131170 -0.019091 -1.755656 53 1 0 4.756652 0.457758 -2.751789 54 6 0 4.530747 -0.699738 0.320994 55 1 0 3.736666 -0.965069 1.016159 56 6 0 5.850199 -1.310185 0.621960 57 1 0 6.132649 -1.161186 1.664675 58 1 0 6.653717 -0.945960 -0.013996 59 17 0 5.806125 -3.114728 0.401132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2758727 0.0874464 0.0726528 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.0922510164 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000018 -0.000048 0.000054 Rot= 1.000000 0.000024 0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96076913 A.U. after 11 cycles NFock= 11 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 0.11866935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890542 -0.000617456 -0.000284523 2 6 -0.000004473 0.000126377 -0.000036084 3 6 -0.000012437 -0.000022496 0.000054119 4 6 0.000001455 0.000061827 -0.000007707 5 6 0.000023718 0.000075432 0.000032911 6 6 -0.000982940 0.000586475 0.000285320 7 1 0.000000847 -0.000006427 -0.000002645 8 1 0.000013409 -0.000004825 -0.000001225 9 1 0.000008652 -0.000004212 0.000011424 10 1 0.000021300 -0.000026557 -0.000007336 11 1 0.000012234 0.000000229 0.000006174 12 1 0.000007561 -0.000050478 -0.000171220 13 6 0.000082075 -0.000191348 0.000071667 14 1 0.000008335 0.000048087 -0.000019713 15 1 -0.000071602 -0.000029171 0.000039852 16 1 0.000003182 0.000151224 -0.000065713 17 6 -0.000296628 -0.000201350 -0.000052069 18 1 0.000079186 0.000091507 -0.000009612 19 1 -0.000044926 0.000021016 0.000096422 20 1 0.000008323 0.000014966 0.000004194 21 6 0.000124830 0.000161120 0.000154066 22 1 -0.000178708 0.000090002 -0.000088988 23 1 0.000011317 -0.000248953 -0.000081677 24 1 -0.000004266 0.000045989 0.000013287 25 6 0.000010458 0.000070345 0.000000807 26 1 0.000010929 -0.000020715 0.000002485 27 1 -0.000004072 -0.000004062 -0.000015354 28 6 0.000048093 0.000036727 0.000019622 29 1 -0.000006619 -0.000005713 -0.000007455 30 1 -0.000009351 0.000009779 -0.000002342 31 6 0.000050305 0.000030510 0.000023664 32 1 -0.000008380 -0.000010198 -0.000005596 33 6 0.000038022 0.000006980 0.000048526 34 6 0.000017372 -0.000087738 0.000034186 35 1 -0.000009501 0.000015029 -0.000001635 36 1 -0.000002064 0.000014748 -0.000004880 37 1 -0.000007657 0.000013920 -0.000017899 38 6 0.000033401 0.000009145 0.000032702 39 1 -0.000001750 0.000007239 0.000002920 40 7 0.000407234 0.000065224 0.001513688 41 1 -0.000063619 -0.000010272 0.000028919 42 1 0.000271142 0.000080205 -0.001003102 43 1 -0.000638916 -0.000082015 -0.000465122 44 1 0.000088797 -0.000148111 -0.000029378 45 1 0.000003813 0.000002903 -0.000014630 46 6 0.000030552 0.000014510 -0.000012149 47 1 -0.000009487 -0.000005239 0.000008248 48 1 -0.000001095 -0.000008197 -0.000004107 49 6 0.000022711 0.000001646 -0.000020241 50 6 0.000005391 -0.000016356 -0.000035575 51 1 0.000002093 0.000003877 0.000009623 52 1 0.000010159 -0.000004625 -0.000000739 53 1 -0.000001842 0.000005340 0.000006438 54 6 0.000024743 0.000002229 -0.000016973 55 1 -0.000003826 -0.000001119 0.000001117 56 6 0.000017300 -0.000014288 -0.000026117 57 1 -0.000004774 0.000000213 0.000006723 58 1 0.000002379 0.000004579 0.000003594 59 17 -0.000022928 -0.000047473 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513688 RMS 0.000204416 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 = 0.14042 NET REACTION COORDINATE UP TO THIS POINT = 10.54956 # 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 -5.171078 -0.645700 -0.472636 2 6 0 -1.938915 1.215206 0.035221 3 6 0 -1.889321 0.119669 0.809083 4 6 0 -1.788592 -1.246423 0.175152 5 6 0 -3.117011 -2.045209 0.188377 6 6 0 -4.124086 -1.455556 -0.757872 7 1 0 -1.889309 1.057595 -1.043618 8 1 0 -1.444298 -1.156060 -0.860002 9 1 0 -1.038326 -1.845779 0.704240 10 1 0 -2.884606 -3.074927 -0.114495 11 1 0 -3.500663 -2.094896 1.211982 12 1 0 -3.879448 -1.575939 -1.816247 13 6 0 -5.968274 -0.005512 -1.574522 14 1 0 -5.648382 -0.330296 -2.566612 15 1 0 -7.042398 -0.194189 -1.464442 16 1 0 -5.850803 1.082289 -1.527654 17 6 0 -5.595389 -0.268500 0.916807 18 1 0 -5.380568 0.792794 1.080104 19 1 0 -6.676711 -0.384696 1.049436 20 1 0 -5.079695 -0.825035 1.698816 21 6 0 -1.892051 0.127864 2.312843 22 1 0 -0.939063 -0.251003 2.698727 23 1 0 -2.051688 1.119926 2.733695 24 1 0 -2.671134 -0.526773 2.721521 25 6 0 -2.018908 2.655180 0.440074 26 1 0 -2.997504 3.058000 0.144027 27 1 0 -1.960729 2.770579 1.525074 28 6 0 -0.938482 3.519686 -0.242415 29 1 0 -1.068851 3.457047 -1.328368 30 1 0 -1.120125 4.566068 0.034650 31 6 0 1.298962 2.643173 -0.820759 32 1 0 0.892092 2.531480 -1.826906 33 6 0 0.478190 3.141965 0.116384 34 6 0 0.862947 3.377193 1.550127 35 1 0 0.279474 2.743384 2.227616 36 1 0 1.916269 3.178793 1.746496 37 1 0 0.658793 4.414945 1.837231 38 6 0 2.715864 2.180453 -0.668645 39 1 0 3.129387 2.459212 0.303958 40 7 0 -6.118397 -3.658449 -0.670302 41 1 0 -5.557224 -4.409481 -1.075029 42 1 0 -6.365948 -3.907874 0.286490 43 1 0 -6.971435 -3.545091 -1.221423 44 1 0 -5.546881 -2.737443 -0.675674 45 1 0 3.334824 2.677533 -1.425050 46 6 0 2.830473 0.652675 -0.839817 47 1 0 2.179126 0.170195 -0.104441 48 1 0 2.441777 0.383334 -1.831962 49 6 0 4.233226 0.116910 -0.703500 50 6 0 5.207061 0.556030 -1.759826 51 1 0 5.471990 1.612096 -1.640487 52 1 0 6.133072 -0.018833 -1.756097 53 1 0 4.758040 0.454251 -2.753348 54 6 0 4.532065 -0.699827 0.319962 55 1 0 3.738074 -0.964520 1.015474 56 6 0 5.851209 -1.311098 0.620628 57 1 0 6.134276 -1.161762 1.663124 58 1 0 6.654727 -0.947920 -0.015931 59 17 0 5.805661 -3.115708 0.400879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756517 0.0874060 0.0726113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.7663850639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000008 -0.000096 -0.000003 Rot= 1.000000 0.000018 0.000008 -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) = -1298.96077336 A.U. after 10 cycles NFock= 10 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 0.11920685D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970070 0.000461696 0.000290695 2 6 0.000006289 -0.000019409 0.000037861 3 6 -0.000034637 0.000146545 -0.000060981 4 6 -0.000057181 0.000063478 -0.000001100 5 6 -0.000099549 0.000000194 -0.000038505 6 6 0.001047119 -0.000591908 -0.000188272 7 1 -0.000008634 -0.000012844 0.000003406 8 1 -0.000009497 -0.000011513 -0.000007235 9 1 -0.000008615 -0.000018934 -0.000011994 10 1 -0.000021418 0.000008282 0.000006051 11 1 -0.000009294 -0.000018624 0.000010640 12 1 -0.000030455 0.000019896 0.000104190 13 6 -0.000277004 -0.000057414 -0.000079020 14 1 0.000078817 -0.000032874 -0.000060260 15 1 0.000008536 0.000032604 0.000000765 16 1 0.000035012 0.000027324 0.000040922 17 6 0.000098882 0.000042844 -0.000043233 18 1 -0.000030356 -0.000064198 0.000009384 19 1 0.000011295 0.000026487 -0.000081159 20 1 0.000039113 -0.000036003 0.000048025 21 6 -0.000343024 -0.000068546 -0.000101788 22 1 0.000109666 -0.000079723 0.000051547 23 1 0.000013283 0.000175654 0.000078463 24 1 0.000156602 0.000031610 -0.000050565 25 6 0.000032468 0.000064886 -0.000019515 26 1 -0.000021409 -0.000002247 -0.000000161 27 1 0.000003109 -0.000009238 0.000013552 28 6 0.000058057 0.000053094 0.000018056 29 1 -0.000009853 -0.000010735 0.000004766 30 1 -0.000010136 -0.000021906 -0.000007566 31 6 0.000049314 0.000039951 0.000023513 32 1 -0.000006082 -0.000009222 0.000008704 33 6 0.000026224 0.000001649 0.000024419 34 6 -0.000014967 -0.000082647 0.000111165 35 1 0.000045943 0.000072636 -0.000062793 36 1 -0.000041930 0.000024358 -0.000000950 37 1 0.000016308 -0.000054530 -0.000030569 38 6 0.000044128 0.000008855 0.000036860 39 1 -0.000008496 0.000002031 -0.000010003 40 7 -0.000278936 -0.000588786 -0.001830951 41 1 -0.000480337 0.000529613 0.000291826 42 1 -0.000299743 -0.000062984 0.000589135 43 1 0.001303002 -0.000059691 0.000987815 44 1 -0.000168017 0.000136792 -0.000021495 45 1 -0.000013303 -0.000005828 -0.000004843 46 6 0.000032556 0.000018744 -0.000011523 47 1 -0.000004660 0.000000551 0.000001227 48 1 -0.000004199 -0.000006501 0.000000805 49 6 0.000027871 -0.000000538 -0.000020214 50 6 0.000026046 -0.000024100 -0.000037726 51 1 -0.000000311 -0.000005491 0.000009312 52 1 -0.000015525 0.000006365 0.000004056 53 1 -0.000000569 0.000011615 0.000009158 54 6 0.000026559 0.000003471 -0.000019069 55 1 -0.000005224 -0.000000763 0.000002581 56 6 0.000021064 -0.000010621 -0.000029113 57 1 -0.000004234 0.000005919 0.000009390 58 1 -0.000002642 0.000010833 0.000006943 59 17 -0.000026951 -0.000060155 -0.000004634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830951 RMS 0.000246414 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 = 0.14210 NET REACTION COORDINATE UP TO THIS POINT = 10.69166 # 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 -5.175159 -0.647851 -0.473401 2 6 0 -1.939059 1.218541 0.034711 3 6 0 -1.891405 0.123204 0.808789 4 6 0 -1.789936 -1.243162 0.175453 5 6 0 -3.117559 -2.043103 0.188973 6 6 0 -4.123641 -1.454716 -0.758188 7 1 0 -1.888169 1.060818 -1.044044 8 1 0 -1.446089 -1.152827 -0.859871 9 1 0 -1.038979 -1.841707 0.704427 10 1 0 -2.884310 -3.072829 -0.113159 11 1 0 -3.501816 -2.092437 1.212394 12 1 0 -3.878505 -1.574426 -1.816329 13 6 0 -5.973800 -0.010219 -1.576020 14 1 0 -5.650702 -0.333875 -2.567846 15 1 0 -7.047529 -0.202828 -1.467203 16 1 0 -5.860140 1.078171 -1.528388 17 6 0 -5.600147 -0.271543 0.915747 18 1 0 -5.389430 0.790389 1.078939 19 1 0 -6.681352 -0.390854 1.047119 20 1 0 -5.083312 -0.826481 1.698308 21 6 0 -1.896231 0.131795 2.312480 22 1 0 -0.944035 -0.248649 2.699521 23 1 0 -2.054475 1.124526 2.733380 24 1 0 -2.675694 -0.521960 2.720506 25 6 0 -2.018004 2.658658 0.439370 26 1 0 -2.995718 3.062680 0.142009 27 1 0 -1.961093 2.774055 1.524436 28 6 0 -0.935663 3.521885 -0.241685 29 1 0 -1.065193 3.460095 -1.327767 30 1 0 -1.115985 4.568376 0.035820 31 6 0 1.301657 2.644747 -0.819350 32 1 0 0.895795 2.535483 -1.826182 33 6 0 0.480212 3.142054 0.117982 34 6 0 0.863545 3.374178 1.552613 35 1 0 0.279036 2.739529 2.227968 36 1 0 1.916419 3.175132 1.749996 37 1 0 0.659598 4.411308 1.841418 38 6 0 2.718132 2.180884 -0.666763 39 1 0 3.131015 2.457772 0.306634 40 7 0 -6.112046 -3.662915 -0.668268 41 1 0 -5.554095 -4.413756 -1.071187 42 1 0 -6.358539 -3.909156 0.289920 43 1 0 -6.964497 -3.551092 -1.213139 44 1 0 -5.544087 -2.739413 -0.676296 45 1 0 3.338002 2.678850 -1.421797 46 6 0 2.831987 0.653321 -0.840352 47 1 0 2.180270 0.170072 -0.105839 48 1 0 2.443294 0.385756 -1.832967 49 6 0 4.234448 0.116605 -0.704611 50 6 0 5.208102 0.554937 -1.761419 51 1 0 5.473081 1.611084 -1.642889 52 1 0 6.134149 -0.019896 -1.757459 53 1 0 4.758878 0.452454 -2.754760 54 6 0 4.533175 -0.700151 0.318867 55 1 0 3.739269 -0.964209 1.014720 56 6 0 5.852024 -1.312222 0.619204 57 1 0 6.135762 -1.162451 1.661470 58 1 0 6.655492 -0.950034 -0.017995 59 17 0 5.804902 -3.116967 0.400583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754717 0.0873757 0.0725796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.5331341968 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000006 -0.000036 0.000051 Rot= 1.000000 0.000022 -0.000000 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96077970 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12000444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511012 -0.000393940 -0.000175422 2 6 0.000000041 0.000089251 -0.000030026 3 6 -0.000049364 0.000044160 0.000004138 4 6 0.000003828 0.000066114 -0.000001573 5 6 0.000066843 0.000057619 0.000043243 6 6 -0.000730340 0.000360471 0.000083286 7 1 -0.000002311 -0.000016618 0.000002386 8 1 0.000008737 -0.000016199 0.000008146 9 1 0.000014911 -0.000012827 0.000009329 10 1 0.000005162 -0.000009962 -0.000004282 11 1 0.000000516 -0.000001972 -0.000012751 12 1 0.000019382 0.000006357 0.000017987 13 6 -0.000058540 -0.000084937 -0.000123935 14 1 -0.000083368 0.000075425 0.000136984 15 1 0.000133236 0.000027511 -0.000034602 16 1 0.000006854 -0.000109410 -0.000006131 17 6 -0.000206720 -0.000132784 -0.000000853 18 1 0.000064169 0.000049811 0.000007806 19 1 0.000031542 0.000012098 0.000047392 20 1 -0.000006084 0.000017999 -0.000025323 21 6 0.000097528 0.000202879 0.000015379 22 1 0.000012467 0.000012972 -0.000006997 23 1 0.000001565 -0.000104700 -0.000042114 24 1 -0.000136400 -0.000083508 0.000041521 25 6 0.000018757 0.000068248 -0.000023627 26 1 -0.000010961 -0.000016253 0.000004881 27 1 -0.000002873 -0.000011487 0.000011437 28 6 0.000051049 0.000048363 0.000014856 29 1 -0.000010896 -0.000010557 -0.000007124 30 1 -0.000017483 -0.000016798 -0.000004456 31 6 0.000049313 0.000028632 0.000015757 32 1 -0.000005714 -0.000012351 0.000017749 33 6 0.000045733 0.000011618 0.000019097 34 6 0.000001989 -0.000050006 -0.000017367 35 1 -0.000040513 -0.000034624 0.000046992 36 1 0.000048135 -0.000018430 -0.000014403 37 1 -0.000017201 0.000062627 0.000001770 38 6 0.000039318 0.000005852 0.000044082 39 1 -0.000008824 0.000004459 -0.000001537 40 7 0.000471257 0.000796927 0.001324867 41 1 0.000881064 -0.000894180 -0.000596679 42 1 0.000035725 -0.000083655 0.000464350 43 1 -0.001476554 0.000225078 -0.001117334 44 1 0.000181281 -0.000104071 -0.000043369 45 1 -0.000001412 0.000000507 -0.000017858 46 6 0.000039309 0.000019564 -0.000020225 47 1 -0.000011884 -0.000005527 0.000010809 48 1 -0.000004534 -0.000009321 0.000000026 49 6 0.000027672 0.000000474 -0.000018235 50 6 0.000041183 -0.000018762 -0.000027177 51 1 -0.000003354 -0.000006332 0.000008332 52 1 -0.000026698 0.000008877 0.000003897 53 1 -0.000002682 0.000010826 -0.000000948 54 6 0.000025033 -0.000000312 -0.000017644 55 1 -0.000004699 -0.000001742 0.000003250 56 6 0.000021563 -0.000013674 -0.000025484 57 1 -0.000006963 -0.000000330 0.000002476 58 1 -0.000007659 0.000003719 0.000008195 59 17 -0.000022144 -0.000043165 -0.000002941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476554 RMS 0.000234607 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 = 0.13913 NET REACTION COORDINATE UP TO THIS POINT = 10.83079 # 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 -5.176848 -0.649553 -0.474355 2 6 0 -1.939033 1.220936 0.034287 3 6 0 -1.892520 0.125692 0.808567 4 6 0 -1.790624 -1.240759 0.175551 5 6 0 -3.117889 -2.041260 0.189061 6 6 0 -4.124569 -1.454069 -0.758661 7 1 0 -1.887020 1.063098 -1.044394 8 1 0 -1.446707 -1.150485 -0.859731 9 1 0 -1.039435 -1.838718 0.704865 10 1 0 -2.883820 -3.070995 -0.112433 11 1 0 -3.502521 -2.090322 1.212358 12 1 0 -3.877447 -1.572219 -1.816385 13 6 0 -5.977043 -0.014057 -1.577380 14 1 0 -5.652555 -0.336015 -2.568898 15 1 0 -7.050197 -0.211090 -1.469817 16 1 0 -5.867828 1.074724 -1.529165 17 6 0 -5.604133 -0.274577 0.914620 18 1 0 -5.397533 0.788160 1.077875 19 1 0 -6.685008 -0.397859 1.045503 20 1 0 -5.085956 -0.827724 1.697504 21 6 0 -1.899329 0.134674 2.312279 22 1 0 -0.949025 -0.248557 2.701356 23 1 0 -2.055625 1.128009 2.732162 24 1 0 -2.682615 -0.516190 2.719131 25 6 0 -2.017495 2.661193 0.438603 26 1 0 -2.994395 3.066084 0.139722 27 1 0 -1.962073 2.776913 1.523730 28 6 0 -0.933614 3.523578 -0.241128 29 1 0 -1.062194 3.462763 -1.327380 30 1 0 -1.112940 4.570095 0.036945 31 6 0 1.303749 2.645988 -0.818021 32 1 0 0.899055 2.538920 -1.825479 33 6 0 0.481609 3.142159 0.119298 34 6 0 0.863642 3.371305 1.554731 35 1 0 0.276560 2.737097 2.227993 36 1 0 1.915573 3.168818 1.753544 37 1 0 0.662224 4.408319 1.845208 38 6 0 2.719826 2.181129 -0.664707 39 1 0 3.131679 2.455772 0.309789 40 7 0 -6.108805 -3.664889 -0.664909 41 1 0 -5.535350 -4.423540 -1.043043 42 1 0 -6.375057 -3.894319 0.295560 43 1 0 -6.951663 -3.564857 -1.235200 44 1 0 -5.541324 -2.741349 -0.677196 45 1 0 3.341036 2.680317 -1.417859 46 6 0 2.833159 0.653848 -0.841064 47 1 0 2.180833 0.169489 -0.107819 48 1 0 2.444997 0.388323 -1.834421 49 6 0 4.235350 0.116427 -0.705521 50 6 0 5.209069 0.554246 -1.762502 51 1 0 5.475919 1.609828 -1.643234 52 1 0 6.134220 -0.022165 -1.759722 53 1 0 4.759076 0.453299 -2.755631 54 6 0 4.533904 -0.700450 0.317914 55 1 0 3.740025 -0.964210 1.013881 56 6 0 5.852576 -1.313006 0.618006 57 1 0 6.136843 -1.163044 1.660082 58 1 0 6.655934 -0.951501 -0.019693 59 17 0 5.804614 -3.117730 0.400038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2753780 0.0873498 0.0725561 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.3369404359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000001 -0.000057 0.000040 Rot= 1.000000 0.000020 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) = -1298.96076979 A.U. after 11 cycles NFock= 11 Conv=0.95D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11956791D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351166 0.000155480 -0.000069204 2 6 0.000016410 0.000122670 -0.000035073 3 6 -0.000031573 0.000053150 0.000022632 4 6 -0.000032137 0.000078703 0.000010766 5 6 0.000001146 0.000087596 0.000028738 6 6 0.000226556 -0.000066991 0.000056568 7 1 -0.000007264 -0.000022742 0.000002370 8 1 0.000019803 -0.000021537 -0.000004592 9 1 0.000005900 -0.000033083 -0.000003806 10 1 -0.000003265 -0.000017553 -0.000014521 11 1 0.000024393 -0.000019382 -0.000011272 12 1 -0.000035243 -0.000050105 -0.000074849 13 6 -0.000172467 -0.000049503 0.000104521 14 1 0.000057211 0.000010325 -0.000067764 15 1 0.000184947 0.000052291 0.000026974 16 1 0.000014315 -0.000098257 -0.000000642 17 6 -0.000222700 -0.000162420 -0.000052465 18 1 0.000072735 0.000032886 0.000009822 19 1 0.000051518 0.000027318 0.000008984 20 1 0.000029470 0.000025940 -0.000000954 21 6 -0.000222688 -0.000014450 0.000066221 22 1 -0.000054469 0.000006808 -0.000030418 23 1 0.000032347 -0.000029202 0.000012695 24 1 0.000177408 0.000074840 -0.000050297 25 6 0.000012146 0.000099092 -0.000042481 26 1 -0.000010908 -0.000043684 0.000013820 27 1 -0.000001706 -0.000025607 -0.000003450 28 6 0.000075194 0.000073464 0.000013101 29 1 -0.000030776 -0.000021107 -0.000001223 30 1 -0.000032387 -0.000015337 -0.000005233 31 6 0.000083833 0.000050929 0.000038065 32 1 -0.000033271 -0.000028322 -0.000023940 33 6 0.000078407 0.000007552 0.000037053 34 6 0.000056020 -0.000129944 -0.000042010 35 1 -0.000107530 -0.000084512 0.000125152 36 1 0.000070387 -0.000002113 -0.000043340 37 1 -0.000047409 0.000150725 -0.000010030 38 6 0.000064144 0.000009747 0.000087150 39 1 -0.000017117 0.000010469 -0.000018604 40 7 -0.000357016 -0.002125807 -0.000053412 41 1 -0.001675825 0.001911775 0.000998472 42 1 0.000399016 0.000388617 -0.002257158 43 1 0.001744011 -0.000327746 0.001338354 44 1 -0.000089148 0.000030414 0.000029394 45 1 -0.000021110 -0.000009055 -0.000023434 46 6 0.000039642 0.000022199 -0.000032294 47 1 -0.000012832 0.000000250 0.000010841 48 1 -0.000012036 -0.000019585 0.000002667 49 6 0.000040971 -0.000013142 -0.000018773 50 6 0.000081727 -0.000053177 -0.000034604 51 1 -0.000010486 0.000004506 0.000010591 52 1 -0.000059167 0.000033457 0.000015120 53 1 -0.000004973 0.000018423 -0.000008626 54 6 0.000025487 0.000003367 -0.000027523 55 1 -0.000015461 -0.000004043 0.000012202 56 6 0.000023709 -0.000010751 -0.000037309 57 1 -0.000007118 0.000012547 0.000013794 58 1 0.000000854 0.000022378 0.000008613 59 17 -0.000030459 -0.000078761 -0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257158 RMS 0.000362045 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 = 0.14244 NET REACTION COORDINATE UP TO THIS POINT = 10.97323 # 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 -5.180231 -0.651572 -0.475086 2 6 0 -1.938379 1.224257 0.033667 3 6 0 -1.894054 0.129097 0.808327 4 6 0 -1.791507 -1.237486 0.175726 5 6 0 -3.118091 -2.039048 0.189731 6 6 0 -4.126106 -1.454067 -0.758214 7 1 0 -1.884755 1.065972 -1.044860 8 1 0 -1.447331 -1.147540 -0.859487 9 1 0 -1.040045 -1.834921 0.705341 10 1 0 -2.882964 -3.068710 -0.111337 11 1 0 -3.502280 -2.088128 1.213126 12 1 0 -3.878971 -1.573077 -1.815966 13 6 0 -5.979990 -0.017654 -1.578724 14 1 0 -5.654530 -0.339170 -2.570056 15 1 0 -7.052475 -0.215617 -1.471853 16 1 0 -5.871909 1.070713 -1.530314 17 6 0 -5.609536 -0.277420 0.913505 18 1 0 -5.404669 0.785702 1.077010 19 1 0 -6.690064 -0.402898 1.043990 20 1 0 -5.090464 -0.829361 1.696517 21 6 0 -1.903366 0.138108 2.312102 22 1 0 -0.954185 -0.246296 2.702807 23 1 0 -2.059095 1.131540 2.731622 24 1 0 -2.688041 -0.511781 2.717763 25 6 0 -2.016425 2.664572 0.437613 26 1 0 -2.992706 3.069829 0.137369 27 1 0 -1.962533 2.780161 1.522819 28 6 0 -0.930902 3.526036 -0.240669 29 1 0 -1.058884 3.465975 -1.327044 30 1 0 -1.109344 4.572561 0.037917 31 6 0 1.306425 2.647763 -0.816946 32 1 0 0.902564 2.542923 -1.825055 33 6 0 0.483635 3.142553 0.120576 34 6 0 0.864295 3.367728 1.557127 35 1 0 0.276867 2.730893 2.228432 36 1 0 1.916378 3.164925 1.755645 37 1 0 0.662042 4.404183 1.850555 38 6 0 2.722053 2.181579 -0.663103 39 1 0 3.133283 2.454527 0.312105 40 7 0 -6.105592 -3.670270 -0.662574 41 1 0 -5.535188 -4.421178 -1.048754 42 1 0 -6.362669 -3.907662 0.293482 43 1 0 -6.951264 -3.571835 -1.223719 44 1 0 -5.541361 -2.744597 -0.673974 45 1 0 3.344157 2.681395 -1.415107 46 6 0 2.834491 0.654451 -0.841637 47 1 0 2.181795 0.169497 -0.109083 48 1 0 2.446187 0.390452 -1.835359 49 6 0 4.236404 0.116115 -0.706685 50 6 0 5.210211 0.553699 -1.763707 51 1 0 5.480772 1.608032 -1.641525 52 1 0 6.133433 -0.025875 -1.763721 53 1 0 4.758565 0.457300 -2.756510 54 6 0 4.534832 -0.700847 0.316703 55 1 0 3.741008 -0.964228 1.012902 56 6 0 5.853355 -1.313814 0.616549 57 1 0 6.138175 -1.163172 1.658396 58 1 0 6.656550 -0.953053 -0.021802 59 17 0 5.804233 -3.118714 0.399963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2751871 0.0873145 0.0725199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.0978433931 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000005 -0.000079 0.000015 Rot= 1.000000 0.000004 0.000003 -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) = -1298.96079188 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11986587D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247766 -0.000012525 0.000112756 2 6 0.000000377 0.000005706 0.000027185 3 6 -0.000020473 0.000074793 -0.000004970 4 6 -0.000038443 0.000057079 0.000011771 5 6 -0.000090988 0.000034214 -0.000036586 6 6 0.000333473 -0.000184840 -0.000025281 7 1 -0.000002713 -0.000010874 -0.000001141 8 1 -0.000004676 -0.000008586 -0.000018284 9 1 -0.000005227 -0.000013420 -0.000003529 10 1 -0.000003189 -0.000009810 0.000000225 11 1 -0.000005546 -0.000010981 0.000027996 12 1 -0.000007455 0.000010110 0.000001968 13 6 -0.000062162 -0.000196758 -0.000048558 14 1 0.000074199 -0.000008761 -0.000055446 15 1 -0.000168696 -0.000011925 0.000036588 16 1 0.000041670 0.000251294 -0.000015200 17 6 -0.000022574 -0.000023353 -0.000057007 18 1 0.000009264 -0.000000520 -0.000000143 19 1 -0.000022254 0.000030621 -0.000012569 20 1 0.000038266 -0.000033970 0.000059266 21 6 -0.000182300 -0.000060234 0.000000054 22 1 -0.000054953 0.000013798 -0.000042058 23 1 0.000014357 0.000052694 0.000048495 24 1 0.000158092 0.000076448 -0.000055624 25 6 0.000024914 0.000068213 -0.000019809 26 1 -0.000014320 -0.000003728 0.000002229 27 1 0.000007138 -0.000004206 0.000006307 28 6 0.000051210 0.000040185 0.000019824 29 1 -0.000005248 -0.000009439 0.000003157 30 1 -0.000007719 -0.000006742 -0.000003654 31 6 0.000050492 0.000036132 0.000025941 32 1 -0.000000622 -0.000007112 0.000018698 33 6 0.000024659 0.000001677 0.000081283 34 6 -0.000056764 -0.000091496 0.000104093 35 1 0.000063178 0.000106757 -0.000087895 36 1 -0.000038283 0.000047686 -0.000004277 37 1 0.000020703 -0.000110457 -0.000064819 38 6 0.000032830 0.000002088 0.000033586 39 1 -0.000002185 0.000008891 -0.000012614 40 7 0.000372551 0.000722325 -0.001058687 41 1 0.000584209 -0.000767100 -0.000436612 42 1 -0.000499224 -0.000264646 0.001592744 43 1 -0.000229792 0.000190545 -0.000092130 44 1 -0.000144563 0.000074325 0.000021956 45 1 -0.000009817 -0.000007477 -0.000014624 46 6 0.000022974 0.000017811 -0.000017114 47 1 -0.000000627 0.000003052 0.000007241 48 1 -0.000001949 -0.000007103 0.000010243 49 6 0.000018058 -0.000010651 -0.000002672 50 6 0.000083824 -0.000028480 -0.000015578 51 1 -0.000008575 -0.000001562 -0.000004460 52 1 -0.000074199 0.000042514 0.000011042 53 1 0.000009012 0.000009497 -0.000014228 54 6 0.000010453 -0.000008151 -0.000022240 55 1 -0.000006119 -0.000002212 0.000005472 56 6 0.000015494 -0.000013135 -0.000029903 57 1 -0.000003407 0.000002448 0.000003767 58 1 -0.000001602 0.000005570 0.000008086 59 17 -0.000016967 -0.000056222 -0.000004261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592744 RMS 0.000191402 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 = 0.13098 NET REACTION COORDINATE UP TO THIS POINT = 11.10421 # 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 -5.183143 -0.653432 -0.474454 2 6 0 -1.938930 1.227631 0.032863 3 6 0 -1.896523 0.133035 0.808331 4 6 0 -1.793095 -1.234112 0.177071 5 6 0 -3.118717 -2.037255 0.191709 6 6 0 -4.126660 -1.454184 -0.756984 7 1 0 -1.883996 1.068559 -1.045479 8 1 0 -1.449103 -1.144852 -0.858290 9 1 0 -1.040979 -1.830311 0.707130 10 1 0 -2.882060 -3.066961 -0.108322 11 1 0 -3.502954 -2.085997 1.215169 12 1 0 -3.878913 -1.572698 -1.814656 13 6 0 -5.982942 -0.020199 -1.578621 14 1 0 -5.654624 -0.340193 -2.569879 15 1 0 -7.055405 -0.221007 -1.473242 16 1 0 -5.877769 1.068988 -1.529406 17 6 0 -5.613296 -0.279603 0.913936 18 1 0 -5.409861 0.783744 1.077443 19 1 0 -6.693642 -0.406399 1.043621 20 1 0 -5.094083 -0.830752 1.697484 21 6 0 -1.907217 0.143490 2.311947 22 1 0 -0.958145 -0.239625 2.702865 23 1 0 -2.063536 1.137074 2.731168 24 1 0 -2.690355 -0.506634 2.717787 25 6 0 -2.015986 2.668300 0.435880 26 1 0 -2.991311 3.074469 0.133702 27 1 0 -1.963785 2.784401 1.521101 28 6 0 -0.928280 3.528040 -0.241034 29 1 0 -1.055162 3.468151 -1.327522 30 1 0 -1.105507 4.574836 0.037281 31 6 0 1.308972 2.649098 -0.815902 32 1 0 0.905969 2.546037 -1.824513 33 6 0 0.485387 3.142612 0.121582 34 6 0 0.864389 3.365745 1.558673 35 1 0 0.275930 2.728716 2.228445 36 1 0 1.916226 3.163016 1.758255 37 1 0 0.661839 4.401742 1.852435 38 6 0 2.724229 2.181956 -0.661786 39 1 0 3.135284 2.453957 0.313792 40 7 0 -6.099959 -3.678028 -0.664374 41 1 0 -5.523113 -4.429605 -1.043284 42 1 0 -6.364898 -3.910293 0.293632 43 1 0 -6.942526 -3.583518 -1.230820 44 1 0 -5.541071 -2.749576 -0.673853 45 1 0 3.346957 2.681838 -1.413309 46 6 0 2.835584 0.654904 -0.841626 47 1 0 2.182781 0.169775 -0.109226 48 1 0 2.446801 0.391915 -1.835444 49 6 0 4.237202 0.115722 -0.707572 50 6 0 5.211478 0.554573 -1.763669 51 1 0 5.490043 1.606001 -1.633617 52 1 0 6.130579 -0.031779 -1.770313 53 1 0 4.756789 0.469391 -2.756125 54 6 0 4.535395 -0.702267 0.315017 55 1 0 3.741556 -0.966039 1.011012 56 6 0 5.853859 -1.315496 0.614460 57 1 0 6.139423 -1.163998 1.656006 58 1 0 6.656769 -0.955520 -0.024734 59 17 0 5.803601 -3.120568 0.399551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2749060 0.0872950 0.0724864 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.8014261898 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000047 0.000014 0.000029 Rot= 1.000000 0.000023 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) = -1298.96080018 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11966044D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370233 -0.000304979 -0.000025623 2 6 -0.000007555 0.000045534 -0.000020655 3 6 -0.000052753 0.000090222 -0.000037989 4 6 -0.000014405 0.000040741 -0.000005467 5 6 0.000029156 -0.000019038 0.000046726 6 6 -0.000464298 0.000260847 0.000042748 7 1 -0.000003555 -0.000000709 -0.000002693 8 1 0.000002579 -0.000001367 0.000000103 9 1 0.000012638 -0.000014264 0.000008991 10 1 -0.000014230 0.000031629 0.000003885 11 1 -0.000014042 0.000004758 -0.000026803 12 1 0.000012592 -0.000000527 0.000024341 13 6 -0.000089844 -0.000043769 -0.000151138 14 1 -0.000073308 0.000052061 0.000128613 15 1 0.000054770 0.000020111 -0.000037373 16 1 0.000034388 -0.000125405 0.000010029 17 6 -0.000021181 -0.000070578 -0.000057299 18 1 0.000016904 0.000034727 -0.000009263 19 1 -0.000102376 0.000033559 0.000036978 20 1 0.000026389 -0.000039148 0.000016979 21 6 0.000061148 0.000309101 -0.000130427 22 1 0.000236963 -0.000088171 0.000102113 23 1 -0.000018390 -0.000001297 -0.000037685 24 1 -0.000292359 -0.000222130 0.000112391 25 6 0.000005161 0.000038941 -0.000029883 26 1 0.000007327 0.000000827 0.000012147 27 1 0.000002722 -0.000004529 0.000011950 28 6 0.000022572 0.000017136 0.000000519 29 1 -0.000002589 -0.000002552 -0.000013092 30 1 -0.000004922 0.000002812 0.000005099 31 6 0.000036292 0.000022005 0.000004967 32 1 -0.000004674 -0.000003645 0.000002076 33 6 0.000012535 0.000001690 -0.000035889 34 6 0.000026354 -0.000060574 0.000011864 35 1 0.000002827 -0.000013643 0.000015109 36 1 -0.000004763 -0.000003181 0.000003194 37 1 -0.000002821 0.000073578 0.000030735 38 6 0.000037468 0.000008549 0.000017015 39 1 -0.000003505 -0.000007592 -0.000019936 40 7 0.000070033 -0.000010964 0.000978565 41 1 -0.000155382 0.000149398 0.000085115 42 1 0.000205362 -0.000093161 -0.000557339 43 1 -0.000162084 -0.000013607 -0.000287343 44 1 0.000185384 -0.000033309 -0.000213023 45 1 -0.000020666 -0.000010902 0.000015153 46 6 0.000008918 0.000008262 0.000009214 47 1 0.000015321 0.000009532 -0.000009736 48 1 0.000001938 0.000006387 0.000016705 49 6 0.000001782 -0.000011440 0.000025152 50 6 0.000150557 0.000005940 -0.000029728 51 1 -0.000023378 -0.000053445 -0.000032749 52 1 -0.000144846 0.000090504 0.000008120 53 1 0.000043475 -0.000000034 0.000014876 54 6 0.000012305 -0.000022510 -0.000012097 55 1 -0.000014039 -0.000007445 0.000018077 56 6 0.000015100 -0.000015881 -0.000029454 57 1 -0.000000471 -0.000006770 -0.000006859 58 1 -0.000007768 -0.000006386 0.000004767 59 17 -0.000000990 -0.000045896 -0.000004771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978565 RMS 0.000122131 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 = 0.14195 NET REACTION COORDINATE UP TO THIS POINT = 11.24616 # 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 -5.184728 -0.656742 -0.475661 2 6 0 -1.939232 1.230836 0.032338 3 6 0 -1.898351 0.136333 0.808058 4 6 0 -1.793757 -1.230966 0.177310 5 6 0 -3.118409 -2.035617 0.192043 6 6 0 -4.127020 -1.454486 -0.757582 7 1 0 -1.882761 1.071738 -1.045937 8 1 0 -1.449552 -1.141714 -0.857981 9 1 0 -1.041104 -1.826083 0.707907 10 1 0 -2.880543 -3.065161 -0.107174 11 1 0 -3.503414 -2.084012 1.215171 12 1 0 -3.877240 -1.571721 -1.814875 13 6 0 -5.986455 -0.026384 -1.580510 14 1 0 -5.657557 -0.345656 -2.571321 15 1 0 -7.058188 -0.230049 -1.475542 16 1 0 -5.883904 1.062684 -1.531532 17 6 0 -5.618343 -0.284645 0.912143 18 1 0 -5.420278 0.780125 1.075173 19 1 0 -6.699022 -0.415458 1.041044 20 1 0 -5.097377 -0.833426 1.696579 21 6 0 -1.912356 0.146982 2.311840 22 1 0 -0.965607 -0.240721 2.706549 23 1 0 -2.066212 1.141590 2.729466 24 1 0 -2.701516 -0.499680 2.715682 25 6 0 -2.015399 2.671648 0.435118 26 1 0 -2.989871 3.079122 0.131945 27 1 0 -1.964161 2.787921 1.520406 28 6 0 -0.926038 3.530208 -0.240661 29 1 0 -1.052079 3.471203 -1.327320 30 1 0 -1.101998 4.577133 0.038155 31 6 0 1.311107 2.650497 -0.814870 32 1 0 0.908984 2.549354 -1.823995 33 6 0 0.486969 3.143004 0.122653 34 6 0 0.865024 3.363396 1.560509 35 1 0 0.274843 2.726322 2.228689 36 1 0 1.916228 3.158171 1.760939 37 1 0 0.664352 4.399389 1.856063 38 6 0 2.726028 2.182466 -0.660370 39 1 0 3.136944 2.453660 0.315482 40 7 0 -6.095404 -3.677089 -0.659356 41 1 0 -5.517230 -4.432360 -1.027615 42 1 0 -6.370203 -3.905180 0.295948 43 1 0 -6.931867 -3.586442 -1.237116 44 1 0 -5.533122 -2.750306 -0.674160 45 1 0 3.349361 2.682463 -1.411299 46 6 0 2.836670 0.655524 -0.841094 47 1 0 2.183999 0.170255 -0.108709 48 1 0 2.447459 0.393320 -1.834923 49 6 0 4.238087 0.115733 -0.707920 50 6 0 5.212575 0.555970 -1.763377 51 1 0 5.495163 1.605677 -1.628932 52 1 0 6.129238 -0.033587 -1.773571 53 1 0 4.756826 0.477081 -2.755826 54 6 0 4.536243 -0.703630 0.313572 55 1 0 3.742583 -0.968094 1.009501 56 6 0 5.854779 -1.317232 0.611951 57 1 0 6.141912 -1.164903 1.652950 58 1 0 6.657002 -0.958366 -0.028746 59 17 0 5.803373 -3.122358 0.398889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2747977 0.0872691 0.0724585 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.6679365432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000018 0.000002 0.000035 Rot= 1.000000 0.000018 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) = -1298.96080266 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12037596D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683987 0.000276340 -0.000052486 2 6 0.000017089 0.000082616 0.000002413 3 6 -0.000007139 0.000000247 0.000070091 4 6 -0.000013972 0.000034795 0.000018831 5 6 -0.000052705 0.000093617 -0.000038761 6 6 0.000563557 -0.000219358 0.000003303 7 1 -0.000002076 -0.000018547 0.000014841 8 1 -0.000000839 -0.000017097 -0.000002117 9 1 -0.000001697 -0.000009342 -0.000015304 10 1 0.000010898 -0.000034383 -0.000009889 11 1 0.000022289 -0.000015071 0.000012197 12 1 -0.000035542 -0.000013880 -0.000015866 13 6 0.000056518 -0.000124571 0.000124037 14 1 0.000079788 -0.000042534 -0.000116163 15 1 -0.000070981 -0.000002237 0.000051768 16 1 0.000006908 0.000124806 -0.000007051 17 6 -0.000241780 0.000031211 0.000128088 18 1 0.000051187 -0.000183555 0.000006946 19 1 0.000345255 -0.000006485 -0.000069667 20 1 -0.000088351 0.000106335 -0.000092529 21 6 -0.000266777 -0.000330094 0.000209278 22 1 -0.000339937 0.000136705 -0.000159424 23 1 0.000048030 -0.000016719 0.000057601 24 1 0.000474236 0.000302617 -0.000179404 25 6 0.000008643 0.000071288 -0.000015665 26 1 0.000003664 -0.000034609 0.000009233 27 1 -0.000001835 -0.000017245 -0.000013131 28 6 0.000052160 0.000059111 0.000004366 29 1 -0.000018093 -0.000010065 0.000007005 30 1 -0.000017739 -0.000021357 -0.000005179 31 6 0.000042973 0.000036306 0.000010347 32 1 -0.000016649 -0.000012078 -0.000014121 33 6 0.000042161 0.000010869 0.000031487 34 6 0.000025460 -0.000023291 0.000028812 35 1 -0.000022130 -0.000010898 0.000018916 36 1 -0.000001252 0.000005630 -0.000024495 37 1 -0.000011447 -0.000003087 -0.000023769 38 6 0.000047528 0.000019679 0.000022924 39 1 -0.000012905 -0.000001701 -0.000007986 40 7 -0.000400258 -0.000384843 -0.000809740 41 1 0.000140437 -0.000183958 -0.000073642 42 1 0.000015907 0.000257951 0.000178611 43 1 0.000372365 0.000040906 0.000379347 44 1 -0.000153260 0.000131550 0.000387547 45 1 -0.000020618 -0.000007857 0.000003675 46 6 0.000013376 0.000003875 0.000016016 47 1 -0.000004352 -0.000000933 -0.000006177 48 1 -0.000006151 -0.000005241 0.000002302 49 6 0.000004708 0.000006520 -0.000013905 50 6 -0.000001530 0.000047082 -0.000013247 51 1 -0.000010930 0.000010118 -0.000007621 52 1 0.000040977 -0.000011494 0.000003131 53 1 0.000001231 -0.000024938 0.000022922 54 6 0.000031852 -0.000015472 -0.000021531 55 1 -0.000016750 -0.000002517 0.000018765 56 6 0.000032736 -0.000013526 -0.000039652 57 1 -0.000006994 0.000005908 -0.000004214 58 1 -0.000011747 0.000010266 0.000018606 59 17 -0.000011509 -0.000087362 -0.000010670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809740 RMS 0.000144051 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 = 0.14357 NET REACTION COORDINATE UP TO THIS POINT = 11.38974 # 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 -5.189289 -0.658422 -0.475794 2 6 0 -1.938092 1.234090 0.032256 3 6 0 -1.899902 0.139755 0.808448 4 6 0 -1.794698 -1.227760 0.178228 5 6 0 -3.118851 -2.033042 0.193295 6 6 0 -4.128001 -1.453720 -0.756329 7 1 0 -1.879649 1.074457 -1.045815 8 1 0 -1.450534 -1.138807 -0.857109 9 1 0 -1.041761 -1.822482 0.708917 10 1 0 -2.880086 -3.062532 -0.105699 11 1 0 -3.503422 -2.081643 1.216545 12 1 0 -3.878914 -1.571841 -1.813740 13 6 0 -5.990674 -0.030077 -1.581462 14 1 0 -5.658154 -0.347769 -2.571966 15 1 0 -7.062179 -0.238085 -1.478827 16 1 0 -5.892558 1.059646 -1.531561 17 6 0 -5.622989 -0.286664 0.911984 18 1 0 -5.424355 0.777185 1.076153 19 1 0 -6.702430 -0.418702 1.040031 20 1 0 -5.102593 -0.835792 1.695795 21 6 0 -1.916295 0.150985 2.312076 22 1 0 -0.970282 -0.235228 2.707015 23 1 0 -2.070385 1.145438 2.729980 24 1 0 -2.703237 -0.495781 2.715358 25 6 0 -2.014008 2.674992 0.434532 26 1 0 -2.988120 3.082523 0.130420 27 1 0 -1.963831 2.791289 1.519865 28 6 0 -0.923608 3.532914 -0.240327 29 1 0 -1.049482 3.474731 -1.327072 30 1 0 -1.098817 4.579751 0.039195 31 6 0 1.313214 2.651951 -0.814408 32 1 0 0.911620 2.552422 -1.823935 33 6 0 0.488891 3.143921 0.123252 34 6 0 0.866243 3.361547 1.561743 35 1 0 0.274022 2.724765 2.228438 36 1 0 1.916790 3.153452 1.762652 37 1 0 0.667664 4.397532 1.858601 38 6 0 2.727777 2.182924 -0.659441 39 1 0 3.138260 2.453456 0.316756 40 7 0 -6.092379 -3.685066 -0.660560 41 1 0 -5.504663 -4.439681 -1.017466 42 1 0 -6.376935 -3.905923 0.294124 43 1 0 -6.922230 -3.599052 -1.247280 44 1 0 -5.535130 -2.755191 -0.669890 45 1 0 3.351527 2.683179 -1.409780 46 6 0 2.838096 0.656042 -0.840920 47 1 0 2.185431 0.170478 -0.108718 48 1 0 2.448637 0.394389 -1.834803 49 6 0 4.239489 0.115894 -0.708284 50 6 0 5.213647 0.556785 -1.763754 51 1 0 5.489851 1.608451 -1.633834 52 1 0 6.133300 -0.027243 -1.769336 53 1 0 4.760665 0.470805 -2.756720 54 6 0 4.537627 -0.704524 0.312397 55 1 0 3.744019 -0.969273 1.008349 56 6 0 5.855989 -1.318916 0.610089 57 1 0 6.144172 -1.165958 1.650699 58 1 0 6.657900 -0.961147 -0.031571 59 17 0 5.803017 -3.124218 0.398576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744978 0.0872291 0.0724114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.2810684731 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000025 -0.000046 0.000021 Rot= 1.000000 0.000024 0.000006 -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) = -1298.96080857 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12188623D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000646552 -0.000427704 0.000029276 2 6 -0.000012533 -0.000037105 0.000026032 3 6 -0.000041819 0.000118907 -0.000067689 4 6 -0.000005116 0.000061389 0.000009269 5 6 -0.000004888 -0.000012769 0.000043358 6 6 -0.000595496 0.000312893 -0.000083499 7 1 0.000000263 -0.000002260 0.000003562 8 1 -0.000001459 0.000001485 0.000004885 9 1 -0.000006724 0.000007634 0.000001973 10 1 0.000005708 -0.000012116 0.000006756 11 1 -0.000010907 0.000001598 0.000029699 12 1 0.000046898 0.000006694 0.000035175 13 6 -0.000201446 -0.000102363 -0.000117407 14 1 -0.000038600 0.000051262 0.000082401 15 1 0.000134227 0.000064624 -0.000007331 16 1 0.000011442 -0.000069854 -0.000008328 17 6 0.000105320 -0.000151696 -0.000221167 18 1 0.000012605 0.000227146 0.000016663 19 1 -0.000407830 0.000060220 0.000082646 20 1 0.000134300 -0.000125535 0.000156302 21 6 0.000131491 0.000415139 -0.000222663 22 1 0.000311953 -0.000126349 0.000108180 23 1 -0.000048390 0.000011230 -0.000026458 24 1 -0.000394209 -0.000279637 0.000149903 25 6 0.000001940 0.000040972 0.000007817 26 1 -0.000000099 0.000005010 -0.000003173 27 1 0.000002494 -0.000000983 -0.000013740 28 6 0.000034291 0.000027566 0.000005460 29 1 0.000004426 -0.000005307 0.000020774 30 1 0.000005919 -0.000000360 -0.000008874 31 6 0.000016248 0.000023191 0.000017151 32 1 0.000001228 -0.000007261 0.000001807 33 6 0.000017861 0.000005306 0.000040014 34 6 0.000010551 -0.000063144 0.000001142 35 1 -0.000010395 0.000007235 0.000009268 36 1 -0.000003724 0.000025628 -0.000010768 37 1 -0.000010587 0.000016493 -0.000012939 38 6 0.000013936 0.000013947 0.000020677 39 1 0.000004321 0.000003982 -0.000006154 40 7 0.000549333 -0.000049672 0.000411010 41 1 -0.000497209 0.000416702 0.000204298 42 1 0.000014064 -0.000178593 -0.000330379 43 1 0.000011364 -0.000127994 -0.000058652 44 1 0.000006914 -0.000079371 -0.000266713 45 1 -0.000000553 -0.000002108 -0.000004416 46 6 0.000010034 0.000003607 0.000004910 47 1 -0.000000944 0.000002961 -0.000004071 48 1 0.000001103 -0.000002765 -0.000001107 49 6 -0.000003162 0.000025285 -0.000043325 50 6 -0.000220051 0.000028676 0.000056812 51 1 0.000038362 0.000172122 0.000048370 52 1 0.000306010 -0.000176134 -0.000006411 53 1 -0.000089259 -0.000046053 -0.000068733 54 6 0.000025522 -0.000007520 -0.000018508 55 1 0.000002047 0.000006643 -0.000002153 56 6 0.000010820 -0.000017731 -0.000026056 57 1 -0.000008503 -0.000002448 0.000007344 58 1 -0.000001710 0.000000402 0.000013769 59 17 -0.000013931 -0.000051123 -0.000015989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646552 RMS 0.000142887 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 = 0.14024 NET REACTION COORDINATE UP TO THIS POINT = 11.52998 # 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 -5.190463 -0.660923 -0.475938 2 6 0 -1.939137 1.237323 0.031875 3 6 0 -1.901929 0.143263 0.808255 4 6 0 -1.796337 -1.224529 0.178714 5 6 0 -3.119587 -2.031450 0.194405 6 6 0 -4.129267 -1.454226 -0.756632 7 1 0 -1.879952 1.077520 -1.046117 8 1 0 -1.452484 -1.135774 -0.856728 9 1 0 -1.042658 -1.818073 0.709601 10 1 0 -2.879170 -3.061168 -0.102821 11 1 0 -3.504652 -2.078950 1.217645 12 1 0 -3.877511 -1.570679 -1.813514 13 6 0 -5.993336 -0.033927 -1.581786 14 1 0 -5.660789 -0.350578 -2.572222 15 1 0 -7.063959 -0.243341 -1.478739 16 1 0 -5.897106 1.055789 -1.532111 17 6 0 -5.626927 -0.289669 0.911319 18 1 0 -5.431479 0.775383 1.074508 19 1 0 -6.707366 -0.422762 1.038979 20 1 0 -5.105940 -0.836822 1.696810 21 6 0 -1.919730 0.155136 2.311874 22 1 0 -0.975075 -0.234918 2.709166 23 1 0 -2.072230 1.150283 2.728677 24 1 0 -2.711735 -0.489007 2.713989 25 6 0 -2.013792 2.678442 0.433894 26 1 0 -2.986933 3.087350 0.128496 27 1 0 -1.964655 2.794972 1.519217 28 6 0 -0.921461 3.534833 -0.239828 29 1 0 -1.046356 3.476959 -1.326619 30 1 0 -1.095270 4.581965 0.039498 31 6 0 1.314953 2.652681 -0.812861 32 1 0 0.913963 2.554226 -1.822699 33 6 0 0.490272 3.144145 0.124723 34 6 0 0.866782 3.360831 1.563360 35 1 0 0.273334 2.724710 2.229544 36 1 0 1.917097 3.151947 1.764861 37 1 0 0.668986 4.396954 1.859995 38 6 0 2.729410 2.183442 -0.657886 39 1 0 3.139755 2.452924 0.318689 40 7 0 -6.086474 -3.689035 -0.659493 41 1 0 -5.497377 -4.444984 -1.007421 42 1 0 -6.381365 -3.907247 0.292286 43 1 0 -6.911015 -3.608786 -1.255898 44 1 0 -5.530567 -2.758768 -0.671437 45 1 0 3.353158 2.684709 -1.407535 46 6 0 2.839935 0.656784 -0.841286 47 1 0 2.187057 0.170309 -0.109930 48 1 0 2.450763 0.396398 -1.835607 49 6 0 4.241283 0.116178 -0.708744 50 6 0 5.214809 0.556023 -1.765039 51 1 0 5.475751 1.613412 -1.648417 52 1 0 6.142770 -0.015290 -1.758490 53 1 0 4.767424 0.449925 -2.759028 54 6 0 4.538863 -0.704871 0.311632 55 1 0 3.744842 -0.969190 1.007283 56 6 0 5.856429 -1.320813 0.609810 57 1 0 6.143872 -1.168892 1.650716 58 1 0 6.659281 -0.963661 -0.030881 59 17 0 5.802004 -3.125917 0.397368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742672 0.0872112 0.0723836 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.0532279007 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000002 -0.000010 0.000016 Rot= 1.000000 0.000037 0.000012 -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) = -1298.96081244 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12310970D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772703 0.000352546 -0.000002763 2 6 0.000014471 0.000146524 -0.000054825 3 6 -0.000012196 -0.000032800 0.000064772 4 6 -0.000028654 0.000031932 0.000002520 5 6 -0.000016927 0.000028176 0.000002361 6 6 0.000707400 -0.000322599 0.000147390 7 1 -0.000014039 -0.000004013 -0.000006596 8 1 0.000010125 -0.000008670 -0.000009054 9 1 0.000009815 -0.000022104 -0.000001397 10 1 -0.000029428 0.000047374 -0.000001487 11 1 0.000017051 -0.000016872 -0.000063734 12 1 -0.000070384 -0.000026236 -0.000026412 13 6 0.000110819 -0.000001755 0.000093937 14 1 0.000053501 -0.000069430 -0.000109131 15 1 -0.000194175 -0.000045383 0.000025111 16 1 0.000042729 0.000058608 0.000026033 17 6 -0.000211123 -0.000029883 0.000105184 18 1 0.000070806 -0.000057155 -0.000000261 19 1 0.000286409 -0.000025768 -0.000092556 20 1 -0.000055112 0.000047333 -0.000090797 21 6 -0.000296696 -0.000375243 0.000251117 22 1 -0.000322070 0.000135337 -0.000126716 23 1 0.000068882 -0.000001017 0.000029062 24 1 0.000459521 0.000264410 -0.000144618 25 6 0.000015984 0.000049475 -0.000033041 26 1 0.000003549 -0.000018853 0.000009758 27 1 -0.000008135 -0.000011542 0.000005433 28 6 0.000023189 0.000026812 0.000012583 29 1 -0.000015046 -0.000009662 -0.000031695 30 1 -0.000019489 -0.000008300 0.000004130 31 6 0.000034200 0.000006965 0.000012775 32 1 -0.000016527 -0.000008642 -0.000015427 33 6 0.000010698 0.000000098 -0.000052760 34 6 0.000067975 -0.000040549 0.000046968 35 1 0.000003069 -0.000016557 0.000020340 36 1 -0.000036541 0.000001134 0.000002807 37 1 -0.000016709 0.000065544 0.000028955 38 6 0.000037499 0.000008361 0.000038751 39 1 -0.000013259 -0.000006038 -0.000012616 40 7 -0.001003629 0.000097877 -0.000533641 41 1 0.000432023 -0.000343565 -0.000063654 42 1 0.000103202 0.000095492 0.000047414 43 1 0.000449837 0.000045110 0.000426669 44 1 0.000054969 0.000050132 0.000127021 45 1 -0.000007178 0.000003543 0.000004311 46 6 0.000041893 0.000006040 -0.000017039 47 1 -0.000014621 -0.000007062 0.000005365 48 1 -0.000001319 -0.000002548 -0.000003277 49 6 0.000022873 0.000024790 -0.000046634 50 6 -0.000081254 0.000017594 -0.000088949 51 1 0.000000740 -0.000049063 0.000029878 52 1 0.000092882 -0.000038892 -0.000019814 53 1 0.000009604 0.000016436 0.000096649 54 6 0.000032716 0.000007544 -0.000004204 55 1 -0.000001967 0.000007914 0.000003585 56 6 -0.000014896 -0.000017386 -0.000008752 57 1 -0.000000015 0.000016310 0.000041783 58 1 0.000020830 0.000022637 -0.000014962 59 17 -0.000035169 -0.000064466 -0.000035849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003629 RMS 0.000159769 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 = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 11.67126 # 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 -5.193760 -0.662907 -0.476956 2 6 0 -1.939263 1.240397 0.031616 3 6 0 -1.904404 0.146494 0.808579 4 6 0 -1.796925 -1.221427 0.179658 5 6 0 -3.119284 -2.029546 0.194553 6 6 0 -4.128646 -1.453224 -0.756520 7 1 0 -1.878202 1.080132 -1.046222 8 1 0 -1.452226 -1.132707 -0.855521 9 1 0 -1.043096 -1.814070 0.711369 10 1 0 -2.877888 -3.058701 -0.103295 11 1 0 -3.504655 -2.078126 1.217432 12 1 0 -3.877355 -1.569970 -1.813542 13 6 0 -5.996682 -0.037909 -1.583482 14 1 0 -5.661264 -0.353761 -2.573616 15 1 0 -7.067323 -0.251055 -1.482247 16 1 0 -5.903546 1.052103 -1.532962 17 6 0 -5.631456 -0.293189 0.910160 18 1 0 -5.435911 0.771451 1.074842 19 1 0 -6.711166 -0.427604 1.035953 20 1 0 -5.110981 -0.841060 1.695065 21 6 0 -1.924959 0.158794 2.312199 22 1 0 -0.980844 -0.228971 2.709937 23 1 0 -2.078079 1.153945 2.728853 24 1 0 -2.714348 -0.485918 2.713952 25 6 0 -2.013450 2.681686 0.432828 26 1 0 -2.985814 3.091180 0.125874 27 1 0 -1.965783 2.798684 1.518161 28 6 0 -0.919429 3.536611 -0.239986 29 1 0 -1.043369 3.478509 -1.326899 30 1 0 -1.092475 4.583955 0.038854 31 6 0 1.317092 2.653245 -0.810865 32 1 0 0.917202 2.555913 -1.821261 33 6 0 0.491568 3.144562 0.126040 34 6 0 0.866240 3.359395 1.565605 35 1 0 0.274286 2.719561 2.230247 36 1 0 1.917076 3.153381 1.767244 37 1 0 0.664685 4.394500 1.864662 38 6 0 2.731233 2.183328 -0.654716 39 1 0 3.139593 2.449292 0.323578 40 7 0 -6.082288 -3.692303 -0.656650 41 1 0 -5.486992 -4.449814 -0.995704 42 1 0 -6.377173 -3.904564 0.296225 43 1 0 -6.904540 -3.618349 -1.254319 44 1 0 -5.528858 -2.760087 -0.670888 45 1 0 3.356213 2.687403 -1.401308 46 6 0 2.842343 0.657284 -0.843132 47 1 0 2.188339 0.168374 -0.114473 48 1 0 2.454657 0.400257 -1.838869 49 6 0 4.243461 0.115945 -0.709969 50 6 0 5.217067 0.554062 -1.766766 51 1 0 5.468573 1.614786 -1.658603 52 1 0 6.150195 -0.009261 -1.752190 53 1 0 4.773495 0.435270 -2.761150 54 6 0 4.540086 -0.704675 0.311090 55 1 0 3.745398 -0.967817 1.006501 56 6 0 5.856720 -1.322056 0.610436 57 1 0 6.142520 -1.171781 1.652043 58 1 0 6.660908 -0.964771 -0.028461 59 17 0 5.801177 -3.126944 0.395607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2741046 0.0871811 0.0723543 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.8100509954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000052 -0.000071 0.000100 Rot= 1.000000 0.000044 0.000011 -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) = -1298.96081513 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12298323D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459757 -0.000329973 -0.000051806 2 6 -0.000020871 -0.000039332 0.000032002 3 6 -0.000036161 0.000118163 -0.000038804 4 6 0.000002573 0.000048594 0.000018847 5 6 0.000079444 0.000066637 0.000017705 6 6 -0.000587434 0.000224013 -0.000029555 7 1 0.000010319 -0.000011834 0.000012802 8 1 -0.000002308 -0.000008872 0.000003345 9 1 0.000013177 -0.000012632 0.000006424 10 1 0.000024118 -0.000056543 -0.000014677 11 1 -0.000023136 0.000009042 0.000063869 12 1 0.000029446 0.000022251 0.000035947 13 6 -0.000146309 -0.000166760 -0.000120303 14 1 -0.000058929 0.000061878 0.000092036 15 1 0.000153123 0.000069416 -0.000016838 16 1 -0.000004178 0.000011212 -0.000021498 17 6 0.000079393 -0.000032149 -0.000124646 18 1 -0.000004457 0.000056019 0.000016308 19 1 -0.000194801 0.000031066 0.000056594 20 1 0.000050830 -0.000067574 0.000079324 21 6 0.000118106 0.000466395 -0.000256770 22 1 0.000352132 -0.000149888 0.000137658 23 1 -0.000055907 -0.000004914 -0.000030417 24 1 -0.000399667 -0.000280168 0.000138488 25 6 0.000009959 0.000038449 -0.000015430 26 1 -0.000006846 -0.000001884 -0.000001654 27 1 0.000008899 -0.000004827 0.000013693 28 6 0.000013396 0.000011276 -0.000006312 29 1 -0.000007179 -0.000003002 -0.000017512 30 1 -0.000007014 0.000020733 0.000006711 31 6 0.000045112 -0.000012963 0.000010589 32 1 -0.000000202 -0.000003162 -0.000016040 33 6 -0.000030757 0.000008303 0.000069230 34 6 -0.000122989 0.000017103 0.000177502 35 1 0.000126337 0.000131357 -0.000152168 36 1 -0.000025833 0.000018842 0.000024353 37 1 0.000046687 -0.000172732 -0.000054116 38 6 -0.000004856 -0.000012680 0.000058296 39 1 0.000001073 0.000014887 0.000018291 40 7 0.001407079 -0.000769221 0.000214254 41 1 -0.000631131 0.000815655 0.000087474 42 1 -0.000210209 0.000027797 0.000199621 43 1 -0.000495134 -0.000042980 -0.000423355 44 1 -0.000026519 -0.000080805 -0.000081745 45 1 0.000042790 0.000015215 -0.000039607 46 6 0.000037720 0.000015299 -0.000049435 47 1 -0.000032933 -0.000013890 0.000027792 48 1 0.000000972 -0.000015876 -0.000015803 49 6 0.000033511 0.000001739 -0.000008576 50 6 0.000090537 0.000022824 -0.000078212 51 1 -0.000005558 -0.000161462 -0.000012343 52 1 -0.000134073 0.000068194 -0.000026656 53 1 0.000058172 0.000043293 0.000127301 54 6 -0.000004231 0.000010809 -0.000001550 55 1 0.000016115 0.000007848 -0.000016615 56 6 -0.000029177 -0.000013624 0.000014269 57 1 0.000005364 0.000015638 0.000027067 58 1 0.000027550 0.000016821 -0.000026745 59 17 -0.000034890 -0.000037020 -0.000038605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407079 RMS 0.000186483 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 = 0.13956 NET REACTION COORDINATE UP TO THIS POINT = 11.81082 # 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 -5.195763 -0.664847 -0.477103 2 6 0 -1.939276 1.243577 0.031187 3 6 0 -1.905741 0.150296 0.808839 4 6 0 -1.797686 -1.218014 0.180840 5 6 0 -3.119362 -2.027233 0.195823 6 6 0 -4.130120 -1.453206 -0.755969 7 1 0 -1.876436 1.082517 -1.046408 8 1 0 -1.452607 -1.129827 -0.854238 9 1 0 -1.043675 -1.809890 0.713255 10 1 0 -2.876461 -3.056439 -0.101202 11 1 0 -3.504925 -2.075558 1.218797 12 1 0 -3.877260 -1.569111 -1.812636 13 6 0 -5.999490 -0.041276 -1.584154 14 1 0 -5.663543 -0.355957 -2.574053 15 1 0 -7.069349 -0.256059 -1.483458 16 1 0 -5.908713 1.048949 -1.533742 17 6 0 -5.635099 -0.295806 0.909756 18 1 0 -5.439516 0.768452 1.075781 19 1 0 -6.715274 -0.429434 1.034392 20 1 0 -5.116219 -0.844732 1.695035 21 6 0 -1.929325 0.163556 2.312437 22 1 0 -0.986608 -0.226549 2.714106 23 1 0 -2.083105 1.158909 2.727529 24 1 0 -2.723088 -0.479714 2.712196 25 6 0 -2.012971 2.685177 0.431342 26 1 0 -2.984519 3.095313 0.122671 27 1 0 -1.966674 2.802893 1.516676 28 6 0 -0.917160 3.538562 -0.240525 29 1 0 -1.039864 3.480281 -1.327588 30 1 0 -1.089205 4.586259 0.037792 31 6 0 1.319686 2.654015 -0.808760 32 1 0 0.921639 2.558321 -1.820090 33 6 0 0.492929 3.144850 0.127354 34 6 0 0.865403 3.358295 1.567674 35 1 0 0.272585 2.718165 2.230410 36 1 0 1.915825 3.152610 1.771216 37 1 0 0.663333 4.392769 1.866949 38 6 0 2.733179 2.182810 -0.650514 39 1 0 3.138366 2.443357 0.330578 40 7 0 -6.076411 -3.698626 -0.655435 41 1 0 -5.477816 -4.452454 -0.989519 42 1 0 -6.381121 -3.907894 0.295888 43 1 0 -6.894543 -3.630472 -1.262806 44 1 0 -5.526857 -2.764557 -0.669608 45 1 0 3.361088 2.690431 -1.392311 46 6 0 2.844284 0.657608 -0.846207 47 1 0 2.188087 0.165301 -0.121810 48 1 0 2.459415 0.405611 -1.844312 49 6 0 4.244910 0.115332 -0.711649 50 6 0 5.219731 0.552266 -1.767818 51 1 0 5.472007 1.612533 -1.660030 52 1 0 6.152417 -0.011555 -1.752554 53 1 0 4.777019 0.433313 -2.762139 54 6 0 4.540205 -0.704954 0.310058 55 1 0 3.744737 -0.967444 1.004772 56 6 0 5.856145 -1.323150 0.610682 57 1 0 6.140546 -1.174067 1.652865 58 1 0 6.661444 -0.965665 -0.026763 59 17 0 5.799883 -3.127846 0.393933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2738843 0.0871650 0.0723299 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.5746265031 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000007 -0.000050 0.000053 Rot= 1.000000 0.000020 0.000019 -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) = -1298.96081813 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12194519D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393704 0.000175015 0.000035616 2 6 0.000023212 0.000093031 -0.000033281 3 6 -0.000013123 -0.000063384 0.000072771 4 6 -0.000010265 0.000038872 0.000015263 5 6 -0.000088495 -0.000007756 0.000006363 6 6 0.000451550 -0.000222500 -0.000000769 7 1 -0.000012681 -0.000001259 -0.000003243 8 1 0.000001526 -0.000003657 -0.000011422 9 1 -0.000009881 -0.000005925 -0.000009844 10 1 -0.000018969 0.000022179 0.000013565 11 1 0.000014198 -0.000006128 -0.000028476 12 1 -0.000014572 -0.000017723 -0.000027583 13 6 0.000037718 0.000025361 0.000101954 14 1 0.000070261 -0.000058280 -0.000111203 15 1 -0.000145247 -0.000034042 0.000039299 16 1 0.000040870 0.000012534 0.000018776 17 6 -0.000114915 -0.000131645 -0.000063946 18 1 0.000068045 0.000157365 0.000006099 19 1 -0.000045702 0.000001341 -0.000012971 20 1 0.000065131 -0.000045889 0.000061798 21 6 -0.000261746 -0.000481683 0.000149663 22 1 -0.000267783 0.000128774 -0.000144735 23 1 0.000050491 0.000185355 0.000097058 24 1 0.000397597 0.000230661 -0.000148653 25 6 0.000007569 0.000048701 -0.000031999 26 1 -0.000002545 -0.000005801 0.000007057 27 1 0.000001323 -0.000004999 0.000000027 28 6 0.000029413 0.000027188 -0.000002403 29 1 -0.000006019 -0.000005129 -0.000003165 30 1 -0.000006683 -0.000005859 0.000001696 31 6 0.000040986 -0.000007993 0.000025648 32 1 0.000002787 -0.000004647 0.000014177 33 6 0.000017799 0.000018661 -0.000004893 34 6 0.000003094 -0.000012137 -0.000050166 35 1 -0.000044088 -0.000060085 0.000056156 36 1 0.000045031 -0.000027637 -0.000009786 37 1 -0.000020482 0.000098392 0.000035035 38 6 0.000017239 -0.000031272 0.000082048 39 1 -0.000007832 0.000021829 -0.000011142 40 7 -0.001648395 0.000778358 -0.000203746 41 1 0.000737557 -0.000858435 -0.000020457 42 1 0.000267476 -0.000054397 -0.000497010 43 1 0.000697825 0.000099341 0.000704646 44 1 0.000006554 0.000007814 0.000006958 45 1 0.000020363 -0.000002616 -0.000042824 46 6 0.000043541 0.000035520 -0.000069180 47 1 -0.000031572 0.000003186 0.000037079 48 1 -0.000005382 -0.000019533 0.000001989 49 6 0.000056215 -0.000018450 -0.000006635 50 6 0.000104168 -0.000064999 0.000074658 51 1 0.000014712 0.000043461 0.000011129 52 1 -0.000075834 0.000005908 0.000015127 53 1 -0.000050290 0.000023813 -0.000094700 54 6 -0.000007023 0.000007083 -0.000022750 55 1 -0.000004434 -0.000002587 -0.000002161 56 6 -0.000013286 -0.000011515 0.000015310 57 1 0.000002442 0.000013338 0.000008203 58 1 0.000007357 0.000009637 -0.000015298 59 17 -0.000023100 -0.000034757 -0.000030726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648395 RMS 0.000204292 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 = 0.14185 NET REACTION COORDINATE UP TO THIS POINT = 11.95268 # 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 -5.198095 -0.667213 -0.476504 2 6 0 -1.939087 1.246254 0.030634 3 6 0 -1.908138 0.153198 0.809039 4 6 0 -1.798910 -1.215535 0.182238 5 6 0 -3.119900 -2.025898 0.198138 6 6 0 -4.129976 -1.453488 -0.754769 7 1 0 -1.874387 1.084671 -1.046788 8 1 0 -1.454051 -1.127785 -0.852973 9 1 0 -1.044234 -1.806013 0.715183 10 1 0 -2.876026 -3.055463 -0.096886 11 1 0 -3.505759 -2.072624 1.221092 12 1 0 -3.875949 -1.568760 -1.811211 13 6 0 -6.001954 -0.045102 -1.584124 14 1 0 -5.664251 -0.359585 -2.573795 15 1 0 -7.071797 -0.262664 -1.484113 16 1 0 -5.913229 1.045284 -1.533700 17 6 0 -5.639377 -0.298581 0.909907 18 1 0 -5.445517 0.766557 1.075361 19 1 0 -6.719804 -0.433791 1.033330 20 1 0 -5.120282 -0.846396 1.696307 21 6 0 -1.934164 0.167891 2.312465 22 1 0 -0.992531 -0.222240 2.714487 23 1 0 -2.085446 1.165131 2.726559 24 1 0 -2.727840 -0.473379 2.712391 25 6 0 -2.012181 2.688303 0.429578 26 1 0 -2.982777 3.099220 0.118937 27 1 0 -1.967576 2.807120 1.514828 28 6 0 -0.914659 3.540433 -0.241232 29 1 0 -1.036024 3.482218 -1.328438 30 1 0 -1.085882 4.588363 0.036728 31 6 0 1.322589 2.655191 -0.807112 32 1 0 0.926411 2.561202 -1.819282 33 6 0 0.494644 3.145538 0.128215 34 6 0 0.865032 3.357069 1.569380 35 1 0 0.269869 2.716999 2.230356 36 1 0 1.914707 3.149015 1.774665 37 1 0 0.664302 4.391675 1.869844 38 6 0 2.735332 2.182405 -0.646841 39 1 0 3.137491 2.437751 0.336902 40 7 0 -6.072970 -3.702241 -0.656766 41 1 0 -5.465601 -4.458957 -0.980711 42 1 0 -6.379476 -3.910559 0.292504 43 1 0 -6.886912 -3.637299 -1.265995 44 1 0 -5.524666 -2.767551 -0.669492 45 1 0 3.366543 2.692846 -1.384012 46 6 0 2.845666 0.658039 -0.849147 47 1 0 2.187065 0.162928 -0.128797 48 1 0 2.463488 0.410949 -1.849527 49 6 0 4.245651 0.114634 -0.713438 50 6 0 5.222363 0.551519 -1.768103 51 1 0 5.490094 1.606771 -1.648566 52 1 0 6.147050 -0.025651 -1.763136 53 1 0 4.774599 0.450625 -2.762005 54 6 0 4.539673 -0.705969 0.308346 55 1 0 3.743445 -0.968815 1.002025 56 6 0 5.855481 -1.323921 0.609890 57 1 0 6.139161 -1.174798 1.652242 58 1 0 6.661034 -0.966156 -0.027070 59 17 0 5.799638 -3.128545 0.393011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2737081 0.0871411 0.0723018 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3585530722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000075 -0.000032 0.000072 Rot= 1.000000 0.000013 0.000011 -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) = -1298.96081405 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12056375D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160823 -0.000129770 -0.000056161 2 6 -0.000001346 -0.000028218 0.000015852 3 6 -0.000057265 0.000201600 -0.000100888 4 6 -0.000023993 0.000055279 0.000032656 5 6 0.000091710 0.000028931 0.000100853 6 6 -0.000282043 0.000115527 0.000143345 7 1 0.000003009 -0.000023596 0.000011519 8 1 0.000005284 -0.000021792 0.000006097 9 1 0.000014023 -0.000032194 -0.000002824 10 1 -0.000021416 0.000022986 -0.000017905 11 1 0.000006833 -0.000019622 -0.000057324 12 1 -0.000023133 -0.000012844 -0.000019494 13 6 -0.000151323 -0.000170207 -0.000053916 14 1 -0.000019813 0.000027099 0.000032745 15 1 0.000136634 0.000083366 -0.000024476 16 1 -0.000002256 0.000005299 0.000008977 17 6 -0.000109345 -0.000017901 0.000077452 18 1 0.000008187 -0.000132868 -0.000003177 19 1 0.000162147 0.000023855 -0.000009767 20 1 -0.000058645 0.000073017 -0.000110580 21 6 0.000030512 0.000689891 0.000027711 22 1 0.000174519 -0.000111072 0.000099352 23 1 -0.000010194 -0.000450270 -0.000150402 24 1 -0.000174670 -0.000110837 0.000082606 25 6 0.000010316 0.000068137 -0.000070426 26 1 -0.000007680 -0.000036203 0.000011241 27 1 0.000000111 -0.000024248 0.000019170 28 6 0.000048285 0.000038678 -0.000019893 29 1 -0.000026113 -0.000014054 -0.000008273 30 1 -0.000028331 -0.000007865 0.000007315 31 6 0.000087867 0.000024227 0.000042309 32 1 -0.000024812 -0.000014385 -0.000012185 33 6 0.000037246 0.000015073 0.000046244 34 6 -0.000039544 -0.000047849 0.000078211 35 1 0.000006783 0.000019134 0.000002882 36 1 0.000010284 0.000009578 -0.000025256 37 1 -0.000004863 -0.000023635 -0.000037257 38 6 0.000051010 -0.000018362 0.000130295 39 1 -0.000009993 0.000026804 -0.000048691 40 7 0.002848048 -0.001769746 -0.000206045 41 1 -0.001638163 0.001772402 0.000211364 42 1 -0.000464600 0.000031925 0.000840084 43 1 -0.000657205 -0.000170786 -0.000777625 44 1 -0.000044559 0.000107891 -0.000093957 45 1 -0.000020116 -0.000020574 -0.000047923 46 6 0.000035447 0.000030432 -0.000093778 47 1 -0.000004310 0.000018094 0.000041106 48 1 -0.000016096 -0.000030376 0.000034486 49 6 0.000052718 -0.000030741 -0.000024164 50 6 0.000138863 -0.000077058 0.000105775 51 1 -0.000028502 0.000061934 0.000020529 52 1 -0.000064399 0.000033223 0.000031551 53 1 -0.000053603 0.000017918 -0.000131236 54 6 -0.000034687 -0.000014257 -0.000046782 55 1 -0.000004100 -0.000000193 0.000015257 56 6 -0.000033725 -0.000013261 -0.000002633 57 1 0.000013301 0.000022570 0.000019982 58 1 0.000022369 0.000019761 -0.000017278 59 17 -0.000015484 -0.000069847 -0.000026648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848048 RMS 0.000340818 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 = 0.14276 NET REACTION COORDINATE UP TO THIS POINT = 12.09543 # 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 -5.199025 -0.667826 -0.476863 2 6 0 -1.938844 1.247101 0.029988 3 6 0 -1.908402 0.154678 0.808932 4 6 0 -1.799170 -1.214509 0.182983 5 6 0 -3.119967 -2.024992 0.198800 6 6 0 -4.130622 -1.453415 -0.754293 7 1 0 -1.873179 1.084850 -1.047257 8 1 0 -1.453895 -1.127523 -0.852099 9 1 0 -1.044731 -1.804761 0.716580 10 1 0 -2.876222 -3.054398 -0.096256 11 1 0 -3.506060 -2.071964 1.221487 12 1 0 -3.876476 -1.569116 -1.810850 13 6 0 -6.003287 -0.046913 -1.584949 14 1 0 -5.664080 -0.360794 -2.574387 15 1 0 -7.072777 -0.265287 -1.486096 16 1 0 -5.915910 1.043576 -1.533878 17 6 0 -5.641013 -0.299784 0.909433 18 1 0 -5.447182 0.764739 1.076083 19 1 0 -6.720941 -0.435511 1.031931 20 1 0 -5.122698 -0.848293 1.695250 21 6 0 -1.935326 0.170329 2.312464 22 1 0 -0.993810 -0.217960 2.716624 23 1 0 -2.091045 1.165413 2.725567 24 1 0 -2.728846 -0.472008 2.711780 25 6 0 -2.012070 2.689311 0.428244 26 1 0 -2.982225 3.100030 0.116162 27 1 0 -1.968780 2.808511 1.513508 28 6 0 -0.913726 3.541122 -0.241644 29 1 0 -1.034374 3.483082 -1.328939 30 1 0 -1.084890 4.589053 0.036309 31 6 0 1.323836 2.655976 -0.806475 32 1 0 0.928394 2.563131 -1.819072 33 6 0 0.495237 3.145644 0.128680 34 6 0 0.864488 3.355498 1.570410 35 1 0 0.268485 2.714737 2.230378 36 1 0 1.914032 3.146597 1.775832 37 1 0 0.663876 4.389942 1.871895 38 6 0 2.736282 2.182302 -0.645712 39 1 0 3.137803 2.436197 0.338601 40 7 0 -6.068914 -3.703865 -0.654527 41 1 0 -5.470324 -4.456988 -0.982155 42 1 0 -6.384592 -3.910004 0.295461 43 1 0 -6.881444 -3.639765 -1.271534 44 1 0 -5.522139 -2.767362 -0.668601 45 1 0 3.368676 2.692858 -1.381804 46 6 0 2.845687 0.658184 -0.849664 47 1 0 2.186565 0.162813 -0.130024 48 1 0 2.463710 0.412399 -1.850390 49 6 0 4.245268 0.113985 -0.714282 50 6 0 5.223620 0.552404 -1.767174 51 1 0 5.519265 1.598315 -1.623462 52 1 0 6.133902 -0.048840 -1.783545 53 1 0 4.765098 0.487406 -2.760071 54 6 0 4.538855 -0.706983 0.307302 55 1 0 3.742475 -0.970462 1.000628 56 6 0 5.855017 -1.324218 0.608675 57 1 0 6.139397 -1.174112 1.650695 58 1 0 6.659936 -0.966288 -0.029095 59 17 0 5.799390 -3.129008 0.392756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736697 0.0871402 0.0722972 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3354775986 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000052 0.000009 -0.000008 Rot= 1.000000 -0.000021 0.000008 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96079271 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11818881D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192495 0.000002876 0.000034282 2 6 0.000039637 0.000134369 -0.000087955 3 6 -0.000010615 -0.000033385 0.000094346 4 6 0.000006153 0.000057675 0.000066279 5 6 -0.000053904 0.000094786 0.000004751 6 6 0.000154338 -0.000073056 -0.000111152 7 1 -0.000025001 -0.000006641 -0.000006352 8 1 0.000020931 -0.000003135 -0.000024823 9 1 0.000000915 -0.000022391 -0.000010868 10 1 0.000033523 -0.000065138 -0.000029355 11 1 -0.000005824 -0.000004228 0.000050248 12 1 -0.000018870 0.000001840 0.000084564 13 6 0.000109503 -0.000065910 -0.000072122 14 1 -0.000058465 0.000066857 0.000072434 15 1 -0.000016582 -0.000016149 0.000030795 16 1 0.000014227 0.000001684 -0.000043940 17 6 -0.000010315 -0.000125921 -0.000154142 18 1 0.000035396 0.000133203 0.000007891 19 1 -0.000182149 0.000036525 0.000036096 20 1 0.000107557 -0.000063958 0.000114721 21 6 -0.000265467 -0.000452211 -0.000270407 22 1 0.000165329 -0.000050464 0.000022953 23 1 0.000032107 0.000679390 0.000222940 24 1 -0.000007730 -0.000159016 -0.000014743 25 6 0.000027378 0.000058349 -0.000076414 26 1 -0.000033267 -0.000000928 0.000016058 27 1 0.000004303 -0.000023024 0.000016965 28 6 0.000058375 0.000023636 -0.000020320 29 1 -0.000020818 -0.000012187 -0.000008548 30 1 -0.000017762 0.000000400 0.000013281 31 6 0.000088867 0.000048251 0.000016793 32 1 -0.000019967 -0.000010684 0.000005759 33 6 0.000013857 -0.000005749 0.000037961 34 6 -0.000087694 -0.000105174 0.000132728 35 1 0.000099035 0.000113659 -0.000099280 36 1 -0.000035650 0.000042379 0.000013406 37 1 0.000024332 -0.000092057 -0.000051787 38 6 0.000037753 -0.000007375 0.000093026 39 1 0.000010240 0.000036192 -0.000012682 40 7 -0.004439376 0.002329818 0.000399029 41 1 0.002436493 -0.002445663 -0.000288543 42 1 0.000823806 0.000118178 -0.001657741 43 1 0.001135269 0.000261013 0.001412691 44 1 0.000087656 -0.000316895 0.000128031 45 1 -0.000008441 0.000003021 -0.000064246 46 6 0.000015664 0.000008393 -0.000049575 47 1 -0.000015157 -0.000005388 0.000061594 48 1 -0.000027559 -0.000036758 0.000014066 49 6 -0.000016343 -0.000031128 -0.000000493 50 6 0.000452372 0.000203536 -0.000200261 51 1 -0.000189384 -0.000564133 -0.000145972 52 1 -0.000522075 0.000419158 -0.000005294 53 1 0.000283180 0.000023662 0.000433846 54 6 -0.000062830 -0.000063701 -0.000045154 55 1 0.000026453 0.000016128 -0.000002333 56 6 -0.000043259 -0.000010818 -0.000091656 57 1 0.000008124 0.000003680 0.000027637 58 1 0.000018836 0.000007710 -0.000019789 59 17 0.000015387 -0.000053102 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439376 RMS 0.000515267 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 = 0.13926 NET REACTION COORDINATE UP TO THIS POINT = 12.23470 # 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 -5.198945 -0.668374 -0.476463 2 6 0 -1.938622 1.247401 0.029572 3 6 0 -1.908271 0.155283 0.809098 4 6 0 -1.798786 -1.214100 0.183727 5 6 0 -3.119563 -2.024858 0.199361 6 6 0 -4.130461 -1.453740 -0.753786 7 1 0 -1.873093 1.084473 -1.047570 8 1 0 -1.452853 -1.127628 -0.851227 9 1 0 -1.044673 -1.804283 0.717873 10 1 0 -2.874803 -3.054179 -0.095883 11 1 0 -3.505498 -2.072209 1.222160 12 1 0 -3.876385 -1.569657 -1.809993 13 6 0 -6.002933 -0.047420 -1.584656 14 1 0 -5.666093 -0.361867 -2.574048 15 1 0 -7.072232 -0.264838 -1.484393 16 1 0 -5.914872 1.043025 -1.535427 17 6 0 -5.641164 -0.300225 0.909666 18 1 0 -5.447637 0.764416 1.076218 19 1 0 -6.721511 -0.435331 1.032524 20 1 0 -5.122614 -0.848411 1.695761 21 6 0 -1.936509 0.170595 2.312624 22 1 0 -0.995645 -0.220914 2.718219 23 1 0 -2.088943 1.167873 2.725945 24 1 0 -2.732842 -0.470694 2.710326 25 6 0 -2.012070 2.689644 0.427410 26 1 0 -2.982260 3.100238 0.115033 27 1 0 -1.969272 2.808665 1.512736 28 6 0 -0.913304 3.541131 -0.242119 29 1 0 -1.033871 3.483047 -1.329425 30 1 0 -1.084411 4.589071 0.035880 31 6 0 1.324388 2.656238 -0.806706 32 1 0 0.928582 2.563580 -1.819154 33 6 0 0.495542 3.145267 0.128570 34 6 0 0.864398 3.355403 1.570156 35 1 0 0.267383 2.716667 2.230298 36 1 0 1.913562 3.146056 1.776496 37 1 0 0.664771 4.390092 1.869843 38 6 0 2.736950 2.182487 -0.646913 39 1 0 3.140406 2.438708 0.335989 40 7 0 -6.072029 -3.703956 -0.656313 41 1 0 -5.461440 -4.461110 -0.979441 42 1 0 -6.375952 -3.913816 0.291843 43 1 0 -6.885323 -3.638789 -1.264324 44 1 0 -5.523560 -2.769806 -0.667474 45 1 0 3.368170 2.690816 -1.385704 46 6 0 2.845150 0.657938 -0.848239 47 1 0 2.187464 0.164673 -0.125685 48 1 0 2.460465 0.409918 -1.847359 49 6 0 4.244591 0.113313 -0.714540 50 6 0 5.224085 0.554128 -1.765712 51 1 0 5.546097 1.589165 -1.597289 52 1 0 6.119453 -0.068780 -1.804197 53 1 0 4.756246 0.525975 -2.756506 54 6 0 4.538499 -0.707797 0.306761 55 1 0 3.742654 -0.971484 1.000619 56 6 0 5.855219 -1.324131 0.607107 57 1 0 6.141199 -1.172686 1.648542 58 1 0 6.658933 -0.966456 -0.032477 59 17 0 5.799751 -3.129109 0.393062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736617 0.0871343 0.0722898 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3048091605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000075 0.000010 0.000066 Rot= 1.000000 -0.000002 -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) = -1298.96076953 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11777432D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146397 0.000081574 -0.000010869 2 6 0.000008863 0.000025208 0.000017358 3 6 0.000015633 -0.000055294 0.000060829 4 6 -0.000011169 0.000017976 0.000009907 5 6 0.000022738 -0.000014156 -0.000008509 6 6 0.000176565 -0.000108430 0.000115924 7 1 0.000003207 0.000009980 -0.000004844 8 1 -0.000017852 -0.000003221 -0.000006817 9 1 0.000007367 -0.000003032 -0.000003923 10 1 -0.000028608 0.000020574 0.000007264 11 1 -0.000003277 -0.000003177 0.000006843 12 1 0.000027143 -0.000009917 -0.000120223 13 6 -0.000076398 0.000031258 0.000177139 14 1 0.000173366 -0.000142235 -0.000241211 15 1 -0.000205492 -0.000010238 0.000032055 16 1 0.000045409 0.000048182 0.000073568 17 6 -0.000174155 -0.000064212 -0.000005426 18 1 0.000076662 0.000115434 -0.000005470 19 1 0.000064470 -0.000023728 -0.000020149 20 1 0.000025471 -0.000030692 0.000046097 21 6 -0.000071106 0.000014753 0.000372539 22 1 -0.000448406 0.000186458 -0.000261565 23 1 0.000043710 -0.000400845 -0.000087695 24 1 0.000374064 0.000305312 -0.000077077 25 6 -0.000006010 0.000034242 -0.000047609 26 1 0.000020459 -0.000000860 0.000015716 27 1 0.000009368 0.000010892 0.000000244 28 6 0.000029684 0.000005839 -0.000002730 29 1 0.000001163 0.000001050 -0.000004052 30 1 0.000006262 0.000002009 -0.000000380 31 6 0.000035861 0.000038585 -0.000017836 32 1 -0.000009485 -0.000010515 -0.000019075 33 6 0.000027359 -0.000010313 -0.000079226 34 6 0.000070380 -0.000032673 -0.000069908 35 1 -0.000056399 -0.000110414 0.000081625 36 1 0.000042190 -0.000028896 -0.000004569 37 1 -0.000019954 0.000190182 0.000085804 38 6 0.000038080 0.000020323 -0.000098425 39 1 0.000009389 -0.000000461 0.000015709 40 7 0.005379267 -0.002964931 -0.000771971 41 1 -0.002794667 0.002973983 0.000357613 42 1 -0.001075144 -0.000105616 0.002039994 43 1 -0.001387145 -0.000247246 -0.001451412 44 1 -0.000099497 0.000318695 -0.000229278 45 1 0.000000867 0.000019196 0.000002771 46 6 -0.000074361 -0.000027820 0.000171795 47 1 0.000008929 -0.000010922 -0.000005860 48 1 0.000004177 0.000005759 -0.000012819 49 6 -0.000128232 -0.000025003 0.000038802 50 6 0.000453036 0.000527039 -0.000347911 51 1 -0.000243998 -0.000872496 -0.000315471 52 1 -0.000632838 0.000558315 -0.000013091 53 1 0.000483757 -0.000064975 0.000805146 54 6 -0.000062164 -0.000106428 -0.000023204 55 1 0.000031698 0.000011029 -0.000021605 56 6 0.000011431 -0.000006430 -0.000165161 57 1 0.000004481 0.000000007 0.000000478 58 1 0.000004524 0.000005070 0.000001903 59 17 0.000035723 -0.000083749 0.000018247 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379267 RMS 0.000625544 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 = 0.13438 NET REACTION COORDINATE UP TO THIS POINT = 12.36908 # 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 -5.199667 -0.668703 -0.476848 2 6 0 -1.938797 1.247787 0.029371 3 6 0 -1.909765 0.155518 0.808968 4 6 0 -1.799507 -1.213888 0.183832 5 6 0 -3.120022 -2.024902 0.199246 6 6 0 -4.130187 -1.453470 -0.754258 7 1 0 -1.872551 1.084944 -1.047797 8 1 0 -1.453340 -1.127431 -0.851044 9 1 0 -1.045216 -1.803567 0.718333 10 1 0 -2.875348 -3.054283 -0.095728 11 1 0 -3.506171 -2.072043 1.222062 12 1 0 -3.875414 -1.569217 -1.810592 13 6 0 -6.003499 -0.047770 -1.585074 14 1 0 -5.664978 -0.362986 -2.574478 15 1 0 -7.073342 -0.265586 -1.485001 16 1 0 -5.914848 1.042615 -1.535266 17 6 0 -5.641854 -0.300123 0.909328 18 1 0 -5.448227 0.765045 1.074366 19 1 0 -6.721919 -0.435897 1.032804 20 1 0 -5.122495 -0.847201 1.696044 21 6 0 -1.937042 0.171567 2.312305 22 1 0 -0.995422 -0.217796 2.713766 23 1 0 -2.088377 1.168676 2.726143 24 1 0 -2.729819 -0.469859 2.712591 25 6 0 -2.011874 2.690189 0.426987 26 1 0 -2.981860 3.101074 0.114409 27 1 0 -1.969180 2.809527 1.512254 28 6 0 -0.912821 3.541342 -0.242456 29 1 0 -1.033113 3.483005 -1.329783 30 1 0 -1.083760 4.589399 0.035121 31 6 0 1.324780 2.656764 -0.807029 32 1 0 0.928452 2.563784 -1.819237 33 6 0 0.495999 3.145600 0.128390 34 6 0 0.864778 3.355366 1.570201 35 1 0 0.267539 2.715997 2.230113 36 1 0 1.913946 3.145299 1.776304 37 1 0 0.665483 4.390375 1.870846 38 6 0 2.737458 2.182863 -0.648452 39 1 0 3.143570 2.442075 0.332633 40 7 0 -6.067050 -3.705591 -0.654103 41 1 0 -5.470440 -4.455651 -0.990894 42 1 0 -6.370390 -3.916023 0.298392 43 1 0 -6.887077 -3.641883 -1.260350 44 1 0 -5.522839 -2.767578 -0.669881 45 1 0 3.367363 2.688307 -1.390479 46 6 0 2.844053 0.657689 -0.845718 47 1 0 2.188146 0.166920 -0.119823 48 1 0 2.456485 0.406904 -1.843065 49 6 0 4.243363 0.112866 -0.713865 50 6 0 5.224190 0.556558 -1.763025 51 1 0 5.569628 1.580253 -1.573912 52 1 0 6.105551 -0.084226 -1.821521 53 1 0 4.749984 0.560607 -2.750683 54 6 0 4.537790 -0.709421 0.306230 55 1 0 3.742736 -0.974279 1.000345 56 6 0 5.855302 -1.324741 0.604659 57 1 0 6.143855 -1.171573 1.645174 58 1 0 6.657235 -0.967431 -0.037495 59 17 0 5.799529 -3.129935 0.393024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736192 0.0871484 0.0722909 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3392953953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000023 0.000089 -0.000023 Rot= 1.000000 -0.000015 -0.000002 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) = -1298.96076941 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11848119D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178214 -0.000167369 -0.000023368 2 6 -0.000030298 -0.000074858 0.000010349 3 6 -0.000061665 0.000249535 -0.000163445 4 6 -0.000007934 0.000022474 0.000041291 5 6 0.000057865 0.000013905 0.000074247 6 6 -0.000244338 0.000049974 0.000085388 7 1 0.000008447 -0.000000592 0.000029007 8 1 -0.000008562 0.000002832 -0.000001760 9 1 -0.000007122 -0.000010121 -0.000014860 10 1 -0.000031150 0.000017637 -0.000013296 11 1 -0.000011007 0.000004209 -0.000054759 12 1 -0.000048868 0.000041433 0.000045208 13 6 -0.000119055 -0.000230955 -0.000149801 14 1 -0.000111841 0.000082026 0.000151788 15 1 0.000188314 0.000092876 -0.000065391 16 1 -0.000020469 0.000032170 -0.000010090 17 6 0.000096629 -0.000024364 0.000057777 18 1 -0.000019050 -0.000070636 0.000015331 19 1 -0.000004190 0.000017007 -0.000026654 20 1 -0.000046406 0.000047707 -0.000108809 21 6 0.000095771 0.000757014 -0.000184542 22 1 0.000439662 -0.000221920 0.000303265 23 1 -0.000059738 -0.000306812 -0.000153768 24 1 -0.000390835 -0.000253483 0.000145368 25 6 0.000007126 0.000020724 -0.000037922 26 1 0.000009322 -0.000006056 0.000009555 27 1 0.000001201 -0.000005607 0.000023055 28 6 0.000031016 -0.000000078 -0.000032728 29 1 -0.000008788 0.000003735 -0.000003660 30 1 -0.000010397 0.000010665 0.000015581 31 6 0.000047717 0.000038964 -0.000051845 32 1 -0.000014286 0.000003628 -0.000026503 33 6 0.000036287 0.000016167 0.000023623 34 6 -0.000005721 0.000041840 0.000058687 35 1 0.000053960 0.000046103 -0.000046402 36 1 -0.000001674 0.000001696 -0.000006853 37 1 0.000023937 -0.000125200 -0.000030776 38 6 0.000050231 0.000047245 -0.000169805 39 1 -0.000033921 -0.000027590 0.000015951 40 7 -0.004253578 0.002622252 0.000604472 41 1 0.002662235 -0.002676696 -0.000530900 42 1 0.000647796 0.000030963 -0.001229909 43 1 0.000894516 0.000324161 0.001103010 44 1 0.000125364 -0.000353085 0.000068267 45 1 -0.000008667 0.000013634 0.000050704 46 6 -0.000095962 -0.000011849 0.000248747 47 1 -0.000009989 -0.000012559 -0.000041399 48 1 0.000031052 0.000028128 -0.000018005 49 6 -0.000116560 0.000010254 0.000053684 50 6 0.000368604 0.000566561 -0.000196002 51 1 -0.000245792 -0.000724325 -0.000317568 52 1 -0.000462672 0.000455982 0.000027672 53 1 0.000352468 -0.000143285 0.000633396 54 6 -0.000009565 -0.000105046 -0.000032129 55 1 -0.000026314 -0.000010423 0.000019438 56 6 0.000062142 -0.000013657 -0.000217435 57 1 -0.000008656 -0.000022211 -0.000010426 58 1 -0.000006865 -0.000017084 0.000020008 59 17 0.000072060 -0.000097644 0.000035942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253578 RMS 0.000522148 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 = 0.13169 NET REACTION COORDINATE UP TO THIS POINT = 12.50077 # 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 -5.199264 -0.669490 -0.476548 2 6 0 -1.938907 1.247901 0.028909 3 6 0 -1.908831 0.156303 0.808891 4 6 0 -1.799206 -1.213621 0.184461 5 6 0 -3.119674 -2.024956 0.200149 6 6 0 -4.130447 -1.454328 -0.753508 7 1 0 -1.873034 1.084594 -1.048149 8 1 0 -1.453379 -1.127712 -0.850566 9 1 0 -1.044892 -1.803193 0.718978 10 1 0 -2.874862 -3.054314 -0.094789 11 1 0 -3.506039 -2.072169 1.222814 12 1 0 -3.875438 -1.569490 -1.809662 13 6 0 -6.002920 -0.048801 -1.585292 14 1 0 -5.665699 -0.365135 -2.574392 15 1 0 -7.072495 -0.263151 -1.485274 16 1 0 -5.912219 1.041432 -1.536458 17 6 0 -5.641322 -0.300459 0.909438 18 1 0 -5.446715 0.764242 1.075057 19 1 0 -6.721474 -0.435093 1.032247 20 1 0 -5.122718 -0.848133 1.695664 21 6 0 -1.936509 0.173116 2.312445 22 1 0 -0.994397 -0.214041 2.717860 23 1 0 -2.094890 1.167650 2.724601 24 1 0 -2.729944 -0.470628 2.711687 25 6 0 -2.011811 2.690376 0.426238 26 1 0 -2.981680 3.101362 0.113492 27 1 0 -1.969120 2.809832 1.511512 28 6 0 -0.912664 3.541370 -0.243250 29 1 0 -1.033037 3.482950 -1.330575 30 1 0 -1.083695 4.589463 0.034231 31 6 0 1.324765 2.657722 -0.808792 32 1 0 0.927890 2.565182 -1.820931 33 6 0 0.496246 3.145681 0.127380 34 6 0 0.865558 3.354244 1.569345 35 1 0 0.270183 2.712690 2.228926 36 1 0 1.915335 3.145720 1.774043 37 1 0 0.664549 4.388389 1.871598 38 6 0 2.737352 2.183622 -0.650742 39 1 0 3.145115 2.446482 0.328663 40 7 0 -6.071280 -3.705126 -0.655759 41 1 0 -5.469689 -4.456850 -0.999589 42 1 0 -6.356266 -3.922571 0.297927 43 1 0 -6.898042 -3.637775 -1.246190 44 1 0 -5.524796 -2.769862 -0.671140 45 1 0 3.366453 2.685621 -1.395733 46 6 0 2.842467 0.657679 -0.841935 47 1 0 2.187955 0.169876 -0.112741 48 1 0 2.452640 0.403262 -1.837496 49 6 0 4.241867 0.113344 -0.711631 50 6 0 5.223297 0.561011 -1.758826 51 1 0 5.584516 1.575686 -1.555476 52 1 0 6.094539 -0.091095 -1.832304 53 1 0 4.744765 0.587490 -2.743229 54 6 0 4.537430 -0.711835 0.305672 55 1 0 3.743452 -0.980130 0.999612 56 6 0 5.856457 -1.325514 0.600517 57 1 0 6.149388 -1.169600 1.639463 58 1 0 6.655372 -0.969286 -0.046074 59 17 0 5.800699 -3.130942 0.393558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736104 0.0871443 0.0722799 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3774519355 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000015 0.000015 0.000008 Rot= 1.000000 -0.000008 -0.000007 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96077679 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11440785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328609 0.000111775 -0.000028392 2 6 0.000037409 0.000189084 -0.000099839 3 6 -0.000023549 -0.000221352 0.000171978 4 6 -0.000015833 0.000023673 0.000013267 5 6 -0.000025550 0.000057774 -0.000011831 6 6 0.000306355 -0.000145894 0.000063876 7 1 -0.000018446 0.000006844 -0.000012632 8 1 0.000012225 0.000003776 -0.000005907 9 1 0.000010907 -0.000011098 -0.000002573 10 1 0.000013308 0.000015208 0.000007457 11 1 0.000011101 0.000012327 0.000002313 12 1 -0.000012323 -0.000052492 -0.000072576 13 6 0.000365805 0.000090297 0.000025381 14 1 0.000014833 -0.000008029 -0.000036396 15 1 -0.000370750 -0.000152258 0.000084691 16 1 0.000036344 0.000085135 -0.000033231 17 6 -0.000029195 0.000021408 -0.000137044 18 1 0.000008586 0.000059621 -0.000006202 19 1 -0.000075221 -0.000008721 0.000036954 20 1 0.000045501 -0.000095609 0.000114217 21 6 -0.000357403 -0.001132740 -0.000140108 22 1 -0.000152624 0.000128681 -0.000109099 23 1 0.000072525 0.000977365 0.000356719 24 1 0.000340945 0.000080066 -0.000181856 25 6 0.000019675 0.000034211 -0.000024837 26 1 -0.000002233 -0.000004419 0.000012470 27 1 0.000008343 -0.000004542 0.000013025 28 6 0.000014211 0.000023407 -0.000005380 29 1 -0.000004586 0.000009175 0.000006059 30 1 0.000002851 0.000000931 0.000017242 31 6 -0.000023199 0.000063942 -0.000052572 32 1 0.000020157 0.000010489 0.000038835 33 6 0.000017708 0.000013850 -0.000019282 34 6 -0.000016829 -0.000028960 -0.000008442 35 1 0.000059020 0.000067101 -0.000084864 36 1 -0.000016193 0.000020122 0.000015084 37 1 0.000024921 -0.000095773 -0.000024696 38 6 0.000011129 0.000034404 -0.000123610 39 1 -0.000014533 -0.000015510 0.000036452 40 7 0.002993042 -0.001659372 -0.000041373 41 1 -0.001315433 0.001351296 0.000147511 42 1 -0.000495096 -0.000040168 0.001024101 43 1 -0.001075414 0.000017250 -0.001046933 44 1 -0.000049544 0.000293104 -0.000067544 45 1 0.000005313 0.000010413 0.000041941 46 6 -0.000085854 -0.000001929 0.000217235 47 1 0.000011045 0.000001253 -0.000054072 48 1 0.000029305 0.000021618 -0.000038713 49 6 -0.000078160 0.000009952 0.000068111 50 6 0.000107161 0.000331995 -0.000014493 51 1 -0.000150494 -0.000253350 -0.000195713 52 1 -0.000131286 0.000223367 0.000034392 53 1 0.000152354 -0.000149869 0.000234976 54 6 0.000018935 -0.000092862 -0.000036357 55 1 -0.000038359 0.000013446 0.000050016 56 6 0.000092196 -0.000027998 -0.000181881 57 1 -0.000018419 -0.000013863 -0.000030002 58 1 -0.000018074 -0.000005018 0.000068977 59 17 0.000079999 -0.000192535 0.000025170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993042 RMS 0.000361059 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 = 0.12853 NET REACTION COORDINATE UP TO THIS POINT = 12.62930 # 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 -5.199003 -0.668820 -0.477165 2 6 0 -1.939049 1.248471 0.028588 3 6 0 -1.910080 0.156782 0.808911 4 6 0 -1.799677 -1.213177 0.184833 5 6 0 -3.119961 -2.024688 0.199908 6 6 0 -4.130016 -1.453757 -0.754290 7 1 0 -1.872934 1.084913 -1.048442 8 1 0 -1.452999 -1.127432 -0.849907 9 1 0 -1.045505 -1.802355 0.720002 10 1 0 -2.874634 -3.054083 -0.094696 11 1 0 -3.506519 -2.071720 1.222568 12 1 0 -3.874673 -1.569361 -1.810423 13 6 0 -6.001727 -0.046734 -1.585441 14 1 0 -5.665531 -0.363267 -2.574685 15 1 0 -7.071801 -0.261071 -1.484558 16 1 0 -5.910010 1.043454 -1.536769 17 6 0 -5.641236 -0.300330 0.908984 18 1 0 -5.444775 0.763669 1.075664 19 1 0 -6.721603 -0.432913 1.031557 20 1 0 -5.124172 -0.849543 1.695254 21 6 0 -1.938040 0.173514 2.312400 22 1 0 -0.995461 -0.213088 2.716448 23 1 0 -2.093763 1.170109 2.725385 24 1 0 -2.730062 -0.470719 2.711869 25 6 0 -2.011990 2.690982 0.425727 26 1 0 -2.982069 3.101701 0.113267 27 1 0 -1.969046 2.810427 1.510982 28 6 0 -0.913163 3.542101 -0.244053 29 1 0 -1.034073 3.483879 -1.331345 30 1 0 -1.084131 4.590123 0.033753 31 6 0 1.324238 2.658853 -0.810546 32 1 0 0.927601 2.566677 -1.822788 33 6 0 0.495818 3.146242 0.125935 34 6 0 0.865512 3.353891 1.567888 35 1 0 0.272689 2.709604 2.227140 36 1 0 1.916144 3.148875 1.771559 37 1 0 0.661103 4.387032 1.871367 38 6 0 2.736592 2.184641 -0.651761 39 1 0 3.144594 2.450508 0.326725 40 7 0 -6.066471 -3.707767 -0.653161 41 1 0 -5.470598 -4.455067 -1.006409 42 1 0 -6.342218 -3.927692 0.303328 43 1 0 -6.900468 -3.643916 -1.237196 44 1 0 -5.525489 -2.768166 -0.672441 45 1 0 3.365444 2.684359 -1.398470 46 6 0 2.841351 0.658065 -0.838178 47 1 0 2.187597 0.172131 -0.107025 48 1 0 2.450656 0.400774 -1.832743 49 6 0 4.241182 0.114406 -0.708771 50 6 0 5.220856 0.566636 -1.755061 51 1 0 5.560499 1.589159 -1.564155 52 1 0 6.104110 -0.067638 -1.815070 53 1 0 4.749095 0.570773 -2.741708 54 6 0 4.537759 -0.714674 0.305047 55 1 0 3.744416 -0.985669 0.998596 56 6 0 5.857428 -1.328374 0.597492 57 1 0 6.152574 -1.171138 1.635717 58 1 0 6.655201 -0.973039 -0.051005 59 17 0 5.801162 -3.134080 0.393259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734554 0.0871707 0.0722778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.4104731549 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000007 0.000119 0.000021 Rot= 1.000000 0.000013 -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) = -1298.96080300 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12014035D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089512 0.000011469 -0.000008557 2 6 -0.000016311 -0.000045035 0.000046932 3 6 0.000003128 0.000058457 -0.000023673 4 6 0.000000117 0.000030625 0.000001743 5 6 0.000020841 -0.000002955 -0.000000885 6 6 0.000086345 -0.000150478 0.000123272 7 1 0.000011783 0.000007201 0.000009502 8 1 -0.000003105 0.000007057 -0.000021510 9 1 -0.000000257 -0.000018444 0.000001690 10 1 -0.000036998 0.000049447 -0.000005617 11 1 -0.000014499 0.000009341 -0.000049917 12 1 -0.000040317 0.000021699 0.000002493 13 6 -0.000137976 -0.000021925 0.000033678 14 1 0.000059092 -0.000047879 -0.000104337 15 1 -0.000040933 0.000024441 -0.000018395 16 1 0.000002664 0.000045506 0.000023657 17 6 0.000016372 -0.000088717 -0.000080365 18 1 0.000047930 0.000185118 0.000006835 19 1 -0.000111093 -0.000037708 -0.000024651 20 1 0.000052840 -0.000081523 0.000064733 21 6 -0.000012114 0.000233054 0.000055971 22 1 0.000023764 -0.000029378 0.000004608 23 1 -0.000026463 -0.000200123 -0.000080989 24 1 -0.000010121 0.000040877 0.000003193 25 6 -0.000002621 0.000016283 -0.000014625 26 1 0.000002766 0.000009356 0.000010358 27 1 0.000010031 0.000007923 0.000019913 28 6 -0.000012219 0.000015021 -0.000027571 29 1 0.000006754 0.000012242 0.000013052 30 1 0.000010669 -0.000000488 0.000012521 31 6 -0.000034279 0.000028952 -0.000036024 32 1 0.000010814 0.000009715 0.000038456 33 6 -0.000023901 0.000024863 -0.000021632 34 6 -0.000084860 0.000054739 0.000013019 35 1 0.000073019 0.000063181 -0.000094498 36 1 -0.000010578 -0.000000994 0.000028181 37 1 0.000041367 -0.000110487 0.000002855 38 6 0.000008675 0.000018818 -0.000102855 39 1 0.000017259 -0.000017342 0.000035513 40 7 -0.000578667 0.000735650 -0.000215481 41 1 0.000855908 -0.000577681 -0.000361496 42 1 -0.000258921 -0.000058812 0.000476763 43 1 0.000020030 0.000215964 0.000177288 44 1 0.000113673 -0.000328118 -0.000024129 45 1 -0.000033431 -0.000012077 0.000056761 46 6 -0.000028990 -0.000004165 0.000140985 47 1 0.000042260 0.000012631 -0.000056083 48 1 0.000009626 0.000029869 -0.000008916 49 6 -0.000058997 0.000001756 0.000042376 50 6 -0.000483094 -0.000105977 0.000324834 51 1 0.000188419 0.000822000 0.000124159 52 1 0.000680444 -0.000470992 0.000030960 53 1 -0.000331623 -0.000133212 -0.000547005 54 6 0.000068574 -0.000022526 -0.000039672 55 1 -0.000063714 -0.000006591 0.000070433 56 6 0.000090421 -0.000031080 -0.000036680 57 1 -0.000033645 -0.000040043 -0.000070361 58 1 -0.000052819 -0.000030377 0.000081142 59 17 0.000056471 -0.000128123 -0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855908 RMS 0.000172651 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 = 0.13738 NET REACTION COORDINATE UP TO THIS POINT = 12.76668 # 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 -5.198859 -0.669049 -0.476822 2 6 0 -1.939168 1.248539 0.028796 3 6 0 -1.909669 0.156963 0.808907 4 6 0 -1.799246 -1.212915 0.184734 5 6 0 -3.119285 -2.024753 0.200254 6 6 0 -4.130104 -1.454531 -0.753372 7 1 0 -1.872577 1.085276 -1.048239 8 1 0 -1.453158 -1.126971 -0.850238 9 1 0 -1.044910 -1.802192 0.719571 10 1 0 -2.874198 -3.053953 -0.094752 11 1 0 -3.505874 -2.072087 1.222770 12 1 0 -3.875600 -1.570043 -1.809625 13 6 0 -6.002060 -0.047311 -1.585502 14 1 0 -5.663743 -0.362998 -2.574994 15 1 0 -7.071685 -0.261173 -1.485950 16 1 0 -5.910786 1.042778 -1.535558 17 6 0 -5.641436 -0.300374 0.909121 18 1 0 -5.446023 0.764556 1.075548 19 1 0 -6.722057 -0.434568 1.030605 20 1 0 -5.123842 -0.849285 1.695609 21 6 0 -1.937466 0.174079 2.312370 22 1 0 -0.995282 -0.213300 2.716741 23 1 0 -2.095615 1.168474 2.724516 24 1 0 -2.730626 -0.469433 2.711879 25 6 0 -2.011979 2.691078 0.426116 26 1 0 -2.982291 3.101986 0.114547 27 1 0 -1.968201 2.810425 1.511394 28 6 0 -0.913506 3.542453 -0.244015 29 1 0 -1.034737 3.484783 -1.331269 30 1 0 -1.084400 4.590336 0.034417 31 6 0 1.323887 2.658905 -0.810642 32 1 0 0.927494 2.566573 -1.822884 33 6 0 0.495513 3.146645 0.125645 34 6 0 0.865262 3.354084 1.567652 35 1 0 0.272646 2.709291 2.226512 36 1 0 1.915848 3.149147 1.771597 37 1 0 0.660709 4.386979 1.871929 38 6 0 2.736178 2.184823 -0.651155 39 1 0 3.143258 2.449979 0.327981 40 7 0 -6.067842 -3.707059 -0.654268 41 1 0 -5.465139 -4.456829 -0.997823 42 1 0 -6.357701 -3.923776 0.299360 43 1 0 -6.892734 -3.638432 -1.246624 44 1 0 -5.521389 -2.772747 -0.668871 45 1 0 3.365201 2.685622 -1.396713 46 6 0 2.841882 0.658448 -0.838316 47 1 0 2.187841 0.171414 -0.108354 48 1 0 2.452224 0.401987 -1.833506 49 6 0 4.242004 0.115190 -0.708478 50 6 0 5.220131 0.567018 -1.756060 51 1 0 5.529530 1.606061 -1.588890 52 1 0 6.123123 -0.045253 -1.791249 53 1 0 4.755788 0.531002 -2.748257 54 6 0 4.538365 -0.714672 0.304845 55 1 0 3.744490 -0.985244 0.998156 56 6 0 5.857321 -1.329392 0.598688 57 1 0 6.149464 -1.174059 1.637889 58 1 0 6.657081 -0.973656 -0.046667 59 17 0 5.801581 -3.134786 0.392930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734086 0.0871647 0.0722718 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.3391688523 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000038 0.000008 0.000003 Rot= 1.000000 0.000017 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) = -1298.96080880 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12552887D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154955 0.000019182 -0.000000316 2 6 0.000051035 0.000196556 -0.000108331 3 6 -0.000006727 -0.000102212 0.000094706 4 6 0.000003001 0.000001259 -0.000008273 5 6 -0.000061188 0.000049514 -0.000010023 6 6 -0.000008708 0.000078065 -0.000060819 7 1 -0.000029718 -0.000004022 -0.000001083 8 1 0.000001344 -0.000005157 0.000016667 9 1 0.000021771 0.000004680 -0.000005650 10 1 0.000045880 -0.000031865 0.000016296 11 1 0.000018563 0.000005658 0.000051873 12 1 0.000043777 -0.000040791 -0.000062563 13 6 0.000661771 -0.000093764 -0.000183651 14 1 -0.000159336 0.000083557 0.000249391 15 1 -0.000402487 -0.000193827 0.000045314 16 1 0.000042546 0.000118880 -0.000044639 17 6 -0.000033451 0.000156588 0.000003482 18 1 -0.000066801 -0.000259174 -0.000029270 19 1 0.000091817 0.000050856 0.000068431 20 1 -0.000053344 0.000034138 -0.000031505 21 6 -0.000337733 -0.001145610 -0.000277385 22 1 -0.000037409 0.000098166 0.000037329 23 1 0.000081683 0.001077325 0.000387219 24 1 0.000233924 -0.000019314 -0.000141123 25 6 -0.000007881 0.000024472 0.000019904 26 1 0.000017246 -0.000013136 -0.000003399 27 1 0.000001065 -0.000005475 -0.000004663 28 6 -0.000026339 0.000044339 0.000015788 29 1 0.000002653 -0.000007341 -0.000003349 30 1 0.000001094 -0.000005158 -0.000006233 31 6 -0.000015479 0.000005067 0.000028168 32 1 -0.000003151 0.000003427 -0.000008164 33 6 -0.000009345 0.000028632 0.000041421 34 6 -0.000084905 0.000050461 0.000050301 35 1 0.000043726 0.000051154 -0.000062834 36 1 -0.000000644 0.000001003 -0.000006335 37 1 0.000024569 -0.000116129 -0.000040390 38 6 -0.000031731 0.000019575 0.000083716 39 1 0.000001073 0.000006464 -0.000010591 40 7 0.002241271 -0.001323149 0.001041687 41 1 -0.001056873 0.000595795 0.000166779 42 1 0.000084459 -0.000025101 0.000097446 43 1 -0.001250296 -0.000000957 -0.001324845 44 1 -0.000021941 0.000707329 0.000011373 45 1 -0.000000530 0.000000877 -0.000018931 46 6 0.000059127 0.000025847 -0.000067106 47 1 0.000000612 0.000003465 0.000011328 48 1 -0.000010267 -0.000007313 -0.000000624 49 6 0.000095990 0.000062922 0.000020325 50 6 0.000549523 0.000234494 -0.000582181 51 1 -0.000283563 -0.000941322 -0.000226006 52 1 -0.000757487 0.000637886 -0.000009004 53 1 0.000465488 0.000052135 0.000704738 54 6 0.000037412 0.000017872 0.000004215 55 1 -0.000015026 -0.000021334 0.000006078 56 6 -0.000047310 -0.000069163 0.000177302 57 1 0.000025526 0.000034073 0.000015210 58 1 0.000022720 0.000021782 -0.000040264 59 17 0.000003959 -0.000172178 -0.000086936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241271 RMS 0.000342105 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 = 0.14542 NET REACTION COORDINATE UP TO THIS POINT = 12.91210 # 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 -5.200289 -0.668625 -0.477291 2 6 0 -1.939005 1.249557 0.028875 3 6 0 -1.910366 0.157756 0.808976 4 6 0 -1.800221 -1.212172 0.184598 5 6 0 -3.120491 -2.023612 0.199796 6 6 0 -4.130823 -1.453181 -0.754430 7 1 0 -1.872592 1.086057 -1.048101 8 1 0 -1.453814 -1.126243 -0.850233 9 1 0 -1.045915 -1.801600 0.719416 10 1 0 -2.875112 -3.052955 -0.094763 11 1 0 -3.507139 -2.070609 1.222376 12 1 0 -3.875064 -1.568096 -1.810529 13 6 0 -6.002935 -0.046974 -1.585592 14 1 0 -5.665370 -0.361384 -2.574690 15 1 0 -7.073136 -0.264895 -1.486514 16 1 0 -5.914559 1.043735 -1.534881 17 6 0 -5.642230 -0.300597 0.908918 18 1 0 -5.444889 0.762946 1.076384 19 1 0 -6.722659 -0.432231 1.031418 20 1 0 -5.125942 -0.851102 1.694714 21 6 0 -1.938445 0.173919 2.312430 22 1 0 -0.997185 -0.216751 2.716386 23 1 0 -2.089527 1.171532 2.726093 24 1 0 -2.732765 -0.467481 2.711564 25 6 0 -2.012192 2.692002 0.426088 26 1 0 -2.982432 3.102514 0.114012 27 1 0 -1.968978 2.811373 1.511369 28 6 0 -0.913612 3.543276 -0.243857 29 1 0 -1.034623 3.485345 -1.331107 30 1 0 -1.084310 4.591206 0.034317 31 6 0 1.323478 2.658448 -0.809938 32 1 0 0.927068 2.565923 -1.822157 33 6 0 0.495220 3.146937 0.126062 34 6 0 0.864912 3.354612 1.567891 35 1 0 0.268656 2.714083 2.226567 36 1 0 1.914121 3.144719 1.773408 37 1 0 0.665485 4.388456 1.870294 38 6 0 2.736062 2.184988 -0.650742 39 1 0 3.143226 2.450130 0.328370 40 7 0 -6.062736 -3.710006 -0.652018 41 1 0 -5.457861 -4.461046 -0.985548 42 1 0 -6.360867 -3.922050 0.299448 43 1 0 -6.883196 -3.650519 -1.258312 44 1 0 -5.521428 -2.769370 -0.668645 45 1 0 3.364155 2.686932 -1.396357 46 6 0 2.843346 0.658775 -0.839154 47 1 0 2.189259 0.170874 -0.109745 48 1 0 2.454063 0.402691 -1.834606 49 6 0 4.243769 0.115580 -0.708710 50 6 0 5.221008 0.567290 -1.756747 51 1 0 5.503760 1.616462 -1.607875 52 1 0 6.138437 -0.023229 -1.771359 53 1 0 4.766647 0.500924 -2.752178 54 6 0 4.539135 -0.714502 0.304884 55 1 0 3.744157 -0.984593 0.997190 56 6 0 5.857008 -1.330820 0.600804 57 1 0 6.147050 -1.177004 1.640859 58 1 0 6.658448 -0.974749 -0.042410 59 17 0 5.800971 -3.136135 0.391891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2732734 0.0871651 0.0722638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.2029743099 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000020 0.000009 0.000031 Rot= 1.000000 0.000028 0.000009 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96081952 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12550012D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146577 -0.000089385 -0.000030465 2 6 -0.000040435 -0.000028907 0.000030039 3 6 0.000020610 -0.000029389 0.000002114 4 6 0.000017634 0.000057054 -0.000002669 5 6 0.000008927 0.000003825 -0.000005143 6 6 0.000038528 -0.000050190 0.000147154 7 1 0.000005115 0.000012481 -0.000022119 8 1 -0.000004559 0.000009141 -0.000015505 9 1 -0.000026174 0.000010270 -0.000007546 10 1 -0.000016140 0.000008245 -0.000001298 11 1 -0.000003439 -0.000002908 -0.000020697 12 1 -0.000059569 -0.000005922 0.000002865 13 6 -0.000716383 0.000118875 0.000229114 14 1 0.000192595 -0.000067528 -0.000275903 15 1 0.000340850 0.000157929 -0.000006792 16 1 -0.000016985 -0.000187661 -0.000019136 17 6 -0.000085284 -0.000175783 -0.000074549 18 1 0.000092431 0.000282930 0.000024584 19 1 -0.000154824 -0.000042488 -0.000038446 20 1 0.000085869 -0.000072005 0.000100980 21 6 0.000220885 0.000519590 0.000222883 22 1 -0.000112136 0.000029414 -0.000072090 23 1 -0.000052421 -0.000549096 -0.000207826 24 1 -0.000091926 0.000054267 0.000050936 25 6 0.000011898 0.000020876 0.000006846 26 1 -0.000018838 0.000015969 -0.000002993 27 1 -0.000002449 0.000007717 -0.000002656 28 6 0.000015192 -0.000004178 0.000016659 29 1 -0.000000190 0.000005487 -0.000011843 30 1 0.000000547 0.000018987 0.000008363 31 6 -0.000015024 -0.000010324 0.000002694 32 1 -0.000002242 -0.000001251 -0.000012547 33 6 0.000045747 0.000000403 -0.000026346 34 6 0.000131370 -0.000015999 -0.000191495 35 1 -0.000162774 -0.000174737 0.000197476 36 1 0.000064575 -0.000025016 -0.000039450 37 1 -0.000063021 0.000237518 0.000070757 38 6 0.000005155 0.000019065 0.000020131 39 1 -0.000004470 -0.000007393 -0.000013359 40 7 -0.000662660 0.000416926 -0.001746187 41 1 0.000146004 0.000293933 0.000079153 42 1 -0.000369142 -0.000013865 0.000462054 43 1 0.001090990 0.000003602 0.001193258 44 1 -0.000084030 -0.000691129 0.000004817 45 1 -0.000020512 0.000008543 0.000027095 46 6 0.000023521 -0.000023089 -0.000027814 47 1 0.000013516 -0.000001942 -0.000018294 48 1 0.000007526 0.000006801 0.000003754 49 6 0.000010812 0.000046176 0.000024026 50 6 0.000409723 0.000367454 -0.000494184 51 1 -0.000150551 -0.000880818 -0.000229125 52 1 -0.000646358 0.000464739 -0.000074414 53 1 0.000429944 0.000037307 0.000761664 54 6 0.000039221 0.000005591 0.000001028 55 1 -0.000001684 -0.000003740 0.000000123 56 6 0.000006474 -0.000019195 0.000054923 57 1 -0.000001239 -0.000015705 -0.000010962 58 1 -0.000010530 -0.000014066 0.000010775 59 17 -0.000026245 -0.000037403 -0.000054411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746187 RMS 0.000262017 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 = 0.13771 NET REACTION COORDINATE UP TO THIS POINT = 13.04982 # 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 -5.200580 -0.670606 -0.476735 2 6 0 -1.939345 1.251276 0.028834 3 6 0 -1.910913 0.159548 0.809041 4 6 0 -1.799787 -1.210106 0.184743 5 6 0 -3.119226 -2.022970 0.201428 6 6 0 -4.130608 -1.454499 -0.752602 7 1 0 -1.871804 1.088034 -1.048173 8 1 0 -1.454591 -1.123779 -0.850499 9 1 0 -1.044510 -1.798670 0.719013 10 1 0 -2.873090 -3.052405 -0.092214 11 1 0 -3.505357 -2.069339 1.224209 12 1 0 -3.875967 -1.570302 -1.808991 13 6 0 -6.005618 -0.051180 -1.585796 14 1 0 -5.666069 -0.365694 -2.575197 15 1 0 -7.074478 -0.268705 -1.486259 16 1 0 -5.917767 1.039106 -1.536844 17 6 0 -5.644802 -0.302228 0.908922 18 1 0 -5.449904 0.762875 1.075580 19 1 0 -6.725638 -0.436802 1.029473 20 1 0 -5.127802 -0.851137 1.696080 21 6 0 -1.941215 0.176687 2.312521 22 1 0 -1.001540 -0.214044 2.718541 23 1 0 -2.094097 1.173289 2.724046 24 1 0 -2.737837 -0.462847 2.711101 25 6 0 -2.012350 2.693899 0.425729 26 1 0 -2.982040 3.104987 0.112522 27 1 0 -1.970141 2.813772 1.510969 28 6 0 -0.912738 3.544612 -0.243434 29 1 0 -1.033392 3.487557 -1.330820 30 1 0 -1.082602 4.592620 0.035327 31 6 0 1.323844 2.658197 -0.809234 32 1 0 0.927684 2.566264 -1.821634 33 6 0 0.495735 3.147152 0.126683 34 6 0 0.865203 3.353766 1.568798 35 1 0 0.267354 2.713291 2.227322 36 1 0 1.914130 3.141377 1.774109 37 1 0 0.667369 4.388223 1.872368 38 6 0 2.736514 2.184933 -0.650057 39 1 0 3.143152 2.448695 0.329625 40 7 0 -6.062290 -3.709822 -0.653619 41 1 0 -5.457041 -4.463518 -0.978155 42 1 0 -6.376460 -3.916952 0.296173 43 1 0 -6.873557 -3.643054 -1.264480 44 1 0 -5.514920 -2.776455 -0.665172 45 1 0 3.364307 2.689004 -1.394401 46 6 0 2.845336 0.659068 -0.841162 47 1 0 2.190558 0.169354 -0.113660 48 1 0 2.457772 0.404570 -1.837633 49 6 0 4.245902 0.116211 -0.709203 50 6 0 5.223154 0.567502 -1.757017 51 1 0 5.482554 1.624444 -1.626286 52 1 0 6.152599 -0.003067 -1.752720 53 1 0 4.779624 0.472790 -2.754556 54 6 0 4.540122 -0.714280 0.304469 55 1 0 3.744021 -0.984293 0.995476 56 6 0 5.856938 -1.332076 0.602354 57 1 0 6.144603 -1.180390 1.643370 58 1 0 6.660270 -0.975899 -0.038364 59 17 0 5.800306 -3.137065 0.390526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731912 0.0871413 0.0722434 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.0526294765 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000047 0.000023 0.000043 Rot= 1.000000 0.000029 0.000014 -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) = -1298.96081726 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12461743D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411211 0.000176807 0.000028147 2 6 0.000022643 0.000075027 -0.000030525 3 6 -0.000050368 0.000064747 0.000023657 4 6 -0.000026140 -0.000017576 0.000007512 5 6 0.000053237 0.000030671 0.000041264 6 6 0.000062689 0.000039370 -0.000206799 7 1 -0.000005692 -0.000019504 0.000024061 8 1 0.000002245 -0.000013839 0.000022038 9 1 0.000023732 -0.000010611 0.000000065 10 1 -0.000001571 0.000018047 -0.000000314 11 1 0.000004584 -0.000004266 0.000004832 12 1 0.000043704 -0.000026250 0.000063445 13 6 0.000825469 -0.000238679 -0.000163696 14 1 -0.000158221 0.000007250 0.000225105 15 1 -0.000417488 -0.000172496 0.000037428 16 1 0.000036412 0.000190788 0.000062617 17 6 0.000011513 0.000138850 0.000073460 18 1 -0.000077096 -0.000329613 -0.000025620 19 1 0.000198698 0.000058777 0.000027585 20 1 -0.000096466 0.000106379 -0.000122244 21 6 -0.000337057 -0.000291041 -0.000195893 22 1 0.000151175 -0.000073761 0.000084367 23 1 0.000016077 0.000404548 0.000167060 24 1 0.000158697 0.000006556 -0.000090515 25 6 -0.000010689 0.000046497 -0.000033464 26 1 0.000003556 -0.000015983 0.000009329 27 1 0.000004898 -0.000012196 0.000015325 28 6 0.000014854 0.000047983 0.000004228 29 1 -0.000004303 -0.000009281 0.000021519 30 1 -0.000007576 -0.000037962 -0.000007747 31 6 -0.000001366 -0.000000963 0.000018980 32 1 -0.000002820 -0.000004214 0.000008871 33 6 -0.000012289 -0.000008450 0.000039599 34 6 -0.000052606 -0.000040346 0.000137215 35 1 0.000087299 0.000108929 -0.000089790 36 1 -0.000055530 0.000050261 -0.000002039 37 1 0.000023308 -0.000137959 -0.000075721 38 6 0.000006121 0.000002315 0.000033293 39 1 -0.000014782 -0.000007466 0.000001551 40 7 0.000398973 -0.000571504 0.002676746 41 1 -0.000010521 -0.000491670 -0.000102382 42 1 0.000736138 0.000138567 -0.001146666 43 1 -0.001377191 0.000002671 -0.001461887 44 1 0.000151919 0.000831430 -0.000023806 45 1 -0.000000517 0.000001243 0.000006030 46 6 0.000041094 0.000008529 -0.000037950 47 1 -0.000018457 -0.000005400 -0.000007910 48 1 -0.000005229 -0.000005723 -0.000019205 49 6 0.000044384 0.000034516 0.000010587 50 6 0.000345171 0.000244726 -0.000295305 51 1 -0.000039555 -0.000548154 -0.000138515 52 1 -0.000427215 0.000242436 -0.000070975 53 1 0.000200914 0.000038147 0.000466897 54 6 0.000038789 0.000016345 -0.000004208 55 1 -0.000021104 -0.000006748 0.000023948 56 6 0.000004726 -0.000009969 0.000064197 57 1 -0.000005587 0.000007409 -0.000013839 58 1 -0.000009220 0.000004730 0.000007586 59 17 -0.000055151 -0.000032926 -0.000071531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676746 RMS 0.000317334 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 = 0.13797 NET REACTION COORDINATE UP TO THIS POINT = 13.18778 # 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 -5.202716 -0.671281 -0.476353 2 6 0 -1.939510 1.252435 0.028701 3 6 0 -1.911551 0.160935 0.809108 4 6 0 -1.800518 -1.209121 0.185238 5 6 0 -3.119852 -2.022059 0.202108 6 6 0 -4.131144 -1.453929 -0.752436 7 1 0 -1.871875 1.088829 -1.048177 8 1 0 -1.455390 -1.122972 -0.849997 9 1 0 -1.044849 -1.797314 0.719422 10 1 0 -2.873456 -3.051437 -0.091336 11 1 0 -3.505958 -2.068337 1.224892 12 1 0 -3.874964 -1.569238 -1.808258 13 6 0 -6.005960 -0.053389 -1.586029 14 1 0 -5.665016 -0.367251 -2.574469 15 1 0 -7.075510 -0.275570 -1.489065 16 1 0 -5.922092 1.037522 -1.534806 17 6 0 -5.646013 -0.302837 0.909232 18 1 0 -5.450589 0.761355 1.075730 19 1 0 -6.726345 -0.436413 1.031065 20 1 0 -5.129121 -0.851680 1.695907 21 6 0 -1.942539 0.178430 2.312428 22 1 0 -1.003773 -0.214923 2.719541 23 1 0 -2.093248 1.175718 2.724435 24 1 0 -2.740014 -0.459700 2.710176 25 6 0 -2.012543 2.695034 0.425485 26 1 0 -2.981920 3.106341 0.111612 27 1 0 -1.971072 2.814890 1.510796 28 6 0 -0.912164 3.545153 -0.242964 29 1 0 -1.032348 3.488221 -1.330369 30 1 0 -1.081501 4.593177 0.035820 31 6 0 1.324174 2.657397 -0.807845 32 1 0 0.928468 2.565432 -1.820400 33 6 0 0.495868 3.146689 0.127749 34 6 0 0.864928 3.353957 1.569799 35 1 0 0.265396 2.716020 2.228937 36 1 0 1.913339 3.140167 1.775983 37 1 0 0.668916 4.389129 1.871331 38 6 0 2.736850 2.184494 -0.647855 39 1 0 3.141019 2.444334 0.333825 40 7 0 -6.061909 -3.711488 -0.653234 41 1 0 -5.447240 -4.468403 -0.958867 42 1 0 -6.389551 -3.912410 0.290259 43 1 0 -6.862762 -3.656164 -1.287754 44 1 0 -5.516758 -2.772636 -0.664488 45 1 0 3.365765 2.692450 -1.388596 46 6 0 2.847675 0.659503 -0.844884 47 1 0 2.190574 0.166155 -0.121948 48 1 0 2.464017 0.408823 -1.843846 49 6 0 4.248233 0.116952 -0.710029 50 6 0 5.226257 0.565096 -1.758415 51 1 0 5.470274 1.627253 -1.644613 52 1 0 6.163121 0.007712 -1.739196 53 1 0 4.790438 0.446926 -2.756750 54 6 0 4.540595 -0.713157 0.304546 55 1 0 3.742985 -0.982221 0.994232 56 6 0 5.856173 -1.332325 0.605352 57 1 0 6.139748 -1.183626 1.647919 58 1 0 6.662178 -0.974859 -0.031222 59 17 0 5.799764 -3.136944 0.388817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2731320 0.0871191 0.0722278 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.8971850159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000032 -0.000088 0.000013 Rot= 1.000000 0.000025 0.000019 -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) = -1298.96081193 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12211326D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566176 -0.000393433 -0.000041270 2 6 -0.000031607 0.000078881 -0.000034242 3 6 -0.000020629 -0.000038804 0.000029362 4 6 0.000003138 0.000087096 0.000026321 5 6 0.000045579 0.000077618 0.000034674 6 6 -0.000221004 0.000082954 0.000322677 7 1 0.000007339 0.000002458 -0.000023976 8 1 0.000009350 -0.000006140 -0.000015223 9 1 -0.000019995 -0.000015834 0.000009857 10 1 -0.000009003 -0.000011242 -0.000013233 11 1 -0.000016170 -0.000006172 -0.000011825 12 1 -0.000049816 -0.000009430 -0.000083773 13 6 -0.000705858 0.000018707 0.000083033 14 1 0.000113838 0.000073868 -0.000117247 15 1 0.000342750 0.000153954 0.000023664 16 1 -0.000019769 -0.000103078 -0.000120885 17 6 -0.000096070 -0.000122353 -0.000047732 18 1 0.000056153 0.000201173 0.000020560 19 1 -0.000111894 -0.000017732 -0.000016142 20 1 0.000060965 -0.000057908 0.000050458 21 6 0.000156923 -0.000077162 0.000044584 22 1 -0.000097686 0.000097719 -0.000095961 23 1 0.000025729 0.000073893 0.000019874 24 1 -0.000129645 -0.000107381 0.000056977 25 6 -0.000010956 0.000040299 -0.000009498 26 1 0.000006411 -0.000013614 0.000006841 27 1 0.000004643 -0.000012089 -0.000016040 28 6 0.000024893 0.000011764 -0.000009582 29 1 -0.000004715 -0.000002006 -0.000004784 30 1 -0.000003925 -0.000000670 -0.000004160 31 6 -0.000004620 -0.000014777 0.000069754 32 1 -0.000001104 0.000008045 -0.000007310 33 6 -0.000004229 -0.000015812 -0.000018879 34 6 -0.000002598 0.000000120 0.000042743 35 1 0.000038609 0.000015103 -0.000042007 36 1 -0.000037821 0.000019196 0.000013374 37 1 0.000009243 0.000000374 0.000007159 38 6 0.000012492 -0.000028585 0.000064456 39 1 0.000005426 0.000017597 0.000014406 40 7 -0.000053979 -0.000326407 -0.003247366 41 1 -0.000710085 0.001130254 0.000333583 42 1 -0.000733294 -0.000024696 0.000857016 43 1 0.001897847 -0.000151967 0.002054815 44 1 -0.000367617 -0.000627372 -0.000067518 45 1 0.000005565 -0.000012598 -0.000003789 46 6 0.000061621 0.000010087 -0.000114467 47 1 -0.000006088 0.000015518 0.000017810 48 1 -0.000012717 -0.000010872 0.000003485 49 6 0.000077308 0.000011285 -0.000068358 50 6 0.000218320 0.000039120 -0.000267977 51 1 -0.000032605 -0.000365395 -0.000038947 52 1 -0.000269733 0.000159374 -0.000056492 53 1 0.000129988 0.000095418 0.000354981 54 6 0.000014800 0.000031093 0.000020012 55 1 -0.000011192 -0.000013855 0.000020750 56 6 -0.000032532 -0.000001021 0.000128744 57 1 0.000011362 0.000012607 -0.000029107 58 1 -0.000011755 -0.000003599 -0.000015395 59 17 -0.000065753 0.000026432 -0.000088788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247366 RMS 0.000371075 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 = 0.13497 NET REACTION COORDINATE UP TO THIS POINT = 13.32275 # 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 -5.202880 -0.672458 -0.476441 2 6 0 -1.939629 1.254139 0.028876 3 6 0 -1.912594 0.162715 0.809627 4 6 0 -1.800948 -1.207275 0.186077 5 6 0 -3.119876 -2.020703 0.202676 6 6 0 -4.131595 -1.453794 -0.751979 7 1 0 -1.870704 1.090292 -1.047932 8 1 0 -1.455297 -1.121410 -0.849009 9 1 0 -1.045654 -1.795232 0.720983 10 1 0 -2.872901 -3.050013 -0.090517 11 1 0 -3.506519 -2.066981 1.225237 12 1 0 -3.876062 -1.569549 -1.808272 13 6 0 -6.010011 -0.056353 -1.585680 14 1 0 -5.668486 -0.368141 -2.574763 15 1 0 -7.078007 -0.281263 -1.486809 16 1 0 -5.929594 1.034945 -1.536507 17 6 0 -5.647635 -0.304015 0.909027 18 1 0 -5.452408 0.760206 1.076091 19 1 0 -6.728165 -0.437706 1.029471 20 1 0 -5.131801 -0.853328 1.696067 21 6 0 -1.944593 0.180041 2.312993 22 1 0 -1.007936 -0.217918 2.720112 23 1 0 -2.089485 1.179021 2.724644 24 1 0 -2.747049 -0.453669 2.710258 25 6 0 -2.012403 2.696902 0.425020 26 1 0 -2.981282 3.108472 0.110100 27 1 0 -1.971963 2.817136 1.510304 28 6 0 -0.910948 3.546195 -0.242827 29 1 0 -1.030365 3.489286 -1.330311 30 1 0 -1.079697 4.594371 0.035759 31 6 0 1.325578 2.657049 -0.805709 32 1 0 0.931195 2.565590 -1.818823 33 6 0 0.496549 3.146807 0.128950 34 6 0 0.864559 3.354913 1.571091 35 1 0 0.259041 2.723627 2.230228 36 1 0 1.910682 3.134207 1.780786 37 1 0 0.675867 4.392031 1.869349 38 6 0 2.737959 2.183772 -0.643850 39 1 0 3.138238 2.437231 0.341155 40 7 0 -6.058799 -3.714694 -0.654569 41 1 0 -5.444352 -4.473036 -0.949542 42 1 0 -6.401076 -3.907484 0.288820 43 1 0 -6.851977 -3.658972 -1.289751 44 1 0 -5.514985 -2.778259 -0.664481 45 1 0 3.369641 2.696979 -1.378650 46 6 0 2.850185 0.660005 -0.850055 47 1 0 2.189841 0.162050 -0.133235 48 1 0 2.471224 0.415577 -1.852398 49 6 0 4.250257 0.116654 -0.712045 50 6 0 5.229622 0.560894 -1.760744 51 1 0 5.465268 1.625473 -1.658022 52 1 0 6.170063 0.011055 -1.731749 53 1 0 4.799240 0.428598 -2.759227 54 6 0 4.540371 -0.711880 0.304537 55 1 0 3.741228 -0.979115 0.993235 56 6 0 5.854696 -1.332272 0.608464 57 1 0 6.134539 -1.186311 1.652417 58 1 0 6.663152 -0.973589 -0.024308 59 17 0 5.798586 -3.136492 0.387238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2730221 0.0871002 0.0722127 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.7325328201 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000033 -0.000060 0.000084 Rot= 1.000000 0.000030 0.000012 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96081588 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11966286D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000826775 0.000469508 0.000077451 2 6 0.000005345 -0.000011000 0.000018443 3 6 -0.000001975 0.000077672 -0.000023385 4 6 -0.000027673 0.000018740 0.000009169 5 6 0.000019568 0.000014484 0.000015108 6 6 0.000530191 -0.000299953 -0.000286756 7 1 -0.000013417 -0.000012555 0.000012304 8 1 0.000004471 -0.000007194 -0.000010960 9 1 0.000026089 -0.000012595 0.000000476 10 1 0.000006914 -0.000025740 0.000001523 11 1 0.000021177 -0.000010771 0.000017264 12 1 -0.000014109 -0.000020707 0.000132705 13 6 0.000280283 0.000043734 0.000052907 14 1 -0.000024105 -0.000095978 -0.000030214 15 1 -0.000105768 -0.000026832 -0.000018083 16 1 0.000039252 -0.000126070 0.000126201 17 6 -0.000014213 -0.000126896 -0.000113509 18 1 0.000053756 0.000136417 0.000018627 19 1 -0.000071224 -0.000005216 -0.000011710 20 1 0.000075809 -0.000034599 0.000084133 21 6 -0.000302310 0.000181017 0.000190325 22 1 -0.000108646 -0.000008012 -0.000007624 23 1 0.000007591 -0.000333649 -0.000086403 24 1 0.000358160 0.000219564 -0.000086802 25 6 0.000005224 0.000027609 -0.000031476 26 1 -0.000008866 -0.000001410 0.000000973 27 1 -0.000000652 -0.000003129 -0.000003378 28 6 0.000030838 0.000017010 0.000003433 29 1 -0.000010785 -0.000010530 -0.000007678 30 1 -0.000011487 -0.000001624 -0.000007585 31 6 0.000047033 -0.000027363 0.000049202 32 1 -0.000006091 -0.000008082 -0.000013346 33 6 0.000053036 0.000004901 0.000001884 34 6 0.000098389 0.000016433 -0.000116973 35 1 -0.000147128 -0.000176385 0.000181996 36 1 0.000061530 -0.000030798 -0.000056926 37 1 -0.000075018 0.000227259 0.000067465 38 6 0.000053432 -0.000046475 0.000154956 39 1 -0.000008001 0.000017704 -0.000052176 40 7 0.000008975 -0.000037364 0.002961469 41 1 0.000222187 -0.000295356 -0.000071208 42 1 0.000866393 0.000128638 -0.001334341 43 1 -0.001420554 -0.000062554 -0.001522537 44 1 0.000308929 0.000242370 -0.000106018 45 1 -0.000009705 -0.000037288 -0.000024137 46 6 0.000062624 0.000012569 -0.000179088 47 1 0.000002327 0.000033119 0.000025039 48 1 -0.000018716 -0.000020291 0.000060867 49 6 0.000038446 -0.000001983 -0.000082396 50 6 0.000041081 -0.000086404 -0.000104946 51 1 0.000013788 -0.000012658 0.000051602 52 1 0.000023220 -0.000023615 -0.000030618 53 1 -0.000018666 0.000058809 0.000108063 54 6 -0.000005761 0.000033919 0.000004625 55 1 0.000006786 -0.000012406 0.000000464 56 6 -0.000043559 0.000011994 0.000132637 57 1 0.000011062 0.000013492 -0.000038702 58 1 -0.000019439 -0.000010570 -0.000019579 59 17 -0.000069265 0.000057088 -0.000082759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961469 RMS 0.000322428 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 = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 13.45660 # 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 -5.205447 -0.674192 -0.476272 2 6 0 -1.939868 1.255349 0.028491 3 6 0 -1.913359 0.164283 0.809566 4 6 0 -1.801074 -1.205953 0.186470 5 6 0 -3.119485 -2.020190 0.203255 6 6 0 -4.131326 -1.454084 -0.751787 7 1 0 -1.870499 1.091077 -1.048192 8 1 0 -1.455410 -1.120091 -0.848628 9 1 0 -1.045342 -1.793154 0.721644 10 1 0 -2.871706 -3.049557 -0.089395 11 1 0 -3.505936 -2.066319 1.225921 12 1 0 -3.875522 -1.569557 -1.807640 13 6 0 -6.011622 -0.059175 -1.585743 14 1 0 -5.668854 -0.370699 -2.574578 15 1 0 -7.079470 -0.285854 -1.488230 16 1 0 -5.932601 1.031486 -1.534327 17 6 0 -5.649699 -0.305831 0.909094 18 1 0 -5.454650 0.758933 1.075513 19 1 0 -6.730216 -0.440310 1.029632 20 1 0 -5.132921 -0.854223 1.696547 21 6 0 -1.946353 0.182544 2.312883 22 1 0 -1.010488 -0.215388 2.720870 23 1 0 -2.092400 1.180193 2.724077 24 1 0 -2.747446 -0.450544 2.710390 25 6 0 -2.012362 2.698381 0.423818 26 1 0 -2.980483 3.110538 0.107216 27 1 0 -1.973512 2.819350 1.509050 28 6 0 -0.909554 3.546836 -0.243102 29 1 0 -1.027655 3.489359 -1.330698 30 1 0 -1.078202 4.595252 0.034557 31 6 0 1.327472 2.656724 -0.802963 32 1 0 0.934674 2.565402 -1.816703 33 6 0 0.497378 3.147100 0.130480 34 6 0 0.863637 3.355911 1.573069 35 1 0 0.249338 2.732732 2.232430 36 1 0 1.906881 3.124487 1.786372 37 1 0 0.685034 4.396260 1.868084 38 6 0 2.739388 2.182691 -0.638908 39 1 0 3.135312 2.428647 0.349785 40 7 0 -6.059610 -3.715578 -0.653349 41 1 0 -5.436539 -4.474087 -0.934666 42 1 0 -6.407870 -3.904754 0.284431 43 1 0 -6.845522 -3.671352 -1.306257 44 1 0 -5.515315 -2.778026 -0.665403 45 1 0 3.374511 2.701457 -1.366934 46 6 0 2.852548 0.660388 -0.855666 47 1 0 2.188483 0.157340 -0.145810 48 1 0 2.478652 0.423263 -1.861706 49 6 0 4.251990 0.116177 -0.714357 50 6 0 5.233227 0.557495 -1.762372 51 1 0 5.463125 1.623677 -1.667195 52 1 0 6.176170 0.012685 -1.725860 53 1 0 4.807363 0.415198 -2.761114 54 6 0 4.539754 -0.710975 0.304040 55 1 0 3.738915 -0.976882 0.991256 56 6 0 5.852987 -1.331926 0.611425 57 1 0 6.128584 -1.188558 1.656849 58 1 0 6.663839 -0.971590 -0.017286 59 17 0 5.798119 -3.135700 0.385485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729681 0.0870738 0.0721946 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.5434216264 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000049 -0.000094 0.000038 Rot= 1.000000 0.000017 0.000021 -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) = -1298.96081097 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12123854D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834298 -0.000505766 -0.000052926 2 6 0.000001624 0.000109603 -0.000066675 3 6 -0.000051146 0.000010883 0.000046336 4 6 0.000006674 0.000063818 0.000043492 5 6 0.000041448 0.000054046 0.000041161 6 6 -0.000694096 0.000273588 0.000281048 7 1 0.000001666 -0.000012509 -0.000013473 8 1 0.000006208 -0.000016900 0.000001279 9 1 0.000010158 -0.000019247 -0.000012856 10 1 -0.000018951 0.000030356 -0.000014391 11 1 -0.000010841 -0.000004268 -0.000012768 12 1 0.000029345 -0.000008748 -0.000102125 13 6 -0.000060128 -0.000321095 -0.000062015 14 1 -0.000007610 0.000053567 0.000025775 15 1 -0.000079092 0.000022687 -0.000013131 16 1 0.000027385 0.000289122 -0.000057733 17 6 -0.000032089 0.000016427 0.000065609 18 1 -0.000047769 -0.000091155 -0.000014567 19 1 -0.000000576 0.000042329 0.000052979 20 1 -0.000033450 0.000013864 -0.000086903 21 6 0.000122166 -0.000167328 -0.000278742 22 1 0.000171749 0.000004943 0.000046412 23 1 0.000008078 0.000478586 0.000143341 24 1 -0.000312220 -0.000305248 0.000076277 25 6 -0.000007892 0.000068178 -0.000072325 26 1 0.000004096 -0.000033245 0.000006497 27 1 0.000002667 -0.000020727 0.000008659 28 6 0.000038255 0.000013121 -0.000014891 29 1 -0.000014510 -0.000010688 -0.000010623 30 1 -0.000022287 0.000009675 0.000011758 31 6 0.000082246 -0.000021253 0.000094120 32 1 -0.000019905 -0.000003881 -0.000016302 33 6 0.000058104 -0.000003901 0.000073156 34 6 0.000016934 0.000026344 0.000066822 35 1 0.000014497 -0.000006960 0.000040722 36 1 -0.000053486 0.000038222 -0.000062369 37 1 -0.000036483 -0.000063331 -0.000041701 38 6 0.000063173 -0.000059219 0.000217029 39 1 -0.000008429 0.000027300 -0.000102308 40 7 0.000151210 -0.000571301 -0.003415921 41 1 -0.000426516 0.000553861 0.000159902 42 1 -0.000910540 -0.000060225 0.001406626 43 1 0.001518463 0.000023085 0.001779861 44 1 -0.000331354 0.000067023 0.000028117 45 1 -0.000053301 -0.000061753 -0.000026378 46 6 0.000045736 0.000017499 -0.000244751 47 1 0.000031937 0.000058379 0.000035726 48 1 -0.000016501 -0.000023828 0.000115995 49 6 0.000033090 -0.000030518 -0.000064036 50 6 0.000050521 -0.000213395 -0.000010001 51 1 0.000037006 0.000200149 0.000084557 52 1 0.000095956 -0.000063532 -0.000009687 53 1 -0.000099761 0.000049832 -0.000071021 54 6 -0.000038497 0.000033061 -0.000022939 55 1 -0.000001046 -0.000030345 0.000015236 56 6 -0.000067083 0.000011174 0.000155028 57 1 0.000028133 0.000015793 -0.000044858 58 1 -0.000009184 -0.000010894 -0.000026581 59 17 -0.000068075 0.000064744 -0.000078524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415921 RMS 0.000366784 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 = 0.13503 NET REACTION COORDINATE UP TO THIS POINT = 13.59162 # 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 -5.205130 -0.674427 -0.475215 2 6 0 -1.939960 1.256846 0.027889 3 6 0 -1.914252 0.166120 0.809689 4 6 0 -1.801811 -1.204318 0.187101 5 6 0 -3.119856 -2.019148 0.204527 6 6 0 -4.132518 -1.453956 -0.750292 7 1 0 -1.869852 1.091707 -1.048628 8 1 0 -1.456509 -1.118818 -0.848175 9 1 0 -1.045519 -1.791176 0.721970 10 1 0 -2.871707 -3.048209 -0.088476 11 1 0 -3.505984 -2.065745 1.227215 12 1 0 -3.875764 -1.569235 -1.806280 13 6 0 -6.012380 -0.061057 -1.585334 14 1 0 -5.668141 -0.371783 -2.573920 15 1 0 -7.080093 -0.290934 -1.489318 16 1 0 -5.937082 1.030603 -1.534284 17 6 0 -5.651493 -0.306862 0.909871 18 1 0 -5.457499 0.757666 1.077179 19 1 0 -6.732258 -0.441426 1.029661 20 1 0 -5.135429 -0.855941 1.697052 21 6 0 -1.948498 0.184446 2.313009 22 1 0 -1.014162 -0.216499 2.722406 23 1 0 -2.090500 1.184084 2.723849 24 1 0 -2.753636 -0.446139 2.709306 25 6 0 -2.012516 2.700090 0.422103 26 1 0 -2.979868 3.112149 0.103284 27 1 0 -1.975870 2.821566 1.507364 28 6 0 -0.908137 3.547616 -0.243382 29 1 0 -1.024747 3.489803 -1.331140 30 1 0 -1.076602 4.596243 0.033762 31 6 0 1.328967 2.655980 -0.800304 32 1 0 0.937197 2.564977 -1.814518 33 6 0 0.498079 3.146891 0.132198 34 6 0 0.862988 3.356828 1.574908 35 1 0 0.240849 2.742630 2.235583 36 1 0 1.903463 3.115655 1.791134 37 1 0 0.694053 4.400117 1.865353 38 6 0 2.740482 2.181238 -0.635166 39 1 0 3.133679 2.421388 0.355964 40 7 0 -6.054789 -3.719204 -0.655430 41 1 0 -5.426868 -4.480579 -0.917512 42 1 0 -6.424924 -3.894785 0.282461 43 1 0 -6.829711 -3.679767 -1.315999 44 1 0 -5.515029 -2.778821 -0.665982 45 1 0 3.377699 2.704183 -1.358391 46 6 0 2.854121 0.660296 -0.860682 47 1 0 2.187496 0.153530 -0.155880 48 1 0 2.483701 0.428912 -1.869228 49 6 0 4.253000 0.115337 -0.716950 50 6 0 5.236098 0.554873 -1.763925 51 1 0 5.462162 1.622162 -1.673182 52 1 0 6.180712 0.013533 -1.722264 53 1 0 4.813480 0.406543 -2.762941 54 6 0 4.538504 -0.710688 0.302976 55 1 0 3.736085 -0.976132 0.988502 56 6 0 5.850869 -1.331673 0.613626 57 1 0 6.123151 -1.189894 1.660129 58 1 0 6.663631 -0.970102 -0.011976 59 17 0 5.796842 -3.135094 0.384233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2728837 0.0870762 0.0721945 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.4719915470 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000008 -0.000028 0.000069 Rot= 1.000000 0.000029 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) = -1298.96080618 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12212601D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899062 0.000270234 0.000074947 2 6 0.000005788 -0.000038383 0.000020668 3 6 0.000010595 0.000041728 -0.000023544 4 6 0.000012584 0.000016531 -0.000004726 5 6 0.000006234 0.000024278 0.000004306 6 6 0.000770034 -0.000390628 -0.000152534 7 1 0.000000982 -0.000002786 -0.000002787 8 1 -0.000009956 -0.000000527 0.000005526 9 1 -0.000029294 0.000003277 0.000001979 10 1 0.000017106 -0.000045140 -0.000000480 11 1 -0.000010014 0.000001265 0.000034673 12 1 -0.000063722 -0.000003758 0.000084741 13 6 -0.000211504 0.000071993 -0.000033990 14 1 0.000030038 0.000080824 0.000026654 15 1 0.000170219 0.000059631 0.000049095 16 1 0.000045491 -0.000193857 -0.000036562 17 6 -0.000107509 -0.000058434 -0.000034576 18 1 0.000057191 0.000066097 0.000031355 19 1 0.000111694 -0.000016229 -0.000051851 20 1 0.000024528 0.000010630 0.000059401 21 6 -0.000236597 0.000206596 0.000150032 22 1 -0.000052270 -0.000007704 -0.000060166 23 1 -0.000021812 -0.000274110 -0.000080298 24 1 0.000246199 0.000165842 -0.000048826 25 6 0.000008288 0.000030260 -0.000053314 26 1 -0.000026086 0.000007437 0.000007784 27 1 0.000004072 0.000001197 -0.000003136 28 6 0.000048408 0.000019988 0.000003224 29 1 -0.000012450 0.000005891 0.000004532 30 1 -0.000003645 -0.000011182 0.000000364 31 6 0.000045865 -0.000007595 0.000082169 32 1 -0.000014083 0.000003612 0.000003714 33 6 0.000011502 -0.000023433 0.000029759 34 6 0.000006396 0.000001647 0.000107543 35 1 0.000086403 0.000023871 -0.000068943 36 1 -0.000091185 0.000077471 -0.000027352 37 1 -0.000005012 -0.000071147 -0.000009999 38 6 0.000042567 -0.000044911 0.000158022 39 1 0.000008318 0.000023225 -0.000075719 40 7 -0.000351909 -0.000219691 0.003130829 41 1 -0.000592936 0.000643978 0.000340049 42 1 0.001345251 0.000128938 -0.002556510 43 1 -0.000504455 -0.000179312 -0.000796388 44 1 0.000155701 -0.000379591 -0.000159986 45 1 -0.000058768 -0.000040247 -0.000029607 46 6 0.000045547 0.000002482 -0.000165993 47 1 0.000036092 0.000040017 0.000032822 48 1 -0.000034308 -0.000019890 0.000078442 49 6 0.000039814 -0.000036589 -0.000031028 50 6 0.000021213 -0.000179033 0.000102909 51 1 0.000038425 0.000268459 0.000091739 52 1 0.000132285 -0.000111617 0.000004705 53 1 -0.000135852 0.000026617 -0.000205507 54 6 -0.000022821 0.000017868 -0.000035603 55 1 -0.000011024 -0.000015579 0.000028587 56 6 -0.000034871 0.000002062 0.000109702 57 1 0.000021905 -0.000002681 -0.000044929 58 1 -0.000027030 -0.000030102 -0.000012164 59 17 -0.000038562 0.000060212 -0.000053755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130829 RMS 0.000359571 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 = 0.13404 NET REACTION COORDINATE UP TO THIS POINT = 13.72566 # 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 -5.207603 -0.676646 -0.475479 2 6 0 -1.939715 1.258108 0.026940 3 6 0 -1.915100 0.167950 0.809431 4 6 0 -1.801819 -1.202858 0.187892 5 6 0 -3.119437 -2.018296 0.205484 6 6 0 -4.131754 -1.454203 -0.750193 7 1 0 -1.867916 1.092484 -1.049432 8 1 0 -1.456363 -1.117756 -0.847305 9 1 0 -1.045607 -1.788858 0.723636 10 1 0 -2.870493 -3.047641 -0.086289 11 1 0 -3.506034 -2.063860 1.228194 12 1 0 -3.875019 -1.568987 -1.805915 13 6 0 -6.015025 -0.063566 -1.585359 14 1 0 -5.669853 -0.372419 -2.574163 15 1 0 -7.082159 -0.295032 -1.489040 16 1 0 -5.941050 1.027876 -1.533594 17 6 0 -5.653664 -0.309148 0.909692 18 1 0 -5.458198 0.754897 1.078116 19 1 0 -6.734220 -0.442813 1.028598 20 1 0 -5.139066 -0.859257 1.697144 21 6 0 -1.950978 0.187948 2.312626 22 1 0 -1.017557 -0.213972 2.722794 23 1 0 -2.092390 1.187680 2.722036 24 1 0 -2.756931 -0.440594 2.709419 25 6 0 -2.012870 2.701664 0.419997 26 1 0 -2.979079 3.113951 0.097813 27 1 0 -1.979639 2.824161 1.505216 28 6 0 -0.906436 3.548632 -0.242910 29 1 0 -1.021149 3.491811 -1.330955 30 1 0 -1.074368 4.597319 0.034547 31 6 0 1.330441 2.655130 -0.797000 32 1 0 0.939640 2.564403 -1.811562 33 6 0 0.498883 3.146525 0.134565 34 6 0 0.862713 3.358445 1.577019 35 1 0 0.229139 2.758192 2.238877 36 1 0 1.898825 3.103492 1.798499 37 1 0 0.708750 4.405756 1.860396 38 6 0 2.741600 2.179908 -0.630934 39 1 0 3.132313 2.414046 0.362637 40 7 0 -6.054202 -3.720339 -0.654130 41 1 0 -5.424433 -4.477512 -0.914632 42 1 0 -6.417801 -3.900421 0.277661 43 1 0 -6.827429 -3.688321 -1.318911 44 1 0 -5.514585 -2.781339 -0.667595 45 1 0 3.380419 2.707459 -1.349325 46 6 0 2.856183 0.660405 -0.865354 47 1 0 2.187192 0.149330 -0.166019 48 1 0 2.489301 0.435147 -1.876596 49 6 0 4.254609 0.114891 -0.719236 50 6 0 5.239319 0.552905 -1.765325 51 1 0 5.455893 1.624284 -1.683457 52 1 0 6.189036 0.019064 -1.713697 53 1 0 4.821931 0.391025 -2.765994 54 6 0 4.537771 -0.710593 0.301805 55 1 0 3.733465 -0.975608 0.985421 56 6 0 5.849128 -1.331927 0.615936 57 1 0 6.117376 -1.192357 1.663685 58 1 0 6.664077 -0.969010 -0.005831 59 17 0 5.796528 -3.134789 0.382692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2728063 0.0870541 0.0721759 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.3286092153 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000035 -0.000024 0.000020 Rot= 1.000000 0.000020 0.000018 -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) = -1298.96079615 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12366860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642967 -0.000300817 -0.000033912 2 6 0.000006646 0.000070810 -0.000089689 3 6 -0.000055420 0.000060953 -0.000008784 4 6 -0.000016090 0.000053960 0.000051791 5 6 -0.000001895 0.000036647 0.000072190 6 6 -0.000635402 0.000305884 0.000198936 7 1 -0.000007543 -0.000016338 0.000023793 8 1 0.000026169 -0.000020645 -0.000015778 9 1 0.000029938 -0.000033353 -0.000000119 10 1 -0.000012973 0.000016054 -0.000001883 11 1 0.000017355 -0.000010808 -0.000063047 12 1 0.000041809 -0.000020402 -0.000096607 13 6 -0.000101748 -0.000087765 -0.000038250 14 1 -0.000014538 -0.000013641 0.000010934 15 1 0.000035694 0.000051350 -0.000050271 16 1 0.000036858 -0.000007111 0.000029844 17 6 -0.000021014 -0.000178164 -0.000037168 18 1 0.000037771 0.000103716 -0.000028756 19 1 -0.000156277 0.000012165 0.000026106 20 1 0.000063945 -0.000024733 0.000009802 21 6 -0.000107593 -0.000002221 -0.000026441 22 1 0.000021355 0.000016458 0.000027310 23 1 0.000020508 0.000059675 0.000037213 24 1 0.000050628 -0.000042378 -0.000033486 25 6 -0.000023876 0.000084967 -0.000109393 26 1 -0.000004048 -0.000026908 0.000033047 27 1 0.000010379 -0.000023434 0.000015089 28 6 0.000049703 0.000048816 -0.000023005 29 1 -0.000019028 -0.000012238 0.000030665 30 1 -0.000020871 -0.000044875 0.000005098 31 6 0.000047408 -0.000050584 0.000076605 32 1 -0.000027047 -0.000003003 -0.000036796 33 6 0.000046101 -0.000003301 -0.000047448 34 6 0.000179600 0.000080223 0.000028293 35 1 -0.000022462 -0.000132064 0.000101894 36 1 -0.000116151 0.000026433 -0.000090638 37 1 -0.000066475 0.000095774 0.000084980 38 6 0.000039436 -0.000069212 0.000220359 39 1 -0.000017028 0.000043549 -0.000097904 40 7 0.000593428 0.000443087 -0.002935053 41 1 0.000898080 -0.000918286 -0.000421384 42 1 -0.001386322 -0.000208603 0.002904557 43 1 -0.000033096 0.000217260 0.000326708 44 1 -0.000061506 0.000454300 0.000130902 45 1 -0.000019701 -0.000029336 -0.000049183 46 6 0.000049374 0.000006955 -0.000240370 47 1 -0.000000277 0.000042410 0.000066337 48 1 -0.000013053 -0.000032468 0.000105158 49 6 0.000057275 -0.000015325 -0.000075920 50 6 0.000423871 0.000075499 -0.000424468 51 1 -0.000098855 -0.000646795 -0.000023959 52 1 -0.000536471 0.000348330 -0.000099542 53 1 0.000255529 0.000199535 0.000592857 54 6 -0.000047023 0.000001586 -0.000022601 55 1 0.000039049 -0.000002429 0.000006974 56 6 -0.000097804 -0.000004962 0.000121501 57 1 0.000041968 0.000023156 0.000000461 58 1 0.000024973 0.000002950 -0.000051568 59 17 -0.000046227 -0.000000302 -0.000065978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935053 RMS 0.000376036 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 = 0.13333 NET REACTION COORDINATE UP TO THIS POINT = 13.85900 # 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 -5.208060 -0.677549 -0.474857 2 6 0 -1.939854 1.259292 0.025516 3 6 0 -1.916107 0.169737 0.808947 4 6 0 -1.802216 -1.201637 0.188794 5 6 0 -3.119531 -2.017629 0.206665 6 6 0 -4.132559 -1.454694 -0.749110 7 1 0 -1.867027 1.092786 -1.050626 8 1 0 -1.456122 -1.117625 -0.846285 9 1 0 -1.046096 -1.786938 0.725488 10 1 0 -2.870013 -3.046993 -0.084563 11 1 0 -3.506042 -2.063102 1.229289 12 1 0 -3.875882 -1.570140 -1.805096 13 6 0 -6.015949 -0.064801 -1.584800 14 1 0 -5.670465 -0.373186 -2.573646 15 1 0 -7.082435 -0.295985 -1.488735 16 1 0 -5.941667 1.025933 -1.532802 17 6 0 -5.655207 -0.311099 0.910221 18 1 0 -5.460177 0.753228 1.078873 19 1 0 -6.735926 -0.445542 1.028319 20 1 0 -5.140336 -0.861197 1.697576 21 6 0 -1.953384 0.190918 2.312139 22 1 0 -1.020115 -0.209087 2.723634 23 1 0 -2.096642 1.190421 2.720712 24 1 0 -2.758188 -0.438350 2.708510 25 6 0 -2.013348 2.703042 0.417775 26 1 0 -2.978654 3.115422 0.093015 27 1 0 -1.983053 2.825664 1.503078 28 6 0 -0.905208 3.549880 -0.242546 29 1 0 -1.018549 3.494356 -1.330805 30 1 0 -1.073138 4.598287 0.035939 31 6 0 1.331034 2.653988 -0.794864 32 1 0 0.939968 2.562651 -1.809276 33 6 0 0.499615 3.146853 0.136102 34 6 0 0.863296 3.360514 1.578515 35 1 0 0.218593 2.773192 2.241973 36 1 0 1.894971 3.090087 1.803775 37 1 0 0.724969 4.412071 1.856755 38 6 0 2.742232 2.178635 -0.629322 39 1 0 3.132692 2.410870 0.364600 40 7 0 -6.051324 -3.723176 -0.655168 41 1 0 -5.411753 -4.484415 -0.893476 42 1 0 -6.438945 -3.889877 0.276262 43 1 0 -6.812414 -3.698070 -1.336519 44 1 0 -5.513818 -2.781849 -0.667146 45 1 0 3.381095 2.707897 -1.346481 46 6 0 2.857068 0.659846 -0.867618 47 1 0 2.187391 0.147443 -0.169879 48 1 0 2.491049 0.436859 -1.879479 49 6 0 4.255239 0.113908 -0.720883 50 6 0 5.241670 0.553261 -1.764672 51 1 0 5.463478 1.620161 -1.675426 52 1 0 6.187163 0.016276 -1.717783 53 1 0 4.824964 0.401927 -2.764210 54 6 0 4.537145 -0.711341 0.300620 55 1 0 3.732017 -0.976526 0.983067 56 6 0 5.848125 -1.332370 0.616524 57 1 0 6.114705 -1.193535 1.664869 58 1 0 6.664011 -0.968756 -0.003808 59 17 0 5.796043 -3.135070 0.381449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727003 0.0870499 0.0721638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.2057006281 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000021 0.000043 0.000095 Rot= 1.000000 0.000020 0.000014 -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) = -1298.96079350 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12306746D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033959 -0.000126404 0.000046467 2 6 0.000009872 0.000032104 -0.000039577 3 6 -0.000049124 0.000082174 -0.000011555 4 6 -0.000027331 0.000032508 0.000029803 5 6 -0.000011978 0.000005801 0.000013891 6 6 0.000006829 -0.000015235 -0.000147482 7 1 -0.000002952 -0.000006561 0.000009072 8 1 0.000005880 -0.000005136 -0.000018888 9 1 0.000017002 -0.000024557 0.000002844 10 1 -0.000010911 0.000022427 -0.000014988 11 1 0.000000223 -0.000004895 0.000007716 12 1 0.000025935 0.000024193 0.000094722 13 6 0.000391252 -0.000353551 -0.000067308 14 1 -0.000018689 -0.000045671 0.000016543 15 1 -0.000377065 -0.000077706 0.000009052 16 1 0.000045598 0.000444485 0.000037046 17 6 0.000014617 0.000029467 -0.000018028 18 1 -0.000036525 -0.000038001 0.000006720 19 1 -0.000030354 0.000043088 0.000036342 20 1 0.000010513 0.000000372 0.000002337 21 6 -0.000006280 0.000093563 -0.000255118 22 1 0.000233557 -0.000060273 0.000065610 23 1 -0.000011315 0.000243574 0.000085203 24 1 -0.000240567 -0.000243280 0.000082824 25 6 -0.000029049 0.000054384 -0.000087401 26 1 0.000001566 -0.000013556 0.000035915 27 1 0.000023904 -0.000012424 -0.000002124 28 6 0.000040129 0.000054659 -0.000012678 29 1 -0.000012344 -0.000008613 0.000038163 30 1 -0.000008409 -0.000029984 -0.000014411 31 6 0.000018182 -0.000018421 0.000057884 32 1 -0.000021453 -0.000000500 -0.000046339 33 6 0.000051890 -0.000003292 0.000055004 34 6 0.000137986 0.000141374 0.000226090 35 1 0.000163628 0.000054637 -0.000089880 36 1 -0.000283256 0.000123386 -0.000120248 37 1 -0.000025029 -0.000299863 -0.000038355 38 6 -0.000003474 -0.000032781 0.000059374 39 1 0.000020293 0.000035047 0.000016501 40 7 -0.000511079 -0.001264020 0.000464397 41 1 -0.001368946 0.001295631 0.000503525 42 1 0.000842465 0.000168000 -0.001966812 43 1 0.001157706 -0.000143101 0.001010891 44 1 -0.000096818 -0.000086464 -0.000017331 45 1 -0.000017988 -0.000005774 -0.000037528 46 6 0.000042579 -0.000028711 -0.000069650 47 1 0.000005811 0.000010678 0.000039911 48 1 -0.000039920 -0.000029518 0.000006195 49 6 0.000014761 -0.000041514 0.000023721 50 6 -0.000394528 -0.000338896 0.000722376 51 1 0.000208356 0.001184889 0.000171080 52 1 0.000783299 -0.000588445 0.000117807 53 1 -0.000552055 -0.000165038 -0.000987184 54 6 -0.000019173 -0.000024229 -0.000031211 55 1 -0.000002814 -0.000016565 0.000042316 56 6 -0.000018979 -0.000010497 0.000058601 57 1 0.000029759 0.000007783 -0.000048415 58 1 -0.000023877 -0.000013620 -0.000014976 59 17 -0.000017350 -0.000007131 -0.000038456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966812 RMS 0.000326558 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 = 0.12982 NET REACTION COORDINATE UP TO THIS POINT = 13.98882 # 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 -5.208425 -0.678273 -0.474345 2 6 0 -1.940365 1.260647 0.024841 3 6 0 -1.917305 0.171348 0.808622 4 6 0 -1.802819 -1.200411 0.189332 5 6 0 -3.119523 -2.017502 0.207449 6 6 0 -4.132602 -1.455071 -0.748589 7 1 0 -1.867540 1.093869 -1.051248 8 1 0 -1.456698 -1.116893 -0.845794 9 1 0 -1.046239 -1.784949 0.726291 10 1 0 -2.869206 -3.046637 -0.083927 11 1 0 -3.505980 -2.063383 1.230062 12 1 0 -3.874530 -1.569235 -1.804198 13 6 0 -6.015122 -0.065343 -1.584895 14 1 0 -5.669986 -0.375391 -2.573333 15 1 0 -7.082339 -0.294984 -1.489253 16 1 0 -5.939500 1.025878 -1.533508 17 6 0 -5.656259 -0.311868 0.910544 18 1 0 -5.461050 0.752421 1.079366 19 1 0 -6.737126 -0.445719 1.028486 20 1 0 -5.141646 -0.862019 1.698025 21 6 0 -1.955245 0.192850 2.311842 22 1 0 -1.021083 -0.205261 2.723995 23 1 0 -2.101210 1.191928 2.720500 24 1 0 -2.759069 -0.438718 2.707700 25 6 0 -2.012936 2.704392 0.417394 26 1 0 -2.978454 3.117389 0.094061 27 1 0 -1.980993 2.826379 1.502778 28 6 0 -0.904635 3.550604 -0.243364 29 1 0 -1.017923 3.494002 -1.331553 30 1 0 -1.072564 4.599238 0.034032 31 6 0 1.331221 2.653767 -0.794562 32 1 0 0.939747 2.561852 -1.808716 33 6 0 0.500088 3.147745 0.135981 34 6 0 0.863637 3.361413 1.578219 35 1 0 0.234231 2.757202 2.240433 36 1 0 1.901032 3.111623 1.797926 37 1 0 0.704255 4.407425 1.862554 38 6 0 2.742444 2.178273 -0.629732 39 1 0 3.134279 2.412244 0.363412 40 7 0 -6.048918 -3.725516 -0.655775 41 1 0 -5.417007 -4.481730 -0.916626 42 1 0 -6.414236 -3.904425 0.278926 43 1 0 -6.823441 -3.694281 -1.317784 44 1 0 -5.513075 -2.783338 -0.667727 45 1 0 3.380341 2.706015 -1.349030 46 6 0 2.856783 0.659069 -0.865975 47 1 0 2.188331 0.147858 -0.166028 48 1 0 2.488958 0.434155 -1.876861 49 6 0 4.255112 0.113582 -0.720172 50 6 0 5.241796 0.554801 -1.763046 51 1 0 5.473216 1.619383 -1.664422 52 1 0 6.182692 0.008661 -1.724103 53 1 0 4.820195 0.416545 -2.762969 54 6 0 4.537268 -0.712561 0.300527 55 1 0 3.732621 -0.978684 0.983126 56 6 0 5.848593 -1.333336 0.615142 57 1 0 6.117329 -1.193708 1.662784 58 1 0 6.663295 -0.970240 -0.007026 59 17 0 5.795577 -3.135980 0.380964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2725990 0.0870584 0.0721581 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.2146071700 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000055 0.000010 0.000004 Rot= 1.000000 -0.000006 -0.000003 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96082092 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12311364D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026214 -0.000148288 -0.000023752 2 6 -0.000007322 0.000035096 0.000003293 3 6 -0.000024144 0.000003539 0.000033598 4 6 -0.000011964 0.000001422 0.000004243 5 6 0.000016327 0.000026241 -0.000022775 6 6 0.000018354 0.000035083 0.000105216 7 1 0.000007947 0.000003983 0.000006953 8 1 0.000001314 0.000004747 -0.000015496 9 1 0.000000468 -0.000004688 0.000006182 10 1 -0.000005855 0.000023799 0.000000086 11 1 -0.000012559 0.000008823 0.000009463 12 1 -0.000027716 -0.000013095 -0.000020001 13 6 0.000084314 -0.000056856 -0.000046894 14 1 0.000010049 0.000021693 0.000007939 15 1 -0.000157667 -0.000032668 0.000027897 16 1 0.000037853 0.000089369 -0.000019939 17 6 0.000006071 0.000033525 -0.000011416 18 1 -0.000012694 -0.000043078 -0.000014123 19 1 0.000020487 -0.000000837 0.000003337 20 1 -0.000006153 -0.000009357 0.000013459 21 6 -0.000052123 -0.000149407 -0.000118332 22 1 0.000062129 0.000014994 -0.000006481 23 1 -0.000004248 0.000242042 0.000072118 24 1 -0.000036833 -0.000074511 0.000010506 25 6 0.000016959 0.000032776 0.000017337 26 1 0.000021034 -0.000002666 0.000015327 27 1 0.000003089 0.000005292 -0.000021364 28 6 -0.000002018 -0.000017955 -0.000042866 29 1 0.000006040 -0.000001066 0.000016777 30 1 0.000002426 -0.000006462 0.000004865 31 6 0.000056347 0.000002415 -0.000041438 32 1 -0.000021821 -0.000008786 -0.000083503 33 6 -0.000043772 0.000021957 -0.000059091 34 6 0.000037818 -0.000046626 -0.000068688 35 1 -0.000077868 -0.000152578 0.000105370 36 1 0.000113561 0.000006371 0.000011855 37 1 -0.000055529 0.000214653 0.000075340 38 6 0.000026918 0.000023767 0.000000501 39 1 -0.000005137 -0.000022924 -0.000064737 40 7 0.000184091 0.000478457 0.000074145 41 1 0.000429246 -0.000429805 -0.000155465 42 1 -0.000177589 -0.000113527 0.000539213 43 1 -0.000400175 0.000107267 -0.000390847 44 1 0.000020744 -0.000045842 -0.000074204 45 1 -0.000026107 -0.000017156 0.000030309 46 6 -0.000057327 -0.000008351 0.000071356 47 1 0.000025698 0.000026017 -0.000025125 48 1 0.000007585 0.000016262 0.000055511 49 6 -0.000019301 -0.000035965 0.000052319 50 6 -0.000416972 -0.000217909 0.000462421 51 1 0.000157950 0.000847186 0.000164115 52 1 0.000667995 -0.000460970 0.000063904 53 1 -0.000377042 -0.000112234 -0.000685268 54 6 0.000024863 -0.000003322 -0.000023317 55 1 -0.000031079 -0.000009644 0.000029904 56 6 0.000022599 -0.000015706 -0.000037360 57 1 0.000001858 0.000001188 -0.000006368 58 1 0.000004299 -0.000004822 -0.000004127 59 17 0.000000797 -0.000060864 -0.000011886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847186 RMS 0.000154188 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 = 0.13202 NET REACTION COORDINATE UP TO THIS POINT = 14.12084 # 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 -5.208520 -0.678800 -0.474904 2 6 0 -1.940602 1.260952 0.025267 3 6 0 -1.917742 0.171343 0.808670 4 6 0 -1.802785 -1.200211 0.189094 5 6 0 -3.119120 -2.017547 0.207149 6 6 0 -4.131922 -1.455177 -0.748898 7 1 0 -1.868089 1.094633 -1.050916 8 1 0 -1.456921 -1.116313 -0.846117 9 1 0 -1.045985 -1.784630 0.725842 10 1 0 -2.868677 -3.046627 -0.084344 11 1 0 -3.505893 -2.063550 1.229725 12 1 0 -3.874612 -1.569619 -1.804722 13 6 0 -6.014869 -0.064806 -1.585062 14 1 0 -5.670269 -0.374383 -2.573956 15 1 0 -7.081960 -0.292887 -1.488173 16 1 0 -5.937313 1.025890 -1.534186 17 6 0 -5.655640 -0.311881 0.910082 18 1 0 -5.461116 0.752825 1.078183 19 1 0 -6.736321 -0.446614 1.028721 20 1 0 -5.140073 -0.861105 1.697775 21 6 0 -1.955059 0.192483 2.311774 22 1 0 -1.020117 -0.205435 2.722144 23 1 0 -2.099876 1.192322 2.721195 24 1 0 -2.757643 -0.439776 2.708241 25 6 0 -2.012117 2.704574 0.418532 26 1 0 -2.978328 3.117987 0.097939 27 1 0 -1.977043 2.826315 1.503833 28 6 0 -0.904952 3.550237 -0.244491 29 1 0 -1.019076 3.491761 -1.332459 30 1 0 -1.073074 4.599184 0.031406 31 6 0 1.331185 2.654832 -0.796135 32 1 0 0.939438 2.562925 -1.810370 33 6 0 0.500115 3.148730 0.134622 34 6 0 0.863120 3.360285 1.577701 35 1 0 0.259578 2.724238 2.237509 36 1 0 1.911092 3.145934 1.787743 37 1 0 0.666600 4.397843 1.875245 38 6 0 2.742413 2.179242 -0.631657 39 1 0 3.136081 2.417028 0.359706 40 7 0 -6.049614 -3.725035 -0.655098 41 1 0 -5.417676 -4.482605 -0.921134 42 1 0 -6.411909 -3.906423 0.281872 43 1 0 -6.827781 -3.690229 -1.317355 44 1 0 -5.511967 -2.784914 -0.667753 45 1 0 3.379053 2.703520 -1.354468 46 6 0 2.855883 0.659114 -0.861901 47 1 0 2.189637 0.151060 -0.157653 48 1 0 2.484717 0.429870 -1.870476 49 6 0 4.254638 0.113875 -0.718327 50 6 0 5.239951 0.555937 -1.762297 51 1 0 5.471991 1.622302 -1.662312 52 1 0 6.181983 0.007960 -1.725169 53 1 0 4.814871 0.418287 -2.762913 54 6 0 4.538098 -0.713071 0.301341 55 1 0 3.734499 -0.979562 0.985198 56 6 0 5.849962 -1.333991 0.613386 57 1 0 6.121803 -1.193059 1.660071 58 1 0 6.663078 -0.972047 -0.011593 59 17 0 5.795654 -3.136789 0.381244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2725827 0.0870635 0.0721580 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1864645352 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000017 -0.000004 -0.000027 Rot= 1.000000 -0.000009 -0.000008 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96081886 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12261371D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500354 -0.000164994 0.000030496 2 6 -0.000008616 -0.000004634 0.000041765 3 6 -0.000012894 0.000085676 -0.000057324 4 6 -0.000003963 0.000021459 -0.000016498 5 6 -0.000010747 -0.000034115 0.000022972 6 6 -0.000491347 0.000222644 -0.000036433 7 1 0.000009496 0.000000216 0.000011926 8 1 0.000010184 0.000000653 0.000008315 9 1 0.000020477 0.000004534 0.000007438 10 1 -0.000001150 0.000023994 0.000016433 11 1 0.000020910 0.000006616 -0.000034993 12 1 0.000043137 -0.000009267 0.000028373 13 6 0.000330236 -0.000287841 -0.000152090 14 1 -0.000074122 -0.000092636 0.000082604 15 1 -0.000361243 -0.000063868 -0.000063613 16 1 0.000023332 0.000368917 0.000092851 17 6 0.000013665 0.000061018 0.000063102 18 1 -0.000042799 -0.000151885 -0.000040563 19 1 0.000009694 0.000016773 0.000028968 20 1 -0.000052688 0.000023434 -0.000066270 21 6 0.000174465 0.000406713 0.000021066 22 1 0.000099088 -0.000027683 0.000092044 23 1 -0.000039681 -0.000301443 -0.000123924 24 1 -0.000197903 -0.000088667 0.000081376 25 6 0.000034365 0.000007068 0.000053723 26 1 0.000008307 0.000005811 -0.000012991 27 1 0.000001468 -0.000000216 0.000012393 28 6 -0.000024270 -0.000014736 -0.000071669 29 1 0.000001028 0.000007406 -0.000014919 30 1 0.000005957 0.000015812 0.000006746 31 6 0.000013217 0.000062496 -0.000071456 32 1 0.000014511 -0.000000811 0.000038196 33 6 -0.000099538 0.000029436 0.000025322 34 6 -0.000341370 0.000008889 0.000639202 35 1 0.000565387 0.000580809 -0.000610351 36 1 -0.000340523 0.000126695 0.000099565 37 1 0.000196915 -0.000789837 -0.000202651 38 6 -0.000001666 0.000060056 -0.000122222 39 1 0.000020399 -0.000015935 0.000039340 40 7 -0.000693417 -0.001314435 -0.001211366 41 1 -0.000927954 0.000905995 0.000373738 42 1 0.000152999 0.000130704 -0.000669107 43 1 0.001458703 -0.000095859 0.001421658 44 1 0.000002163 0.000338894 0.000087134 45 1 0.000003216 0.000015821 0.000016973 46 6 -0.000015085 -0.000003766 0.000155552 47 1 0.000011534 -0.000021141 -0.000018291 48 1 0.000005419 0.000022270 -0.000029131 49 6 -0.000039844 0.000013866 0.000062931 50 6 0.000139999 0.000105800 -0.000281889 51 1 -0.000045054 -0.000456772 -0.000042105 52 1 -0.000386750 0.000245933 -0.000076211 53 1 0.000239264 0.000119341 0.000382331 54 6 0.000027364 -0.000011965 0.000044165 55 1 0.000022811 0.000012518 -0.000024521 56 6 0.000071398 -0.000015538 -0.000073320 57 1 -0.000018363 -0.000018365 -0.000006062 58 1 -0.000012405 -0.000000793 0.000034981 59 17 -0.000008068 -0.000071064 0.000006292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458703 RMS 0.000291735 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 = 0.14657 NET REACTION COORDINATE UP TO THIS POINT = 14.26741 # 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 -5.209409 -0.679678 -0.474831 2 6 0 -1.940238 1.262385 0.026011 3 6 0 -1.917895 0.172763 0.809241 4 6 0 -1.803109 -1.198821 0.189515 5 6 0 -3.119337 -2.016551 0.207606 6 6 0 -4.132778 -1.455139 -0.748641 7 1 0 -1.867193 1.096135 -1.050143 8 1 0 -1.457005 -1.114844 -0.845612 9 1 0 -1.046206 -1.783117 0.726365 10 1 0 -2.868482 -3.045555 -0.083545 11 1 0 -3.505940 -2.062382 1.230186 12 1 0 -3.874160 -1.568846 -1.804191 13 6 0 -6.016167 -0.067528 -1.586058 14 1 0 -5.670942 -0.378780 -2.573971 15 1 0 -7.084340 -0.297498 -1.490810 16 1 0 -5.940587 1.024540 -1.535459 17 6 0 -5.657952 -0.313507 0.909856 18 1 0 -5.464666 0.750991 1.078268 19 1 0 -6.738499 -0.449120 1.027943 20 1 0 -5.142615 -0.862644 1.697476 21 6 0 -1.956554 0.194124 2.312453 22 1 0 -1.021317 -0.200900 2.725433 23 1 0 -2.106556 1.192567 2.720729 24 1 0 -2.759053 -0.440189 2.707858 25 6 0 -2.010848 2.706056 0.419176 26 1 0 -2.977239 3.119928 0.099743 27 1 0 -1.973937 2.828180 1.504392 28 6 0 -0.904089 3.550560 -0.245813 29 1 0 -1.018735 3.490849 -1.333679 30 1 0 -1.071518 4.599961 0.029038 31 6 0 1.332818 2.656721 -0.797583 32 1 0 0.941872 2.565726 -1.812204 33 6 0 0.500929 3.148938 0.133417 34 6 0 0.862785 3.358861 1.577068 35 1 0 0.268650 2.713328 2.233649 36 1 0 1.913612 3.158467 1.786943 37 1 0 0.653319 4.391665 1.877852 38 6 0 2.743735 2.180517 -0.632194 39 1 0 3.137480 2.419483 0.358999 40 7 0 -6.047486 -3.726530 -0.655197 41 1 0 -5.421822 -4.481768 -0.934634 42 1 0 -6.397242 -3.914649 0.283952 43 1 0 -6.833042 -3.685768 -1.303568 44 1 0 -5.510050 -2.784901 -0.667336 45 1 0 3.381247 2.702759 -1.355858 46 6 0 2.855609 0.659699 -0.859300 47 1 0 2.190029 0.153250 -0.153190 48 1 0 2.482902 0.428999 -1.867086 49 6 0 4.254113 0.113668 -0.717385 50 6 0 5.239557 0.557211 -1.760880 51 1 0 5.492143 1.615909 -1.642558 52 1 0 6.170696 -0.007820 -1.740786 53 1 0 4.806721 0.446980 -2.760256 54 6 0 4.538565 -0.713902 0.301456 55 1 0 3.735832 -0.980439 0.986184 56 6 0 5.850819 -1.335060 0.611557 57 1 0 6.124255 -1.193731 1.657771 58 1 0 6.663060 -0.973515 -0.014765 59 17 0 5.795369 -3.138006 0.380837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2724878 0.0870562 0.0721445 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1403259692 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000008 0.000017 0.000037 Rot= 1.000000 -0.000008 -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) = -1298.96083534 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12163571D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258784 0.000080296 -0.000054222 2 6 0.000015995 0.000044125 -0.000018498 3 6 -0.000019593 -0.000064963 0.000064383 4 6 0.000010046 0.000026240 0.000025913 5 6 -0.000009357 0.000033366 0.000002629 6 6 0.000231013 -0.000068229 0.000020188 7 1 -0.000012564 -0.000001294 0.000005559 8 1 -0.000005575 -0.000002455 0.000005493 9 1 -0.000012341 0.000002396 -0.000011198 10 1 0.000003330 -0.000013233 0.000003825 11 1 -0.000000387 -0.000001485 -0.000000806 12 1 -0.000030800 -0.000027723 -0.000007412 13 6 -0.000430707 0.000211941 0.000147903 14 1 0.000052030 0.000064195 -0.000065712 15 1 0.000446062 0.000122594 0.000033898 16 1 -0.000011368 -0.000444103 -0.000059168 17 6 -0.000025909 -0.000074184 -0.000047382 18 1 0.000025806 0.000077471 0.000009271 19 1 -0.000040602 -0.000009265 -0.000014023 20 1 0.000032337 -0.000013467 0.000047711 21 6 -0.000245435 -0.000428532 -0.000046141 22 1 -0.000012505 0.000019775 -0.000028101 23 1 0.000016642 0.000358491 0.000129009 24 1 0.000200983 0.000067897 -0.000083406 25 6 0.000018082 0.000019329 0.000010230 26 1 -0.000003959 -0.000006316 -0.000003859 27 1 -0.000004366 -0.000003078 0.000002496 28 6 0.000029638 0.000023611 -0.000000048 29 1 -0.000004088 -0.000000157 0.000006355 30 1 0.000004224 -0.000018594 -0.000009357 31 6 -0.000027596 0.000066580 0.000003950 32 1 0.000005264 0.000008404 0.000043277 33 6 0.000101732 0.000016556 -0.000137801 34 6 0.000245468 0.000035610 -0.000008597 35 1 0.000022000 0.000015925 0.000008165 36 1 -0.000345455 -0.000007270 -0.000090967 37 1 0.000022205 -0.000069988 0.000057714 38 6 0.000069826 0.000026852 -0.000032972 39 1 -0.000021810 -0.000000537 -0.000024722 40 7 0.000357606 0.000367237 0.000150950 41 1 0.000218821 -0.000200264 -0.000148490 42 1 -0.000095852 -0.000006181 0.000309674 43 1 -0.000413096 -0.000024657 -0.000357896 44 1 -0.000046842 -0.000149451 0.000034658 45 1 -0.000032832 -0.000036206 0.000038129 46 6 -0.000024415 0.000003340 0.000071687 47 1 0.000018938 0.000030572 -0.000032550 48 1 0.000012268 0.000007505 0.000032005 49 6 -0.000028700 0.000012237 -0.000002887 50 6 -0.000223908 0.000004408 0.000196018 51 1 0.000066815 0.000298571 0.000057471 52 1 0.000288939 -0.000205375 0.000023961 53 1 -0.000150136 -0.000046786 -0.000205249 54 6 0.000020490 -0.000032139 0.000012577 55 1 -0.000008953 -0.000011735 0.000010283 56 6 0.000009803 -0.000011914 -0.000050022 57 1 -0.000001861 0.000005188 -0.000007292 58 1 -0.000002508 0.000000418 -0.000004293 59 17 0.000005941 -0.000071550 -0.000012310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446062 RMS 0.000125119 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 = 0.13519 NET REACTION COORDINATE UP TO THIS POINT = 14.40260 # 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 -5.209964 -0.680741 -0.475222 2 6 0 -1.940139 1.262877 0.026029 3 6 0 -1.918995 0.173130 0.809367 4 6 0 -1.803748 -1.198433 0.189754 5 6 0 -3.119402 -2.016996 0.208235 6 6 0 -4.132615 -1.456252 -0.748351 7 1 0 -1.867378 1.096440 -1.050098 8 1 0 -1.458237 -1.114342 -0.845547 9 1 0 -1.046286 -1.782272 0.726241 10 1 0 -2.867991 -3.046108 -0.082305 11 1 0 -3.506162 -2.062558 1.230794 12 1 0 -3.875134 -1.571345 -1.804124 13 6 0 -6.015316 -0.066731 -1.585965 14 1 0 -5.672003 -0.378906 -2.574434 15 1 0 -7.082661 -0.290647 -1.488322 16 1 0 -5.933690 1.023442 -1.537021 17 6 0 -5.658411 -0.314284 0.909443 18 1 0 -5.465341 0.750394 1.077567 19 1 0 -6.738871 -0.450287 1.027310 20 1 0 -5.142923 -0.862821 1.697510 21 6 0 -1.957261 0.194359 2.312491 22 1 0 -1.019933 -0.196991 2.723824 23 1 0 -2.109002 1.193551 2.721564 24 1 0 -2.755559 -0.443328 2.708457 25 6 0 -2.009999 2.706708 0.418954 26 1 0 -2.976719 3.120568 0.100503 27 1 0 -1.972007 2.828917 1.504121 28 6 0 -0.903931 3.551317 -0.247301 29 1 0 -1.019538 3.491223 -1.335071 30 1 0 -1.071562 4.600715 0.027300 31 6 0 1.333677 2.659424 -0.800275 32 1 0 0.942982 2.569224 -1.815039 33 6 0 0.501436 3.150278 0.130999 34 6 0 0.863117 3.356722 1.575330 35 1 0 0.266383 2.711966 2.229265 36 1 0 1.911970 3.150726 1.786062 37 1 0 0.658133 4.389104 1.879217 38 6 0 2.744454 2.182779 -0.634403 39 1 0 3.139808 2.426965 0.354756 40 7 0 -6.048068 -3.728317 -0.654474 41 1 0 -5.424207 -4.481849 -0.944766 42 1 0 -6.389096 -3.922102 0.286916 43 1 0 -6.840054 -3.683907 -1.297377 44 1 0 -5.510234 -2.788281 -0.666110 45 1 0 3.381421 2.700205 -1.361804 46 6 0 2.854362 0.660790 -0.853439 47 1 0 2.190731 0.158647 -0.142540 48 1 0 2.478082 0.425021 -1.858664 49 6 0 4.252874 0.114493 -0.714251 50 6 0 5.237581 0.561061 -1.757353 51 1 0 5.510369 1.613899 -1.620916 52 1 0 6.159280 -0.021997 -1.755007 53 1 0 4.794151 0.476890 -2.755817 54 6 0 4.539025 -0.715727 0.301938 55 1 0 3.737870 -0.984245 0.987688 56 6 0 5.852472 -1.336478 0.607646 57 1 0 6.130799 -1.192743 1.652268 58 1 0 6.661798 -0.976190 -0.023215 59 17 0 5.795816 -3.139793 0.380905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723760 0.0870599 0.0721301 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.0942582180 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000042 0.000030 -0.000005 Rot= 1.000000 -0.000012 -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) = -1298.96083657 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12002995D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457473 -0.000191280 0.000107736 2 6 -0.000022032 -0.000058098 0.000045376 3 6 0.000004622 0.000109329 -0.000081236 4 6 -0.000010459 0.000004428 -0.000003691 5 6 0.000021513 -0.000015966 0.000023892 6 6 -0.000433664 0.000122941 -0.000091769 7 1 0.000018941 -0.000005345 -0.000002382 8 1 0.000014864 0.000001159 0.000005266 9 1 0.000015623 0.000003214 0.000011970 10 1 -0.000000891 0.000032177 0.000006191 11 1 0.000001527 0.000010347 -0.000013564 12 1 0.000068438 0.000023318 0.000065136 13 6 0.000612561 -0.000357593 -0.000202046 14 1 -0.000071095 -0.000113676 0.000046563 15 1 -0.000664021 -0.000167409 -0.000020422 16 1 0.000018139 0.000598908 0.000092679 17 6 0.000033926 -0.000016552 -0.000010335 18 1 -0.000012774 0.000030144 -0.000001762 19 1 -0.000082950 0.000003785 0.000031876 20 1 -0.000000032 -0.000015552 -0.000019963 21 6 0.000242042 0.000589935 0.000038877 22 1 0.000100363 -0.000049786 0.000059621 23 1 -0.000040960 -0.000428733 -0.000168698 24 1 -0.000275660 -0.000106466 0.000121308 25 6 0.000007910 0.000009693 0.000003667 26 1 -0.000002528 0.000002402 -0.000009604 27 1 -0.000008405 0.000008362 -0.000003651 28 6 -0.000007267 0.000009710 0.000000411 29 1 0.000014964 0.000002342 0.000019264 30 1 0.000000423 0.000005655 0.000009176 31 6 0.000002464 0.000039699 -0.000065209 32 1 0.000011964 0.000001466 0.000029491 33 6 0.000102322 0.000012761 0.000062874 34 6 0.000082563 -0.000038751 -0.000294616 35 1 -0.000248824 -0.000177462 0.000268418 36 1 0.000141315 -0.000031346 -0.000086099 37 1 -0.000080922 0.000179001 0.000014560 38 6 -0.000009566 0.000034990 -0.000082058 39 1 0.000022807 0.000007128 0.000041657 40 7 -0.000336585 -0.000434314 -0.000879015 41 1 -0.000170899 0.000100082 0.000085474 42 1 -0.000113641 -0.000009613 0.000123244 43 1 0.000612887 -0.000022706 0.000635250 44 1 -0.000000963 0.000362378 0.000012346 45 1 0.000002372 0.000010150 -0.000007647 46 6 -0.000014482 0.000002789 0.000108164 47 1 0.000010833 -0.000007979 0.000003415 48 1 -0.000004285 0.000001324 -0.000026208 49 6 -0.000030564 0.000009439 0.000035052 50 6 0.000218498 0.000164865 -0.000312803 51 1 -0.000124068 -0.000500981 -0.000082977 52 1 -0.000363015 0.000311377 -0.000048891 53 1 0.000267127 0.000058853 0.000445936 54 6 0.000015034 -0.000011371 -0.000010380 55 1 -0.000018935 -0.000001093 0.000018017 56 6 0.000034641 -0.000015046 -0.000063054 57 1 -0.000008930 -0.000014568 -0.000003659 58 1 -0.000001346 0.000001874 0.000021385 59 17 0.000001609 -0.000074341 -0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879015 RMS 0.000185026 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 = 0.14310 NET REACTION COORDINATE UP TO THIS POINT = 14.54570 # 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 -5.209483 -0.680531 -0.474174 2 6 0 -1.939910 1.263422 0.025999 3 6 0 -1.918625 0.174482 0.810188 4 6 0 -1.803555 -1.197733 0.191878 5 6 0 -3.119589 -2.015897 0.210146 6 6 0 -4.132632 -1.455530 -0.747239 7 1 0 -1.866390 1.096095 -1.049952 8 1 0 -1.456872 -1.114802 -0.843105 9 1 0 -1.046743 -1.781288 0.729626 10 1 0 -2.868103 -3.045191 -0.079532 11 1 0 -3.506711 -2.060662 1.232574 12 1 0 -3.872363 -1.569022 -1.802416 13 6 0 -6.015354 -0.068043 -1.585978 14 1 0 -5.672573 -0.382838 -2.573556 15 1 0 -7.084227 -0.293495 -1.488789 16 1 0 -5.935015 1.023805 -1.538183 17 6 0 -5.659451 -0.314255 0.910076 18 1 0 -5.465279 0.750158 1.078267 19 1 0 -6.740246 -0.448923 1.026951 20 1 0 -5.145303 -0.863459 1.698438 21 6 0 -1.957601 0.197255 2.313385 22 1 0 -1.019344 -0.189863 2.726763 23 1 0 -2.116057 1.194673 2.720518 24 1 0 -2.755022 -0.442992 2.709291 25 6 0 -2.010203 2.707514 0.417813 26 1 0 -2.976742 3.120955 0.098371 27 1 0 -1.972947 2.830493 1.502895 28 6 0 -0.904009 3.552026 -0.248354 29 1 0 -1.019953 3.492636 -1.336143 30 1 0 -1.071196 4.601372 0.026998 31 6 0 1.333936 2.661987 -0.803250 32 1 0 0.943335 2.573761 -1.818255 33 6 0 0.501408 3.150339 0.129207 34 6 0 0.862666 3.352432 1.574234 35 1 0 0.267039 2.703300 2.226083 36 1 0 1.912460 3.147505 1.783309 37 1 0 0.655223 4.383611 1.882403 38 6 0 2.744840 2.185223 -0.638138 39 1 0 3.143197 2.435539 0.348360 40 7 0 -6.041833 -3.730543 -0.657884 41 1 0 -5.419756 -4.479511 -0.963447 42 1 0 -6.367982 -3.931519 0.288582 43 1 0 -6.844597 -3.684586 -1.284728 44 1 0 -5.508995 -2.785726 -0.668222 45 1 0 3.380046 2.697677 -1.370550 46 6 0 2.853066 0.661788 -0.848104 47 1 0 2.191921 0.164367 -0.131572 48 1 0 2.472658 0.420254 -1.850449 49 6 0 4.251727 0.114995 -0.711768 50 6 0 5.235194 0.564312 -1.754965 51 1 0 5.510512 1.615121 -1.612810 52 1 0 6.155452 -0.020166 -1.758026 53 1 0 4.789846 0.487234 -2.752455 54 6 0 4.539158 -0.717312 0.302366 55 1 0 3.739036 -0.986606 0.989189 56 6 0 5.853003 -1.338817 0.605197 57 1 0 6.133819 -1.194575 1.649065 58 1 0 6.661131 -0.979441 -0.027673 59 17 0 5.794791 -3.142313 0.380458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722551 0.0870920 0.0721410 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1473097791 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000028 0.000057 0.000027 Rot= 1.000000 0.000007 -0.000000 -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) = -1298.96084069 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12113734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582915 0.000194030 -0.000075844 2 6 0.000030944 0.000061322 -0.000071452 3 6 -0.000013461 -0.000076704 0.000064305 4 6 0.000009542 0.000006005 0.000034637 5 6 0.000023052 0.000055248 0.000007021 6 6 0.000514174 -0.000195058 0.000087966 7 1 -0.000010744 0.000005401 -0.000000851 8 1 -0.000005241 0.000004356 -0.000018617 9 1 -0.000005099 -0.000011458 0.000004892 10 1 -0.000015950 0.000002643 -0.000013397 11 1 -0.000005674 -0.000000920 -0.000006344 12 1 -0.000098085 -0.000022293 -0.000018082 13 6 -0.000379004 0.000222902 0.000182045 14 1 0.000074278 0.000043766 -0.000102286 15 1 0.000431183 0.000110591 0.000024463 16 1 -0.000038736 -0.000425928 -0.000040922 17 6 0.000041600 -0.000013276 -0.000063839 18 1 -0.000003405 0.000065707 0.000036030 19 1 -0.000009799 -0.000020200 -0.000018086 20 1 0.000025189 -0.000023010 0.000038704 21 6 -0.000320899 -0.000491571 -0.000120524 22 1 0.000032698 0.000001288 0.000016198 23 1 0.000051818 0.000484653 0.000172545 24 1 0.000185030 0.000029601 -0.000081131 25 6 0.000014804 0.000024499 -0.000010888 26 1 -0.000022429 0.000010881 -0.000004045 27 1 0.000002649 0.000009883 0.000010757 28 6 0.000013790 0.000030712 0.000002257 29 1 0.000014113 0.000006263 0.000032205 30 1 0.000006796 -0.000031669 -0.000006845 31 6 -0.000028929 0.000048062 -0.000014980 32 1 0.000011254 0.000009739 0.000065194 33 6 0.000055243 -0.000010494 -0.000000626 34 6 0.000038282 -0.000073337 0.000011095 35 1 0.000036349 0.000097843 -0.000002065 36 1 -0.000123613 0.000048877 -0.000036346 37 1 0.000014660 -0.000147286 -0.000083173 38 6 0.000002164 0.000030920 -0.000064449 39 1 0.000008333 -0.000015808 0.000026399 40 7 0.000071831 0.000242507 0.001290030 41 1 -0.000175712 0.000231814 0.000110153 42 1 0.000383030 -0.000079230 -0.000777847 43 1 -0.000205589 0.000008446 -0.000392868 44 1 -0.000014829 -0.000426555 -0.000256923 45 1 -0.000013712 0.000009621 0.000007947 46 6 0.000010146 -0.000001335 0.000082269 47 1 0.000016620 -0.000015668 -0.000024614 48 1 -0.000011062 0.000006494 -0.000028665 49 6 -0.000020352 0.000004413 0.000067071 50 6 0.000053860 0.000084974 0.000005661 51 1 -0.000012718 -0.000120998 -0.000067776 52 1 -0.000136309 0.000073062 0.000001333 53 1 0.000073106 0.000003461 0.000095727 54 6 -0.000007257 -0.000019942 0.000030173 55 1 0.000035276 0.000016759 -0.000034779 56 6 -0.000008886 -0.000017822 -0.000028986 57 1 -0.000000641 0.000009108 0.000012471 58 1 0.000000610 0.000002215 -0.000014615 59 17 -0.000011372 -0.000057504 -0.000037683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290030 RMS 0.000172243 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 = 0.13812 NET REACTION COORDINATE UP TO THIS POINT = 14.68382 # 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 -5.211552 -0.682870 -0.475347 2 6 0 -1.939371 1.265082 0.025586 3 6 0 -1.919736 0.176637 0.810697 4 6 0 -1.803272 -1.195950 0.193659 5 6 0 -3.118897 -2.014499 0.211544 6 6 0 -4.131657 -1.455889 -0.746773 7 1 0 -1.864143 1.097110 -1.050153 8 1 0 -1.455717 -1.113672 -0.841077 9 1 0 -1.046870 -1.778761 0.732783 10 1 0 -2.866947 -3.043971 -0.077055 11 1 0 -3.506858 -2.058525 1.233721 12 1 0 -3.872219 -1.570206 -1.802093 13 6 0 -6.017228 -0.071926 -1.587803 14 1 0 -5.673662 -0.387144 -2.575366 15 1 0 -7.085473 -0.296546 -1.490103 16 1 0 -5.936334 1.019343 -1.541125 17 6 0 -5.661695 -0.315751 0.908612 18 1 0 -5.469445 0.749312 1.076459 19 1 0 -6.742466 -0.452089 1.025462 20 1 0 -5.146955 -0.863817 1.697697 21 6 0 -1.960936 0.200444 2.313797 22 1 0 -1.022284 -0.185489 2.727959 23 1 0 -2.118281 1.199957 2.720513 24 1 0 -2.756968 -0.440424 2.709779 25 6 0 -2.010126 2.709430 0.416430 26 1 0 -2.976036 3.122997 0.095077 27 1 0 -1.974625 2.833210 1.501490 28 6 0 -0.902646 3.553288 -0.248352 29 1 0 -1.018407 3.495725 -1.336245 30 1 0 -1.068386 4.602541 0.028387 31 6 0 1.335033 2.664142 -0.805193 32 1 0 0.944445 2.578921 -1.820435 33 6 0 0.502304 3.149380 0.128662 34 6 0 0.863505 3.347487 1.573964 35 1 0 0.267287 2.698473 2.224811 36 1 0 1.912883 3.141221 1.782242 37 1 0 0.657112 4.377879 1.883468 38 6 0 2.746086 2.187379 -0.641506 39 1 0 3.148040 2.443889 0.342077 40 7 0 -6.040593 -3.731176 -0.655670 41 1 0 -5.421418 -4.478570 -0.968929 42 1 0 -6.359750 -3.938844 0.289733 43 1 0 -6.846232 -3.681368 -1.280294 44 1 0 -5.505451 -2.789743 -0.668474 45 1 0 3.379014 2.694804 -1.379467 46 6 0 2.852696 0.662625 -0.842444 47 1 0 2.194156 0.169777 -0.120275 48 1 0 2.468128 0.415136 -1.841887 49 6 0 4.251486 0.116013 -0.708667 50 6 0 5.234139 0.568524 -1.751318 51 1 0 5.520559 1.614729 -1.597964 52 1 0 6.148419 -0.024906 -1.765638 53 1 0 4.783779 0.507971 -2.747643 54 6 0 4.540336 -0.718773 0.302980 55 1 0 3.741508 -0.989658 0.990490 56 6 0 5.854804 -1.340829 0.601834 57 1 0 6.139727 -1.195669 1.644525 58 1 0 6.660737 -0.982661 -0.034614 59 17 0 5.794526 -3.144419 0.378939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2721892 0.0870827 0.0721230 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1046422052 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000042 0.000053 0.000010 Rot= 1.000000 0.000008 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) = -1298.96084209 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12412951D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634466 -0.000196075 0.000020362 2 6 -0.000019060 -0.000009639 0.000022610 3 6 -0.000022079 0.000059404 -0.000017633 4 6 -0.000009890 0.000010871 0.000030235 5 6 -0.000006002 0.000014010 0.000045791 6 6 -0.000594865 0.000350403 -0.000023315 7 1 0.000005640 -0.000007475 0.000016485 8 1 0.000006646 -0.000006541 -0.000011209 9 1 0.000017486 -0.000002680 -0.000010108 10 1 0.000010419 -0.000017209 -0.000004727 11 1 0.000010930 -0.000005680 -0.000021819 12 1 0.000056054 -0.000021780 0.000019755 13 6 0.000121371 -0.000049925 -0.000089099 14 1 -0.000069889 0.000032136 0.000103940 15 1 -0.000012568 -0.000024002 -0.000019852 16 1 -0.000027016 -0.000021824 -0.000003615 17 6 -0.000143379 -0.000032304 0.000067103 18 1 0.000004625 -0.000088467 -0.000040669 19 1 0.000079987 0.000001414 0.000007606 20 1 -0.000031510 0.000058580 -0.000089102 21 6 0.000259547 0.000613440 0.000169928 22 1 -0.000044736 -0.000007442 -0.000024757 23 1 -0.000020697 -0.000561583 -0.000193211 24 1 -0.000172349 -0.000015204 0.000048503 25 6 0.000003498 0.000053392 -0.000019903 26 1 0.000004114 -0.000008482 0.000013647 27 1 0.000001044 -0.000010687 0.000005589 28 6 0.000018782 0.000029499 -0.000009102 29 1 0.000007386 -0.000008113 0.000026763 30 1 0.000001028 -0.000050218 -0.000003707 31 6 -0.000042097 0.000048137 -0.000057067 32 1 0.000009578 -0.000004308 0.000060393 33 6 -0.000013255 -0.000010031 -0.000121552 34 6 0.000056483 -0.000100267 -0.000152050 35 1 -0.000075687 -0.000088088 0.000063298 36 1 0.000066987 -0.000007539 0.000038790 37 1 -0.000015145 0.000213177 0.000079002 38 6 0.000037077 0.000036161 -0.000068155 39 1 -0.000020076 -0.000043167 -0.000018077 40 7 -0.000224231 -0.000318969 -0.001213892 41 1 0.000121881 -0.000280738 -0.000126288 42 1 -0.000282753 0.000069298 0.000652002 43 1 0.000322891 -0.000036939 0.000435527 44 1 0.000007129 0.000483366 0.000278381 45 1 -0.000032992 -0.000009783 0.000073993 46 6 -0.000062138 0.000004493 0.000107294 47 1 0.000030650 0.000002954 -0.000067503 48 1 0.000024437 0.000031899 0.000015911 49 6 -0.000008425 -0.000003637 0.000049779 50 6 0.000007181 0.000082038 -0.000056667 51 1 -0.000009055 -0.000075695 -0.000036349 52 1 -0.000040450 0.000032114 0.000003238 53 1 0.000050896 -0.000026252 0.000095683 54 6 0.000038148 -0.000008116 -0.000005905 55 1 -0.000017388 0.000002523 0.000015632 56 6 0.000044560 -0.000009380 -0.000047679 57 1 -0.000011853 -0.000002131 -0.000017142 58 1 -0.000013586 0.000009136 0.000030425 59 17 -0.000017750 -0.000068076 -0.000027509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213892 RMS 0.000167711 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 = 0.14045 NET REACTION COORDINATE UP TO THIS POINT = 14.82428 # 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 -5.211079 -0.682569 -0.475308 2 6 0 -1.939788 1.266202 0.025399 3 6 0 -1.920518 0.177980 0.810784 4 6 0 -1.804233 -1.194995 0.194314 5 6 0 -3.119854 -2.013888 0.212333 6 6 0 -4.133094 -1.456049 -0.746361 7 1 0 -1.864346 1.097807 -1.050226 8 1 0 -1.456454 -1.113193 -0.840441 9 1 0 -1.047641 -1.777464 0.733663 10 1 0 -2.867356 -3.043436 -0.075652 11 1 0 -3.507630 -2.057618 1.234500 12 1 0 -3.873009 -1.571721 -1.801511 13 6 0 -6.016351 -0.071621 -1.588136 14 1 0 -5.675731 -0.389790 -2.575399 15 1 0 -7.084604 -0.292037 -1.488518 16 1 0 -5.931337 1.018714 -1.544157 17 6 0 -5.662542 -0.315841 0.908285 18 1 0 -5.469191 0.748772 1.076396 19 1 0 -6.743206 -0.451667 1.024088 20 1 0 -5.148577 -0.864356 1.697133 21 6 0 -1.962052 0.202795 2.313916 22 1 0 -1.021889 -0.177520 2.729546 23 1 0 -2.127631 1.199790 2.719253 24 1 0 -2.755866 -0.442157 2.709302 25 6 0 -2.009840 2.710766 0.415984 26 1 0 -2.975752 3.124594 0.094935 27 1 0 -1.973876 2.834620 1.501042 28 6 0 -0.902313 3.554139 -0.249280 29 1 0 -1.018420 3.496576 -1.337040 30 1 0 -1.067745 4.603241 0.027595 31 6 0 1.335494 2.665808 -0.806958 32 1 0 0.945103 2.581263 -1.822045 33 6 0 0.502614 3.150093 0.127047 34 6 0 0.863502 3.345331 1.572757 35 1 0 0.267977 2.692800 2.221464 36 1 0 1.913270 3.139901 1.780880 37 1 0 0.655364 4.374822 1.886019 38 6 0 2.746473 2.188838 -0.642889 39 1 0 3.149682 2.449099 0.339209 40 7 0 -6.037630 -3.736169 -0.656108 41 1 0 -5.421925 -4.479280 -0.989632 42 1 0 -6.334488 -3.951679 0.297328 43 1 0 -6.858749 -3.685165 -1.258977 44 1 0 -5.508317 -2.789184 -0.668936 45 1 0 3.378648 2.693134 -1.383407 46 6 0 2.852298 0.663274 -0.837527 47 1 0 2.195824 0.173201 -0.111769 48 1 0 2.464988 0.411910 -1.834960 49 6 0 4.251252 0.116634 -0.705961 50 6 0 5.233093 0.570903 -1.748922 51 1 0 5.531046 1.612916 -1.585231 52 1 0 6.141486 -0.032043 -1.773871 53 1 0 4.777112 0.525684 -2.743873 54 6 0 4.541577 -0.719740 0.303935 55 1 0 3.744100 -0.991380 0.992803 56 6 0 5.856577 -1.342538 0.599027 57 1 0 6.145271 -1.196686 1.640570 58 1 0 6.660606 -0.985455 -0.040423 59 17 0 5.793876 -3.146281 0.378060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720341 0.0870921 0.0721116 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.0501407447 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000035 -0.000005 0.000064 Rot= 1.000000 0.000006 -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) = -1298.96083763 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12582929D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775798 0.000268142 0.000073078 2 6 0.000011211 0.000026688 -0.000000317 3 6 0.000004995 0.000016247 0.000009599 4 6 -0.000008555 0.000030556 -0.000000514 5 6 0.000037307 -0.000003573 -0.000008550 6 6 0.000780363 -0.000516052 -0.000183177 7 1 -0.000011973 0.000010369 -0.000012021 8 1 -0.000014775 0.000002822 0.000013638 9 1 -0.000032488 -0.000001542 -0.000011284 10 1 -0.000018510 0.000010802 -0.000016092 11 1 -0.000019708 0.000000407 0.000030839 12 1 -0.000021572 0.000044473 0.000083234 13 6 0.000336959 -0.000224083 0.000009107 14 1 0.000058297 -0.000074920 -0.000070936 15 1 -0.000400462 -0.000122341 0.000037527 16 1 -0.000006930 0.000472246 0.000033340 17 6 0.000085124 0.000075489 -0.000083247 18 1 -0.000043358 0.000051460 0.000028038 19 1 -0.000058893 0.000001404 0.000012912 20 1 0.000038051 -0.000044397 0.000091299 21 6 -0.000262899 -0.000524856 -0.000117941 22 1 -0.000018053 -0.000003719 -0.000012366 23 1 0.000041553 0.000480974 0.000175997 24 1 0.000175705 0.000039139 -0.000057753 25 6 -0.000015964 -0.000029605 -0.000011089 26 1 0.000018817 -0.000003146 0.000009457 27 1 0.000006434 -0.000006450 -0.000010595 28 6 -0.000013167 -0.000010085 -0.000018131 29 1 -0.000015945 -0.000000638 -0.000035324 30 1 -0.000005900 0.000053768 0.000006210 31 6 0.000074014 -0.000013014 -0.000005831 32 1 -0.000028376 -0.000020085 -0.000109913 33 6 -0.000031232 0.000011702 0.000068671 34 6 -0.000050087 -0.000015878 0.000197667 35 1 0.000082776 0.000110059 -0.000050089 36 1 -0.000050390 0.000023091 -0.000003864 37 1 0.000024228 -0.000122677 -0.000070340 38 6 0.000011532 0.000016227 0.000032066 39 1 -0.000026565 -0.000018175 -0.000017996 40 7 0.000211403 -0.000124157 0.001309353 41 1 -0.000443053 0.000641375 0.000204513 42 1 0.000363556 0.000103563 -0.001208361 43 1 0.000014923 -0.000013739 -0.000112296 44 1 -0.000031413 -0.000577827 -0.000181832 45 1 0.000040206 -0.000006507 0.000005341 46 6 -0.000012173 0.000024672 0.000020434 47 1 -0.000031752 0.000002069 -0.000020424 48 1 0.000027131 0.000010254 0.000004053 49 6 0.000012386 0.000024398 0.000000032 50 6 0.000165551 0.000183101 -0.000140122 51 1 -0.000103854 -0.000415101 -0.000124245 52 1 -0.000272000 0.000232528 -0.000023203 53 1 0.000191055 -0.000013155 0.000317696 54 6 0.000017734 -0.000013860 0.000017931 55 1 0.000007215 0.000013882 -0.000020814 56 6 0.000020924 -0.000011196 -0.000037665 57 1 -0.000020265 0.000001085 0.000002971 58 1 -0.000006380 -0.000001251 0.000016197 59 17 -0.000006960 -0.000050964 -0.000034871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309353 RMS 0.000212225 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 = 0.13769 NET REACTION COORDINATE UP TO THIS POINT = 14.96197 # 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 -5.212350 -0.684969 -0.474426 2 6 0 -1.939955 1.268423 0.025413 3 6 0 -1.921966 0.181128 0.812136 4 6 0 -1.804060 -1.192492 0.197631 5 6 0 -3.118665 -2.012695 0.216496 6 6 0 -4.131381 -1.456985 -0.743765 7 1 0 -1.863267 1.098868 -1.049944 8 1 0 -1.456146 -1.111781 -0.837134 9 1 0 -1.047064 -1.773438 0.738005 10 1 0 -2.865208 -3.042514 -0.069905 11 1 0 -3.507254 -2.055180 1.238493 12 1 0 -3.869432 -1.571588 -1.798347 13 6 0 -6.016875 -0.076111 -1.588875 14 1 0 -5.673880 -0.394817 -2.575392 15 1 0 -7.085823 -0.299694 -1.491066 16 1 0 -5.935210 1.015717 -1.545169 17 6 0 -5.665345 -0.316832 0.908379 18 1 0 -5.473152 0.748437 1.075364 19 1 0 -6.746335 -0.453033 1.023500 20 1 0 -5.151804 -0.864168 1.698795 21 6 0 -1.965335 0.207294 2.315155 22 1 0 -1.025371 -0.172841 2.731340 23 1 0 -2.129203 1.206094 2.720051 24 1 0 -2.758508 -0.437283 2.710700 25 6 0 -2.009918 2.713380 0.414331 26 1 0 -2.975541 3.127284 0.092595 27 1 0 -1.974221 2.838381 1.499251 28 6 0 -0.901698 3.555506 -0.251330 29 1 0 -1.017572 3.497332 -1.339096 30 1 0 -1.066374 4.604975 0.024804 31 6 0 1.336575 2.667408 -0.808215 32 1 0 0.947270 2.583932 -1.823982 33 6 0 0.502830 3.150572 0.125729 34 6 0 0.862803 3.344534 1.572007 35 1 0 0.267184 2.691998 2.220209 36 1 0 1.912344 3.139237 1.780435 37 1 0 0.654545 4.373720 1.885374 38 6 0 2.747340 2.190302 -0.642702 39 1 0 3.150053 2.452586 0.338920 40 7 0 -6.032934 -3.738786 -0.660030 41 1 0 -5.415798 -4.477271 -0.996663 42 1 0 -6.331334 -3.960060 0.289711 43 1 0 -6.852424 -3.685785 -1.264859 44 1 0 -5.503693 -2.793662 -0.668863 45 1 0 3.380208 2.692706 -1.383960 46 6 0 2.852673 0.664372 -0.833972 47 1 0 2.196632 0.176042 -0.106588 48 1 0 2.464358 0.410954 -1.830447 49 6 0 4.251687 0.117429 -0.703576 50 6 0 5.232644 0.573125 -1.746613 51 1 0 5.527866 1.615003 -1.584473 52 1 0 6.142051 -0.026639 -1.771264 53 1 0 4.777550 0.525758 -2.740842 54 6 0 4.542561 -0.721197 0.304294 55 1 0 3.745612 -0.993708 0.993395 56 6 0 5.857500 -1.345597 0.596700 57 1 0 6.148313 -1.200301 1.637759 58 1 0 6.660776 -0.989379 -0.044199 59 17 0 5.792347 -3.149289 0.375481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2717961 0.0871031 0.0720993 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.9365741121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000079 0.000071 0.000009 Rot= 1.000000 0.000026 0.000019 -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) = -1298.96084487 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12842541D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372830 -0.000173157 -0.000050013 2 6 -0.000019261 -0.000006762 0.000022737 3 6 -0.000001145 0.000043824 -0.000006996 4 6 0.000005012 -0.000014203 0.000013829 5 6 -0.000031480 -0.000004675 0.000000742 6 6 -0.000367099 0.000279711 0.000172997 7 1 0.000005061 -0.000004317 -0.000002036 8 1 0.000001285 0.000001928 -0.000001380 9 1 0.000003299 0.000006389 -0.000002471 10 1 -0.000003407 0.000033332 0.000012601 11 1 0.000006136 -0.000005992 -0.000030174 12 1 -0.000013321 -0.000018406 -0.000057738 13 6 -0.000283959 0.000152499 -0.000002463 14 1 0.000021497 0.000078708 0.000036595 15 1 0.000287570 0.000056949 -0.000010012 16 1 -0.000026845 -0.000346685 -0.000030015 17 6 -0.000035747 0.000001671 0.000062904 18 1 -0.000018292 -0.000115582 -0.000018824 19 1 0.000126854 -0.000013791 -0.000015401 20 1 -0.000056222 0.000072758 -0.000087958 21 6 0.000162944 0.000425955 0.000053056 22 1 0.000028330 -0.000042221 0.000013688 23 1 -0.000009965 -0.000314305 -0.000119790 24 1 -0.000174043 -0.000048067 0.000069182 25 6 -0.000009336 0.000006742 -0.000005724 26 1 0.000009156 -0.000006044 -0.000004264 27 1 -0.000001421 -0.000004150 -0.000001277 28 6 0.000001173 -0.000006336 0.000007093 29 1 -0.000007966 -0.000003278 -0.000025964 30 1 -0.000000822 0.000026302 0.000004922 31 6 0.000000386 0.000015516 0.000002861 32 1 -0.000001862 -0.000013390 0.000007804 33 6 -0.000004891 0.000000847 0.000032865 34 6 -0.000057561 0.000020050 -0.000032126 35 1 -0.000010634 -0.000003850 -0.000009584 36 1 0.000065360 -0.000011139 0.000022252 37 1 -0.000002032 0.000023447 -0.000003019 38 6 0.000013621 0.000012589 -0.000044427 39 1 0.000021589 -0.000004528 0.000054138 40 7 -0.000194430 0.000159588 0.000066975 41 1 0.000194225 -0.000476651 -0.000124067 42 1 0.000027755 -0.000101632 0.000203999 43 1 -0.000024162 0.000070499 -0.000125429 44 1 0.000011819 0.000306205 -0.000017001 45 1 -0.000015875 -0.000000832 0.000021125 46 6 0.000022146 -0.000012974 0.000038050 47 1 0.000015719 -0.000011838 -0.000029719 48 1 -0.000006411 0.000010111 -0.000034412 49 6 0.000011855 -0.000005884 0.000020155 50 6 -0.000139578 -0.000070145 0.000159523 51 1 0.000045814 0.000258216 0.000038054 52 1 0.000209199 -0.000162958 0.000027716 53 1 -0.000119170 -0.000039365 -0.000243484 54 6 0.000025423 -0.000005603 0.000002049 55 1 0.000004991 0.000006864 -0.000002510 56 6 -0.000003332 -0.000004159 -0.000008656 57 1 -0.000019116 -0.000011741 -0.000009245 58 1 -0.000024392 0.000002233 0.000024978 59 17 -0.000017273 -0.000008270 -0.000036711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476651 RMS 0.000105589 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 = 0.13183 NET REACTION COORDINATE UP TO THIS POINT = 15.09381 # 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 -5.212021 -0.685669 -0.474645 2 6 0 -1.939841 1.269485 0.025807 3 6 0 -1.922513 0.183031 0.813721 4 6 0 -1.804017 -1.191174 0.200538 5 6 0 -3.118614 -2.011598 0.218368 6 6 0 -4.131368 -1.456948 -0.742865 7 1 0 -1.861708 1.098776 -1.049299 8 1 0 -1.454600 -1.111264 -0.833765 9 1 0 -1.047633 -1.771459 0.742494 10 1 0 -2.864167 -3.041424 -0.067101 11 1 0 -3.507782 -2.053903 1.240096 12 1 0 -3.868540 -1.572107 -1.797590 13 6 0 -6.016930 -0.077433 -1.589282 14 1 0 -5.672574 -0.394478 -2.575948 15 1 0 -7.084349 -0.300496 -1.491952 16 1 0 -5.934599 1.012579 -1.544813 17 6 0 -5.666727 -0.318486 0.907848 18 1 0 -5.473289 0.746135 1.076326 19 1 0 -6.747813 -0.453747 1.020841 20 1 0 -5.155160 -0.867168 1.698219 21 6 0 -1.968247 0.211218 2.316752 22 1 0 -1.030586 -0.171689 2.735984 23 1 0 -2.131134 1.210073 2.719175 24 1 0 -2.765727 -0.429723 2.711841 25 6 0 -2.010341 2.714861 0.412989 26 1 0 -2.975599 3.128286 0.089578 27 1 0 -1.975919 2.841261 1.497775 28 6 0 -0.901461 3.556086 -0.252662 29 1 0 -1.016386 3.496521 -1.340480 30 1 0 -1.066280 4.605932 0.021921 31 6 0 1.337061 2.666905 -0.806451 32 1 0 0.948578 2.581783 -1.822280 33 6 0 0.502689 3.151550 0.126069 34 6 0 0.861606 3.348161 1.572142 35 1 0 0.266885 2.695515 2.221146 36 1 0 1.911492 3.145493 1.781438 37 1 0 0.651071 4.377500 1.883690 38 6 0 2.747649 2.190014 -0.639400 39 1 0 3.148284 2.449679 0.343792 40 7 0 -6.027675 -3.741989 -0.661984 41 1 0 -5.404211 -4.482881 -0.982048 42 1 0 -6.340739 -3.955731 0.285042 43 1 0 -6.837398 -3.696010 -1.280044 44 1 0 -5.501654 -2.793176 -0.669864 45 1 0 3.381643 2.694782 -1.377996 46 6 0 2.853822 0.664682 -0.834654 47 1 0 2.196674 0.174183 -0.109805 48 1 0 2.467211 0.413988 -1.832477 49 6 0 4.252761 0.117528 -0.703502 50 6 0 5.233105 0.571885 -1.747443 51 1 0 5.509744 1.621555 -1.601870 52 1 0 6.152806 -0.012790 -1.756272 53 1 0 4.784777 0.499421 -2.743613 54 6 0 4.542807 -0.721639 0.304193 55 1 0 3.745128 -0.993905 0.992597 56 6 0 5.856853 -1.347600 0.597452 57 1 0 6.145803 -1.204785 1.639325 58 1 0 6.661569 -0.990773 -0.041147 59 17 0 5.791093 -3.150843 0.372585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715776 0.0871178 0.0720960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.8513376102 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000027 0.000015 0.000064 Rot= 1.000000 0.000047 0.000022 -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) = -1298.96084524 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12458156D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561004 0.000107583 0.000127435 2 6 0.000009469 -0.000014357 0.000016346 3 6 -0.000030987 0.000014527 0.000035012 4 6 -0.000021769 0.000032572 0.000031164 5 6 0.000000138 0.000001947 -0.000006886 6 6 0.000611417 -0.000291973 -0.000228100 7 1 -0.000007881 -0.000000152 0.000018300 8 1 -0.000009254 -0.000003633 -0.000016262 9 1 -0.000023285 -0.000024395 -0.000014820 10 1 -0.000042374 0.000029997 -0.000027709 11 1 -0.000019327 0.000003659 -0.000004110 12 1 -0.000058306 0.000017170 0.000190262 13 6 0.000831460 -0.000492604 -0.000160136 14 1 -0.000058483 -0.000033646 0.000092092 15 1 -0.000673666 -0.000219552 0.000049949 16 1 -0.000017206 0.000817124 0.000007719 17 6 0.000028553 0.000051955 -0.000074618 18 1 -0.000036997 0.000009637 0.000003659 19 1 -0.000006060 -0.000002518 0.000020834 20 1 0.000028360 -0.000031060 0.000053771 21 6 -0.000266670 -0.000453557 -0.000031129 22 1 -0.000087186 0.000035216 -0.000047195 23 1 0.000060314 0.000335174 0.000143011 24 1 0.000258166 0.000109180 -0.000142783 25 6 -0.000008681 0.000008367 -0.000032035 26 1 0.000001180 -0.000001675 0.000003469 27 1 0.000009614 -0.000005959 0.000008725 28 6 -0.000012614 -0.000001997 -0.000036371 29 1 -0.000010419 -0.000003586 -0.000011988 30 1 -0.000002202 0.000027019 0.000009442 31 6 0.000039709 -0.000015132 0.000026975 32 1 -0.000032594 -0.000004447 -0.000067059 33 6 -0.000027396 0.000030348 0.000037244 34 6 -0.000080061 0.000072988 0.000050094 35 1 0.000007294 0.000006937 -0.000027326 36 1 0.000053703 -0.000024761 0.000020937 37 1 0.000014742 -0.000014210 0.000004890 38 6 0.000001823 0.000013473 0.000027050 39 1 0.000016988 -0.000002530 0.000029742 40 7 0.000035075 0.000650960 0.000413894 41 1 0.000210638 -0.000111548 -0.000088176 42 1 0.000029113 -0.000071425 -0.000016310 43 1 -0.000206009 0.000010715 -0.000206459 44 1 0.000011475 -0.000493737 -0.000097095 45 1 -0.000006125 0.000011566 -0.000001740 46 6 0.000045093 -0.000014770 -0.000019194 47 1 0.000004787 -0.000021326 -0.000000446 48 1 -0.000012618 0.000000798 -0.000029482 49 6 0.000043959 0.000003761 -0.000011276 50 6 0.000000346 -0.000068692 0.000049356 51 1 -0.000011332 0.000037895 0.000037151 52 1 0.000054864 -0.000050775 -0.000000980 53 1 -0.000030678 0.000012357 -0.000114169 54 6 0.000018387 -0.000004021 0.000022140 55 1 0.000014846 0.000013467 -0.000006795 56 6 -0.000034498 -0.000006812 0.000034096 57 1 -0.000010416 0.000004209 0.000011981 58 1 0.000002692 0.000014480 -0.000001365 59 17 -0.000038110 -0.000000236 -0.000054727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831460 RMS 0.000162560 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 = 0.14530 NET REACTION COORDINATE UP TO THIS POINT = 15.23911 # 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 -5.211742 -0.686046 -0.474603 2 6 0 -1.939947 1.268990 0.025878 3 6 0 -1.922832 0.182609 0.813868 4 6 0 -1.803830 -1.191556 0.200686 5 6 0 -3.118082 -2.012328 0.217666 6 6 0 -4.129838 -1.456847 -0.743424 7 1 0 -1.861912 1.097977 -1.049128 8 1 0 -1.454192 -1.111532 -0.833565 9 1 0 -1.047684 -1.772081 0.742676 10 1 0 -2.863645 -3.041699 -0.069138 11 1 0 -3.507895 -2.055654 1.239092 12 1 0 -3.867265 -1.571040 -1.797782 13 6 0 -6.016019 -0.077802 -1.589387 14 1 0 -5.669253 -0.391833 -2.575771 15 1 0 -7.084762 -0.308548 -1.495088 16 1 0 -5.941758 1.015504 -1.542424 17 6 0 -5.665816 -0.318831 0.908039 18 1 0 -5.472046 0.745708 1.076509 19 1 0 -6.746925 -0.453436 1.021935 20 1 0 -5.154204 -0.867878 1.698369 21 6 0 -1.967966 0.210270 2.316663 22 1 0 -1.031901 -0.177952 2.734020 23 1 0 -2.123159 1.210859 2.720842 24 1 0 -2.767070 -0.426999 2.711577 25 6 0 -2.010750 2.714495 0.412514 26 1 0 -2.976178 3.127415 0.088975 27 1 0 -1.976448 2.841213 1.497294 28 6 0 -0.902057 3.555801 -0.253428 29 1 0 -1.016249 3.494715 -1.341218 30 1 0 -1.067821 4.605853 0.019789 31 6 0 1.336885 2.665573 -0.804109 32 1 0 0.948856 2.578504 -1.820071 33 6 0 0.502063 3.152482 0.126882 34 6 0 0.859953 3.351969 1.572985 35 1 0 0.264702 2.700329 2.222684 36 1 0 1.909712 3.149681 1.783536 37 1 0 0.649260 4.381970 1.882748 38 6 0 2.747349 2.188779 -0.635476 39 1 0 3.144822 2.442975 0.350459 40 7 0 -6.029617 -3.740034 -0.660525 41 1 0 -5.400151 -4.486056 -0.958473 42 1 0 -6.362849 -3.942102 0.282474 43 1 0 -6.826037 -3.699916 -1.297105 44 1 0 -5.500319 -2.795455 -0.669873 45 1 0 3.383100 2.698329 -1.369292 46 6 0 2.855325 0.664477 -0.838828 47 1 0 2.195959 0.169517 -0.119029 48 1 0 2.472351 0.419081 -1.839402 49 6 0 4.254113 0.117167 -0.705234 50 6 0 5.235345 0.569263 -1.749039 51 1 0 5.497155 1.624919 -1.615882 52 1 0 6.162929 -0.003821 -1.743982 53 1 0 4.793889 0.477425 -2.747560 54 6 0 4.542468 -0.720604 0.304158 55 1 0 3.743379 -0.991587 0.991423 56 6 0 5.855463 -1.347157 0.600758 57 1 0 6.140212 -1.206870 1.644141 58 1 0 6.662681 -0.988743 -0.033777 59 17 0 5.790693 -3.149994 0.371252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715910 0.0871157 0.0720985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.7892148196 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000021 -0.000040 0.000053 Rot= 1.000000 0.000025 0.000015 -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) = -1298.96084418 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12164864D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460631 -0.000061851 -0.000081812 2 6 -0.000016480 -0.000008219 0.000010619 3 6 0.000030140 0.000046561 -0.000057506 4 6 0.000012079 -0.000021169 -0.000004851 5 6 0.000034088 0.000016499 0.000009783 6 6 -0.000473987 0.000289673 0.000177283 7 1 0.000006075 0.000003532 -0.000023132 8 1 -0.000003474 0.000004237 0.000004463 9 1 0.000017753 0.000020331 0.000002650 10 1 0.000029328 -0.000031013 0.000020320 11 1 0.000005332 -0.000004627 0.000014228 12 1 0.000048052 -0.000011017 -0.000108555 13 6 -0.001034150 0.000664965 0.000189505 14 1 0.000129212 0.000048271 -0.000112379 15 1 0.000825175 0.000239128 -0.000050564 16 1 -0.000014407 -0.001075953 -0.000026968 17 6 -0.000017984 -0.000068328 0.000022173 18 1 0.000004805 0.000015532 -0.000000433 19 1 -0.000007935 -0.000021650 -0.000029510 20 1 -0.000003280 0.000031302 -0.000033604 21 6 0.000266682 0.000516972 0.000064396 22 1 0.000059202 -0.000036129 0.000041076 23 1 -0.000043752 -0.000388004 -0.000160398 24 1 -0.000289773 -0.000108239 0.000134708 25 6 -0.000010313 -0.000008185 -0.000001128 26 1 0.000004432 0.000006084 0.000000774 27 1 0.000001691 0.000003087 -0.000006566 28 6 -0.000005049 -0.000016774 0.000001994 29 1 -0.000006644 0.000005779 -0.000025534 30 1 0.000001927 0.000022384 0.000005984 31 6 0.000008908 -0.000026947 0.000029789 32 1 0.000009560 0.000007637 -0.000010589 33 6 -0.000011787 0.000008623 0.000091311 34 6 -0.000099433 0.000073948 0.000054270 35 1 0.000043110 0.000057126 -0.000053079 36 1 0.000020838 -0.000016232 0.000004146 37 1 0.000017489 -0.000106272 -0.000052351 38 6 0.000006241 -0.000018264 0.000063814 39 1 -0.000000436 0.000015904 -0.000011587 40 7 -0.000091143 -0.000749267 -0.000048135 41 1 -0.000297418 0.000154808 0.000078685 42 1 0.000064958 0.000065024 -0.000250117 43 1 0.000226543 0.000009830 0.000192433 44 1 0.000071965 0.000460146 0.000042000 45 1 0.000004925 -0.000010349 -0.000005991 46 6 0.000023221 -0.000005357 -0.000078549 47 1 -0.000005708 0.000012344 0.000006269 48 1 0.000002697 -0.000006402 0.000009461 49 6 0.000004504 0.000002334 -0.000026689 50 6 0.000178652 0.000062386 -0.000243144 51 1 -0.000029686 -0.000329104 -0.000055824 52 1 -0.000257170 0.000180416 -0.000048375 53 1 0.000167998 0.000059062 0.000330093 54 6 -0.000000875 0.000004304 0.000010386 55 1 0.000005766 0.000000679 -0.000000269 56 6 -0.000037476 -0.000001596 0.000059003 57 1 -0.000002402 -0.000005178 -0.000008864 58 1 -0.000003037 -0.000007213 -0.000004037 59 17 -0.000030180 0.000034431 -0.000051076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075953 RMS 0.000188852 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 = 0.13971 NET REACTION COORDINATE UP TO THIS POINT = 15.37882 # 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 -5.212797 -0.686978 -0.474657 2 6 0 -1.939792 1.270220 0.025613 3 6 0 -1.922132 0.183829 0.813354 4 6 0 -1.803860 -1.190229 0.199709 5 6 0 -3.118006 -2.011218 0.218438 6 6 0 -4.131268 -1.457186 -0.742600 7 1 0 -1.861627 1.099312 -1.049446 8 1 0 -1.455832 -1.109874 -0.835085 9 1 0 -1.046585 -1.770556 0.740452 10 1 0 -2.863253 -3.040855 -0.067520 11 1 0 -3.506865 -2.054030 1.240291 12 1 0 -3.868052 -1.572106 -1.796982 13 6 0 -6.018573 -0.080555 -1.589938 14 1 0 -5.669021 -0.392814 -2.576406 15 1 0 -7.085114 -0.311151 -1.496660 16 1 0 -5.943745 1.009864 -1.541935 17 6 0 -5.667968 -0.320088 0.907682 18 1 0 -5.477006 0.745296 1.075711 19 1 0 -6.748988 -0.457686 1.021161 20 1 0 -5.154731 -0.867506 1.698167 21 6 0 -1.968374 0.211291 2.316311 22 1 0 -1.035366 -0.182963 2.736108 23 1 0 -2.120685 1.211226 2.719353 24 1 0 -2.774423 -0.420889 2.709832 25 6 0 -2.010426 2.715738 0.412270 26 1 0 -2.975533 3.129076 0.088240 27 1 0 -1.976738 2.842459 1.497075 28 6 0 -0.900960 3.556613 -0.252983 29 1 0 -1.014557 3.495818 -1.340930 30 1 0 -1.066366 4.606781 0.020360 31 6 0 1.338163 2.665468 -0.802332 32 1 0 0.950969 2.578978 -1.818791 33 6 0 0.502797 3.152505 0.128268 34 6 0 0.859956 3.352572 1.574491 35 1 0 0.258398 2.708028 2.224967 36 1 0 1.907355 3.141778 1.787244 37 1 0 0.657592 4.384826 1.881081 38 6 0 2.748545 2.188482 -0.633078 39 1 0 3.144009 2.438633 0.354682 40 7 0 -6.028720 -3.742523 -0.659199 41 1 0 -5.393527 -4.493497 -0.930605 42 1 0 -6.387070 -3.931200 0.277362 43 1 0 -6.808123 -3.709731 -1.317012 44 1 0 -5.499261 -2.795339 -0.667172 45 1 0 3.385758 2.701329 -1.363455 46 6 0 2.857284 0.665075 -0.842888 47 1 0 2.195449 0.167205 -0.127292 48 1 0 2.477647 0.423921 -1.845712 49 6 0 4.255581 0.117037 -0.706682 50 6 0 5.238896 0.566601 -1.749670 51 1 0 5.498412 1.622997 -1.620709 52 1 0 6.167245 -0.004440 -1.739584 53 1 0 4.800864 0.469502 -2.748802 54 6 0 4.541662 -0.719604 0.304324 55 1 0 3.741073 -0.989157 0.990432 56 6 0 5.853552 -1.347001 0.603920 57 1 0 6.134579 -1.209497 1.648665 58 1 0 6.663039 -0.987019 -0.026803 59 17 0 5.789563 -3.149290 0.369399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715329 0.0870998 0.0720852 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6516015333 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000009 -0.000065 0.000075 Rot= 1.000000 0.000026 0.000020 -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) = -1298.96084512 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12072005D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560139 0.000115894 0.000018875 2 6 0.000037688 0.000133311 -0.000099785 3 6 -0.000005907 -0.000145305 0.000122221 4 6 0.000009498 0.000015048 -0.000003555 5 6 -0.000037048 -0.000007988 0.000012003 6 6 0.000560515 -0.000280676 -0.000085217 7 1 -0.000013916 0.000012608 0.000000512 8 1 0.000002663 0.000001518 0.000018460 9 1 -0.000040128 0.000009967 -0.000015057 10 1 -0.000026575 0.000039016 -0.000003411 11 1 0.000006557 0.000009467 -0.000018137 12 1 -0.000046519 -0.000004494 0.000024091 13 6 0.000754933 -0.000576181 -0.000098304 14 1 -0.000104831 -0.000000010 0.000147923 15 1 -0.000480133 -0.000170657 0.000066215 16 1 -0.000021465 0.000785612 -0.000019462 17 6 -0.000060584 0.000085773 0.000072718 18 1 -0.000049149 -0.000150864 -0.000020929 19 1 0.000149769 0.000019930 0.000002893 20 1 -0.000064158 0.000057238 -0.000043451 21 6 -0.000454885 -0.000890568 0.000044442 22 1 -0.000270784 0.000128472 -0.000108390 23 1 0.000071287 0.000526350 0.000216890 24 1 0.000577940 0.000278189 -0.000205704 25 6 -0.000010700 -0.000000838 -0.000010397 26 1 0.000019005 -0.000011718 -0.000001630 27 1 -0.000004174 -0.000003854 -0.000011469 28 6 0.000024403 0.000024802 0.000003824 29 1 0.000006146 0.000001787 0.000028671 30 1 0.000007515 -0.000027323 -0.000009995 31 6 -0.000039150 0.000021120 0.000028725 32 1 0.000012531 0.000009313 0.000069814 33 6 0.000017765 -0.000015332 -0.000000699 34 6 -0.000077509 -0.000041094 -0.000132597 35 1 -0.000065060 -0.000059704 0.000017441 36 1 0.000174310 -0.000013099 0.000027450 37 1 -0.000023115 0.000117578 0.000007998 38 6 0.000023770 -0.000003340 0.000017411 39 1 0.000002764 -0.000002883 -0.000013933 40 7 -0.000044436 0.000438684 0.000033545 41 1 -0.000046776 0.000197392 0.000043597 42 1 0.000054094 0.000000716 -0.000290632 43 1 0.000216638 -0.000057302 0.000269059 44 1 -0.000132761 -0.000556078 -0.000071842 45 1 -0.000029978 -0.000014386 0.000015432 46 6 0.000015392 -0.000010097 -0.000026596 47 1 0.000023214 0.000014823 -0.000012845 48 1 -0.000014825 -0.000000905 0.000006627 49 6 0.000010670 -0.000000946 -0.000026904 50 6 0.000041287 0.000026358 -0.000080534 51 1 -0.000014386 -0.000109225 0.000001980 52 1 -0.000044538 0.000035888 -0.000025068 53 1 0.000028487 0.000033046 0.000129028 54 6 -0.000013683 0.000003043 0.000011473 55 1 0.000011244 -0.000011692 -0.000012804 56 6 -0.000036466 0.000003228 0.000055416 57 1 -0.000000743 -0.000000242 -0.000011832 58 1 0.000002580 -0.000008344 -0.000010698 59 17 -0.000028146 0.000028971 -0.000042857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890568 RMS 0.000176598 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 = 0.13721 NET REACTION COORDINATE UP TO THIS POINT = 15.51602 # 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 -5.213720 -0.689046 -0.474500 2 6 0 -1.938900 1.271589 0.024582 3 6 0 -1.923723 0.185249 0.812986 4 6 0 -1.804288 -1.188960 0.200084 5 6 0 -3.117772 -2.010888 0.218949 6 6 0 -4.130434 -1.457638 -0.742561 7 1 0 -1.859047 1.100424 -1.050331 8 1 0 -1.456054 -1.108747 -0.834615 9 1 0 -1.046806 -1.768453 0.741238 10 1 0 -2.862403 -3.040394 -0.066610 11 1 0 -3.506959 -2.053181 1.240661 12 1 0 -3.867303 -1.572176 -1.796830 13 6 0 -6.019695 -0.084081 -1.589785 14 1 0 -5.669272 -0.393949 -2.575890 15 1 0 -7.086866 -0.322375 -1.497712 16 1 0 -5.953331 1.009632 -1.541246 17 6 0 -5.670053 -0.322610 0.907665 18 1 0 -5.480989 0.742748 1.075577 19 1 0 -6.750602 -0.461609 1.021047 20 1 0 -5.156702 -0.869088 1.698445 21 6 0 -1.971756 0.213330 2.315756 22 1 0 -1.040228 -0.183117 2.734912 23 1 0 -2.118553 1.215423 2.719202 24 1 0 -2.777425 -0.416028 2.709658 25 6 0 -2.009972 2.717200 0.410571 26 1 0 -2.974154 3.130510 0.083951 27 1 0 -1.979155 2.844298 1.495386 28 6 0 -0.899075 3.558105 -0.252384 29 1 0 -1.011271 3.498392 -1.340478 30 1 0 -1.064344 4.608066 0.021631 31 6 0 1.339695 2.665303 -0.799968 32 1 0 0.953015 2.578765 -1.816399 33 6 0 0.504123 3.153165 0.129865 34 6 0 0.860642 3.353559 1.576023 35 1 0 0.250074 2.717556 2.226937 36 1 0 1.905248 3.131219 1.791638 37 1 0 0.669441 4.389150 1.879690 38 6 0 2.749683 2.187380 -0.630046 39 1 0 3.143032 2.432139 0.359937 40 7 0 -6.028307 -3.743008 -0.657658 41 1 0 -5.387719 -4.497621 -0.907059 42 1 0 -6.406505 -3.921427 0.273028 43 1 0 -6.793709 -3.717075 -1.331933 44 1 0 -5.497831 -2.798819 -0.665837 45 1 0 3.388843 2.703884 -1.356133 46 6 0 2.858525 0.665075 -0.847456 47 1 0 2.194073 0.163784 -0.136776 48 1 0 2.482407 0.429254 -1.852876 49 6 0 4.256175 0.116352 -0.708609 50 6 0 5.242149 0.565341 -1.749382 51 1 0 5.510233 1.618612 -1.614131 52 1 0 6.165731 -0.013176 -1.743594 53 1 0 4.802787 0.477911 -2.748519 54 6 0 4.539960 -0.719939 0.303303 55 1 0 3.737834 -0.989832 0.987360 56 6 0 5.851318 -1.346742 0.605904 57 1 0 6.128994 -1.210862 1.651730 58 1 0 6.662432 -0.985001 -0.021729 59 17 0 5.789278 -3.148585 0.367910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2714879 0.0870871 0.0720725 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5631598060 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000014 -0.000043 0.000085 Rot= 1.000000 0.000019 0.000017 -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) = -1298.96084509 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12074061D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161101 0.000078606 -0.000037506 2 6 -0.000021314 -0.000133773 0.000077518 3 6 -0.000012395 0.000200883 -0.000149668 4 6 -0.000011735 0.000015122 0.000001308 5 6 0.000066417 0.000018283 0.000012788 6 6 -0.000168670 0.000102254 0.000137307 7 1 0.000010855 -0.000019464 0.000027636 8 1 0.000003622 -0.000008351 -0.000001950 9 1 0.000020564 -0.000012330 0.000022017 10 1 0.000017623 -0.000023535 0.000017067 11 1 -0.000000540 -0.000018594 -0.000007578 12 1 0.000025086 0.000005551 -0.000050099 13 6 -0.001053708 0.000740965 0.000273313 14 1 0.000193981 -0.000042583 -0.000260293 15 1 0.000718660 0.000246410 -0.000050855 16 1 0.000016798 -0.001069080 0.000015218 17 6 0.000038027 -0.000093722 -0.000052355 18 1 0.000028189 0.000077593 0.000007589 19 1 -0.000063422 -0.000021419 -0.000035305 20 1 0.000037009 -0.000012191 0.000047650 21 6 0.000260933 0.000630382 -0.000060956 22 1 0.000180397 -0.000075284 0.000098046 23 1 -0.000049467 -0.000359400 -0.000143259 24 1 -0.000358356 -0.000184119 0.000123766 25 6 0.000012114 0.000029542 -0.000014347 26 1 -0.000018426 0.000001351 0.000003449 27 1 0.000002821 -0.000000945 -0.000000560 28 6 0.000024577 0.000011155 -0.000006152 29 1 -0.000012980 -0.000003863 -0.000009181 30 1 -0.000008798 0.000001765 0.000000072 31 6 0.000072075 -0.000014029 0.000046040 32 1 -0.000021423 0.000009686 -0.000075825 33 6 -0.000017833 0.000005626 0.000082827 34 6 -0.000087725 -0.000032533 0.000114449 35 1 0.000059734 0.000056791 -0.000054225 36 1 0.000048150 0.000031128 0.000018470 37 1 -0.000010121 -0.000066277 -0.000072505 38 6 0.000016049 -0.000006477 0.000068972 39 1 -0.000015547 0.000007340 -0.000045214 40 7 -0.000049322 -0.000778930 -0.000082157 41 1 -0.000356319 0.000382834 0.000074790 42 1 0.000069512 0.000079169 -0.000206238 43 1 0.000214945 -0.000046916 0.000201407 44 1 0.000079793 0.000325890 -0.000010437 45 1 -0.000012043 -0.000014585 -0.000016085 46 6 0.000007267 0.000004794 -0.000055189 47 1 -0.000006971 0.000012662 0.000023388 48 1 -0.000005953 -0.000011870 0.000031533 49 6 0.000001315 -0.000007897 -0.000020961 50 6 -0.000003163 -0.000022265 0.000001979 51 1 -0.000021007 0.000041957 0.000037825 52 1 0.000067918 -0.000014646 -0.000013504 53 1 -0.000018111 0.000012840 -0.000010669 54 6 -0.000018222 0.000005721 -0.000030587 55 1 -0.000027424 -0.000010280 0.000023397 56 6 -0.000011994 -0.000010909 0.000028688 57 1 0.000008405 0.000008177 -0.000002190 58 1 0.000009018 -0.000002592 -0.000009546 59 17 -0.000009966 -0.000025618 -0.000033111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069080 RMS 0.000182262 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 = 0.13702 NET REACTION COORDINATE UP TO THIS POINT = 15.65304 # 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 -5.215858 -0.691346 -0.474241 2 6 0 -1.938496 1.273786 0.023383 3 6 0 -1.923537 0.188332 0.812428 4 6 0 -1.804062 -1.186608 0.200968 5 6 0 -3.117140 -2.009194 0.220579 6 6 0 -4.130998 -1.457998 -0.741192 7 1 0 -1.857707 1.101645 -1.051254 8 1 0 -1.455631 -1.107573 -0.833757 9 1 0 -1.046511 -1.765293 0.743020 10 1 0 -2.860833 -3.038767 -0.064070 11 1 0 -3.506169 -2.051352 1.242314 12 1 0 -3.867201 -1.572785 -1.795402 13 6 0 -6.023210 -0.088543 -1.590281 14 1 0 -5.669757 -0.398206 -2.576398 15 1 0 -7.088766 -0.325909 -1.499033 16 1 0 -5.955255 1.002516 -1.541235 17 6 0 -5.672995 -0.325078 0.907599 18 1 0 -5.485892 0.740926 1.075040 19 1 0 -6.753551 -0.466121 1.020394 20 1 0 -5.158842 -0.870241 1.698995 21 6 0 -1.973355 0.217733 2.315179 22 1 0 -1.043249 -0.180528 2.737737 23 1 0 -2.121483 1.219156 2.716762 24 1 0 -2.783360 -0.409927 2.707625 25 6 0 -2.009410 2.719728 0.408449 26 1 0 -2.972868 3.133393 0.080035 27 1 0 -1.980362 2.847304 1.493262 28 6 0 -0.896967 3.559912 -0.252881 29 1 0 -1.007825 3.500561 -1.341131 30 1 0 -1.061961 4.609896 0.021164 31 6 0 1.341722 2.666099 -0.798316 32 1 0 0.956048 2.580950 -1.815432 33 6 0 0.505505 3.153913 0.131006 34 6 0 0.860813 3.354861 1.577295 35 1 0 0.248191 2.721565 2.228796 36 1 0 1.904780 3.130946 1.793966 37 1 0 0.671424 4.391281 1.878667 38 6 0 2.751023 2.186694 -0.627314 39 1 0 3.142479 2.427397 0.364397 40 7 0 -6.025508 -3.747152 -0.657074 41 1 0 -5.382416 -4.500466 -0.899707 42 1 0 -6.409823 -3.922739 0.270951 43 1 0 -6.785874 -3.725380 -1.336522 44 1 0 -5.497353 -2.799975 -0.664538 45 1 0 3.392234 2.705171 -1.350215 46 6 0 2.859050 0.665127 -0.850050 47 1 0 2.192624 0.161772 -0.142676 48 1 0 2.485155 0.433190 -1.857180 49 6 0 4.256122 0.115624 -0.709651 50 6 0 5.244991 0.568072 -1.746257 51 1 0 5.525493 1.616508 -1.596285 52 1 0 6.161964 -0.021434 -1.750228 53 1 0 4.802657 0.500097 -2.745904 54 6 0 4.537786 -0.722543 0.301273 55 1 0 3.734211 -0.994347 0.982879 56 6 0 5.849084 -1.348400 0.605815 57 1 0 6.124823 -1.212953 1.652181 58 1 0 6.660859 -0.985283 -0.020139 59 17 0 5.789027 -3.149994 0.366321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712890 0.0870807 0.0720485 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3877176016 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000020 0.000046 0.000090 Rot= 1.000000 0.000011 0.000019 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96084725 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12030980D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087774 -0.000124579 -0.000020245 2 6 0.000047940 0.000181001 -0.000116013 3 6 -0.000006938 -0.000179748 0.000140421 4 6 0.000011057 0.000033585 0.000015265 5 6 -0.000012710 0.000038183 0.000017159 6 6 0.000055468 -0.000009665 -0.000030714 7 1 -0.000011742 0.000013635 -0.000016684 8 1 0.000004235 0.000000510 -0.000005608 9 1 -0.000007156 -0.000001534 -0.000011859 10 1 -0.000014031 0.000007039 -0.000013899 11 1 0.000001721 0.000009718 0.000024083 12 1 -0.000022892 -0.000002012 0.000010369 13 6 0.000666155 -0.000547280 -0.000194231 14 1 -0.000186845 0.000066521 0.000247679 15 1 -0.000305785 -0.000117813 0.000034474 16 1 -0.000026139 0.000617303 -0.000036723 17 6 -0.000084505 0.000006795 0.000059439 18 1 -0.000016027 -0.000053266 -0.000007349 19 1 0.000072724 0.000019251 0.000009690 20 1 -0.000022083 0.000032721 -0.000045916 21 6 -0.000399124 -0.000727617 0.000141121 22 1 -0.000286456 0.000140558 -0.000127264 23 1 0.000066895 0.000355986 0.000156782 24 1 0.000539327 0.000265784 -0.000188620 25 6 -0.000003414 0.000011734 -0.000022399 26 1 0.000006556 -0.000008893 0.000010227 27 1 0.000004420 -0.000003991 -0.000002665 28 6 0.000003111 -0.000000774 -0.000016276 29 1 -0.000011863 -0.000008912 -0.000006897 30 1 -0.000005547 0.000013262 0.000002276 31 6 0.000017294 -0.000001223 -0.000014991 32 1 0.000015724 -0.000009222 0.000034510 33 6 -0.000052753 0.000000171 -0.000027880 34 6 -0.000087570 -0.000039622 0.000041234 35 1 0.000049578 0.000001070 -0.000064482 36 1 0.000084669 0.000006265 0.000063582 37 1 -0.000004632 0.000040524 0.000007737 38 6 0.000000118 -0.000005098 0.000044588 39 1 -0.000008442 0.000013580 -0.000041645 40 7 0.000016458 0.000577902 -0.000156988 41 1 0.000264816 -0.000181047 -0.000042365 42 1 -0.000101274 -0.000088226 0.000268914 43 1 -0.000087387 0.000000921 -0.000025883 44 1 -0.000059358 -0.000289053 -0.000074227 45 1 -0.000005982 -0.000009246 -0.000018321 46 6 -0.000008133 0.000000159 -0.000018332 47 1 -0.000006121 0.000014228 0.000027540 48 1 0.000000555 -0.000014219 0.000028282 49 6 -0.000037769 -0.000000044 0.000015081 50 6 0.000085734 0.000100170 -0.000130613 51 1 -0.000061866 -0.000165606 -0.000020913 52 1 -0.000057926 0.000099509 -0.000034342 53 1 0.000109241 -0.000002312 0.000194798 54 6 -0.000037648 -0.000000062 -0.000041943 55 1 -0.000019952 -0.000007111 0.000017848 56 6 -0.000024781 -0.000016730 -0.000005525 57 1 0.000013777 0.000009693 0.000020924 58 1 0.000032945 0.000002659 -0.000023314 59 17 0.000002104 -0.000065533 -0.000028896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727617 RMS 0.000145643 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 = 0.13635 NET REACTION COORDINATE UP TO THIS POINT = 15.78939 # 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 -5.216422 -0.693713 -0.473889 2 6 0 -1.938193 1.276538 0.022737 3 6 0 -1.925924 0.191188 0.812606 4 6 0 -1.804617 -1.183944 0.202161 5 6 0 -3.116689 -2.008062 0.222607 6 6 0 -4.130582 -1.458814 -0.740076 7 1 0 -1.855573 1.104021 -1.051755 8 1 0 -1.456271 -1.105136 -0.832639 9 1 0 -1.046185 -1.761158 0.744594 10 1 0 -2.859313 -3.037760 -0.060631 11 1 0 -3.505729 -2.049012 1.244440 12 1 0 -3.866295 -1.573667 -1.794113 13 6 0 -6.023774 -0.092753 -1.590609 14 1 0 -5.672604 -0.403532 -2.576048 15 1 0 -7.089686 -0.332314 -1.498247 16 1 0 -5.959017 1.000360 -1.544335 17 6 0 -5.675487 -0.327604 0.907503 18 1 0 -5.489649 0.738656 1.075016 19 1 0 -6.755959 -0.469755 1.019402 20 1 0 -5.161424 -0.872068 1.699345 21 6 0 -1.978035 0.221682 2.315245 22 1 0 -1.047317 -0.172595 2.737721 23 1 0 -2.127104 1.224225 2.716597 24 1 0 -2.783638 -0.407881 2.707942 25 6 0 -2.008786 2.722678 0.407021 26 1 0 -2.971942 3.136617 0.078136 27 1 0 -1.979745 2.851008 1.491744 28 6 0 -0.895686 3.561621 -0.254608 29 1 0 -1.005977 3.501123 -1.342849 30 1 0 -1.060135 4.612025 0.018212 31 6 0 1.343078 2.666823 -0.797909 32 1 0 0.958256 2.581520 -1.815168 33 6 0 0.506309 3.155243 0.130530 34 6 0 0.860184 3.355926 1.577327 35 1 0 0.254882 2.713859 2.227379 36 1 0 1.906708 3.143038 1.792976 37 1 0 0.659526 4.389530 1.881850 38 6 0 2.751948 2.186714 -0.625909 39 1 0 3.142351 2.425955 0.366570 40 7 0 -6.022107 -3.749627 -0.656066 41 1 0 -5.377747 -4.502042 -0.900032 42 1 0 -6.403369 -3.926782 0.272890 43 1 0 -6.784204 -3.729839 -1.333400 44 1 0 -5.495458 -2.802869 -0.665110 45 1 0 3.394133 2.705808 -1.347493 46 6 0 2.859782 0.665459 -0.850668 47 1 0 2.192482 0.161177 -0.144784 48 1 0 2.487115 0.435079 -1.858593 49 6 0 4.256647 0.115821 -0.709309 50 6 0 5.248039 0.573848 -1.741122 51 1 0 5.530278 1.620470 -1.582600 52 1 0 6.163946 -0.017187 -1.747970 53 1 0 4.807406 0.514391 -2.741897 54 6 0 4.536359 -0.726297 0.298892 55 1 0 3.731385 -1.001535 0.977418 56 6 0 5.847586 -1.351671 0.604651 57 1 0 6.121957 -1.216721 1.651448 58 1 0 6.659917 -0.987708 -0.020086 59 17 0 5.788985 -3.153024 0.364212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710494 0.0870808 0.0720230 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2462191104 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000033 0.000101 0.000117 Rot= 1.000000 0.000015 0.000015 -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) = -1298.96085070 A.U. after 11 cycles NFock= 11 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 0.12028467D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183110 0.000182699 -0.000005220 2 6 -0.000034700 -0.000159804 0.000112134 3 6 -0.000000959 0.000248846 -0.000150174 4 6 -0.000003924 0.000009026 0.000012178 5 6 0.000041794 0.000004812 0.000022033 6 6 0.000157885 -0.000078918 0.000008648 7 1 0.000007464 -0.000015623 0.000035247 8 1 -0.000006651 -0.000006020 0.000014741 9 1 -0.000015552 -0.000003773 -0.000003112 10 1 -0.000002765 0.000001406 -0.000001428 11 1 -0.000011208 -0.000016711 -0.000029980 12 1 0.000024252 0.000003829 -0.000003525 13 6 -0.000478232 0.000476217 0.000304516 14 1 0.000225642 -0.000108258 -0.000314568 15 1 0.000177167 0.000082837 0.000009247 16 1 0.000032727 -0.000540470 0.000048419 17 6 0.000007374 0.000040893 -0.000008072 18 1 -0.000017679 -0.000081459 -0.000022586 19 1 0.000063523 0.000003368 -0.000013194 20 1 -0.000009980 0.000012570 0.000002322 21 6 0.000335056 0.000762915 -0.000178913 22 1 0.000304070 -0.000144466 0.000124913 23 1 -0.000072839 -0.000326655 -0.000141652 24 1 -0.000528494 -0.000296468 0.000201074 25 6 0.000004281 0.000019652 -0.000016836 26 1 -0.000004343 -0.000006618 0.000004579 27 1 0.000000901 -0.000012827 0.000003591 28 6 0.000015698 0.000014669 -0.000026799 29 1 -0.000014491 -0.000004788 -0.000011833 30 1 -0.000008869 -0.000000864 0.000001177 31 6 0.000055005 -0.000007919 0.000023042 32 1 -0.000028490 -0.000003483 -0.000065139 33 6 -0.000050688 0.000033016 0.000051212 34 6 -0.000157210 0.000051924 0.000108302 35 1 0.000081382 0.000063458 -0.000114962 36 1 0.000067727 -0.000011975 0.000039151 37 1 0.000031154 -0.000111649 -0.000036292 38 6 0.000003722 0.000008393 0.000054342 39 1 -0.000008404 0.000007618 -0.000030010 40 7 0.000236361 -0.000324736 -0.000193617 41 1 0.000004340 0.000068675 -0.000033250 42 1 -0.000131192 0.000032129 0.000315536 43 1 -0.000171327 0.000030289 -0.000126242 44 1 0.000054423 0.000159963 0.000039865 45 1 -0.000002183 0.000002191 -0.000019738 46 6 -0.000007474 -0.000000463 0.000002715 47 1 -0.000012403 0.000005858 0.000018161 48 1 -0.000000948 -0.000015822 0.000010688 49 6 -0.000001525 -0.000020872 0.000047616 50 6 0.000074169 0.000098562 -0.000043824 51 1 -0.000038268 -0.000103836 -0.000032449 52 1 -0.000031405 0.000052912 -0.000023076 53 1 0.000063408 -0.000018070 0.000122034 54 6 -0.000029511 0.000024191 -0.000071856 55 1 -0.000036179 0.000005196 0.000031570 56 6 -0.000009710 -0.000020648 -0.000009536 57 1 0.000015759 0.000025713 0.000027036 58 1 0.000036115 0.000014314 -0.000020248 59 17 -0.000010687 -0.000104945 -0.000047956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762915 RMS 0.000135919 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 = 0.13804 NET REACTION COORDINATE UP TO THIS POINT = 15.92743 # 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 -5.218260 -0.694892 -0.473921 2 6 0 -1.938034 1.277560 0.023223 3 6 0 -1.925327 0.193058 0.813514 4 6 0 -1.804163 -1.182647 0.204114 5 6 0 -3.116260 -2.006607 0.223912 6 6 0 -4.129906 -1.458049 -0.739280 7 1 0 -1.855020 1.104283 -1.051043 8 1 0 -1.454931 -1.104655 -0.830400 9 1 0 -1.046484 -1.759736 0.747644 10 1 0 -2.858613 -3.036273 -0.059071 11 1 0 -3.506101 -2.047719 1.245364 12 1 0 -3.865029 -1.573173 -1.793145 13 6 0 -6.025454 -0.094404 -1.590912 14 1 0 -5.669841 -0.404562 -2.576668 15 1 0 -7.090905 -0.333409 -1.500116 16 1 0 -5.958791 0.996636 -1.542618 17 6 0 -5.677181 -0.328666 0.907274 18 1 0 -5.489544 0.736897 1.075116 19 1 0 -6.757717 -0.468898 1.018505 20 1 0 -5.164896 -0.874343 1.699428 21 6 0 -1.979306 0.224642 2.316138 22 1 0 -1.049368 -0.170776 2.742516 23 1 0 -2.131350 1.226470 2.715378 24 1 0 -2.789377 -0.404349 2.707455 25 6 0 -2.008266 2.723981 0.406620 26 1 0 -2.971773 3.137821 0.078664 27 1 0 -1.977565 2.853072 1.491235 28 6 0 -0.895615 3.561883 -0.256922 29 1 0 -1.006177 3.499148 -1.345050 30 1 0 -1.060091 4.612802 0.013795 31 6 0 1.343419 2.667355 -0.798879 32 1 0 0.958918 2.581905 -1.816417 33 6 0 0.506285 3.156171 0.129057 34 6 0 0.858866 3.355810 1.576441 35 1 0 0.271314 2.693580 2.223664 36 1 0 1.911628 3.167590 1.787402 37 1 0 0.633090 4.382434 1.888594 38 6 0 2.752218 2.187336 -0.626239 39 1 0 3.142467 2.427636 0.366057 40 7 0 -6.019742 -3.752084 -0.656280 41 1 0 -5.375796 -4.500975 -0.910874 42 1 0 -6.391325 -3.934149 0.276237 43 1 0 -6.788994 -3.731058 -1.326030 44 1 0 -5.495626 -2.803228 -0.665419 45 1 0 3.394060 2.705841 -1.348522 46 6 0 2.860553 0.665843 -0.849660 47 1 0 2.193483 0.161839 -0.143336 48 1 0 2.487930 0.434457 -1.857391 49 6 0 4.257667 0.116708 -0.707887 50 6 0 5.249872 0.578978 -1.736860 51 1 0 5.519807 1.629085 -1.582561 52 1 0 6.172209 -0.001583 -1.735826 53 1 0 4.815344 0.509570 -2.739330 54 6 0 4.536344 -0.728610 0.297917 55 1 0 3.730478 -1.006376 0.974392 56 6 0 5.847309 -1.354530 0.603903 57 1 0 6.121263 -1.220271 1.650931 58 1 0 6.660086 -0.990547 -0.020270 59 17 0 5.788351 -3.155716 0.362441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708918 0.0870802 0.0720063 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1170216014 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000010 0.000053 0.000079 Rot= 1.000000 0.000008 0.000011 -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) = -1298.96084809 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12009360D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583010 -0.000408140 -0.000009286 2 6 0.000044035 0.000198329 -0.000106727 3 6 -0.000022414 -0.000245942 0.000214009 4 6 0.000019725 0.000050727 0.000039407 5 6 -0.000015100 0.000048567 0.000042430 6 6 -0.000561985 0.000222501 0.000020680 7 1 -0.000013336 0.000004219 -0.000023624 8 1 0.000011055 -0.000007184 -0.000015551 9 1 0.000015218 -0.000009401 -0.000004012 10 1 0.000003951 -0.000022878 -0.000018063 11 1 0.000008948 0.000006676 0.000028006 12 1 0.000006495 0.000037094 -0.000010982 13 6 0.000648576 -0.000742654 -0.000528721 14 1 -0.000382795 0.000176691 0.000519019 15 1 -0.000160837 -0.000073018 -0.000050661 16 1 -0.000062621 0.000710482 -0.000054138 17 6 -0.000060057 -0.000131964 0.000028847 18 1 0.000024357 0.000131419 0.000027659 19 1 -0.000098755 -0.000008017 0.000015889 20 1 0.000036922 0.000008898 -0.000013126 21 6 -0.000463777 -0.000879433 0.000292631 22 1 -0.000450147 0.000199260 -0.000218773 23 1 0.000102618 0.000322592 0.000168679 24 1 0.000744807 0.000406364 -0.000290570 25 6 0.000004162 0.000012153 -0.000007993 26 1 -0.000004873 -0.000004999 0.000003386 27 1 0.000000870 -0.000007477 0.000001117 28 6 -0.000014660 -0.000017067 -0.000061498 29 1 -0.000001313 -0.000000395 0.000009459 30 1 0.000001207 0.000005815 0.000017997 31 6 0.000007442 0.000010747 -0.000045771 32 1 0.000016245 0.000000391 0.000035306 33 6 -0.000058776 0.000028667 -0.000005687 34 6 -0.000120690 0.000070046 0.000344750 35 1 0.000283496 0.000324618 -0.000301043 36 1 -0.000292275 0.000036177 0.000036873 37 1 0.000159615 -0.000455850 -0.000099842 38 6 -0.000011222 0.000017886 0.000024505 39 1 -0.000008381 -0.000007254 -0.000020010 40 7 -0.000181894 0.000200140 0.000030512 41 1 0.000120151 -0.000119698 0.000012673 42 1 0.000057379 -0.000020440 -0.000135961 43 1 0.000065633 0.000040666 0.000110355 44 1 -0.000016460 -0.000101016 -0.000012761 45 1 0.000007946 0.000003370 -0.000000283 46 6 -0.000006029 0.000016671 0.000009426 47 1 -0.000008010 0.000004452 -0.000002943 48 1 0.000006521 -0.000001554 0.000004400 49 6 0.000021883 -0.000013350 0.000063883 50 6 0.000027509 0.000021472 0.000101209 51 1 0.000036371 0.000097201 -0.000003432 52 1 0.000035246 -0.000066982 -0.000007625 53 1 -0.000051273 -0.000030077 -0.000091598 54 6 -0.000015959 0.000019094 -0.000047480 55 1 -0.000023522 0.000019337 0.000027821 56 6 0.000003343 -0.000022340 -0.000000364 57 1 0.000006229 0.000018226 0.000015536 58 1 0.000017318 0.000011741 -0.000003082 59 17 -0.000021122 -0.000085557 -0.000054854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879433 RMS 0.000193549 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 = 0.14240 NET REACTION COORDINATE UP TO THIS POINT = 16.06984 # 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 -5.215797 -0.694069 -0.473653 2 6 0 -1.939604 1.277593 0.023635 3 6 0 -1.927585 0.193011 0.814436 4 6 0 -1.805159 -1.182614 0.205390 5 6 0 -3.116811 -2.007506 0.224777 6 6 0 -4.130580 -1.459210 -0.738887 7 1 0 -1.857070 1.103957 -1.050639 8 1 0 -1.455308 -1.104732 -0.828942 9 1 0 -1.047208 -1.758998 0.749418 10 1 0 -2.858426 -3.037147 -0.057940 11 1 0 -3.506665 -2.048571 1.246262 12 1 0 -3.864994 -1.573831 -1.792670 13 6 0 -6.022516 -0.093306 -1.591312 14 1 0 -5.673570 -0.406935 -2.576211 15 1 0 -7.088662 -0.328810 -1.497824 16 1 0 -5.954281 0.999622 -1.547440 17 6 0 -5.676272 -0.328028 0.907355 18 1 0 -5.488042 0.737927 1.076016 19 1 0 -6.757434 -0.467925 1.017457 20 1 0 -5.164165 -0.874048 1.699527 21 6 0 -1.979661 0.224988 2.316875 22 1 0 -1.046611 -0.163143 2.739013 23 1 0 -2.134496 1.226951 2.717814 24 1 0 -2.780463 -0.409317 2.710041 25 6 0 -2.008890 2.724112 0.406799 26 1 0 -2.972743 3.138311 0.080215 27 1 0 -1.976363 2.853310 1.491362 28 6 0 -0.896633 3.561127 -0.258481 29 1 0 -1.007803 3.497031 -1.346453 30 1 0 -1.060847 4.612396 0.011132 31 6 0 1.343069 2.667977 -0.800507 32 1 0 0.958900 2.582382 -1.818133 33 6 0 0.505431 3.155928 0.127444 34 6 0 0.857733 3.354877 1.575005 35 1 0 0.277460 2.686322 2.220740 36 1 0 1.911861 3.175922 1.784806 37 1 0 0.623463 4.377792 1.889745 38 6 0 2.752217 2.189120 -0.627461 39 1 0 3.143119 2.432800 0.363701 40 7 0 -6.017777 -3.752246 -0.657258 41 1 0 -5.378679 -4.497781 -0.933078 42 1 0 -6.367956 -3.945264 0.280871 43 1 0 -6.801321 -3.725366 -1.308872 44 1 0 -5.494413 -2.803075 -0.667644 45 1 0 3.392927 2.705869 -1.351940 46 6 0 2.861294 0.667055 -0.846356 47 1 0 2.195548 0.164900 -0.137502 48 1 0 2.487095 0.432332 -1.852680 49 6 0 4.258765 0.118206 -0.705333 50 6 0 5.249508 0.579608 -1.735901 51 1 0 5.504889 1.635562 -1.595051 52 1 0 6.179556 0.011142 -1.723309 53 1 0 4.819600 0.490581 -2.739290 54 6 0 4.537811 -0.728078 0.299587 55 1 0 3.732370 -1.005146 0.976901 56 6 0 5.848273 -1.356096 0.603939 57 1 0 6.123368 -1.223230 1.650829 58 1 0 6.661027 -0.992716 -0.020512 59 17 0 5.787135 -3.157065 0.360801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708368 0.0870981 0.0720130 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1863375905 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000095 0.000033 0.000016 Rot= 1.000000 0.000016 -0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96084563 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12069271D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971638 0.000511576 -0.000008493 2 6 -0.000039589 -0.000143516 0.000101490 3 6 0.000011376 0.000265008 -0.000206857 4 6 -0.000046849 -0.000035393 0.000012298 5 6 0.000013427 -0.000039960 -0.000030901 6 6 0.000888290 -0.000406854 -0.000090602 7 1 0.000011009 0.000004693 0.000002222 8 1 -0.000013050 0.000006842 -0.000004084 9 1 -0.000024841 -0.000005145 -0.000008680 10 1 -0.000020200 0.000027578 0.000001040 11 1 -0.000021497 -0.000005297 -0.000004238 12 1 -0.000002348 -0.000011545 0.000010304 13 6 -0.000233804 0.000641775 0.000559906 14 1 0.000372876 -0.000196697 -0.000522825 15 1 -0.000130316 -0.000043438 0.000089861 16 1 0.000054670 -0.000474763 0.000056966 17 6 -0.000000105 0.000211978 0.000027146 18 1 -0.000076698 -0.000247623 -0.000058988 19 1 0.000239362 0.000007505 -0.000008679 20 1 -0.000071784 0.000032015 -0.000028606 21 6 0.000468704 0.001026475 -0.000252438 22 1 0.000509518 -0.000234363 0.000246440 23 1 -0.000091800 -0.000386842 -0.000211902 24 1 -0.000835215 -0.000482057 0.000349760 25 6 -0.000006275 -0.000004076 -0.000004617 26 1 0.000018804 -0.000003505 -0.000000799 27 1 -0.000009646 -0.000000029 -0.000005438 28 6 -0.000022900 -0.000013047 -0.000016152 29 1 0.000003850 0.000007351 0.000001341 30 1 0.000003684 -0.000004311 0.000007680 31 6 -0.000017750 0.000008798 -0.000016572 32 1 0.000006996 0.000000388 0.000028679 33 6 -0.000015288 0.000003585 -0.000062203 34 6 0.000004998 0.000006912 -0.000100971 35 1 -0.000071256 -0.000045811 0.000028113 36 1 0.000037939 -0.000063486 0.000020297 37 1 0.000018518 0.000111041 0.000062041 38 6 0.000000478 0.000026749 -0.000011606 39 1 0.000000598 -0.000006452 0.000017162 40 7 0.000411255 0.000024195 0.000201890 41 1 0.000098346 -0.000097392 -0.000130521 42 1 -0.000103544 0.000042518 0.000217550 43 1 -0.000363443 0.000045815 -0.000324521 44 1 -0.000015147 -0.000054408 0.000074586 45 1 0.000008554 0.000012140 0.000005421 46 6 0.000027524 0.000002123 0.000044998 47 1 -0.000015074 -0.000014078 -0.000004218 48 1 0.000001439 0.000001154 -0.000041793 49 6 0.000015871 0.000009279 0.000049042 50 6 0.000108993 0.000032089 -0.000081391 51 1 -0.000003127 -0.000166738 -0.000014019 52 1 -0.000139349 0.000067029 -0.000047404 53 1 0.000066237 0.000032203 0.000092552 54 6 0.000017407 0.000026299 0.000019526 55 1 -0.000015977 0.000004572 0.000005023 56 6 -0.000015137 -0.000007019 0.000012507 57 1 -0.000011512 0.000015492 0.000028159 58 1 0.000035503 0.000019457 -0.000015604 59 17 -0.000051066 -0.000040787 -0.000058878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026475 RMS 0.000208223 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 = 0.13368 NET REACTION COORDINATE UP TO THIS POINT = 16.20352 # 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 -5.216570 -0.693578 -0.474301 2 6 0 -1.939174 1.276123 0.023946 3 6 0 -1.925752 0.192313 0.815254 4 6 0 -1.804181 -1.183933 0.206988 5 6 0 -3.116517 -2.007618 0.225191 6 6 0 -4.128442 -1.458191 -0.739178 7 1 0 -1.856935 1.101866 -1.050274 8 1 0 -1.453322 -1.106853 -0.827064 9 1 0 -1.047566 -1.760995 0.752042 10 1 0 -2.858940 -3.037391 -0.057582 11 1 0 -3.507583 -2.048495 1.246294 12 1 0 -3.862844 -1.573131 -1.792866 13 6 0 -6.020645 -0.090000 -1.591334 14 1 0 -5.668158 -0.403782 -2.577022 15 1 0 -7.088137 -0.323545 -1.499047 16 1 0 -5.948203 1.001719 -1.544809 17 6 0 -5.675095 -0.326581 0.906872 18 1 0 -5.481703 0.737526 1.075900 19 1 0 -6.756098 -0.461038 1.017227 20 1 0 -5.166527 -0.875652 1.698944 21 6 0 -1.978476 0.224917 2.318067 22 1 0 -1.044326 -0.161230 2.743809 23 1 0 -2.139955 1.225370 2.716524 24 1 0 -2.782188 -0.411649 2.710797 25 6 0 -2.009673 2.722830 0.406000 26 1 0 -2.973820 3.135845 0.078974 27 1 0 -1.977533 2.852862 1.490450 28 6 0 -0.898251 3.560423 -0.259915 29 1 0 -1.009791 3.496006 -1.347822 30 1 0 -1.063144 4.611580 0.009479 31 6 0 1.342050 2.668678 -0.802341 32 1 0 0.957717 2.582500 -1.819737 33 6 0 0.504175 3.156229 0.125548 34 6 0 0.856173 3.353343 1.573546 35 1 0 0.270652 2.687984 2.217553 36 1 0 1.908112 3.166293 1.784887 37 1 0 0.628825 4.377304 1.889665 38 6 0 2.751716 2.190933 -0.629584 39 1 0 3.144557 2.439863 0.359482 40 7 0 -6.016253 -3.753305 -0.657429 41 1 0 -5.382214 -4.493191 -0.959634 42 1 0 -6.340508 -3.958832 0.287795 43 1 0 -6.817616 -3.721545 -1.288123 44 1 0 -5.496321 -2.802927 -0.669264 45 1 0 3.390640 2.704489 -1.357865 46 6 0 2.860828 0.667923 -0.841554 47 1 0 2.197241 0.169085 -0.128345 48 1 0 2.483531 0.428362 -1.845578 49 6 0 4.258594 0.119171 -0.702505 50 6 0 5.247805 0.579701 -1.735051 51 1 0 5.504232 1.635226 -1.595040 52 1 0 6.177039 0.010741 -1.724061 53 1 0 4.816265 0.490910 -2.737514 54 6 0 4.538879 -0.727292 0.301919 55 1 0 3.734532 -1.003598 0.980881 56 6 0 5.849286 -1.356872 0.603439 57 1 0 6.126685 -1.224867 1.649825 58 1 0 6.661198 -0.994152 -0.022517 59 17 0 5.785672 -3.157767 0.359423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708379 0.0871286 0.0720321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2529071492 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000029 -0.000028 0.000041 Rot= 1.000000 0.000003 -0.000002 -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) = -1298.96084562 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12006369D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235622 -0.000605440 0.000009605 2 6 0.000010016 0.000101995 -0.000096640 3 6 -0.000009158 -0.000274613 0.000227916 4 6 0.000068266 0.000021783 0.000031451 5 6 -0.000019828 0.000048585 0.000052255 6 6 -0.001143800 0.000529119 0.000148943 7 1 -0.000002967 0.000000729 0.000011858 8 1 0.000008622 -0.000000688 -0.000001084 9 1 0.000025089 0.000006896 -0.000004868 10 1 0.000014831 -0.000008715 0.000001027 11 1 0.000018050 0.000011489 -0.000034190 12 1 0.000028057 0.000046897 -0.000010718 13 6 -0.000136861 -0.000372779 -0.000557396 14 1 -0.000326148 0.000213171 0.000498807 15 1 0.000407112 0.000113513 -0.000137874 16 1 -0.000083541 0.000076320 -0.000049430 17 6 0.000059904 -0.000226604 -0.000053715 18 1 0.000053770 0.000291095 0.000053743 19 1 -0.000295591 -0.000058714 -0.000004174 20 1 0.000090021 -0.000027827 0.000033561 21 6 -0.000562217 -0.001050500 0.000217926 22 1 -0.000470444 0.000194360 -0.000218081 23 1 0.000115348 0.000466189 0.000214315 24 1 0.000842297 0.000479226 -0.000359417 25 6 -0.000002855 -0.000001941 0.000000572 26 1 -0.000016197 0.000011877 -0.000012407 27 1 0.000006351 0.000007083 0.000005522 28 6 -0.000008144 -0.000011450 -0.000017258 29 1 0.000006466 0.000007787 -0.000005732 30 1 0.000003530 0.000035290 0.000020262 31 6 0.000028746 0.000009774 -0.000019352 32 1 -0.000011510 0.000005557 -0.000045907 33 6 0.000019691 0.000002239 0.000120576 34 6 -0.000188414 -0.000087963 -0.000196704 35 1 -0.000143997 -0.000074625 0.000128020 36 1 0.000362111 -0.000068274 0.000028278 37 1 -0.000047073 0.000179238 -0.000038583 38 6 -0.000003835 0.000042592 -0.000043569 39 1 0.000009153 -0.000020700 0.000040447 40 7 -0.000199873 -0.000274610 0.000032220 41 1 -0.000004358 0.000008840 -0.000040766 42 1 -0.000019195 0.000044762 -0.000132884 43 1 0.000165124 0.000076307 0.000152436 44 1 0.000132762 0.000122979 0.000042066 45 1 0.000014572 0.000020654 0.000009484 46 6 0.000016243 0.000002437 0.000080291 47 1 -0.000016625 -0.000034348 -0.000019686 48 1 0.000001808 0.000006275 -0.000061724 49 6 -0.000003084 0.000039296 0.000013489 50 6 -0.000132118 0.000025501 0.000020504 51 1 0.000028198 0.000003505 0.000037661 52 1 0.000119471 -0.000096309 -0.000032452 53 1 -0.000021778 0.000006922 -0.000035751 54 6 0.000036058 0.000011296 0.000043647 55 1 -0.000002749 0.000006840 -0.000010151 56 6 -0.000010357 -0.000010838 -0.000008175 57 1 -0.000017569 0.000010778 0.000027475 58 1 0.000027359 0.000018299 -0.000006630 59 17 -0.000054367 -0.000000556 -0.000049037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235622 RMS 0.000222281 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 = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 16.33737 # 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 -5.213614 -0.692627 -0.473791 2 6 0 -1.939824 1.275464 0.023482 3 6 0 -1.927241 0.191788 0.815511 4 6 0 -1.804499 -1.184387 0.207771 5 6 0 -3.116858 -2.008385 0.225711 6 6 0 -4.130210 -1.459665 -0.738541 7 1 0 -1.856619 1.100486 -1.050537 8 1 0 -1.452725 -1.107687 -0.825977 9 1 0 -1.047969 -1.760986 0.753568 10 1 0 -2.858832 -3.038185 -0.056738 11 1 0 -3.507571 -2.049227 1.246849 12 1 0 -3.863647 -1.574232 -1.792108 13 6 0 -6.018451 -0.089399 -1.591851 14 1 0 -5.672269 -0.406979 -2.576685 15 1 0 -7.085948 -0.316680 -1.497005 16 1 0 -5.941886 1.002771 -1.549314 17 6 0 -5.674052 -0.325668 0.906996 18 1 0 -5.481361 0.739388 1.076271 19 1 0 -6.755942 -0.461038 1.016031 20 1 0 -5.164846 -0.874111 1.699318 21 6 0 -1.978954 0.225157 2.317955 22 1 0 -1.041666 -0.154132 2.740020 23 1 0 -2.142724 1.226461 2.717574 24 1 0 -2.773645 -0.416526 2.712557 25 6 0 -2.010635 2.722414 0.404757 26 1 0 -2.974329 3.135238 0.075967 27 1 0 -1.980294 2.852834 1.489191 28 6 0 -0.898395 3.560254 -0.259816 29 1 0 -1.009638 3.497256 -1.347853 30 1 0 -1.063149 4.611200 0.010854 31 6 0 1.342179 2.669465 -0.803245 32 1 0 0.957924 2.584865 -1.821029 33 6 0 0.504006 3.155289 0.125466 34 6 0 0.856087 3.351323 1.573360 35 1 0 0.260252 2.695702 2.218110 36 1 0 1.905658 3.150529 1.786684 37 1 0 0.641717 4.379241 1.885975 38 6 0 2.752004 2.191791 -0.630868 39 1 0 3.146063 2.442809 0.357229 40 7 0 -6.015481 -3.753115 -0.658017 41 1 0 -5.387751 -4.488139 -0.984286 42 1 0 -6.318547 -3.971164 0.291629 43 1 0 -6.830688 -3.712785 -1.269566 44 1 0 -5.495002 -2.801839 -0.668871 45 1 0 3.390450 2.703539 -1.360888 46 6 0 2.860375 0.668272 -0.839515 47 1 0 2.197597 0.171159 -0.124302 48 1 0 2.481579 0.426595 -1.842515 49 6 0 4.258041 0.119236 -0.701508 50 6 0 5.247082 0.578829 -1.734912 51 1 0 5.521869 1.627896 -1.581501 52 1 0 6.166862 -0.005675 -1.738617 53 1 0 4.807418 0.511438 -2.735437 54 6 0 4.539180 -0.726457 0.303290 55 1 0 3.735683 -1.001826 0.983669 56 6 0 5.849826 -1.356377 0.603038 57 1 0 6.128766 -1.224417 1.649045 58 1 0 6.660944 -0.993749 -0.024106 59 17 0 5.785080 -3.157301 0.358967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708899 0.0871444 0.0720458 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3811888988 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000095 0.000033 -0.000018 Rot= 1.000000 -0.000008 -0.000006 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96084940 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12007379D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001612991 0.000704725 -0.000008106 2 6 -0.000003258 -0.000123948 0.000057742 3 6 -0.000018704 0.000226113 -0.000216275 4 6 -0.000089863 -0.000060647 0.000006215 5 6 -0.000063086 -0.000066281 -0.000065037 6 6 0.001520176 -0.000612137 -0.000147823 7 1 -0.000002096 0.000016186 0.000006643 8 1 -0.000025985 0.000015979 -0.000018152 9 1 -0.000033187 0.000001123 -0.000009223 10 1 -0.000029682 0.000021906 0.000000044 11 1 -0.000017692 -0.000005357 0.000032614 12 1 -0.000058262 -0.000031492 0.000001186 13 6 0.000131991 0.000540736 0.000549325 14 1 0.000307552 -0.000146803 -0.000406761 15 1 -0.000238260 -0.000156197 0.000140051 16 1 0.000019282 -0.000271218 -0.000021403 17 6 -0.000021555 0.000256365 0.000007987 18 1 -0.000085271 -0.000234884 -0.000040625 19 1 0.000302943 -0.000015451 -0.000019435 20 1 -0.000065063 0.000022587 -0.000003274 21 6 0.000534092 0.000923773 -0.000066154 22 1 0.000247662 -0.000105055 0.000145262 23 1 -0.000057820 -0.000535003 -0.000214013 24 1 -0.000669093 -0.000313881 0.000248946 25 6 -0.000024585 -0.000008442 -0.000042499 26 1 0.000014418 0.000014167 0.000011429 27 1 0.000001072 0.000009055 0.000007520 28 6 -0.000011250 -0.000009197 0.000023876 29 1 0.000014777 0.000002333 0.000013086 30 1 0.000012853 -0.000011395 0.000001044 31 6 -0.000057885 0.000036684 -0.000032256 32 1 0.000036379 -0.000002939 0.000096354 33 6 0.000000522 -0.000036552 -0.000089035 34 6 0.000096246 -0.000177891 -0.000084488 35 1 -0.000032046 -0.000014932 0.000076067 36 1 -0.000022720 0.000025489 0.000025461 37 1 -0.000018092 0.000144916 0.000002053 38 6 0.000006572 0.000022465 -0.000051163 39 1 -0.000004966 -0.000014739 0.000018076 40 7 0.000244314 0.000178068 0.000403147 41 1 -0.000110957 -0.000062548 -0.000036439 42 1 0.000083777 0.000047868 -0.000285705 43 1 -0.000036350 0.000034619 -0.000091193 44 1 -0.000110372 -0.000235346 0.000058818 45 1 0.000015239 0.000006138 0.000016288 46 6 -0.000009283 0.000004013 0.000078975 47 1 -0.000006791 -0.000012429 -0.000025759 48 1 0.000010317 0.000008195 -0.000039313 49 6 -0.000019903 0.000019621 -0.000015009 50 6 -0.000110735 -0.000006109 0.000032777 51 1 0.000012353 0.000026646 0.000018321 52 1 0.000089201 -0.000044287 -0.000009956 53 1 -0.000013701 -0.000003316 -0.000018124 54 6 0.000017653 -0.000017568 0.000053999 55 1 0.000012540 0.000000503 -0.000026561 56 6 -0.000006958 0.000002167 -0.000026709 57 1 -0.000016779 0.000003032 0.000008116 58 1 0.000008572 0.000006309 0.000002306 59 17 -0.000035257 0.000014259 -0.000033243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612991 RMS 0.000238087 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 = 0.13762 NET REACTION COORDINATE UP TO THIS POINT = 16.47499 # 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 -5.215806 -0.693693 -0.474372 2 6 0 -1.939867 1.275199 0.022919 3 6 0 -1.926076 0.191977 0.814906 4 6 0 -1.804015 -1.184725 0.207808 5 6 0 -3.116396 -2.008363 0.226434 6 6 0 -4.127735 -1.459294 -0.738563 7 1 0 -1.857482 1.100287 -1.051109 8 1 0 -1.453037 -1.108418 -0.826271 9 1 0 -1.047452 -1.761267 0.753476 10 1 0 -2.859092 -3.038463 -0.055406 11 1 0 -3.507691 -2.048226 1.247512 12 1 0 -3.862314 -1.574802 -1.792223 13 6 0 -6.018521 -0.089489 -1.591994 14 1 0 -5.670102 -0.407900 -2.577196 15 1 0 -7.087096 -0.317522 -1.497107 16 1 0 -5.940597 1.002353 -1.549459 17 6 0 -5.674298 -0.325749 0.906524 18 1 0 -5.482256 0.739236 1.074570 19 1 0 -6.755334 -0.461934 1.017221 20 1 0 -5.164377 -0.873450 1.698989 21 6 0 -1.977793 0.225739 2.317634 22 1 0 -1.039988 -0.150924 2.742334 23 1 0 -2.147809 1.224735 2.715766 24 1 0 -2.774734 -0.417702 2.711360 25 6 0 -2.010997 2.722144 0.404207 26 1 0 -2.974389 3.135218 0.074888 27 1 0 -1.981404 2.852525 1.488673 28 6 0 -0.898319 3.560041 -0.259446 29 1 0 -1.009213 3.497949 -1.347513 30 1 0 -1.062759 4.610817 0.011955 31 6 0 1.342243 2.669394 -0.803289 32 1 0 0.957941 2.584258 -1.820661 33 6 0 0.504018 3.154692 0.125494 34 6 0 0.856877 3.352549 1.572696 35 1 0 0.249742 2.710481 2.220437 36 1 0 1.902968 3.137175 1.789319 37 1 0 0.657833 4.385766 1.878660 38 6 0 2.752077 2.191814 -0.631042 39 1 0 3.146510 2.443618 0.356663 40 7 0 -6.014661 -3.753034 -0.657484 41 1 0 -5.393151 -4.487775 -0.995062 42 1 0 -6.307889 -3.977050 0.293311 43 1 0 -6.835967 -3.707287 -1.260222 44 1 0 -5.493839 -2.803181 -0.668166 45 1 0 3.390895 2.702355 -1.361613 46 6 0 2.859369 0.668145 -0.838075 47 1 0 2.196619 0.172054 -0.122187 48 1 0 2.480117 0.425797 -1.840744 49 6 0 4.256742 0.118780 -0.700782 50 6 0 5.246407 0.579517 -1.733357 51 1 0 5.546436 1.619435 -1.558708 52 1 0 6.153314 -0.026253 -1.757996 53 1 0 4.796247 0.544160 -2.731715 54 6 0 4.538488 -0.726990 0.303735 55 1 0 3.735609 -1.002907 0.984527 56 6 0 5.849750 -1.356211 0.601864 57 1 0 6.130322 -1.223561 1.647360 58 1 0 6.659702 -0.993429 -0.026765 59 17 0 5.784701 -3.157223 0.358643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709142 0.0871590 0.0720526 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4305570049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000005 0.000031 0.000020 Rot= 1.000000 -0.000008 -0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96084693 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12125925D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001641422 -0.000669924 -0.000045596 2 6 -0.000007852 0.000197553 -0.000135592 3 6 0.000012632 -0.000251725 0.000219031 4 6 0.000075709 0.000020694 0.000021433 5 6 0.000025519 0.000034467 0.000055516 6 6 -0.001543851 0.000772936 0.000185138 7 1 -0.000002277 0.000002681 -0.000040626 8 1 0.000016224 -0.000004708 0.000009196 9 1 0.000027465 0.000007369 -0.000002828 10 1 0.000024700 -0.000002709 0.000007353 11 1 0.000015995 0.000008959 -0.000052877 12 1 0.000070684 0.000035536 -0.000008808 13 6 -0.000419133 -0.000187859 -0.000364529 14 1 -0.000158738 0.000123800 0.000277276 15 1 0.000479836 0.000157113 -0.000135132 16 1 -0.000086823 -0.000141200 0.000009337 17 6 0.000031289 -0.000086350 0.000079004 18 1 -0.000020867 -0.000005143 -0.000008106 19 1 -0.000113966 -0.000011977 0.000016385 20 1 -0.000013254 0.000060782 -0.000068467 21 6 -0.000586000 -0.000860435 0.000018527 22 1 -0.000158985 0.000011709 -0.000057072 23 1 0.000070053 0.000593247 0.000199624 24 1 0.000597543 0.000287529 -0.000217187 25 6 -0.000000639 -0.000003911 -0.000006431 26 1 0.000007537 -0.000009147 -0.000003539 27 1 -0.000000726 -0.000006744 -0.000003058 28 6 0.000009145 0.000011018 -0.000005711 29 1 -0.000010762 -0.000000484 -0.000024075 30 1 -0.000003730 0.000012247 -0.000000404 31 6 0.000039226 -0.000010651 0.000036208 32 1 -0.000045092 -0.000002083 -0.000111200 33 6 0.000008284 -0.000014699 -0.000035564 34 6 0.000146507 0.000029373 0.000064691 35 1 -0.000012196 -0.000042133 0.000048135 36 1 -0.000091461 0.000018848 -0.000016325 37 1 -0.000013034 0.000049791 0.000038296 38 6 0.000012193 0.000003738 -0.000007924 39 1 0.000011687 0.000000980 0.000036346 40 7 -0.000087236 -0.000199081 0.000089355 41 1 0.000203079 -0.000163967 -0.000157323 42 1 -0.000090330 0.000046654 0.000138841 43 1 -0.000191701 0.000053105 -0.000100490 44 1 0.000192700 0.000191848 0.000071569 45 1 0.000000547 0.000012717 -0.000000735 46 6 -0.000004987 -0.000015809 0.000043681 47 1 -0.000011443 -0.000019176 0.000005206 48 1 -0.000009096 -0.000004375 -0.000037419 49 6 -0.000026715 -0.000006556 0.000020501 50 6 0.000293835 0.000208733 -0.000311056 51 1 -0.000156454 -0.000577613 -0.000158667 52 1 -0.000429003 0.000374752 -0.000016969 53 1 0.000304079 0.000009606 0.000504913 54 6 -0.000003250 -0.000020875 -0.000003164 55 1 -0.000005440 -0.000003292 -0.000003261 56 6 -0.000009966 -0.000005974 -0.000037721 57 1 -0.000010570 -0.000006715 0.000004206 58 1 0.000006153 0.000000692 -0.000003453 59 17 0.000001533 -0.000003164 -0.000018459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641422 RMS 0.000247154 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 = 0.13738 NET REACTION COORDINATE UP TO THIS POINT = 16.61238 # 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 -5.213200 -0.693411 -0.474182 2 6 0 -1.939976 1.275366 0.021456 3 6 0 -1.927088 0.192469 0.814568 4 6 0 -1.804035 -1.184549 0.208656 5 6 0 -3.116288 -2.008632 0.227831 6 6 0 -4.129064 -1.461016 -0.737360 7 1 0 -1.856477 1.099696 -1.052445 8 1 0 -1.452596 -1.109033 -0.825313 9 1 0 -1.047248 -1.760224 0.755047 10 1 0 -2.858487 -3.038958 -0.052855 11 1 0 -3.507196 -2.047721 1.248998 12 1 0 -3.862776 -1.577427 -1.790915 13 6 0 -6.016649 -0.090323 -1.593149 14 1 0 -5.670326 -0.411608 -2.577595 15 1 0 -7.084970 -0.313618 -1.497357 16 1 0 -5.935275 1.001020 -1.552963 17 6 0 -5.672719 -0.324151 0.906147 18 1 0 -5.480030 0.740789 1.073683 19 1 0 -6.754222 -0.459361 1.015910 20 1 0 -5.163782 -0.871656 1.699185 21 6 0 -1.979195 0.227558 2.317137 22 1 0 -1.039500 -0.145558 2.740781 23 1 0 -2.150100 1.228152 2.714862 24 1 0 -2.770922 -0.418662 2.712488 25 6 0 -2.011747 2.722473 0.401970 26 1 0 -2.974730 3.135105 0.070926 27 1 0 -1.984018 2.853132 1.486438 28 6 0 -0.898421 3.560875 -0.260148 29 1 0 -1.008720 3.499711 -1.348397 30 1 0 -1.063168 4.611446 0.011966 31 6 0 1.341890 2.669883 -0.803714 32 1 0 0.957454 2.585308 -1.821345 33 6 0 0.503763 3.155110 0.125219 34 6 0 0.856711 3.352677 1.572598 35 1 0 0.242088 2.717872 2.220574 36 1 0 1.900266 3.127037 1.791385 37 1 0 0.667536 4.388601 1.876293 38 6 0 2.751719 2.192165 -0.631486 39 1 0 3.147247 2.446352 0.355294 40 7 0 -6.015111 -3.754842 -0.656591 41 1 0 -5.400089 -4.485030 -1.019723 42 1 0 -6.285934 -3.991356 0.299753 43 1 0 -6.851772 -3.700210 -1.239661 44 1 0 -5.493329 -2.804661 -0.666702 45 1 0 3.389797 2.701036 -1.363855 46 6 0 2.858496 0.667947 -0.835267 47 1 0 2.196618 0.173277 -0.117523 48 1 0 2.477920 0.423542 -1.837078 49 6 0 4.256053 0.119039 -0.698655 50 6 0 5.245803 0.583738 -1.729292 51 1 0 5.545010 1.621953 -1.550985 52 1 0 6.152403 -0.020433 -1.756100 53 1 0 4.796834 0.552141 -2.727098 54 6 0 4.538043 -0.729192 0.303732 55 1 0 3.735290 -1.007502 0.983625 56 6 0 5.849713 -1.357870 0.600709 57 1 0 6.130716 -1.225686 1.646131 58 1 0 6.659050 -0.994308 -0.028213 59 17 0 5.785504 -3.158593 0.356798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708289 0.0871746 0.0720485 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4569840028 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000029 0.000099 0.000066 Rot= 1.000000 0.000011 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) = -1298.96084698 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12028257D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880480 0.000374849 0.000046023 2 6 -0.000007231 -0.000117581 0.000069079 3 6 -0.000018017 0.000138395 -0.000117112 4 6 -0.000042556 -0.000009493 -0.000012462 5 6 -0.000034146 -0.000029985 -0.000012126 6 6 0.000827338 -0.000367553 -0.000252019 7 1 0.000001103 0.000001268 0.000024665 8 1 -0.000009885 0.000005395 -0.000005709 9 1 -0.000025432 0.000001812 -0.000004143 10 1 -0.000020544 0.000027383 -0.000010704 11 1 -0.000009864 -0.000002096 0.000009758 12 1 -0.000025603 -0.000012175 0.000074773 13 6 0.000391480 -0.000011110 0.000133449 14 1 0.000004696 0.000008184 0.000004293 15 1 -0.000154642 -0.000139962 0.000061624 16 1 -0.000036679 0.000108732 -0.000036069 17 6 -0.000058213 0.000050785 -0.000015964 18 1 -0.000022855 -0.000000875 -0.000000148 19 1 0.000068370 -0.000020252 -0.000005523 20 1 0.000009301 0.000018346 0.000007536 21 6 0.000352184 0.000430073 0.000086340 22 1 -0.000060335 0.000032091 -0.000025506 23 1 0.000004498 -0.000386398 -0.000111765 24 1 -0.000268516 -0.000058944 0.000061231 25 6 -0.000012584 0.000012323 -0.000016398 26 1 0.000001377 0.000010019 0.000007298 27 1 -0.000003711 0.000007197 -0.000007188 28 6 -0.000006033 -0.000002561 0.000000331 29 1 0.000015268 -0.000001582 0.000023576 30 1 0.000001816 -0.000003438 0.000003422 31 6 -0.000000274 -0.000015074 -0.000037732 32 1 0.000025526 -0.000012794 0.000044902 33 6 0.000010187 -0.000001260 -0.000017260 34 6 0.000085836 0.000010106 0.000043295 35 1 0.000035904 0.000018691 0.000026659 36 1 -0.000136461 0.000052032 -0.000050936 37 1 -0.000015091 -0.000049652 0.000001851 38 6 -0.000019180 -0.000013775 0.000014719 39 1 -0.000020470 -0.000018992 -0.000021210 40 7 -0.000277964 -0.000699768 0.000333792 41 1 -0.000779825 0.000637552 0.000372283 42 1 0.000337061 0.000257331 -0.001348322 43 1 0.000873323 -0.000103680 0.000616935 44 1 -0.000097561 -0.000108806 0.000060997 45 1 0.000008146 -0.000003582 0.000012241 46 6 -0.000036225 0.000011356 0.000005213 47 1 -0.000001327 0.000004044 -0.000020008 48 1 0.000025612 0.000011877 0.000018709 49 6 -0.000022893 -0.000039197 0.000054372 50 6 -0.000090077 -0.000042328 0.000095449 51 1 0.000044509 0.000200502 0.000007451 52 1 0.000150496 -0.000101699 0.000024832 53 1 -0.000056305 -0.000045667 -0.000132381 54 6 -0.000037982 0.000043053 -0.000059056 55 1 -0.000035757 0.000002778 0.000012774 56 6 0.000019304 -0.000006086 -0.000008946 57 1 0.000009838 0.000013346 0.000017395 58 1 0.000025583 0.000012037 -0.000004851 59 17 -0.000004039 -0.000075190 -0.000043727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348322 RMS 0.000210913 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 = 0.12642 NET REACTION COORDINATE UP TO THIS POINT = 16.73880 # 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 -5.213149 -0.694402 -0.474852 2 6 0 -1.940227 1.276660 0.020309 3 6 0 -1.927019 0.194402 0.813984 4 6 0 -1.803405 -1.182977 0.209059 5 6 0 -3.115126 -2.007801 0.229254 6 6 0 -4.128053 -1.461780 -0.736599 7 1 0 -1.856156 1.100409 -1.053428 8 1 0 -1.452349 -1.108047 -0.825070 9 1 0 -1.046167 -1.757770 0.755705 10 1 0 -2.856707 -3.038259 -0.050535 11 1 0 -3.505960 -2.046182 1.250518 12 1 0 -3.862032 -1.579503 -1.790166 13 6 0 -6.016683 -0.093444 -1.594890 14 1 0 -5.667965 -0.413555 -2.578904 15 1 0 -7.084626 -0.320855 -1.500974 16 1 0 -5.939626 0.998455 -1.554262 17 6 0 -5.673026 -0.323666 0.905024 18 1 0 -5.481306 0.741562 1.071213 19 1 0 -6.754284 -0.459668 1.014942 20 1 0 -5.163855 -0.869816 1.698840 21 6 0 -1.980046 0.230478 2.316465 22 1 0 -1.042769 -0.146873 2.741220 23 1 0 -2.147199 1.231473 2.713434 24 1 0 -2.776035 -0.411368 2.711338 25 6 0 -2.012694 2.723876 0.400099 26 1 0 -2.975164 3.136355 0.067412 27 1 0 -1.986699 2.854932 1.484564 28 6 0 -0.898341 3.562080 -0.260576 29 1 0 -1.007435 3.501207 -1.348951 30 1 0 -1.063015 4.612652 0.011555 31 6 0 1.341779 2.669486 -0.801854 32 1 0 0.958080 2.584431 -1.819666 33 6 0 0.503278 3.155739 0.126170 34 6 0 0.855469 3.354285 1.573579 35 1 0 0.239018 2.721894 2.221648 36 1 0 1.898194 3.126785 1.793784 37 1 0 0.668513 4.390754 1.875657 38 6 0 2.751362 2.191701 -0.628490 39 1 0 3.145407 2.444306 0.359171 40 7 0 -6.014207 -3.756952 -0.653855 41 1 0 -5.392220 -4.492466 -0.987602 42 1 0 -6.311866 -3.978893 0.295725 43 1 0 -6.832392 -3.711120 -1.259908 44 1 0 -5.491925 -2.807103 -0.664926 45 1 0 3.390310 2.701961 -1.359059 46 6 0 2.858970 0.668017 -0.834633 47 1 0 2.196497 0.171909 -0.118538 48 1 0 2.479713 0.425133 -1.837205 49 6 0 4.256610 0.119345 -0.697498 50 6 0 5.246745 0.585110 -1.727260 51 1 0 5.538989 1.626078 -1.553583 52 1 0 6.157187 -0.013463 -1.748398 53 1 0 4.800965 0.545462 -2.726199 54 6 0 4.537996 -0.730355 0.303848 55 1 0 3.734700 -1.009639 0.982765 56 6 0 5.849432 -1.359810 0.600792 57 1 0 6.129684 -1.229610 1.646676 58 1 0 6.659352 -0.995294 -0.026718 59 17 0 5.785226 -3.160168 0.353502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707108 0.0871836 0.0720387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4309753201 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000016 0.000030 0.000109 Rot= 1.000000 0.000041 0.000022 -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) = -1298.96085393 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12228041D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531831 0.000194943 0.000077110 2 6 0.000008803 0.000026613 -0.000036136 3 6 -0.000030938 -0.000004620 -0.000004025 4 6 -0.000025603 -0.000003129 0.000003565 5 6 -0.000049502 -0.000046438 -0.000006542 6 6 0.000435192 -0.000222066 -0.000338252 7 1 -0.000005187 0.000008689 0.000006904 8 1 -0.000002552 0.000005539 -0.000011198 9 1 -0.000011330 -0.000008720 -0.000003373 10 1 -0.000024967 0.000051709 0.000003189 11 1 -0.000008241 0.000002771 -0.000022525 12 1 0.000018089 -0.000005084 0.000140890 13 6 0.000177826 0.000027853 0.000145652 14 1 0.000026941 0.000041786 0.000025273 15 1 0.000009416 -0.000075423 0.000070201 16 1 -0.000019003 -0.000080575 -0.000046075 17 6 -0.000029437 -0.000005457 -0.000064711 18 1 -0.000005642 0.000054335 0.000008110 19 1 -0.000029130 -0.000018150 -0.000009067 20 1 0.000033361 0.000013786 -0.000004790 21 6 0.000041345 0.000080714 0.000026689 22 1 0.000008491 -0.000005167 0.000025028 23 1 0.000024883 -0.000065029 -0.000015655 24 1 -0.000064987 -0.000019110 0.000000894 25 6 0.000001862 0.000038505 -0.000010885 26 1 -0.000002069 0.000008263 0.000007583 27 1 -0.000002120 0.000010530 -0.000010213 28 6 -0.000014938 -0.000005940 0.000002446 29 1 0.000012820 -0.000007276 0.000018582 30 1 -0.000002605 -0.000002130 0.000004438 31 6 0.000002815 -0.000013156 -0.000026734 32 1 0.000007338 -0.000010750 0.000008824 33 6 0.000037336 0.000007340 -0.000028135 34 6 0.000138097 -0.000023361 -0.000095610 35 1 -0.000081435 -0.000094130 0.000143216 36 1 -0.000054983 0.000014420 -0.000066054 37 1 -0.000070717 0.000145004 0.000057690 38 6 -0.000015467 0.000003677 0.000010807 39 1 0.000007764 0.000004866 0.000036174 40 7 0.000366225 0.000515836 0.000122779 41 1 0.000400410 -0.000444947 -0.000243415 42 1 -0.000107371 0.000028902 0.000389718 43 1 -0.000564779 0.000053455 -0.000383895 44 1 -0.000014830 -0.000110300 0.000160669 45 1 0.000018464 0.000018613 -0.000012437 46 6 0.000015613 -0.000011319 0.000001105 47 1 -0.000020558 -0.000023287 0.000013203 48 1 -0.000004672 -0.000005663 -0.000037205 49 6 0.000023119 -0.000048632 0.000045431 50 6 -0.000074904 -0.000081574 0.000105262 51 1 0.000029747 0.000185787 0.000029286 52 1 0.000138442 -0.000093777 0.000025405 53 1 -0.000073792 -0.000025871 -0.000162056 54 6 -0.000010064 0.000027369 -0.000037066 55 1 -0.000012286 0.000005204 -0.000001196 56 6 -0.000043847 -0.000010219 0.000018856 57 1 -0.000009436 0.000008653 0.000013321 58 1 0.000045776 0.000020340 -0.000030187 59 17 -0.000010950 -0.000034204 -0.000040863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564779 RMS 0.000120602 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 = 0.13718 NET REACTION COORDINATE UP TO THIS POINT = 16.87598 # 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 -5.213744 -0.695029 -0.474599 2 6 0 -1.940166 1.276861 0.021328 3 6 0 -1.926890 0.194385 0.814778 4 6 0 -1.803364 -1.182953 0.209611 5 6 0 -3.115089 -2.007681 0.229449 6 6 0 -4.126726 -1.460874 -0.736914 7 1 0 -1.856675 1.100872 -1.052461 8 1 0 -1.452334 -1.107731 -0.824542 9 1 0 -1.046139 -1.757927 0.756060 10 1 0 -2.856803 -3.038045 -0.050561 11 1 0 -3.506562 -2.046053 1.250471 12 1 0 -3.859663 -1.577661 -1.789917 13 6 0 -6.017097 -0.094123 -1.593963 14 1 0 -5.667218 -0.412074 -2.578372 15 1 0 -7.084611 -0.324471 -1.500066 16 1 0 -5.942387 0.997760 -1.552329 17 6 0 -5.674398 -0.324763 0.905060 18 1 0 -5.483160 0.740858 1.071069 19 1 0 -6.755876 -0.461099 1.014527 20 1 0 -5.164913 -0.870499 1.699192 21 6 0 -1.979710 0.229905 2.317307 22 1 0 -1.044032 -0.152149 2.742213 23 1 0 -2.142459 1.231473 2.714761 24 1 0 -2.779082 -0.408723 2.711665 25 6 0 -2.012104 2.724118 0.401244 26 1 0 -2.975235 3.136672 0.070618 27 1 0 -1.983623 2.855399 1.485629 28 6 0 -0.898779 3.561650 -0.261666 29 1 0 -1.008297 3.498480 -1.349829 30 1 0 -1.063688 4.612651 0.008573 31 6 0 1.341732 2.669074 -0.801605 32 1 0 0.958342 2.582467 -1.819292 33 6 0 0.503036 3.156705 0.125506 34 6 0 0.854537 3.356467 1.572849 35 1 0 0.257841 2.703923 2.219892 36 1 0 1.903812 3.156025 1.787377 37 1 0 0.640704 4.385787 1.881723 38 6 0 2.751145 2.191251 -0.627134 39 1 0 3.143515 2.441576 0.361890 40 7 0 -6.012631 -3.754798 -0.655495 41 1 0 -5.380282 -4.492693 -0.971010 42 1 0 -6.326030 -3.966751 0.293341 43 1 0 -6.822322 -3.718554 -1.277434 44 1 0 -5.492296 -2.804492 -0.665786 45 1 0 3.391083 2.703218 -1.355734 46 6 0 2.859398 0.667764 -0.836173 47 1 0 2.195886 0.169928 -0.122109 48 1 0 2.481729 0.426889 -1.839952 49 6 0 4.257078 0.119093 -0.697924 50 6 0 5.247104 0.583770 -1.728066 51 1 0 5.523430 1.631753 -1.567718 52 1 0 6.166371 -0.002231 -1.735108 53 1 0 4.807568 0.523304 -2.729464 54 6 0 4.537810 -0.730308 0.303794 55 1 0 3.733882 -1.009148 0.982173 56 6 0 5.848770 -1.360119 0.602090 57 1 0 6.127148 -1.230866 1.648617 58 1 0 6.659906 -0.995161 -0.023732 59 17 0 5.785089 -3.160326 0.353049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707044 0.0871855 0.0720423 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4053471568 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000005 -0.000013 0.000019 Rot= 1.000000 0.000013 0.000007 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96085089 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11996363D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455286 -0.000163600 -0.000052313 2 6 -0.000022349 -0.000006943 0.000041354 3 6 0.000029493 -0.000006663 0.000017431 4 6 0.000021234 0.000004262 -0.000001845 5 6 0.000014474 0.000046783 -0.000003656 6 6 -0.000434985 0.000251785 0.000207284 7 1 0.000001507 -0.000008606 -0.000014936 8 1 -0.000004098 -0.000005961 0.000006345 9 1 0.000002550 0.000007655 0.000002574 10 1 0.000004833 0.000003784 0.000008240 11 1 0.000006330 -0.000002726 -0.000031255 12 1 -0.000003632 0.000004686 -0.000095731 13 6 -0.000076716 -0.000047500 -0.000126497 14 1 -0.000036276 0.000009696 0.000080341 15 1 0.000086915 0.000023915 -0.000060590 16 1 -0.000048412 0.000007052 0.000011299 17 6 -0.000016763 0.000018914 0.000078928 18 1 -0.000035781 -0.000113357 -0.000006525 19 1 0.000116704 -0.000021623 0.000001119 20 1 -0.000055959 0.000063661 -0.000063451 21 6 0.000002999 -0.000079510 0.000150753 22 1 -0.000174726 0.000070309 -0.000064792 23 1 0.000026278 -0.000092232 -0.000018655 24 1 0.000122656 0.000123215 -0.000058743 25 6 0.000021802 -0.000008788 0.000030418 26 1 -0.000005143 0.000000102 -0.000011342 27 1 -0.000003018 -0.000003395 0.000010832 28 6 -0.000001276 -0.000001494 -0.000045293 29 1 -0.000004526 0.000004108 -0.000015481 30 1 -0.000002793 0.000003863 -0.000004714 31 6 0.000036929 -0.000013236 0.000034123 32 1 -0.000015295 -0.000001611 -0.000056945 33 6 -0.000042237 0.000022050 -0.000061496 34 6 -0.000000127 0.000023800 0.000029012 35 1 -0.000039471 -0.000056349 0.000044408 36 1 0.000035073 -0.000017008 0.000040704 37 1 0.000012526 0.000069835 0.000008196 38 6 0.000012474 -0.000026727 0.000056129 39 1 -0.000013125 -0.000006456 -0.000032645 40 7 -0.000439564 -0.001193282 0.000051506 41 1 -0.000938300 0.000830313 0.000418682 42 1 0.000293940 0.000103358 -0.001185091 43 1 0.001107464 0.000020634 0.000852586 44 1 -0.000003429 0.000156025 -0.000112719 45 1 -0.000010015 -0.000020482 0.000016050 46 6 -0.000002361 0.000026988 -0.000064340 47 1 0.000016316 0.000020065 -0.000017170 48 1 0.000018724 0.000005845 0.000038618 49 6 -0.000001988 0.000027715 -0.000045176 50 6 0.000084414 0.000038151 -0.000140277 51 1 -0.000030490 -0.000189854 -0.000035997 52 1 -0.000123503 0.000099617 -0.000020211 53 1 0.000093162 0.000020434 0.000185080 54 6 -0.000005878 0.000002200 0.000011717 55 1 -0.000001138 -0.000003231 0.000001643 56 6 0.000005765 -0.000007392 0.000043267 57 1 0.000000436 -0.000005395 -0.000008336 58 1 -0.000013647 -0.000002607 0.000017896 59 17 -0.000023261 -0.000004793 -0.000040312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193282 RMS 0.000209940 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 = 0.14540 NET REACTION COORDINATE UP TO THIS POINT = 17.02138 # 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 -5.212524 -0.695155 -0.476093 2 6 0 -1.940460 1.277455 0.020050 3 6 0 -1.926919 0.195566 0.814074 4 6 0 -1.802575 -1.181927 0.209549 5 6 0 -3.113849 -2.007261 0.229562 6 6 0 -4.126242 -1.462083 -0.737026 7 1 0 -1.856301 1.100702 -1.053576 8 1 0 -1.451381 -1.107136 -0.824544 9 1 0 -1.045276 -1.756305 0.756523 10 1 0 -2.854962 -3.037680 -0.049801 11 1 0 -3.505266 -2.045434 1.250623 12 1 0 -3.860322 -1.580690 -1.790424 13 6 0 -6.015175 -0.094871 -1.596584 14 1 0 -5.664802 -0.414113 -2.580403 15 1 0 -7.082871 -0.324113 -1.503718 16 1 0 -5.939857 0.997021 -1.555462 17 6 0 -5.672649 -0.323689 0.903420 18 1 0 -5.481265 0.741768 1.069149 19 1 0 -6.753920 -0.459951 1.013266 20 1 0 -5.163392 -0.869237 1.697711 21 6 0 -1.980872 0.231848 2.316584 22 1 0 -1.045053 -0.147717 2.742394 23 1 0 -2.145962 1.233018 2.713421 24 1 0 -2.779001 -0.407971 2.710652 25 6 0 -2.012885 2.724913 0.398930 26 1 0 -2.975519 3.137273 0.066542 27 1 0 -1.985927 2.856917 1.483286 28 6 0 -0.898538 3.561892 -0.263168 29 1 0 -1.006907 3.498493 -1.351456 30 1 0 -1.063415 4.613040 0.006583 31 6 0 1.343199 2.671184 -0.801093 32 1 0 0.961696 2.587124 -1.819988 33 6 0 0.502653 3.156373 0.125792 34 6 0 0.851078 3.351606 1.575085 35 1 0 0.255449 2.693747 2.218429 36 1 0 1.900667 3.153658 1.790620 37 1 0 0.633389 4.379234 1.888212 38 6 0 2.752330 2.192949 -0.625118 39 1 0 3.143386 2.442404 0.364549 40 7 0 -6.011434 -3.757879 -0.648222 41 1 0 -5.386884 -4.496642 -0.970722 42 1 0 -6.316731 -3.972129 0.301435 43 1 0 -6.825140 -3.717015 -1.261487 44 1 0 -5.489787 -2.808005 -0.663957 45 1 0 3.393309 2.705382 -1.352483 46 6 0 2.860486 0.669667 -0.835433 47 1 0 2.196177 0.171654 -0.122240 48 1 0 2.483523 0.429558 -1.839550 49 6 0 4.257750 0.119916 -0.696329 50 6 0 5.248755 0.582626 -1.726467 51 1 0 5.523531 1.630987 -1.568941 52 1 0 6.168522 -0.001925 -1.730836 53 1 0 4.810854 0.518807 -2.727821 54 6 0 4.536989 -0.729302 0.306002 55 1 0 3.732204 -1.006984 0.983933 56 6 0 5.846916 -1.361131 0.605086 57 1 0 6.122939 -1.236287 1.652799 58 1 0 6.659784 -0.994229 -0.017275 59 17 0 5.782691 -3.160495 0.348607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2706927 0.0872197 0.0720601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5189122491 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000055 -0.000072 0.000195 Rot= 1.000000 0.000029 0.000018 -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) = -1298.96085767 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11893862D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185138 -0.000072093 0.000066681 2 6 0.000009194 0.000088190 -0.000058664 3 6 -0.000018846 -0.000089037 0.000091995 4 6 0.000004095 -0.000003304 0.000011174 5 6 -0.000059917 -0.000074110 0.000006455 6 6 -0.000177448 0.000063574 -0.000245514 7 1 -0.000000277 0.000009930 -0.000007968 8 1 0.000007507 0.000006519 -0.000003354 9 1 0.000003964 -0.000000874 -0.000002677 10 1 -0.000002305 0.000026618 0.000009951 11 1 0.000002887 0.000007685 -0.000022579 12 1 0.000069106 0.000016484 0.000102574 13 6 0.000027604 -0.000052365 -0.000012995 14 1 -0.000018635 0.000050911 0.000086876 15 1 0.000014931 -0.000037055 0.000014455 16 1 -0.000016466 -0.000013087 -0.000035143 17 6 -0.000055015 -0.000003758 0.000015449 18 1 -0.000014930 -0.000004630 -0.000014298 19 1 -0.000014668 -0.000008913 -0.000002884 20 1 0.000003457 0.000035934 -0.000042599 21 6 -0.000026567 -0.000021433 -0.000036764 22 1 0.000044586 -0.000042075 0.000016297 23 1 -0.000003166 0.000078304 0.000010359 24 1 -0.000018429 -0.000003519 0.000000790 25 6 0.000004007 0.000027077 -0.000009795 26 1 0.000007504 -0.000000081 0.000003551 27 1 0.000004657 0.000004699 -0.000007602 28 6 -0.000009039 -0.000004813 0.000026638 29 1 0.000006077 -0.000001302 0.000006261 30 1 0.000005326 -0.000001507 0.000006966 31 6 -0.000047926 0.000026001 0.000002396 32 1 0.000035577 0.000015610 0.000121340 33 6 0.000033846 -0.000003902 0.000081879 34 6 -0.000171033 0.000027477 -0.000036324 35 1 0.000085138 0.000135473 -0.000116476 36 1 0.000022858 -0.000009421 0.000008617 37 1 0.000030293 -0.000178300 -0.000086479 38 6 0.000015274 -0.000000475 -0.000039741 39 1 0.000005475 -0.000005503 0.000023358 40 7 -0.000094915 0.000136191 0.000196723 41 1 0.000268985 -0.000232237 -0.000193990 42 1 0.000044361 0.000225700 -0.000155682 43 1 -0.000251413 -0.000050650 -0.000096694 44 1 0.000098188 -0.000060044 0.000327198 45 1 -0.000012725 -0.000009096 0.000024986 46 6 0.000025545 -0.000007509 0.000004905 47 1 0.000014849 0.000001239 -0.000022223 48 1 -0.000001202 0.000011867 -0.000017104 49 6 0.000010108 0.000015742 -0.000015233 50 6 -0.000060845 -0.000028729 0.000098682 51 1 0.000024741 0.000089303 0.000018806 52 1 0.000061552 -0.000065720 0.000018451 53 1 -0.000060694 -0.000004282 -0.000114446 54 6 0.000019309 -0.000037333 0.000050723 55 1 0.000028813 0.000000925 -0.000024765 56 6 -0.000050358 -0.000004941 0.000041032 57 1 -0.000026777 -0.000005183 -0.000037726 58 1 0.000003742 -0.000006373 -0.000011732 59 17 -0.000015098 0.000042201 -0.000024117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327198 RMS 0.000073053 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 = 0.12907 NET REACTION COORDINATE UP TO THIS POINT = 17.15045 # 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 -5.211409 -0.696393 -0.476514 2 6 0 -1.940013 1.277495 0.020246 3 6 0 -1.927217 0.196721 0.816016 4 6 0 -1.801906 -1.181715 0.213769 5 6 0 -3.113337 -2.006955 0.233167 6 6 0 -4.124055 -1.462517 -0.735693 7 1 0 -1.854401 1.099260 -1.053034 8 1 0 -1.449084 -1.108378 -0.819889 9 1 0 -1.045381 -1.755200 0.762720 10 1 0 -2.854199 -3.037782 -0.044443 11 1 0 -3.506173 -2.043315 1.253800 12 1 0 -3.855760 -1.581942 -1.788142 13 6 0 -6.013471 -0.098339 -1.598596 14 1 0 -5.663599 -0.420196 -2.581619 15 1 0 -7.081414 -0.326874 -1.505106 16 1 0 -5.937392 0.993788 -1.560860 17 6 0 -5.674599 -0.323548 0.901742 18 1 0 -5.483776 0.742420 1.065576 19 1 0 -6.756165 -0.459726 1.009899 20 1 0 -5.166103 -0.867362 1.697796 21 6 0 -1.982127 0.235565 2.318348 22 1 0 -1.045535 -0.141592 2.745171 23 1 0 -2.149607 1.237383 2.713060 24 1 0 -2.779626 -0.405136 2.713290 25 6 0 -2.013505 2.725519 0.396759 26 1 0 -2.975658 3.137065 0.062111 27 1 0 -1.988473 2.859312 1.480893 28 6 0 -0.898453 3.561845 -0.264768 29 1 0 -1.006019 3.498337 -1.353110 30 1 0 -1.063033 4.613137 0.004710 31 6 0 1.344072 2.672355 -0.801403 32 1 0 0.963790 2.589421 -1.820593 33 6 0 0.502319 3.155910 0.125093 34 6 0 0.849330 3.350835 1.574160 35 1 0 0.247083 2.700169 2.217254 36 1 0 1.896611 3.144929 1.792812 37 1 0 0.639394 4.380270 1.883936 38 6 0 2.753031 2.194023 -0.624553 39 1 0 3.143689 2.443549 0.365290 40 7 0 -6.006908 -3.757072 -0.648724 41 1 0 -5.385704 -4.490914 -0.990774 42 1 0 -6.292693 -3.980882 0.304635 43 1 0 -6.833255 -3.713366 -1.245374 44 1 0 -5.486436 -2.806647 -0.661432 45 1 0 3.394644 2.706064 -1.351546 46 6 0 2.860299 0.670690 -0.834583 47 1 0 2.195321 0.173366 -0.121605 48 1 0 2.483528 0.430877 -1.838834 49 6 0 4.256978 0.120019 -0.694805 50 6 0 5.249716 0.583921 -1.722791 51 1 0 5.532402 1.629158 -1.557427 52 1 0 6.165206 -0.007490 -1.732583 53 1 0 4.810158 0.530999 -2.724148 54 6 0 4.534749 -0.730793 0.306601 55 1 0 3.729153 -1.009424 0.983124 56 6 0 5.844232 -1.362998 0.606218 57 1 0 6.117998 -1.241361 1.654854 58 1 0 6.658153 -0.993771 -0.013386 59 17 0 5.781500 -3.161497 0.344208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2706551 0.0872585 0.0720807 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6794712928 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000070 0.000067 0.000147 Rot= 1.000000 0.000028 0.000022 -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) = -1298.96085930 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11857566D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127726 -0.000063902 -0.000055446 2 6 -0.000016510 -0.000016474 -0.000010528 3 6 0.000013653 0.000020405 -0.000035159 4 6 0.000013669 0.000008019 0.000028560 5 6 -0.000006553 0.000058805 0.000003628 6 6 -0.000206366 0.000107302 0.000180498 7 1 -0.000009721 -0.000007699 0.000003630 8 1 -0.000010037 -0.000008179 -0.000001927 9 1 0.000006528 -0.000008804 0.000002921 10 1 -0.000012059 0.000017886 0.000015944 11 1 0.000009613 -0.000011962 -0.000056039 12 1 -0.000001221 0.000036376 -0.000059684 13 6 -0.000081034 0.000061034 -0.000049449 14 1 0.000034377 0.000002586 0.000025593 15 1 0.000108566 0.000010366 0.000004562 16 1 -0.000044153 -0.000117812 0.000022985 17 6 0.000089309 0.000045601 -0.000014717 18 1 -0.000032773 -0.000068434 0.000026670 19 1 0.000093565 -0.000051931 -0.000022248 20 1 -0.000049710 0.000056968 -0.000051467 21 6 -0.000147613 -0.000084409 0.000119650 22 1 -0.000100800 0.000023983 0.000000284 23 1 0.000053035 -0.000050957 0.000001524 24 1 0.000169707 0.000116829 -0.000078325 25 6 0.000000332 0.000007093 -0.000016489 26 1 -0.000018142 0.000002218 -0.000000321 27 1 0.000003116 -0.000003852 0.000019245 28 6 0.000011214 0.000026641 -0.000011651 29 1 -0.000006782 -0.000001852 -0.000003898 30 1 -0.000004824 -0.000008526 -0.000000949 31 6 0.000011594 -0.000001559 0.000020658 32 1 -0.000023203 -0.000009711 -0.000029063 33 6 0.000019534 0.000010007 -0.000089164 34 6 0.000135243 -0.000038675 -0.000166785 35 1 -0.000171832 -0.000195819 0.000179327 36 1 0.000108101 -0.000033949 -0.000012389 37 1 -0.000055487 0.000318535 0.000109633 38 6 0.000004820 -0.000008664 0.000024732 39 1 -0.000005315 -0.000012978 0.000012286 40 7 0.000128024 -0.000505442 0.000159862 41 1 -0.000213948 0.000167278 0.000056682 42 1 -0.000047695 -0.000069269 -0.000070273 43 1 0.000173105 0.000163193 0.000054662 44 1 -0.000049477 0.000150132 -0.000191725 45 1 0.000004647 0.000003595 -0.000008262 46 6 0.000018378 0.000011168 0.000000539 47 1 -0.000008594 -0.000021364 -0.000010699 48 1 0.000005149 -0.000006046 -0.000026309 49 6 0.000016113 0.000008048 0.000008794 50 6 0.000014115 0.000007362 0.000072571 51 1 -0.000015071 -0.000004666 -0.000000257 52 1 0.000016807 -0.000006540 -0.000010129 53 1 -0.000017874 -0.000011317 -0.000039179 54 6 -0.000021597 -0.000000650 0.000010719 55 1 0.000007582 0.000003343 -0.000016106 56 6 -0.000007549 -0.000012126 0.000040009 57 1 -0.000001894 0.000023689 -0.000019672 58 1 0.000012172 0.000003011 -0.000008740 59 17 -0.000021960 -0.000027904 -0.000039118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505442 RMS 0.000079916 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 = 0.14083 NET REACTION COORDINATE UP TO THIS POINT = 17.29127 # 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 -5.210175 -0.697227 -0.477152 2 6 0 -1.939599 1.278383 0.020670 3 6 0 -1.927570 0.198386 0.817518 4 6 0 -1.801384 -1.180687 0.216920 5 6 0 -3.112507 -2.006370 0.235634 6 6 0 -4.123244 -1.464075 -0.734525 7 1 0 -1.853060 1.099019 -1.052338 8 1 0 -1.447364 -1.108585 -0.816397 9 1 0 -1.045429 -1.753459 0.767455 10 1 0 -2.852491 -3.037413 -0.040427 11 1 0 -3.506342 -2.042246 1.255800 12 1 0 -3.854043 -1.583895 -1.786940 13 6 0 -6.011506 -0.100259 -1.600359 14 1 0 -5.661451 -0.424188 -2.582669 15 1 0 -7.079645 -0.327366 -1.506597 16 1 0 -5.934204 0.991760 -1.563778 17 6 0 -5.672924 -0.322547 0.900550 18 1 0 -5.482722 0.743506 1.063771 19 1 0 -6.754253 -0.459651 1.008727 20 1 0 -5.164542 -0.865414 1.697110 21 6 0 -1.984302 0.238375 2.319939 22 1 0 -1.047060 -0.135385 2.748309 23 1 0 -2.154884 1.239941 2.713863 24 1 0 -2.779366 -0.404688 2.714530 25 6 0 -2.013596 2.726743 0.396047 26 1 0 -2.975906 3.137636 0.060962 27 1 0 -1.988924 2.861099 1.480148 28 6 0 -0.898798 3.563484 -0.265602 29 1 0 -1.006212 3.499366 -1.353928 30 1 0 -1.064294 4.614667 0.003402 31 6 0 1.343365 2.672140 -0.800838 32 1 0 0.962666 2.587283 -1.819612 33 6 0 0.502163 3.158488 0.124575 34 6 0 0.849699 3.355442 1.573316 35 1 0 0.243822 2.708382 2.217565 36 1 0 1.896000 3.144321 1.792455 37 1 0 0.644707 4.386975 1.881706 38 6 0 2.752050 2.193121 -0.623367 39 1 0 3.141772 2.440849 0.367317 40 7 0 -6.003763 -3.761975 -0.649638 41 1 0 -5.388215 -4.492202 -1.008037 42 1 0 -6.278106 -3.995348 0.305025 43 1 0 -6.837272 -3.709183 -1.235362 44 1 0 -5.483891 -2.810757 -0.662052 45 1 0 3.394557 2.706179 -1.348901 46 6 0 2.859585 0.670204 -0.835871 47 1 0 2.193416 0.171174 -0.125196 48 1 0 2.484913 0.432196 -1.841398 49 6 0 4.256170 0.119937 -0.694640 50 6 0 5.251218 0.588772 -1.718290 51 1 0 5.543096 1.629648 -1.539552 52 1 0 6.161676 -0.010564 -1.737011 53 1 0 4.809693 0.552705 -2.719949 54 6 0 4.532558 -0.733864 0.304589 55 1 0 3.725994 -1.015584 0.978640 56 6 0 5.842335 -1.365351 0.604471 57 1 0 6.116187 -1.243062 1.652976 58 1 0 6.656043 -0.995838 -0.015375 59 17 0 5.780122 -3.163860 0.342591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2703449 0.0873004 0.0720841 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5974878308 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000098 0.000093 0.000053 Rot= 1.000000 -0.000003 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) = -1298.96086087 A.U. after 10 cycles NFock= 10 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 0.11786734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013673 0.000060109 0.000044064 2 6 -0.000000766 0.000003930 0.000027650 3 6 -0.000015025 -0.000015497 0.000058482 4 6 -0.000015681 0.000007653 -0.000010786 5 6 -0.000045542 -0.000069517 -0.000018305 6 6 0.000177627 0.000015751 -0.000130952 7 1 0.000003616 0.000007974 -0.000000414 8 1 0.000002810 0.000009930 -0.000011681 9 1 -0.000003109 0.000002582 -0.000006785 10 1 -0.000016057 0.000030851 -0.000004785 11 1 -0.000002800 0.000007600 0.000008200 12 1 -0.000018859 -0.000026369 0.000073531 13 6 -0.000003897 0.000021286 0.000040175 14 1 -0.000003100 0.000046769 0.000029566 15 1 0.000067948 -0.000017000 -0.000010032 16 1 -0.000039846 -0.000075436 -0.000035034 17 6 -0.000085668 -0.000016155 0.000001351 18 1 -0.000025388 0.000000738 -0.000030594 19 1 -0.000003671 0.000000548 0.000024562 20 1 0.000019042 0.000005930 -0.000004243 21 6 0.000164277 0.000070314 -0.000024206 22 1 -0.000050313 0.000012449 -0.000047721 23 1 -0.000008347 -0.000027155 -0.000008458 24 1 -0.000107663 -0.000013100 0.000007750 25 6 -0.000010518 -0.000008888 0.000002729 26 1 -0.000000519 0.000008748 -0.000001486 27 1 0.000001893 0.000001287 -0.000002123 28 6 -0.000006093 -0.000020427 -0.000031974 29 1 -0.000000464 0.000004723 -0.000005041 30 1 0.000003635 0.000038041 0.000004948 31 6 0.000072596 -0.000032656 -0.000008144 32 1 -0.000017701 -0.000018221 -0.000109982 33 6 -0.000042086 -0.000002989 0.000099848 34 6 -0.000036393 0.000007088 0.000113260 35 1 0.000024650 0.000043906 0.000012198 36 1 -0.000003546 0.000037307 0.000005853 37 1 0.000008927 -0.000075150 -0.000060590 38 6 -0.000016503 0.000015530 0.000032279 39 1 -0.000006053 0.000001326 -0.000014089 40 7 -0.000100708 0.000305147 0.000063911 41 1 -0.000035044 -0.000097472 -0.000009773 42 1 0.000104053 0.000056291 -0.000252712 43 1 0.000029009 -0.000136461 0.000054496 44 1 0.000052405 -0.000143144 0.000184822 45 1 0.000013528 0.000003542 0.000001267 46 6 -0.000017436 0.000002396 -0.000019042 47 1 -0.000013761 0.000003460 0.000004493 48 1 0.000010407 -0.000002292 0.000002954 49 6 0.000010030 -0.000002278 -0.000006622 50 6 0.000039192 0.000117637 -0.000119307 51 1 -0.000054574 -0.000207822 -0.000057183 52 1 -0.000072618 0.000090207 -0.000013309 53 1 0.000113277 -0.000014964 0.000215922 54 6 -0.000002814 0.000007563 -0.000044867 55 1 0.000003658 0.000010074 -0.000005484 56 6 -0.000002486 -0.000005348 -0.000035040 57 1 0.000003338 -0.000016177 0.000018473 58 1 -0.000021599 -0.000005011 0.000019240 59 17 -0.000005594 -0.000009161 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305147 RMS 0.000060727 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 = 0.13928 NET REACTION COORDINATE UP TO THIS POINT = 17.43056 # 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 -5.209480 -0.699023 -0.478246 2 6 0 -1.940689 1.279915 0.020755 3 6 0 -1.928027 0.200829 0.818565 4 6 0 -1.800785 -1.178855 0.219483 5 6 0 -3.111333 -2.005523 0.238775 6 6 0 -4.121076 -1.465208 -0.733288 7 1 0 -1.853850 1.099595 -1.052035 8 1 0 -1.446591 -1.107517 -0.813854 9 1 0 -1.044486 -1.750400 0.770827 10 1 0 -2.850610 -3.036855 -0.035352 11 1 0 -3.505982 -2.039626 1.258743 12 1 0 -3.851125 -1.587100 -1.785171 13 6 0 -6.010062 -0.104732 -1.603360 14 1 0 -5.658822 -0.430336 -2.584793 15 1 0 -7.078203 -0.332419 -1.510279 16 1 0 -5.933432 0.987360 -1.569223 17 6 0 -5.674336 -0.322294 0.898259 18 1 0 -5.485728 0.744606 1.058928 19 1 0 -6.755668 -0.460513 1.005980 20 1 0 -5.165541 -0.862611 1.696519 21 6 0 -1.984643 0.242901 2.320701 22 1 0 -1.047542 -0.130069 2.749475 23 1 0 -2.155970 1.244737 2.713151 24 1 0 -2.780719 -0.399409 2.715828 25 6 0 -2.014851 2.728661 0.394659 26 1 0 -2.976680 3.139619 0.058224 27 1 0 -1.991021 2.864194 1.478629 28 6 0 -0.899009 3.564172 -0.266803 29 1 0 -1.005668 3.499483 -1.355185 30 1 0 -1.063780 4.615805 0.001379 31 6 0 1.343321 2.672242 -0.800311 32 1 0 0.963497 2.587639 -1.819580 33 6 0 0.501434 3.158414 0.124739 34 6 0 0.847928 3.356152 1.573529 35 1 0 0.244161 2.707772 2.217616 36 1 0 1.894959 3.149057 1.793156 37 1 0 0.639494 4.386683 1.880930 38 6 0 2.751987 2.193722 -0.621982 39 1 0 3.140550 2.440726 0.369297 40 7 0 -6.000063 -3.763461 -0.647337 41 1 0 -5.387981 -4.492886 -1.014150 42 1 0 -6.264898 -4.000912 0.309105 43 1 0 -6.839655 -3.709750 -1.224484 44 1 0 -5.480094 -2.812726 -0.659485 45 1 0 3.394862 2.707905 -1.346360 46 6 0 2.860559 0.671142 -0.836058 47 1 0 2.193435 0.171112 -0.126985 48 1 0 2.487595 0.434111 -1.842414 49 6 0 4.257097 0.120984 -0.693251 50 6 0 5.254066 0.593254 -1.713300 51 1 0 5.537372 1.636275 -1.536849 52 1 0 6.168878 0.001040 -1.725664 53 1 0 4.818094 0.550547 -2.716519 54 6 0 4.531250 -0.736180 0.303777 55 1 0 3.723049 -1.020068 0.974970 56 6 0 5.840135 -1.368881 0.605066 57 1 0 6.111392 -1.249805 1.654658 58 1 0 6.655496 -0.997884 -0.011667 59 17 0 5.778257 -3.166662 0.338215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2701651 0.0873323 0.0720867 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5944639663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000084 0.000106 0.000158 Rot= 1.000000 0.000037 0.000024 -0.000024 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96086366 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11787578D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270634 -0.000110414 -0.000013846 2 6 0.000008573 0.000133160 -0.000101810 3 6 0.000006236 -0.000090348 0.000042400 4 6 0.000018058 0.000001120 0.000024438 5 6 0.000017656 0.000037909 0.000016636 6 6 -0.000299989 0.000176523 0.000021002 7 1 -0.000008823 0.000008102 -0.000028849 8 1 -0.000001598 -0.000002193 0.000006102 9 1 -0.000000282 0.000003917 -0.000011073 10 1 0.000002494 0.000008009 0.000002000 11 1 0.000003401 0.000000096 -0.000027274 12 1 0.000017176 0.000011510 0.000020967 13 6 -0.000022633 -0.000051792 -0.000071748 14 1 -0.000021651 0.000043404 0.000081094 15 1 0.000107601 0.000002283 -0.000010007 16 1 -0.000046091 -0.000041101 0.000003090 17 6 0.000026132 0.000047204 0.000048103 18 1 -0.000046464 -0.000105184 -0.000003518 19 1 0.000070694 -0.000021724 -0.000005895 20 1 -0.000051862 0.000068641 -0.000073672 21 6 -0.000282219 -0.000162997 0.000062479 22 1 0.000017167 -0.000058424 0.000053977 23 1 0.000039022 0.000089042 0.000022616 24 1 0.000184004 0.000086866 -0.000047404 25 6 -0.000000302 0.000008084 -0.000012238 26 1 0.000009859 -0.000008202 0.000006880 27 1 -0.000003387 -0.000003956 0.000000067 28 6 0.000006575 0.000014913 -0.000002059 29 1 0.000003536 -0.000005635 0.000009994 30 1 0.000002212 -0.000036559 -0.000006902 31 6 -0.000029679 0.000012636 0.000015001 32 1 -0.000011131 -0.000012415 -0.000010844 33 6 0.000010351 -0.000006540 -0.000140657 34 6 0.000195868 -0.000055049 -0.000121194 35 1 -0.000136968 -0.000158659 0.000177164 36 1 -0.000021248 -0.000011643 -0.000017984 37 1 -0.000052504 0.000269124 0.000091817 38 6 0.000002643 0.000009830 0.000024543 39 1 0.000004711 -0.000007451 0.000017397 40 7 -0.000126918 -0.000357127 0.000226471 41 1 -0.000149516 0.000142911 0.000046893 42 1 0.000076462 0.000054999 -0.000302920 43 1 0.000185230 0.000031464 0.000091412 44 1 0.000017035 0.000080925 -0.000046482 45 1 0.000012294 0.000015455 -0.000005903 46 6 0.000008055 -0.000008993 0.000001140 47 1 -0.000009808 -0.000014033 -0.000006424 48 1 -0.000002610 -0.000001065 -0.000023136 49 6 0.000040231 -0.000047884 0.000051702 50 6 -0.000028269 -0.000067816 0.000110086 51 1 0.000026160 0.000136658 0.000016934 52 1 0.000075770 -0.000071171 0.000016791 53 1 -0.000063528 -0.000014278 -0.000139441 54 6 -0.000020352 0.000032427 -0.000040378 55 1 0.000001925 0.000014112 -0.000010562 56 6 0.000005974 -0.000002272 0.000006331 57 1 -0.000005308 0.000007134 -0.000010659 58 1 -0.000010965 -0.000004433 0.000012035 59 17 -0.000019633 -0.000009101 -0.000034681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357127 RMS 0.000082708 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 = 0.13836 NET REACTION COORDINATE UP TO THIS POINT = 17.56892 # 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 -5.207786 -0.699698 -0.479494 2 6 0 -1.939355 1.280816 0.021411 3 6 0 -1.928936 0.202421 0.820900 4 6 0 -1.800248 -1.177741 0.223504 5 6 0 -3.110706 -2.004380 0.241744 6 6 0 -4.119761 -1.465699 -0.732329 7 1 0 -1.849966 1.099226 -1.051075 8 1 0 -1.444325 -1.107465 -0.809287 9 1 0 -1.044710 -1.748519 0.776664 10 1 0 -2.849276 -3.036016 -0.030720 11 1 0 -3.506784 -2.037315 1.261204 12 1 0 -3.847676 -1.588579 -1.783592 13 6 0 -6.007997 -0.108167 -1.606448 14 1 0 -5.654947 -0.433856 -2.586981 15 1 0 -7.075720 -0.337999 -1.514863 16 1 0 -5.934237 0.984270 -1.572928 17 6 0 -5.675277 -0.321592 0.895821 18 1 0 -5.488086 0.745394 1.055549 19 1 0 -6.756621 -0.460530 1.001852 20 1 0 -5.167589 -0.860390 1.695496 21 6 0 -1.989764 0.245689 2.323165 22 1 0 -1.054587 -0.130259 2.754907 23 1 0 -2.157974 1.249147 2.714260 24 1 0 -2.787346 -0.394157 2.717448 25 6 0 -2.014523 2.729955 0.393218 26 1 0 -2.976365 3.139879 0.055737 27 1 0 -1.991271 2.867152 1.476997 28 6 0 -0.898688 3.564588 -0.269096 29 1 0 -1.004610 3.497836 -1.357402 30 1 0 -1.063835 4.616535 -0.002876 31 6 0 1.344662 2.673599 -0.799682 32 1 0 0.966508 2.589505 -1.819668 33 6 0 0.501334 3.159506 0.124169 34 6 0 0.844991 3.355165 1.574418 35 1 0 0.249130 2.695289 2.215666 36 1 0 1.894479 3.159880 1.793098 37 1 0 0.623504 4.382196 1.887468 38 6 0 2.752837 2.194297 -0.619119 39 1 0 3.138449 2.437118 0.374418 40 7 0 -5.995886 -3.765573 -0.644444 41 1 0 -5.381525 -4.494812 -1.005805 42 1 0 -6.264296 -3.999754 0.310897 43 1 0 -6.832286 -3.714851 -1.225249 44 1 0 -5.477040 -2.813785 -0.658254 45 1 0 3.398030 2.711234 -1.339592 46 6 0 2.861661 0.672383 -0.838840 47 1 0 2.192027 0.169745 -0.133893 48 1 0 2.491886 0.439423 -1.847386 49 6 0 4.257654 0.121255 -0.693467 50 6 0 5.257435 0.594395 -1.710390 51 1 0 5.537474 1.638878 -1.534439 52 1 0 6.173891 0.004184 -1.717920 53 1 0 4.825342 0.548998 -2.715687 54 6 0 4.528889 -0.737468 0.302959 55 1 0 3.718676 -1.022066 0.971489 56 6 0 5.836774 -1.371019 0.606909 57 1 0 6.103912 -1.255544 1.657996 58 1 0 6.654455 -0.997669 -0.005351 59 17 0 5.776455 -3.167941 0.333545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700162 0.0873634 0.0720992 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5969836938 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000052 -0.000011 0.000201 Rot= 1.000000 0.000026 0.000031 -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) = -1298.96086444 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11807834D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586729 0.000274764 0.000027361 2 6 -0.000028407 -0.000251046 0.000188627 3 6 -0.000011889 0.000206056 -0.000088638 4 6 -0.000023633 0.000011705 0.000003849 5 6 -0.000055606 -0.000045282 -0.000006714 6 6 0.000631586 -0.000268531 -0.000022977 7 1 0.000002291 -0.000015995 0.000069703 8 1 -0.000008095 0.000001213 -0.000012828 9 1 -0.000007513 -0.000008849 0.000000939 10 1 -0.000027990 0.000016427 0.000002230 11 1 0.000010954 -0.000014976 -0.000027720 12 1 -0.000053070 0.000007686 0.000030832 13 6 -0.000037391 0.000151612 0.000063007 14 1 0.000056889 0.000023205 -0.000019468 15 1 0.000047747 -0.000035527 0.000029474 16 1 -0.000018348 -0.000124691 -0.000030619 17 6 -0.000011766 -0.000046457 -0.000082364 18 1 0.000008719 0.000078267 0.000008843 19 1 0.000030791 -0.000043852 -0.000018242 20 1 0.000029524 -0.000008147 0.000033518 21 6 0.000453192 0.000276071 0.000024513 22 1 -0.000187476 0.000113593 -0.000128330 23 1 -0.000003949 -0.000273415 -0.000054764 24 1 -0.000233865 -0.000029626 0.000004866 25 6 -0.000004651 -0.000000144 -0.000002867 26 1 -0.000019928 0.000013079 -0.000007538 27 1 0.000009079 -0.000003766 0.000005908 28 6 0.000006125 0.000000258 -0.000014784 29 1 -0.000006255 0.000006456 -0.000009261 30 1 0.000004357 0.000037735 0.000010283 31 6 0.000025087 0.000005996 0.000016644 32 1 0.000006975 0.000003450 0.000017084 33 6 0.000021565 0.000002245 0.000148692 34 6 -0.000188970 0.000065646 0.000115485 35 1 0.000119176 0.000181472 -0.000141030 36 1 -0.000009038 0.000014715 -0.000001886 37 1 0.000067161 -0.000286346 -0.000126468 38 6 0.000013078 0.000002406 0.000021654 39 1 -0.000016237 -0.000010827 -0.000029306 40 7 0.000268501 0.000393461 0.000011598 41 1 0.000210778 -0.000286119 -0.000164497 42 1 -0.000111199 -0.000079811 0.000369460 43 1 -0.000321141 0.000027539 -0.000224857 44 1 -0.000028389 -0.000089688 0.000032496 45 1 -0.000014745 -0.000019655 0.000019766 46 6 0.000006284 0.000008673 -0.000026123 47 1 0.000016877 0.000013228 -0.000023607 48 1 0.000016653 0.000006114 0.000020452 49 6 0.000003583 0.000034934 -0.000027379 50 6 0.000041050 0.000093657 -0.000039046 51 1 -0.000040229 -0.000164054 -0.000038832 52 1 -0.000068240 0.000053998 -0.000025552 53 1 0.000060854 -0.000008185 0.000141529 54 6 -0.000021601 -0.000012770 0.000015395 55 1 0.000029048 0.000009852 -0.000022822 56 6 0.000002597 -0.000001195 0.000035993 57 1 -0.000004977 0.000002958 -0.000040704 58 1 -0.000026372 -0.000016725 0.000020670 59 17 -0.000022820 0.000007208 -0.000031646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631586 RMS 0.000122435 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 = 0.14494 NET REACTION COORDINATE UP TO THIS POINT = 17.71385 # 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 -5.207609 -0.700393 -0.481398 2 6 0 -1.940675 1.280932 0.022125 3 6 0 -1.929082 0.203773 0.822423 4 6 0 -1.799782 -1.177088 0.226602 5 6 0 -3.110172 -2.003802 0.244096 6 6 0 -4.117510 -1.466148 -0.731750 7 1 0 -1.851479 1.098017 -1.049997 8 1 0 -1.442820 -1.107870 -0.805904 9 1 0 -1.044919 -1.747306 0.781226 10 1 0 -2.848551 -3.035672 -0.027042 11 1 0 -3.507536 -2.035854 1.263034 12 1 0 -3.845349 -1.590962 -1.782654 13 6 0 -6.006447 -0.110300 -1.609765 14 1 0 -5.651477 -0.436805 -2.589591 15 1 0 -7.074031 -0.340737 -1.518899 16 1 0 -5.932978 0.981858 -1.577603 17 6 0 -5.675417 -0.320067 0.892978 18 1 0 -5.489364 0.747665 1.050640 19 1 0 -6.756526 -0.460445 0.998970 20 1 0 -5.167080 -0.856635 1.693943 21 6 0 -1.989714 0.248930 2.324330 22 1 0 -1.055108 -0.125864 2.756445 23 1 0 -2.158915 1.252062 2.714336 24 1 0 -2.788919 -0.390008 2.718570 25 6 0 -2.015668 2.730595 0.392216 26 1 0 -2.977289 3.140541 0.053974 27 1 0 -1.992499 2.869026 1.475847 28 6 0 -0.899145 3.563973 -0.270668 29 1 0 -1.004280 3.495519 -1.358956 30 1 0 -1.064178 4.616466 -0.006263 31 6 0 1.345111 2.673353 -0.798117 32 1 0 0.968299 2.588809 -1.818502 33 6 0 0.500493 3.159290 0.124496 34 6 0 0.842485 3.356959 1.574400 35 1 0 0.250720 2.694367 2.215660 36 1 0 1.893331 3.168872 1.793271 37 1 0 0.614533 4.382226 1.886001 38 6 0 2.753142 2.194559 -0.615827 39 1 0 3.135831 2.433441 0.379785 40 7 0 -5.992812 -3.767945 -0.640596 41 1 0 -5.381343 -4.496031 -1.010858 42 1 0 -6.251063 -4.005294 0.317645 43 1 0 -6.836119 -3.716453 -1.212579 44 1 0 -5.475141 -2.816078 -0.656823 45 1 0 3.399821 2.714945 -1.332467 46 6 0 2.863491 0.673651 -0.841624 47 1 0 2.191475 0.167766 -0.141284 48 1 0 2.497535 0.444819 -1.852518 49 6 0 4.259088 0.122349 -0.693255 50 6 0 5.261446 0.597899 -1.706233 51 1 0 5.532569 1.644962 -1.533583 52 1 0 6.182314 0.014702 -1.706121 53 1 0 4.835359 0.544653 -2.713506 54 6 0 4.527120 -0.739078 0.301755 55 1 0 3.714662 -1.025492 0.966690 56 6 0 5.833793 -1.373764 0.608492 57 1 0 6.097076 -1.261577 1.660862 58 1 0 6.653776 -0.998739 0.000392 59 17 0 5.774229 -3.169807 0.329283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2698778 0.0873937 0.0721060 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6027945843 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000084 0.000073 0.000161 Rot= 1.000000 0.000031 0.000024 -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) = -1298.96086672 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11876750D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642309 -0.000247784 -0.000010302 2 6 0.000030097 0.000182509 -0.000113821 3 6 -0.000011501 -0.000145837 0.000099878 4 6 0.000014895 0.000008750 0.000025663 5 6 0.000019984 0.000009188 0.000034856 6 6 -0.000628588 0.000259630 -0.000004317 7 1 -0.000002368 0.000011917 -0.000051099 8 1 0.000003509 0.000000025 -0.000003848 9 1 0.000013453 -0.000001094 -0.000005912 10 1 0.000012624 -0.000020108 -0.000010686 11 1 -0.000004296 0.000010090 0.000009582 12 1 0.000051861 0.000020214 -0.000014008 13 6 0.000062703 -0.000143298 -0.000132566 14 1 -0.000065941 0.000026915 0.000101338 15 1 0.000000841 -0.000015158 -0.000045517 16 1 -0.000028765 0.000092158 0.000020663 17 6 -0.000013793 0.000018147 0.000047248 18 1 -0.000052762 -0.000065935 -0.000018496 19 1 -0.000017123 0.000004520 0.000040753 20 1 -0.000019896 0.000028379 -0.000050043 21 6 -0.000329946 -0.000080474 0.000008798 22 1 0.000118263 -0.000120871 0.000097767 23 1 0.000013556 0.000110582 0.000015581 24 1 0.000178374 0.000071758 -0.000047652 25 6 -0.000004622 -0.000002287 -0.000018499 26 1 0.000012995 -0.000006685 0.000004526 27 1 -0.000005150 -0.000002229 0.000004008 28 6 -0.000017641 -0.000008202 -0.000021246 29 1 -0.000000917 0.000001612 -0.000001231 30 1 -0.000000491 -0.000004807 0.000006973 31 6 -0.000003068 -0.000003924 0.000004625 32 1 -0.000012036 -0.000005202 -0.000022342 33 6 -0.000023955 0.000005677 -0.000118596 34 6 0.000153067 -0.000021871 -0.000014967 35 1 -0.000056162 -0.000069428 0.000076348 36 1 -0.000074625 -0.000020996 0.000011573 37 1 0.000005762 0.000155929 0.000081146 38 6 0.000020239 -0.000002690 0.000034877 39 1 -0.000008810 -0.000014369 -0.000031670 40 7 -0.000169436 -0.000234881 0.000135498 41 1 -0.000118227 0.000079414 0.000035873 42 1 0.000079912 0.000057425 -0.000289198 43 1 0.000203696 0.000010563 0.000117306 44 1 0.000024738 0.000071951 0.000033020 45 1 -0.000007051 -0.000015496 0.000014866 46 6 -0.000011330 -0.000002344 -0.000030425 47 1 0.000012957 0.000015902 -0.000022407 48 1 0.000016659 0.000006799 0.000034433 49 6 0.000015107 -0.000033835 0.000026993 50 6 0.000059040 -0.000020621 0.000008054 51 1 0.000016072 0.000006345 -0.000012096 52 1 -0.000051028 0.000012750 -0.000001579 53 1 0.000008165 0.000007282 0.000000469 54 6 -0.000007313 0.000018983 -0.000024672 55 1 -0.000001767 0.000007096 0.000004353 56 6 0.000001287 0.000004619 0.000009793 57 1 0.000001577 -0.000001420 -0.000013767 58 1 -0.000018933 -0.000009523 0.000012855 59 17 -0.000026202 0.000004241 -0.000028755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642309 RMS 0.000098205 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 = 0.14054 NET REACTION COORDINATE UP TO THIS POINT = 17.85439 # 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 -5.205641 -0.700814 -0.482093 2 6 0 -1.939730 1.281161 0.021956 3 6 0 -1.929818 0.204483 0.823856 4 6 0 -1.799882 -1.177021 0.229736 5 6 0 -3.110482 -2.003549 0.247032 6 6 0 -4.117168 -1.467255 -0.730748 7 1 0 -1.849059 1.097197 -1.050001 8 1 0 -1.441741 -1.109052 -0.802458 9 1 0 -1.045517 -1.746597 0.785798 10 1 0 -2.848700 -3.035965 -0.021972 11 1 0 -3.508895 -2.033580 1.265699 12 1 0 -3.842535 -1.592870 -1.780904 13 6 0 -6.003624 -0.112910 -1.612364 14 1 0 -5.648179 -0.441421 -2.591084 15 1 0 -7.071468 -0.342985 -1.522333 16 1 0 -5.930392 0.979584 -1.582092 17 6 0 -5.676665 -0.319164 0.890955 18 1 0 -5.493494 0.749241 1.046714 19 1 0 -6.757869 -0.461292 0.995945 20 1 0 -5.168209 -0.853055 1.693495 21 6 0 -1.992448 0.251133 2.325848 22 1 0 -1.057719 -0.123939 2.759850 23 1 0 -2.161486 1.255375 2.714658 24 1 0 -2.790232 -0.388175 2.720267 25 6 0 -2.016051 2.731090 0.390448 26 1 0 -2.977374 3.139986 0.050163 27 1 0 -1.995031 2.870629 1.473987 28 6 0 -0.899198 3.564744 -0.271508 29 1 0 -1.003644 3.496502 -1.359878 30 1 0 -1.064654 4.617108 -0.006975 31 6 0 1.345134 2.673581 -0.797923 32 1 0 0.968678 2.589050 -1.818571 33 6 0 0.500296 3.160051 0.124287 34 6 0 0.841690 3.357234 1.574942 35 1 0 0.240448 2.702689 2.216429 36 1 0 1.889200 3.156340 1.796804 37 1 0 0.625591 4.386218 1.884927 38 6 0 2.753116 2.194634 -0.614985 39 1 0 3.134635 2.431854 0.381409 40 7 0 -5.990053 -3.768971 -0.638601 41 1 0 -5.388020 -4.493483 -1.032137 42 1 0 -6.225957 -4.017871 0.322785 43 1 0 -6.846665 -3.709492 -1.190460 44 1 0 -5.471719 -2.817089 -0.654858 45 1 0 3.400612 2.716483 -1.329858 46 6 0 2.864180 0.674224 -0.843519 47 1 0 2.190667 0.166896 -0.145667 48 1 0 2.500623 0.447246 -1.855639 49 6 0 4.259549 0.122868 -0.693109 50 6 0 5.264677 0.601045 -1.702244 51 1 0 5.540510 1.645551 -1.522233 52 1 0 6.182695 0.013836 -1.705152 53 1 0 4.839541 0.556768 -2.710139 54 6 0 4.525407 -0.740469 0.300740 55 1 0 3.711422 -1.028439 0.963169 56 6 0 5.831496 -1.375503 0.609131 57 1 0 6.092347 -1.265638 1.662360 58 1 0 6.652775 -0.999031 0.003729 59 17 0 5.772850 -3.170911 0.326031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2697647 0.0874173 0.0721129 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5811487020 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000064 0.000039 0.000148 Rot= 1.000000 0.000007 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) = -1298.96086790 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11858613D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000753747 0.000329187 -0.000004524 2 6 -0.000039953 -0.000301159 0.000204148 3 6 0.000023251 0.000264629 -0.000159623 4 6 -0.000008840 -0.000003231 0.000014531 5 6 -0.000005604 0.000012112 0.000034569 6 6 0.000756323 -0.000376273 0.000107792 7 1 0.000010615 -0.000013300 0.000058178 8 1 -0.000015453 0.000001029 -0.000004882 9 1 -0.000021445 0.000005732 -0.000012434 10 1 -0.000009015 -0.000005531 -0.000010221 11 1 0.000011110 -0.000019088 -0.000032280 12 1 -0.000060408 0.000017374 -0.000043218 13 6 -0.000075447 0.000140917 0.000001630 14 1 0.000025964 0.000018858 -0.000028824 15 1 0.000072890 -0.000023482 0.000009904 16 1 -0.000021724 -0.000077972 -0.000017259 17 6 -0.000016567 0.000018499 -0.000003240 18 1 0.000001335 -0.000008276 0.000009747 19 1 0.000135555 -0.000049874 -0.000037613 20 1 -0.000011211 0.000016980 0.000013452 21 6 0.000579664 0.000235373 0.000102867 22 1 -0.000282733 0.000183420 -0.000198683 23 1 0.000003383 -0.000299939 -0.000063721 24 1 -0.000308267 -0.000060929 0.000053997 25 6 -0.000008659 0.000010738 -0.000004048 26 1 -0.000004873 0.000005526 0.000001029 27 1 0.000008357 -0.000003894 -0.000009915 28 6 0.000019815 0.000010684 0.000005026 29 1 0.000003403 0.000004720 0.000002442 30 1 0.000002159 0.000015829 0.000007034 31 6 0.000003137 0.000014914 0.000010516 32 1 0.000017627 0.000005245 0.000052101 33 6 0.000023264 -0.000011668 0.000170467 34 6 -0.000283552 0.000044107 0.000020365 35 1 0.000079194 0.000132954 -0.000122475 36 1 0.000146982 -0.000003680 0.000003578 37 1 0.000037205 -0.000201327 -0.000118129 38 6 0.000002364 0.000005228 -0.000010573 39 1 0.000000545 -0.000006907 -0.000002683 40 7 -0.000147258 -0.000462177 0.000032585 41 1 -0.000385687 0.000426609 0.000213378 42 1 0.000077083 0.000098235 -0.000549330 43 1 0.000506098 -0.000035125 0.000351837 44 1 -0.000051064 -0.000057714 -0.000034541 45 1 -0.000013985 -0.000011377 0.000011334 46 6 0.000002843 0.000000645 -0.000008961 47 1 0.000017817 0.000007701 -0.000018563 48 1 -0.000003311 0.000005389 0.000005133 49 6 -0.000006268 0.000045497 -0.000020887 50 6 -0.000049524 0.000026434 0.000102420 51 1 0.000005975 0.000079475 0.000016392 52 1 0.000101965 -0.000087150 -0.000010362 53 1 -0.000051296 -0.000024277 -0.000087976 54 6 -0.000023840 -0.000031807 0.000024928 55 1 0.000013924 0.000004375 -0.000005122 56 6 -0.000007869 -0.000006085 0.000037741 57 1 0.000002392 0.000018793 -0.000021872 58 1 -0.000001787 0.000000975 0.000001330 59 17 -0.000022855 -0.000025944 -0.000038488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756323 RMS 0.000151696 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 = 0.14184 NET REACTION COORDINATE UP TO THIS POINT = 17.99623 # 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 -5.206410 -0.702003 -0.483192 2 6 0 -1.940513 1.281517 0.022125 3 6 0 -1.929739 0.206227 0.824927 4 6 0 -1.799274 -1.176067 0.232718 5 6 0 -3.109709 -2.002627 0.250512 6 6 0 -4.115282 -1.467995 -0.728873 7 1 0 -1.849155 1.096337 -1.049476 8 1 0 -1.440841 -1.109511 -0.799454 9 1 0 -1.045242 -1.744837 0.789954 10 1 0 -2.847846 -3.035445 -0.016903 11 1 0 -3.508980 -2.031430 1.268825 12 1 0 -3.840702 -1.595302 -1.778959 13 6 0 -6.003317 -0.116131 -1.615177 14 1 0 -5.646361 -0.445698 -2.593190 15 1 0 -7.070861 -0.346889 -1.525815 16 1 0 -5.930721 0.976189 -1.586395 17 6 0 -5.677784 -0.318207 0.889029 18 1 0 -5.496725 0.750966 1.042660 19 1 0 -6.758436 -0.462836 0.994090 20 1 0 -5.168329 -0.849466 1.692803 21 6 0 -1.992531 0.254785 2.326709 22 1 0 -1.058429 -0.118260 2.760589 23 1 0 -2.162493 1.258782 2.714105 24 1 0 -2.792293 -0.383250 2.721504 25 6 0 -2.017337 2.731853 0.389183 26 1 0 -2.977938 3.140678 0.046689 27 1 0 -1.998592 2.872092 1.472647 28 6 0 -0.899128 3.565289 -0.270984 29 1 0 -1.002613 3.497983 -1.359493 30 1 0 -1.064374 4.617600 -0.005899 31 6 0 1.344423 2.672241 -0.796685 32 1 0 0.967410 2.586461 -1.816981 33 6 0 0.500056 3.159824 0.125400 34 6 0 0.842760 3.361217 1.574622 35 1 0 0.227798 2.724542 2.220104 36 1 0 1.886218 3.142171 1.799910 37 1 0 0.646213 4.396414 1.874881 38 6 0 2.752586 2.193948 -0.614380 39 1 0 3.134123 2.430231 0.382202 40 7 0 -5.987313 -3.771517 -0.638663 41 1 0 -5.387600 -4.494413 -1.035281 42 1 0 -6.222291 -4.023470 0.320796 43 1 0 -6.843499 -3.709454 -1.188165 44 1 0 -5.469137 -2.819664 -0.653484 45 1 0 3.399727 2.717030 -1.328627 46 6 0 2.864429 0.674034 -0.844980 47 1 0 2.189955 0.165379 -0.149049 48 1 0 2.502666 0.448442 -1.858066 49 6 0 4.259726 0.123230 -0.692902 50 6 0 5.267315 0.605945 -1.697599 51 1 0 5.547132 1.648014 -1.508539 52 1 0 6.183133 0.014995 -1.704832 53 1 0 4.842606 0.571724 -2.706243 54 6 0 4.523712 -0.743064 0.298967 55 1 0 3.708371 -1.033926 0.958525 56 6 0 5.829677 -1.377786 0.608483 57 1 0 6.089305 -1.268794 1.662102 58 1 0 6.651479 -1.000282 0.004419 59 17 0 5.771825 -3.172887 0.323315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2695889 0.0874359 0.0721084 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5243551488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000066 0.000142 0.000057 Rot= 1.000000 0.000020 0.000020 -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) = -1298.96086941 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11819792D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678028 -0.000324921 0.000012237 2 6 0.000041270 0.000214586 -0.000152185 3 6 -0.000032005 -0.000168635 0.000126685 4 6 0.000020326 0.000013688 0.000038690 5 6 -0.000007982 0.000005651 0.000023364 6 6 -0.000673783 0.000303683 -0.000057182 7 1 -0.000010141 0.000013788 -0.000017209 8 1 0.000008292 0.000005780 -0.000003842 9 1 0.000016313 0.000001504 -0.000009665 10 1 0.000011781 -0.000004314 -0.000007539 11 1 0.000004709 0.000010342 -0.000004811 12 1 0.000045200 0.000016270 0.000047031 13 6 0.000104760 -0.000117842 -0.000083709 14 1 -0.000029446 0.000027850 0.000073527 15 1 -0.000062114 -0.000031504 -0.000017889 16 1 -0.000016462 0.000083830 0.000008371 17 6 0.000000799 0.000011932 0.000022044 18 1 -0.000041059 -0.000069199 -0.000018036 19 1 -0.000022719 0.000004448 0.000034957 20 1 -0.000022435 0.000034260 -0.000061728 21 6 -0.000524183 0.000012823 -0.000094182 22 1 0.000268696 -0.000220736 0.000198086 23 1 0.000005729 0.000122396 0.000015938 24 1 0.000244494 0.000074606 -0.000070585 25 6 -0.000008220 0.000013018 -0.000013132 26 1 0.000016560 -0.000007507 0.000009103 27 1 -0.000000168 -0.000000211 -0.000002701 28 6 -0.000016034 0.000000272 0.000004555 29 1 0.000001115 -0.000005131 0.000000942 30 1 0.000002724 -0.000011749 0.000000647 31 6 -0.000053566 0.000006603 0.000023951 32 1 0.000000349 0.000003590 0.000023563 33 6 0.000015851 -0.000013058 -0.000127841 34 6 0.000171785 -0.000037284 -0.000069530 35 1 -0.000046391 -0.000081546 0.000069079 36 1 -0.000081447 0.000017576 -0.000007764 37 1 -0.000039179 0.000153529 0.000080029 38 6 -0.000002068 -0.000018313 0.000009383 39 1 0.000007033 -0.000003088 0.000010916 40 7 0.000258703 0.000368537 0.000019927 41 1 0.000335042 -0.000325516 -0.000206676 42 1 -0.000074933 -0.000086309 0.000517478 43 1 -0.000561344 0.000031225 -0.000362382 44 1 0.000044084 0.000010008 0.000044029 45 1 0.000007885 0.000010084 -0.000002568 46 6 0.000003297 -0.000013039 -0.000007212 47 1 0.000012253 0.000004483 -0.000008500 48 1 0.000004018 0.000003741 0.000004460 49 6 0.000032716 -0.000021163 0.000023204 50 6 -0.000016285 0.000047676 0.000053490 51 1 -0.000020667 -0.000044943 -0.000018847 52 1 0.000014974 -0.000013601 -0.000003463 53 1 0.000001321 -0.000018514 0.000024961 54 6 -0.000025847 0.000016204 -0.000037069 55 1 0.000032631 0.000026600 -0.000028034 56 6 -0.000016607 -0.000013390 0.000006805 57 1 -0.000005142 0.000001117 -0.000008955 58 1 0.000001535 -0.000005604 0.000000928 59 17 -0.000004045 -0.000014578 -0.000025146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678028 RMS 0.000133642 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 = 0.13847 NET REACTION COORDINATE UP TO THIS POINT = 18.13471 # 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 -5.205742 -0.703115 -0.483977 2 6 0 -1.940048 1.282777 0.022153 3 6 0 -1.930527 0.207563 0.825650 4 6 0 -1.799498 -1.174941 0.234078 5 6 0 -3.109787 -2.002009 0.251497 6 6 0 -4.115444 -1.468696 -0.728826 7 1 0 -1.847899 1.097172 -1.049322 8 1 0 -1.440411 -1.108587 -0.797897 9 1 0 -1.045431 -1.743199 0.791858 10 1 0 -2.847180 -3.034915 -0.014813 11 1 0 -3.509468 -2.030040 1.269600 12 1 0 -3.839312 -1.596211 -1.778334 13 6 0 -6.002869 -0.119123 -1.617032 14 1 0 -5.645236 -0.449601 -2.594300 15 1 0 -7.070615 -0.350927 -1.528052 16 1 0 -5.931489 0.973688 -1.589691 17 6 0 -5.678831 -0.318676 0.887421 18 1 0 -5.500819 0.751084 1.039552 19 1 0 -6.759258 -0.465810 0.992436 20 1 0 -5.168353 -0.847463 1.691961 21 6 0 -1.994912 0.256804 2.327402 22 1 0 -1.060752 -0.117335 2.763379 23 1 0 -2.165097 1.261190 2.714304 24 1 0 -2.793659 -0.381843 2.721662 25 6 0 -2.017418 2.733196 0.388525 26 1 0 -2.977782 3.141593 0.044967 27 1 0 -1.999792 2.873996 1.471911 28 6 0 -0.898928 3.566512 -0.271222 29 1 0 -1.001923 3.498919 -1.359744 30 1 0 -1.064342 4.618833 -0.006475 31 6 0 1.344211 2.671516 -0.795387 32 1 0 0.966942 2.583893 -1.815253 33 6 0 0.500157 3.161237 0.125662 34 6 0 0.843117 3.365553 1.574303 35 1 0 0.219550 2.738625 2.221907 36 1 0 1.883810 3.135448 1.802151 37 1 0 0.657719 4.404836 1.869934 38 6 0 2.752462 2.193449 -0.612797 39 1 0 3.133470 2.428848 0.384206 40 7 0 -5.985380 -3.773625 -0.637005 41 1 0 -5.394304 -4.491308 -1.060407 42 1 0 -6.193330 -4.038543 0.327525 43 1 0 -6.858433 -3.705210 -1.163095 44 1 0 -5.467981 -2.821426 -0.652746 45 1 0 3.399860 2.717598 -1.326115 46 6 0 2.864929 0.673890 -0.845059 47 1 0 2.190003 0.164281 -0.150339 48 1 0 2.504197 0.449362 -1.858727 49 6 0 4.260175 0.123216 -0.692407 50 6 0 5.268985 0.608355 -1.694533 51 1 0 5.552552 1.648272 -1.499151 52 1 0 6.182757 0.014014 -1.705660 53 1 0 4.843757 0.581743 -2.703182 54 6 0 4.523218 -0.744865 0.297966 55 1 0 3.707241 -1.037095 0.955959 56 6 0 5.828971 -1.379778 0.607800 57 1 0 6.087831 -1.271641 1.661647 58 1 0 6.651181 -1.001815 0.004611 59 17 0 5.771392 -3.174529 0.321102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2693941 0.0874425 0.0720942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3804714853 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000031 0.000051 0.000090 Rot= 1.000000 0.000008 0.000008 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96086553 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11799306D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406901 0.000219284 -0.000027357 2 6 -0.000023134 -0.000099970 0.000085940 3 6 0.000013212 0.000098159 -0.000043192 4 6 -0.000013480 0.000010137 0.000000425 5 6 0.000049303 0.000024765 0.000004423 6 6 0.000425566 -0.000208091 0.000027143 7 1 0.000006706 -0.000003314 0.000005683 8 1 -0.000011491 -0.000003201 -0.000003098 9 1 -0.000017416 -0.000002089 -0.000008062 10 1 -0.000005800 -0.000012051 -0.000017525 11 1 -0.000019020 -0.000009651 0.000037859 12 1 -0.000016430 -0.000007580 -0.000059780 13 6 -0.000113520 0.000117774 0.000045618 14 1 0.000006973 0.000007339 -0.000029591 15 1 0.000180466 0.000022416 -0.000010838 16 1 -0.000028740 -0.000164983 0.000015850 17 6 -0.000055638 -0.000002152 0.000005936 18 1 -0.000005793 0.000009154 0.000002002 19 1 0.000043317 -0.000016081 -0.000005243 20 1 0.000014038 0.000001144 0.000028213 21 6 0.000400486 -0.000078315 0.000120201 22 1 -0.000291868 0.000176372 -0.000196139 23 1 0.000013471 -0.000062163 0.000004688 24 1 -0.000153460 -0.000018217 0.000022748 25 6 -0.000002388 0.000005287 -0.000019350 26 1 -0.000004006 0.000006326 0.000003316 27 1 0.000006166 -0.000004859 0.000006330 28 6 0.000004152 0.000010280 -0.000026390 29 1 -0.000008496 -0.000000352 -0.000011573 30 1 0.000000128 0.000016535 0.000000443 31 6 0.000060534 -0.000032189 -0.000005533 32 1 -0.000023383 -0.000004776 -0.000098341 33 6 -0.000052338 0.000025467 0.000022394 34 6 0.000035211 0.000086632 0.000272809 35 1 0.000171405 0.000114917 -0.000107445 36 1 -0.000200151 0.000074007 -0.000007075 37 1 0.000028736 -0.000235354 -0.000044152 38 6 -0.000000474 0.000002721 0.000009700 39 1 0.000001358 -0.000002006 0.000003558 40 7 -0.000526488 -0.000915920 0.000099351 41 1 -0.000780539 0.000790985 0.000518262 42 1 0.000230313 0.000261444 -0.001299731 43 1 0.001152864 -0.000141912 0.000724008 44 1 -0.000074944 -0.000001414 -0.000037113 45 1 -0.000005732 -0.000002453 0.000007670 46 6 0.000010607 0.000007037 -0.000006455 47 1 -0.000009423 -0.000014962 0.000008774 48 1 -0.000005909 0.000001951 -0.000009536 49 6 -0.000019058 0.000025641 -0.000013866 50 6 0.000074559 0.000040773 -0.000010518 51 1 -0.000012277 -0.000050993 -0.000039760 52 1 -0.000056828 0.000048528 0.000001052 53 1 0.000023740 -0.000015225 0.000026054 54 6 0.000003847 -0.000047210 0.000020737 55 1 -0.000011376 -0.000003994 0.000023365 56 6 -0.000011210 -0.000012836 -0.000008128 57 1 0.000011484 0.000006183 0.000024452 58 1 0.000008522 0.000016936 -0.000004050 59 17 -0.000009453 -0.000053883 -0.000029162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299731 RMS 0.000206576 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 = 0.13756 NET REACTION COORDINATE UP TO THIS POINT = 18.27227 # 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 -5.206190 -0.704641 -0.485086 2 6 0 -1.939848 1.284475 0.022755 3 6 0 -1.931415 0.209653 0.826725 4 6 0 -1.799680 -1.173155 0.236009 5 6 0 -3.109459 -2.000903 0.253544 6 6 0 -4.114681 -1.469218 -0.728174 7 1 0 -1.846568 1.098350 -1.048549 8 1 0 -1.440334 -1.107311 -0.795911 9 1 0 -1.045518 -1.740716 0.794395 10 1 0 -2.846150 -3.033962 -0.011640 11 1 0 -3.509931 -2.028159 1.271415 12 1 0 -3.837456 -1.597512 -1.777359 13 6 0 -6.002816 -0.122941 -1.619534 14 1 0 -5.642756 -0.452839 -2.596193 15 1 0 -7.070038 -0.357626 -1.532399 16 1 0 -5.934564 0.969939 -1.591992 17 6 0 -5.681659 -0.319816 0.885465 18 1 0 -5.506443 0.750737 1.036599 19 1 0 -6.762012 -0.469391 0.989504 20 1 0 -5.170548 -0.846528 1.691160 21 6 0 -1.997498 0.259634 2.328344 22 1 0 -1.065275 -0.116823 2.765331 23 1 0 -2.165173 1.264623 2.714612 24 1 0 -2.799198 -0.376076 2.721754 25 6 0 -2.016861 2.735144 0.388355 26 1 0 -2.977347 3.143571 0.045197 27 1 0 -1.998414 2.876531 1.471674 28 6 0 -0.898447 3.567722 -0.272383 29 1 0 -1.001182 3.498571 -1.360861 30 1 0 -1.063954 4.620407 -0.009117 31 6 0 1.344814 2.671619 -0.794264 32 1 0 0.968266 2.583334 -1.814420 33 6 0 0.500428 3.162912 0.125701 34 6 0 0.842446 3.368408 1.574593 35 1 0 0.228651 2.732212 2.221296 36 1 0 1.885750 3.151864 1.800961 37 1 0 0.644016 4.403758 1.872748 38 6 0 2.752701 2.193091 -0.610197 39 1 0 3.131409 2.425430 0.388397 40 7 0 -5.982096 -3.775875 -0.634427 41 1 0 -5.386468 -4.495642 -1.042653 42 1 0 -6.202560 -4.032806 0.327332 43 1 0 -6.846288 -3.713478 -1.171481 44 1 0 -5.465796 -2.822871 -0.651766 45 1 0 3.401571 2.719467 -1.320566 46 6 0 2.866098 0.674240 -0.846820 47 1 0 2.189590 0.162240 -0.155313 48 1 0 2.508037 0.452666 -1.862102 49 6 0 4.261204 0.123545 -0.692270 50 6 0 5.272052 0.611363 -1.691195 51 1 0 5.548029 1.653676 -1.498400 52 1 0 6.189643 0.023162 -1.695804 53 1 0 4.852003 0.578281 -2.701751 54 6 0 4.522083 -0.747086 0.296596 55 1 0 3.704512 -1.041168 0.951972 56 6 0 5.827204 -1.382533 0.608235 57 1 0 6.083496 -1.276622 1.663007 58 1 0 6.650889 -1.003208 0.007875 59 17 0 5.770564 -3.176759 0.317695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2691691 0.0874476 0.0720783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2421423693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000026 0.000049 0.000139 Rot= 1.000000 0.000026 0.000024 -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) = -1298.96087412 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11800489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357899 0.000127357 -0.000004953 2 6 -0.000001175 -0.000062299 0.000045327 3 6 0.000013690 0.000080125 -0.000044008 4 6 -0.000002373 0.000003912 0.000014932 5 6 -0.000007740 0.000012867 -0.000007197 6 6 0.000367537 -0.000192448 0.000047995 7 1 -0.000002535 -0.000000920 0.000014224 8 1 -0.000005755 0.000000267 0.000000149 9 1 -0.000015675 0.000006070 -0.000012792 10 1 -0.000002836 0.000006844 -0.000002174 11 1 0.000001009 -0.000008023 0.000003733 12 1 -0.000020278 0.000014174 -0.000018599 13 6 -0.000123856 0.000051018 -0.000018212 14 1 0.000002653 0.000051440 0.000018604 15 1 0.000137167 0.000017216 0.000004633 16 1 -0.000011339 -0.000089388 -0.000021006 17 6 -0.000033382 0.000050169 0.000050601 18 1 -0.000020048 -0.000111028 -0.000012157 19 1 0.000146672 -0.000010057 -0.000011613 20 1 -0.000047580 0.000047291 -0.000036452 21 6 0.000095333 -0.000017497 0.000033036 22 1 -0.000086063 0.000042644 -0.000056170 23 1 0.000010900 -0.000012710 0.000001758 24 1 -0.000046414 -0.000005396 0.000013338 25 6 -0.000004551 -0.000001956 -0.000000947 26 1 -0.000007734 0.000001864 -0.000000568 27 1 0.000000015 -0.000003474 0.000001657 28 6 0.000014422 0.000000088 -0.000025073 29 1 -0.000001688 -0.000001378 0.000006007 30 1 0.000000940 0.000005114 -0.000000209 31 6 0.000031360 -0.000003900 -0.000007870 32 1 -0.000010554 -0.000009916 -0.000051711 33 6 0.000003607 0.000006603 0.000021204 34 6 -0.000009887 0.000018277 -0.000161337 35 1 -0.000156027 -0.000170150 0.000148185 36 1 0.000204147 -0.000042379 0.000003596 37 1 -0.000058803 0.000214605 0.000045743 38 6 0.000005488 0.000018379 0.000004016 39 1 0.000005204 -0.000004669 0.000001970 40 7 0.000225166 0.000405146 0.000133989 41 1 0.000347738 -0.000338452 -0.000244561 42 1 -0.000078212 -0.000050938 0.000380164 43 1 -0.000455626 0.000054893 -0.000275004 44 1 -0.000026313 -0.000065787 0.000019958 45 1 -0.000014075 -0.000006212 0.000011875 46 6 0.000004887 0.000000512 -0.000005065 47 1 0.000014236 0.000003599 -0.000015767 48 1 -0.000007473 0.000008588 0.000003704 49 6 0.000047419 -0.000019485 0.000021691 50 6 -0.000021804 0.000003761 0.000075424 51 1 -0.000009399 0.000005313 -0.000013755 52 1 0.000007130 -0.000029334 0.000012635 53 1 -0.000021663 -0.000005842 -0.000026270 54 6 -0.000022536 0.000009324 -0.000013822 55 1 0.000038830 0.000023957 -0.000030779 56 6 -0.000008777 -0.000010451 0.000025096 57 1 -0.000003455 0.000003059 -0.000018468 58 1 -0.000009922 0.000001453 0.000004327 59 17 -0.000012101 -0.000021838 -0.000033031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455626 RMS 0.000096611 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 = 0.13626 NET REACTION COORDINATE UP TO THIS POINT = 18.40853 # 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 -5.206947 -0.705059 -0.485552 2 6 0 -1.939678 1.284715 0.023415 3 6 0 -1.930954 0.210296 0.827488 4 6 0 -1.799194 -1.172616 0.237004 5 6 0 -3.108972 -2.000243 0.254022 6 6 0 -4.113585 -1.468559 -0.728022 7 1 0 -1.846542 1.098240 -1.047801 8 1 0 -1.439541 -1.106890 -0.794815 9 1 0 -1.045311 -1.740210 0.795646 10 1 0 -2.845499 -3.033240 -0.011269 11 1 0 -3.509766 -2.027801 1.271740 12 1 0 -3.836397 -1.596600 -1.777246 13 6 0 -6.003975 -0.123482 -1.619832 14 1 0 -5.643377 -0.451553 -2.596665 15 1 0 -7.070601 -0.359667 -1.532729 16 1 0 -5.937274 0.969440 -1.591665 17 6 0 -5.681496 -0.320111 0.885190 18 1 0 -5.504536 0.749696 1.037016 19 1 0 -6.761532 -0.468370 0.989291 20 1 0 -5.171470 -0.847971 1.690521 21 6 0 -1.997211 0.260678 2.329039 22 1 0 -1.066134 -0.117870 2.765808 23 1 0 -2.162405 1.266239 2.714840 24 1 0 -2.801504 -0.372506 2.722651 25 6 0 -2.016340 2.735529 0.388504 26 1 0 -2.977252 3.143871 0.046377 27 1 0 -1.996198 2.877451 1.471764 28 6 0 -0.898430 3.567346 -0.274069 29 1 0 -1.001306 3.496074 -1.362419 30 1 0 -1.064095 4.620500 -0.012698 31 6 0 1.345929 2.672991 -0.794294 32 1 0 0.970739 2.585385 -1.815054 33 6 0 0.500396 3.163577 0.125046 34 6 0 0.839985 3.366155 1.575040 35 1 0 0.248841 2.702302 2.217065 36 1 0 1.891546 3.181265 1.795602 37 1 0 0.608473 4.392107 1.884651 38 6 0 2.753379 2.193826 -0.608572 39 1 0 3.130226 2.423982 0.391257 40 7 0 -5.981160 -3.776317 -0.634612 41 1 0 -5.379129 -4.496618 -1.036471 42 1 0 -6.207493 -4.029527 0.328139 43 1 0 -6.843241 -3.718191 -1.178347 44 1 0 -5.466790 -2.822725 -0.651958 45 1 0 3.403568 2.721188 -1.316899 46 6 0 2.866840 0.675213 -0.847581 47 1 0 2.189381 0.162203 -0.157818 48 1 0 2.509856 0.455489 -1.863635 49 6 0 4.261675 0.123725 -0.692185 50 6 0 5.272247 0.609252 -1.692037 51 1 0 5.535954 1.657039 -1.511691 52 1 0 6.196206 0.030722 -1.684794 53 1 0 4.857082 0.558462 -2.704178 54 6 0 4.521793 -0.746522 0.297158 55 1 0 3.703816 -1.039379 0.952396 56 6 0 5.826187 -1.383026 0.609775 57 1 0 6.080796 -1.278683 1.665056 58 1 0 6.650933 -1.003128 0.011315 59 17 0 5.769840 -3.176885 0.316518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2691530 0.0874531 0.0720844 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2287253309 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000005 -0.000074 0.000041 Rot= 1.000000 0.000004 0.000008 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087003 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11841522D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533223 -0.000204474 -0.000038298 2 6 0.000024836 0.000146106 -0.000103547 3 6 -0.000034273 -0.000139974 0.000095099 4 6 0.000010763 0.000017297 0.000004261 5 6 0.000020717 0.000005198 0.000010060 6 6 -0.000510082 0.000254202 -0.000032886 7 1 -0.000003404 0.000009862 -0.000016949 8 1 0.000002023 0.000001274 0.000001188 9 1 0.000005923 -0.000003857 0.000000603 10 1 -0.000001691 0.000002572 -0.000005815 11 1 -0.000009426 0.000009885 0.000009712 12 1 0.000024677 -0.000012758 -0.000005680 13 6 0.000030170 0.000079558 0.000111341 14 1 0.000044957 -0.000067609 -0.000090605 15 1 -0.000028723 -0.000016378 -0.000025368 16 1 -0.000006289 -0.000059935 0.000040080 17 6 -0.000009162 -0.000096384 -0.000051505 18 1 0.000000907 0.000118063 -0.000005044 19 1 -0.000176263 -0.000006070 0.000028054 20 1 0.000065061 -0.000036311 0.000054568 21 6 -0.000306779 -0.000068805 0.000045243 22 1 0.000037367 -0.000066822 0.000089216 23 1 0.000031014 0.000007008 0.000011279 24 1 0.000241471 0.000120801 -0.000097653 25 6 0.000016957 0.000020759 -0.000000920 26 1 0.000008321 -0.000001814 0.000006229 27 1 0.000000406 0.000004274 -0.000008329 28 6 -0.000013181 -0.000003203 -0.000033375 29 1 0.000005886 0.000001614 0.000014991 30 1 0.000001041 -0.000014669 0.000001637 31 6 0.000024689 0.000012155 0.000005581 32 1 -0.000009070 0.000000450 -0.000016396 33 6 -0.000024980 0.000023507 -0.000049005 34 6 0.000026334 -0.000052718 0.000362612 35 1 0.000240361 0.000305653 -0.000185439 36 1 -0.000399014 0.000066291 -0.000019797 37 1 0.000120926 -0.000367204 -0.000109585 38 6 0.000006144 0.000001476 0.000035319 39 1 -0.000001311 -0.000001002 -0.000011217 40 7 -0.000194423 -0.000629071 0.000044077 41 1 -0.000586297 0.000517493 0.000321361 42 1 0.000150485 0.000091157 -0.000692560 43 1 0.000661354 -0.000066806 0.000373997 44 1 -0.000011959 0.000072208 -0.000036225 45 1 0.000006890 0.000005995 -0.000006730 46 6 0.000011500 0.000020518 -0.000016062 47 1 -0.000002130 -0.000000588 0.000007445 48 1 0.000005030 0.000000581 0.000005773 49 6 -0.000016930 0.000017157 -0.000012291 50 6 0.000126404 -0.000024429 -0.000095294 51 1 0.000006444 -0.000090933 -0.000018968 52 1 -0.000141904 0.000096206 -0.000019624 53 1 0.000046606 0.000023371 0.000087272 54 6 0.000007329 -0.000011339 0.000028599 55 1 -0.000019027 -0.000010477 0.000019149 56 6 -0.000013383 0.000000016 0.000014081 57 1 0.000003410 -0.000004319 0.000009501 58 1 0.000006155 -0.000000017 -0.000001449 59 17 -0.000036080 0.000005257 -0.000031711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692560 RMS 0.000150512 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 = 0.14418 NET REACTION COORDINATE UP TO THIS POINT = 18.55271 # 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 -5.206460 -0.706163 -0.486116 2 6 0 -1.939495 1.285389 0.023365 3 6 0 -1.932023 0.211489 0.828439 4 6 0 -1.799387 -1.171863 0.239140 5 6 0 -3.108916 -1.999915 0.255753 6 6 0 -4.113011 -1.469330 -0.727487 7 1 0 -1.844946 1.098021 -1.047609 8 1 0 -1.438864 -1.106862 -0.792426 9 1 0 -1.045803 -1.738814 0.798889 10 1 0 -2.844974 -3.033037 -0.008476 11 1 0 -3.510616 -2.026674 1.273146 12 1 0 -3.834610 -1.597870 -1.776306 13 6 0 -6.002379 -0.125724 -1.621469 14 1 0 -5.640375 -0.454718 -2.597722 15 1 0 -7.069031 -0.362037 -1.535413 16 1 0 -5.935750 0.966955 -1.593852 17 6 0 -5.683598 -0.321230 0.883754 18 1 0 -5.510308 0.749606 1.034298 19 1 0 -6.763604 -0.472664 0.986996 20 1 0 -5.172352 -0.846405 1.690264 21 6 0 -2.000001 0.262874 2.329946 22 1 0 -1.069136 -0.114474 2.768144 23 1 0 -2.166252 1.268586 2.715043 24 1 0 -2.803649 -0.370813 2.722997 25 6 0 -2.016635 2.736564 0.387007 26 1 0 -2.976962 3.144639 0.042916 27 1 0 -1.998526 2.879446 1.470160 28 6 0 -0.897738 3.567943 -0.274473 29 1 0 -0.999765 3.497051 -1.362908 30 1 0 -1.063210 4.621099 -0.012967 31 6 0 1.346848 2.673543 -0.793826 32 1 0 0.972158 2.586423 -1.814943 33 6 0 0.500714 3.163445 0.125404 34 6 0 0.840016 3.367090 1.575407 35 1 0 0.232520 2.721976 2.219685 36 1 0 1.885596 3.160451 1.801161 37 1 0 0.630861 4.399397 1.877273 38 6 0 2.754341 2.194585 -0.607663 39 1 0 3.130614 2.423966 0.392564 40 7 0 -5.977378 -3.778129 -0.632850 41 1 0 -5.382764 -4.495492 -1.048176 42 1 0 -6.189844 -4.038418 0.330296 43 1 0 -6.846389 -3.715814 -1.163164 44 1 0 -5.463244 -2.824157 -0.651068 45 1 0 3.405025 2.722766 -1.315040 46 6 0 2.867759 0.676243 -0.848160 47 1 0 2.189338 0.162746 -0.159616 48 1 0 2.511820 0.457632 -1.864842 49 6 0 4.262175 0.124105 -0.691760 50 6 0 5.274524 0.610313 -1.689662 51 1 0 5.545228 1.654846 -1.502187 52 1 0 6.194604 0.026020 -1.687714 53 1 0 4.858032 0.569510 -2.701387 54 6 0 4.520707 -0.747058 0.297205 55 1 0 3.701775 -1.040325 0.951144 56 6 0 5.824501 -1.384441 0.610526 57 1 0 6.077631 -1.282436 1.666489 58 1 0 6.650267 -1.003461 0.014009 59 17 0 5.767808 -3.177764 0.313345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2690291 0.0874739 0.0720876 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2104140265 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000086 0.000039 0.000111 Rot= 1.000000 0.000008 0.000017 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087751 A.U. after 10 cycles NFock= 10 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 0.11863781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200485 -0.000117034 -0.000003120 2 6 0.000006320 0.000018399 -0.000015065 3 6 -0.000003195 0.000000073 0.000002513 4 6 0.000009142 0.000007943 0.000015545 5 6 0.000008402 0.000019068 0.000010129 6 6 -0.000149743 0.000076543 0.000068587 7 1 -0.000001765 0.000001298 0.000011009 8 1 -0.000000706 0.000000987 0.000004754 9 1 -0.000001680 0.000006646 -0.000006665 10 1 0.000008791 -0.000015727 -0.000002912 11 1 0.000003428 -0.000000227 0.000010386 12 1 0.000003301 0.000017812 -0.000022696 13 6 0.000035839 -0.000065813 -0.000090858 14 1 -0.000032729 0.000009014 0.000026765 15 1 -0.000045313 -0.000017347 -0.000031605 16 1 -0.000012328 0.000110305 0.000004950 17 6 -0.000011175 0.000006323 0.000034508 18 1 -0.000018906 -0.000035998 -0.000009150 19 1 0.000033406 -0.000005537 0.000009589 20 1 -0.000017688 0.000011600 -0.000010208 21 6 -0.000126157 0.000091674 -0.000042415 22 1 0.000079895 -0.000073331 0.000059623 23 1 -0.000001202 -0.000020898 -0.000014925 24 1 0.000037732 0.000017256 -0.000014135 25 6 -0.000007438 -0.000000094 -0.000005549 26 1 0.000007491 -0.000007015 0.000003230 27 1 0.000000420 -0.000002773 -0.000008350 28 6 0.000002557 0.000004252 0.000009131 29 1 0.000001665 0.000000376 0.000008097 30 1 0.000001868 -0.000008183 0.000001323 31 6 -0.000025782 0.000017479 0.000011806 32 1 0.000016382 0.000002442 0.000060217 33 6 0.000030431 -0.000007135 0.000002557 34 6 -0.000030147 -0.000011683 -0.000146806 35 1 -0.000071530 -0.000072181 0.000047608 36 1 0.000118657 -0.000027449 0.000005308 37 1 -0.000027063 0.000107609 0.000020708 38 6 0.000011081 -0.000001972 -0.000002496 39 1 -0.000005920 -0.000005822 -0.000019301 40 7 0.000012391 0.000002836 0.000085084 41 1 0.000008472 -0.000023228 -0.000040628 42 1 0.000008786 0.000003875 -0.000004960 43 1 -0.000034349 -0.000008158 -0.000036849 44 1 0.000007167 -0.000001113 0.000009337 45 1 -0.000017288 -0.000014450 0.000013354 46 6 0.000003823 -0.000001343 -0.000001674 47 1 0.000020578 0.000014664 -0.000016063 48 1 0.000006408 0.000005114 0.000017764 49 6 -0.000009474 0.000003156 -0.000000112 50 6 0.000008112 -0.000029140 0.000044123 51 1 0.000019233 0.000067868 0.000008029 52 1 -0.000002087 -0.000016352 0.000004402 53 1 -0.000025945 -0.000004463 -0.000061696 54 6 0.000004136 -0.000023866 0.000026561 55 1 0.000009281 0.000001103 -0.000000500 56 6 0.000011863 -0.000003199 0.000025684 57 1 -0.000012609 -0.000005981 -0.000057026 58 1 -0.000032132 -0.000024412 0.000022517 59 17 -0.000013197 0.000026207 -0.000019436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200485 RMS 0.000039525 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 = 0.13365 NET REACTION COORDINATE UP TO THIS POINT = 18.68636 # 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 -5.207072 -0.708608 -0.487516 2 6 0 -1.939136 1.287676 0.023157 3 6 0 -1.932348 0.214559 0.829105 4 6 0 -1.799107 -1.169379 0.241345 5 6 0 -3.108223 -1.998071 0.258678 6 6 0 -4.112187 -1.470193 -0.726272 7 1 0 -1.843565 1.099367 -1.047522 8 1 0 -1.438390 -1.105385 -0.790208 9 1 0 -1.045348 -1.735312 0.801899 10 1 0 -2.843475 -3.031617 -0.003399 11 1 0 -3.510481 -2.023197 1.275928 12 1 0 -3.832373 -1.599693 -1.774653 13 6 0 -6.003402 -0.132064 -1.625103 14 1 0 -5.639475 -0.461682 -2.600231 15 1 0 -7.069721 -0.371573 -1.540424 16 1 0 -5.940474 0.961316 -1.599227 17 6 0 -5.686230 -0.322155 0.881273 18 1 0 -5.517373 0.749759 1.029377 19 1 0 -6.765667 -0.477690 0.984532 20 1 0 -5.173306 -0.843544 1.689207 21 6 0 -2.001858 0.267510 2.330379 22 1 0 -1.072208 -0.111575 2.770148 23 1 0 -2.166948 1.273752 2.714284 24 1 0 -2.807550 -0.364220 2.722984 25 6 0 -2.016525 2.739104 0.385642 26 1 0 -2.976365 3.147016 0.040037 27 1 0 -1.999796 2.882713 1.468721 28 6 0 -0.896724 3.569981 -0.274968 29 1 0 -0.997787 3.498853 -1.363495 30 1 0 -1.062154 4.623249 -0.013913 31 6 0 1.347766 2.674146 -0.791960 32 1 0 0.973530 2.586101 -1.813004 33 6 0 0.501309 3.165283 0.126209 34 6 0 0.839793 3.370055 1.576092 35 1 0 0.230621 2.726253 2.220481 36 1 0 1.885075 3.161960 1.802823 37 1 0 0.631858 4.403168 1.876896 38 6 0 2.755038 2.194904 -0.605014 39 1 0 3.130471 2.423241 0.395698 40 7 0 -5.973340 -3.782373 -0.630949 41 1 0 -5.383299 -4.496125 -1.059492 42 1 0 -6.172490 -4.049826 0.333260 43 1 0 -6.849552 -3.717130 -1.149341 44 1 0 -5.460487 -2.827657 -0.649170 45 1 0 3.406345 2.723686 -1.311293 46 6 0 2.868543 0.676922 -0.847084 47 1 0 2.189603 0.162737 -0.159690 48 1 0 2.513418 0.459467 -1.864231 49 6 0 4.262691 0.124362 -0.690416 50 6 0 5.276300 0.612775 -1.686056 51 1 0 5.549349 1.656034 -1.493962 52 1 0 6.195053 0.026344 -1.686306 53 1 0 4.860041 0.577218 -2.698191 54 6 0 4.520020 -0.749140 0.296801 55 1 0 3.700445 -1.043704 0.949345 56 6 0 5.823330 -1.387656 0.609651 57 1 0 6.076021 -1.287648 1.665795 58 1 0 6.649479 -1.006067 0.014243 59 17 0 5.765933 -3.180289 0.309102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2687360 0.0874897 0.0720711 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0380753662 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000057 0.000035 0.000128 Rot= 1.000000 0.000012 0.000022 -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) = -1298.96087942 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11846893D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084042 0.000044630 -0.000039726 2 6 0.000023401 0.000090691 -0.000078398 3 6 -0.000012983 -0.000068245 0.000034814 4 6 0.000002941 0.000006369 0.000013113 5 6 -0.000000667 0.000000332 0.000018587 6 6 0.000052742 -0.000022332 -0.000036398 7 1 -0.000004961 0.000009980 -0.000018207 8 1 0.000001600 0.000002086 -0.000001672 9 1 -0.000006287 0.000003165 -0.000008751 10 1 -0.000007680 0.000023535 -0.000001532 11 1 0.000003354 0.000000179 -0.000016460 12 1 -0.000000181 -0.000010805 0.000007768 13 6 -0.000069684 0.000136153 0.000146732 14 1 0.000052114 -0.000007965 -0.000066716 15 1 0.000111360 0.000013595 0.000018688 16 1 0.000003310 -0.000188623 0.000005874 17 6 -0.000038126 0.000006745 0.000022315 18 1 -0.000011531 -0.000063000 -0.000017424 19 1 0.000028669 0.000005589 0.000005074 20 1 -0.000022028 0.000031871 -0.000032531 21 6 -0.000166447 -0.000121553 0.000065817 22 1 -0.000032183 -0.000002117 0.000020308 23 1 0.000030819 0.000037395 0.000017349 24 1 0.000143365 0.000072126 -0.000042562 25 6 -0.000001489 0.000013054 -0.000004717 26 1 0.000005393 -0.000002465 0.000007259 27 1 -0.000000338 0.000001639 -0.000011637 28 6 -0.000000696 -0.000000848 -0.000020293 29 1 0.000003921 -0.000002001 0.000018757 30 1 -0.000000422 -0.000006685 0.000001439 31 6 0.000024346 -0.000003923 0.000004872 32 1 -0.000012633 0.000003741 -0.000044600 33 6 -0.000008675 0.000016153 0.000007311 34 6 -0.000017397 0.000002078 0.000042773 35 1 0.000020908 0.000025073 -0.000008298 36 1 -0.000011538 0.000005839 -0.000001914 37 1 0.000004483 -0.000038917 -0.000018708 38 6 -0.000009661 0.000005264 -0.000001929 39 1 0.000010029 0.000002150 0.000020536 40 7 0.000052461 -0.000070649 0.000032510 41 1 -0.000138762 0.000130469 0.000056613 42 1 0.000014614 0.000032296 -0.000149839 43 1 0.000118440 -0.000040657 0.000074596 44 1 -0.000029904 -0.000049988 -0.000010990 45 1 0.000004684 0.000012769 -0.000009262 46 6 0.000015478 0.000007855 0.000006083 47 1 -0.000011751 -0.000016398 0.000014061 48 1 -0.000013265 0.000000732 -0.000023269 49 6 0.000008283 0.000007271 -0.000001336 50 6 0.000005166 0.000027831 0.000014209 51 1 -0.000012089 -0.000033217 -0.000010018 52 1 -0.000003755 0.000002784 -0.000000554 53 1 -0.000001881 -0.000000031 0.000012388 54 6 0.000001947 -0.000011134 0.000004351 55 1 0.000006859 0.000003191 -0.000004344 56 6 -0.000026983 -0.000016015 0.000000110 57 1 0.000002707 -0.000004404 0.000019091 58 1 0.000020283 0.000011753 -0.000013663 59 17 -0.000015639 -0.000014416 -0.000017654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188623 RMS 0.000043977 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 = 0.14592 NET REACTION COORDINATE UP TO THIS POINT = 18.83228 # 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 -5.207406 -0.710733 -0.488384 2 6 0 -1.937967 1.289823 0.023473 3 6 0 -1.934367 0.217130 0.830574 4 6 0 -1.799338 -1.167201 0.244157 5 6 0 -3.107720 -1.996992 0.260431 6 6 0 -4.110806 -1.470467 -0.725947 7 1 0 -1.839581 1.100728 -1.046918 8 1 0 -1.437260 -1.103743 -0.786971 9 1 0 -1.045855 -1.732099 0.806153 10 1 0 -2.841838 -3.030327 -0.000864 11 1 0 -3.511236 -2.021873 1.277101 12 1 0 -3.829351 -1.599801 -1.773793 13 6 0 -6.001784 -0.134564 -1.626490 14 1 0 -5.634844 -0.462728 -2.601406 15 1 0 -7.067604 -0.375561 -1.543744 16 1 0 -5.939898 0.958022 -1.599203 17 6 0 -5.690218 -0.325666 0.879468 18 1 0 -5.524334 0.746602 1.027635 19 1 0 -6.769509 -0.483674 0.980718 20 1 0 -5.177479 -0.845467 1.688411 21 6 0 -2.008481 0.271003 2.331913 22 1 0 -1.080600 -0.108561 2.774989 23 1 0 -2.172947 1.277925 2.714764 24 1 0 -2.815000 -0.359640 2.722780 25 6 0 -2.015662 2.741615 0.384506 26 1 0 -2.975284 3.149262 0.037992 27 1 0 -1.999491 2.886342 1.467448 28 6 0 -0.895337 3.571575 -0.276219 29 1 0 -0.995779 3.499604 -1.364734 30 1 0 -1.060468 4.625135 -0.016014 31 6 0 1.349629 2.675716 -0.791428 32 1 0 0.976771 2.589039 -1.813345 33 6 0 0.502214 3.166395 0.126229 34 6 0 0.839056 3.370271 1.576790 35 1 0 0.233412 2.722403 2.220033 36 1 0 1.885348 3.167833 1.803569 37 1 0 0.625414 4.401599 1.878834 38 6 0 2.756367 2.195501 -0.602747 39 1 0 3.129443 2.420290 0.399767 40 7 0 -5.966507 -3.785383 -0.628027 41 1 0 -5.378544 -4.497043 -1.061863 42 1 0 -6.158087 -4.054924 0.337095 43 1 0 -6.846665 -3.721737 -1.139652 44 1 0 -5.456193 -2.829576 -0.648833 45 1 0 3.409632 2.726472 -1.305727 46 6 0 2.869825 0.678121 -0.849478 47 1 0 2.188695 0.161930 -0.165557 48 1 0 2.517326 0.464204 -1.868408 49 6 0 4.263395 0.124505 -0.690615 50 6 0 5.279098 0.613660 -1.683646 51 1 0 5.546639 1.658675 -1.494222 52 1 0 6.200496 0.031415 -1.678208 53 1 0 4.866988 0.572654 -2.697239 54 6 0 4.518126 -0.750632 0.295876 55 1 0 3.696806 -1.045869 0.945967 56 6 0 5.820354 -1.390224 0.611075 57 1 0 6.069458 -1.293430 1.668485 58 1 0 6.648673 -1.006954 0.019524 59 17 0 5.763816 -3.182071 0.305243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2685023 0.0875154 0.0720712 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9525165470 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000087 0.000011 0.000171 Rot= 1.000000 0.000013 0.000025 -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) = -1298.96088024 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11929028D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244967 -0.000164525 0.000077903 2 6 -0.000030784 -0.000172743 0.000141038 3 6 0.000016850 0.000160875 -0.000058743 4 6 0.000007785 0.000002594 0.000016290 5 6 0.000014284 0.000027605 -0.000007001 6 6 -0.000109504 0.000063500 0.000160004 7 1 0.000006226 -0.000015919 0.000069498 8 1 -0.000004453 -0.000001280 0.000010094 9 1 -0.000004445 0.000010663 -0.000003506 10 1 0.000029083 -0.000055206 -0.000001702 11 1 -0.000005876 -0.000004896 0.000039562 12 1 0.000006920 0.000044045 -0.000055021 13 6 0.000006794 -0.000267645 -0.000337106 14 1 -0.000117846 0.000053045 0.000140366 15 1 -0.000086090 -0.000004580 -0.000067156 16 1 -0.000018150 0.000355692 -0.000014845 17 6 0.000020138 -0.000007856 0.000021733 18 1 -0.000003664 0.000006832 0.000010112 19 1 0.000046471 -0.000015990 -0.000009228 20 1 -0.000006841 -0.000015572 0.000024436 21 6 0.000229875 0.000229973 -0.000134143 22 1 0.000025987 -0.000016681 -0.000044240 23 1 -0.000038804 -0.000064723 -0.000030811 24 1 -0.000212821 -0.000087937 0.000046627 25 6 -0.000009472 -0.000000418 0.000004348 26 1 0.000003200 -0.000005529 0.000000937 27 1 -0.000000959 -0.000009323 -0.000003239 28 6 0.000024305 0.000017909 0.000011352 29 1 0.000003084 0.000001543 0.000011190 30 1 0.000005449 -0.000025224 -0.000006129 31 6 -0.000040688 0.000025604 -0.000008615 32 1 0.000035907 -0.000000112 0.000110922 33 6 0.000033630 -0.000012024 -0.000028607 34 6 0.000026960 0.000004020 -0.000155811 35 1 -0.000081531 -0.000084810 0.000051542 36 1 0.000045958 -0.000024286 -0.000006162 37 1 -0.000014189 0.000103106 0.000038768 38 6 0.000019277 0.000001706 0.000005220 39 1 -0.000019493 -0.000009115 -0.000051757 40 7 -0.000224081 -0.000051654 0.000141848 41 1 0.000103117 -0.000106279 -0.000089029 42 1 0.000046606 0.000065770 -0.000102875 43 1 0.000024575 -0.000004540 0.000010897 44 1 0.000039952 0.000050405 0.000052505 45 1 -0.000034051 -0.000033247 0.000024939 46 6 -0.000015113 0.000002731 -0.000013753 47 1 0.000039728 0.000034402 -0.000033298 48 1 0.000016136 0.000005919 0.000049512 49 6 -0.000001203 -0.000015482 0.000011258 50 6 0.000014037 -0.000040108 0.000026728 51 1 0.000016508 0.000046604 0.000003146 52 1 -0.000028026 -0.000003709 0.000005832 53 1 -0.000008379 0.000006532 -0.000025543 54 6 -0.000021009 0.000006392 0.000005394 55 1 0.000018465 0.000009073 -0.000012878 56 6 0.000041675 0.000006329 0.000029466 57 1 -0.000006642 0.000003032 -0.000062031 58 1 -0.000054022 -0.000028623 0.000035163 59 17 -0.000015811 0.000004138 -0.000025399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355692 RMS 0.000076074 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 = 0.14659 NET REACTION COORDINATE UP TO THIS POINT = 18.97887 # 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 -5.207604 -0.712381 -0.489395 2 6 0 -1.938260 1.291614 0.023770 3 6 0 -1.934460 0.220238 0.831840 4 6 0 -1.798822 -1.164878 0.247472 5 6 0 -3.106981 -1.994973 0.263872 6 6 0 -4.109635 -1.470648 -0.724263 7 1 0 -1.838902 1.101070 -1.046113 8 1 0 -1.435928 -1.102812 -0.783430 9 1 0 -1.045682 -1.728713 0.810940 10 1 0 -2.840243 -3.028778 0.004613 11 1 0 -3.511348 -2.018451 1.280335 12 1 0 -3.826583 -1.600390 -1.771761 13 6 0 -6.003195 -0.140106 -1.629929 14 1 0 -5.635041 -0.468616 -2.603621 15 1 0 -7.068562 -0.384683 -1.548459 16 1 0 -5.945890 0.953800 -1.604873 17 6 0 -5.691961 -0.326147 0.877586 18 1 0 -5.530040 0.746912 1.023974 19 1 0 -6.770590 -0.488027 0.978650 20 1 0 -5.178010 -0.842917 1.687679 21 6 0 -2.009668 0.276523 2.332614 22 1 0 -1.083411 -0.105439 2.776820 23 1 0 -2.172241 1.284349 2.713567 24 1 0 -2.820206 -0.350729 2.723425 25 6 0 -2.016008 2.743857 0.382998 26 1 0 -2.974883 3.151496 0.034426 27 1 0 -2.001615 2.889793 1.465790 28 6 0 -0.894267 3.572742 -0.276859 29 1 0 -0.993775 3.500643 -1.365433 30 1 0 -1.058851 4.626467 -0.017098 31 6 0 1.350863 2.676699 -0.790488 32 1 0 0.978875 2.590641 -1.812555 33 6 0 0.502706 3.166784 0.126696 34 6 0 0.838078 3.368778 1.577851 35 1 0 0.229904 2.720981 2.219563 36 1 0 1.883659 3.163482 1.805766 37 1 0 0.626241 4.400553 1.881242 38 6 0 2.757351 2.196120 -0.601302 39 1 0 3.129571 2.419373 0.401753 40 7 0 -5.962068 -3.789240 -0.627254 41 1 0 -5.378262 -4.496186 -1.076033 42 1 0 -6.138712 -4.066969 0.338632 43 1 0 -6.849907 -3.722477 -1.125685 44 1 0 -5.453432 -2.832315 -0.646906 45 1 0 3.411162 2.728020 -1.302886 46 6 0 2.870894 0.679249 -0.850371 47 1 0 2.188617 0.162149 -0.168468 48 1 0 2.520040 0.467109 -1.870134 49 6 0 4.263944 0.124908 -0.690140 50 6 0 5.281709 0.615604 -1.680326 51 1 0 5.550939 1.659608 -1.487254 52 1 0 6.201926 0.031656 -1.675314 53 1 0 4.871042 0.578605 -2.694694 54 6 0 4.516594 -0.752174 0.295157 55 1 0 3.694022 -1.048366 0.943169 56 6 0 5.818026 -1.392838 0.611376 57 1 0 6.065217 -1.298358 1.669322 58 1 0 6.647411 -1.008553 0.022207 59 17 0 5.761660 -3.183912 0.301497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2683105 0.0875351 0.0720694 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8768609990 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000061 0.000001 0.000116 Rot= 1.000000 0.000011 0.000020 -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) = -1298.96088153 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11940648D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158869 0.000094277 -0.000113067 2 6 0.000049928 0.000210531 -0.000156133 3 6 -0.000037661 -0.000150942 0.000083990 4 6 -0.000000684 0.000018639 0.000013249 5 6 0.000006470 -0.000022008 0.000040122 6 6 0.000081375 -0.000011585 -0.000093679 7 1 -0.000006208 0.000014267 -0.000055295 8 1 0.000002873 -0.000000924 -0.000005946 9 1 0.000003085 -0.000009941 -0.000006748 10 1 -0.000024566 0.000035768 -0.000005684 11 1 0.000012288 0.000000110 -0.000019896 12 1 -0.000002189 -0.000019370 0.000022006 13 6 -0.000047024 0.000274335 0.000284054 14 1 0.000119434 -0.000060836 -0.000164455 15 1 0.000072730 0.000002254 0.000045889 16 1 0.000031500 -0.000325939 0.000038268 17 6 -0.000062113 -0.000039424 -0.000030796 18 1 0.000006775 0.000031975 -0.000004277 19 1 -0.000042381 0.000015580 0.000017852 20 1 0.000022875 -0.000005589 0.000008552 21 6 -0.000390841 -0.000168739 0.000161398 22 1 -0.000019025 -0.000030419 0.000068432 23 1 0.000053872 0.000003583 0.000016923 24 1 0.000340754 0.000164415 -0.000107880 25 6 0.000004923 0.000012145 -0.000022412 26 1 0.000008614 -0.000006602 0.000005898 27 1 0.000001813 0.000000719 -0.000005115 28 6 -0.000011749 0.000004185 -0.000001272 29 1 -0.000001362 0.000000093 -0.000000433 30 1 -0.000001625 -0.000004732 0.000005102 31 6 0.000011817 -0.000002209 0.000019351 32 1 -0.000014202 0.000010449 -0.000024396 33 6 -0.000005379 0.000010178 0.000069692 34 6 -0.000117845 0.000019510 0.000084442 35 1 0.000085586 0.000114792 -0.000097425 36 1 -0.000009732 0.000011801 -0.000006173 37 1 0.000029143 -0.000167769 -0.000063858 38 6 -0.000009625 -0.000002940 0.000011297 39 1 0.000007740 0.000003083 0.000017282 40 7 0.000101133 -0.000237258 -0.000021917 41 1 -0.000351267 0.000320062 0.000211029 42 1 0.000026870 0.000036220 -0.000316767 43 1 0.000278690 -0.000074625 0.000159060 44 1 -0.000042744 -0.000055703 -0.000040320 45 1 0.000017623 0.000015488 -0.000020295 46 6 0.000007020 -0.000002933 -0.000000328 47 1 -0.000011946 -0.000006502 0.000011667 48 1 -0.000006857 -0.000005302 -0.000008043 49 6 0.000012032 0.000004187 0.000004736 50 6 -0.000015184 0.000022795 0.000024297 51 1 -0.000006402 -0.000000999 0.000007078 52 1 0.000035086 -0.000023231 -0.000012313 53 1 -0.000009764 -0.000005636 0.000006204 54 6 -0.000010576 0.000006077 -0.000015557 55 1 0.000002197 0.000003442 0.000001510 56 6 -0.000016587 -0.000002180 -0.000002923 57 1 0.000010172 0.000006148 0.000015579 58 1 0.000011918 0.000005859 -0.000007355 59 17 -0.000021933 -0.000028635 -0.000024201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390841 RMS 0.000093014 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 = 0.14202 NET REACTION COORDINATE UP TO THIS POINT = 19.12089 # 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 -5.209225 -0.715118 -0.490188 2 6 0 -1.936583 1.294114 0.023268 3 6 0 -1.936276 0.223053 0.832617 4 6 0 -1.799398 -1.162562 0.249679 5 6 0 -3.106991 -1.993541 0.266169 6 6 0 -4.109002 -1.471038 -0.723535 7 1 0 -1.834543 1.102878 -1.046381 8 1 0 -1.435874 -1.101240 -0.781060 9 1 0 -1.046182 -1.725402 0.814098 10 1 0 -2.839577 -3.027416 0.008326 11 1 0 -3.512118 -2.015886 1.282309 12 1 0 -3.824226 -1.600812 -1.770466 13 6 0 -6.002726 -0.143670 -1.631436 14 1 0 -5.631078 -0.471288 -2.604905 15 1 0 -7.067764 -0.389668 -1.552072 16 1 0 -5.945883 0.949070 -1.604832 17 6 0 -5.696979 -0.329475 0.875852 18 1 0 -5.539149 0.744453 1.020991 19 1 0 -6.775257 -0.494846 0.975981 20 1 0 -5.181983 -0.843306 1.687242 21 6 0 -2.015448 0.280151 2.333525 22 1 0 -1.090276 -0.101749 2.780725 23 1 0 -2.178126 1.288250 2.713950 24 1 0 -2.824835 -0.347218 2.722781 25 6 0 -2.015164 2.746525 0.381364 26 1 0 -2.973422 3.153797 0.030718 27 1 0 -2.002992 2.893115 1.464097 28 6 0 -0.892369 3.575179 -0.276767 29 1 0 -0.991067 3.504336 -1.365511 30 1 0 -1.056296 4.628787 -0.015986 31 6 0 1.352429 2.677796 -0.789692 32 1 0 0.981029 2.593211 -1.812219 33 6 0 0.503994 3.167560 0.127430 34 6 0 0.838853 3.369302 1.578463 35 1 0 0.222350 2.730403 2.220675 36 1 0 1.881922 3.153409 1.808904 37 1 0 0.637649 4.404022 1.878105 38 6 0 2.758589 2.196372 -0.599999 39 1 0 3.130157 2.418173 0.403679 40 7 0 -5.957176 -3.792667 -0.625439 41 1 0 -5.379449 -4.496651 -1.085379 42 1 0 -6.121644 -4.076470 0.340770 43 1 0 -6.851301 -3.724622 -1.112110 44 1 0 -5.450021 -2.835426 -0.646448 45 1 0 3.413362 2.728947 -1.300318 46 6 0 2.871636 0.679768 -0.850854 47 1 0 2.188461 0.162139 -0.170212 48 1 0 2.521671 0.469055 -1.871238 49 6 0 4.264334 0.124814 -0.690053 50 6 0 5.283594 0.617263 -1.677905 51 1 0 5.559176 1.658305 -1.477064 52 1 0 6.200396 0.027734 -1.678473 53 1 0 4.871456 0.590411 -2.692060 54 6 0 4.515813 -0.753801 0.294109 55 1 0 3.692597 -1.050938 0.940858 56 6 0 5.816954 -1.394904 0.610511 57 1 0 6.063514 -1.301567 1.668685 58 1 0 6.646768 -1.010130 0.022271 59 17 0 5.760508 -3.185621 0.298762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2680779 0.0875374 0.0720512 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.7116251307 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000064 0.000025 0.000111 Rot= 1.000000 0.000004 0.000015 -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) = -1298.96088271 A.U. after 10 cycles NFock= 10 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 0.12006201D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315032 -0.000189700 0.000120096 2 6 -0.000058780 -0.000231965 0.000170611 3 6 0.000033622 0.000203678 -0.000108007 4 6 0.000005822 0.000005191 0.000019547 5 6 0.000006874 0.000051003 -0.000003064 6 6 -0.000177134 0.000080060 0.000162852 7 1 0.000005933 -0.000017760 0.000064252 8 1 -0.000002767 -0.000002253 0.000001530 9 1 -0.000001479 0.000005407 0.000000510 10 1 0.000021146 -0.000035353 -0.000002830 11 1 -0.000008323 -0.000011126 -0.000005967 12 1 0.000000969 0.000030611 -0.000029659 13 6 0.000038135 -0.000424175 -0.000362808 14 1 -0.000151661 0.000092082 0.000221603 15 1 -0.000027303 0.000022728 -0.000050705 16 1 -0.000030702 0.000434582 -0.000040747 17 6 0.000041335 -0.000019589 0.000010181 18 1 0.000005699 -0.000019444 0.000015205 19 1 0.000017276 -0.000012148 -0.000019437 20 1 -0.000021535 0.000006667 -0.000020496 21 6 0.000482323 0.000225729 -0.000118408 22 1 -0.000046153 0.000065705 -0.000108094 23 1 -0.000039043 -0.000059147 -0.000027224 24 1 -0.000406164 -0.000186944 0.000117967 25 6 -0.000007362 0.000023570 0.000006998 26 1 -0.000002957 -0.000002544 0.000004097 27 1 0.000001870 -0.000009223 -0.000004632 28 6 0.000031156 0.000025137 -0.000005574 29 1 0.000001892 -0.000004445 0.000011872 30 1 -0.000001385 -0.000019491 -0.000008611 31 6 -0.000008815 0.000007785 -0.000032642 32 1 0.000019430 -0.000007510 0.000047817 33 6 -0.000006866 0.000010491 -0.000074359 34 6 0.000109547 -0.000016652 0.000047288 35 1 0.000034766 0.000001872 -0.000010320 36 1 -0.000137136 0.000029391 -0.000014613 37 1 0.000000240 0.000008257 0.000038179 38 6 0.000012100 0.000006839 0.000004430 39 1 -0.000007721 0.000003108 -0.000017149 40 7 -0.000285374 -0.000310104 0.000093193 41 1 -0.000000511 0.000042608 0.000016461 42 1 0.000062094 0.000102465 -0.000231770 43 1 0.000186154 0.000015397 0.000112493 44 1 0.000028972 0.000119063 0.000006743 45 1 -0.000016616 -0.000014980 0.000006032 46 6 0.000002095 0.000008285 -0.000003525 47 1 0.000002647 -0.000000984 0.000003761 48 1 -0.000003937 -0.000005764 0.000002962 49 6 -0.000008958 0.000026577 -0.000012923 50 6 0.000012613 0.000067068 -0.000013121 51 1 -0.000025623 -0.000083536 -0.000022422 52 1 -0.000005368 0.000024645 -0.000009570 53 1 0.000024267 -0.000006260 0.000060304 54 6 -0.000008345 -0.000019186 0.000002001 55 1 0.000001067 -0.000001249 0.000002579 56 6 -0.000014898 -0.000015309 -0.000005187 57 1 0.000013520 0.000011801 0.000030817 58 1 0.000012880 0.000016087 -0.000013368 59 17 -0.000018558 -0.000047048 -0.000025151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482323 RMS 0.000103333 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 = 0.14120 NET REACTION COORDINATE UP TO THIS POINT = 19.26209 # 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 -5.209459 -0.716976 -0.490638 2 6 0 -1.936814 1.296730 0.023805 3 6 0 -1.937295 0.226662 0.833799 4 6 0 -1.799079 -1.159429 0.252340 5 6 0 -3.105966 -1.991503 0.267947 6 6 0 -4.108070 -1.470805 -0.722552 7 1 0 -1.832893 1.104383 -1.045373 8 1 0 -1.434338 -1.098841 -0.778014 9 1 0 -1.046156 -1.721177 0.818254 10 1 0 -2.837048 -3.025154 0.010668 11 1 0 -3.511931 -2.014222 1.283643 12 1 0 -3.821949 -1.599867 -1.769234 13 6 0 -6.004421 -0.148571 -1.633331 14 1 0 -5.632115 -0.475492 -2.605918 15 1 0 -7.068787 -0.398335 -1.554670 16 1 0 -5.952639 0.945720 -1.608393 17 6 0 -5.699746 -0.332600 0.874730 18 1 0 -5.545417 0.741665 1.020441 19 1 0 -6.777651 -0.501452 0.973303 20 1 0 -5.184400 -0.845128 1.686491 21 6 0 -2.019357 0.285507 2.334319 22 1 0 -1.096486 -0.098426 2.783787 23 1 0 -2.180530 1.294447 2.712696 24 1 0 -2.833919 -0.338309 2.722404 25 6 0 -2.014950 2.749640 0.380342 26 1 0 -2.972722 3.157119 0.028652 27 1 0 -2.003387 2.897321 1.462917 28 6 0 -0.891129 3.577012 -0.277844 29 1 0 -0.989172 3.505294 -1.366553 30 1 0 -1.054640 4.630882 -0.018105 31 6 0 1.353701 2.678858 -0.789033 32 1 0 0.983099 2.594296 -1.811691 33 6 0 0.504751 3.168995 0.127387 34 6 0 0.838506 3.369858 1.578931 35 1 0 0.223178 2.728859 2.219935 36 1 0 1.881502 3.155671 1.809725 37 1 0 0.635266 4.403666 1.880219 38 6 0 2.759528 2.196866 -0.598449 39 1 0 3.130266 2.417871 0.405624 40 7 0 -5.950473 -3.796918 -0.624772 41 1 0 -5.373427 -4.497226 -1.090829 42 1 0 -6.107220 -4.084134 0.341242 43 1 0 -6.847479 -3.729420 -1.105221 44 1 0 -5.446235 -2.837474 -0.646076 45 1 0 3.414979 2.729691 -1.297838 46 6 0 2.872476 0.680506 -0.850445 47 1 0 2.188755 0.162414 -0.170785 48 1 0 2.523242 0.470690 -1.871208 49 6 0 4.264933 0.125042 -0.689228 50 6 0 5.285275 0.619443 -1.674973 51 1 0 5.559657 1.660297 -1.472514 52 1 0 6.202639 0.030825 -1.675206 53 1 0 4.874563 0.593457 -2.689569 54 6 0 4.515120 -0.755917 0.293214 55 1 0 3.691142 -1.054284 0.938442 56 6 0 5.815748 -1.398157 0.609595 57 1 0 6.061854 -1.306228 1.668027 58 1 0 6.646076 -1.013128 0.022249 59 17 0 5.758369 -3.188519 0.295593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2677955 0.0875572 0.0720408 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.5836606235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000056 0.000028 0.000093 Rot= 1.000000 0.000010 0.000018 -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) = -1298.96088468 A.U. after 9 cycles NFock= 9 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 0.12003458D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351853 0.000176483 -0.000091709 2 6 0.000050586 0.000144317 -0.000098224 3 6 -0.000036774 -0.000097460 0.000095538 4 6 -0.000005519 0.000012760 0.000012421 5 6 0.000030035 -0.000001324 0.000012308 6 6 0.000266474 -0.000087105 -0.000081704 7 1 -0.000009623 0.000007368 -0.000012394 8 1 -0.000001019 -0.000001454 0.000002260 9 1 -0.000009271 -0.000003584 -0.000011868 10 1 0.000004856 -0.000032819 -0.000014132 11 1 -0.000009261 0.000005192 0.000066517 12 1 0.000001840 -0.000006769 -0.000017622 13 6 -0.000120470 0.000381725 0.000230195 14 1 0.000126048 -0.000068573 -0.000193150 15 1 0.000055530 0.000009748 0.000028930 16 1 0.000044370 -0.000398280 0.000047047 17 6 -0.000079246 -0.000015230 -0.000038216 18 1 0.000010460 0.000034670 -0.000004179 19 1 0.000024757 0.000019294 0.000009221 20 1 0.000035056 -0.000040962 0.000070075 21 6 -0.000414798 -0.000172974 0.000062101 22 1 -0.000006945 -0.000054498 0.000045031 23 1 0.000036301 0.000053944 0.000031911 24 1 0.000376429 0.000176434 -0.000128358 25 6 0.000001899 -0.000007060 -0.000020088 26 1 -0.000000962 -0.000002671 0.000001900 27 1 -0.000000681 -0.000001966 0.000003978 28 6 -0.000012644 -0.000009610 -0.000005504 29 1 -0.000010135 -0.000003440 -0.000011472 30 1 -0.000002871 0.000015520 0.000005376 31 6 0.000021438 -0.000000666 0.000024508 32 1 -0.000021184 -0.000002192 -0.000049589 33 6 0.000015677 -0.000005905 0.000043088 34 6 -0.000033121 0.000033579 -0.000052028 35 1 -0.000048441 -0.000051413 0.000037140 36 1 0.000092491 -0.000012033 0.000000357 37 1 -0.000021962 0.000032628 -0.000005147 38 6 -0.000011055 0.000008188 -0.000007827 39 1 0.000013034 0.000008778 0.000033812 40 7 0.000219475 0.000235965 -0.000047912 41 1 0.000030493 -0.000041512 -0.000053426 42 1 -0.000040602 -0.000007025 0.000104149 43 1 -0.000161526 -0.000046041 -0.000041799 44 1 -0.000028908 -0.000151922 0.000034852 45 1 0.000006333 0.000017897 -0.000016784 46 6 0.000024929 0.000004652 0.000011928 47 1 -0.000016631 -0.000020625 0.000023966 48 1 -0.000016849 -0.000006835 -0.000034275 49 6 0.000015854 -0.000020502 0.000022855 50 6 0.000008271 -0.000017653 0.000032395 51 1 0.000002439 0.000024609 -0.000001381 52 1 -0.000006173 -0.000000035 0.000015722 53 1 -0.000015358 0.000001924 -0.000038792 54 6 -0.000000237 -0.000003020 -0.000007395 55 1 0.000005667 0.000006546 -0.000000464 56 6 -0.000027057 -0.000017504 -0.000006999 57 1 0.000002498 0.000001634 0.000016541 58 1 0.000013817 0.000009392 -0.000014513 59 17 -0.000015882 -0.000012584 -0.000019170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414798 RMS 0.000088729 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 = 0.14072 NET REACTION COORDINATE UP TO THIS POINT = 19.40281 # 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 -5.211422 -0.719481 -0.491106 2 6 0 -1.936174 1.299575 0.023868 3 6 0 -1.938767 0.230037 0.834897 4 6 0 -1.799581 -1.156650 0.255054 5 6 0 -3.105772 -1.989633 0.271341 6 6 0 -4.107100 -1.470868 -0.721201 7 1 0 -1.831072 1.106377 -1.045015 8 1 0 -1.434550 -1.097005 -0.775235 9 1 0 -1.046413 -1.717196 0.821817 10 1 0 -2.836014 -3.023807 0.016219 11 1 0 -3.512578 -2.010436 1.287015 12 1 0 -3.818797 -1.599450 -1.767400 13 6 0 -6.004268 -0.151635 -1.634854 14 1 0 -5.627594 -0.477552 -2.607139 15 1 0 -7.068360 -0.402933 -1.559218 16 1 0 -5.952551 0.941035 -1.607632 17 6 0 -5.704284 -0.335657 0.873601 18 1 0 -5.553134 0.739398 1.018430 19 1 0 -6.781845 -0.507325 0.971247 20 1 0 -5.188327 -0.846114 1.686718 21 6 0 -2.022740 0.290133 2.335129 22 1 0 -1.100916 -0.095245 2.786002 23 1 0 -2.182356 1.299572 2.713374 24 1 0 -2.836234 -0.332857 2.722484 25 6 0 -2.014271 2.752700 0.379254 26 1 0 -2.971700 3.160246 0.026692 27 1 0 -2.003226 2.901274 1.461734 28 6 0 -0.889715 3.578927 -0.278923 29 1 0 -0.987247 3.506513 -1.367674 30 1 0 -1.052515 4.633170 -0.019980 31 6 0 1.355220 2.679829 -0.788196 32 1 0 0.985682 2.596233 -1.811424 33 6 0 0.505595 3.170012 0.127572 34 6 0 0.837633 3.369429 1.579684 35 1 0 0.228302 2.720583 2.218578 36 1 0 1.882698 3.164222 1.809569 37 1 0 0.624828 4.400216 1.884247 38 6 0 2.760590 2.196979 -0.596297 39 1 0 3.129492 2.415133 0.409234 40 7 0 -5.944919 -3.801058 -0.624946 41 1 0 -5.372331 -4.497356 -1.104264 42 1 0 -6.088392 -4.095530 0.342105 43 1 0 -6.849532 -3.731823 -1.092668 44 1 0 -5.442869 -2.841228 -0.645792 45 1 0 3.417412 2.731686 -1.293083 46 6 0 2.873703 0.681100 -0.852080 47 1 0 2.188554 0.161284 -0.175012 48 1 0 2.526308 0.474084 -1.874181 49 6 0 4.265776 0.124874 -0.689500 50 6 0 5.287544 0.620106 -1.673205 51 1 0 5.554823 1.663477 -1.474612 52 1 0 6.208494 0.037178 -1.666457 53 1 0 4.881449 0.586806 -2.689483 54 6 0 4.514169 -0.757416 0.292175 55 1 0 3.688982 -1.056289 0.935620 56 6 0 5.813945 -1.400609 0.610086 57 1 0 6.057632 -1.310897 1.669335 58 1 0 6.645768 -1.014693 0.025341 59 17 0 5.756938 -3.190337 0.292612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2675504 0.0875645 0.0720282 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.4063191998 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000093 -0.000011 0.000117 Rot= 1.000000 0.000008 0.000017 -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) = -1298.96088343 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12107326D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542700 -0.000347934 0.000070632 2 6 -0.000045156 -0.000079846 0.000064767 3 6 0.000041214 0.000099256 -0.000093033 4 6 0.000014022 0.000006163 0.000026861 5 6 -0.000061720 0.000004723 0.000028893 6 6 -0.000357865 0.000206753 0.000170160 7 1 0.000011067 -0.000008163 -0.000017158 8 1 0.000002932 -0.000001832 -0.000009081 9 1 0.000011108 0.000003029 -0.000000931 10 1 -0.000026020 0.000074546 0.000009820 11 1 0.000029916 -0.000019248 -0.000113484 12 1 -0.000020446 0.000011379 0.000027846 13 6 0.000176228 -0.000690097 -0.000364091 14 1 -0.000208729 0.000143877 0.000307138 15 1 -0.000005264 0.000032189 -0.000029680 16 1 -0.000047311 0.000628334 -0.000071178 17 6 0.000012279 -0.000005681 0.000074652 18 1 -0.000003337 -0.000098571 -0.000000164 19 1 0.000028369 0.000015088 0.000004191 20 1 -0.000066434 0.000054967 -0.000112949 21 6 0.000476315 0.000243872 -0.000017493 22 1 0.000004111 0.000059140 -0.000052030 23 1 -0.000028998 -0.000085408 -0.000041389 24 1 -0.000472152 -0.000234093 0.000176521 25 6 -0.000000967 0.000028004 -0.000004952 26 1 0.000000302 -0.000011089 0.000003361 27 1 0.000001604 -0.000008898 -0.000003783 28 6 0.000026498 0.000020005 -0.000011924 29 1 0.000003113 -0.000002006 0.000013978 30 1 0.000000545 -0.000026402 -0.000001570 31 6 0.000013430 0.000005878 -0.000016011 32 1 0.000008954 -0.000002974 0.000011149 33 6 -0.000021141 0.000020250 -0.000027142 34 6 -0.000002495 -0.000035456 -0.000050964 35 1 -0.000041756 -0.000047226 0.000050749 36 1 0.000049047 -0.000015022 0.000008556 37 1 -0.000014921 0.000090836 0.000011734 38 6 0.000023683 -0.000002640 0.000039485 39 1 -0.000019405 -0.000008603 -0.000057622 40 7 -0.000299248 -0.000666122 0.000209264 41 1 -0.000443685 0.000422477 0.000318999 42 1 0.000138828 0.000191260 -0.000778970 43 1 0.000563900 -0.000098953 0.000254300 44 1 0.000039013 0.000122118 -0.000017009 45 1 -0.000016721 -0.000027161 0.000013042 46 6 -0.000014735 0.000015338 -0.000030944 47 1 0.000017707 0.000023547 -0.000020362 48 1 0.000012560 0.000003059 0.000048093 49 6 0.000003918 0.000008714 -0.000009261 50 6 0.000037953 -0.000020188 0.000040740 51 1 0.000016692 0.000058358 -0.000006195 52 1 -0.000030900 -0.000014297 -0.000002349 53 1 -0.000022687 -0.000000052 -0.000029371 54 6 -0.000011104 -0.000016257 0.000018935 55 1 0.000003197 0.000002027 0.000004433 56 6 0.000016146 -0.000000880 0.000032794 57 1 0.000001361 0.000013802 -0.000030969 58 1 -0.000021212 -0.000004457 0.000013825 59 17 -0.000024303 -0.000029433 -0.000032858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778970 RMS 0.000163195 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 = 0.14324 NET REACTION COORDINATE UP TO THIS POINT = 19.54605 # 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 -5.210545 -0.720182 -0.491231 2 6 0 -1.935450 1.300816 0.024342 3 6 0 -1.939449 0.232153 0.836519 4 6 0 -1.799550 -1.155103 0.258226 5 6 0 -3.105667 -1.988373 0.273721 6 6 0 -4.106438 -1.470748 -0.719828 7 1 0 -1.828192 1.106465 -1.044208 8 1 0 -1.433282 -1.096408 -0.771695 9 1 0 -1.046927 -1.714890 0.826510 10 1 0 -2.835213 -3.022372 0.019336 11 1 0 -3.513196 -2.009073 1.288898 12 1 0 -3.816413 -1.598844 -1.765589 13 6 0 -6.003295 -0.154105 -1.636391 14 1 0 -5.625979 -0.478525 -2.607942 15 1 0 -7.066886 -0.408576 -1.562292 16 1 0 -5.956589 0.940415 -1.609994 17 6 0 -5.706674 -0.337137 0.872621 18 1 0 -5.556701 0.737682 1.018317 19 1 0 -6.784274 -0.509515 0.967958 20 1 0 -5.192282 -0.847616 1.686276 21 6 0 -2.026888 0.293927 2.336745 22 1 0 -1.107989 -0.095000 2.790786 23 1 0 -2.183479 1.304610 2.712775 24 1 0 -2.846333 -0.324376 2.722988 25 6 0 -2.013862 2.754414 0.377883 26 1 0 -2.971070 3.161482 0.024146 27 1 0 -2.003407 2.904426 1.460204 28 6 0 -0.888775 3.579630 -0.280615 29 1 0 -0.985651 3.506173 -1.369362 30 1 0 -1.051270 4.634175 -0.022779 31 6 0 1.356827 2.681182 -0.787874 32 1 0 0.988969 2.599010 -1.811905 33 6 0 0.505973 3.170493 0.127285 34 6 0 0.835573 3.367342 1.580551 35 1 0 0.236329 2.705353 2.216370 36 1 0 1.884050 3.176890 1.808782 37 1 0 0.607139 4.393511 1.890806 38 6 0 2.761607 2.197430 -0.594190 39 1 0 3.127997 2.412144 0.412968 40 7 0 -5.939999 -3.803640 -0.624126 41 1 0 -5.363257 -4.500384 -1.093147 42 1 0 -6.091119 -4.093006 0.340707 43 1 0 -6.838680 -3.740492 -1.099687 44 1 0 -5.439900 -2.842480 -0.645600 45 1 0 3.420301 2.734138 -1.287683 46 6 0 2.875006 0.682324 -0.854503 47 1 0 2.187966 0.160535 -0.180874 48 1 0 2.530306 0.478559 -1.878130 49 6 0 4.266609 0.125338 -0.689910 50 6 0 5.290128 0.621170 -1.671424 51 1 0 5.549053 1.667889 -1.478598 52 1 0 6.215093 0.044751 -1.655964 53 1 0 4.889412 0.578132 -2.689681 54 6 0 4.512714 -0.758471 0.291061 55 1 0 3.685970 -1.058002 0.932261 56 6 0 5.811550 -1.402680 0.611001 57 1 0 6.052377 -1.315234 1.671074 58 1 0 6.645019 -1.015710 0.029340 59 17 0 5.755203 -3.191793 0.289530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2673988 0.0875830 0.0720318 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.3748829376 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000011 -0.000011 0.000111 Rot= 1.000000 0.000014 0.000023 -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) = -1298.96087976 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12115909D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505184 0.000229675 -0.000006080 2 6 0.000005927 -0.000049253 0.000028565 3 6 -0.000024953 0.000035846 0.000030839 4 6 0.000002748 0.000012860 0.000030375 5 6 0.000033121 0.000015550 0.000028409 6 6 0.000454807 -0.000157648 -0.000001240 7 1 -0.000008977 -0.000004334 0.000042576 8 1 -0.000001051 -0.000005127 -0.000001223 9 1 -0.000013724 -0.000012548 -0.000017360 10 1 0.000009039 -0.000034863 -0.000015947 11 1 -0.000011579 -0.000001188 0.000007643 12 1 -0.000031566 -0.000010231 0.000005969 13 6 -0.000224137 0.000429618 0.000143701 14 1 0.000134109 -0.000045475 -0.000146695 15 1 0.000049643 0.000010592 0.000042827 16 1 0.000062553 -0.000422371 0.000022801 17 6 -0.000013707 -0.000055878 -0.000112577 18 1 0.000037381 0.000073369 0.000011976 19 1 0.000002658 -0.000007281 -0.000023069 20 1 0.000043731 -0.000041281 0.000066468 21 6 -0.000192702 -0.000121972 0.000098587 22 1 -0.000135981 0.000047144 -0.000069118 23 1 0.000040999 -0.000041380 0.000008952 24 1 0.000272822 0.000149545 -0.000127757 25 6 -0.000002665 0.000019198 -0.000010049 26 1 0.000005477 -0.000012476 0.000014085 27 1 0.000003349 -0.000012735 -0.000016931 28 6 0.000008607 0.000012173 -0.000019275 29 1 -0.000001548 -0.000004640 0.000018681 30 1 -0.000005503 -0.000018267 0.000002583 31 6 -0.000010747 0.000028544 0.000000847 32 1 0.000011905 0.000005531 0.000068370 33 6 0.000013402 0.000010928 0.000007619 34 6 -0.000081920 -0.000004920 0.000091645 35 1 0.000112144 0.000149509 -0.000111482 36 1 -0.000111704 0.000004132 -0.000005168 37 1 0.000062927 -0.000190282 -0.000068108 38 6 0.000032518 0.000014976 0.000015448 39 1 -0.000011999 -0.000007426 -0.000041004 40 7 0.000418218 0.000796024 -0.000146093 41 1 0.000743568 -0.000706321 -0.000561365 42 1 -0.000174893 -0.000292083 0.001255175 43 1 -0.000974465 0.000191429 -0.000512176 44 1 0.000008043 0.000014200 -0.000048191 45 1 -0.000031004 -0.000027811 0.000016927 46 6 0.000008142 0.000002705 -0.000021392 47 1 0.000022138 0.000022971 -0.000017697 48 1 0.000001906 0.000006080 0.000034408 49 6 0.000016512 -0.000000560 0.000010796 50 6 0.000056259 0.000025426 -0.000003473 51 1 -0.000004371 -0.000069677 -0.000014897 52 1 -0.000061998 0.000020306 -0.000028318 53 1 0.000012410 0.000014978 0.000064067 54 6 -0.000012091 0.000003721 -0.000004532 55 1 0.000020910 0.000011734 -0.000006129 56 6 -0.000013941 -0.000000179 0.000026034 57 1 0.000003650 0.000003618 -0.000021160 58 1 -0.000016958 -0.000007556 0.000009721 59 17 -0.000032255 0.000003379 -0.000027587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255175 RMS 0.000192718 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 = 0.13803 NET REACTION COORDINATE UP TO THIS POINT = 19.68408 # 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 -5.211856 -0.720202 -0.491627 2 6 0 -1.934744 1.300697 0.025358 3 6 0 -1.940560 0.232575 0.838095 4 6 0 -1.799457 -1.154775 0.260437 5 6 0 -3.105699 -1.987638 0.273126 6 6 0 -4.105390 -1.468591 -0.720335 7 1 0 -1.825310 1.105681 -1.042853 8 1 0 -1.430874 -1.096312 -0.768680 9 1 0 -1.048356 -1.714842 0.830416 10 1 0 -2.835130 -3.021066 0.017124 11 1 0 -3.514444 -2.010100 1.287647 12 1 0 -3.815353 -1.595547 -1.766127 13 6 0 -6.004547 -0.153088 -1.636118 14 1 0 -5.625593 -0.475666 -2.607979 15 1 0 -7.067716 -0.408526 -1.562466 16 1 0 -5.957665 0.940512 -1.607964 17 6 0 -5.708631 -0.339765 0.872454 18 1 0 -5.557934 0.734554 1.020681 19 1 0 -6.786222 -0.511934 0.966244 20 1 0 -5.195418 -0.852176 1.685601 21 6 0 -2.031504 0.295101 2.338109 22 1 0 -1.114055 -0.093364 2.793995 23 1 0 -2.188189 1.305953 2.713208 24 1 0 -2.851844 -0.322335 2.722847 25 6 0 -2.012967 2.754564 0.377816 26 1 0 -2.970474 3.161430 0.024850 27 1 0 -2.001136 2.905384 1.459967 28 6 0 -0.888150 3.578693 -0.282249 29 1 0 -0.985094 3.503504 -1.370839 30 1 0 -1.050442 4.633602 -0.025942 31 6 0 1.358657 2.682485 -0.788342 32 1 0 0.992351 2.602011 -1.812953 33 6 0 0.506344 3.169816 0.126466 34 6 0 0.833810 3.363918 1.580423 35 1 0 0.248527 2.686808 2.213096 36 1 0 1.886372 3.192757 1.805997 37 1 0 0.585967 4.383536 1.896650 38 6 0 2.763089 2.198373 -0.593306 39 1 0 3.127457 2.410546 0.415027 40 7 0 -5.935504 -3.803985 -0.622730 41 1 0 -5.359688 -4.497444 -1.102945 42 1 0 -6.073354 -4.097820 0.345841 43 1 0 -6.842533 -3.741069 -1.087947 44 1 0 -5.438587 -2.840857 -0.647096 45 1 0 3.423019 2.736504 -1.284377 46 6 0 2.876837 0.683845 -0.856838 47 1 0 2.188257 0.160771 -0.185869 48 1 0 2.534190 0.482518 -1.881563 49 6 0 4.267953 0.126022 -0.690532 50 6 0 5.292315 0.620193 -1.671798 51 1 0 5.543027 1.670408 -1.487458 52 1 0 6.221218 0.050409 -1.647683 53 1 0 4.895891 0.565220 -2.691237 54 6 0 4.512295 -0.757825 0.290853 55 1 0 3.684485 -1.056556 0.930990 56 6 0 5.810129 -1.403208 0.612529 57 1 0 6.048824 -1.317250 1.673144 58 1 0 6.644957 -1.015972 0.033106 59 17 0 5.753699 -3.191899 0.288527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2674222 0.0875838 0.0720385 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.3830771786 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000046 -0.000059 0.000054 Rot= 1.000000 -0.000008 0.000006 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087662 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12219522D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366866 -0.000181636 -0.000035234 2 6 0.000037787 0.000016343 -0.000009061 3 6 -0.000033927 0.000001729 0.000055246 4 6 -0.000002262 0.000007743 0.000039071 5 6 0.000038882 0.000054593 0.000018976 6 6 -0.000429450 0.000200967 -0.000065164 7 1 -0.000012605 -0.000001678 0.000045270 8 1 -0.000010409 -0.000002717 0.000008663 9 1 0.000008348 0.000000099 -0.000004178 10 1 0.000038567 -0.000136147 -0.000024243 11 1 -0.000011999 0.000013322 0.000105336 12 1 0.000045221 0.000019808 -0.000039221 13 6 0.000110760 -0.000138209 -0.000054130 14 1 -0.000042156 -0.000028860 -0.000000624 15 1 -0.000056383 0.000010195 -0.000038505 16 1 -0.000002059 0.000147784 0.000037160 17 6 -0.000034966 -0.000069733 -0.000042743 18 1 0.000007782 0.000118793 0.000008433 19 1 -0.000110572 0.000021033 0.000033170 20 1 0.000070404 -0.000068615 0.000077765 21 6 -0.000252080 0.000077754 -0.000159875 22 1 0.000173143 -0.000142937 0.000111271 23 1 -0.000011724 0.000068826 0.000021525 24 1 0.000122002 0.000018691 -0.000064100 25 6 0.000009037 -0.000016845 -0.000014179 26 1 -0.000019921 0.000010776 -0.000008774 27 1 -0.000006845 -0.000006718 0.000026430 28 6 -0.000008535 -0.000016336 -0.000031215 29 1 -0.000008071 0.000004871 -0.000005505 30 1 0.000001708 0.000009081 0.000008571 31 6 -0.000008311 0.000017713 0.000005406 32 1 -0.000012797 -0.000002773 0.000003097 33 6 0.000005969 -0.000005539 -0.000088697 34 6 0.000112226 0.000044219 0.000112983 35 1 0.000039569 0.000074002 -0.000056549 36 1 -0.000225789 -0.000009483 -0.000002371 37 1 0.000089705 -0.000103066 0.000006142 38 6 0.000009319 0.000013115 0.000012139 39 1 0.000012675 0.000005425 0.000011525 40 7 -0.000396583 -0.000617542 0.000140951 41 1 -0.000647052 0.000550763 0.000430215 42 1 0.000129454 0.000322788 -0.001192517 43 1 0.001000368 -0.000163687 0.000528413 44 1 -0.000073316 -0.000134551 0.000103871 45 1 -0.000002081 0.000005841 -0.000009581 46 6 0.000016871 0.000000263 -0.000019246 47 1 0.000007182 0.000001188 0.000008907 48 1 -0.000008247 -0.000006411 0.000002768 49 6 0.000007319 -0.000011333 0.000008296 50 6 0.000081348 0.000009351 -0.000054589 51 1 0.000010252 -0.000084567 -0.000000396 52 1 -0.000092517 0.000042974 -0.000024166 53 1 0.000023506 0.000034652 0.000070396 54 6 0.000004163 0.000011249 -0.000004944 55 1 0.000003776 0.000000728 0.000015009 56 6 -0.000036824 -0.000000521 0.000009982 57 1 0.000009452 -0.000002843 0.000014787 58 1 0.000006971 0.000002964 -0.000008667 59 17 -0.000043150 0.000013104 -0.000023304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192517 RMS 0.000172364 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 = 0.12950 NET REACTION COORDINATE UP TO THIS POINT = 19.81359 # 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 -5.211254 -0.721185 -0.491341 2 6 0 -1.935114 1.301054 0.025084 3 6 0 -1.940727 0.233267 0.838290 4 6 0 -1.799553 -1.154382 0.261280 5 6 0 -3.105506 -1.987773 0.274868 6 6 0 -4.105256 -1.469860 -0.719358 7 1 0 -1.825938 1.105539 -1.043043 8 1 0 -1.431552 -1.096293 -0.768083 9 1 0 -1.047861 -1.713850 0.831078 10 1 0 -2.834539 -3.021492 0.020001 11 1 0 -3.514269 -2.009272 1.289467 12 1 0 -3.814361 -1.597061 -1.764941 13 6 0 -6.003389 -0.154758 -1.636548 14 1 0 -5.625176 -0.478315 -2.608083 15 1 0 -7.066676 -0.409434 -1.562864 16 1 0 -5.956508 0.939289 -1.609479 17 6 0 -5.708970 -0.340061 0.872331 18 1 0 -5.560264 0.734674 1.019222 19 1 0 -6.786294 -0.513839 0.966553 20 1 0 -5.194760 -0.850597 1.685962 21 6 0 -2.030975 0.296241 2.338273 22 1 0 -1.112788 -0.091686 2.793790 23 1 0 -2.188355 1.307145 2.713291 24 1 0 -2.850740 -0.321995 2.723519 25 6 0 -2.013599 2.755072 0.376885 26 1 0 -2.970427 3.161977 0.022000 27 1 0 -2.004112 2.906130 1.459043 28 6 0 -0.887703 3.579308 -0.281487 29 1 0 -0.984305 3.505763 -1.370206 30 1 0 -1.049661 4.633971 -0.023802 31 6 0 1.358814 2.682876 -0.788739 32 1 0 0.991861 2.602549 -1.813231 33 6 0 0.506746 3.169475 0.126787 34 6 0 0.835141 3.363915 1.580600 35 1 0 0.228349 2.708675 2.215676 36 1 0 1.880998 3.163504 1.811311 37 1 0 0.616198 4.392301 1.889400 38 6 0 2.763643 2.199320 -0.594852 39 1 0 3.129837 2.413815 0.412339 40 7 0 -5.935171 -3.805310 -0.624489 41 1 0 -5.363396 -4.497459 -1.109595 42 1 0 -6.069973 -4.103017 0.342058 43 1 0 -6.843014 -3.739260 -1.085438 44 1 0 -5.437244 -2.843042 -0.646275 45 1 0 3.422466 2.736082 -1.288080 46 6 0 2.876721 0.684337 -0.855595 47 1 0 2.188815 0.162783 -0.182678 48 1 0 2.532639 0.481041 -1.879483 49 6 0 4.267719 0.126267 -0.689941 50 6 0 5.292625 0.620735 -1.670745 51 1 0 5.558791 1.664598 -1.473189 52 1 0 6.213517 0.038065 -1.660065 53 1 0 4.889819 0.585703 -2.688297 54 6 0 4.512153 -0.757551 0.291424 55 1 0 3.684694 -1.056017 0.932139 56 6 0 5.810048 -1.403366 0.611905 57 1 0 6.050166 -1.317559 1.672308 58 1 0 6.644383 -1.016341 0.031416 59 17 0 5.751995 -3.192077 0.287673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2673516 0.0875977 0.0720420 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.3695504043 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000067 0.000020 0.000000 Rot= 1.000000 -0.000012 0.000002 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088793 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12180655D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006334 -0.000001019 -0.000023028 2 6 0.000019380 0.000023803 -0.000016137 3 6 -0.000024186 -0.000010210 0.000032404 4 6 0.000001361 0.000008521 -0.000000055 5 6 0.000042991 0.000017751 0.000007737 6 6 -0.000020540 0.000035525 0.000000536 7 1 -0.000002226 -0.000001852 0.000031467 8 1 -0.000002613 -0.000001910 0.000015558 9 1 -0.000003793 -0.000001533 0.000001184 10 1 0.000017398 -0.000067431 -0.000011080 11 1 -0.000009392 0.000005944 0.000055426 12 1 0.000005062 0.000011222 -0.000010591 13 6 -0.000040700 0.000204076 0.000072384 14 1 0.000085366 -0.000072500 -0.000126701 15 1 -0.000109534 -0.000019223 -0.000003138 16 1 0.000039226 -0.000121754 0.000038752 17 6 0.000010825 -0.000069239 -0.000096594 18 1 0.000027215 0.000143798 0.000015734 19 1 -0.000091571 -0.000005567 -0.000004853 20 1 0.000068586 -0.000077509 0.000103007 21 6 -0.000234250 -0.000004658 -0.000024775 22 1 0.000027408 -0.000053927 0.000049926 23 1 0.000009924 -0.000013725 0.000002154 24 1 0.000212854 0.000102326 -0.000092724 25 6 -0.000003817 -0.000009025 -0.000009085 26 1 0.000003519 -0.000004310 -0.000001744 27 1 0.000001353 -0.000002219 -0.000003618 28 6 -0.000011291 0.000013192 0.000026910 29 1 -0.000003073 0.000000838 -0.000007704 30 1 -0.000001576 -0.000002841 -0.000002044 31 6 -0.000055968 0.000024060 0.000025916 32 1 0.000007833 0.000011422 0.000062585 33 6 0.000041771 -0.000015908 0.000006381 34 6 -0.000025978 -0.000002409 -0.000062265 35 1 0.000004854 0.000017521 -0.000037992 36 1 0.000029198 -0.000014142 -0.000001069 37 1 0.000001438 -0.000002073 -0.000000039 38 6 0.000003452 -0.000004144 -0.000019101 39 1 0.000004818 0.000001484 0.000002432 40 7 -0.000110827 -0.000193134 -0.000030870 41 1 -0.000144550 0.000131371 0.000097284 42 1 0.000025942 0.000049416 -0.000196183 43 1 0.000232856 -0.000026446 0.000121552 44 1 0.000000099 0.000007430 -0.000003235 45 1 0.000002018 0.000002069 -0.000003028 46 6 -0.000007883 -0.000027546 0.000027642 47 1 0.000017392 0.000017147 -0.000012985 48 1 0.000007061 -0.000000355 0.000012443 49 6 -0.000016173 0.000000573 0.000008915 50 6 -0.000059839 0.000012094 0.000022492 51 1 0.000009193 0.000039294 0.000032550 52 1 0.000066156 -0.000038517 -0.000012258 53 1 -0.000016150 -0.000009944 -0.000027844 54 6 0.000021966 -0.000005970 0.000002705 55 1 0.000004901 -0.000001357 0.000000807 56 6 0.000010860 0.000006149 -0.000013257 57 1 -0.000016661 -0.000010826 -0.000046918 58 1 -0.000033903 -0.000031021 0.000024318 59 17 -0.000011448 0.000037223 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234250 RMS 0.000056771 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 = 0.13391 NET REACTION COORDINATE UP TO THIS POINT = 19.94749 # 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 -5.211384 -0.723513 -0.491857 2 6 0 -1.934361 1.303641 0.025557 3 6 0 -1.940490 0.235684 0.838551 4 6 0 -1.798495 -1.151958 0.261666 5 6 0 -3.103590 -1.986667 0.275976 6 6 0 -4.103895 -1.470527 -0.718875 7 1 0 -1.824737 1.108418 -1.042560 8 1 0 -1.430882 -1.093770 -0.767812 9 1 0 -1.046063 -1.710630 0.831319 10 1 0 -2.831591 -3.020488 0.022048 11 1 0 -3.512373 -2.007665 1.290636 12 1 0 -3.812017 -1.597164 -1.764340 13 6 0 -6.003373 -0.158277 -1.637885 14 1 0 -5.623506 -0.482338 -2.609126 15 1 0 -7.066845 -0.413727 -1.565167 16 1 0 -5.956728 0.935529 -1.610745 17 6 0 -5.710497 -0.342751 0.871445 18 1 0 -5.563762 0.732606 1.018004 19 1 0 -6.787792 -0.518358 0.965092 20 1 0 -5.195705 -0.852201 1.685723 21 6 0 -2.031337 0.298399 2.338469 22 1 0 -1.112958 -0.089085 2.794580 23 1 0 -2.189905 1.308681 2.713988 24 1 0 -2.849694 -0.321070 2.722994 25 6 0 -2.013207 2.757435 0.378021 26 1 0 -2.970011 3.164261 0.023079 27 1 0 -2.004151 2.907846 1.460255 28 6 0 -0.887478 3.582526 -0.279511 29 1 0 -0.984406 3.510214 -1.368315 30 1 0 -1.049542 4.636849 -0.020645 31 6 0 1.357606 2.683204 -0.787877 32 1 0 0.988867 2.600841 -1.811296 33 6 0 0.507261 3.172439 0.127646 34 6 0 0.838071 3.369636 1.580094 35 1 0 0.223885 2.723692 2.217691 36 1 0 1.881946 3.158338 1.811578 37 1 0 0.630313 4.401786 1.884709 38 6 0 2.762657 2.199448 -0.595591 39 1 0 3.131638 2.417863 0.409588 40 7 0 -5.929022 -3.809105 -0.627660 41 1 0 -5.357873 -4.499042 -1.116077 42 1 0 -6.061490 -4.110189 0.337946 43 1 0 -6.837469 -3.742161 -1.086427 44 1 0 -5.432725 -2.845693 -0.647837 45 1 0 3.419852 2.733121 -1.292512 46 6 0 2.874533 0.683594 -0.850701 47 1 0 2.188950 0.164980 -0.173544 48 1 0 2.526866 0.476464 -1.872401 49 6 0 4.265800 0.125395 -0.688336 50 6 0 5.288339 0.619589 -1.671566 51 1 0 5.557743 1.662428 -1.472014 52 1 0 6.208154 0.034411 -1.665787 53 1 0 4.881703 0.587975 -2.687770 54 6 0 4.512558 -0.758484 0.292217 55 1 0 3.686927 -1.056381 0.935383 56 6 0 5.810875 -1.405327 0.608578 57 1 0 6.055146 -1.318427 1.667729 58 1 0 6.643276 -1.020210 0.024488 59 17 0 5.749553 -3.194197 0.286899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2670113 0.0876500 0.0720505 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.3225935975 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000133 0.000026 -0.000058 Rot= 1.000000 -0.000025 -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) = -1298.96088909 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12167083D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064727 -0.000070029 0.000020250 2 6 0.000002285 -0.000017775 0.000005397 3 6 0.000016206 -0.000002950 0.000021692 4 6 0.000005581 -0.000002146 0.000008310 5 6 -0.000021941 0.000008962 -0.000019317 6 6 -0.000041618 0.000090081 -0.000004518 7 1 0.000001867 0.000001084 0.000023029 8 1 0.000001004 0.000001719 0.000003826 9 1 -0.000008708 0.000007942 -0.000004845 10 1 -0.000005919 0.000012945 -0.000001641 11 1 -0.000006329 -0.000000581 0.000008991 12 1 -0.000006312 -0.000000223 0.000034221 13 6 0.000008056 -0.000121689 -0.000095227 14 1 -0.000063677 0.000061578 0.000114519 15 1 0.000096379 0.000028369 -0.000002607 16 1 -0.000000942 0.000036075 -0.000023496 17 6 -0.000026204 0.000005563 0.000014932 18 1 0.000006111 -0.000047537 -0.000007540 19 1 0.000049567 0.000011902 -0.000002761 20 1 -0.000019896 0.000002902 -0.000022969 21 6 0.000180672 -0.000090409 -0.000064429 22 1 -0.000043885 0.000044350 -0.000056471 23 1 -0.000019258 0.000124344 0.000031591 24 1 -0.000129748 -0.000064428 0.000037395 25 6 -0.000002361 0.000000942 0.000010181 26 1 -0.000014977 0.000008946 -0.000003263 27 1 -0.000003077 -0.000001192 0.000002762 28 6 0.000011418 0.000000584 -0.000046554 29 1 0.000000137 0.000000286 0.000009112 30 1 -0.000000078 0.000011354 -0.000001633 31 6 0.000062889 -0.000030286 -0.000015344 32 1 -0.000026009 -0.000004803 -0.000114339 33 6 -0.000026274 0.000006542 -0.000021306 34 6 0.000104788 0.000010596 0.000205608 35 1 0.000068682 0.000062700 -0.000018052 36 1 -0.000189155 0.000056516 -0.000019252 37 1 0.000029657 -0.000106364 -0.000018485 38 6 -0.000062130 0.000006235 -0.000011626 39 1 0.000032634 0.000023518 0.000096218 40 7 0.000030329 0.000067055 0.000006188 41 1 0.000006362 0.000016448 -0.000029308 42 1 -0.000002057 0.000047088 -0.000024454 43 1 -0.000084459 -0.000072158 -0.000006559 44 1 0.000047789 -0.000100536 0.000047574 45 1 0.000042796 0.000059409 -0.000060009 46 6 0.000060606 0.000025415 0.000029106 47 1 -0.000071602 -0.000073387 0.000079895 48 1 -0.000043313 -0.000021872 -0.000119957 49 6 -0.000026356 0.000030723 -0.000011537 50 6 0.000159187 -0.000003871 -0.000047819 51 1 0.000004239 -0.000069004 -0.000031932 52 1 -0.000151237 0.000105370 0.000004032 53 1 0.000019215 0.000025133 0.000003267 54 6 0.000029595 -0.000064787 0.000049102 55 1 -0.000043103 -0.000023058 0.000042706 56 6 -0.000073083 -0.000028241 -0.000030453 57 1 0.000013997 0.000000530 0.000095281 58 1 0.000080247 0.000044323 -0.000055469 59 17 -0.000023308 -0.000030202 -0.000012015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205608 RMS 0.000054537 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 = 0.14020 NET REACTION COORDINATE UP TO THIS POINT = 20.08769 # 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 -5.211835 -0.726257 -0.491365 2 6 0 -1.933258 1.306646 0.025105 3 6 0 -1.941456 0.239164 0.838714 4 6 0 -1.798234 -1.148904 0.263147 5 6 0 -3.102393 -1.985163 0.277451 6 6 0 -4.102996 -1.470789 -0.717895 7 1 0 -1.821464 1.110771 -1.042629 8 1 0 -1.430143 -1.091205 -0.766181 9 1 0 -1.045500 -1.706271 0.833659 10 1 0 -2.828939 -3.018737 0.024118 11 1 0 -3.511461 -2.006213 1.291967 12 1 0 -3.809770 -1.596040 -1.763049 13 6 0 -6.003440 -0.161581 -1.637815 14 1 0 -5.623234 -0.484377 -2.608680 15 1 0 -7.066324 -0.418247 -1.565904 16 1 0 -5.958671 0.932585 -1.610625 17 6 0 -5.713173 -0.347623 0.871639 18 1 0 -5.568722 0.727611 1.019333 19 1 0 -6.790040 -0.525383 0.964094 20 1 0 -5.198558 -0.856959 1.685798 21 6 0 -2.035401 0.303346 2.338310 22 1 0 -1.118591 -0.084659 2.796542 23 1 0 -2.193150 1.314904 2.712015 24 1 0 -2.856746 -0.313995 2.721904 25 6 0 -2.012310 2.760777 0.376460 26 1 0 -2.968566 3.167611 0.019898 27 1 0 -2.004770 2.911970 1.458615 28 6 0 -0.885476 3.585389 -0.280018 29 1 0 -0.981492 3.513410 -1.368905 30 1 0 -1.047146 4.639790 -0.021049 31 6 0 1.359515 2.685382 -0.787197 32 1 0 0.991772 2.604660 -1.811461 33 6 0 0.508688 3.174275 0.128240 34 6 0 0.838518 3.370854 1.581351 35 1 0 0.221912 2.727452 2.218869 36 1 0 1.881175 3.156825 1.814038 37 1 0 0.633740 4.403669 1.885027 38 6 0 2.763858 2.200042 -0.593734 39 1 0 3.131879 2.416519 0.412518 40 7 0 -5.922897 -3.814574 -0.628678 41 1 0 -5.355995 -4.499922 -1.129137 42 1 0 -6.042561 -4.122470 0.336821 43 1 0 -6.837660 -3.746985 -1.075626 44 1 0 -5.428540 -2.850835 -0.647963 45 1 0 3.422754 2.734140 -1.289143 46 6 0 2.874063 0.684152 -0.850880 47 1 0 2.187409 0.165083 -0.174670 48 1 0 2.526644 0.478905 -1.873395 49 6 0 4.264831 0.124655 -0.688505 50 6 0 5.288591 0.620074 -1.670297 51 1 0 5.564987 1.659775 -1.463819 52 1 0 6.204400 0.029342 -1.670062 53 1 0 4.880241 0.598573 -2.686174 54 6 0 4.510597 -0.760631 0.291195 55 1 0 3.684424 -1.059128 0.933612 56 6 0 5.808746 -1.407684 0.607755 57 1 0 6.052405 -1.321562 1.667308 58 1 0 6.641654 -1.022090 0.024270 59 17 0 5.747428 -3.196367 0.285099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2666721 0.0876848 0.0720467 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.1704066824 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000087 0.000026 0.000062 Rot= 1.000000 -0.000013 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) = -1298.96088977 A.U. after 10 cycles NFock= 10 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 0.12175744D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158465 0.000095946 -0.000016687 2 6 0.000003039 0.000019773 -0.000014557 3 6 -0.000021789 0.000001897 -0.000001277 4 6 -0.000002079 0.000002368 0.000000487 5 6 0.000030516 0.000000198 0.000010873 6 6 0.000231779 -0.000052996 0.000008757 7 1 0.000002058 -0.000004987 -0.000001992 8 1 0.000004166 -0.000004202 -0.000003791 9 1 -0.000001257 -0.000007595 -0.000000281 10 1 0.000009423 -0.000002252 0.000001749 11 1 -0.000004013 -0.000002772 0.000024136 12 1 0.000002594 -0.000010641 -0.000028072 13 6 -0.000094919 0.000254358 0.000157962 14 1 0.000134659 -0.000089824 -0.000196650 15 1 -0.000128317 -0.000030923 0.000017207 16 1 0.000037146 -0.000137337 0.000029754 17 6 -0.000031101 -0.000066502 -0.000073464 18 1 0.000034466 0.000124469 0.000023377 19 1 -0.000066346 -0.000002464 -0.000018670 20 1 0.000063524 -0.000052391 0.000096673 21 6 -0.000321054 0.000081890 0.000088434 22 1 0.000017889 -0.000063000 0.000052448 23 1 0.000026736 -0.000160436 -0.000028725 24 1 0.000274270 0.000145693 -0.000092104 25 6 -0.000002532 0.000017717 -0.000010052 26 1 0.000011490 -0.000012502 0.000007850 27 1 -0.000000727 -0.000003479 -0.000013848 28 6 0.000001156 0.000004694 0.000021496 29 1 -0.000000819 -0.000007562 0.000002709 30 1 -0.000005623 -0.000014168 -0.000002859 31 6 -0.000026101 0.000019530 -0.000012097 32 1 0.000035434 -0.000010966 0.000111832 33 6 0.000009372 -0.000007491 -0.000008800 34 6 -0.000040940 0.000007068 -0.000087238 35 1 -0.000011576 -0.000023171 -0.000006054 36 1 0.000057874 -0.000011605 0.000006410 37 1 -0.000015896 0.000021856 0.000007223 38 6 0.000037508 -0.000011268 0.000006108 39 1 -0.000034559 -0.000006838 -0.000076859 40 7 -0.000133986 -0.000390721 0.000037592 41 1 -0.000192820 0.000174892 0.000146085 42 1 0.000038675 0.000081476 -0.000306806 43 1 0.000276899 -0.000018179 0.000135166 44 1 0.000008998 0.000145477 -0.000032694 45 1 -0.000044534 -0.000052254 0.000040269 46 6 -0.000029155 0.000011510 -0.000023295 47 1 0.000042228 0.000044429 -0.000037319 48 1 0.000029916 0.000006544 0.000076580 49 6 -0.000019133 0.000030531 -0.000022360 50 6 -0.000101519 0.000106267 -0.000017478 51 1 -0.000032077 -0.000076850 0.000001618 52 1 0.000090936 -0.000045917 -0.000016509 53 1 0.000027380 -0.000021476 0.000093702 54 6 -0.000028459 0.000032467 -0.000022991 55 1 0.000023202 0.000006818 -0.000021382 56 6 0.000037479 0.000001359 0.000019859 57 1 0.000000645 0.000013043 -0.000032123 58 1 -0.000037629 -0.000008138 0.000025373 59 17 -0.000014032 -0.000041364 -0.000024692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390721 RMS 0.000082563 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 = 0.14347 NET REACTION COORDINATE UP TO THIS POINT = 20.23116 # 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 -5.213253 -0.728059 -0.491434 2 6 0 -1.932551 1.308754 0.025949 3 6 0 -1.942456 0.242133 0.840541 4 6 0 -1.797884 -1.146432 0.266492 5 6 0 -3.101722 -1.983014 0.279737 6 6 0 -4.101597 -1.469435 -0.716894 7 1 0 -1.818674 1.111745 -1.041344 8 1 0 -1.428104 -1.089660 -0.762294 9 1 0 -1.045928 -1.703073 0.838796 10 1 0 -2.827437 -3.016642 0.027156 11 1 0 -3.511908 -2.003728 1.293892 12 1 0 -3.806462 -1.593430 -1.761745 13 6 0 -6.005020 -0.164686 -1.638579 14 1 0 -5.620711 -0.485686 -2.609311 15 1 0 -7.067586 -0.425049 -1.569076 16 1 0 -5.963011 0.929139 -1.609686 17 6 0 -5.718048 -0.351907 0.871121 18 1 0 -5.576710 0.724024 1.019910 19 1 0 -6.794915 -0.532676 0.961224 20 1 0 -5.203296 -0.860417 1.686179 21 6 0 -2.039823 0.307418 2.339818 22 1 0 -1.124943 -0.083009 2.801059 23 1 0 -2.196787 1.318640 2.713372 24 1 0 -2.861658 -0.308702 2.721287 25 6 0 -2.011538 2.763231 0.375750 26 1 0 -2.967606 3.169977 0.018708 27 1 0 -2.003927 2.915581 1.457732 28 6 0 -0.884238 3.586360 -0.281567 29 1 0 -0.980035 3.512977 -1.370366 30 1 0 -1.045253 4.641178 -0.024002 31 6 0 1.361209 2.686591 -0.787311 32 1 0 0.994518 2.606260 -1.811630 33 6 0 0.509511 3.174898 0.127503 34 6 0 0.837565 3.368898 1.581316 35 1 0 0.228113 2.715715 2.215771 36 1 0 1.882318 3.164794 1.813011 37 1 0 0.621877 4.397877 1.890027 38 6 0 2.765236 2.200866 -0.593043 39 1 0 3.131933 2.415908 0.413709 40 7 0 -5.915110 -3.816923 -0.629281 41 1 0 -5.348336 -4.499865 -1.131829 42 1 0 -6.031120 -4.126379 0.335306 43 1 0 -6.830526 -3.751242 -1.073196 44 1 0 -5.423850 -2.850882 -0.648734 45 1 0 3.424848 2.735640 -1.286870 46 6 0 2.875589 0.685585 -0.852286 47 1 0 2.187680 0.165913 -0.178162 48 1 0 2.530020 0.481986 -1.875475 49 6 0 4.265715 0.125025 -0.688342 50 6 0 5.291171 0.619847 -1.668429 51 1 0 5.564803 1.660368 -1.464171 52 1 0 6.208203 0.030999 -1.664347 53 1 0 4.885665 0.594559 -2.684958 54 6 0 4.509299 -0.761333 0.290880 55 1 0 3.681854 -1.059744 0.931589 56 6 0 5.806399 -1.409905 0.608966 57 1 0 6.047607 -1.326338 1.669275 58 1 0 6.640751 -1.023232 0.028412 59 17 0 5.745233 -3.197985 0.281916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2665184 0.0876993 0.0720469 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.1213878917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000086 -0.000059 0.000114 Rot= 1.000000 -0.000001 0.000019 -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) = -1298.96089021 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12237410D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052452 -0.000104407 -0.000000525 2 6 0.000014521 0.000051522 -0.000030961 3 6 0.000026468 -0.000027394 0.000031292 4 6 0.000009229 0.000004262 0.000027093 5 6 -0.000022535 0.000008953 0.000008847 6 6 -0.000082120 0.000099722 0.000074682 7 1 -0.000002919 0.000004602 -0.000010139 8 1 -0.000007593 -0.000000486 0.000004008 9 1 -0.000004730 0.000008143 -0.000013257 10 1 -0.000025810 0.000030044 -0.000000463 11 1 0.000012482 -0.000010938 -0.000032341 12 1 -0.000023716 0.000018397 0.000026814 13 6 0.000107692 -0.000252865 -0.000208317 14 1 -0.000156918 0.000102390 0.000213926 15 1 0.000158522 0.000041021 -0.000014380 16 1 -0.000026148 0.000118460 -0.000025677 17 6 -0.000007284 0.000038501 0.000067070 18 1 -0.000015010 -0.000142226 -0.000017201 19 1 0.000134854 0.000031437 0.000002134 20 1 -0.000066966 0.000038044 -0.000076021 21 6 0.000457191 -0.000138904 0.000018039 22 1 -0.000142993 0.000144457 -0.000147372 23 1 -0.000010035 0.000144278 0.000021763 24 1 -0.000334436 -0.000166011 0.000118379 25 6 0.000006200 -0.000000284 -0.000007995 26 1 -0.000005041 -0.000004163 -0.000002816 27 1 -0.000000320 -0.000006127 0.000003541 28 6 0.000003539 0.000009249 -0.000010056 29 1 -0.000008506 0.000003665 -0.000010417 30 1 -0.000003625 0.000002289 0.000003669 31 6 0.000032128 0.000000896 0.000036228 32 1 -0.000045440 0.000006072 -0.000105352 33 6 0.000009568 0.000006362 0.000066387 34 6 -0.000092736 -0.000041040 -0.000046717 35 1 -0.000045815 -0.000015489 0.000026416 36 1 0.000146240 -0.000020692 0.000000908 37 1 -0.000021103 0.000070497 -0.000005799 38 6 -0.000035183 0.000006781 -0.000008213 39 1 0.000035604 0.000012400 0.000090072 40 7 0.000245204 0.000263244 -0.000038348 41 1 0.000162636 -0.000125923 -0.000155322 42 1 -0.000041943 -0.000077452 0.000357939 43 1 -0.000394595 -0.000000746 -0.000176309 44 1 0.000021180 -0.000101722 -0.000006383 45 1 0.000041538 0.000049230 -0.000055367 46 6 0.000047466 -0.000016717 0.000029295 47 1 -0.000040012 -0.000042989 0.000042563 48 1 -0.000033803 -0.000020624 -0.000075432 49 6 0.000007057 0.000008677 0.000010151 50 6 -0.000021871 -0.000053729 0.000091023 51 1 0.000017874 0.000120798 0.000040379 52 1 0.000070754 -0.000040426 0.000005274 53 1 -0.000065274 -0.000002696 -0.000147614 54 6 0.000016213 -0.000036826 0.000027364 55 1 -0.000007390 -0.000007303 0.000014267 56 6 -0.000026925 -0.000003799 0.000018741 57 1 -0.000005749 0.000000552 -0.000031012 58 1 0.000009198 -0.000012656 -0.000005242 59 17 -0.000021269 0.000029688 -0.000013217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457191 RMS 0.000092395 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 = 0.14199 NET REACTION COORDINATE UP TO THIS POINT = 20.37316 # 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 -5.213241 -0.728767 -0.491304 2 6 0 -1.930358 1.309793 0.026469 3 6 0 -1.943106 0.243814 0.842276 4 6 0 -1.797970 -1.145361 0.269979 5 6 0 -3.101902 -1.981781 0.282255 6 6 0 -4.100836 -1.468615 -0.715472 7 1 0 -1.813699 1.111788 -1.040420 8 1 0 -1.426804 -1.089726 -0.758351 9 1 0 -1.046862 -1.701411 0.843938 10 1 0 -2.827456 -3.015476 0.030296 11 1 0 -3.512968 -2.002241 1.296013 12 1 0 -3.803503 -1.590751 -1.759900 13 6 0 -6.002920 -0.165234 -1.639510 14 1 0 -5.618832 -0.484596 -2.609600 15 1 0 -7.065003 -0.426604 -1.571904 16 1 0 -5.963408 0.929467 -1.609843 17 6 0 -5.720669 -0.354315 0.870749 18 1 0 -5.578896 0.720529 1.021854 19 1 0 -6.797404 -0.534082 0.958362 20 1 0 -5.208920 -0.864899 1.685755 21 6 0 -2.044637 0.310810 2.341510 22 1 0 -1.132514 -0.080822 2.805246 23 1 0 -2.198916 1.324170 2.712026 24 1 0 -2.872534 -0.300819 2.722147 25 6 0 -2.010476 2.764605 0.374612 26 1 0 -2.966603 3.170238 0.016444 27 1 0 -2.003674 2.918165 1.456471 28 6 0 -0.883305 3.587789 -0.282635 29 1 0 -0.978955 3.514503 -1.371520 30 1 0 -1.044218 4.642598 -0.024925 31 6 0 1.362415 2.688030 -0.787476 32 1 0 0.996897 2.609837 -1.812663 33 6 0 0.510075 3.175777 0.127058 34 6 0 0.836470 3.366816 1.581644 35 1 0 0.235439 2.702768 2.213059 36 1 0 1.884108 3.174543 1.811588 37 1 0 0.608122 4.391552 1.895594 38 6 0 2.765821 2.200826 -0.591655 39 1 0 3.130394 2.412189 0.416907 40 7 0 -5.909516 -3.820600 -0.630140 41 1 0 -5.346365 -4.499049 -1.145352 42 1 0 -6.012166 -4.136685 0.335390 43 1 0 -6.831955 -3.753718 -1.062447 44 1 0 -5.420805 -2.853939 -0.649659 45 1 0 3.427336 2.737673 -1.282310 46 6 0 2.876297 0.686020 -0.855241 47 1 0 2.186507 0.164329 -0.184429 48 1 0 2.533311 0.485600 -1.880101 49 6 0 4.266041 0.124962 -0.689166 50 6 0 5.292840 0.620326 -1.667383 51 1 0 5.554788 1.665411 -1.470700 52 1 0 6.215988 0.040882 -1.652413 53 1 0 4.893750 0.581749 -2.686339 54 6 0 4.507775 -0.762140 0.289845 55 1 0 3.679074 -1.060928 0.928759 56 6 0 5.803961 -1.411423 0.609912 57 1 0 6.042483 -1.329702 1.670842 58 1 0 6.639936 -1.024262 0.032132 59 17 0 5.743313 -3.198795 0.279796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2663537 0.0877253 0.0720568 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0722537176 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000034 -0.000015 0.000073 Rot= 1.000000 -0.000005 0.000017 -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) = -1298.96088596 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12359886D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130402 0.000098631 0.000000994 2 6 -0.000022508 -0.000152500 0.000108147 3 6 -0.000041211 0.000091830 -0.000015635 4 6 0.000008302 0.000006264 0.000012250 5 6 -0.000013778 -0.000024141 0.000022366 6 6 0.000310680 -0.000059799 0.000014914 7 1 -0.000004039 -0.000010387 0.000054233 8 1 0.000003975 -0.000002313 -0.000010449 9 1 -0.000000862 -0.000013476 -0.000009666 10 1 0.000012842 -0.000011334 -0.000005017 11 1 0.000000708 0.000001046 -0.000008820 12 1 -0.000024625 -0.000022410 0.000018921 13 6 -0.000362160 0.000581571 0.000337517 14 1 0.000295713 -0.000125530 -0.000356778 15 1 -0.000108742 -0.000021507 0.000049751 16 1 0.000065739 -0.000392033 -0.000001499 17 6 -0.000031974 -0.000191541 -0.000209161 18 1 0.000083595 0.000298523 0.000029129 19 1 -0.000188043 -0.000031801 -0.000021607 20 1 0.000140560 -0.000096990 0.000156549 21 6 -0.000800912 0.000149558 0.000000221 22 1 0.000119846 -0.000185385 0.000143915 23 1 0.000041029 -0.000208046 -0.000015535 24 1 0.000663990 0.000333086 -0.000252756 25 6 -0.000014075 0.000010825 0.000015129 26 1 -0.000008631 -0.000000872 0.000009600 27 1 -0.000000823 -0.000007513 -0.000018127 28 6 0.000032255 0.000009414 -0.000041620 29 1 0.000010794 -0.000002009 0.000031267 30 1 -0.000004727 -0.000007323 -0.000003617 31 6 0.000034937 -0.000002865 -0.000055439 32 1 0.000034343 -0.000010927 0.000063707 33 6 -0.000003655 -0.000003710 0.000001981 34 6 -0.000013637 -0.000046906 0.000021617 35 1 -0.000010123 0.000021528 0.000019151 36 1 -0.000023392 0.000005118 0.000000061 37 1 0.000021783 0.000001327 -0.000029351 38 6 0.000008121 0.000007422 0.000032423 39 1 -0.000028409 0.000005927 -0.000063919 40 7 -0.000263646 -0.000678963 0.000038302 41 1 -0.000546678 0.000508487 0.000439317 42 1 0.000062258 0.000234893 -0.000880905 43 1 0.000690883 -0.000163985 0.000356167 44 1 0.000053292 0.000073363 0.000030065 45 1 -0.000022896 -0.000025567 0.000008369 46 6 -0.000005383 0.000047257 -0.000051286 47 1 0.000002172 0.000013793 0.000006082 48 1 0.000000611 -0.000003844 0.000030598 49 6 0.000010495 -0.000004972 -0.000016889 50 6 0.000107770 -0.000047173 0.000005527 51 1 0.000022028 0.000034299 -0.000019993 52 1 -0.000099610 0.000026563 0.000001571 53 1 -0.000016628 0.000028834 0.000000516 54 6 -0.000012685 -0.000007248 0.000007653 55 1 -0.000015010 -0.000004069 0.000012533 56 6 -0.000017476 -0.000014404 0.000003711 57 1 0.000017095 0.000011087 0.000050878 58 1 0.000014194 0.000023654 -0.000022303 59 17 -0.000033267 -0.000042752 -0.000024758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880905 RMS 0.000178792 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 = 0.14066 NET REACTION COORDINATE UP TO THIS POINT = 20.51382 # 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 -5.213562 -0.729958 -0.490838 2 6 0 -1.931156 1.311141 0.026485 3 6 0 -1.944471 0.246565 0.843545 4 6 0 -1.797804 -1.143459 0.273456 5 6 0 -3.101205 -1.980748 0.284789 6 6 0 -4.099358 -1.468230 -0.713923 7 1 0 -1.813231 1.111543 -1.039829 8 1 0 -1.425119 -1.089027 -0.754406 9 1 0 -1.047253 -1.698395 0.849260 10 1 0 -2.825648 -3.014319 0.033295 11 1 0 -3.513275 -2.001262 1.298099 12 1 0 -3.800958 -1.589754 -1.758084 13 6 0 -6.002817 -0.165863 -1.639330 14 1 0 -5.613705 -0.483293 -2.609589 15 1 0 -7.064651 -0.429268 -1.574202 16 1 0 -5.963434 0.927430 -1.607684 17 6 0 -5.722937 -0.357296 0.870826 18 1 0 -5.582604 0.718262 1.022600 19 1 0 -6.799855 -0.538855 0.956765 20 1 0 -5.210999 -0.867551 1.686522 21 6 0 -2.048252 0.315996 2.342062 22 1 0 -1.137490 -0.078352 2.808365 23 1 0 -2.201488 1.329072 2.712586 24 1 0 -2.874418 -0.294894 2.721444 25 6 0 -2.010937 2.766518 0.372590 26 1 0 -2.966319 3.172472 0.012643 27 1 0 -2.005427 2.921442 1.454252 28 6 0 -0.882062 3.588013 -0.284195 29 1 0 -0.976541 3.514042 -1.373078 30 1 0 -1.042227 4.643198 -0.027462 31 6 0 1.364516 2.689435 -0.787051 32 1 0 1.000933 2.613420 -1.813057 33 6 0 0.510535 3.175004 0.127200 34 6 0 0.834263 3.362958 1.582933 35 1 0 0.235559 2.693941 2.211721 36 1 0 1.882672 3.175155 1.813511 37 1 0 0.600629 4.385809 1.899666 38 6 0 2.767385 2.201587 -0.589815 39 1 0 3.129389 2.408879 0.420531 40 7 0 -5.903939 -3.823636 -0.630977 41 1 0 -5.340276 -4.500667 -1.144067 42 1 0 -6.007261 -4.139229 0.332706 43 1 0 -6.824769 -3.760176 -1.063287 44 1 0 -5.417006 -2.855817 -0.649991 45 1 0 3.430639 2.741141 -1.276748 46 6 0 2.878044 0.687730 -0.859261 47 1 0 2.185720 0.163672 -0.192732 48 1 0 2.538223 0.491609 -1.886105 49 6 0 4.267071 0.125419 -0.690576 50 6 0 5.296259 0.621181 -1.666100 51 1 0 5.552283 1.668608 -1.473259 52 1 0 6.221989 0.046199 -1.644047 53 1 0 4.901911 0.576085 -2.686861 54 6 0 4.505735 -0.763056 0.288105 55 1 0 3.674906 -1.062247 0.924226 56 6 0 5.800759 -1.413197 0.611435 57 1 0 6.035421 -1.333593 1.673517 58 1 0 6.638871 -1.024878 0.037325 59 17 0 5.741296 -3.200032 0.277696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2662326 0.0877446 0.0720636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0582731883 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000113 -0.000026 0.000094 Rot= 1.000000 -0.000006 0.000019 -0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088662 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12386170D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168310 -0.000146776 0.000020654 2 6 0.000031633 0.000157065 -0.000102835 3 6 -0.000003717 -0.000087065 0.000052801 4 6 -0.000002383 0.000017706 0.000029631 5 6 0.000032278 0.000008304 0.000017351 6 6 -0.000195080 0.000106835 -0.000021200 7 1 0.000004300 0.000010133 -0.000045545 8 1 -0.000002462 0.000004004 0.000003333 9 1 -0.000002809 0.000010171 -0.000012173 10 1 -0.000008910 0.000015613 -0.000003181 11 1 -0.000000142 -0.000001736 0.000013302 12 1 0.000014812 -0.000003051 0.000002827 13 6 0.000355948 -0.000610612 -0.000361573 14 1 -0.000260737 0.000102664 0.000349882 15 1 0.000019877 0.000012747 -0.000039441 16 1 -0.000044202 0.000480860 0.000008718 17 6 -0.000044682 0.000033035 0.000082443 18 1 -0.000017461 -0.000080349 0.000001513 19 1 0.000037769 0.000036784 0.000023644 20 1 -0.000036214 0.000025256 -0.000064562 21 6 0.000730792 -0.000044411 0.000104170 22 1 -0.000171890 0.000208428 -0.000173665 23 1 -0.000005602 0.000027239 -0.000013721 24 1 -0.000570501 -0.000278042 0.000184487 25 6 0.000001162 0.000017200 -0.000034076 26 1 0.000031640 -0.000016438 0.000014676 27 1 0.000003001 -0.000004462 -0.000012622 28 6 -0.000020923 -0.000005852 0.000017311 29 1 -0.000005014 -0.000005847 -0.000000950 30 1 -0.000000221 -0.000014697 0.000003123 31 6 -0.000024643 0.000020888 0.000026708 32 1 0.000004966 0.000002498 0.000054588 33 6 0.000000951 -0.000008033 -0.000003593 34 6 -0.000054491 -0.000037232 0.000052246 35 1 0.000070930 0.000113224 -0.000075401 36 1 -0.000084047 0.000001081 -0.000010106 37 1 0.000044972 -0.000101246 -0.000046294 38 6 0.000039480 -0.000013242 0.000027972 39 1 -0.000020307 -0.000013456 -0.000077512 40 7 0.000224982 0.000414313 -0.000000457 41 1 0.000372002 -0.000376139 -0.000324821 42 1 -0.000016717 -0.000182926 0.000649991 43 1 -0.000567653 0.000115352 -0.000309820 44 1 -0.000005111 0.000042299 -0.000038853 45 1 -0.000035733 -0.000044844 0.000024803 46 6 -0.000018996 0.000002118 -0.000046694 47 1 0.000051556 0.000050976 -0.000033029 48 1 0.000028102 0.000007532 0.000096577 49 6 0.000004318 -0.000021282 0.000018673 50 6 0.000054576 0.000030226 -0.000032471 51 1 0.000002663 -0.000081583 -0.000011292 52 1 -0.000079390 0.000026285 -0.000026505 53 1 0.000032383 0.000017818 0.000110100 54 6 -0.000038229 0.000039031 -0.000035218 55 1 0.000038428 0.000014775 -0.000018440 56 6 0.000006658 0.000016969 0.000026209 57 1 0.000008367 0.000010577 -0.000039774 58 1 -0.000040506 -0.000015382 0.000024249 59 17 -0.000038078 -0.000005304 -0.000026155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730792 RMS 0.000149815 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 = 0.13178 NET REACTION COORDINATE UP TO THIS POINT = 20.64559 # 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 -5.213503 -0.730452 -0.490179 2 6 0 -1.930085 1.311909 0.026844 3 6 0 -1.945374 0.248136 0.845313 4 6 0 -1.797709 -1.142331 0.276872 5 6 0 -3.101140 -1.979471 0.287339 6 6 0 -4.098260 -1.466894 -0.712422 7 1 0 -1.809564 1.111026 -1.039051 8 1 0 -1.423378 -1.088945 -0.750431 9 1 0 -1.048036 -1.696484 0.854545 10 1 0 -2.825390 -3.013100 0.036454 11 1 0 -3.513996 -1.999524 1.300407 12 1 0 -3.797449 -1.586642 -1.756110 13 6 0 -6.001185 -0.166503 -1.639699 14 1 0 -5.611515 -0.482280 -2.609169 15 1 0 -7.062940 -0.431755 -1.576970 16 1 0 -5.965168 0.928312 -1.606712 17 6 0 -5.726788 -0.360234 0.870966 18 1 0 -5.587962 0.715005 1.024856 19 1 0 -6.803699 -0.542819 0.954082 20 1 0 -5.216541 -0.871332 1.687002 21 6 0 -2.052370 0.318656 2.343883 22 1 0 -1.143736 -0.075263 2.812237 23 1 0 -2.204826 1.332780 2.712131 24 1 0 -2.883726 -0.289257 2.721950 25 6 0 -2.010973 2.767692 0.370651 26 1 0 -2.965738 3.172838 0.008375 27 1 0 -2.007461 2.924388 1.452041 28 6 0 -0.881201 3.588057 -0.285612 29 1 0 -0.974862 3.513629 -1.374519 30 1 0 -1.040580 4.643494 -0.029526 31 6 0 1.365782 2.690034 -0.787238 32 1 0 1.003438 2.615870 -1.813652 33 6 0 0.510711 3.173905 0.126788 34 6 0 0.832556 3.359193 1.583125 35 1 0 0.229297 2.693047 2.210092 36 1 0 1.879271 3.165862 1.815897 37 1 0 0.603487 4.382755 1.899996 38 6 0 2.768474 2.202041 -0.589583 39 1 0 3.129089 2.406828 0.421593 40 7 0 -5.898294 -3.825139 -0.631528 41 1 0 -5.339978 -4.497139 -1.160103 42 1 0 -5.984376 -4.148832 0.333082 43 1 0 -6.827656 -3.760025 -1.049116 44 1 0 -5.413733 -2.855749 -0.651203 45 1 0 3.432434 2.743484 -1.274171 46 6 0 2.879849 0.689137 -0.862954 47 1 0 2.185646 0.163434 -0.199864 48 1 0 2.543127 0.495856 -1.891206 49 6 0 4.268186 0.126179 -0.691630 50 6 0 5.300207 0.622334 -1.663997 51 1 0 5.556938 1.669074 -1.469470 52 1 0 6.225181 0.046413 -1.640409 53 1 0 4.908467 0.578700 -2.685551 54 6 0 4.503898 -0.763517 0.286648 55 1 0 3.671157 -1.063341 0.919934 56 6 0 5.797785 -1.414410 0.612946 57 1 0 6.028868 -1.336806 1.675973 58 1 0 6.637797 -1.024989 0.042403 59 17 0 5.739235 -3.200653 0.275628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661947 0.0877606 0.0720753 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0703733125 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000046 -0.000002 0.000076 Rot= 1.000000 -0.000009 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) = -1298.96088753 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12531377D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154845 0.000039579 -0.000006335 2 6 -0.000014881 -0.000071237 0.000045914 3 6 0.000013202 0.000062026 -0.000000670 4 6 0.000024901 -0.000004835 0.000052068 5 6 0.000014303 0.000023300 0.000051939 6 6 0.000120964 -0.000044838 0.000062477 7 1 -0.000012083 -0.000002947 0.000034862 8 1 -0.000010575 -0.000008639 -0.000010827 9 1 0.000002412 -0.000020689 -0.000021666 10 1 -0.000006847 -0.000022200 -0.000017472 11 1 0.000003050 -0.000004232 -0.000035323 12 1 -0.000033793 0.000012205 0.000008620 13 6 -0.000290856 0.000459269 0.000169540 14 1 0.000121974 -0.000016136 -0.000164746 15 1 0.000122303 0.000020029 0.000033887 16 1 0.000043144 -0.000454047 -0.000034928 17 6 0.000015312 -0.000080556 -0.000085672 18 1 0.000022969 0.000050825 0.000000076 19 1 0.000016086 0.000006303 -0.000011204 20 1 0.000018679 -0.000021797 0.000015551 21 6 -0.000736578 0.000054550 -0.000076974 22 1 0.000194385 -0.000208301 0.000148707 23 1 0.000015665 0.000014851 0.000003661 24 1 0.000497414 0.000204130 -0.000142645 25 6 0.000002237 0.000003884 -0.000020315 26 1 -0.000010434 -0.000008844 0.000006873 27 1 0.000005871 -0.000014970 0.000008969 28 6 0.000022436 0.000012322 -0.000010270 29 1 -0.000015867 0.000006330 -0.000011212 30 1 -0.000007715 0.000002839 0.000013922 31 6 0.000014943 0.000009415 0.000005613 32 1 -0.000036509 0.000002324 -0.000050537 33 6 0.000009909 0.000000360 0.000022718 34 6 -0.000028243 -0.000046704 -0.000027003 35 1 -0.000029029 -0.000003509 0.000018444 36 1 0.000051435 -0.000009441 -0.000011907 37 1 0.000006434 0.000071549 0.000010292 38 6 0.000009436 0.000013257 0.000015221 39 1 0.000017919 -0.000002751 0.000025543 40 7 -0.000181111 -0.000491162 0.000039184 41 1 -0.000496478 0.000455771 0.000397039 42 1 0.000031035 0.000258362 -0.000860048 43 1 0.000738673 -0.000110943 0.000364024 44 1 -0.000088971 -0.000123305 0.000050189 45 1 0.000008915 0.000007393 -0.000020596 46 6 0.000008517 -0.000024095 -0.000036692 47 1 0.000004385 0.000004277 0.000002879 48 1 -0.000017754 -0.000006786 0.000023728 49 6 0.000059619 -0.000039623 0.000033791 50 6 0.000027911 -0.000041066 0.000078179 51 1 0.000003038 0.000046955 0.000026048 52 1 -0.000009908 -0.000019326 -0.000014616 53 1 -0.000036892 0.000016941 -0.000039311 54 6 -0.000027991 0.000019086 -0.000033512 55 1 0.000031362 0.000017940 -0.000002195 56 6 -0.000009944 0.000014930 0.000037045 57 1 0.000013907 0.000003940 -0.000049810 58 1 -0.000026966 -0.000022592 0.000011999 59 17 -0.000030473 0.000010630 -0.000022517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860048 RMS 0.000152471 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 = 0.13568 NET REACTION COORDINATE UP TO THIS POINT = 20.78127 # 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 -5.214396 -0.731676 -0.490229 2 6 0 -1.929449 1.312205 0.026509 3 6 0 -1.945988 0.249283 0.845952 4 6 0 -1.797461 -1.141839 0.279134 5 6 0 -3.100878 -1.978835 0.289002 6 6 0 -4.097542 -1.466883 -0.711404 7 1 0 -1.806924 1.110446 -1.038996 8 1 0 -1.422253 -1.089435 -0.747933 9 1 0 -1.048406 -1.695698 0.857901 10 1 0 -2.825097 -3.012515 0.038443 11 1 0 -3.514600 -1.998735 1.301698 12 1 0 -3.796461 -1.586500 -1.755006 13 6 0 -6.002004 -0.167756 -1.639960 14 1 0 -5.610527 -0.483609 -2.609654 15 1 0 -7.063432 -0.432861 -1.577340 16 1 0 -5.963970 0.925208 -1.607310 17 6 0 -5.728133 -0.362139 0.870637 18 1 0 -5.590958 0.713260 1.024530 19 1 0 -6.804593 -0.546427 0.953405 20 1 0 -5.217604 -0.872513 1.686895 21 6 0 -2.056224 0.321772 2.344133 22 1 0 -1.147592 -0.072869 2.815228 23 1 0 -2.209746 1.336039 2.711583 24 1 0 -2.884176 -0.287321 2.722039 25 6 0 -2.011206 2.768221 0.369224 26 1 0 -2.965380 3.172877 0.004723 27 1 0 -2.010317 2.925361 1.450565 28 6 0 -0.880452 3.589171 -0.284935 29 1 0 -0.973825 3.517002 -1.374059 30 1 0 -1.039702 4.644187 -0.026823 31 6 0 1.366119 2.690171 -0.787471 32 1 0 1.003292 2.616552 -1.813944 33 6 0 0.511367 3.173840 0.127081 34 6 0 0.834116 3.359615 1.583148 35 1 0 0.211276 2.713372 2.212434 36 1 0 1.875052 3.139808 1.820223 37 1 0 0.631245 4.391368 1.893178 38 6 0 2.768974 2.202022 -0.590365 39 1 0 3.130432 2.407154 0.420646 40 7 0 -5.896008 -3.826743 -0.632592 41 1 0 -5.343684 -4.496450 -1.168568 42 1 0 -5.976233 -4.155272 0.329525 43 1 0 -6.827129 -3.757816 -1.042619 44 1 0 -5.411108 -2.857962 -0.650288 45 1 0 3.432815 2.743239 -1.275507 46 6 0 2.879894 0.688905 -0.863231 47 1 0 2.185507 0.163506 -0.199877 48 1 0 2.543070 0.495278 -1.891529 49 6 0 4.268094 0.125884 -0.691639 50 6 0 5.301541 0.623997 -1.661791 51 1 0 5.574458 1.663656 -1.450586 52 1 0 6.218144 0.034383 -1.652861 53 1 0 4.903992 0.603569 -2.681934 54 6 0 4.503407 -0.764374 0.286152 55 1 0 3.670680 -1.064745 0.919181 56 6 0 5.797468 -1.415029 0.611896 57 1 0 6.029406 -1.337291 1.674671 58 1 0 6.637030 -1.025601 0.040693 59 17 0 5.738563 -3.201192 0.274557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661116 0.0877613 0.0720678 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0027176586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000060 0.000025 0.000042 Rot= 1.000000 -0.000013 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) = -1298.96088885 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12467801D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408968 -0.000250995 -0.000005062 2 6 0.000041936 0.000011204 -0.000023338 3 6 -0.000067243 0.000016016 0.000048726 4 6 0.000006106 0.000045954 0.000036344 5 6 -0.000034799 0.000005913 0.000048914 6 6 -0.000418391 0.000221864 -0.000032437 7 1 -0.000003173 0.000003496 0.000041073 8 1 -0.000002931 0.000005033 0.000015533 9 1 0.000007151 0.000016020 -0.000003177 10 1 0.000014342 -0.000044264 -0.000006682 11 1 0.000023733 -0.000002358 -0.000014243 12 1 0.000026174 -0.000000223 0.000001291 13 6 0.000417255 -0.000801459 -0.000314897 14 1 -0.000215482 0.000056323 0.000296444 15 1 -0.000057048 0.000017653 -0.000035906 16 1 -0.000070393 0.000710201 0.000029492 17 6 -0.000033220 -0.000066201 -0.000012791 18 1 0.000017153 0.000086692 0.000012120 19 1 -0.000124026 0.000022108 0.000028931 20 1 0.000052410 -0.000028179 0.000019848 21 6 0.001069579 0.000000476 0.000078998 22 1 -0.000336359 0.000346949 -0.000294904 23 1 0.000013578 -0.000055932 0.000000223 24 1 -0.000692918 -0.000312095 0.000128997 25 6 -0.000026600 0.000021402 -0.000026723 26 1 0.000016447 -0.000003073 0.000015059 27 1 0.000003964 -0.000009930 -0.000021508 28 6 0.000007813 0.000025783 0.000012087 29 1 0.000011980 -0.000004724 0.000019845 30 1 -0.000001154 -0.000019320 -0.000007237 31 6 -0.000018583 0.000006088 0.000000613 32 1 0.000019557 -0.000001207 0.000059632 33 6 0.000020746 -0.000006808 0.000025967 34 6 0.000022393 -0.000022121 0.000179231 35 1 0.000177023 0.000176742 -0.000125816 36 1 -0.000234560 0.000087610 -0.000054771 37 1 0.000028508 -0.000236834 -0.000067333 38 6 0.000038146 0.000000435 0.000020937 39 1 -0.000032689 -0.000007938 -0.000100574 40 7 0.000121596 0.000025025 -0.000137581 41 1 0.000018045 0.000017917 0.000019954 42 1 0.000008877 -0.000081418 0.000188787 43 1 -0.000213955 -0.000019130 -0.000079103 44 1 0.000049602 0.000051372 -0.000027932 45 1 -0.000036190 -0.000051254 0.000034960 46 6 -0.000057286 -0.000008161 -0.000023487 47 1 0.000051925 0.000058250 -0.000041923 48 1 0.000019947 0.000006816 0.000099325 49 6 0.000009222 0.000001471 -0.000011255 50 6 -0.000026468 0.000086075 0.000033306 51 1 -0.000039102 -0.000058158 -0.000022703 52 1 0.000024205 -0.000012713 -0.000013688 53 1 0.000010494 -0.000009549 0.000083933 54 6 -0.000030656 0.000001588 -0.000031634 55 1 0.000023696 0.000008670 -0.000021326 56 6 0.000013006 0.000002819 -0.000012590 57 1 0.000012240 0.000004199 -0.000008977 58 1 -0.000018015 -0.000006411 0.000007331 59 17 -0.000016576 -0.000027708 -0.000008302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069579 RMS 0.000161252 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 = 0.14109 NET REACTION COORDINATE UP TO THIS POINT = 20.92236 # 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 -5.215217 -0.733792 -0.490528 2 6 0 -1.929867 1.314290 0.027213 3 6 0 -1.946940 0.250505 0.845477 4 6 0 -1.798475 -1.140049 0.277370 5 6 0 -3.101019 -1.978722 0.287980 6 6 0 -4.098546 -1.467828 -0.712232 7 1 0 -1.808214 1.113505 -1.038431 8 1 0 -1.424506 -1.086517 -0.750051 9 1 0 -1.048051 -1.693447 0.854793 10 1 0 -2.823986 -3.012137 0.037366 11 1 0 -3.514111 -1.999075 1.300827 12 1 0 -3.796932 -1.586935 -1.755748 13 6 0 -6.003122 -0.171534 -1.640599 14 1 0 -5.612718 -0.488024 -2.609903 15 1 0 -7.064803 -0.437444 -1.577853 16 1 0 -5.967913 0.923330 -1.608409 17 6 0 -5.730402 -0.365022 0.870265 18 1 0 -5.596480 0.711270 1.023513 19 1 0 -6.806778 -0.552345 0.953395 20 1 0 -5.217700 -0.873426 1.686702 21 6 0 -2.054873 0.321146 2.343681 22 1 0 -1.145373 -0.069531 2.811877 23 1 0 -2.210532 1.334603 2.712084 24 1 0 -2.884680 -0.289231 2.720838 25 6 0 -2.010078 2.770046 0.371426 26 1 0 -2.964310 3.175910 0.008616 27 1 0 -2.007710 2.925896 1.452872 28 6 0 -0.879388 3.590825 -0.283081 29 1 0 -0.973273 3.518889 -1.372104 30 1 0 -1.038293 4.645820 -0.024771 31 6 0 1.365763 2.689894 -0.787410 32 1 0 1.000862 2.613848 -1.812801 33 6 0 0.512761 3.175446 0.127759 34 6 0 0.838634 3.365659 1.582248 35 1 0 0.213600 2.726861 2.215827 36 1 0 1.878558 3.141650 1.818340 37 1 0 0.642117 4.399710 1.887157 38 6 0 2.769013 2.202392 -0.592516 39 1 0 3.133874 2.412682 0.415874 40 7 0 -5.896035 -3.828153 -0.633764 41 1 0 -5.344398 -4.497692 -1.170585 42 1 0 -5.974456 -4.157473 0.328735 43 1 0 -6.828363 -3.759818 -1.042531 44 1 0 -5.410730 -2.859182 -0.651742 45 1 0 3.430623 2.739650 -1.282548 46 6 0 2.878634 0.688288 -0.858315 47 1 0 2.187048 0.166406 -0.189691 48 1 0 2.537599 0.489642 -1.883977 49 6 0 4.267290 0.125758 -0.690151 50 6 0 5.298970 0.625627 -1.661419 51 1 0 5.585514 1.659468 -1.438070 52 1 0 6.208791 0.024850 -1.667481 53 1 0 4.893357 0.623672 -2.678849 54 6 0 4.504956 -0.765396 0.286223 55 1 0 3.674028 -1.066439 0.921236 56 6 0 5.800116 -1.415856 0.607847 57 1 0 6.037394 -1.335213 1.669115 58 1 0 6.637019 -1.028555 0.031505 59 17 0 5.738146 -3.202746 0.275741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2658894 0.0877527 0.0720404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.8222147757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000021 0.000079 -0.000106 Rot= 1.000000 -0.000018 -0.000014 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088934 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12426829D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330181 0.000118721 0.000024850 2 6 -0.000005920 0.000035809 -0.000003169 3 6 0.000056381 0.000028014 -0.000089589 4 6 -0.000016658 -0.000022469 -0.000001647 5 6 0.000089135 0.000014271 -0.000018839 6 6 0.000326853 -0.000166997 0.000093926 7 1 -0.000006247 -0.000010200 -0.000060173 8 1 0.000006026 -0.000003927 -0.000015190 9 1 -0.000002092 -0.000014120 -0.000000750 10 1 -0.000004517 0.000011822 0.000001072 11 1 -0.000014731 -0.000002250 0.000027227 12 1 -0.000026694 0.000014870 0.000001053 13 6 -0.000305952 0.000421046 -0.000005059 14 1 0.000025157 0.000070068 0.000010352 15 1 0.000181101 0.000020662 0.000016173 16 1 0.000044015 -0.000450289 -0.000062386 17 6 -0.000011886 0.000054746 0.000043657 18 1 -0.000004548 -0.000164562 -0.000021676 19 1 0.000185781 0.000028979 -0.000017506 20 1 -0.000076262 0.000048724 -0.000071170 21 6 -0.000954921 0.000105423 -0.000136734 22 1 0.000425027 -0.000373575 0.000340286 23 1 -0.000011059 0.000098408 -0.000011704 24 1 0.000489051 0.000160622 -0.000045821 25 6 0.000033524 -0.000010113 -0.000008275 26 1 -0.000013833 0.000001130 -0.000009416 27 1 -0.000002999 0.000006708 0.000038915 28 6 -0.000017701 -0.000005148 0.000024186 29 1 -0.000017895 -0.000008568 -0.000025615 30 1 -0.000001713 -0.000007975 -0.000001331 31 6 -0.000040813 0.000009089 0.000024760 32 1 -0.000029525 0.000002746 -0.000040280 33 6 -0.000011622 0.000012174 -0.000118510 34 6 0.000147919 0.000098864 -0.000027507 35 1 -0.000047188 -0.000108005 0.000053519 36 1 -0.000033280 0.000010553 0.000020786 37 1 -0.000017999 0.000047400 0.000043814 38 6 -0.000030699 -0.000007490 -0.000034943 39 1 0.000041620 0.000017159 0.000106900 40 7 -0.000190230 -0.000041375 0.000068335 41 1 0.000036848 -0.000001233 -0.000028697 42 1 0.000004193 0.000085125 -0.000176554 43 1 0.000230879 0.000010900 0.000127858 44 1 -0.000100564 -0.000059711 -0.000014814 45 1 0.000043853 0.000058401 -0.000052115 46 6 0.000027638 -0.000021507 0.000068088 47 1 -0.000044430 -0.000047030 0.000047919 48 1 -0.000030732 -0.000012657 -0.000086278 49 6 0.000005714 -0.000024499 0.000052656 50 6 0.000070357 0.000125969 -0.000127491 51 1 -0.000081010 -0.000279682 -0.000074862 52 1 -0.000135341 0.000157727 -0.000006888 53 1 0.000124604 -0.000012167 0.000246384 54 6 -0.000001054 0.000022598 -0.000042982 55 1 0.000012901 0.000008515 -0.000015644 56 6 -0.000040638 -0.000018381 -0.000064588 57 1 0.000011303 0.000003432 0.000077942 58 1 0.000043752 0.000028331 -0.000034654 59 17 -0.000002695 -0.000065076 -0.000007801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954921 RMS 0.000132685 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 = 0.13675 NET REACTION COORDINATE UP TO THIS POINT = 21.05912 # 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 -5.217264 -0.735816 -0.490881 2 6 0 -1.928387 1.316211 0.027719 3 6 0 -1.946320 0.251662 0.845137 4 6 0 -1.797747 -1.138420 0.275842 5 6 0 -3.099736 -1.977622 0.287018 6 6 0 -4.098297 -1.467758 -0.712538 7 1 0 -1.806334 1.116582 -1.038268 8 1 0 -1.424815 -1.083743 -0.751937 9 1 0 -1.046480 -1.692058 0.851921 10 1 0 -2.822380 -3.010724 0.035923 11 1 0 -3.512416 -1.998543 1.300033 12 1 0 -3.797736 -1.586881 -1.756341 13 6 0 -6.007462 -0.174543 -1.640209 14 1 0 -5.618427 -0.491040 -2.609856 15 1 0 -7.068281 -0.441019 -1.574862 16 1 0 -5.971457 0.919027 -1.609715 17 6 0 -5.730413 -0.366787 0.870316 18 1 0 -5.594786 0.708711 1.023775 19 1 0 -6.806222 -0.552910 0.954655 20 1 0 -5.217992 -0.876088 1.685884 21 6 0 -2.056945 0.321448 2.343606 22 1 0 -1.147713 -0.072904 2.814720 23 1 0 -2.212104 1.334873 2.712386 24 1 0 -2.884465 -0.289611 2.720274 25 6 0 -2.008311 2.771547 0.373641 26 1 0 -2.963431 3.177580 0.013367 27 1 0 -2.003499 2.926437 1.455274 28 6 0 -0.879233 3.592983 -0.282534 29 1 0 -0.974400 3.520217 -1.371415 30 1 0 -1.038753 4.647939 -0.024670 31 6 0 1.364925 2.689911 -0.787621 32 1 0 0.998192 2.610474 -1.812080 33 6 0 0.513646 3.179110 0.127116 34 6 0 0.841860 3.373221 1.580716 35 1 0 0.223700 2.729669 2.216159 36 1 0 1.883843 3.157586 1.814443 37 1 0 0.638192 4.405631 1.885765 38 6 0 2.768413 2.202603 -0.593351 39 1 0 3.135723 2.417773 0.413236 40 7 0 -5.895100 -3.831218 -0.636558 41 1 0 -5.340138 -4.499679 -1.171819 42 1 0 -5.977481 -4.161067 0.325253 43 1 0 -6.825339 -3.762768 -1.049005 44 1 0 -5.411447 -2.861751 -0.652381 45 1 0 3.428521 2.736272 -1.287701 46 6 0 2.877014 0.687141 -0.851911 47 1 0 2.188304 0.168439 -0.177780 48 1 0 2.531508 0.483486 -1.875175 49 6 0 4.266433 0.125244 -0.687512 50 6 0 5.294897 0.626017 -1.661631 51 1 0 5.579454 1.660068 -1.440230 52 1 0 6.205941 0.027946 -1.669676 53 1 0 4.887068 0.622143 -2.677506 54 6 0 4.507209 -0.766507 0.287474 55 1 0 3.678440 -1.067774 0.925126 56 6 0 5.803270 -1.417558 0.604382 57 1 0 6.045708 -1.335268 1.664462 58 1 0 6.637848 -1.032205 0.023308 59 17 0 5.737989 -3.205080 0.275922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2655848 0.0877503 0.0720109 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5673614947 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000004 0.000018 -0.000056 Rot= 1.000000 -0.000007 -0.000011 -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) = -1298.96089066 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12243324D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507127 -0.000213119 -0.000041330 2 6 0.000006406 -0.000067687 0.000066191 3 6 -0.000065808 0.000025650 0.000086698 4 6 0.000005670 0.000040416 -0.000012957 5 6 -0.000022343 0.000030006 0.000008610 6 6 -0.000516610 0.000220977 -0.000068863 7 1 0.000004655 -0.000010638 0.000067712 8 1 0.000006011 -0.000007308 0.000011167 9 1 0.000006800 0.000003272 0.000022362 10 1 0.000021514 -0.000057536 0.000001894 11 1 0.000004407 0.000000516 0.000019269 12 1 0.000031377 -0.000001914 -0.000010588 13 6 0.000197264 -0.000379002 0.000091555 14 1 0.000040980 -0.000100472 -0.000100814 15 1 -0.000142045 0.000006977 -0.000032052 16 1 -0.000034553 0.000402466 0.000077055 17 6 0.000047393 -0.000113426 -0.000053560 18 1 0.000022439 0.000190854 0.000025661 19 1 -0.000250477 -0.000002436 0.000009702 20 1 0.000090984 -0.000059006 0.000098523 21 6 0.001108756 -0.000233064 0.000117814 22 1 -0.000537176 0.000440080 -0.000423891 23 1 0.000016883 -0.000005693 0.000049203 24 1 -0.000521470 -0.000173801 0.000051671 25 6 0.000001650 0.000009014 0.000013317 26 1 -0.000019935 0.000005218 -0.000015412 27 1 -0.000002028 -0.000008087 0.000004123 28 6 -0.000003073 0.000016911 -0.000016191 29 1 -0.000005841 -0.000001703 -0.000018546 30 1 -0.000002035 0.000016829 -0.000006123 31 6 0.000012370 0.000001703 -0.000003110 32 1 -0.000010918 -0.000006229 -0.000063022 33 6 0.000016877 0.000014874 0.000013882 34 6 0.000023778 0.000020600 -0.000110807 35 1 -0.000101099 -0.000116249 0.000097338 36 1 0.000130764 -0.000043715 0.000015293 37 1 -0.000061443 0.000151759 0.000036758 38 6 -0.000017697 0.000017554 -0.000018034 39 1 0.000013711 0.000015645 0.000047085 40 7 0.000175299 -0.000052387 -0.000060718 41 1 -0.000132767 0.000132474 0.000105464 42 1 0.000033259 0.000031108 -0.000050531 43 1 -0.000102058 -0.000077546 -0.000045782 44 1 0.000045893 -0.000003680 0.000022810 45 1 0.000016992 0.000027788 -0.000011952 46 6 0.000005412 0.000004902 0.000058213 47 1 -0.000020768 -0.000033469 0.000018248 48 1 -0.000013203 -0.000009921 -0.000064667 49 6 0.000008347 -0.000024859 0.000030499 50 6 -0.000103041 -0.000074213 0.000050484 51 1 0.000033651 0.000149366 0.000030971 52 1 0.000082157 -0.000065370 0.000050249 53 1 -0.000043591 -0.000005283 -0.000143656 54 6 0.000023150 -0.000010289 0.000004578 55 1 -0.000011399 0.000004288 0.000000683 56 6 -0.000003655 -0.000023048 -0.000026990 57 1 -0.000012074 0.000002972 0.000016706 58 1 0.000023327 0.000020163 -0.000011670 59 17 -0.000008195 -0.000023229 -0.000010521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108756 RMS 0.000146147 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 = 0.13633 NET REACTION COORDINATE UP TO THIS POINT = 21.19545 # 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 -5.216578 -0.736484 -0.490262 2 6 0 -1.928679 1.317267 0.029002 3 6 0 -1.947244 0.252139 0.845652 4 6 0 -1.798473 -1.137518 0.275423 5 6 0 -3.100005 -1.977733 0.286422 6 6 0 -4.099204 -1.468301 -0.713151 7 1 0 -1.806886 1.118142 -1.037018 8 1 0 -1.425491 -1.082182 -0.752313 9 1 0 -1.046769 -1.690855 0.851348 10 1 0 -2.821501 -3.010757 0.035544 11 1 0 -3.512451 -1.998857 1.299558 12 1 0 -3.797729 -1.586399 -1.756869 13 6 0 -6.006959 -0.176146 -1.639598 14 1 0 -5.616032 -0.492152 -2.609367 15 1 0 -7.068310 -0.444426 -1.576019 16 1 0 -5.974068 0.918845 -1.607099 17 6 0 -5.731157 -0.368228 0.870980 18 1 0 -5.595589 0.707768 1.025120 19 1 0 -6.807938 -0.554038 0.954115 20 1 0 -5.218957 -0.877975 1.686960 21 6 0 -2.054937 0.320934 2.343953 22 1 0 -1.146024 -0.069835 2.810255 23 1 0 -2.209104 1.334613 2.713195 24 1 0 -2.886582 -0.288326 2.720797 25 6 0 -2.007231 2.772650 0.375511 26 1 0 -2.963202 3.179227 0.018031 27 1 0 -1.999119 2.927101 1.457225 28 6 0 -0.879352 3.593802 -0.283169 29 1 0 -0.975505 3.519383 -1.371892 30 1 0 -1.039056 4.649153 -0.026758 31 6 0 1.364748 2.690376 -0.788107 32 1 0 0.997606 2.609282 -1.812456 33 6 0 0.513973 3.181160 0.126350 34 6 0 0.842614 3.376678 1.579808 35 1 0 0.242288 2.715265 2.214670 36 1 0 1.890889 3.185188 1.808650 37 1 0 0.615213 4.402817 1.890211 38 6 0 2.768140 2.202976 -0.593463 39 1 0 3.136214 2.420799 0.412298 40 7 0 -5.893684 -3.831005 -0.639893 41 1 0 -5.330823 -4.502157 -1.161986 42 1 0 -5.988466 -4.154686 0.322366 43 1 0 -6.818188 -3.768857 -1.065737 44 1 0 -5.410737 -2.861199 -0.654969 45 1 0 3.427738 2.734446 -1.289907 46 6 0 2.875999 0.686665 -0.847893 47 1 0 2.189381 0.169965 -0.170066 48 1 0 2.527229 0.479870 -1.869417 49 6 0 4.265851 0.124759 -0.686110 50 6 0 5.291568 0.624121 -1.663641 51 1 0 5.562857 1.664728 -1.455769 52 1 0 6.209822 0.037252 -1.660066 53 1 0 4.887202 0.601295 -2.680956 54 6 0 4.508780 -0.766391 0.288885 55 1 0 3.681628 -1.066498 0.929168 56 6 0 5.805173 -1.418339 0.602765 57 1 0 6.050925 -1.335238 1.661929 58 1 0 6.638434 -1.034565 0.018827 59 17 0 5.737528 -3.205993 0.276088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2654463 0.0877599 0.0720076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5279828492 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000017 0.000017 -0.000073 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) = -1298.96088374 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12308058D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788071 0.000292880 0.000083915 2 6 -0.000010840 -0.000028379 0.000033750 3 6 0.000083240 0.000140227 -0.000241687 4 6 -0.000022430 -0.000025526 -0.000004928 5 6 0.000071672 -0.000019899 -0.000034425 6 6 0.000833212 -0.000353733 0.000157900 7 1 -0.000028096 -0.000017786 -0.000007093 8 1 -0.000013058 -0.000010951 0.000010270 9 1 -0.000029313 -0.000010861 -0.000016210 10 1 -0.000042083 0.000043718 0.000003473 11 1 -0.000008923 -0.000013269 -0.000010665 12 1 -0.000070222 -0.000006956 0.000015570 13 6 -0.000294626 0.000376310 -0.000207094 14 1 -0.000131360 0.000210181 0.000243591 15 1 0.000381673 0.000050551 0.000006207 16 1 0.000025767 -0.000491240 -0.000131139 17 6 -0.000071599 0.000042592 0.000062391 18 1 -0.000007708 -0.000179837 -0.000030159 19 1 0.000302075 0.000025662 -0.000024658 20 1 -0.000096137 0.000055948 -0.000088353 21 6 -0.001888060 0.000510019 -0.000347092 22 1 0.000976525 -0.000799790 0.000779407 23 1 -0.000023814 -0.000056400 -0.000075335 24 1 0.000920156 0.000323995 -0.000154275 25 6 0.000030120 -0.000005580 0.000053351 26 1 -0.000002946 -0.000012273 -0.000014202 27 1 -0.000020400 0.000003456 0.000001323 28 6 -0.000012791 -0.000002947 0.000009395 29 1 0.000005004 -0.000018052 0.000005713 30 1 -0.000000453 -0.000037017 -0.000004413 31 6 -0.000047458 0.000021799 -0.000008501 32 1 0.000012104 0.000006421 0.000048781 33 6 0.000009918 0.000020018 -0.000108514 34 6 0.000123213 0.000055559 0.000039634 35 1 0.000001843 0.000014971 0.000001397 36 1 -0.000182008 -0.000016029 -0.000016818 37 1 0.000026760 -0.000069036 -0.000010895 38 6 -0.000021410 0.000006203 -0.000036829 39 1 0.000012716 -0.000000614 0.000041098 40 7 -0.000033955 0.000042085 -0.000022830 41 1 0.000301988 -0.000216844 -0.000247754 42 1 -0.000053154 -0.000054996 0.000367581 43 1 -0.000183226 0.000144911 -0.000053826 44 1 -0.000035211 0.000062155 -0.000061751 45 1 0.000017675 0.000032649 -0.000017729 46 6 0.000016657 0.000006276 0.000104981 47 1 -0.000027000 -0.000029339 -0.000005562 48 1 -0.000000324 0.000010108 -0.000078438 49 6 -0.000005827 0.000059675 -0.000005614 50 6 -0.000096837 0.000020767 -0.000015495 51 1 0.000008769 -0.000014091 0.000016336 52 1 0.000074587 -0.000053131 -0.000021580 53 1 -0.000005594 -0.000002831 -0.000013971 54 6 0.000061638 -0.000000110 0.000039844 55 1 -0.000023657 -0.000002687 -0.000008672 56 6 0.000008829 -0.000014761 -0.000068562 57 1 -0.000021539 0.000002705 0.000078178 58 1 0.000026353 0.000037032 0.000001536 59 17 -0.000032360 -0.000053906 -0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888060 RMS 0.000241443 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 = 0.14231 NET REACTION COORDINATE UP TO THIS POINT = 21.33776 # 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 -5.217343 -0.735717 -0.490609 2 6 0 -1.929286 1.316842 0.029209 3 6 0 -1.945447 0.251886 0.845425 4 6 0 -1.797540 -1.137943 0.275182 5 6 0 -3.099266 -1.977575 0.286435 6 6 0 -4.097830 -1.467392 -0.712724 7 1 0 -1.809995 1.117779 -1.036921 8 1 0 -1.425183 -1.082766 -0.752729 9 1 0 -1.045961 -1.691864 0.850529 10 1 0 -2.821779 -3.010466 0.034704 11 1 0 -3.511691 -1.999261 1.299494 12 1 0 -3.797795 -1.586392 -1.756690 13 6 0 -6.007202 -0.173933 -1.639591 14 1 0 -5.619489 -0.489614 -2.609466 15 1 0 -7.067566 -0.440154 -1.573931 16 1 0 -5.971810 0.919828 -1.608735 17 6 0 -5.730417 -0.367286 0.870894 18 1 0 -5.591104 0.707694 1.026229 19 1 0 -6.807004 -0.549866 0.954071 20 1 0 -5.220058 -0.879497 1.686082 21 6 0 -2.054651 0.320568 2.343739 22 1 0 -1.146338 -0.079496 2.815402 23 1 0 -2.206522 1.333409 2.714546 24 1 0 -2.882827 -0.288959 2.719541 25 6 0 -2.007456 2.771996 0.376358 26 1 0 -2.963870 3.178650 0.020141 27 1 0 -1.997683 2.926362 1.458066 28 6 0 -0.880170 3.592409 -0.284104 29 1 0 -0.976564 3.515547 -1.372615 30 1 0 -1.040152 4.648118 -0.029758 31 6 0 1.364793 2.690791 -0.788013 32 1 0 0.998448 2.609702 -1.812468 33 6 0 0.513229 3.181000 0.125910 34 6 0 0.840340 3.375057 1.579921 35 1 0 0.257844 2.694293 2.211937 36 1 0 1.893931 3.207763 1.804800 37 1 0 0.588213 4.393560 1.897419 38 6 0 2.768077 2.203618 -0.592464 39 1 0 3.134726 2.420117 0.414056 40 7 0 -5.893270 -3.831210 -0.639498 41 1 0 -5.324235 -4.502497 -1.156542 42 1 0 -5.993977 -4.151396 0.324284 43 1 0 -6.815487 -3.770829 -1.071919 44 1 0 -5.412252 -2.860067 -0.655013 45 1 0 3.428128 2.736189 -1.287544 46 6 0 2.876729 0.687607 -0.848640 47 1 0 2.189234 0.169738 -0.172593 48 1 0 2.529353 0.482375 -1.871023 49 6 0 4.266520 0.125407 -0.686115 50 6 0 5.291424 0.621923 -1.665630 51 1 0 5.546284 1.670368 -1.474959 52 1 0 6.218305 0.048303 -1.645962 53 1 0 4.893430 0.574745 -2.685215 54 6 0 4.508999 -0.765207 0.289669 55 1 0 3.681239 -1.064045 0.929864 56 6 0 5.804566 -1.418339 0.604877 57 1 0 6.047699 -1.337000 1.664900 58 1 0 6.639343 -1.033863 0.023535 59 17 0 5.737065 -3.205799 0.275689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2654920 0.0877674 0.0720197 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5495728942 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000008 -0.000100 0.000023 Rot= 1.000000 -0.000002 0.000001 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087311 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12189775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935386 -0.000395298 -0.000047078 2 6 0.000026865 0.000225962 -0.000088181 3 6 -0.000063099 -0.000309056 0.000361199 4 6 0.000016421 0.000021636 -0.000008973 5 6 -0.000006454 0.000051445 0.000009703 6 6 -0.000955726 0.000407092 -0.000025609 7 1 0.000046025 0.000009831 -0.000124145 8 1 0.000020198 0.000005700 -0.000017731 9 1 0.000029387 0.000008589 0.000022716 10 1 0.000051842 -0.000062341 0.000004435 11 1 -0.000014501 0.000022760 0.000039374 12 1 0.000061957 0.000032599 -0.000004658 13 6 0.000107713 -0.000039648 0.000271616 14 1 0.000258832 -0.000218460 -0.000349960 15 1 -0.000468840 -0.000082726 -0.000008405 16 1 0.000026636 0.000295812 0.000102096 17 6 0.000077845 -0.000008280 -0.000053923 18 1 -0.000003504 0.000063593 0.000003103 19 1 -0.000168612 -0.000010570 0.000012557 20 1 0.000049115 -0.000043436 0.000053120 21 6 0.002142002 -0.000827508 0.000567568 22 1 -0.001195140 0.000944080 -0.000919765 23 1 0.000031371 0.000170954 0.000093068 24 1 -0.000973673 -0.000324685 0.000196271 25 6 0.000018038 0.000003002 -0.000015399 26 1 0.000005833 0.000007064 -0.000006059 27 1 0.000000668 0.000000243 0.000007050 28 6 -0.000043407 -0.000032058 -0.000047334 29 1 -0.000008497 0.000015511 -0.000015979 30 1 0.000003802 0.000020445 0.000011785 31 6 -0.000007444 0.000007113 0.000007858 32 1 -0.000026638 0.000007446 -0.000059235 33 6 -0.000029828 -0.000001271 -0.000074642 34 6 0.000061902 0.000047426 0.000295938 35 1 0.000157273 0.000240772 -0.000170232 36 1 -0.000381357 0.000023102 -0.000009586 37 1 0.000160655 -0.000311878 -0.000034645 38 6 -0.000020726 0.000009569 0.000018259 39 1 0.000030072 0.000008176 0.000070539 40 7 0.000014367 -0.000075400 0.000018156 41 1 -0.000295702 0.000191294 0.000226390 42 1 0.000045422 0.000078560 -0.000426283 43 1 0.000277547 -0.000089821 0.000135211 44 1 -0.000011697 -0.000107017 0.000039898 45 1 0.000035219 0.000040838 -0.000026586 46 6 0.000016700 -0.000014549 -0.000008476 47 1 -0.000011735 -0.000017231 0.000005621 48 1 -0.000003298 -0.000005008 -0.000031029 49 6 0.000015242 -0.000026167 0.000045325 50 6 0.000132146 0.000068769 -0.000199759 51 1 -0.000026063 -0.000324119 -0.000037489 52 1 -0.000193745 0.000145056 -0.000059234 53 1 0.000113500 0.000053693 0.000259836 54 6 -0.000003732 0.000057142 -0.000004565 55 1 0.000011324 0.000000602 -0.000013065 56 6 -0.000031018 0.000004875 0.000047088 57 1 -0.000008120 -0.000006619 -0.000011053 58 1 0.000007405 -0.000012469 -0.000000319 59 17 -0.000036153 0.000054861 -0.000026382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142002 RMS 0.000284772 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 = 0.13524 NET REACTION COORDINATE UP TO THIS POINT = 21.47300 # 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 -5.215326 -0.734603 -0.489933 2 6 0 -1.927746 1.315771 0.029883 3 6 0 -1.946001 0.250713 0.847243 4 6 0 -1.797622 -1.138877 0.276837 5 6 0 -3.099750 -1.978017 0.286870 6 6 0 -4.098444 -1.467472 -0.712736 7 1 0 -1.806168 1.116072 -1.036322 8 1 0 -1.423826 -1.083727 -0.750606 9 1 0 -1.046834 -1.692959 0.853215 10 1 0 -2.821914 -3.011174 0.035788 11 1 0 -3.512653 -1.999203 1.299857 12 1 0 -3.796810 -1.585150 -1.756451 13 6 0 -6.004988 -0.171450 -1.638670 14 1 0 -5.613023 -0.485146 -2.608861 15 1 0 -7.066291 -0.439626 -1.576186 16 1 0 -5.970869 0.922696 -1.604300 17 6 0 -5.728679 -0.366773 0.871593 18 1 0 -5.586276 0.707303 1.028755 19 1 0 -6.805940 -0.546159 0.953370 20 1 0 -5.220941 -0.881888 1.686467 21 6 0 -2.053668 0.319461 2.345903 22 1 0 -1.146307 -0.074615 2.812157 23 1 0 -2.203619 1.334164 2.714799 24 1 0 -2.887260 -0.286540 2.723150 25 6 0 -2.007297 2.771316 0.375159 26 1 0 -2.964098 3.176388 0.018294 27 1 0 -1.997900 2.927192 1.456670 28 6 0 -0.880900 3.591804 -0.286347 29 1 0 -0.977170 3.513769 -1.374807 30 1 0 -1.041385 4.647671 -0.032984 31 6 0 1.365607 2.692157 -0.788348 32 1 0 1.001438 2.613080 -1.813840 33 6 0 0.512281 3.180879 0.124690 34 6 0 0.836531 3.371829 1.579963 35 1 0 0.256592 2.686795 2.208637 36 1 0 1.889668 3.208614 1.806151 37 1 0 0.579787 4.387440 1.900852 38 6 0 2.768486 2.204436 -0.590171 39 1 0 3.131759 2.416913 0.418577 40 7 0 -5.892265 -3.831301 -0.640678 41 1 0 -5.320301 -4.504133 -1.150964 42 1 0 -5.998746 -4.148576 0.322575 43 1 0 -6.811172 -3.773899 -1.078700 44 1 0 -5.411735 -2.860602 -0.656223 45 1 0 3.430830 2.740061 -1.280903 46 6 0 2.878073 0.689193 -0.851684 47 1 0 2.188400 0.168974 -0.179685 48 1 0 2.533804 0.487838 -1.875862 49 6 0 4.267355 0.125915 -0.686853 50 6 0 5.292604 0.618760 -1.667495 51 1 0 5.532844 1.673310 -1.492612 52 1 0 6.226753 0.057413 -1.633206 53 1 0 4.901073 0.549735 -2.688472 54 6 0 4.508017 -0.763436 0.290456 55 1 0 3.678983 -1.060570 0.929724 56 6 0 5.802154 -1.418093 0.608629 57 1 0 6.040769 -1.340153 1.669964 58 1 0 6.639611 -1.032415 0.031943 59 17 0 5.735642 -3.204789 0.274227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2655269 0.0877913 0.0720464 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6726975108 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000029 -0.000044 0.000038 Rot= 1.000000 0.000006 0.000015 -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) = -1298.96087198 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12348177D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586050 0.000219414 0.000013417 2 6 -0.000073336 -0.000410029 0.000211947 3 6 0.000081426 0.000382288 -0.000373253 4 6 -0.000011091 -0.000036675 0.000015056 5 6 -0.000048206 -0.000064682 -0.000004355 6 6 0.000694861 -0.000250569 0.000008631 7 1 -0.000037122 -0.000008504 0.000176437 8 1 -0.000020850 -0.000000320 0.000006930 9 1 -0.000019650 -0.000012457 -0.000013172 10 1 -0.000043028 0.000039824 -0.000005905 11 1 0.000015132 -0.000014953 -0.000022271 12 1 -0.000052989 -0.000019503 0.000006006 13 6 0.000004051 -0.000149188 -0.000245020 14 1 -0.000202934 0.000126696 0.000284365 15 1 0.000322247 0.000067106 -0.000023906 16 1 -0.000033573 -0.000007418 -0.000039663 17 6 0.000001513 -0.000110239 -0.000053806 18 1 0.000026529 0.000206516 0.000027562 19 1 -0.000138405 -0.000015729 -0.000008222 20 1 0.000084489 -0.000062716 0.000109200 21 6 -0.001798337 0.000843363 -0.000562232 22 1 0.001055672 -0.000820222 0.000786746 23 1 -0.000038708 -0.000217196 -0.000089310 24 1 0.000794693 0.000279394 -0.000178248 25 6 -0.000011545 -0.000053001 0.000011690 26 1 -0.000026260 0.000012565 -0.000012596 27 1 0.000000454 -0.000002969 0.000008111 28 6 0.000021746 -0.000014362 -0.000038181 29 1 0.000000479 0.000016257 -0.000004068 30 1 0.000009790 0.000022514 0.000012989 31 6 0.000041713 0.000003954 -0.000013509 32 1 0.000006296 -0.000011474 0.000003563 33 6 -0.000005525 -0.000009090 0.000065965 34 6 -0.000107676 0.000005475 -0.000081002 35 1 -0.000082859 -0.000027447 0.000034240 36 1 0.000152057 -0.000071285 0.000024729 37 1 0.000038568 0.000079171 -0.000000217 38 6 0.000018646 0.000028297 0.000040291 39 1 -0.000008674 0.000001904 -0.000026274 40 7 0.000164884 0.000030679 0.000015095 41 1 0.000133844 -0.000148037 -0.000164724 42 1 -0.000032367 -0.000049616 0.000292968 43 1 -0.000310774 0.000064954 -0.000160702 44 1 0.000077353 0.000099960 0.000011310 45 1 -0.000021605 -0.000023462 0.000011873 46 6 0.000047294 0.000024293 -0.000043813 47 1 -0.000011377 -0.000011624 0.000017355 48 1 -0.000013617 -0.000015836 -0.000024460 49 6 -0.000013905 0.000011140 -0.000005692 50 6 0.000251241 0.000020261 -0.000252333 51 1 0.000011874 -0.000317446 -0.000048298 52 1 -0.000348690 0.000193767 -0.000048681 53 1 0.000154037 0.000099701 0.000275866 54 6 0.000005810 -0.000018559 0.000062300 55 1 -0.000016240 -0.000008305 0.000021190 56 6 -0.000031620 0.000010061 0.000092541 57 1 0.000002890 0.000015974 -0.000051353 58 1 -0.000016362 -0.000011153 -0.000010586 59 17 -0.000056214 0.000088540 -0.000042522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798337 RMS 0.000241766 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 = 0.12721 NET REACTION COORDINATE UP TO THIS POINT = 21.60021 # 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 -5.214381 -0.733862 -0.489214 2 6 0 -1.929065 1.313973 0.029105 3 6 0 -1.944942 0.250465 0.847222 4 6 0 -1.796991 -1.140376 0.279123 5 6 0 -3.099575 -1.979093 0.288323 6 6 0 -4.096555 -1.467395 -0.711767 7 1 0 -1.808564 1.112761 -1.036499 8 1 0 -1.422047 -1.086929 -0.747956 9 1 0 -1.047388 -1.694310 0.857138 10 1 0 -2.822212 -3.012205 0.037001 11 1 0 -3.513206 -2.000497 1.300914 12 1 0 -3.794807 -1.584773 -1.755424 13 6 0 -6.001278 -0.168456 -1.638091 14 1 0 -5.611032 -0.481582 -2.607926 15 1 0 -7.062336 -0.433809 -1.576009 16 1 0 -5.965511 0.926000 -1.603104 17 6 0 -5.728372 -0.366333 0.872289 18 1 0 -5.585072 0.707936 1.029939 19 1 0 -6.806097 -0.544722 0.953011 20 1 0 -5.221319 -0.881968 1.687590 21 6 0 -2.053738 0.321773 2.345393 22 1 0 -1.145991 -0.077800 2.816794 23 1 0 -2.204040 1.335588 2.714279 24 1 0 -2.884091 -0.285159 2.722681 25 6 0 -2.009181 2.769974 0.372655 26 1 0 -2.965111 3.174611 0.012787 27 1 0 -2.002817 2.926993 1.453977 28 6 0 -0.881261 3.590513 -0.286858 29 1 0 -0.976201 3.513557 -1.375509 30 1 0 -1.041885 4.646216 -0.032836 31 6 0 1.366374 2.692784 -0.787721 32 1 0 1.004017 2.616108 -1.814004 33 6 0 0.511450 3.178932 0.125261 34 6 0 0.833678 3.367369 1.581107 35 1 0 0.236009 2.697437 2.208600 36 1 0 1.881402 3.181302 1.812906 37 1 0 0.598046 4.388787 1.898024 38 6 0 2.769017 2.204851 -0.588436 39 1 0 3.130011 2.413616 0.421816 40 7 0 -5.890749 -3.830525 -0.641196 41 1 0 -5.321926 -4.502136 -1.156542 42 1 0 -5.991358 -4.149754 0.322443 43 1 0 -6.812598 -3.772093 -1.073328 44 1 0 -5.410103 -2.859295 -0.657203 45 1 0 3.432861 2.743291 -1.275456 46 6 0 2.879148 0.690588 -0.855488 47 1 0 2.187198 0.168187 -0.187550 48 1 0 2.537856 0.493221 -1.881440 49 6 0 4.267678 0.126170 -0.688268 50 6 0 5.294439 0.615593 -1.668988 51 1 0 5.531644 1.671302 -1.500147 52 1 0 6.229647 0.056945 -1.628929 53 1 0 4.906214 0.539369 -2.690288 54 6 0 4.506276 -0.761710 0.290938 55 1 0 3.675967 -1.056933 0.929430 56 6 0 5.799377 -1.417067 0.611814 57 1 0 6.034411 -1.341425 1.674061 58 1 0 6.638631 -1.029939 0.038804 59 17 0 5.734345 -3.203128 0.272917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2656812 0.0878194 0.0720814 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.8779440917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000043 -0.000069 0.000073 Rot= 1.000000 -0.000006 0.000010 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087864 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12409860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630618 -0.000249694 -0.000024253 2 6 0.000065794 0.000276498 -0.000185213 3 6 -0.000077171 -0.000329567 0.000316090 4 6 0.000028675 0.000006303 0.000037926 5 6 0.000091016 0.000054169 0.000028649 6 6 -0.000517938 0.000280593 0.000143211 7 1 0.000017967 0.000019797 -0.000131445 8 1 0.000003989 0.000006334 -0.000010692 9 1 0.000009700 0.000024048 -0.000014992 10 1 0.000021657 -0.000013303 -0.000007217 11 1 -0.000013564 0.000015169 0.000032497 12 1 0.000000166 0.000018821 -0.000002205 13 6 -0.000092834 0.000495293 0.000191372 14 1 0.000176645 -0.000130762 -0.000283970 15 1 -0.000300225 -0.000094884 -0.000007291 16 1 0.000044184 -0.000231000 0.000002819 17 6 0.000010887 0.000007642 -0.000020904 18 1 -0.000012886 -0.000023089 -0.000016416 19 1 0.000011035 -0.000007294 0.000018472 20 1 -0.000021227 -0.000019875 -0.000029225 21 6 0.001364403 -0.000739474 0.000505486 22 1 -0.000913401 0.000677966 -0.000663830 23 1 0.000042100 0.000189271 0.000069649 24 1 -0.000527276 -0.000183676 0.000067848 25 6 -0.000031922 -0.000021724 -0.000084791 26 1 0.000013921 0.000007298 0.000011037 27 1 -0.000000609 -0.000003414 0.000007565 28 6 -0.000027988 -0.000035363 -0.000019988 29 1 -0.000001305 0.000005953 0.000002074 30 1 0.000001174 0.000022587 0.000022557 31 6 0.000021084 0.000005212 0.000037487 32 1 -0.000025599 -0.000019785 -0.000008864 33 6 0.000015685 -0.000043199 0.000013671 34 6 -0.000105529 -0.000190001 -0.000269121 35 1 -0.000207269 -0.000192902 0.000208740 36 1 0.000389211 -0.000066742 0.000029418 37 1 -0.000074249 0.000428892 0.000068377 38 6 0.000005543 -0.000002048 0.000026648 39 1 0.000016463 0.000001552 0.000000965 40 7 0.000037800 0.000151144 0.000264565 41 1 0.000124036 -0.000170062 -0.000149729 42 1 0.000012468 0.000007817 -0.000030440 43 1 -0.000145478 0.000049596 -0.000096729 44 1 -0.000009816 -0.000050174 0.000018217 45 1 -0.000008473 -0.000009569 -0.000021207 46 6 0.000043270 0.000020627 -0.000071358 47 1 -0.000008855 -0.000013681 0.000033109 48 1 -0.000011161 -0.000019679 -0.000005492 49 6 -0.000006426 -0.000028824 -0.000005709 50 6 0.000179749 -0.000124525 -0.000096191 51 1 0.000056610 -0.000005332 0.000022177 52 1 -0.000197759 0.000085331 -0.000020526 53 1 0.000020495 0.000077360 0.000041265 54 6 -0.000006244 0.000005159 0.000030988 55 1 -0.000009827 -0.000027818 0.000027335 56 6 -0.000066555 0.000003210 0.000076500 57 1 0.000014362 -0.000003279 -0.000029837 58 1 0.000006484 -0.000014336 -0.000028890 59 17 -0.000055599 0.000121430 -0.000020187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364403 RMS 0.000205847 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 = 0.13419 NET REACTION COORDINATE UP TO THIS POINT = 21.73440 # 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 -5.213288 -0.733327 -0.489088 2 6 0 -1.928658 1.313679 0.028194 3 6 0 -1.945888 0.249956 0.847445 4 6 0 -1.796666 -1.140456 0.279359 5 6 0 -3.099139 -1.978938 0.288980 6 6 0 -4.097064 -1.467476 -0.710975 7 1 0 -1.807287 1.112087 -1.037642 8 1 0 -1.421518 -1.087213 -0.747670 9 1 0 -1.046858 -1.693834 0.857675 10 1 0 -2.821963 -3.012214 0.037911 11 1 0 -3.512474 -2.000004 1.301786 12 1 0 -3.794702 -1.585008 -1.754539 13 6 0 -6.001387 -0.168082 -1.638301 14 1 0 -5.609667 -0.483113 -2.608298 15 1 0 -7.063274 -0.433179 -1.576242 16 1 0 -5.962874 0.924991 -1.604607 17 6 0 -5.727986 -0.366047 0.872100 18 1 0 -5.586412 0.708130 1.029480 19 1 0 -6.805156 -0.546166 0.953170 20 1 0 -5.220540 -0.880965 1.687158 21 6 0 -2.053183 0.320526 2.346024 22 1 0 -1.144615 -0.069097 2.811876 23 1 0 -2.205833 1.335554 2.713522 24 1 0 -2.884625 -0.287705 2.723991 25 6 0 -2.010221 2.769669 0.370887 26 1 0 -2.965295 3.173783 0.008184 27 1 0 -2.007410 2.926991 1.452188 28 6 0 -0.881258 3.590626 -0.286211 29 1 0 -0.975296 3.515543 -1.375016 30 1 0 -1.041811 4.645937 -0.030445 31 6 0 1.366096 2.692182 -0.787240 32 1 0 1.002959 2.615077 -1.813123 33 6 0 0.511269 3.178101 0.125948 34 6 0 0.833922 3.367013 1.581502 35 1 0 0.213777 2.718563 2.211773 36 1 0 1.876146 3.151419 1.818167 37 1 0 0.626783 4.398472 1.890872 38 6 0 2.769093 2.204640 -0.589222 39 1 0 3.131604 2.414031 0.420321 40 7 0 -5.890345 -3.830461 -0.641185 41 1 0 -5.329359 -4.498439 -1.171266 42 1 0 -5.978383 -4.158512 0.320721 43 1 0 -6.817911 -3.765186 -1.060169 44 1 0 -5.408717 -2.859974 -0.655363 45 1 0 3.432027 2.742794 -1.277346 46 6 0 2.879037 0.690427 -0.855984 47 1 0 2.187142 0.168319 -0.187710 48 1 0 2.537538 0.492738 -1.881778 49 6 0 4.267383 0.125881 -0.688729 50 6 0 5.295244 0.615535 -1.668459 51 1 0 5.549703 1.664411 -1.484388 52 1 0 6.221603 0.042408 -1.642548 53 1 0 4.900651 0.561612 -2.688081 54 6 0 4.505743 -0.761439 0.290989 55 1 0 3.675436 -1.056742 0.929473 56 6 0 5.799002 -1.416442 0.611822 57 1 0 6.034615 -1.340703 1.673995 58 1 0 6.637930 -1.029096 0.038297 59 17 0 5.733976 -3.202465 0.272915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2657345 0.0878253 0.0720894 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9320178521 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000041 0.000034 -0.000040 Rot= 1.000000 -0.000007 0.000001 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96087804 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12549851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748121 0.000254032 0.000015404 2 6 -0.000120991 -0.000466988 0.000261884 3 6 0.000133583 0.000456997 -0.000459306 4 6 -0.000012835 -0.000046616 0.000019298 5 6 -0.000121743 -0.000052576 0.000005556 6 6 0.000706310 -0.000233794 -0.000115081 7 1 0.000009868 0.000002145 0.000153926 8 1 -0.000017285 0.000022912 -0.000004353 9 1 -0.000020543 -0.000017310 -0.000019208 10 1 -0.000025605 0.000005738 -0.000016327 11 1 0.000011163 0.000000255 -0.000007807 12 1 -0.000049204 -0.000010693 0.000019366 13 6 0.000365980 -0.000833700 -0.000305847 14 1 -0.000254242 0.000095786 0.000340005 15 1 0.000229832 0.000076657 -0.000005982 16 1 -0.000100002 0.000604926 0.000031026 17 6 0.000049231 -0.000058736 -0.000087920 18 1 0.000019927 0.000191096 0.000034855 19 1 -0.000155602 -0.000016111 -0.000026246 20 1 0.000112981 -0.000084565 0.000158458 21 6 -0.002093366 0.001251722 -0.000795466 22 1 0.001437686 -0.001051046 0.001008520 23 1 -0.000099353 -0.000346300 -0.000124382 24 1 0.000753280 0.000263081 -0.000090782 25 6 -0.000057150 -0.000025830 -0.000061210 26 1 0.000000479 -0.000002916 0.000006617 27 1 0.000027504 0.000009313 -0.000010461 28 6 0.000034770 0.000031170 0.000061306 29 1 -0.000011820 0.000009368 -0.000022499 30 1 0.000008892 0.000029088 -0.000010646 31 6 0.000015995 -0.000034823 0.000048124 32 1 -0.000016231 0.000007163 -0.000084419 33 6 -0.000008933 -0.000066496 0.000111530 34 6 0.000081976 0.000012396 0.000434259 35 1 0.000311712 0.000308499 -0.000219255 36 1 -0.000430861 0.000148908 -0.000061066 37 1 0.000096952 -0.000446897 -0.000135009 38 6 -0.000004779 -0.000016171 -0.000022435 39 1 0.000009924 0.000013705 0.000018567 40 7 0.000300685 -0.000181867 -0.000162815 41 1 -0.000316817 0.000259996 0.000213843 42 1 0.000018295 0.000003886 -0.000046905 43 1 -0.000068354 -0.000100831 -0.000057223 44 1 0.000068365 0.000000947 0.000034686 45 1 0.000014656 0.000013092 -0.000020322 46 6 0.000003858 -0.000025312 -0.000012610 47 1 -0.000003275 -0.000008350 0.000022599 48 1 -0.000015769 -0.000016641 -0.000017573 49 6 -0.000037430 -0.000008349 -0.000021318 50 6 0.000002265 -0.000065328 0.000186724 51 1 0.000053443 0.000219103 0.000064720 52 1 0.000113100 -0.000102834 0.000000788 53 1 -0.000127888 0.000008590 -0.000250893 54 6 0.000002776 -0.000060931 0.000047396 55 1 -0.000002211 -0.000010239 0.000015271 56 6 -0.000002770 0.000022529 0.000028078 57 1 -0.000010267 0.000010387 -0.000070844 58 1 -0.000020694 -0.000029537 0.000010378 59 17 -0.000041349 0.000088298 -0.000006975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093366 RMS 0.000307598 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 = 0.14360 NET REACTION COORDINATE UP TO THIS POINT = 21.87800 # 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 -5.213935 -0.734379 -0.489076 2 6 0 -1.928912 1.313934 0.027678 3 6 0 -1.945057 0.250907 0.846528 4 6 0 -1.796436 -1.140067 0.279237 5 6 0 -3.098971 -1.978824 0.289326 6 6 0 -4.096129 -1.467725 -0.711028 7 1 0 -1.806346 1.112657 -1.037915 8 1 0 -1.422043 -1.086666 -0.748068 9 1 0 -1.046337 -1.693470 0.857012 10 1 0 -2.821633 -3.012208 0.038661 11 1 0 -3.512420 -1.999293 1.302133 12 1 0 -3.794228 -1.585141 -1.754629 13 6 0 -6.000432 -0.170394 -1.638885 14 1 0 -5.610900 -0.486402 -2.608248 15 1 0 -7.062182 -0.434907 -1.576384 16 1 0 -5.964609 0.925052 -1.605941 17 6 0 -5.728729 -0.366815 0.872037 18 1 0 -5.591557 0.708585 1.027525 19 1 0 -6.805556 -0.550949 0.953885 20 1 0 -5.218472 -0.878455 1.687958 21 6 0 -2.056029 0.323208 2.344653 22 1 0 -1.146856 -0.071449 2.817955 23 1 0 -2.212554 1.336406 2.712138 24 1 0 -2.884060 -0.287514 2.721689 25 6 0 -2.010376 2.769871 0.370726 26 1 0 -2.965006 3.174541 0.007661 27 1 0 -2.007825 2.926929 1.452012 28 6 0 -0.880446 3.590767 -0.284780 29 1 0 -0.974111 3.517407 -1.373801 30 1 0 -1.040037 4.646036 -0.027819 31 6 0 1.365982 2.691374 -0.786936 32 1 0 1.002069 2.615175 -1.813021 33 6 0 0.511741 3.176573 0.127320 34 6 0 0.836411 3.368811 1.581852 35 1 0 0.210876 2.732103 2.216894 36 1 0 1.876198 3.145328 1.818865 37 1 0 0.640132 4.403786 1.883665 38 6 0 2.769277 2.204058 -0.590536 39 1 0 3.133880 2.415255 0.417983 40 7 0 -5.890223 -3.830490 -0.640942 41 1 0 -5.336828 -4.498334 -1.177667 42 1 0 -5.970620 -4.161661 0.320622 43 1 0 -6.821606 -3.762812 -1.051900 44 1 0 -5.406794 -2.861076 -0.655309 45 1 0 3.431294 2.740609 -1.281005 46 6 0 2.878074 0.689359 -0.854655 47 1 0 2.187423 0.168851 -0.183856 48 1 0 2.534562 0.489548 -1.879389 49 6 0 4.266490 0.125165 -0.688722 50 6 0 5.295119 0.617675 -1.666640 51 1 0 5.572213 1.657743 -1.459458 52 1 0 6.210408 0.024919 -1.661849 53 1 0 4.890560 0.595954 -2.684637 54 6 0 4.505594 -0.762348 0.290519 55 1 0 3.676022 -1.058675 0.929415 56 6 0 5.799694 -1.416226 0.609566 57 1 0 6.038281 -1.338558 1.670833 58 1 0 6.636934 -1.029606 0.033142 59 17 0 5.733558 -3.202478 0.272972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2657394 0.0878294 0.0720876 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9430216535 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000014 0.000073 0.000020 Rot= 1.000000 -0.000013 -0.000006 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088499 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12388576D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495788 -0.000146350 -0.000011403 2 6 0.000102413 0.000231426 -0.000245360 3 6 -0.000152358 -0.000255249 0.000308176 4 6 0.000023048 0.000029465 -0.000001012 5 6 0.000098429 0.000009589 0.000032653 6 6 -0.000272179 0.000164581 0.000162478 7 1 -0.000023024 -0.000002328 0.000031838 8 1 0.000009813 -0.000021105 0.000004331 9 1 0.000019347 0.000000767 0.000021500 10 1 -0.000011375 0.000040138 0.000015128 11 1 0.000009426 -0.000012188 -0.000048339 12 1 0.000024006 -0.000010162 -0.000000472 13 6 -0.000478326 0.000917646 0.000168596 14 1 0.000181876 -0.000000150 -0.000195054 15 1 -0.000015827 -0.000038664 0.000014542 16 1 0.000100843 -0.000840789 -0.000052007 17 6 -0.000088000 -0.000015340 0.000026749 18 1 0.000014161 -0.000052865 -0.000010858 19 1 0.000070191 0.000013993 0.000011548 20 1 -0.000044934 0.000036625 -0.000083999 21 6 0.001309054 -0.000973202 0.000510863 22 1 -0.001021079 0.000750282 -0.000743851 23 1 0.000099915 0.000301820 0.000116616 24 1 -0.000386275 -0.000123552 -0.000017191 25 6 -0.000002412 0.000021387 -0.000037139 26 1 -0.000025096 0.000009406 -0.000003581 27 1 -0.000014889 -0.000012863 0.000022298 28 6 0.000028099 0.000016478 0.000020035 29 1 0.000002205 -0.000014338 0.000022721 30 1 -0.000005778 -0.000036978 -0.000001563 31 6 -0.000074432 -0.000007944 -0.000081217 32 1 0.000046989 -0.000011510 0.000172998 33 6 -0.000007237 -0.000005417 -0.000160105 34 6 0.000204980 0.000203364 -0.000122104 35 1 -0.000074029 -0.000161972 0.000015149 36 1 -0.000014964 -0.000013159 0.000042536 37 1 -0.000011747 0.000067239 0.000120645 38 6 0.000023346 -0.000008379 -0.000054086 39 1 -0.000022359 0.000001759 -0.000024409 40 7 -0.000445713 -0.000132116 0.000108490 41 1 0.000200944 -0.000072233 -0.000106183 42 1 -0.000014089 0.000018271 -0.000073340 43 1 0.000188181 0.000045234 0.000138529 44 1 0.000041740 0.000120251 -0.000089350 45 1 -0.000025297 -0.000017244 0.000026330 46 6 -0.000011620 -0.000009338 0.000044122 47 1 -0.000019359 -0.000011385 0.000007927 48 1 -0.000000628 0.000004679 -0.000012557 49 6 -0.000063445 0.000055786 -0.000038195 50 6 0.000194818 0.000289250 -0.000205093 51 1 -0.000099475 -0.000474126 -0.000134594 52 1 -0.000283965 0.000239101 -0.000052230 53 1 0.000199687 -0.000004010 0.000428932 54 6 0.000030260 -0.000078455 0.000029593 55 1 -0.000016223 -0.000010130 0.000014086 56 6 0.000011571 -0.000009440 -0.000080090 57 1 -0.000015772 -0.000017743 0.000009718 58 1 0.000010101 0.000003290 0.000000800 59 17 0.000000672 0.000008899 0.000035455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309054 RMS 0.000230682 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 = 0.13712 NET REACTION COORDINATE UP TO THIS POINT = 22.01512 # 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 -5.214518 -0.735142 -0.489568 2 6 0 -1.928761 1.314691 0.027642 3 6 0 -1.946391 0.251166 0.846589 4 6 0 -1.796555 -1.139457 0.279039 5 6 0 -3.098674 -1.978390 0.288952 6 6 0 -4.096441 -1.467468 -0.711036 7 1 0 -1.806798 1.113267 -1.037801 8 1 0 -1.421838 -1.086144 -0.748173 9 1 0 -1.046290 -1.692365 0.857221 10 1 0 -2.821479 -3.011419 0.037570 11 1 0 -3.512122 -1.999737 1.301559 12 1 0 -3.794136 -1.585251 -1.754597 13 6 0 -6.003655 -0.171928 -1.638901 14 1 0 -5.614327 -0.488959 -2.608774 15 1 0 -7.064948 -0.436178 -1.573966 16 1 0 -5.964279 0.920518 -1.607804 17 6 0 -5.730356 -0.368220 0.871375 18 1 0 -5.596624 0.707615 1.026012 19 1 0 -6.806377 -0.555983 0.953922 20 1 0 -5.218122 -0.877597 1.687188 21 6 0 -2.055240 0.322348 2.344659 22 1 0 -1.145454 -0.065800 2.812249 23 1 0 -2.211740 1.336883 2.712091 24 1 0 -2.883679 -0.289084 2.722009 25 6 0 -2.009641 2.770627 0.371024 26 1 0 -2.964110 3.175907 0.008063 27 1 0 -2.007314 2.927063 1.452464 28 6 0 -0.879570 3.591680 -0.284154 29 1 0 -0.973360 3.518408 -1.373099 30 1 0 -1.039527 4.646689 -0.026937 31 6 0 1.365952 2.690990 -0.787048 32 1 0 1.000495 2.611940 -1.811759 33 6 0 0.512990 3.178354 0.127042 34 6 0 0.839299 3.371945 1.581358 35 1 0 0.214750 2.733789 2.216624 36 1 0 1.878863 3.148729 1.817936 37 1 0 0.642803 4.406666 1.884825 38 6 0 2.769322 2.203632 -0.591706 39 1 0 3.135196 2.416375 0.416021 40 7 0 -5.889923 -3.831523 -0.640897 41 1 0 -5.339087 -4.495862 -1.185983 42 1 0 -5.963339 -4.167990 0.319303 43 1 0 -6.823787 -3.759964 -1.044513 44 1 0 -5.406431 -2.861342 -0.654582 45 1 0 3.430887 2.738591 -1.283883 46 6 0 2.877027 0.688584 -0.853545 47 1 0 2.186715 0.169005 -0.181482 48 1 0 2.532692 0.487582 -1.877899 49 6 0 4.265481 0.124758 -0.688345 50 6 0 5.295005 0.620322 -1.664246 51 1 0 5.595864 1.649562 -1.434630 52 1 0 6.197770 0.007939 -1.682487 53 1 0 4.880489 0.631465 -2.678765 54 6 0 4.504991 -0.764237 0.289495 55 1 0 3.675726 -1.062422 0.928001 56 6 0 5.800057 -1.416560 0.607386 57 1 0 6.040217 -1.337141 1.668254 58 1 0 6.636004 -1.029876 0.028976 59 17 0 5.734188 -3.203165 0.273873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2656491 0.0878193 0.0720691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.8443050356 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000023 0.000033 -0.000041 Rot= 1.000000 -0.000026 -0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088083 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12329599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262428 0.000030614 0.000028051 2 6 -0.000072905 -0.000130392 0.000192555 3 6 0.000103005 0.000220167 -0.000324320 4 6 -0.000014495 0.000002268 -0.000012838 5 6 -0.000048859 0.000036843 -0.000028218 6 6 0.000105796 -0.000057114 -0.000124693 7 1 0.000035689 -0.000010477 -0.000081300 8 1 0.000000243 0.000008469 0.000017538 9 1 -0.000022601 0.000001550 -0.000012101 10 1 0.000032988 -0.000089724 -0.000008547 11 1 -0.000009324 0.000008143 0.000076092 12 1 -0.000039108 0.000021990 0.000027518 13 6 0.000544266 -0.001066093 -0.000154025 14 1 -0.000117545 -0.000024277 0.000140368 15 1 -0.000164009 0.000007700 -0.000038911 16 1 -0.000097707 0.001050863 0.000068952 17 6 0.000061614 -0.000032954 -0.000014667 18 1 0.000005022 0.000019364 0.000010223 19 1 -0.000010989 0.000012609 -0.000012631 20 1 0.000017181 -0.000012488 0.000051618 21 6 -0.001150527 0.000970093 -0.000351835 22 1 0.000892152 -0.000622306 0.000654674 23 1 -0.000038115 -0.000430652 -0.000133819 24 1 0.000307830 0.000102836 0.000036662 25 6 0.000006873 -0.000022022 0.000036831 26 1 0.000001378 -0.000015144 -0.000001500 27 1 0.000007975 0.000006878 -0.000011925 28 6 -0.000022498 -0.000007597 -0.000003413 29 1 -0.000020409 0.000004472 -0.000028753 30 1 -0.000012555 0.000047510 -0.000006351 31 6 0.000086113 -0.000024049 0.000097933 32 1 -0.000056707 0.000006073 -0.000207453 33 6 0.000027094 0.000048839 0.000225118 34 6 -0.000228964 0.000102900 -0.000009106 35 1 0.000020919 0.000037261 -0.000076960 36 1 0.000252278 -0.000052073 0.000011114 37 1 -0.000045885 -0.000096051 -0.000053135 38 6 0.000006415 0.000005877 0.000000424 39 1 -0.000010246 0.000000020 -0.000017592 40 7 0.000461574 0.000082661 -0.000238298 41 1 -0.000325242 0.000244669 0.000227534 42 1 0.000012543 0.000016600 -0.000037445 43 1 -0.000096246 -0.000157245 -0.000045001 44 1 -0.000059199 -0.000171545 0.000066097 45 1 -0.000016377 -0.000018107 0.000020742 46 6 -0.000065402 -0.000038393 0.000031002 47 1 0.000032849 0.000035644 -0.000027657 48 1 0.000017863 0.000000097 0.000049875 49 6 -0.000061089 -0.000024863 0.000032251 50 6 0.000289483 0.000339337 -0.000391727 51 1 -0.000194407 -0.000739543 -0.000223221 52 1 -0.000484249 0.000459742 -0.000013853 53 1 0.000379817 -0.000026058 0.000677865 54 6 -0.000028709 0.000002553 -0.000043634 55 1 0.000017638 0.000003274 -0.000008895 56 6 0.000026833 0.000006277 -0.000023633 57 1 0.000002110 0.000002419 -0.000037786 58 1 -0.000011384 -0.000012278 0.000015231 59 17 0.000032638 -0.000065167 0.000008977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150527 RMS 0.000240394 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 = 0.13571 NET REACTION COORDINATE UP TO THIS POINT = 22.15083 # 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 -5.215979 -0.737216 -0.489621 2 6 0 -1.927282 1.317116 0.028325 3 6 0 -1.945973 0.253366 0.846681 4 6 0 -1.796481 -1.137284 0.278968 5 6 0 -3.098231 -1.977003 0.289158 6 6 0 -4.096276 -1.467258 -0.711119 7 1 0 -1.804140 1.116251 -1.037185 8 1 0 -1.421986 -1.083691 -0.748278 9 1 0 -1.045959 -1.690104 0.856838 10 1 0 -2.820106 -3.010096 0.038455 11 1 0 -3.511609 -1.998013 1.301866 12 1 0 -3.793580 -1.583983 -1.754578 13 6 0 -6.004817 -0.175174 -1.639327 14 1 0 -5.613539 -0.489906 -2.608897 15 1 0 -7.065788 -0.442830 -1.576585 16 1 0 -5.970503 0.919004 -1.606572 17 6 0 -5.732587 -0.371554 0.871310 18 1 0 -5.598246 0.704037 1.027385 19 1 0 -6.808829 -0.558626 0.952681 20 1 0 -5.221435 -0.882250 1.687052 21 6 0 -2.057290 0.324441 2.344730 22 1 0 -1.149321 -0.069042 2.815834 23 1 0 -2.211760 1.338366 2.712575 24 1 0 -2.887617 -0.284749 2.720569 25 6 0 -2.007997 2.772887 0.372392 26 1 0 -2.963089 3.177932 0.010972 27 1 0 -2.003983 2.929034 1.453826 28 6 0 -0.878941 3.594192 -0.284000 29 1 0 -0.973623 3.520604 -1.372886 30 1 0 -1.038797 4.649281 -0.026921 31 6 0 1.366066 2.692407 -0.787596 32 1 0 1.000677 2.614167 -1.812674 33 6 0 0.513718 3.180639 0.126645 34 6 0 0.840162 3.373046 1.580981 35 1 0 0.224882 2.725031 2.214555 36 1 0 1.882818 3.161872 1.814947 37 1 0 0.631292 4.403639 1.888331 38 6 0 2.769002 2.203985 -0.591787 39 1 0 3.134668 2.416928 0.415885 40 7 0 -5.887225 -3.833660 -0.641189 41 1 0 -5.333682 -4.498711 -1.181440 42 1 0 -5.963305 -4.167166 0.319862 43 1 0 -6.819995 -3.766815 -1.048423 44 1 0 -5.405673 -2.863046 -0.655740 45 1 0 3.430758 2.738469 -1.283937 46 6 0 2.876620 0.688794 -0.852915 47 1 0 2.186365 0.169484 -0.180818 48 1 0 2.532404 0.487471 -1.877112 49 6 0 4.265231 0.125042 -0.687596 50 6 0 5.294379 0.623136 -1.662361 51 1 0 5.574738 1.659735 -1.447340 52 1 0 6.207527 0.028318 -1.664136 53 1 0 4.889064 0.610885 -2.679283 54 6 0 4.504472 -0.766568 0.288047 55 1 0 3.674900 -1.066471 0.925360 56 6 0 5.799472 -1.419087 0.606022 57 1 0 6.039396 -1.339280 1.666773 58 1 0 6.635528 -1.032833 0.027757 59 17 0 5.734295 -3.205756 0.273512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653917 0.0878236 0.0720505 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6911700904 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000023 0.000014 0.000031 Rot= 1.000000 -0.000009 0.000003 -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) = -1298.96089559 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12350972D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030949 -0.000017585 -0.000002150 2 6 -0.000003166 -0.000028101 0.000029226 3 6 0.000010684 0.000032558 -0.000040871 4 6 -0.000002072 0.000007767 -0.000003776 5 6 0.000013855 0.000019960 -0.000007047 6 6 -0.000007506 0.000000206 0.000024402 7 1 0.000004320 -0.000005207 -0.000021156 8 1 0.000001847 -0.000001905 -0.000006927 9 1 0.000002736 -0.000002136 0.000002500 10 1 0.000005168 -0.000008485 -0.000002863 11 1 -0.000004819 0.000000149 0.000023930 12 1 -0.000000927 0.000003954 -0.000015317 13 6 0.000000464 -0.000020901 -0.000033837 14 1 -0.000015427 0.000008803 0.000023594 15 1 0.000040437 0.000012550 -0.000017884 16 1 -0.000010825 0.000005971 0.000005981 17 6 -0.000013861 -0.000016589 0.000007836 18 1 0.000006720 -0.000000578 0.000000786 19 1 0.000001292 0.000011704 -0.000001057 20 1 0.000007605 -0.000002449 0.000019790 21 6 -0.000060223 0.000015324 0.000000629 22 1 0.000027020 -0.000024532 0.000017506 23 1 0.000005444 0.000008307 0.000004089 24 1 0.000016585 0.000002632 0.000013844 25 6 -0.000003535 -0.000013102 0.000007783 26 1 -0.000027769 0.000010721 -0.000008649 27 1 -0.000002819 0.000000221 0.000021625 28 6 0.000003989 -0.000003279 -0.000019496 29 1 -0.000002747 0.000001926 -0.000006112 30 1 -0.000006006 0.000019428 -0.000000528 31 6 0.000036032 -0.000015052 -0.000001158 32 1 -0.000003682 -0.000010303 -0.000030386 33 6 0.000016680 0.000010275 0.000056467 34 6 -0.000062932 0.000006413 -0.000192330 35 1 -0.000152896 -0.000147678 0.000119399 36 1 0.000257666 -0.000054674 0.000016767 37 1 -0.000062300 0.000200702 0.000038824 38 6 -0.000029777 0.000007478 -0.000010978 39 1 0.000004881 0.000014638 0.000036351 40 7 -0.000031399 0.000023646 0.000070257 41 1 0.000061300 -0.000062477 -0.000070903 42 1 0.000000335 0.000030758 -0.000030363 43 1 -0.000009473 -0.000002105 0.000010939 44 1 -0.000024122 0.000011508 0.000001982 45 1 0.000011231 0.000011818 -0.000019988 46 6 0.000018178 0.000001413 0.000010290 47 1 -0.000017335 -0.000014699 0.000025146 48 1 -0.000011476 -0.000015568 -0.000033868 49 6 0.000023951 -0.000056395 0.000050348 50 6 -0.000098388 -0.000050147 0.000059677 51 1 0.000009856 0.000102314 0.000033690 52 1 0.000098645 -0.000068449 0.000034886 53 1 -0.000037501 0.000001794 -0.000092902 54 6 -0.000045043 0.000082521 -0.000082037 55 1 0.000004610 0.000012757 -0.000011616 56 6 -0.000014463 -0.000002875 -0.000017789 57 1 0.000023285 0.000010236 0.000064102 58 1 0.000037862 0.000030460 -0.000025745 59 17 -0.000021138 -0.000075643 -0.000024912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257666 RMS 0.000045343 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 = 0.13326 NET REACTION COORDINATE UP TO THIS POINT = 22.28409 # 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 -5.214777 -0.736684 -0.488847 2 6 0 -1.928341 1.316712 0.028509 3 6 0 -1.945872 0.253155 0.847104 4 6 0 -1.796027 -1.137454 0.279366 5 6 0 -3.097573 -1.977445 0.290219 6 6 0 -4.095690 -1.467789 -0.710037 7 1 0 -1.806199 1.115477 -1.037006 8 1 0 -1.422045 -1.083919 -0.748092 9 1 0 -1.045042 -1.690001 0.856953 10 1 0 -2.819502 -3.010526 0.039636 11 1 0 -3.510692 -1.998279 1.303040 12 1 0 -3.792714 -1.584557 -1.753548 13 6 0 -6.002590 -0.172988 -1.638685 14 1 0 -5.611003 -0.487269 -2.608235 15 1 0 -7.063491 -0.438995 -1.576777 16 1 0 -5.965852 0.920055 -1.604993 17 6 0 -5.731476 -0.370564 0.872083 18 1 0 -5.592477 0.704226 1.029400 19 1 0 -6.808532 -0.552929 0.952165 20 1 0 -5.223255 -0.884128 1.687923 21 6 0 -2.055524 0.324276 2.345213 22 1 0 -1.147834 -0.070047 2.814127 23 1 0 -2.206892 1.339283 2.713038 24 1 0 -2.886856 -0.283138 2.722193 25 6 0 -2.009398 2.772634 0.372030 26 1 0 -2.964503 3.177476 0.010035 27 1 0 -2.005917 2.929156 1.453490 28 6 0 -0.880071 3.593777 -0.284542 29 1 0 -0.974543 3.519527 -1.373400 30 1 0 -1.040210 4.649016 -0.028154 31 6 0 1.365058 2.691387 -0.786950 32 1 0 0.999784 2.611770 -1.811761 33 6 0 0.512616 3.180682 0.126641 34 6 0 0.838486 3.373969 1.580893 35 1 0 0.221917 2.725825 2.214545 36 1 0 1.881536 3.162061 1.815361 37 1 0 0.629534 4.405454 1.887918 38 6 0 2.768103 2.203677 -0.590810 39 1 0 3.132919 2.415917 0.417413 40 7 0 -5.886011 -3.834400 -0.644064 41 1 0 -5.325952 -4.499486 -1.178768 42 1 0 -5.970196 -4.165705 0.316946 43 1 0 -6.815010 -3.768786 -1.059387 44 1 0 -5.405901 -2.862558 -0.656671 45 1 0 3.429542 2.739730 -1.282058 46 6 0 2.877188 0.688701 -0.853594 47 1 0 2.186720 0.168193 -0.182432 48 1 0 2.533693 0.488129 -1.878318 49 6 0 4.266031 0.125243 -0.687571 50 6 0 5.294124 0.620776 -1.664136 51 1 0 5.547425 1.670221 -1.473234 52 1 0 6.221959 0.047483 -1.639766 53 1 0 4.899771 0.572057 -2.685745 54 6 0 4.505163 -0.764797 0.289373 55 1 0 3.675225 -1.062816 0.927108 56 6 0 5.799183 -1.419142 0.608552 57 1 0 6.037065 -1.342056 1.670242 58 1 0 6.637080 -1.032560 0.032861 59 17 0 5.733028 -3.205546 0.272038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2653782 0.0878472 0.0720691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7211684424 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000065 0.000005 -0.000000 Rot= 1.000000 0.000005 0.000011 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088818 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12429008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083638 -0.000050309 0.000031744 2 6 -0.000042165 0.000021692 0.000028866 3 6 0.000024461 0.000014108 -0.000097347 4 6 -0.000009130 -0.000016333 0.000010615 5 6 -0.000035656 0.000011431 0.000002595 6 6 0.000010078 0.000036855 -0.000077284 7 1 0.000024507 0.000003299 -0.000049880 8 1 0.000000667 0.000011305 0.000008023 9 1 -0.000015057 0.000007727 -0.000007255 10 1 0.000019003 -0.000036252 -0.000002934 11 1 -0.000010470 0.000006916 0.000017584 12 1 -0.000031660 0.000014157 0.000052145 13 6 0.000408826 -0.000579639 0.000000279 14 1 -0.000017035 -0.000047909 0.000001195 15 1 -0.000253275 -0.000054324 0.000009400 16 1 -0.000057405 0.000682614 0.000021833 17 6 0.000086258 -0.000003807 -0.000031730 18 1 0.000001334 0.000033057 0.000008508 19 1 -0.000021814 -0.000023109 -0.000010473 20 1 -0.000003004 -0.000017083 -0.000007610 21 6 -0.000504160 0.000583582 -0.000119414 22 1 0.000418447 -0.000289003 0.000323328 23 1 -0.000026525 -0.000357757 -0.000095096 24 1 0.000135157 0.000073215 0.000000526 25 6 -0.000007274 0.000006602 -0.000008466 26 1 0.000047228 -0.000018954 0.000015517 27 1 0.000009484 0.000008925 -0.000034882 28 6 -0.000044314 -0.000020544 0.000003945 29 1 -0.000001538 -0.000000217 -0.000006571 30 1 0.000004237 0.000002487 0.000000259 31 6 0.000019514 -0.000024097 0.000090844 32 1 -0.000053253 0.000007576 -0.000153432 33 6 -0.000047001 -0.000005786 0.000047950 34 6 -0.000066866 0.000024565 0.000270749 35 1 0.000187475 0.000195239 -0.000143655 36 1 -0.000165001 0.000059555 -0.000015430 37 1 0.000059495 -0.000276319 -0.000083297 38 6 0.000011546 -0.000023857 0.000045279 39 1 0.000008995 -0.000008577 -0.000029266 40 7 0.000510843 0.000128490 -0.000234896 41 1 -0.000327295 0.000251454 0.000258256 42 1 0.000036331 -0.000054902 0.000029443 43 1 -0.000202860 -0.000119962 -0.000117860 44 1 0.000006471 -0.000197318 0.000052429 45 1 -0.000002494 -0.000003870 0.000004987 46 6 -0.000036466 -0.000003088 -0.000034296 47 1 0.000033269 0.000025549 -0.000034305 48 1 0.000015134 0.000009780 0.000046432 49 6 -0.000005095 0.000075322 -0.000055294 50 6 0.000456299 0.000213397 -0.000384866 51 1 -0.000088637 -0.000701470 -0.000180111 52 1 -0.000615440 0.000419013 -0.000123247 53 1 0.000287544 0.000070494 0.000657322 54 6 0.000044942 -0.000094934 0.000119666 55 1 0.000007206 -0.000016642 -0.000007425 56 6 0.000028652 -0.000000563 0.000082432 57 1 -0.000038718 -0.000002563 -0.000127635 58 1 -0.000071394 -0.000053310 0.000038542 59 17 -0.000018763 0.000104092 -0.000006743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701470 RMS 0.000174167 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 = 0.14613 NET REACTION COORDINATE UP TO THIS POINT = 22.43022 # 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 -5.214532 -0.738368 -0.488969 2 6 0 -1.927007 1.317960 0.028867 3 6 0 -1.945394 0.254509 0.847462 4 6 0 -1.795024 -1.136210 0.280105 5 6 0 -3.096198 -1.976884 0.290293 6 6 0 -4.094381 -1.467774 -0.710229 7 1 0 -1.803353 1.116830 -1.036571 8 1 0 -1.420445 -1.082597 -0.747122 9 1 0 -1.044179 -1.688417 0.858158 10 1 0 -2.817253 -3.009860 0.039774 11 1 0 -3.509687 -1.998007 1.302969 12 1 0 -3.791007 -1.583517 -1.753660 13 6 0 -6.002784 -0.175959 -1.638924 14 1 0 -5.610898 -0.489994 -2.608375 15 1 0 -7.063706 -0.443702 -1.577199 16 1 0 -5.968875 0.918400 -1.605407 17 6 0 -5.731997 -0.373529 0.871906 18 1 0 -5.596726 0.701779 1.028986 19 1 0 -6.808486 -0.559538 0.952240 20 1 0 -5.222032 -0.885402 1.687678 21 6 0 -2.057209 0.325986 2.345480 22 1 0 -1.149770 -0.068859 2.817051 23 1 0 -2.210464 1.340176 2.713144 24 1 0 -2.888278 -0.282173 2.721331 25 6 0 -2.008374 2.773823 0.372425 26 1 0 -2.963588 3.178440 0.010750 27 1 0 -2.004489 2.930404 1.453829 28 6 0 -0.879413 3.595129 -0.284262 29 1 0 -0.974009 3.521064 -1.373134 30 1 0 -1.039437 4.650343 -0.027654 31 6 0 1.365624 2.692875 -0.787146 32 1 0 1.000329 2.614168 -1.812288 33 6 0 0.513268 3.181832 0.126759 34 6 0 0.839419 3.374957 1.580988 35 1 0 0.225210 2.725399 2.214674 36 1 0 1.882974 3.165812 1.814622 37 1 0 0.628254 4.405402 1.888370 38 6 0 2.768445 2.204271 -0.591027 39 1 0 3.133728 2.416674 0.416971 40 7 0 -5.882778 -3.835594 -0.644946 41 1 0 -5.328017 -4.499080 -1.186347 42 1 0 -5.959089 -4.170957 0.315385 43 1 0 -6.815390 -3.768931 -1.052514 44 1 0 -5.402610 -2.864387 -0.657228 45 1 0 3.430504 2.739078 -1.282708 46 6 0 2.875950 0.689104 -0.852856 47 1 0 2.185389 0.169642 -0.181113 48 1 0 2.531924 0.488230 -1.877261 49 6 0 4.264381 0.124809 -0.687316 50 6 0 5.293523 0.621082 -1.662790 51 1 0 5.569402 1.660001 -1.453083 52 1 0 6.208999 0.029825 -1.659141 53 1 0 4.890356 0.601621 -2.680496 54 6 0 4.503270 -0.765906 0.289031 55 1 0 3.673517 -1.064531 0.926642 56 6 0 5.797662 -1.419806 0.607126 57 1 0 6.036897 -1.341948 1.668335 58 1 0 6.634564 -1.033255 0.030106 59 17 0 5.731214 -3.206214 0.271561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2652440 0.0878844 0.0720828 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7788836597 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000067 -0.000013 0.000015 Rot= 1.000000 -0.000053 -0.000001 -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) = -1298.96089664 A.U. after 9 cycles NFock= 9 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 0.12333408D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000092 -0.000014921 0.000007044 2 6 0.000004136 0.000055468 -0.000051633 3 6 -0.000009726 -0.000059589 0.000039574 4 6 -0.000000013 -0.000005499 -0.000001004 5 6 0.000012015 0.000005321 -0.000015323 6 6 0.000044768 0.000035245 0.000012158 7 1 -0.000004954 0.000002688 0.000000972 8 1 0.000000023 -0.000001424 -0.000000513 9 1 -0.000001991 0.000000756 0.000001332 10 1 -0.000008290 0.000024689 0.000004643 11 1 -0.000005062 -0.000003088 0.000007063 12 1 -0.000007417 -0.000011337 0.000018643 13 6 -0.000002280 0.000133882 0.000031060 14 1 0.000023371 0.000002606 -0.000023275 15 1 -0.000008315 -0.000020920 0.000006979 16 1 0.000006125 -0.000112597 -0.000008584 17 6 -0.000012122 -0.000014698 -0.000012028 18 1 0.000012216 0.000017443 0.000007728 19 1 0.000003993 -0.000003585 -0.000007533 20 1 0.000005817 -0.000004100 0.000005955 21 6 0.000084654 -0.000070062 0.000068651 22 1 -0.000089235 0.000059794 -0.000053552 23 1 0.000009882 -0.000007038 0.000001692 24 1 -0.000009885 0.000009393 -0.000006642 25 6 0.000005298 0.000004450 -0.000004171 26 1 -0.000007997 0.000001424 -0.000001680 27 1 -0.000002067 -0.000002080 0.000000810 28 6 0.000003963 0.000004365 -0.000005100 29 1 -0.000001262 -0.000001918 0.000001778 30 1 -0.000001419 -0.000005558 -0.000001862 31 6 0.000002428 0.000004111 -0.000011971 32 1 0.000003850 -0.000006466 0.000009691 33 6 -0.000011196 0.000005408 -0.000025624 34 6 0.000014153 -0.000007741 0.000016893 35 1 0.000006521 -0.000003056 0.000005544 36 1 -0.000013564 0.000006113 0.000008308 37 1 0.000000962 0.000002167 -0.000003517 38 6 0.000001252 -0.000001314 0.000001571 39 1 -0.000004723 0.000002248 -0.000008662 40 7 0.000027693 -0.000114856 -0.000041337 41 1 -0.000054078 0.000085099 0.000048944 42 1 0.000006582 -0.000004519 0.000006559 43 1 -0.000027999 -0.000021651 -0.000008530 44 1 0.000041821 0.000039328 -0.000026695 45 1 -0.000004583 -0.000005645 0.000000169 46 6 0.000006602 0.000009042 0.000002290 47 1 -0.000000190 0.000001640 0.000003991 48 1 -0.000000130 -0.000002821 0.000001079 49 6 -0.000021348 0.000054341 -0.000042226 50 6 -0.000046356 0.000000387 0.000040650 51 1 0.000013299 0.000077248 0.000027546 52 1 0.000068545 -0.000048018 0.000003443 53 1 -0.000035646 -0.000010229 -0.000080259 54 6 0.000027494 -0.000067476 0.000056236 55 1 -0.000007285 -0.000012119 0.000013492 56 6 -0.000005521 -0.000013419 0.000018246 57 1 -0.000015487 -0.000003777 -0.000045642 58 1 -0.000014014 -0.000018285 0.000005511 59 17 -0.000003213 0.000035151 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133882 RMS 0.000030356 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 = 0.12729 NET REACTION COORDINATE UP TO THIS POINT = 22.55751 # 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 -5.214700 -0.739707 -0.488986 2 6 0 -1.926385 1.319319 0.028921 3 6 0 -1.945731 0.255911 0.847672 4 6 0 -1.794427 -1.134832 0.280665 5 6 0 -3.095167 -1.976066 0.290598 6 6 0 -4.093335 -1.467380 -0.710019 7 1 0 -1.801603 1.118086 -1.036354 8 1 0 -1.419484 -1.081268 -0.746427 9 1 0 -1.043540 -1.686536 0.859148 10 1 0 -2.815750 -3.008833 0.040012 11 1 0 -3.508838 -1.997486 1.303182 12 1 0 -3.789387 -1.582307 -1.753340 13 6 0 -6.002931 -0.177452 -1.639040 14 1 0 -5.609989 -0.490462 -2.608450 15 1 0 -7.063610 -0.446541 -1.578059 16 1 0 -5.969984 0.916669 -1.604875 17 6 0 -5.733519 -0.376477 0.871803 18 1 0 -5.599319 0.698794 1.029977 19 1 0 -6.809860 -0.563572 0.951109 20 1 0 -5.223797 -0.888610 1.687557 21 6 0 -2.059344 0.327555 2.345593 22 1 0 -1.152773 -0.067441 2.818209 23 1 0 -2.212366 1.341965 2.712828 24 1 0 -2.891356 -0.279927 2.720483 25 6 0 -2.008149 2.775209 0.372278 26 1 0 -2.963260 3.179665 0.010120 27 1 0 -2.004814 2.931858 1.453677 28 6 0 -0.878967 3.596612 -0.283918 29 1 0 -0.973396 3.522939 -1.372830 30 1 0 -1.038910 4.651745 -0.026962 31 6 0 1.365819 2.693742 -0.786711 32 1 0 1.000570 2.615149 -1.811830 33 6 0 0.513576 3.182932 0.127163 34 6 0 0.839690 3.375707 1.581466 35 1 0 0.224760 2.726646 2.214967 36 1 0 1.883017 3.165573 1.815386 37 1 0 0.629423 4.406341 1.888855 38 6 0 2.768433 2.204623 -0.590518 39 1 0 3.133608 2.416644 0.417563 40 7 0 -5.878643 -3.837864 -0.645383 41 1 0 -5.325343 -4.499196 -1.190660 42 1 0 -5.949796 -4.175318 0.314724 43 1 0 -6.813425 -3.772087 -1.048445 44 1 0 -5.399927 -2.865721 -0.658220 45 1 0 3.430762 2.739375 -1.281936 46 6 0 2.875556 0.689550 -0.852788 47 1 0 2.184849 0.170019 -0.181301 48 1 0 2.531591 0.489106 -1.877275 49 6 0 4.263843 0.124950 -0.687458 50 6 0 5.293479 0.622980 -1.661608 51 1 0 5.570887 1.660989 -1.448373 52 1 0 6.208273 0.030324 -1.659904 53 1 0 4.890169 0.607308 -2.679522 54 6 0 4.502354 -0.767337 0.287683 55 1 0 3.672445 -1.066951 0.924662 56 6 0 5.796759 -1.421253 0.605470 57 1 0 6.036499 -1.342630 1.666337 58 1 0 6.633362 -1.035277 0.027805 59 17 0 5.730100 -3.207626 0.271213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2650766 0.0879083 0.0720845 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7448746687 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000058 0.000027 0.000008 Rot= 1.000000 -0.000053 0.000004 -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) = -1298.96089718 A.U. after 10 cycles NFock= 10 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 0.12343567D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042136 -0.000028587 0.000008517 2 6 -0.000008454 -0.000003603 0.000009733 3 6 0.000005386 0.000005833 0.000003962 4 6 -0.000000257 0.000001396 0.000010057 5 6 0.000004899 0.000015872 0.000009076 6 6 -0.000048962 0.000029757 -0.000014009 7 1 0.000001492 -0.000002083 -0.000002101 8 1 0.000001493 0.000000231 -0.000002617 9 1 0.000000570 0.000000392 0.000001214 10 1 0.000011313 -0.000019775 -0.000001791 11 1 -0.000004237 -0.000000365 0.000012804 12 1 0.000006482 0.000002640 -0.000001090 13 6 0.000009762 -0.000050127 0.000000587 14 1 -0.000002595 0.000000767 0.000001906 15 1 0.000029134 0.000006224 -0.000006990 16 1 -0.000017754 0.000046203 0.000002583 17 6 0.000001722 -0.000022281 -0.000011154 18 1 0.000007193 0.000026726 0.000004409 19 1 -0.000016346 0.000000537 -0.000003797 20 1 0.000014582 -0.000010989 0.000010357 21 6 -0.000012660 0.000033959 -0.000012946 22 1 0.000008195 -0.000015451 0.000008030 23 1 -0.000003541 -0.000022730 -0.000000942 24 1 0.000012790 0.000010369 -0.000003221 25 6 -0.000001340 0.000004817 -0.000000722 26 1 -0.000001002 0.000000249 0.000000612 27 1 -0.000001175 -0.000000203 -0.000000637 28 6 -0.000000964 0.000000349 -0.000004615 29 1 0.000000303 -0.000002216 0.000001389 30 1 -0.000001427 -0.000000634 -0.000002672 31 6 0.000008394 -0.000002510 0.000008946 32 1 -0.000005335 -0.000001810 -0.000019779 33 6 -0.000001881 -0.000002510 -0.000007550 34 6 0.000021750 -0.000006533 0.000018170 35 1 0.000003533 0.000002990 0.000007252 36 1 -0.000032483 0.000011034 -0.000007771 37 1 -0.000002202 -0.000003736 -0.000001978 38 6 -0.000009715 -0.000000569 -0.000002133 39 1 0.000004995 0.000006704 0.000011813 40 7 -0.000072621 0.000009584 0.000007521 41 1 -0.000006913 -0.000003290 -0.000007382 42 1 0.000018478 0.000043543 -0.000076627 43 1 0.000082426 -0.000020886 0.000039819 44 1 -0.000020797 -0.000031209 0.000024995 45 1 0.000005306 0.000008047 -0.000011209 46 6 0.000008501 0.000007674 0.000001870 47 1 -0.000012798 -0.000010983 0.000017527 48 1 -0.000007590 -0.000004745 -0.000016479 49 6 0.000008270 -0.000018183 0.000017471 50 6 0.000028961 0.000022250 -0.000003096 51 1 -0.000015941 -0.000046527 -0.000017587 52 1 -0.000023011 0.000022731 -0.000001961 53 1 0.000007229 0.000001945 0.000042017 54 6 -0.000012433 0.000030236 -0.000036856 55 1 -0.000003054 0.000001250 -0.000001252 56 6 -0.000030804 -0.000004797 -0.000035508 57 1 0.000015704 0.000003500 0.000072625 58 1 0.000029217 0.000027096 -0.000023259 59 17 -0.000021927 -0.000047570 -0.000015526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082426 RMS 0.000019944 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 = 0.07342 NET REACTION COORDINATE UP TO THIS POINT = 22.63094 # 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 -5.214451 -0.742485 -0.487767 2 6 0 -1.925717 1.321670 0.029723 3 6 0 -1.945854 0.259050 0.849332 4 6 0 -1.793350 -1.132209 0.283822 5 6 0 -3.093266 -1.974801 0.293388 6 6 0 -4.091429 -1.467541 -0.708201 7 1 0 -1.799546 1.119477 -1.035184 8 1 0 -1.417593 -1.079278 -0.743017 9 1 0 -1.042418 -1.682726 0.863402 10 1 0 -2.812291 -3.007485 0.043550 11 1 0 -3.507587 -1.996189 1.305732 12 1 0 -3.785427 -1.580289 -1.751203 13 6 0 -6.002059 -0.180378 -1.638253 14 1 0 -5.607093 -0.491148 -2.607473 15 1 0 -7.062254 -0.451551 -1.579366 16 1 0 -5.971782 0.914150 -1.602385 17 6 0 -5.735888 -0.381994 0.872763 18 1 0 -5.602817 0.693189 1.033109 19 1 0 -6.812294 -0.570103 0.949844 20 1 0 -5.227169 -0.895317 1.688435 21 6 0 -2.061432 0.332197 2.346912 22 1 0 -1.156383 -0.065048 2.821369 23 1 0 -2.212884 1.347061 2.713289 24 1 0 -2.895237 -0.273142 2.721130 25 6 0 -2.007724 2.777931 0.371579 26 1 0 -2.962738 3.182015 0.008814 27 1 0 -2.004609 2.935746 1.452798 28 6 0 -0.878321 3.598530 -0.285241 29 1 0 -0.972521 3.523809 -1.374080 30 1 0 -1.038074 4.653956 -0.029360 31 6 0 1.366427 2.694959 -0.786832 32 1 0 1.001524 2.616182 -1.812121 33 6 0 0.514010 3.184848 0.126512 34 6 0 0.839606 3.378388 1.580742 35 1 0 0.226406 2.727843 2.214331 36 1 0 1.883536 3.171064 1.814446 37 1 0 0.626639 4.408468 1.888042 38 6 0 2.768820 2.205460 -0.590033 39 1 0 3.133516 2.417103 0.418272 40 7 0 -5.871264 -3.842149 -0.651092 41 1 0 -5.319055 -4.499581 -1.202777 42 1 0 -5.937120 -4.184882 0.307408 43 1 0 -6.807734 -3.775854 -1.049435 44 1 0 -5.394895 -2.869246 -0.660402 45 1 0 3.431616 2.740220 -1.280983 46 6 0 2.875639 0.690448 -0.852636 47 1 0 2.184220 0.171011 -0.181794 48 1 0 2.532289 0.490472 -1.877394 49 6 0 4.263579 0.125041 -0.686525 50 6 0 5.294130 0.623017 -1.659594 51 1 0 5.568514 1.662001 -1.448527 52 1 0 6.210207 0.032741 -1.654776 53 1 0 4.892797 0.604066 -2.677995 54 6 0 4.500668 -0.768121 0.288014 55 1 0 3.669878 -1.067612 0.923900 56 6 0 5.794141 -1.423834 0.606331 57 1 0 6.032432 -1.348087 1.668049 58 1 0 6.632044 -1.037144 0.030750 59 17 0 5.726153 -3.209796 0.267899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2647520 0.0879659 0.0720993 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6872323917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000162 0.000015 0.000055 Rot= 1.000000 -0.000040 0.000019 -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) = -1298.96089769 A.U. after 10 cycles NFock= 10 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 0.12305816D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050204 0.000028966 0.000002083 2 6 0.000014860 0.000074959 -0.000058024 3 6 -0.000020329 -0.000064334 0.000037985 4 6 -0.000000491 0.000001171 -0.000007805 5 6 0.000002022 -0.000020148 -0.000026422 6 6 0.000174832 -0.000007194 0.000059780 7 1 -0.000005386 0.000000071 -0.000020967 8 1 -0.000000099 -0.000003880 0.000000113 9 1 -0.000005358 0.000000169 -0.000002768 10 1 -0.000026467 0.000057821 0.000009034 11 1 0.000004001 -0.000004139 -0.000015223 12 1 -0.000023763 -0.000013227 0.000020615 13 6 -0.000032113 0.000243041 0.000042973 14 1 0.000029295 0.000001308 -0.000037752 15 1 -0.000015370 -0.000032575 0.000006098 16 1 0.000011130 -0.000195645 -0.000017852 17 6 -0.000041963 0.000004756 0.000000535 18 1 0.000003247 -0.000031607 -0.000005258 19 1 0.000043378 0.000008037 -0.000000340 20 1 -0.000004318 0.000007647 0.000006075 21 6 0.000159715 -0.000154036 0.000132734 22 1 -0.000150930 0.000114237 -0.000089483 23 1 0.000023349 0.000029296 0.000008873 24 1 -0.000041896 -0.000012086 -0.000006908 25 6 0.000008873 -0.000008544 -0.000014162 26 1 -0.000011061 0.000000236 -0.000004338 27 1 -0.000000491 -0.000003618 0.000009655 28 6 -0.000004978 -0.000002051 -0.000000998 29 1 -0.000008772 -0.000003486 -0.000012625 30 1 0.000000314 -0.000004462 0.000001753 31 6 -0.000006467 0.000008441 -0.000030038 32 1 0.000003923 -0.000009988 0.000016449 33 6 -0.000016816 -0.000002156 -0.000053775 34 6 0.000051575 0.000014855 0.000027702 35 1 -0.000007413 -0.000025172 0.000019517 36 1 -0.000031414 0.000003787 0.000014203 37 1 0.000008339 0.000010227 0.000005928 38 6 -0.000007980 0.000006591 -0.000004108 39 1 0.000008623 0.000012107 0.000032124 40 7 0.000217964 -0.000254861 -0.000088463 41 1 -0.000141234 0.000197996 0.000145970 42 1 -0.000019588 -0.000021468 0.000000439 43 1 -0.000139576 -0.000027517 -0.000031821 44 1 0.000079533 0.000090885 -0.000049181 45 1 0.000007176 0.000011640 -0.000014119 46 6 0.000023200 -0.000002213 0.000012022 47 1 -0.000005078 -0.000012711 0.000011986 48 1 -0.000009932 -0.000012900 -0.000034180 49 6 -0.000017359 0.000063079 -0.000036506 50 6 -0.000059294 -0.000016159 0.000049894 51 1 0.000028457 0.000101325 0.000037211 52 1 0.000071813 -0.000060833 0.000005506 53 1 -0.000039307 -0.000011573 -0.000114048 54 6 0.000033471 -0.000095915 0.000091326 55 1 0.000002944 -0.000007096 0.000008344 56 6 0.000012457 -0.000019333 0.000077191 57 1 -0.000037798 0.000002134 -0.000138783 58 1 -0.000041393 -0.000045476 0.000024783 59 17 0.000000143 0.000091618 -0.000002953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254861 RMS 0.000060396 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 = 0.14845 NET REACTION COORDINATE UP TO THIS POINT = 22.77939 # 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 -5.214413 -0.744159 -0.488176 2 6 0 -1.924165 1.323601 0.030278 3 6 0 -1.946652 0.261588 0.850945 4 6 0 -1.791897 -1.129899 0.286750 5 6 0 -3.091390 -1.972830 0.294520 6 6 0 -4.088475 -1.465447 -0.707668 7 1 0 -1.794728 1.120547 -1.034182 8 1 0 -1.414146 -1.077494 -0.739394 9 1 0 -1.041851 -1.679588 0.868269 10 1 0 -2.809926 -3.005094 0.044310 11 1 0 -3.506765 -1.994885 1.306399 12 1 0 -3.780932 -1.576258 -1.750386 13 6 0 -6.001773 -0.182104 -1.639103 14 1 0 -5.603954 -0.490107 -2.608219 15 1 0 -7.061374 -0.456618 -1.582587 16 1 0 -5.974012 0.911898 -1.601315 17 6 0 -5.739253 -0.387347 0.872128 18 1 0 -5.606911 0.687276 1.035546 19 1 0 -6.815548 -0.576008 0.946264 20 1 0 -5.232543 -0.902485 1.687912 21 6 0 -2.067229 0.335731 2.348372 22 1 0 -1.164666 -0.062001 2.825857 23 1 0 -2.217586 1.351526 2.713128 24 1 0 -2.903883 -0.267312 2.720330 25 6 0 -2.007549 2.780086 0.370653 26 1 0 -2.962271 3.183410 0.006192 27 1 0 -2.006022 2.938882 1.451766 28 6 0 -0.877540 3.600471 -0.285336 29 1 0 -0.971224 3.526078 -1.374275 30 1 0 -1.036958 4.655904 -0.029236 31 6 0 1.367219 2.696309 -0.786005 32 1 0 1.003098 2.618516 -1.811589 33 6 0 0.514367 3.185908 0.127079 34 6 0 0.838993 3.378105 1.581804 35 1 0 0.224088 2.728135 2.214452 36 1 0 1.882316 3.168940 1.816524 37 1 0 0.627479 4.408414 1.889430 38 6 0 2.769097 2.205611 -0.588423 39 1 0 3.132503 2.414589 0.421008 40 7 0 -5.861183 -3.844802 -0.651356 41 1 0 -5.310530 -4.498276 -1.208043 42 1 0 -5.917967 -4.190039 0.306893 43 1 0 -6.801720 -3.783228 -1.042184 44 1 0 -5.388600 -2.869536 -0.662953 45 1 0 3.433276 2.741637 -1.277189 46 6 0 2.875215 0.691050 -0.854542 47 1 0 2.182412 0.170447 -0.185949 48 1 0 2.533290 0.493756 -1.880401 49 6 0 4.262526 0.124464 -0.687610 50 6 0 5.294450 0.622947 -1.659002 51 1 0 5.569453 1.661674 -1.446382 52 1 0 6.210138 0.031857 -1.653672 53 1 0 4.894319 0.605284 -2.678116 54 6 0 4.498084 -0.770064 0.286145 55 1 0 3.666565 -1.069946 0.920848 56 6 0 5.791124 -1.425924 0.605200 57 1 0 6.028436 -1.349978 1.666709 58 1 0 6.629329 -1.039329 0.030355 59 17 0 5.723972 -3.211299 0.266418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2645496 0.0880182 0.0721222 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7372885880 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000101 -0.000001 0.000049 Rot= 1.000000 -0.000047 0.000015 -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) = -1298.96089808 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12377817D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120814 -0.000051007 0.000001637 2 6 -0.000008636 -0.000095249 0.000071778 3 6 0.000001143 0.000091359 -0.000022944 4 6 0.000014971 0.000013090 0.000031176 5 6 -0.000005252 0.000037242 0.000050374 6 6 -0.000258192 0.000079290 -0.000062703 7 1 -0.000004217 -0.000003693 0.000062684 8 1 -0.000004921 -0.000001080 0.000010009 9 1 -0.000003490 -0.000000668 -0.000006556 10 1 0.000024392 -0.000075002 -0.000010405 11 1 0.000003070 -0.000001534 -0.000005149 12 1 0.000020118 0.000019793 0.000006207 13 6 0.000077907 -0.000192912 -0.000005324 14 1 -0.000030859 0.000009980 0.000049361 15 1 0.000085582 0.000020419 -0.000001664 16 1 -0.000038751 0.000140646 0.000005773 17 6 0.000050273 -0.000091912 -0.000039045 18 1 0.000014524 0.000095664 0.000007240 19 1 -0.000085666 -0.000012567 -0.000012571 20 1 0.000035332 -0.000007572 -0.000001931 21 6 -0.000117188 0.000173854 -0.000131206 22 1 0.000096763 -0.000089327 0.000064903 23 1 -0.000014074 -0.000072723 -0.000014411 24 1 0.000068007 0.000025076 -0.000038502 25 6 -0.000005165 0.000017580 0.000001278 26 1 0.000005044 -0.000005380 0.000002805 27 1 -0.000001107 -0.000008297 -0.000010008 28 6 0.000012192 0.000011863 -0.000008209 29 1 0.000002996 -0.000002103 0.000008980 30 1 -0.000001956 -0.000010370 -0.000002481 31 6 0.000016468 -0.000002262 0.000016534 32 1 -0.000005443 -0.000004928 -0.000020915 33 6 -0.000007565 0.000005555 -0.000000717 34 6 0.000003329 0.000000340 0.000012589 35 1 0.000010245 0.000010872 -0.000007526 36 1 -0.000022103 0.000003624 -0.000005002 37 1 0.000000008 -0.000008545 0.000006783 38 6 0.000009879 -0.000003811 0.000005582 39 1 -0.000009853 -0.000003132 -0.000034368 40 7 -0.000406701 0.000063868 0.000012699 41 1 0.000153321 -0.000189307 -0.000183554 42 1 0.000028693 0.000080575 -0.000016668 43 1 0.000307330 0.000053369 0.000112403 44 1 -0.000093461 -0.000033083 0.000079192 45 1 -0.000021497 -0.000018364 0.000014162 46 6 -0.000012387 0.000017051 -0.000011964 47 1 0.000011637 0.000011532 -0.000004993 48 1 0.000005436 0.000002280 0.000029776 49 6 -0.000021875 0.000015104 -0.000015833 50 6 0.000005396 0.000032365 -0.000007632 51 1 -0.000010968 -0.000029270 0.000000209 52 1 0.000017335 0.000000076 -0.000011396 53 1 -0.000000664 0.000002525 0.000017273 54 6 -0.000020728 0.000036046 -0.000032723 55 1 -0.000013866 -0.000009787 0.000013680 56 6 -0.000024588 0.000001936 -0.000060720 57 1 0.000040705 -0.000001133 0.000133973 58 1 0.000047184 0.000047953 -0.000024430 59 17 -0.000038918 -0.000095910 -0.000017511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406701 RMS 0.000066674 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 = 0.14450 NET REACTION COORDINATE UP TO THIS POINT = 22.92388 # 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 -5.214571 -0.746060 -0.486392 2 6 0 -1.924108 1.325462 0.030461 3 6 0 -1.947207 0.264410 0.852034 4 6 0 -1.792048 -1.127918 0.289932 5 6 0 -3.090996 -1.971866 0.298235 6 6 0 -4.088262 -1.466078 -0.704965 7 1 0 -1.793983 1.121191 -1.033476 8 1 0 -1.413890 -1.076824 -0.736100 9 1 0 -1.041956 -1.676418 0.872510 10 1 0 -2.808392 -3.004395 0.049290 11 1 0 -3.506705 -1.993324 1.309990 12 1 0 -3.778523 -1.575096 -1.747207 13 6 0 -6.000097 -0.183850 -1.638124 14 1 0 -5.600211 -0.490344 -2.606843 15 1 0 -7.059476 -0.459761 -1.584096 16 1 0 -5.974475 0.910513 -1.598790 17 6 0 -5.742336 -0.391502 0.873266 18 1 0 -5.613574 0.683832 1.037651 19 1 0 -6.818572 -0.583606 0.945345 20 1 0 -5.235019 -0.905918 1.689289 21 6 0 -2.068962 0.340364 2.348868 22 1 0 -1.167164 -0.058160 2.828052 23 1 0 -2.219698 1.356079 2.712967 24 1 0 -2.906029 -0.262206 2.720067 25 6 0 -2.007231 2.782388 0.369261 26 1 0 -2.961532 3.185633 0.003646 27 1 0 -2.006602 2.942131 1.450202 28 6 0 -0.876489 3.602002 -0.286574 29 1 0 -0.969788 3.527347 -1.375487 30 1 0 -1.035612 4.657547 -0.030848 31 6 0 1.367991 2.697086 -0.786622 32 1 0 1.003960 2.619137 -1.812192 33 6 0 0.515145 3.187054 0.126251 34 6 0 0.839580 3.379269 1.581040 35 1 0 0.221906 2.731884 2.213713 36 1 0 1.881932 3.166420 1.816659 37 1 0 0.631577 4.410609 1.888030 38 6 0 2.769734 2.206195 -0.588963 39 1 0 3.133124 2.415356 0.420260 40 7 0 -5.856875 -3.850064 -0.657040 41 1 0 -5.311226 -4.497811 -1.227874 42 1 0 -5.902933 -4.204675 0.298740 43 1 0 -6.800732 -3.782097 -1.037327 44 1 0 -5.385432 -2.874428 -0.663110 45 1 0 3.433925 2.741893 -1.277746 46 6 0 2.875738 0.691792 -0.854849 47 1 0 2.182491 0.171399 -0.186701 48 1 0 2.534469 0.494495 -1.880788 49 6 0 4.262784 0.124973 -0.687079 50 6 0 5.296467 0.625913 -1.655576 51 1 0 5.576683 1.661710 -1.434811 52 1 0 6.209409 0.030202 -1.655423 53 1 0 4.895535 0.618173 -2.674658 54 6 0 4.496844 -0.771444 0.285401 55 1 0 3.664270 -1.072757 0.918223 56 6 0 5.789366 -1.428138 0.605338 57 1 0 6.025415 -1.354130 1.667613 58 1 0 6.628606 -1.040832 0.032141 59 17 0 5.721485 -3.213358 0.264119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2642692 0.0880436 0.0721162 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5898180059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000115 0.000035 0.000040 Rot= 1.000000 -0.000041 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) = -1298.96089728 A.U. after 10 cycles NFock= 10 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 0.12347028D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243334 0.000101066 0.000050213 2 6 0.000028282 0.000070488 -0.000025119 3 6 -0.000003696 -0.000033373 0.000004634 4 6 -0.000008450 0.000003990 -0.000009999 5 6 -0.000011811 -0.000065014 -0.000020336 6 6 0.000403938 -0.000163400 0.000055009 7 1 0.000005323 -0.000004495 -0.000082815 8 1 0.000005034 -0.000001279 -0.000014582 9 1 0.000001269 0.000000477 -0.000004630 10 1 -0.000021815 0.000071565 0.000010715 11 1 0.000003312 0.000000080 -0.000018232 12 1 -0.000013888 -0.000012401 -0.000012982 13 6 -0.000147561 0.000094143 -0.000047588 14 1 -0.000000390 0.000046168 0.000047418 15 1 0.000068344 0.000006583 0.000000519 16 1 0.000006626 -0.000092720 -0.000037636 17 6 -0.000095085 0.000092255 0.000057229 18 1 -0.000022557 -0.000177664 -0.000028061 19 1 0.000170611 0.000039719 0.000024325 20 1 -0.000060075 0.000047625 -0.000040591 21 6 0.000085894 -0.000131789 0.000123575 22 1 -0.000071998 0.000066456 -0.000054638 23 1 0.000016593 0.000080512 0.000011410 24 1 -0.000062225 -0.000037086 0.000040466 25 6 0.000000105 -0.000015065 -0.000007900 26 1 0.000002555 -0.000003232 0.000003388 27 1 0.000003258 0.000004687 0.000008184 28 6 -0.000020606 -0.000010623 0.000009576 29 1 -0.000007617 -0.000003775 -0.000014886 30 1 -0.000001033 0.000005176 0.000000522 31 6 0.000008065 -0.000004679 0.000005868 32 1 -0.000018299 0.000000159 -0.000042569 33 6 -0.000000911 0.000004056 0.000047019 34 6 -0.000040310 0.000026662 0.000045178 35 1 0.000026872 0.000032531 -0.000024891 36 1 -0.000003067 0.000009313 -0.000011157 37 1 0.000003479 -0.000073117 -0.000032077 38 6 -0.000034599 0.000008761 -0.000005987 39 1 0.000025970 0.000017338 0.000070098 40 7 0.000699993 -0.000307614 -0.000198352 41 1 -0.000566149 0.000578227 0.000566665 42 1 -0.000054339 0.000038681 -0.000387082 43 1 -0.000132915 -0.000191516 0.000022454 44 1 0.000074115 -0.000087609 -0.000036179 45 1 0.000037648 0.000039462 -0.000043732 46 6 0.000015490 -0.000014132 0.000015267 47 1 -0.000023079 -0.000026892 0.000026805 48 1 -0.000020057 -0.000014917 -0.000055582 49 6 0.000045598 -0.000042046 0.000042419 50 6 0.000030911 0.000037336 -0.000023163 51 1 -0.000029565 -0.000109068 -0.000044514 52 1 -0.000079356 0.000057152 0.000001116 53 1 0.000049661 -0.000001349 0.000127059 54 6 -0.000018231 0.000010839 -0.000016285 55 1 0.000035858 0.000029384 -0.000031018 56 6 0.000018309 -0.000002887 0.000049419 57 1 -0.000019703 0.000017781 -0.000090996 58 1 -0.000035333 -0.000027342 0.000018372 59 17 -0.000005059 0.000016412 -0.000021348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699993 RMS 0.000117252 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 = 0.14146 NET REACTION COORDINATE UP TO THIS POINT = 23.06534 # 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 -5.215776 -0.748648 -0.485803 2 6 0 -1.922253 1.327067 0.031125 3 6 0 -1.948005 0.266804 0.854025 4 6 0 -1.791248 -1.125978 0.293452 5 6 0 -3.089857 -1.970305 0.299964 6 6 0 -4.085874 -1.464493 -0.704144 7 1 0 -1.789241 1.121750 -1.032468 8 1 0 -1.411154 -1.075541 -0.731943 9 1 0 -1.042009 -1.673666 0.877912 10 1 0 -2.806512 -3.002478 0.051041 11 1 0 -3.506832 -1.992105 1.311186 12 1 0 -3.774126 -1.570844 -1.746106 13 6 0 -6.002203 -0.186771 -1.637158 14 1 0 -5.600803 -0.489865 -2.605954 15 1 0 -7.060374 -0.466188 -1.583946 16 1 0 -5.979930 0.907379 -1.596302 17 6 0 -5.745738 -0.397384 0.873900 18 1 0 -5.617450 0.676930 1.040751 19 1 0 -6.821355 -0.589699 0.944581 20 1 0 -5.240047 -0.913265 1.689613 21 6 0 -2.074018 0.344552 2.350809 22 1 0 -1.174511 -0.055200 2.832639 23 1 0 -2.222606 1.361903 2.712492 24 1 0 -2.914312 -0.254782 2.721149 25 6 0 -2.006481 2.784313 0.368152 26 1 0 -2.960645 3.186745 0.001289 27 1 0 -2.006775 2.945545 1.448909 28 6 0 -0.875572 3.603379 -0.287841 29 1 0 -0.968626 3.528141 -1.376752 30 1 0 -1.034394 4.659144 -0.032786 31 6 0 1.368761 2.697750 -0.787170 32 1 0 1.004919 2.619819 -1.812914 33 6 0 0.515860 3.188151 0.125463 34 6 0 0.840137 3.381055 1.580121 35 1 0 0.221308 2.735381 2.213212 36 1 0 1.882151 3.166889 1.816112 37 1 0 0.633672 4.412909 1.885818 38 6 0 2.770333 2.206492 -0.589079 39 1 0 3.133425 2.415282 0.420459 40 7 0 -5.850112 -3.851216 -0.660799 41 1 0 -5.305674 -4.497273 -1.230783 42 1 0 -5.893895 -4.206766 0.293585 43 1 0 -6.795359 -3.789198 -1.038443 44 1 0 -5.380738 -2.874929 -0.667279 45 1 0 3.435125 2.742174 -1.277527 46 6 0 2.875894 0.692043 -0.855322 47 1 0 2.181773 0.171579 -0.187970 48 1 0 2.535544 0.495271 -1.881802 49 6 0 4.262631 0.124764 -0.686602 50 6 0 5.297955 0.627642 -1.652346 51 1 0 5.583870 1.660290 -1.424183 52 1 0 6.207722 0.027100 -1.657325 53 1 0 4.896169 0.629616 -2.671026 54 6 0 4.495429 -0.773297 0.284516 55 1 0 3.662180 -1.075492 0.915896 56 6 0 5.787658 -1.430415 0.604648 57 1 0 6.023197 -1.357014 1.666969 58 1 0 6.627158 -1.042818 0.032121 59 17 0 5.719790 -3.215299 0.262003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2640721 0.0880632 0.0721138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5152209458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000059 0.000042 0.000064 Rot= 1.000000 -0.000018 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) = -1298.96089681 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12294704D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444726 -0.000157768 -0.000058909 2 6 -0.000027927 -0.000125008 0.000089436 3 6 -0.000029607 0.000094170 -0.000045819 4 6 0.000027850 0.000025142 0.000022261 5 6 0.000032761 0.000053619 0.000042389 6 6 -0.000414000 0.000190754 0.000088914 7 1 0.000000513 -0.000004697 0.000072686 8 1 -0.000002207 -0.000003834 0.000013190 9 1 -0.000004962 -0.000006697 -0.000009847 10 1 0.000002598 -0.000035408 -0.000012723 11 1 0.000009406 -0.000007051 -0.000027209 12 1 -0.000047934 0.000008294 0.000015992 13 6 0.000062590 0.000035910 0.000092205 14 1 0.000069183 -0.000077533 -0.000137399 15 1 -0.000124939 -0.000031988 -0.000030036 16 1 -0.000008805 0.000060643 0.000035015 17 6 0.000104950 -0.000215463 -0.000083394 18 1 0.000044611 0.000272016 0.000026172 19 1 -0.000251952 -0.000041090 -0.000030109 20 1 0.000103660 -0.000056032 0.000086748 21 6 -0.000178553 0.000184205 -0.000032208 22 1 0.000026111 -0.000034863 0.000043307 23 1 0.000027646 -0.000202307 -0.000025607 24 1 0.000163124 0.000082098 -0.000100121 25 6 -0.000000788 0.000014395 -0.000004439 26 1 -0.000004726 -0.000010930 0.000004742 27 1 0.000002462 -0.000016405 -0.000013579 28 6 0.000018296 0.000017024 -0.000010147 29 1 -0.000007941 -0.000003395 -0.000005208 30 1 -0.000005015 -0.000004124 0.000003404 31 6 -0.000005462 0.000014077 -0.000019509 32 1 0.000004874 -0.000004457 0.000020271 33 6 0.000009212 0.000006604 -0.000029737 34 6 0.000034435 -0.000014190 -0.000012755 35 1 -0.000006778 -0.000017135 0.000012890 36 1 -0.000019197 0.000007473 0.000000803 37 1 -0.000013590 0.000029728 0.000018031 38 6 0.000013477 0.000006814 0.000001251 39 1 -0.000002309 0.000003840 -0.000002403 40 7 -0.000439153 0.000204015 0.000083409 41 1 0.000575853 -0.000496098 -0.000554900 42 1 0.000036807 -0.000116239 0.000604033 43 1 -0.000145777 0.000219723 -0.000107843 44 1 -0.000037505 0.000179429 -0.000033539 45 1 -0.000014870 -0.000007918 0.000010204 46 6 -0.000006657 -0.000006218 -0.000001430 47 1 0.000019004 0.000010425 -0.000011646 48 1 -0.000001086 -0.000005987 0.000017655 49 6 0.000005029 0.000034508 -0.000013586 50 6 0.000040353 0.000051325 -0.000031825 51 1 -0.000040876 -0.000103564 -0.000036463 52 1 -0.000066171 0.000058259 -0.000004429 53 1 0.000049789 -0.000015235 0.000086089 54 6 -0.000000512 -0.000034323 0.000016390 55 1 0.000005237 -0.000002751 -0.000000139 56 6 -0.000006172 -0.000004092 0.000002114 57 1 -0.000000152 0.000000325 -0.000015555 58 1 -0.000008802 -0.000005099 0.000002931 59 17 -0.000010132 0.000003084 -0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604033 RMS 0.000121655 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 = 0.13642 NET REACTION COORDINATE UP TO THIS POINT = 23.20176 # 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 -5.215858 -0.749258 -0.485019 2 6 0 -1.921499 1.328355 0.031806 3 6 0 -1.948715 0.269066 0.855415 4 6 0 -1.790734 -1.124147 0.296432 5 6 0 -3.089308 -1.968522 0.301194 6 6 0 -4.085543 -1.462657 -0.702675 7 1 0 -1.785598 1.121969 -1.031137 8 1 0 -1.408189 -1.074662 -0.728065 9 1 0 -1.042930 -1.671354 0.883216 10 1 0 -2.805495 -3.000367 0.051525 11 1 0 -3.506752 -1.991495 1.312049 12 1 0 -3.773025 -1.566908 -1.744533 13 6 0 -6.002586 -0.188269 -1.637227 14 1 0 -5.595988 -0.488535 -2.605878 15 1 0 -7.060676 -0.472749 -1.588219 16 1 0 -5.985111 0.906256 -1.593497 17 6 0 -5.749985 -0.402494 0.874314 18 1 0 -5.626356 0.672853 1.043906 19 1 0 -6.826004 -0.599477 0.941142 20 1 0 -5.243959 -0.918482 1.690346 21 6 0 -2.078370 0.348244 2.351559 22 1 0 -1.180645 -0.052098 2.836848 23 1 0 -2.227738 1.364954 2.712844 24 1 0 -2.919206 -0.250570 2.719464 25 6 0 -2.005930 2.785981 0.367179 26 1 0 -2.959983 3.187946 -0.000410 27 1 0 -2.006540 2.948295 1.447717 28 6 0 -0.874740 3.604425 -0.289245 29 1 0 -0.967615 3.528434 -1.378131 30 1 0 -1.033495 4.660374 -0.034982 31 6 0 1.369788 2.698537 -0.787429 32 1 0 1.006624 2.620622 -1.813355 33 6 0 0.516506 3.189250 0.124660 34 6 0 0.840101 3.382431 1.579372 35 1 0 0.221430 2.736553 2.212166 36 1 0 1.882045 3.169054 1.815801 37 1 0 0.632895 4.414069 1.884936 38 6 0 2.770987 2.206567 -0.588296 39 1 0 3.133060 2.414169 0.421917 40 7 0 -5.843513 -3.853645 -0.662433 41 1 0 -5.303954 -4.491655 -1.251072 42 1 0 -5.868504 -4.219369 0.291344 43 1 0 -6.796223 -3.787684 -1.024003 44 1 0 -5.377421 -2.874761 -0.667795 45 1 0 3.436875 2.742611 -1.275460 46 6 0 2.876020 0.692257 -0.855884 47 1 0 2.181116 0.171469 -0.189677 48 1 0 2.536494 0.496603 -1.882847 49 6 0 4.262369 0.124313 -0.686525 50 6 0 5.299029 0.629035 -1.649774 51 1 0 5.588361 1.659249 -1.415892 52 1 0 6.206707 0.025637 -1.658205 53 1 0 4.897278 0.638016 -2.668185 54 6 0 4.494016 -0.775593 0.283144 55 1 0 3.660115 -1.079265 0.912890 56 6 0 5.786146 -1.432572 0.603569 57 1 0 6.021190 -1.359349 1.665873 58 1 0 6.625664 -1.044733 0.031446 59 17 0 5.718966 -3.217118 0.260536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2638981 0.0880789 0.0721095 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4354424396 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000046 0.000013 0.000031 Rot= 1.000000 -0.000021 0.000013 -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) = -1298.96088975 A.U. after 11 cycles NFock= 11 Conv=0.93D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12287546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834851 0.000270711 0.000095800 2 6 0.000098046 0.000128454 -0.000115442 3 6 -0.000005856 -0.000035307 0.000081986 4 6 -0.000006416 0.000005525 0.000051463 5 6 0.000023825 0.000013542 0.000019157 6 6 0.000571328 -0.000242415 -0.000174612 7 1 -0.000036880 0.000006240 0.000005708 8 1 -0.000026756 -0.000007087 -0.000010078 9 1 -0.000006129 -0.000006460 -0.000030425 10 1 0.000009774 -0.000063383 -0.000021994 11 1 -0.000015104 0.000002178 0.000070852 12 1 0.000047014 -0.000026293 -0.000030769 13 6 0.000001694 -0.000102715 -0.000251658 14 1 -0.000265359 0.000217677 0.000396327 15 1 0.000541070 0.000111469 0.000010981 16 1 -0.000027557 -0.000221344 -0.000072941 17 6 -0.000231892 0.000136310 0.000103028 18 1 -0.000046871 -0.000315119 -0.000055267 19 1 0.000377131 0.000100571 0.000045382 20 1 -0.000083637 0.000091494 -0.000113815 21 6 0.000240501 -0.000172547 0.000014381 22 1 -0.000048498 0.000053751 -0.000103074 23 1 -0.000009762 0.000217117 0.000025609 24 1 -0.000216659 -0.000143042 0.000070611 25 6 0.000007444 0.000007924 -0.000033931 26 1 -0.000012344 0.000004763 0.000001394 27 1 -0.000005391 -0.000008332 0.000026588 28 6 -0.000013328 -0.000001276 -0.000025919 29 1 -0.000006491 -0.000006249 0.000001459 30 1 -0.000005743 0.000005244 0.000008079 31 6 0.000023443 0.000000735 0.000016235 32 1 -0.000011545 -0.000010978 -0.000013281 33 6 -0.000002035 0.000008717 -0.000039273 34 6 0.000019678 0.000002776 -0.000050215 35 1 -0.000052471 -0.000080178 0.000069362 36 1 0.000058435 -0.000018935 0.000016452 37 1 -0.000028169 0.000096342 0.000025388 38 6 0.000020902 0.000002748 0.000013537 39 1 -0.000015161 -0.000004337 -0.000040244 40 7 0.000238622 -0.000724401 -0.000048844 41 1 -0.001009760 0.000856257 0.000930118 42 1 -0.000043277 0.000480793 -0.001428888 43 1 0.000919230 -0.000317690 0.000398802 44 1 -0.000093617 -0.000307813 0.000141963 45 1 -0.000028064 -0.000025947 0.000015323 46 6 0.000011887 0.000024288 -0.000005397 47 1 -0.000001926 0.000000808 0.000011722 48 1 0.000001683 0.000000571 0.000010969 49 6 -0.000032996 0.000006933 0.000003847 50 6 0.000023334 0.000037822 0.000034279 51 1 -0.000004098 0.000026358 -0.000022568 52 1 0.000021483 -0.000004702 0.000000334 53 1 -0.000008539 -0.000021757 -0.000035261 54 6 -0.000031323 -0.000000341 -0.000026534 55 1 -0.000008452 0.000005706 0.000023991 56 6 -0.000036512 -0.000017670 -0.000018339 57 1 0.000032101 0.000015027 0.000077444 58 1 0.000051116 0.000045141 -0.000020682 59 17 -0.000026273 -0.000097675 -0.000029124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428888 RMS 0.000229846 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 = 0.13687 NET REACTION COORDINATE UP TO THIS POINT = 23.33863 # 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 -5.217750 -0.751444 -0.484127 2 6 0 -1.919601 1.330184 0.032067 3 6 0 -1.949619 0.271541 0.856780 4 6 0 -1.790831 -1.122344 0.299743 5 6 0 -3.088993 -1.967140 0.305109 6 6 0 -4.084115 -1.462109 -0.700446 7 1 0 -1.781774 1.122737 -1.030345 8 1 0 -1.408089 -1.074094 -0.724693 9 1 0 -1.043024 -1.668476 0.887468 10 1 0 -2.804791 -2.999467 0.056941 11 1 0 -3.507169 -1.988678 1.315912 12 1 0 -3.768881 -1.564505 -1.741683 13 6 0 -6.001033 -0.189400 -1.637048 14 1 0 -5.595169 -0.487296 -2.605118 15 1 0 -7.057748 -0.473839 -1.589590 16 1 0 -5.984539 0.904485 -1.592018 17 6 0 -5.755118 -0.407196 0.874583 18 1 0 -5.633388 0.667555 1.045994 19 1 0 -6.830429 -0.605352 0.939664 20 1 0 -5.250277 -0.923811 1.690616 21 6 0 -2.083432 0.351982 2.352667 22 1 0 -1.188079 -0.049605 2.840707 23 1 0 -2.231121 1.370256 2.711813 24 1 0 -2.928259 -0.243977 2.718647 25 6 0 -2.004994 2.788122 0.365797 26 1 0 -2.958900 3.189329 -0.003065 27 1 0 -2.006625 2.951671 1.446200 28 6 0 -0.873566 3.606113 -0.290580 29 1 0 -0.966064 3.529687 -1.379479 30 1 0 -1.032021 4.662245 -0.036776 31 6 0 1.370751 2.699120 -0.787619 32 1 0 1.007996 2.621394 -1.813682 33 6 0 0.517339 3.190408 0.124015 34 6 0 0.840024 3.382701 1.579201 35 1 0 0.221938 2.734750 2.211005 36 1 0 1.882288 3.170560 1.815951 37 1 0 0.630950 4.413897 1.886070 38 6 0 2.771569 2.206383 -0.587942 39 1 0 3.132663 2.412358 0.422872 40 7 0 -5.837995 -3.856497 -0.665490 41 1 0 -5.300799 -4.493509 -1.252771 42 1 0 -5.863878 -4.222580 0.285091 43 1 0 -6.788648 -3.792190 -1.026670 44 1 0 -5.372865 -2.878387 -0.668422 45 1 0 3.438273 2.743176 -1.273606 46 6 0 2.876613 0.692560 -0.857764 47 1 0 2.180658 0.170805 -0.193444 48 1 0 2.538716 0.498642 -1.885575 49 6 0 4.262614 0.124283 -0.687185 50 6 0 5.301419 0.631391 -1.647159 51 1 0 5.594662 1.659186 -1.406606 52 1 0 6.206809 0.024585 -1.658801 53 1 0 4.900303 0.648349 -2.665884 54 6 0 4.492486 -0.777499 0.281210 55 1 0 3.657311 -1.082694 0.908660 56 6 0 5.784242 -1.434514 0.603347 57 1 0 6.017289 -1.362383 1.666322 58 1 0 6.624871 -1.045767 0.033223 59 17 0 5.717914 -3.218887 0.258675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2636885 0.0880884 0.0721003 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3220790196 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000027 0.000034 0.000073 Rot= 1.000000 -0.000011 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) = -1298.96089513 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12318738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701816 -0.000299552 0.000011121 2 6 -0.000030562 -0.000075241 0.000107958 3 6 -0.000000783 0.000060163 0.000016636 4 6 0.000017132 0.000007652 0.000051664 5 6 -0.000076343 -0.000029125 0.000027483 6 6 -0.000409430 0.000198517 0.000199466 7 1 0.000007972 -0.000015034 -0.000025677 8 1 0.000007890 -0.000003610 -0.000035037 9 1 0.000019054 -0.000006767 -0.000012107 10 1 -0.000010202 0.000048526 0.000011586 11 1 0.000020898 -0.000015078 -0.000082339 12 1 -0.000005825 0.000019660 -0.000013288 13 6 -0.000161868 0.000119202 0.000224814 14 1 0.000292843 -0.000132439 -0.000324078 15 1 -0.000405668 -0.000081727 0.000010108 16 1 0.000031718 0.000198103 0.000001234 17 6 -0.000021349 -0.000094871 -0.000048657 18 1 0.000035755 0.000018139 -0.000019393 19 1 -0.000007080 0.000002428 -0.000008981 20 1 0.000025793 0.000022715 0.000014490 21 6 -0.000312092 0.000130690 0.000015097 22 1 0.000004298 -0.000066538 0.000003388 23 1 0.000018233 -0.000128811 -0.000005366 24 1 0.000285671 0.000137718 -0.000075989 25 6 -0.000001519 0.000020898 -0.000011333 26 1 -0.000006954 -0.000009668 0.000008910 27 1 0.000000495 -0.000015143 -0.000005211 28 6 0.000030246 0.000019942 -0.000017215 29 1 -0.000004919 -0.000002881 0.000009070 30 1 -0.000005153 -0.000014840 0.000004239 31 6 0.000029837 0.000004230 0.000005650 32 1 -0.000013757 -0.000000717 -0.000032230 33 6 -0.000005152 0.000016598 0.000048468 34 6 -0.000058165 0.000021974 0.000053044 35 1 0.000054775 0.000052505 -0.000037669 36 1 -0.000023237 0.000010398 -0.000008062 37 1 0.000011108 -0.000097130 -0.000041125 38 6 -0.000004523 0.000005568 0.000019922 39 1 0.000004121 0.000003502 0.000008452 40 7 0.000327348 0.000358234 -0.000210762 41 1 0.000436350 -0.000358538 -0.000379841 42 1 -0.000049364 -0.000338260 0.000886488 43 1 -0.000821314 0.000100380 -0.000246324 44 1 0.000088718 0.000218676 -0.000084421 45 1 0.000007748 0.000009257 -0.000019161 46 6 0.000005544 0.000007402 -0.000025349 47 1 -0.000011838 -0.000007828 0.000014078 48 1 -0.000010530 -0.000004064 0.000001498 49 6 0.000020155 0.000011905 0.000000950 50 6 -0.000005723 0.000123715 0.000034992 51 1 -0.000050812 -0.000088949 -0.000049809 52 1 0.000029070 -0.000001586 -0.000008942 53 1 0.000015820 -0.000042001 0.000085076 54 6 -0.000026016 -0.000009558 -0.000017848 55 1 0.000032737 0.000029050 -0.000003399 56 6 -0.000004714 -0.000010039 0.000023924 57 1 0.000009716 0.000024815 -0.000019693 58 1 -0.000016238 -0.000001322 0.000007825 59 17 -0.000011731 -0.000051242 -0.000038325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886488 RMS 0.000153740 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 = 0.13021 NET REACTION COORDINATE UP TO THIS POINT = 23.46884 # 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 -5.217864 -0.752590 -0.483174 2 6 0 -1.918755 1.331360 0.032218 3 6 0 -1.950943 0.273881 0.858187 4 6 0 -1.791334 -1.120864 0.303356 5 6 0 -3.089635 -1.965736 0.307703 6 6 0 -4.083794 -1.460846 -0.698821 7 1 0 -1.777870 1.122639 -1.029656 8 1 0 -1.407125 -1.073840 -0.720641 9 1 0 -1.044201 -1.666073 0.892858 10 1 0 -2.804874 -2.998079 0.060389 11 1 0 -3.508692 -1.986922 1.318042 12 1 0 -3.765736 -1.560394 -1.739620 13 6 0 -6.001829 -0.190071 -1.636304 14 1 0 -5.587846 -0.482408 -2.604594 15 1 0 -7.058475 -0.481400 -1.594297 16 1 0 -5.991300 0.904300 -1.586627 17 6 0 -5.758343 -0.412101 0.875183 18 1 0 -5.637304 0.661931 1.049492 19 1 0 -6.833558 -0.610711 0.937229 20 1 0 -5.255840 -0.930718 1.691339 21 6 0 -2.088411 0.357385 2.353351 22 1 0 -1.195670 -0.047664 2.844238 23 1 0 -2.233281 1.376610 2.710787 24 1 0 -2.935042 -0.234887 2.718662 25 6 0 -2.004459 2.789781 0.364046 26 1 0 -2.958014 3.190559 -0.006276 27 1 0 -2.007094 2.954735 1.444230 28 6 0 -0.872260 3.606957 -0.292061 29 1 0 -0.964100 3.530154 -1.381007 30 1 0 -1.030293 4.663316 -0.038833 31 6 0 1.372136 2.699613 -0.787584 32 1 0 1.010422 2.622984 -1.814235 33 6 0 0.518105 3.190652 0.123677 34 6 0 0.839528 3.382353 1.579110 35 1 0 0.227399 2.728227 2.209795 36 1 0 1.883651 3.178846 1.814932 37 1 0 0.621852 4.410844 1.887702 38 6 0 2.772453 2.206112 -0.586700 39 1 0 3.131470 2.408836 0.425560 40 7 0 -5.833399 -3.859689 -0.668110 41 1 0 -5.298122 -4.491255 -1.265475 42 1 0 -5.847098 -4.232616 0.282330 43 1 0 -6.790497 -3.798270 -1.018416 44 1 0 -5.371782 -2.879264 -0.670951 45 1 0 3.440744 2.744787 -1.269450 46 6 0 2.877898 0.693028 -0.860738 47 1 0 2.179884 0.169215 -0.200077 48 1 0 2.543065 0.502315 -1.890215 49 6 0 4.263514 0.124424 -0.687834 50 6 0 5.304428 0.633459 -1.644443 51 1 0 5.595820 1.661070 -1.402463 52 1 0 6.210468 0.027881 -1.654312 53 1 0 4.906202 0.650757 -2.663884 54 6 0 4.491253 -0.779054 0.279432 55 1 0 3.654601 -1.085403 0.904280 56 6 0 5.782395 -1.436359 0.603659 57 1 0 6.013027 -1.365263 1.667169 58 1 0 6.624181 -1.046863 0.035890 59 17 0 5.717224 -3.220406 0.256852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635239 0.0880866 0.0720866 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1706265875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000041 0.000012 0.000062 Rot= 1.000000 -0.000013 0.000017 -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) = -1298.96089441 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12242038D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628780 0.000183468 0.000024844 2 6 0.000051446 0.000024594 -0.000064346 3 6 -0.000064255 0.000052780 -0.000023236 4 6 -0.000024612 0.000036083 0.000050247 5 6 0.000070123 0.000012640 0.000066326 6 6 0.000520545 -0.000242605 -0.000088504 7 1 -0.000032758 0.000001968 0.000040767 8 1 0.000002882 -0.000003725 -0.000004413 9 1 -0.000018505 -0.000018947 -0.000019557 10 1 -0.000019985 0.000021296 -0.000027914 11 1 0.000000072 -0.000016664 -0.000034250 12 1 -0.000077345 -0.000020192 0.000056931 13 6 0.000013623 -0.000141712 -0.000480229 14 1 -0.000403047 0.000225873 0.000572756 15 1 0.000606904 0.000142325 -0.000037339 16 1 -0.000034440 -0.000228455 -0.000052052 17 6 -0.000016594 -0.000222163 -0.000007015 18 1 0.000052930 0.000223969 0.000032888 19 1 -0.000128038 0.000000277 -0.000021877 20 1 0.000085094 0.000011216 0.000019389 21 6 0.000309379 0.000034342 0.000141362 22 1 -0.000133920 0.000141016 -0.000094748 23 1 0.000058290 -0.000120676 -0.000010097 24 1 -0.000212796 -0.000122379 0.000021638 25 6 -0.000000398 0.000030799 -0.000044912 26 1 0.000010242 -0.000012918 0.000021872 27 1 -0.000002521 -0.000020356 -0.000000893 28 6 0.000002613 0.000006394 -0.000032411 29 1 -0.000003483 -0.000012585 0.000021810 30 1 -0.000009331 -0.000032037 0.000007064 31 6 -0.000017225 0.000030307 -0.000013461 32 1 0.000007947 -0.000007515 0.000055894 33 6 -0.000003607 0.000005240 -0.000117333 34 6 0.000059566 -0.000010629 -0.000087345 35 1 -0.000079109 -0.000094281 0.000072598 36 1 0.000019461 -0.000018426 0.000014268 37 1 -0.000009132 0.000124924 0.000050906 38 6 0.000029972 0.000001979 0.000034040 39 1 -0.000003413 0.000007354 -0.000022343 40 7 -0.000385485 -0.000548716 0.000151204 41 1 -0.000369285 0.000326718 0.000279475 42 1 0.000040921 0.000371759 -0.000754853 43 1 0.000876772 -0.000014043 0.000246054 44 1 -0.000122038 -0.000093793 0.000058885 45 1 -0.000017471 -0.000012247 0.000006102 46 6 -0.000001234 -0.000001221 -0.000051542 47 1 0.000031173 0.000027103 -0.000001741 48 1 -0.000003641 -0.000005350 0.000045152 49 6 0.000015422 0.000018505 -0.000026477 50 6 -0.000030511 -0.000011126 0.000156611 51 1 0.000001083 0.000123307 0.000017006 52 1 0.000110487 -0.000078679 0.000015630 53 1 -0.000083676 -0.000035973 -0.000150719 54 6 -0.000009356 -0.000041604 -0.000005266 55 1 0.000017908 0.000010333 0.000018662 56 6 -0.000065825 -0.000011942 0.000004215 57 1 0.000020237 0.000009976 0.000022245 58 1 0.000016920 0.000014223 -0.000020865 59 17 -0.000020196 -0.000019807 -0.000031101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876772 RMS 0.000167581 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 = 0.13640 NET REACTION COORDINATE UP TO THIS POINT = 23.60525 # 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 -5.219339 -0.754034 -0.482204 2 6 0 -1.917980 1.332486 0.032959 3 6 0 -1.951850 0.275759 0.859866 4 6 0 -1.791319 -1.119323 0.306187 5 6 0 -3.088969 -1.964973 0.309440 6 6 0 -4.082858 -1.460341 -0.697084 7 1 0 -1.776036 1.122568 -1.028456 8 1 0 -1.405773 -1.072941 -0.717349 9 1 0 -1.044867 -1.664084 0.896952 10 1 0 -2.803540 -2.996657 0.061005 11 1 0 -3.508718 -1.987662 1.319243 12 1 0 -3.764918 -1.558651 -1.737699 13 6 0 -6.001562 -0.191023 -1.635816 14 1 0 -5.590428 -0.482417 -2.603198 15 1 0 -7.056716 -0.481424 -1.593705 16 1 0 -5.991225 0.902890 -1.586274 17 6 0 -5.761820 -0.415678 0.875899 18 1 0 -5.642390 0.659314 1.051758 19 1 0 -6.837518 -0.616129 0.935933 20 1 0 -5.258588 -0.934428 1.691912 21 6 0 -2.091716 0.359397 2.355020 22 1 0 -1.201323 -0.047122 2.847847 23 1 0 -2.234846 1.378451 2.712355 24 1 0 -2.941996 -0.230567 2.717795 25 6 0 -2.003626 2.791228 0.363143 26 1 0 -2.957337 3.191559 -0.006991 27 1 0 -2.005653 2.957153 1.443157 28 6 0 -0.871634 3.607395 -0.294349 29 1 0 -0.963368 3.528782 -1.383137 30 1 0 -1.029726 4.664031 -0.042649 31 6 0 1.373707 2.700980 -0.787932 32 1 0 1.013516 2.624980 -1.815070 33 6 0 0.518474 3.191594 0.122370 34 6 0 0.837673 3.381037 1.578773 35 1 0 0.234213 2.715165 2.206369 36 1 0 1.884620 3.190144 1.813391 37 1 0 0.606483 4.405332 1.892837 38 6 0 2.773604 2.206920 -0.585154 39 1 0 3.130061 2.406446 0.428669 40 7 0 -5.828629 -3.861080 -0.670284 41 1 0 -5.292772 -4.491477 -1.267236 42 1 0 -5.843962 -4.233554 0.278765 43 1 0 -6.782728 -3.798295 -1.023043 44 1 0 -5.368260 -2.880328 -0.670725 45 1 0 3.443462 2.747825 -1.264609 46 6 0 2.879766 0.694549 -0.863443 47 1 0 2.180106 0.169014 -0.206023 48 1 0 2.547482 0.506761 -1.894204 49 6 0 4.264865 0.124975 -0.688309 50 6 0 5.307257 0.633683 -1.643181 51 1 0 5.583321 1.667796 -1.413186 52 1 0 6.221027 0.040307 -1.637824 53 1 0 4.917137 0.631924 -2.665688 54 6 0 4.490219 -0.779626 0.278614 55 1 0 3.652182 -1.085837 0.901672 56 6 0 5.780201 -1.438138 0.605039 57 1 0 6.008063 -1.369001 1.669262 58 1 0 6.623686 -1.048100 0.040236 59 17 0 5.715546 -3.221551 0.254888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633947 0.0880928 0.0720842 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.0995181488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000030 -0.000017 0.000060 Rot= 1.000000 -0.000013 0.000019 -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) = -1298.96089613 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12303284D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498925 -0.000163348 -0.000017719 2 6 -0.000002035 -0.000014000 0.000046496 3 6 0.000035417 -0.000008173 0.000051978 4 6 0.000019317 -0.000003815 0.000035257 5 6 0.000010335 0.000056759 -0.000024158 6 6 -0.000481011 0.000269365 0.000058087 7 1 -0.000011477 -0.000005607 -0.000006192 8 1 -0.000010343 -0.000002666 -0.000001111 9 1 0.000008172 0.000001297 -0.000015544 10 1 0.000054884 -0.000106826 -0.000010804 11 1 -0.000015177 0.000008812 0.000105479 12 1 0.000078586 -0.000024055 -0.000116001 13 6 -0.000020914 0.000227498 0.000511175 14 1 0.000379106 -0.000222387 -0.000553578 15 1 -0.000499908 -0.000110754 0.000028000 16 1 0.000041408 0.000091597 0.000040920 17 6 -0.000208809 0.000212177 0.000099124 18 1 -0.000053881 -0.000410784 -0.000086288 19 1 0.000334112 0.000086121 0.000067328 20 1 -0.000104724 0.000084404 -0.000089802 21 6 -0.000322777 -0.000145905 -0.000082262 22 1 0.000048870 -0.000092746 0.000006724 23 1 -0.000008584 0.000198618 0.000033379 24 1 0.000240048 0.000072857 -0.000041892 25 6 0.000017834 -0.000018351 -0.000010470 26 1 -0.000033263 0.000009248 -0.000006603 27 1 0.000002535 -0.000002830 0.000030021 28 6 0.000002469 -0.000007905 -0.000027301 29 1 -0.000012085 0.000000531 -0.000005911 30 1 -0.000001810 0.000019952 0.000004522 31 6 0.000029620 0.000010484 0.000017848 32 1 -0.000008198 -0.000006575 -0.000003228 33 6 0.000011545 0.000001829 0.000028368 34 6 -0.000052222 0.000001550 0.000105920 35 1 0.000077124 0.000107688 -0.000060527 36 1 -0.000086062 -0.000003731 0.000001112 37 1 0.000046348 -0.000139646 -0.000060647 38 6 0.000033429 0.000016237 0.000028532 39 1 -0.000011030 0.000006484 -0.000041514 40 7 0.000665933 0.000153375 -0.000181890 41 1 0.000035106 0.000026216 0.000042419 42 1 -0.000091753 -0.000185566 0.000303323 43 1 -0.000696211 -0.000027970 -0.000133115 44 1 0.000092674 0.000021301 -0.000070980 45 1 -0.000028520 -0.000028931 0.000005593 46 6 0.000058700 0.000022580 -0.000026577 47 1 -0.000007172 0.000000714 0.000020746 48 1 -0.000009165 -0.000004649 0.000009326 49 6 0.000030854 -0.000040982 0.000029656 50 6 -0.000115587 -0.000121769 0.000224241 51 1 0.000069910 0.000356665 0.000071625 52 1 0.000206108 -0.000197277 0.000028091 53 1 -0.000171431 -0.000014424 -0.000314471 54 6 -0.000009937 0.000049164 -0.000047446 55 1 0.000003023 0.000007320 0.000008142 56 6 -0.000050229 -0.000012127 0.000014661 57 1 0.000011785 0.000003914 0.000031490 58 1 0.000020898 0.000016171 -0.000021348 59 17 -0.000040757 -0.000017130 -0.000032201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696211 RMS 0.000152017 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 = 0.13504 NET REACTION COORDINATE UP TO THIS POINT = 23.74029 # 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 -5.218688 -0.754168 -0.482121 2 6 0 -1.918940 1.332455 0.033597 3 6 0 -1.952128 0.275773 0.860482 4 6 0 -1.791594 -1.119251 0.306758 5 6 0 -3.089310 -1.964902 0.309759 6 6 0 -4.083244 -1.460269 -0.697607 7 1 0 -1.777825 1.122501 -1.027890 8 1 0 -1.405994 -1.072660 -0.716729 9 1 0 -1.045019 -1.664005 0.897370 10 1 0 -2.803141 -2.997077 0.062260 11 1 0 -3.509204 -1.986705 1.319890 12 1 0 -3.763241 -1.557961 -1.738171 13 6 0 -6.001098 -0.190716 -1.635519 14 1 0 -5.583215 -0.479767 -2.603680 15 1 0 -7.057572 -0.485053 -1.597489 16 1 0 -5.993327 0.903688 -1.582531 17 6 0 -5.761267 -0.415935 0.876112 18 1 0 -5.635063 0.656440 1.053841 19 1 0 -6.837009 -0.609142 0.935918 20 1 0 -5.262931 -0.939165 1.691616 21 6 0 -2.091750 0.360053 2.355404 22 1 0 -1.201934 -0.050414 2.847826 23 1 0 -2.230988 1.380311 2.712644 24 1 0 -2.941806 -0.227830 2.719306 25 6 0 -2.004019 2.791246 0.363715 26 1 0 -2.957957 3.191925 -0.005666 27 1 0 -2.004951 2.957425 1.443745 28 6 0 -0.872011 3.606603 -0.294778 29 1 0 -0.963970 3.526961 -1.383499 30 1 0 -1.029663 4.663643 -0.044107 31 6 0 1.373698 2.700689 -0.787749 32 1 0 1.013822 2.624903 -1.815029 33 6 0 0.518005 3.190722 0.122435 34 6 0 0.836509 3.379709 1.578957 35 1 0 0.238045 2.709197 2.205760 36 1 0 1.884787 3.195585 1.812854 37 1 0 0.598629 4.401667 1.894258 38 6 0 2.773864 2.207623 -0.585011 39 1 0 3.129981 2.407311 0.428653 40 7 0 -5.828372 -3.860959 -0.671200 41 1 0 -5.287030 -4.493706 -1.259970 42 1 0 -5.850889 -4.229753 0.279649 43 1 0 -6.781874 -3.804019 -1.030564 44 1 0 -5.368970 -2.879921 -0.673272 45 1 0 3.442737 2.749396 -1.264328 46 6 0 2.881593 0.695587 -0.864036 47 1 0 2.181868 0.169421 -0.207300 48 1 0 2.549876 0.508122 -1.894921 49 6 0 4.266748 0.126138 -0.688199 50 6 0 5.308186 0.632491 -1.644859 51 1 0 5.558489 1.679315 -1.439306 52 1 0 6.235604 0.059559 -1.614464 53 1 0 4.928136 0.594845 -2.671808 54 6 0 4.491278 -0.777984 0.279410 55 1 0 3.652540 -1.082741 0.902321 56 6 0 5.779934 -1.438579 0.607190 57 1 0 6.005637 -1.371774 1.672093 58 1 0 6.625200 -1.048709 0.044856 59 17 0 5.714265 -3.221456 0.253788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634009 0.0880923 0.0720889 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.0858467257 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000055 -0.000047 0.000021 Rot= 1.000000 0.000012 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) = -1298.96088751 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12332552D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621140 0.000131439 0.000040681 2 6 0.000004358 0.000035326 -0.000016224 3 6 -0.000067817 -0.000004338 0.000023612 4 6 -0.000031129 -0.000002257 -0.000005195 5 6 -0.000034759 -0.000083958 0.000028575 6 6 0.000737437 -0.000299433 0.000058975 7 1 0.000016789 -0.000000634 -0.000027107 8 1 -0.000004024 -0.000003901 -0.000017434 9 1 -0.000010738 -0.000002820 -0.000004247 10 1 -0.000099387 0.000150002 0.000009997 11 1 0.000026092 -0.000025749 -0.000127276 12 1 -0.000156883 0.000019293 0.000165853 13 6 -0.000190646 -0.000182011 -0.000807100 14 1 -0.000570150 0.000357691 0.000836955 15 1 0.000905798 0.000242167 -0.000029017 16 1 -0.000064270 -0.000335944 -0.000113068 17 6 0.000305635 -0.000359945 -0.000152740 18 1 0.000084521 0.000563375 0.000105824 19 1 -0.000444493 -0.000112886 -0.000110074 20 1 0.000170945 -0.000076615 0.000135483 21 6 0.000656163 0.000082933 0.000209824 22 1 -0.000270866 0.000253919 -0.000187020 23 1 0.000012957 -0.000247202 -0.000028096 24 1 -0.000355468 -0.000114989 0.000047793 25 6 -0.000008286 0.000019527 -0.000011552 26 1 0.000010578 -0.000004936 0.000003873 27 1 -0.000009408 -0.000008709 -0.000006324 28 6 -0.000001073 0.000000572 -0.000002043 29 1 0.000005143 0.000001168 0.000012516 30 1 0.000000531 -0.000037932 0.000005517 31 6 -0.000036208 0.000011406 -0.000019025 32 1 -0.000011247 -0.000003041 0.000005783 33 6 -0.000012885 -0.000011722 -0.000085840 34 6 0.000095039 -0.000004374 -0.000045431 35 1 -0.000066860 -0.000052739 0.000055271 36 1 -0.000048645 -0.000020239 -0.000002987 37 1 0.000022370 0.000091606 0.000046566 38 6 -0.000047445 -0.000004643 -0.000011070 39 1 0.000044076 0.000011911 0.000102298 40 7 -0.000718606 -0.000179098 0.000102861 41 1 0.000185705 -0.000173338 -0.000249058 42 1 0.000094715 0.000093350 0.000037041 43 1 0.000499572 0.000148354 0.000072319 44 1 -0.000043989 0.000095243 0.000023575 45 1 0.000056704 0.000064635 -0.000062844 46 6 0.000032808 0.000001627 -0.000015915 47 1 -0.000030978 -0.000039644 0.000034022 48 1 -0.000027983 -0.000016046 -0.000058292 49 6 0.000056719 -0.000024318 0.000051931 50 6 0.000328401 0.000045879 -0.000213556 51 1 -0.000027323 -0.000375731 -0.000100000 52 1 -0.000409613 0.000247176 -0.000068212 53 1 0.000131858 0.000067296 0.000349406 54 6 0.000012492 0.000020252 0.000028507 55 1 0.000017236 0.000007576 -0.000008527 56 6 -0.000003410 0.000010643 0.000050908 57 1 -0.000006777 0.000010819 -0.000025165 58 1 -0.000018977 -0.000006038 0.000004665 59 17 -0.000063159 0.000030040 -0.000040194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905798 RMS 0.000206433 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 = 0.13977 NET REACTION COORDINATE UP TO THIS POINT = 23.88006 # 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 -5.218305 -0.753737 -0.481859 2 6 0 -1.919587 1.331547 0.033055 3 6 0 -1.952245 0.274809 0.860145 4 6 0 -1.791686 -1.120253 0.306262 5 6 0 -3.089147 -1.966225 0.309809 6 6 0 -4.082689 -1.461324 -0.696905 7 1 0 -1.778912 1.121548 -1.028583 8 1 0 -1.407024 -1.073548 -0.717568 9 1 0 -1.044560 -1.664881 0.896249 10 1 0 -2.803657 -2.997985 0.061449 11 1 0 -3.508836 -1.988885 1.319727 12 1 0 -3.764778 -1.559997 -1.737605 13 6 0 -6.000180 -0.189450 -1.635159 14 1 0 -5.590689 -0.482317 -2.602772 15 1 0 -7.055721 -0.476711 -1.591511 16 1 0 -5.986537 0.904287 -1.586829 17 6 0 -5.758619 -0.413719 0.876528 18 1 0 -5.633093 0.660251 1.052965 19 1 0 -6.835043 -0.608362 0.936972 20 1 0 -5.257909 -0.935498 1.692076 21 6 0 -2.090019 0.358479 2.355423 22 1 0 -1.198574 -0.047286 2.846298 23 1 0 -2.233230 1.377461 2.713053 24 1 0 -2.939106 -0.232154 2.719526 25 6 0 -2.005109 2.790292 0.363136 26 1 0 -2.958497 3.190891 -0.007768 27 1 0 -2.008104 2.956178 1.443203 28 6 0 -0.872376 3.606119 -0.293605 29 1 0 -0.963935 3.527968 -1.382461 30 1 0 -1.030139 4.662757 -0.041596 31 6 0 1.373435 2.700760 -0.787478 32 1 0 1.013108 2.625138 -1.814591 33 6 0 0.517688 3.189832 0.123194 34 6 0 0.836793 3.378989 1.579538 35 1 0 0.221865 2.725164 2.208070 36 1 0 1.879845 3.172419 1.817311 37 1 0 0.620950 4.407616 1.889392 38 6 0 2.774275 2.208883 -0.585713 39 1 0 3.131546 2.409869 0.427407 40 7 0 -5.827631 -3.862393 -0.673039 41 1 0 -5.287364 -4.493807 -1.265266 42 1 0 -5.848211 -4.232980 0.277564 43 1 0 -6.780942 -3.801774 -1.030997 44 1 0 -5.367961 -2.881134 -0.673167 45 1 0 3.442030 2.750785 -1.266249 46 6 0 2.882525 0.696604 -0.863432 47 1 0 2.182995 0.171000 -0.205846 48 1 0 2.550310 0.507965 -1.894013 49 6 0 4.267670 0.126902 -0.687341 50 6 0 5.307845 0.627883 -1.648001 51 1 0 5.555740 1.676105 -1.451869 52 1 0 6.235928 0.057769 -1.614207 53 1 0 4.927219 0.581100 -2.673445 54 6 0 4.492232 -0.774511 0.282742 55 1 0 3.653803 -1.076104 0.907495 56 6 0 5.779887 -1.437346 0.609922 57 1 0 6.005383 -1.372939 1.675040 58 1 0 6.625856 -1.047615 0.048506 59 17 0 5.711350 -3.219664 0.252591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634443 0.0881171 0.0721131 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1745380550 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000077 -0.000057 -0.000038 Rot= 1.000000 -0.000013 0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089420 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12463355D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548976 -0.000098564 -0.000078111 2 6 -0.000028088 -0.000103769 0.000050011 3 6 0.000046779 0.000060055 -0.000064404 4 6 0.000008490 0.000005052 0.000015064 5 6 0.000054772 0.000037132 0.000009356 6 6 -0.000501962 0.000197552 -0.000019755 7 1 -0.000001948 -0.000000194 0.000038566 8 1 0.000020143 0.000003742 -0.000008958 9 1 0.000006344 -0.000001165 0.000005997 10 1 0.000050791 -0.000057438 -0.000003619 11 1 -0.000010765 0.000015319 0.000040991 12 1 0.000055624 -0.000028548 -0.000058671 13 6 0.000224887 0.000178718 0.000523686 14 1 0.000370269 -0.000286514 -0.000564019 15 1 -0.000723220 -0.000182284 0.000004825 16 1 0.000035880 0.000227650 0.000105984 17 6 -0.000166300 0.000157981 0.000105401 18 1 -0.000052949 -0.000248658 -0.000059944 19 1 0.000161422 0.000044992 0.000062828 20 1 -0.000072217 0.000049906 -0.000069774 21 6 -0.000383401 -0.000047440 -0.000171838 22 1 0.000189465 -0.000155768 0.000133041 23 1 -0.000013246 0.000172852 0.000019369 24 1 0.000178911 0.000032951 -0.000015944 25 6 -0.000013555 -0.000010805 0.000014511 26 1 0.000015941 -0.000005043 0.000003461 27 1 0.000002920 0.000000421 -0.000013418 28 6 0.000000184 -0.000010702 -0.000007987 29 1 0.000006246 0.000006119 0.000009318 30 1 0.000001715 0.000012060 0.000002265 31 6 -0.000009012 0.000002453 -0.000000687 32 1 -0.000004248 -0.000002672 -0.000013297 33 6 0.000005470 -0.000024231 0.000013247 34 6 -0.000003804 -0.000021708 -0.000028639 35 1 -0.000030983 -0.000017970 0.000013161 36 1 0.000046378 0.000006073 -0.000006631 37 1 -0.000003898 0.000055418 0.000021766 38 6 -0.000005113 0.000007426 -0.000002937 39 1 0.000011793 0.000006046 0.000025296 40 7 0.000037402 -0.000102429 0.000192299 41 1 -0.000122580 0.000110084 0.000109448 42 1 -0.000017451 0.000092190 -0.000349740 43 1 0.000095571 -0.000053661 0.000046378 44 1 0.000018472 -0.000039526 -0.000013693 45 1 0.000008589 0.000011351 -0.000008280 46 6 0.000003251 -0.000021974 0.000022950 47 1 0.000012972 0.000003320 -0.000009050 48 1 -0.000006752 -0.000008747 -0.000013584 49 6 -0.000019844 -0.000040521 0.000035641 50 6 -0.000037102 -0.000147122 0.000029040 51 1 0.000082240 0.000197707 0.000085054 52 1 0.000027676 -0.000066421 0.000016820 53 1 -0.000058307 0.000038053 -0.000209651 54 6 0.000048159 -0.000005154 0.000050260 55 1 -0.000013780 -0.000015018 0.000016397 56 6 -0.000008085 0.000009862 0.000020525 57 1 -0.000019014 -0.000013536 -0.000059195 58 1 -0.000021360 -0.000030958 0.000004821 59 17 -0.000028747 0.000106060 0.000004054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723220 RMS 0.000131782 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 = 0.12616 NET REACTION COORDINATE UP TO THIS POINT = 24.00622 # 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 -5.216393 -0.752821 -0.481347 2 6 0 -1.920139 1.330497 0.032712 3 6 0 -1.951715 0.274090 0.859925 4 6 0 -1.790871 -1.120969 0.306390 5 6 0 -3.088541 -1.966750 0.309673 6 6 0 -4.082991 -1.461792 -0.696998 7 1 0 -1.779475 1.120185 -1.028742 8 1 0 -1.405336 -1.074599 -0.717211 9 1 0 -1.044161 -1.665626 0.897005 10 1 0 -2.802511 -2.998652 0.061482 11 1 0 -3.508046 -1.989334 1.319743 12 1 0 -3.763982 -1.560558 -1.737699 13 6 0 -5.998283 -0.188528 -1.634807 14 1 0 -5.582921 -0.482009 -2.602946 15 1 0 -7.056323 -0.478726 -1.594773 16 1 0 -5.985816 0.906096 -1.584431 17 6 0 -5.758087 -0.412704 0.876850 18 1 0 -5.633288 0.660636 1.052221 19 1 0 -6.833777 -0.607450 0.938177 20 1 0 -5.257487 -0.933492 1.692638 21 6 0 -2.089929 0.358083 2.355071 22 1 0 -1.196554 -0.045560 2.846945 23 1 0 -2.236371 1.377074 2.712439 24 1 0 -2.934868 -0.236191 2.719814 25 6 0 -2.006337 2.789297 0.362374 26 1 0 -2.959101 3.189565 -0.010401 27 1 0 -2.011604 2.955365 1.442339 28 6 0 -0.872869 3.605707 -0.292668 29 1 0 -0.963950 3.529162 -1.381630 30 1 0 -1.030789 4.662029 -0.039279 31 6 0 1.372808 2.700465 -0.787492 32 1 0 1.011834 2.624687 -1.814391 33 6 0 0.517257 3.188943 0.123730 34 6 0 0.837379 3.379472 1.579523 35 1 0 0.200786 2.748377 2.210981 36 1 0 1.874013 3.143964 1.822231 37 1 0 0.650548 4.417244 1.880975 38 6 0 2.774128 2.209265 -0.586919 39 1 0 3.133339 2.412776 0.424955 40 7 0 -5.827930 -3.861900 -0.674020 41 1 0 -5.291192 -4.492767 -1.268746 42 1 0 -5.846888 -4.234985 0.274478 43 1 0 -6.781869 -3.800110 -1.028662 44 1 0 -5.366835 -2.881668 -0.673316 45 1 0 3.440734 2.749674 -1.269737 46 6 0 2.881605 0.696484 -0.861698 47 1 0 2.183272 0.172700 -0.201590 48 1 0 2.547257 0.505644 -1.891116 49 6 0 4.266634 0.126445 -0.687184 50 6 0 5.306824 0.626380 -1.648878 51 1 0 5.574190 1.666618 -1.437402 52 1 0 6.225180 0.040371 -1.631590 53 1 0 4.918353 0.602855 -2.671793 54 6 0 4.492262 -0.773735 0.283867 55 1 0 3.654887 -1.074023 0.910679 56 6 0 5.780291 -1.436480 0.609191 57 1 0 6.007752 -1.371562 1.673724 58 1 0 6.625227 -1.047158 0.046025 59 17 0 5.710946 -3.218717 0.252752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2635091 0.0881334 0.0721285 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2673048930 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000056 -0.000016 -0.000026 Rot= 1.000000 -0.000011 -0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088776 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12467299D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964459 0.000254965 0.000121757 2 6 0.000035384 0.000094795 -0.000045316 3 6 -0.000046833 -0.000073766 0.000098949 4 6 0.000006711 -0.000028365 -0.000023614 5 6 -0.000023751 -0.000060263 -0.000056910 6 6 0.000921349 -0.000351024 0.000012174 7 1 0.000018397 0.000008818 -0.000047311 8 1 -0.000028423 0.000004077 0.000026976 9 1 -0.000029568 0.000015984 -0.000014362 10 1 -0.000068054 0.000075461 0.000002372 11 1 -0.000009777 -0.000004276 0.000003138 12 1 -0.000126876 0.000019734 0.000105537 13 6 -0.000391755 -0.000331410 -0.000899468 14 1 -0.000612102 0.000454011 0.000922823 15 1 0.001205320 0.000338546 -0.000015719 16 1 -0.000067820 -0.000441412 -0.000117683 17 6 0.000327294 -0.000165179 -0.000128492 18 1 0.000044548 0.000301602 0.000069626 19 1 -0.000239914 -0.000092877 -0.000102644 20 1 0.000084129 -0.000048888 0.000107320 21 6 0.000789674 0.000017972 0.000147796 22 1 -0.000303423 0.000265184 -0.000274169 23 1 -0.000009492 -0.000101431 -0.000014984 24 1 -0.000465590 -0.000174804 0.000116829 25 6 -0.000023883 -0.000018050 -0.000045687 26 1 -0.000000694 0.000011159 0.000003865 27 1 0.000005705 0.000006413 0.000003576 28 6 -0.000007352 0.000012671 0.000042373 29 1 -0.000002084 -0.000000793 -0.000013487 30 1 0.000007124 0.000000321 -0.000006837 31 6 -0.000016531 -0.000010169 -0.000002671 32 1 -0.000003367 0.000000074 0.000001238 33 6 0.000007466 -0.000022758 0.000013334 34 6 0.000143332 0.000062694 0.000425852 35 1 0.000359240 0.000298710 -0.000251595 36 1 -0.000515826 0.000162071 -0.000076547 37 1 0.000063404 -0.000490130 -0.000080952 38 6 -0.000025140 -0.000001578 -0.000060032 39 1 0.000017007 -0.000003461 0.000057239 40 7 -0.000061779 0.000178641 -0.000125158 41 1 0.000290202 -0.000229265 -0.000285917 42 1 0.000063505 -0.000153056 0.000569681 43 1 -0.000294680 0.000129230 -0.000161278 44 1 0.000004300 0.000095116 -0.000017942 45 1 0.000031825 0.000026529 -0.000027111 46 6 0.000020221 -0.000001663 0.000064652 47 1 -0.000043892 -0.000044724 0.000030201 48 1 -0.000015066 -0.000003815 -0.000054328 49 6 0.000020684 -0.000060505 0.000033239 50 6 -0.000127471 -0.000210214 0.000219054 51 1 0.000059766 0.000384065 0.000104789 52 1 0.000196871 -0.000164020 0.000034356 53 1 -0.000179935 0.000007988 -0.000328148 54 6 -0.000004117 0.000053823 -0.000027073 55 1 -0.000009750 -0.000021996 -0.000011333 56 6 0.000015932 0.000017726 -0.000041021 57 1 0.000001425 0.000005846 0.000026640 58 1 0.000010811 0.000011569 -0.000008962 59 17 -0.000032224 -0.000005902 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205320 RMS 0.000239699 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 = 0.14268 NET REACTION COORDINATE UP TO THIS POINT = 24.14890 # 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 -5.217836 -0.754036 -0.482020 2 6 0 -1.919312 1.330920 0.032448 3 6 0 -1.952066 0.274480 0.859875 4 6 0 -1.790845 -1.120746 0.306692 5 6 0 -3.088392 -1.966508 0.310083 6 6 0 -4.081696 -1.461586 -0.696973 7 1 0 -1.777723 1.120708 -1.029002 8 1 0 -1.405501 -1.074481 -0.716887 9 1 0 -1.044101 -1.665039 0.897446 10 1 0 -2.802922 -2.998553 0.062305 11 1 0 -3.508412 -1.988416 1.320085 12 1 0 -3.763673 -1.560385 -1.737683 13 6 0 -5.999611 -0.190257 -1.635524 14 1 0 -5.591127 -0.484204 -2.603043 15 1 0 -7.055006 -0.475547 -1.590916 16 1 0 -5.984448 0.903225 -1.587868 17 6 0 -5.758043 -0.413515 0.876173 18 1 0 -5.637936 0.661140 1.049783 19 1 0 -6.833185 -0.613095 0.938562 20 1 0 -5.254253 -0.930976 1.692449 21 6 0 -2.090206 0.358827 2.354990 22 1 0 -1.196701 -0.041849 2.845529 23 1 0 -2.238231 1.377916 2.711388 24 1 0 -2.936569 -0.235500 2.719963 25 6 0 -2.005903 2.789690 0.362100 26 1 0 -2.958585 3.189999 -0.010928 27 1 0 -2.011392 2.955770 1.442093 28 6 0 -0.872236 3.606162 -0.292432 29 1 0 -0.963102 3.529892 -1.381473 30 1 0 -1.029936 4.662516 -0.038940 31 6 0 1.372964 2.700097 -0.787269 32 1 0 1.011592 2.623864 -1.813987 33 6 0 0.517818 3.189080 0.124079 34 6 0 0.838889 3.381316 1.579439 35 1 0 0.207021 2.749432 2.212428 36 1 0 1.875735 3.151067 1.820724 37 1 0 0.648470 4.417378 1.879927 38 6 0 2.774073 2.208355 -0.586917 39 1 0 3.133584 2.412007 0.424906 40 7 0 -5.827689 -3.862116 -0.673910 41 1 0 -5.297374 -4.490114 -1.279403 42 1 0 -5.835128 -4.240729 0.274357 43 1 0 -6.787046 -3.797288 -1.017419 44 1 0 -5.366550 -2.881516 -0.673124 45 1 0 3.441237 2.747599 -1.270237 46 6 0 2.880343 0.695346 -0.860695 47 1 0 2.182292 0.172066 -0.199697 48 1 0 2.545167 0.504049 -1.889857 49 6 0 4.265392 0.125537 -0.687316 50 6 0 5.306368 0.628431 -1.646789 51 1 0 5.597308 1.658477 -1.410297 52 1 0 6.213091 0.022179 -1.652129 53 1 0 4.907989 0.639435 -2.667309 54 6 0 4.492012 -0.774667 0.283136 55 1 0 3.655197 -1.076578 0.909856 56 6 0 5.781056 -1.436108 0.607180 57 1 0 6.010648 -1.369714 1.671331 58 1 0 6.624769 -1.046888 0.041859 59 17 0 5.710913 -3.218948 0.252973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634889 0.0881352 0.0721242 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2649814569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000006 0.000092 0.000012 Rot= 1.000000 -0.000021 -0.000005 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088895 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12342836D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996150 -0.000356661 -0.000162916 2 6 -0.000038632 -0.000073738 0.000035682 3 6 0.000030698 0.000064997 -0.000118851 4 6 0.000011162 0.000019998 0.000033670 5 6 0.000026496 0.000026741 0.000069997 6 6 -0.000814648 0.000323299 0.000069759 7 1 -0.000003102 -0.000005782 0.000023301 8 1 0.000014487 0.000000159 -0.000019563 9 1 0.000015416 -0.000009479 0.000008776 10 1 -0.000003067 0.000021189 0.000004474 11 1 0.000031965 -0.000016865 -0.000078786 12 1 0.000032800 -0.000025272 -0.000020834 13 6 0.000499180 0.000235175 0.000621448 14 1 0.000418214 -0.000335228 -0.000647648 15 1 -0.001097179 -0.000325202 0.000010976 16 1 0.000046959 0.000421342 0.000077213 17 6 -0.000116375 -0.000024166 0.000078973 18 1 0.000012469 -0.000012079 -0.000012824 19 1 -0.000045080 0.000007648 0.000038513 20 1 -0.000015915 0.000031788 -0.000062908 21 6 -0.000645423 0.000215789 -0.000167872 22 1 0.000336803 -0.000245546 0.000283723 23 1 0.000018337 -0.000057039 -0.000012122 24 1 0.000294832 0.000096015 -0.000051881 25 6 0.000015413 0.000020485 -0.000003310 26 1 0.000011574 -0.000011238 0.000008781 27 1 0.000004511 -0.000004432 -0.000003982 28 6 0.000016261 0.000005257 0.000010248 29 1 0.000000540 -0.000006459 0.000011037 30 1 -0.000000117 -0.000021030 -0.000000797 31 6 -0.000023960 0.000004868 0.000007817 32 1 -0.000005316 0.000003078 -0.000002187 33 6 -0.000010812 0.000009082 -0.000065069 34 6 0.000052685 0.000107713 -0.000311253 35 1 -0.000234691 -0.000294337 0.000154721 36 1 0.000296847 -0.000057758 0.000053743 37 1 -0.000071981 0.000309326 0.000115618 38 6 -0.000001196 -0.000023006 -0.000003766 39 1 0.000011974 0.000003829 0.000012725 40 7 -0.000553221 -0.000531706 0.000155390 41 1 -0.000303114 0.000353667 0.000342218 42 1 0.000013244 0.000301064 -0.000801227 43 1 0.000861673 -0.000084738 0.000301885 44 1 -0.000020265 -0.000029214 -0.000019212 45 1 0.000007529 0.000016860 -0.000008259 46 6 -0.000052179 -0.000025261 0.000028437 47 1 0.000009280 0.000002896 -0.000002316 48 1 -0.000003414 0.000000468 -0.000005340 49 6 -0.000063662 0.000069508 -0.000044242 50 6 0.000328604 0.000256681 -0.000192535 51 1 -0.000108152 -0.000459382 -0.000196226 52 1 -0.000384255 0.000327202 -0.000045440 53 1 0.000192701 -0.000034348 0.000437394 54 6 0.000040682 -0.000171710 0.000104938 55 1 -0.000011023 -0.000011291 0.000016399 56 6 0.000010620 -0.000013979 -0.000029172 57 1 -0.000028961 -0.000007583 -0.000073394 58 1 -0.000037245 -0.000036231 0.000015105 59 17 0.000032881 0.000054636 0.000030973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097179 RMS 0.000235119 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 = 0.13570 NET REACTION COORDINATE UP TO THIS POINT = 24.28460 # 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 -5.216144 -0.753746 -0.481714 2 6 0 -1.918908 1.331325 0.032593 3 6 0 -1.951761 0.274704 0.859578 4 6 0 -1.790710 -1.120400 0.306143 5 6 0 -3.088124 -1.966550 0.309352 6 6 0 -4.082568 -1.461935 -0.697026 7 1 0 -1.777152 1.121497 -1.028888 8 1 0 -1.405414 -1.073862 -0.717500 9 1 0 -1.043805 -1.664800 0.896696 10 1 0 -2.802303 -2.998073 0.060554 11 1 0 -3.507566 -1.989923 1.319230 12 1 0 -3.764206 -1.560702 -1.737783 13 6 0 -5.999612 -0.191099 -1.635128 14 1 0 -5.586247 -0.484648 -2.603161 15 1 0 -7.056857 -0.482827 -1.593282 16 1 0 -5.988879 0.903421 -1.586509 17 6 0 -5.758580 -0.414527 0.876347 18 1 0 -5.641653 0.660776 1.049905 19 1 0 -6.833630 -0.617417 0.937999 20 1 0 -5.253338 -0.930430 1.692683 21 6 0 -2.090959 0.358982 2.354662 22 1 0 -1.197965 -0.044505 2.847270 23 1 0 -2.238044 1.377603 2.711901 24 1 0 -2.936607 -0.235125 2.718984 25 6 0 -2.004500 2.789987 0.363170 26 1 0 -2.957895 3.190709 -0.007514 27 1 0 -2.007400 2.955364 1.443298 28 6 0 -0.872034 3.606673 -0.293062 29 1 0 -0.963716 3.529307 -1.381955 30 1 0 -1.030331 4.663047 -0.040276 31 6 0 1.373170 2.701042 -0.788175 32 1 0 1.011440 2.623622 -1.814654 33 6 0 0.518511 3.191272 0.122902 34 6 0 0.839703 3.382933 1.578586 35 1 0 0.226514 2.729075 2.208887 36 1 0 1.883234 3.177947 1.814962 37 1 0 0.623445 4.411656 1.887779 38 6 0 2.773887 2.208486 -0.587358 39 1 0 3.133695 2.413170 0.424173 40 7 0 -5.827670 -3.862312 -0.673860 41 1 0 -5.292883 -4.490719 -1.272998 42 1 0 -5.842133 -4.237764 0.273389 43 1 0 -6.781910 -3.798086 -1.024612 44 1 0 -5.366721 -2.881480 -0.672345 45 1 0 3.441615 2.745782 -1.271693 46 6 0 2.878739 0.694999 -0.858622 47 1 0 2.181226 0.172966 -0.196104 48 1 0 2.542538 0.502287 -1.887189 49 6 0 4.263937 0.125499 -0.686113 50 6 0 5.304614 0.631219 -1.644664 51 1 0 5.608565 1.654319 -1.396152 52 1 0 6.204110 0.014889 -1.665269 53 1 0 4.899280 0.661030 -2.661702 54 6 0 4.491167 -0.776977 0.282277 55 1 0 3.654921 -1.081089 0.908672 56 6 0 5.781387 -1.436854 0.604295 57 1 0 6.013923 -1.367867 1.667538 58 1 0 6.622948 -1.047981 0.035713 59 17 0 5.711565 -3.220123 0.253851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2634056 0.0881463 0.0721199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2849675301 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000024 -0.000021 -0.000035 Rot= 1.000000 -0.000031 -0.000004 -0.000016 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088953 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12188155D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238905 0.000477109 0.000165952 2 6 0.000067455 0.000056507 -0.000028691 3 6 -0.000023073 -0.000018736 0.000087600 4 6 -0.000019861 -0.000000088 -0.000020061 5 6 0.000045104 0.000011971 -0.000068988 6 6 0.000990588 -0.000387567 -0.000161054 7 1 -0.000018535 0.000002688 0.000005445 8 1 -0.000001485 -0.000000648 0.000010878 9 1 -0.000018326 0.000002746 -0.000008422 10 1 0.000040569 -0.000079965 -0.000010013 11 1 -0.000043852 0.000020957 0.000117793 12 1 -0.000033091 -0.000020873 0.000032368 13 6 -0.000481910 -0.000299877 -0.000473543 14 1 -0.000302750 0.000248587 0.000485351 15 1 0.000988831 0.000325844 -0.000008347 16 1 -0.000040058 -0.000326500 -0.000020636 17 6 -0.000058349 0.000119309 0.000012878 18 1 -0.000033436 -0.000210270 -0.000029365 19 1 0.000274943 0.000058567 0.000003738 20 1 -0.000058322 0.000032528 -0.000007275 21 6 0.000580188 -0.000263151 0.000145689 22 1 -0.000303288 0.000232014 -0.000256775 23 1 0.000006741 0.000104113 0.000013172 24 1 -0.000280377 -0.000120342 0.000051252 25 6 0.000015675 0.000000555 0.000024818 26 1 -0.000001225 -0.000000796 0.000002591 27 1 0.000000425 0.000002694 -0.000002910 28 6 -0.000019685 0.000012128 -0.000025675 29 1 -0.000002583 -0.000001060 0.000003400 30 1 -0.000009751 0.000009968 -0.000007583 31 6 0.000008227 0.000038164 0.000002758 32 1 -0.000006401 0.000004625 -0.000015673 33 6 0.000041429 0.000034374 0.000046459 34 6 -0.000129251 -0.000079142 -0.000057672 35 1 -0.000020315 0.000011077 0.000009687 36 1 0.000144577 -0.000043905 0.000002622 37 1 -0.000044627 0.000059954 -0.000022907 38 6 -0.000000445 0.000016814 0.000008010 39 1 0.000000445 0.000014030 0.000008488 40 7 0.000871127 0.000706745 -0.000231411 41 1 0.000214816 -0.000241255 -0.000250307 42 1 -0.000034565 -0.000307121 0.000809817 43 1 -0.001047318 -0.000002640 -0.000349991 44 1 0.000014851 -0.000127299 -0.000009408 45 1 0.000004086 0.000011450 -0.000009216 46 6 -0.000017626 -0.000009290 0.000065633 47 1 0.000000780 0.000003090 0.000008337 48 1 -0.000002289 -0.000010385 -0.000011751 49 6 -0.000076427 -0.000095979 0.000095610 50 6 0.000144411 0.000098659 -0.000199590 51 1 -0.000068399 -0.000270422 -0.000090559 52 1 -0.000249549 0.000259833 0.000025240 53 1 0.000198787 -0.000036654 0.000218509 54 6 -0.000000394 0.000040801 -0.000066779 55 1 -0.000009197 0.000004061 0.000016497 56 6 -0.000019319 -0.000014187 -0.000065007 57 1 -0.000005647 -0.000020979 0.000009564 58 1 0.000032071 0.000000524 -0.000005544 59 17 0.000034505 -0.000033354 0.000024996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238905 RMS 0.000237383 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 = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 24.41847 # 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 -5.218848 -0.755583 -0.482399 2 6 0 -1.918077 1.332226 0.033699 3 6 0 -1.951226 0.275108 0.860068 4 6 0 -1.790346 -1.119687 0.305745 5 6 0 -3.087511 -1.965872 0.309509 6 6 0 -4.081107 -1.461310 -0.697539 7 1 0 -1.777705 1.122908 -1.027972 8 1 0 -1.405726 -1.072581 -0.718118 9 1 0 -1.042958 -1.664220 0.895486 10 1 0 -2.801428 -2.997900 0.061649 11 1 0 -3.507378 -1.987895 1.319646 12 1 0 -3.762657 -1.559857 -1.738217 13 6 0 -6.001080 -0.193295 -1.636042 14 1 0 -5.589549 -0.485341 -2.603695 15 1 0 -7.056003 -0.482051 -1.593258 16 1 0 -5.989823 0.900379 -1.586530 17 6 0 -5.759328 -0.415186 0.875832 18 1 0 -5.638737 0.658867 1.049316 19 1 0 -6.833972 -0.614013 0.938866 20 1 0 -5.255928 -0.932777 1.692077 21 6 0 -2.089556 0.358195 2.355242 22 1 0 -1.198127 -0.047586 2.845705 23 1 0 -2.232360 1.377782 2.712731 24 1 0 -2.938767 -0.232577 2.719245 25 6 0 -2.002911 2.790804 0.364992 26 1 0 -2.957404 3.191767 -0.002556 27 1 0 -2.002159 2.955959 1.445202 28 6 0 -0.871995 3.607136 -0.294129 29 1 0 -0.964599 3.527619 -1.382789 30 1 0 -1.030498 4.663933 -0.043160 31 6 0 1.373777 2.702623 -0.788886 32 1 0 1.012576 2.625500 -1.815668 33 6 0 0.518809 3.192773 0.121956 34 6 0 0.838771 3.382247 1.578287 35 1 0 0.248854 2.702590 2.205184 36 1 0 1.890485 3.209044 1.808706 37 1 0 0.590016 4.401567 1.897089 38 6 0 2.774043 2.209175 -0.587087 39 1 0 3.133377 2.414258 0.424493 40 7 0 -5.828064 -3.861391 -0.674130 41 1 0 -5.291008 -4.492377 -1.270184 42 1 0 -5.845441 -4.235432 0.275648 43 1 0 -6.784196 -3.800500 -1.027914 44 1 0 -5.367641 -2.881079 -0.673317 45 1 0 3.442335 2.745392 -1.271616 46 6 0 2.878083 0.695286 -0.857084 47 1 0 2.181192 0.174159 -0.193398 48 1 0 2.540661 0.501801 -1.885013 49 6 0 4.263327 0.125353 -0.685729 50 6 0 5.303311 0.631692 -1.644711 51 1 0 5.596701 1.658517 -1.404876 52 1 0 6.207972 0.025295 -1.656047 53 1 0 4.903396 0.648529 -2.662887 54 6 0 4.491342 -0.777488 0.281849 55 1 0 3.655563 -1.081805 0.908678 56 6 0 5.781797 -1.437488 0.603017 57 1 0 6.015334 -1.367777 1.665997 58 1 0 6.623001 -1.049346 0.033385 59 17 0 5.711801 -3.221055 0.254405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633397 0.0881419 0.0721133 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2274346710 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000018 0.000007 0.000004 Rot= 1.000000 -0.000007 -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) = -1298.96088663 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12132440D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418081 -0.000624325 -0.000172905 2 6 -0.000040663 0.000039785 0.000055967 3 6 0.000033136 -0.000040559 -0.000019153 4 6 0.000037388 0.000016398 -0.000000707 5 6 -0.000006651 -0.000012742 0.000058971 6 6 -0.001142968 0.000475125 0.000229973 7 1 0.000027571 -0.000010456 -0.000046745 8 1 0.000002589 -0.000003883 0.000003585 9 1 0.000013646 0.000003803 0.000010210 10 1 -0.000064714 0.000109125 0.000022032 11 1 0.000046356 -0.000023144 -0.000125034 12 1 -0.000034653 0.000004519 0.000021718 13 6 0.000455928 0.000244757 0.000223042 14 1 0.000158302 -0.000126583 -0.000236222 15 1 -0.000862561 -0.000299349 -0.000010147 16 1 0.000058574 0.000276213 -0.000027426 17 6 0.000176842 -0.000267892 -0.000029553 18 1 0.000073968 0.000349992 0.000055846 19 1 -0.000415717 -0.000091473 -0.000033695 20 1 0.000076506 -0.000016881 0.000004453 21 6 -0.000470158 0.000274677 -0.000108530 22 1 0.000266260 -0.000212409 0.000242898 23 1 -0.000016253 -0.000158032 -0.000021169 24 1 0.000250172 0.000119755 -0.000049167 25 6 0.000040198 0.000007033 0.000051130 26 1 -0.000006098 -0.000009975 -0.000012550 27 1 -0.000013350 -0.000005362 -0.000008241 28 6 -0.000000489 -0.000004610 -0.000012597 29 1 -0.000003347 -0.000002568 -0.000000850 30 1 0.000002728 -0.000011569 0.000005812 31 6 -0.000004094 0.000037455 -0.000028222 32 1 0.000013855 0.000012137 0.000050152 33 6 -0.000015184 0.000023557 -0.000054096 34 6 0.000052063 0.000033951 0.000411315 35 1 0.000302909 0.000383916 -0.000264291 36 1 -0.000564188 0.000060817 -0.000038474 37 1 0.000187192 -0.000527049 -0.000141246 38 6 -0.000017237 0.000013405 -0.000020454 39 1 0.000011905 0.000010846 0.000041486 40 7 -0.000979416 -0.000886199 0.000136076 41 1 -0.000189683 0.000295796 0.000200867 42 1 0.000058061 0.000288097 -0.000627906 43 1 0.001069200 0.000047802 0.000329675 44 1 0.000034729 0.000216240 -0.000064809 45 1 0.000015036 0.000022008 -0.000024986 46 6 0.000044489 0.000041195 0.000044064 47 1 -0.000046932 -0.000043937 0.000047423 48 1 -0.000015237 -0.000008633 -0.000068872 49 6 -0.000008733 0.000139664 -0.000102592 50 6 -0.000341841 -0.000115553 0.000277211 51 1 0.000087008 0.000538571 0.000156710 52 1 0.000465588 -0.000369197 0.000057059 53 1 -0.000241628 -0.000035940 -0.000505069 54 6 0.000060776 -0.000118241 0.000078528 55 1 -0.000034138 -0.000013078 0.000052362 56 6 0.000000012 -0.000016051 -0.000032354 57 1 -0.000010381 -0.000001826 0.000011686 58 1 0.000005827 0.000002450 0.000008978 59 17 -0.000000582 -0.000031568 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418081 RMS 0.000266377 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 = 0.13703 NET REACTION COORDINATE UP TO THIS POINT = 24.55550 # 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 -5.216187 -0.754083 -0.482094 2 6 0 -1.918018 1.332277 0.034047 3 6 0 -1.951132 0.274915 0.860297 4 6 0 -1.790570 -1.119657 0.305435 5 6 0 -3.087883 -1.966003 0.309120 6 6 0 -4.082920 -1.462152 -0.697157 7 1 0 -1.776677 1.123214 -1.027811 8 1 0 -1.406048 -1.072183 -0.718437 9 1 0 -1.043101 -1.664432 0.894916 10 1 0 -2.802015 -2.997569 0.060721 11 1 0 -3.506931 -1.989012 1.319195 12 1 0 -3.765194 -1.561320 -1.738019 13 6 0 -6.000235 -0.191710 -1.635497 14 1 0 -5.587934 -0.484407 -2.603300 15 1 0 -7.056834 -0.484022 -1.593273 16 1 0 -5.990189 0.902553 -1.587096 17 6 0 -5.758261 -0.414756 0.876067 18 1 0 -5.636215 0.659877 1.051905 19 1 0 -6.834573 -0.612885 0.935884 20 1 0 -5.256193 -0.934415 1.692013 21 6 0 -2.090121 0.357969 2.355547 22 1 0 -1.199433 -0.050698 2.847752 23 1 0 -2.232080 1.376822 2.713866 24 1 0 -2.939320 -0.232011 2.719039 25 6 0 -2.002909 2.790724 0.365567 26 1 0 -2.957782 3.191417 -0.001326 27 1 0 -2.001383 2.955821 1.445776 28 6 0 -0.872479 3.606753 -0.294531 29 1 0 -0.965598 3.526605 -1.383119 30 1 0 -1.030703 4.663692 -0.043992 31 6 0 1.373803 2.703363 -0.789370 32 1 0 1.013392 2.627351 -1.816529 33 6 0 0.518191 3.192219 0.121521 34 6 0 0.837764 3.381378 1.577927 35 1 0 0.251200 2.701364 2.205079 36 1 0 1.888938 3.211969 1.808230 37 1 0 0.586521 4.398814 1.895969 38 6 0 2.774026 2.210193 -0.586890 39 1 0 3.132871 2.415436 0.424923 40 7 0 -5.827569 -3.862790 -0.674221 41 1 0 -5.282907 -4.494649 -1.261442 42 1 0 -5.855470 -4.231166 0.275891 43 1 0 -6.776422 -3.801235 -1.039891 44 1 0 -5.367385 -2.880979 -0.673047 45 1 0 3.442150 2.746834 -1.271249 46 6 0 2.878556 0.696204 -0.856835 47 1 0 2.181592 0.174848 -0.193183 48 1 0 2.541095 0.502764 -1.884894 49 6 0 4.263921 0.126193 -0.685382 50 6 0 5.302925 0.631589 -1.645412 51 1 0 5.569563 1.671618 -1.427774 52 1 0 6.222254 0.045786 -1.631058 53 1 0 4.913823 0.613428 -2.669049 54 6 0 4.491820 -0.777074 0.282188 55 1 0 3.655905 -1.080495 0.909411 56 6 0 5.781593 -1.438282 0.603932 57 1 0 6.013760 -1.369702 1.667272 58 1 0 6.623885 -1.050404 0.035856 59 17 0 5.711416 -3.221583 0.253870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632975 0.0881512 0.0721174 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2494874438 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000001 -0.000004 -0.000006 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) = -1298.96088858 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12146634D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001568363 0.000684029 0.000201088 2 6 0.000033591 -0.000116084 0.000003328 3 6 -0.000008319 0.000091569 -0.000007655 4 6 -0.000042687 -0.000011432 -0.000010914 5 6 0.000006287 -0.000004772 -0.000046327 6 6 0.001318937 -0.000534707 -0.000278894 7 1 -0.000040603 0.000008498 0.000118035 8 1 -0.000006164 -0.000001859 -0.000000250 9 1 -0.000023600 -0.000012718 -0.000005747 10 1 0.000050355 -0.000095254 -0.000018366 11 1 -0.000046932 0.000016099 0.000095902 12 1 0.000035520 -0.000040428 0.000007196 13 6 -0.000445639 -0.000260408 -0.000013973 14 1 -0.000011072 0.000044295 0.000039880 15 1 0.000700216 0.000267203 0.000030102 16 1 -0.000036791 -0.000150074 0.000046214 17 6 -0.000250799 0.000283786 0.000027106 18 1 -0.000086184 -0.000365079 -0.000069998 19 1 0.000471679 0.000104632 0.000049305 20 1 -0.000069396 0.000018688 -0.000013726 21 6 0.000395416 -0.000341889 0.000071316 22 1 -0.000251708 0.000196178 -0.000211783 23 1 0.000008123 0.000181588 0.000034076 24 1 -0.000151738 -0.000064357 0.000003101 25 6 -0.000006672 0.000001838 0.000010522 26 1 0.000002247 0.000005489 -0.000005059 27 1 -0.000010281 -0.000000736 -0.000003588 28 6 -0.000016869 0.000001012 -0.000007639 29 1 0.000006686 0.000006189 0.000010226 30 1 0.000001656 -0.000007596 0.000003722 31 6 -0.000036420 0.000008044 -0.000011131 32 1 0.000012494 -0.000005074 0.000065805 33 6 0.000012708 -0.000010040 -0.000085710 34 6 0.000070597 0.000050390 -0.000318104 35 1 -0.000257386 -0.000242686 0.000135857 36 1 0.000206411 -0.000094618 0.000039428 37 1 -0.000022251 0.000334358 0.000155449 38 6 -0.000002156 0.000004218 0.000006936 39 1 -0.000004964 0.000001758 -0.000012173 40 7 0.001183363 0.000833043 -0.000242818 41 1 -0.000014697 -0.000070118 0.000017079 42 1 -0.000081534 -0.000251408 0.000466602 43 1 -0.001021399 -0.000105728 -0.000294395 44 1 -0.000026886 -0.000377761 0.000036647 45 1 -0.000006568 -0.000001687 0.000002125 46 6 0.000009753 0.000018402 -0.000025810 47 1 0.000012652 0.000002262 -0.000010173 48 1 0.000010542 -0.000004182 0.000002139 49 6 0.000023126 -0.000022633 0.000030027 50 6 0.000186209 0.000013502 -0.000065563 51 1 0.000000282 -0.000149463 -0.000068764 52 1 -0.000175010 0.000120087 -0.000058271 53 1 0.000014862 0.000016375 0.000161734 54 6 0.000018248 0.000058282 -0.000009242 55 1 -0.000016353 -0.000010791 -0.000003031 56 6 -0.000016182 -0.000015052 0.000030160 57 1 -0.000006907 -0.000003428 0.000019154 58 1 0.000007421 0.000008207 -0.000001341 59 17 -0.000036850 -0.000007958 -0.000019814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568363 RMS 0.000253336 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 = 0.13536 NET REACTION COORDINATE UP TO THIS POINT = 24.69086 # 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 -5.219077 -0.755632 -0.482217 2 6 0 -1.918333 1.331835 0.034537 3 6 0 -1.950719 0.274551 0.860538 4 6 0 -1.790322 -1.120111 0.305558 5 6 0 -3.087541 -1.966318 0.309211 6 6 0 -4.080921 -1.461489 -0.697632 7 1 0 -1.778745 1.122549 -1.027113 8 1 0 -1.406075 -1.072627 -0.718424 9 1 0 -1.042895 -1.665122 0.894779 10 1 0 -2.801504 -2.998132 0.060881 11 1 0 -3.507418 -1.988826 1.319233 12 1 0 -3.762926 -1.560563 -1.738347 13 6 0 -6.000772 -0.192698 -1.635742 14 1 0 -5.587958 -0.484720 -2.603605 15 1 0 -7.056230 -0.480827 -1.593568 16 1 0 -5.988882 0.901464 -1.585655 17 6 0 -5.758787 -0.414660 0.876151 18 1 0 -5.631914 0.658459 1.051590 19 1 0 -6.834522 -0.607411 0.938106 20 1 0 -5.258661 -0.936478 1.691869 21 6 0 -2.088287 0.356934 2.355744 22 1 0 -1.196917 -0.049640 2.845861 23 1 0 -2.230558 1.376238 2.714056 24 1 0 -2.937464 -0.233667 2.719594 25 6 0 -2.003511 2.790489 0.365490 26 1 0 -2.957943 3.190892 -0.002822 27 1 0 -2.003874 2.955915 1.445613 28 6 0 -0.872805 3.607281 -0.293578 29 1 0 -0.965766 3.528322 -1.382226 30 1 0 -1.031480 4.663828 -0.041930 31 6 0 1.373168 2.702965 -0.788932 32 1 0 1.012101 2.625858 -1.815502 33 6 0 0.518105 3.192902 0.121779 34 6 0 0.838058 3.381720 1.578220 35 1 0 0.230341 2.719768 2.205418 36 1 0 1.882793 3.183943 1.813911 37 1 0 0.613567 4.407116 1.892615 38 6 0 2.773812 2.210557 -0.587144 39 1 0 3.133121 2.416173 0.424362 40 7 0 -5.827633 -3.861249 -0.675203 41 1 0 -5.284280 -4.495265 -1.261070 42 1 0 -5.855705 -4.229824 0.275953 43 1 0 -6.779534 -3.803370 -1.039694 44 1 0 -5.367356 -2.881307 -0.674701 45 1 0 3.440867 2.748349 -1.271573 46 6 0 2.879755 0.696803 -0.857728 47 1 0 2.182616 0.174728 -0.194886 48 1 0 2.543230 0.503537 -1.886091 49 6 0 4.265278 0.127038 -0.685215 50 6 0 5.302978 0.630196 -1.647462 51 1 0 5.552307 1.678477 -1.448475 52 1 0 6.231131 0.058722 -1.617981 53 1 0 4.918625 0.586825 -2.672562 54 6 0 4.492432 -0.775917 0.282942 55 1 0 3.655761 -1.078777 0.909577 56 6 0 5.781234 -1.438410 0.606043 57 1 0 6.011224 -1.371517 1.669969 58 1 0 6.624867 -1.050310 0.040142 59 17 0 5.710880 -3.221339 0.253603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632828 0.0881451 0.0721169 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1626430448 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000011 -0.000033 -0.000008 Rot= 1.000000 0.000008 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088807 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12391982D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862398 -0.000800010 -0.000226320 2 6 -0.000032326 0.000142951 -0.000014093 3 6 0.000006975 -0.000145128 0.000053734 4 6 0.000048698 0.000012225 0.000012919 5 6 0.000043045 0.000048579 0.000050255 6 6 -0.001666131 0.000675964 0.000293485 7 1 0.000050073 -0.000015141 -0.000140897 8 1 0.000009898 -0.000002503 0.000005091 9 1 0.000030707 0.000015441 0.000016264 10 1 -0.000028096 0.000045281 0.000019765 11 1 0.000032594 -0.000003565 -0.000062917 12 1 -0.000018836 0.000049378 -0.000009216 13 6 0.000484110 0.000403342 -0.000128509 14 1 -0.000096500 0.000015127 0.000112724 15 1 -0.000635214 -0.000269614 -0.000047932 16 1 0.000051532 -0.000052478 -0.000064048 17 6 0.000257954 -0.000247952 0.000023287 18 1 0.000059663 0.000296194 0.000049212 19 1 -0.000427863 -0.000112979 -0.000030931 20 1 0.000039109 0.000012654 -0.000023167 21 6 -0.000362451 0.000244388 -0.000067714 22 1 0.000237016 -0.000177897 0.000192374 23 1 -0.000017532 -0.000101691 -0.000026427 24 1 0.000152667 0.000063950 -0.000008132 25 6 -0.000026081 -0.000031804 0.000006361 26 1 -0.000011585 -0.000004132 -0.000009354 27 1 0.000002807 0.000004554 0.000002181 28 6 -0.000013410 -0.000005432 0.000008418 29 1 -0.000003607 0.000003076 -0.000012537 30 1 -0.000007367 0.000032356 0.000001878 31 6 0.000048133 -0.000029750 0.000061321 32 1 -0.000032364 -0.000002178 -0.000113692 33 6 0.000009693 0.000008008 0.000232372 34 6 -0.000316853 -0.000076608 -0.000051606 35 1 -0.000029761 0.000033840 0.000036321 36 1 0.000374573 -0.000070337 0.000010754 37 1 -0.000054898 0.000044844 -0.000103452 38 6 -0.000017376 0.000018406 -0.000002117 39 1 0.000006104 -0.000001462 0.000011875 40 7 -0.001109580 -0.000765535 0.000222152 41 1 0.000144344 -0.000055453 -0.000145488 42 1 0.000090752 0.000161672 -0.000237901 43 1 0.000788365 0.000170334 0.000202753 44 1 0.000053576 0.000428200 -0.000053051 45 1 0.000002729 0.000003746 -0.000007853 46 6 0.000027548 -0.000001060 -0.000006070 47 1 -0.000009636 -0.000002758 0.000002967 48 1 -0.000005312 -0.000005234 -0.000014272 49 6 0.000008193 -0.000055651 0.000097820 50 6 0.000202548 0.000057320 -0.000273611 51 1 -0.000007207 -0.000384434 -0.000049948 52 1 -0.000324512 0.000201500 -0.000044801 53 1 0.000182344 0.000079447 0.000281506 54 6 -0.000025105 0.000075530 -0.000018734 55 1 0.000020112 0.000026104 -0.000020035 56 6 -0.000014437 0.000007380 0.000046204 57 1 0.000005477 0.000003334 0.000003932 58 1 0.000011699 0.000003785 -0.000009587 59 17 -0.000051398 0.000031877 -0.000033513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862398 RMS 0.000271797 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 = 0.13655 NET REACTION COORDINATE UP TO THIS POINT = 24.82740 # 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 -5.215903 -0.754341 -0.482245 2 6 0 -1.918470 1.331619 0.033706 3 6 0 -1.950952 0.274479 0.860364 4 6 0 -1.790409 -1.120234 0.305808 5 6 0 -3.087940 -1.966308 0.309262 6 6 0 -4.083028 -1.462577 -0.697503 7 1 0 -1.777112 1.122042 -1.028056 8 1 0 -1.405467 -1.073131 -0.717917 9 1 0 -1.043287 -1.665048 0.895719 10 1 0 -2.801961 -2.998286 0.061652 11 1 0 -3.507389 -1.988562 1.319356 12 1 0 -3.764631 -1.561547 -1.738258 13 6 0 -5.999953 -0.191428 -1.635394 14 1 0 -5.590338 -0.485748 -2.603134 15 1 0 -7.056813 -0.480959 -1.591394 16 1 0 -5.986674 0.902326 -1.588019 17 6 0 -5.757552 -0.414612 0.876037 18 1 0 -5.633865 0.659568 1.051836 19 1 0 -6.833923 -0.611023 0.936318 20 1 0 -5.256270 -0.935014 1.691836 21 6 0 -2.088452 0.357772 2.355614 22 1 0 -1.195604 -0.047531 2.846424 23 1 0 -2.233159 1.376715 2.713435 24 1 0 -2.935376 -0.234864 2.720537 25 6 0 -2.004970 2.790175 0.364262 26 1 0 -2.958586 3.190028 -0.006779 27 1 0 -2.008584 2.955859 1.444303 28 6 0 -0.872929 3.607318 -0.292160 29 1 0 -0.964956 3.530394 -1.381043 30 1 0 -1.031172 4.663646 -0.038915 31 6 0 1.372549 2.702098 -0.788145 32 1 0 1.011079 2.625961 -1.815071 33 6 0 0.517615 3.191101 0.123435 34 6 0 0.838562 3.381777 1.578947 35 1 0 0.206238 2.746932 2.210486 36 1 0 1.876876 3.151445 1.819798 37 1 0 0.646597 4.417966 1.881499 38 6 0 2.773720 2.210536 -0.587559 39 1 0 3.134035 2.416386 0.423532 40 7 0 -5.827615 -3.863076 -0.675403 41 1 0 -5.287594 -4.492990 -1.269354 42 1 0 -5.847802 -4.235229 0.273880 43 1 0 -6.779817 -3.800067 -1.033169 44 1 0 -5.366995 -2.881327 -0.674187 45 1 0 3.439869 2.748954 -1.272417 46 6 0 2.880236 0.696924 -0.858504 47 1 0 2.182855 0.174669 -0.196085 48 1 0 2.544115 0.503826 -1.887040 49 6 0 4.265624 0.127039 -0.685592 50 6 0 5.303866 0.628383 -1.648487 51 1 0 5.562394 1.672054 -1.444405 52 1 0 6.226736 0.050360 -1.625849 53 1 0 4.917065 0.594547 -2.671682 54 6 0 4.492515 -0.774610 0.283637 55 1 0 3.655756 -1.075997 0.910659 56 6 0 5.780920 -1.437721 0.607106 57 1 0 6.010166 -1.371770 1.671239 58 1 0 6.625092 -1.049415 0.042080 59 17 0 5.710207 -3.220453 0.253146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633041 0.0881516 0.0721242 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2034859739 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000042 0.000006 -0.000025 Rot= 1.000000 0.000001 0.000002 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) = -1298.96089004 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12407388D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764712 0.000757755 0.000188163 2 6 0.000004708 -0.000158248 -0.000008301 3 6 0.000001542 0.000139711 -0.000120270 4 6 -0.000042914 -0.000017645 -0.000018062 5 6 -0.000055890 -0.000074340 -0.000035503 6 6 0.001701740 -0.000702019 -0.000200312 7 1 -0.000036549 0.000020941 0.000116164 8 1 -0.000007273 0.000003768 -0.000007309 9 1 -0.000032458 -0.000011265 -0.000013385 10 1 -0.000021529 0.000045689 -0.000011464 11 1 -0.000004730 -0.000005228 0.000001233 12 1 -0.000031469 -0.000041739 0.000040431 13 6 -0.000401381 -0.000379788 0.000308114 14 1 0.000211320 -0.000099123 -0.000300982 15 1 0.000451057 0.000220588 0.000051656 16 1 -0.000076459 0.000199279 0.000061633 17 6 -0.000165467 0.000189770 -0.000038473 18 1 -0.000059385 -0.000190073 -0.000030417 19 1 0.000339384 0.000062078 0.000003828 20 1 -0.000013149 -0.000009784 0.000036486 21 6 0.000239603 -0.000158359 0.000120981 22 1 -0.000218473 0.000168797 -0.000144758 23 1 0.000020461 -0.000006599 0.000010976 24 1 -0.000061986 -0.000006310 -0.000012274 25 6 -0.000029610 0.000010200 -0.000061271 26 1 -0.000005010 0.000011104 -0.000001224 27 1 0.000000358 -0.000005984 0.000001986 28 6 0.000021831 0.000020836 0.000061491 29 1 0.000005595 -0.000002734 0.000004129 30 1 0.000006814 -0.000017400 -0.000003146 31 6 -0.000083566 -0.000009989 -0.000036107 32 1 0.000044665 0.000004922 0.000144492 33 6 -0.000006730 -0.000047177 -0.000129689 34 6 0.000308246 0.000009530 0.000308602 35 1 0.000267853 0.000181180 -0.000152249 36 1 -0.000581089 0.000173995 -0.000054469 37 1 0.000066806 -0.000307542 -0.000020988 38 6 -0.000007633 -0.000024854 -0.000028760 39 1 -0.000003180 0.000003459 0.000010862 40 7 0.001028827 0.000639445 -0.000132336 41 1 -0.000141604 0.000040601 0.000105926 42 1 -0.000080991 -0.000112288 0.000142540 43 1 -0.000683440 -0.000125040 -0.000176710 44 1 -0.000085964 -0.000414159 0.000051622 45 1 0.000012068 -0.000001518 -0.000004769 46 6 0.000026210 -0.000001232 -0.000025604 47 1 -0.000011814 -0.000007354 0.000018068 48 1 -0.000008110 -0.000007097 -0.000003895 49 6 0.000018193 0.000045477 -0.000077333 50 6 -0.000275447 -0.000233883 0.000183243 51 1 0.000094990 0.000501710 0.000176860 52 1 0.000361726 -0.000308060 0.000055211 53 1 -0.000191511 0.000007195 -0.000419401 54 6 0.000030896 -0.000025154 0.000042329 55 1 -0.000025095 -0.000024845 0.000036339 56 6 -0.000011743 0.000016369 0.000017346 57 1 0.000011910 0.000006635 0.000001580 58 1 -0.000004372 0.000002187 -0.000011270 59 17 -0.000046072 0.000053605 -0.000021560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764712 RMS 0.000266241 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 = 0.13738 NET REACTION COORDINATE UP TO THIS POINT = 24.96479 # 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 -5.218453 -0.755476 -0.481985 2 6 0 -1.918901 1.331342 0.033210 3 6 0 -1.950898 0.274592 0.859858 4 6 0 -1.789664 -1.120312 0.305822 5 6 0 -3.086852 -1.966548 0.309552 6 6 0 -4.080239 -1.461798 -0.696873 7 1 0 -1.778048 1.121696 -1.028276 8 1 0 -1.404921 -1.073415 -0.717985 9 1 0 -1.042532 -1.664839 0.895836 10 1 0 -2.801250 -2.998116 0.060821 11 1 0 -3.506390 -1.989453 1.319529 12 1 0 -3.763104 -1.561158 -1.737728 13 6 0 -5.999964 -0.192997 -1.635979 14 1 0 -5.586987 -0.486958 -2.603872 15 1 0 -7.056053 -0.479983 -1.593567 16 1 0 -5.987271 0.901747 -1.587381 17 6 0 -5.758321 -0.414368 0.876193 18 1 0 -5.637720 0.660144 1.049253 19 1 0 -6.833110 -0.613494 0.939360 20 1 0 -5.254214 -0.931621 1.692459 21 6 0 -2.088953 0.357645 2.355225 22 1 0 -1.194863 -0.041953 2.845962 23 1 0 -2.238407 1.375792 2.712741 24 1 0 -2.933646 -0.238431 2.719679 25 6 0 -2.005647 2.789980 0.363515 26 1 0 -2.958641 3.190080 -0.008956 27 1 0 -2.010801 2.955503 1.443588 28 6 0 -0.872710 3.607277 -0.291312 29 1 0 -0.964193 3.531353 -1.380309 30 1 0 -1.030938 4.663376 -0.037296 31 6 0 1.372224 2.701204 -0.787487 32 1 0 1.009972 2.623777 -1.813664 33 6 0 0.517789 3.190892 0.124078 34 6 0 0.840128 3.384289 1.579066 35 1 0 0.203405 2.757943 2.213555 36 1 0 1.875441 3.147158 1.821224 37 1 0 0.656920 4.422868 1.877337 38 6 0 2.773579 2.209736 -0.587743 39 1 0 3.134515 2.415860 0.423118 40 7 0 -5.826725 -3.861940 -0.675910 41 1 0 -5.294716 -4.490870 -1.277880 42 1 0 -5.838960 -4.239803 0.271806 43 1 0 -6.784526 -3.798367 -1.023257 44 1 0 -5.365760 -2.882358 -0.673626 45 1 0 3.439782 2.747523 -1.273181 46 6 0 2.879324 0.696040 -0.858143 47 1 0 2.182341 0.174377 -0.194792 48 1 0 2.542258 0.502463 -1.886279 49 6 0 4.264561 0.126021 -0.686111 50 6 0 5.304195 0.628220 -1.647447 51 1 0 5.588036 1.661231 -1.418927 52 1 0 6.214466 0.028533 -1.646604 53 1 0 4.908234 0.628545 -2.668254 54 6 0 4.492031 -0.774867 0.283741 55 1 0 3.655969 -1.076221 0.911760 56 6 0 5.781142 -1.437036 0.605934 57 1 0 6.012482 -1.370059 1.669545 58 1 0 6.624091 -1.048779 0.039007 59 17 0 5.709813 -3.219946 0.253085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633395 0.0881579 0.0721284 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2106236707 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000050 0.000043 0.000013 Rot= 1.000000 -0.000019 -0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089075 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12359563D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002028041 -0.000862578 -0.000178248 2 6 -0.000021344 0.000157960 -0.000041538 3 6 -0.000010075 -0.000164553 0.000170261 4 6 0.000061487 0.000009759 0.000049030 5 6 0.000099480 0.000117704 0.000042613 6 6 -0.002028421 0.000864737 0.000156103 7 1 0.000025416 -0.000018351 -0.000091600 8 1 0.000007896 -0.000002068 -0.000000727 9 1 0.000044181 0.000007802 0.000015032 10 1 0.000059262 -0.000102407 0.000002523 11 1 -0.000020284 0.000014420 0.000036201 12 1 0.000077928 0.000021206 -0.000056010 13 6 0.000495837 0.000506957 -0.000412868 14 1 -0.000287223 0.000159286 0.000438509 15 1 -0.000425797 -0.000250225 -0.000048798 16 1 0.000092895 -0.000397799 -0.000070658 17 6 0.000128489 -0.000133894 0.000073192 18 1 0.000030828 0.000103911 0.000009359 19 1 -0.000284256 -0.000051423 0.000021848 20 1 -0.000015911 0.000037921 -0.000071164 21 6 -0.000259867 0.000134863 -0.000274575 22 1 0.000301429 -0.000217897 0.000163889 23 1 -0.000041289 0.000163284 0.000011403 24 1 0.000012921 -0.000046476 0.000032277 25 6 -0.000017681 -0.000004527 0.000000671 26 1 0.000012745 -0.000007928 0.000015483 27 1 0.000008533 0.000004105 -0.000004735 28 6 -0.000013072 -0.000002626 -0.000004566 29 1 -0.000005475 -0.000002121 -0.000001924 30 1 -0.000000728 0.000009584 -0.000002315 31 6 0.000038149 -0.000041315 0.000067836 32 1 -0.000025717 0.000004956 -0.000090254 33 6 0.000006125 -0.000012391 0.000086615 34 6 -0.000050491 0.000188176 -0.000059250 35 1 -0.000034559 -0.000079198 -0.000022585 36 1 0.000159440 -0.000016187 0.000015873 37 1 -0.000036063 -0.000024289 0.000031560 38 6 0.000007416 -0.000014700 0.000006942 39 1 -0.000002133 -0.000001320 -0.000012629 40 7 -0.000977869 -0.000734135 0.000053288 41 1 0.000052714 0.000090502 0.000001008 42 1 0.000086135 0.000101846 -0.000163662 43 1 0.000677802 0.000087686 0.000173499 44 1 0.000122354 0.000414598 -0.000090881 45 1 -0.000010400 -0.000006288 0.000004571 46 6 -0.000009120 -0.000004860 0.000013762 47 1 -0.000002318 -0.000006005 0.000006474 48 1 0.000001301 0.000000327 -0.000007357 49 6 -0.000024402 -0.000026226 -0.000007093 50 6 0.000085257 0.000037936 0.000088399 51 1 -0.000023096 -0.000015132 -0.000046546 52 1 -0.000037372 0.000041784 -0.000019740 53 1 -0.000040071 -0.000018669 0.000022795 54 6 0.000000043 -0.000004449 -0.000008345 55 1 -0.000010040 -0.000014881 -0.000001183 56 6 -0.000006504 -0.000006098 -0.000039072 57 1 -0.000006929 -0.000005258 0.000010408 58 1 0.000006562 -0.000001927 -0.000006045 59 17 -0.000002164 0.000016891 0.000012946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028421 RMS 0.000283245 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 = 0.13655 NET REACTION COORDINATE UP TO THIS POINT = 25.10134 # 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 -5.215149 -0.754969 -0.482299 2 6 0 -1.919185 1.331827 0.032955 3 6 0 -1.951384 0.274897 0.859791 4 6 0 -1.790181 -1.120015 0.306029 5 6 0 -3.087403 -1.966542 0.309477 6 6 0 -4.082666 -1.463101 -0.697725 7 1 0 -1.778319 1.122160 -1.028679 8 1 0 -1.404946 -1.073265 -0.717627 9 1 0 -1.042892 -1.664148 0.896396 10 1 0 -2.800628 -2.998641 0.062224 11 1 0 -3.507192 -1.988606 1.319592 12 1 0 -3.762933 -1.561532 -1.738278 13 6 0 -5.999039 -0.192425 -1.635632 14 1 0 -5.590331 -0.487367 -2.603069 15 1 0 -7.055766 -0.481871 -1.591219 16 1 0 -5.985336 0.900768 -1.588804 17 6 0 -5.757940 -0.415434 0.875674 18 1 0 -5.641766 0.659874 1.048375 19 1 0 -6.832849 -0.618724 0.937925 20 1 0 -5.252503 -0.930321 1.692295 21 6 0 -2.089085 0.359021 2.354731 22 1 0 -1.195011 -0.043387 2.845981 23 1 0 -2.236896 1.378209 2.711567 24 1 0 -2.934387 -0.236012 2.719964 25 6 0 -2.004991 2.790379 0.363883 26 1 0 -2.958220 3.191090 -0.007118 27 1 0 -2.008563 2.955540 1.443996 28 6 0 -0.872410 3.607485 -0.291678 29 1 0 -0.964051 3.530821 -1.380597 30 1 0 -1.030798 4.663698 -0.038273 31 6 0 1.372321 2.700934 -0.787416 32 1 0 1.009631 2.622505 -1.813496 33 6 0 0.518325 3.191934 0.123859 34 6 0 0.840887 3.385908 1.578826 35 1 0 0.217911 2.744766 2.211608 36 1 0 1.880642 3.166982 1.817501 37 1 0 0.639391 4.418782 1.882594 38 6 0 2.773496 2.209121 -0.587682 39 1 0 3.134650 2.415618 0.422985 40 7 0 -5.827122 -3.863732 -0.675489 41 1 0 -5.296494 -4.490433 -1.280907 42 1 0 -5.834297 -4.242132 0.271860 43 1 0 -6.784644 -3.797777 -1.019505 44 1 0 -5.365321 -2.882639 -0.674530 45 1 0 3.440031 2.745707 -1.273723 46 6 0 2.878337 0.695290 -0.856983 47 1 0 2.181751 0.174125 -0.192775 48 1 0 2.540679 0.501109 -1.884848 49 6 0 4.263577 0.125563 -0.685763 50 6 0 5.303543 0.630129 -1.645739 51 1 0 5.609489 1.652930 -1.396454 52 1 0 6.202330 0.012127 -1.667569 53 1 0 4.897013 0.661204 -2.662678 54 6 0 4.491594 -0.776113 0.283189 55 1 0 3.655931 -1.079146 0.910999 56 6 0 5.781558 -1.437093 0.604039 57 1 0 6.014886 -1.368702 1.667190 58 1 0 6.623182 -1.048898 0.034949 59 17 0 5.709957 -3.220253 0.253368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632854 0.0881679 0.0721263 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2562180819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000013 0.000007 0.000009 Rot= 1.000000 -0.000024 -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) = -1298.96088616 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12222938D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117823 0.000892870 0.000156770 2 6 0.000022509 -0.000070911 0.000033249 3 6 0.000011902 0.000118002 -0.000160826 4 6 -0.000061216 -0.000002947 -0.000060602 5 6 -0.000090065 -0.000159070 -0.000046434 6 6 0.002276975 -0.000939837 -0.000079317 7 1 -0.000001696 0.000012133 0.000005893 8 1 -0.000012432 0.000001442 0.000000996 9 1 -0.000051495 -0.000010730 -0.000015977 10 1 -0.000113655 0.000181441 0.000010831 11 1 0.000039381 -0.000027082 -0.000085500 12 1 -0.000161348 -0.000028300 0.000113187 13 6 -0.000531273 -0.000616031 0.000490037 14 1 0.000371493 -0.000182654 -0.000538207 15 1 0.000344360 0.000237786 0.000064567 16 1 -0.000098388 0.000569736 0.000067462 17 6 -0.000058321 0.000078572 -0.000080098 18 1 -0.000002754 -0.000073417 -0.000000838 19 1 0.000262586 0.000026552 -0.000060928 20 1 0.000011091 -0.000018853 0.000059933 21 6 0.000203830 -0.000066052 0.000345741 22 1 -0.000287852 0.000205888 -0.000161340 23 1 0.000052393 -0.000240578 -0.000018687 24 1 0.000015618 0.000066158 -0.000016792 25 6 0.000030785 -0.000003538 0.000005417 26 1 -0.000023535 0.000008020 -0.000010560 27 1 0.000005254 0.000001321 0.000017844 28 6 0.000014808 0.000003434 -0.000007204 29 1 -0.000004311 -0.000002768 -0.000011376 30 1 -0.000007164 0.000009474 -0.000007775 31 6 0.000006114 0.000030691 -0.000031261 32 1 0.000001095 0.000002015 -0.000011902 33 6 0.000026160 0.000047539 0.000034990 34 6 -0.000118248 -0.000092233 -0.000291056 35 1 -0.000213286 -0.000208606 0.000172947 36 1 0.000407425 -0.000088889 0.000024875 37 1 -0.000115351 0.000355939 0.000050865 38 6 -0.000010700 -0.000005198 0.000004747 39 1 0.000006104 0.000006225 0.000018293 40 7 0.000630269 0.000549643 0.000046029 41 1 -0.000044242 -0.000050487 0.000023213 42 1 -0.000077713 0.000005277 -0.000103932 43 1 -0.000335105 -0.000102827 -0.000029359 44 1 -0.000144181 -0.000363426 0.000056394 45 1 0.000011932 0.000014650 -0.000009397 46 6 -0.000055174 -0.000031750 0.000043550 47 1 0.000001529 0.000010482 -0.000006242 48 1 -0.000001396 -0.000000574 0.000012007 49 6 -0.000056095 -0.000074764 0.000095882 50 6 0.000321180 0.000208087 -0.000284739 51 1 -0.000137769 -0.000528008 -0.000207630 52 1 -0.000447775 0.000418023 0.000006642 53 1 0.000286384 -0.000036659 0.000473897 54 6 -0.000037154 -0.000014329 -0.000033690 55 1 0.000017051 0.000017929 -0.000016388 56 6 0.000027410 0.000012730 -0.000051238 57 1 -0.000007213 0.000000635 -0.000024257 58 1 -0.000010830 -0.000005313 0.000014284 59 17 0.000029925 -0.000046860 0.000013015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276975 RMS 0.000307857 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 = 0.13620 NET REACTION COORDINATE UP TO THIS POINT = 25.23753 # 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 -5.218306 -0.755927 -0.482415 2 6 0 -1.917783 1.332264 0.033448 3 6 0 -1.950763 0.275211 0.859939 4 6 0 -1.789705 -1.119752 0.305917 5 6 0 -3.086658 -1.966232 0.309833 6 6 0 -4.079818 -1.461837 -0.696737 7 1 0 -1.776688 1.123030 -1.028291 8 1 0 -1.405239 -1.072812 -0.717983 9 1 0 -1.042379 -1.664126 0.895807 10 1 0 -2.801216 -2.997727 0.061242 11 1 0 -3.506310 -1.989163 1.319701 12 1 0 -3.763195 -1.561538 -1.737612 13 6 0 -6.000663 -0.194283 -1.636329 14 1 0 -5.586408 -0.486554 -2.604330 15 1 0 -7.056234 -0.484182 -1.594285 16 1 0 -5.990892 0.900753 -1.587272 17 6 0 -5.758615 -0.415397 0.875599 18 1 0 -5.642039 0.659893 1.047687 19 1 0 -6.832903 -0.618763 0.938753 20 1 0 -5.252362 -0.930093 1.692161 21 6 0 -2.088983 0.358574 2.355283 22 1 0 -1.196379 -0.044752 2.846005 23 1 0 -2.234821 1.377215 2.712830 24 1 0 -2.935933 -0.234411 2.719752 25 6 0 -2.003368 2.790781 0.364790 26 1 0 -2.957614 3.191348 -0.003924 27 1 0 -2.004106 2.955781 1.445022 28 6 0 -0.872268 3.607895 -0.293112 29 1 0 -0.964668 3.529353 -1.381871 30 1 0 -1.031154 4.664400 -0.041265 31 6 0 1.373002 2.702614 -0.788475 32 1 0 1.010954 2.624618 -1.814903 33 6 0 0.518722 3.193654 0.122535 34 6 0 0.840010 3.385069 1.578258 35 1 0 0.240465 2.716512 2.207157 36 1 0 1.888522 3.198392 1.810716 37 1 0 0.605037 4.408555 1.892644 38 6 0 2.773510 2.209369 -0.587453 39 1 0 3.134079 2.415889 0.423483 40 7 0 -5.826102 -3.862927 -0.675822 41 1 0 -5.292045 -4.491138 -1.276764 42 1 0 -5.839602 -4.240410 0.271554 43 1 0 -6.782508 -3.799618 -1.024898 44 1 0 -5.365891 -2.882554 -0.673279 45 1 0 3.441217 2.744613 -1.273452 46 6 0 2.877082 0.695127 -0.855499 47 1 0 2.180691 0.174788 -0.190475 48 1 0 2.538690 0.500345 -1.882985 49 6 0 4.262420 0.125357 -0.684946 50 6 0 5.302074 0.631915 -1.644431 51 1 0 5.608058 1.653087 -1.394339 52 1 0 6.200175 0.015302 -1.668412 53 1 0 4.895645 0.664906 -2.660067 54 6 0 4.490956 -0.777604 0.282555 55 1 0 3.655610 -1.081988 0.910033 56 6 0 5.781555 -1.437759 0.602465 57 1 0 6.016045 -1.368208 1.665255 58 1 0 6.622266 -1.049616 0.032045 59 17 0 5.710355 -3.221249 0.253677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632396 0.0881740 0.0721257 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2383885827 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000034 -0.000006 -0.000016 Rot= 1.000000 -0.000020 0.000000 -0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088870 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12107845D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001967663 -0.000809075 -0.000108037 2 6 0.000004534 0.000006621 -0.000004332 3 6 0.000014064 -0.000041877 0.000062876 4 6 0.000072780 0.000027051 0.000049376 5 6 0.000095896 0.000170766 0.000054340 6 6 -0.002151257 0.000859618 0.000028439 7 1 -0.000012739 -0.000004438 0.000045029 8 1 0.000020441 -0.000002888 -0.000001679 9 1 0.000055124 0.000005556 0.000013819 10 1 0.000121273 -0.000176706 -0.000012487 11 1 -0.000027538 0.000030460 0.000069453 12 1 0.000175110 0.000005594 -0.000102309 13 6 0.000458844 0.000577230 -0.000468165 14 1 -0.000348968 0.000157174 0.000502021 15 1 -0.000279014 -0.000192303 -0.000087840 16 1 0.000101758 -0.000596231 -0.000040368 17 6 -0.000059305 -0.000045168 0.000112884 18 1 -0.000006765 -0.000017746 -0.000008351 19 1 -0.000126833 0.000022077 0.000086765 20 1 -0.000046609 0.000037173 -0.000081953 21 6 -0.000216286 0.000022659 -0.000234036 22 1 0.000223196 -0.000155311 0.000154004 23 1 -0.000019014 0.000157478 0.000023583 24 1 0.000031335 -0.000034226 -0.000005356 25 6 0.000021703 0.000009225 0.000047603 26 1 0.000007639 -0.000012244 0.000004212 27 1 -0.000006497 -0.000004694 -0.000016319 28 6 0.000003044 0.000004507 -0.000035083 29 1 -0.000000207 -0.000000543 0.000006110 30 1 -0.000002542 0.000003436 0.000004638 31 6 0.000018739 0.000037603 -0.000035209 32 1 0.000020732 0.000003517 0.000051325 33 6 0.000010615 0.000026497 -0.000031840 34 6 -0.000006298 -0.000068410 0.000197852 35 1 0.000155517 0.000206536 -0.000114410 36 1 -0.000282972 0.000034984 -0.000023556 37 1 0.000083092 -0.000239530 -0.000090616 38 6 -0.000001588 0.000025053 -0.000000830 39 1 -0.000010415 0.000006785 -0.000010326 40 7 -0.000264697 -0.000323710 -0.000133007 41 1 -0.000005334 0.000077872 0.000007821 42 1 0.000063623 -0.000025077 0.000172148 43 1 0.000092482 0.000037479 -0.000030007 44 1 0.000104998 0.000225725 -0.000043599 45 1 -0.000004816 -0.000003704 0.000003758 46 6 -0.000016341 0.000022062 0.000045232 47 1 0.000001186 0.000004161 0.000007457 48 1 0.000001753 -0.000001506 -0.000007430 49 6 -0.000022418 0.000015322 -0.000003941 50 6 -0.000240925 -0.000055371 0.000109901 51 1 0.000033733 0.000275358 0.000078674 52 1 0.000232414 -0.000171106 0.000067843 53 1 -0.000060698 -0.000042089 -0.000243327 54 6 -0.000011825 -0.000020595 -0.000015138 55 1 -0.000006008 0.000009991 0.000016792 56 6 0.000005584 -0.000008407 -0.000044102 57 1 0.000004243 -0.000004526 0.000002935 58 1 0.000004064 -0.000005307 0.000002951 59 17 0.000030729 -0.000042783 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002151257 RMS 0.000270085 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 = 0.13464 NET REACTION COORDINATE UP TO THIS POINT = 25.37217 # 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 -5.215426 -0.755470 -0.482291 2 6 0 -1.917940 1.332715 0.034420 3 6 0 -1.950382 0.275402 0.860461 4 6 0 -1.789686 -1.119110 0.305657 5 6 0 -3.086866 -1.965759 0.309599 6 6 0 -4.082665 -1.462835 -0.697618 7 1 0 -1.777657 1.123593 -1.027266 8 1 0 -1.405090 -1.071705 -0.718213 9 1 0 -1.041915 -1.663590 0.895114 10 1 0 -2.799730 -2.997902 0.062546 11 1 0 -3.506228 -1.987626 1.319867 12 1 0 -3.762037 -1.560928 -1.738021 13 6 0 -5.999349 -0.193669 -1.636189 14 1 0 -5.588966 -0.487127 -2.603269 15 1 0 -7.055572 -0.485221 -1.593850 16 1 0 -5.987895 0.899230 -1.588068 17 6 0 -5.758770 -0.415797 0.875614 18 1 0 -5.638736 0.658654 1.049734 19 1 0 -6.834142 -0.615036 0.937087 20 1 0 -5.255977 -0.933444 1.692051 21 6 0 -2.088999 0.358224 2.355555 22 1 0 -1.198088 -0.049945 2.847580 23 1 0 -2.230978 1.377508 2.713853 24 1 0 -2.938190 -0.232187 2.718882 25 6 0 -2.002728 2.791185 0.366042 26 1 0 -2.957628 3.191925 -0.000675 27 1 0 -2.001034 2.956190 1.446258 28 6 0 -0.872474 3.607652 -0.294047 29 1 0 -0.965610 3.527576 -1.382623 30 1 0 -1.031158 4.664509 -0.043442 31 6 0 1.373558 2.703871 -0.789100 32 1 0 1.012458 2.626542 -1.815758 33 6 0 0.518519 3.193831 0.121707 34 6 0 0.838599 3.383491 1.577906 35 1 0 0.254770 2.699378 2.204744 36 1 0 1.891376 3.217853 1.806998 37 1 0 0.583034 4.400208 1.897744 38 6 0 2.773731 2.210431 -0.587131 39 1 0 3.133489 2.416977 0.424058 40 7 0 -5.826372 -3.863392 -0.675743 41 1 0 -5.286759 -4.494379 -1.268435 42 1 0 -5.846917 -4.234844 0.274334 43 1 0 -6.779467 -3.801997 -1.034008 44 1 0 -5.365417 -2.882481 -0.674956 45 1 0 3.441769 2.745492 -1.272820 46 6 0 2.877086 0.696039 -0.854901 47 1 0 2.180885 0.176034 -0.189472 48 1 0 2.538172 0.501142 -1.882181 49 6 0 4.262398 0.125776 -0.684744 50 6 0 5.301486 0.631746 -1.644739 51 1 0 5.585692 1.663257 -1.412575 52 1 0 6.211409 0.032447 -1.647208 53 1 0 4.905102 0.636291 -2.664825 54 6 0 4.491084 -0.777526 0.282431 55 1 0 3.655857 -1.081289 0.910338 56 6 0 5.781476 -1.438388 0.602256 57 1 0 6.015910 -1.368963 1.665030 58 1 0 6.622500 -1.050848 0.032043 59 17 0 5.710367 -3.221846 0.253614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632046 0.0881788 0.0721273 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2874148360 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000003 -0.000022 0.000029 Rot= 1.000000 0.000006 0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088575 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12084615D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399481 0.000954925 0.000096332 2 6 0.000019803 0.000081432 0.000018934 3 6 -0.000006477 -0.000034745 0.000053181 4 6 -0.000079997 -0.000032842 -0.000065484 5 6 -0.000108448 -0.000189375 -0.000084421 6 6 0.002624817 -0.001007821 -0.000025206 7 1 0.000013908 -0.000000857 -0.000077614 8 1 -0.000023638 0.000000071 -0.000003564 9 1 -0.000063449 -0.000011033 -0.000013955 10 1 -0.000156916 0.000226543 0.000016353 11 1 0.000019945 -0.000035017 -0.000076704 12 1 -0.000252582 -0.000020324 0.000149477 13 6 -0.000511994 -0.000742938 0.000583058 14 1 0.000423549 -0.000163774 -0.000583237 15 1 0.000336802 0.000221798 0.000141833 16 1 -0.000105418 0.000741163 0.000023142 17 6 0.000147389 0.000004765 -0.000157003 18 1 0.000025866 0.000065298 0.000021177 19 1 0.000079335 -0.000045643 -0.000124837 20 1 0.000062447 -0.000039642 0.000102344 21 6 0.000270645 -0.000090076 0.000227614 22 1 -0.000226172 0.000145537 -0.000181718 23 1 -0.000004654 -0.000087578 -0.000019064 24 1 -0.000051285 0.000025744 0.000015993 25 6 0.000028338 0.000009775 0.000020446 26 1 -0.000007622 0.000006993 -0.000006670 27 1 -0.000009756 -0.000000852 0.000003732 28 6 -0.000024926 -0.000013233 -0.000020379 29 1 -0.000002583 0.000001129 -0.000001122 30 1 0.000002595 -0.000013197 0.000004773 31 6 -0.000002100 0.000027666 0.000010472 32 1 -0.000021233 0.000006977 -0.000033179 33 6 -0.000026576 0.000003061 -0.000069958 34 6 0.000057757 0.000051250 0.000176136 35 1 0.000080558 0.000154771 -0.000112027 36 1 -0.000268782 -0.000003073 -0.000004363 37 1 0.000123045 -0.000203121 -0.000017388 38 6 0.000008078 0.000006769 0.000010471 39 1 0.000009311 -0.000001495 0.000012761 40 7 0.000079232 0.000185876 0.000171183 41 1 0.000055497 -0.000080631 -0.000046981 42 1 -0.000066682 0.000044198 -0.000214948 43 1 0.000048220 -0.000004132 0.000094558 44 1 -0.000101110 -0.000150623 -0.000011915 45 1 -0.000000439 0.000007293 -0.000010649 46 6 0.000033369 0.000026741 0.000002892 47 1 -0.000011552 -0.000017650 0.000005605 48 1 0.000001701 0.000000791 -0.000015778 49 6 0.000020336 0.000054847 -0.000034722 50 6 -0.000110118 -0.000102620 0.000209265 51 1 0.000049662 0.000312659 0.000063573 52 1 0.000223588 -0.000180226 0.000005348 53 1 -0.000184483 -0.000020021 -0.000292050 54 6 0.000037667 -0.000017307 0.000020854 55 1 -0.000019764 -0.000015154 0.000021559 56 6 -0.000020880 -0.000016243 0.000003013 57 1 -0.000005193 0.000002010 0.000030794 58 1 0.000012595 0.000018345 0.000002382 59 17 -0.000021745 -0.000047182 -0.000014319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624817 RMS 0.000322578 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 = 0.13666 NET REACTION COORDINATE UP TO THIS POINT = 25.50883 # 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 -5.218334 -0.755802 -0.482514 2 6 0 -1.917205 1.332470 0.034647 3 6 0 -1.950423 0.274942 0.860745 4 6 0 -1.789639 -1.119682 0.305731 5 6 0 -3.086643 -1.966081 0.309731 6 6 0 -4.079612 -1.461739 -0.696812 7 1 0 -1.776284 1.123525 -1.027237 8 1 0 -1.405637 -1.072065 -0.718329 9 1 0 -1.042048 -1.664478 0.894901 10 1 0 -2.801358 -2.997637 0.061357 11 1 0 -3.506325 -1.988646 1.319656 12 1 0 -3.763919 -1.561882 -1.737838 13 6 0 -6.000170 -0.193511 -1.636122 14 1 0 -5.585533 -0.484779 -2.604276 15 1 0 -7.055600 -0.483633 -1.594207 16 1 0 -5.990706 0.901700 -1.586525 17 6 0 -5.758111 -0.415278 0.875652 18 1 0 -5.633704 0.658703 1.051145 19 1 0 -6.834104 -0.611082 0.936181 20 1 0 -5.256909 -0.935886 1.691681 21 6 0 -2.088649 0.357700 2.355971 22 1 0 -1.198251 -0.051250 2.846403 23 1 0 -2.228989 1.377310 2.713996 24 1 0 -2.939168 -0.230951 2.719937 25 6 0 -2.002734 2.790936 0.366172 26 1 0 -2.957896 3.191076 -0.000560 27 1 0 -2.001337 2.956036 1.446363 28 6 0 -0.872945 3.607755 -0.294045 29 1 0 -0.966329 3.527784 -1.382619 30 1 0 -1.031727 4.664496 -0.043202 31 6 0 1.373259 2.704272 -0.789329 32 1 0 1.012502 2.628080 -1.816369 33 6 0 0.518014 3.193724 0.121518 34 6 0 0.837900 3.382788 1.577963 35 1 0 0.246034 2.707499 2.204890 36 1 0 1.886979 3.205902 1.809711 37 1 0 0.593817 4.401895 1.895453 38 6 0 2.773534 2.211034 -0.587101 39 1 0 3.133215 2.417855 0.424083 40 7 0 -5.825808 -3.863262 -0.676214 41 1 0 -5.279383 -4.495135 -1.262414 42 1 0 -5.855923 -4.232496 0.273959 43 1 0 -6.775248 -3.803480 -1.043223 44 1 0 -5.366881 -2.881548 -0.674045 45 1 0 3.440975 2.746796 -1.272757 46 6 0 2.877806 0.696681 -0.855123 47 1 0 2.181520 0.176193 -0.190081 48 1 0 2.539229 0.501898 -1.882574 49 6 0 4.263297 0.126577 -0.684442 50 6 0 5.301094 0.631322 -1.645928 51 1 0 5.559117 1.675877 -1.436834 52 1 0 6.225162 0.052320 -1.624473 53 1 0 4.913680 0.601095 -2.670655 54 6 0 4.491604 -0.776970 0.282823 55 1 0 3.655940 -1.080260 0.910550 56 6 0 5.781215 -1.438918 0.603689 57 1 0 6.013798 -1.370842 1.667026 58 1 0 6.623497 -1.051235 0.035415 59 17 0 5.710078 -3.222139 0.253176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631816 0.0881798 0.0721291 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2298176215 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000024 0.000020 -0.000025 Rot= 1.000000 0.000009 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) = -1298.96088455 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12175257D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002294763 -0.000905386 -0.000026069 2 6 -0.000034159 -0.000142680 0.000031536 3 6 0.000034682 0.000066715 -0.000123680 4 6 0.000075884 0.000031401 0.000057152 5 6 0.000106107 0.000151446 0.000113409 6 6 -0.002479740 0.000930052 0.000002589 7 1 -0.000014005 0.000002371 0.000087022 8 1 0.000015655 -0.000004222 0.000010693 9 1 0.000050384 0.000008248 0.000017282 10 1 0.000133449 -0.000193743 -0.000010422 11 1 -0.000010977 0.000023675 0.000031681 12 1 0.000273831 0.000013557 -0.000134263 13 6 0.000424051 0.000740344 -0.000546576 14 1 -0.000369355 0.000126465 0.000511766 15 1 -0.000334726 -0.000195302 -0.000139103 16 1 0.000105102 -0.000715307 -0.000007925 17 6 -0.000211984 0.000017027 0.000148540 18 1 -0.000039641 -0.000074450 -0.000028721 19 1 0.000002949 0.000045949 0.000130528 20 1 -0.000057313 0.000036556 -0.000111562 21 6 -0.000272293 0.000092918 -0.000069607 22 1 0.000127887 -0.000071913 0.000145780 23 1 0.000020418 -0.000081682 0.000000425 24 1 0.000144844 0.000060746 -0.000058720 25 6 -0.000018302 -0.000026679 0.000009694 26 1 -0.000001266 0.000000207 -0.000014245 27 1 -0.000006050 0.000002832 0.000002225 28 6 0.000001159 -0.000000428 -0.000005822 29 1 0.000009249 0.000009690 0.000007256 30 1 -0.000000201 0.000016159 0.000006474 31 6 -0.000016961 -0.000003273 -0.000049688 32 1 0.000022309 -0.000022575 0.000072663 33 6 0.000009726 0.000002802 0.000055298 34 6 -0.000155053 -0.000051630 -0.000457791 35 1 -0.000327086 -0.000306357 0.000227341 36 1 0.000560842 -0.000142334 0.000056062 37 1 -0.000100651 0.000492392 0.000111496 38 6 -0.000027368 0.000022470 -0.000008447 39 1 -0.000002379 -0.000005065 -0.000006965 40 7 0.000338761 0.000053965 -0.000252413 41 1 -0.000188989 0.000138317 0.000153992 42 1 0.000052049 -0.000066969 0.000180222 43 1 -0.000249388 -0.000060742 -0.000146943 44 1 0.000069423 -0.000059314 0.000055070 45 1 0.000002817 0.000002148 0.000003516 46 6 0.000007181 0.000016193 -0.000027904 47 1 0.000008889 0.000004381 -0.000014340 48 1 0.000009876 0.000000130 0.000002075 49 6 0.000026328 -0.000031310 0.000069865 50 6 0.000334635 0.000140176 -0.000351854 51 1 -0.000046210 -0.000558100 -0.000145888 52 1 -0.000472258 0.000334643 -0.000093031 53 1 0.000222055 0.000062099 0.000515227 54 6 -0.000007322 0.000073763 -0.000003676 55 1 0.000009883 0.000010470 -0.000024138 56 6 0.000006751 -0.000010613 0.000078086 57 1 -0.000008401 -0.000005350 -0.000017767 58 1 -0.000010267 -0.000011544 0.000011125 59 17 -0.000039593 0.000016663 -0.000028533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479740 RMS 0.000323778 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 = 0.13660 NET REACTION COORDINATE UP TO THIS POINT = 25.64543 # 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 -5.215441 -0.755674 -0.482222 2 6 0 -1.918213 1.332250 0.034618 3 6 0 -1.950247 0.275036 0.860693 4 6 0 -1.789701 -1.119562 0.305886 5 6 0 -3.086886 -1.966263 0.309498 6 6 0 -4.082414 -1.463024 -0.697702 7 1 0 -1.777721 1.122977 -1.027014 8 1 0 -1.405183 -1.072166 -0.717989 9 1 0 -1.042100 -1.664244 0.895336 10 1 0 -2.799851 -2.998185 0.061926 11 1 0 -3.506446 -1.988733 1.319553 12 1 0 -3.761744 -1.561114 -1.738098 13 6 0 -5.999398 -0.193255 -1.635938 14 1 0 -5.589184 -0.487099 -2.603261 15 1 0 -7.055931 -0.483271 -1.593076 16 1 0 -5.986644 0.899874 -1.587708 17 6 0 -5.758026 -0.415764 0.875866 18 1 0 -5.632800 0.657892 1.051916 19 1 0 -6.834214 -0.610212 0.936488 20 1 0 -5.257826 -0.937187 1.691609 21 6 0 -2.088273 0.357639 2.355914 22 1 0 -1.196654 -0.048978 2.847299 23 1 0 -2.231759 1.376083 2.714743 24 1 0 -2.936213 -0.233925 2.719423 25 6 0 -2.003941 2.790830 0.365586 26 1 0 -2.958192 3.190979 -0.003513 27 1 0 -2.005293 2.956234 1.445707 28 6 0 -0.873016 3.608116 -0.292663 29 1 0 -0.965783 3.530063 -1.381388 30 1 0 -1.031734 4.664525 -0.040250 31 6 0 1.372683 2.703369 -0.788516 32 1 0 1.011194 2.625860 -1.814876 33 6 0 0.517927 3.193402 0.122483 34 6 0 0.838576 3.383067 1.578391 35 1 0 0.221412 2.731140 2.207150 36 1 0 1.881041 3.172609 1.815906 37 1 0 0.626582 4.412627 1.888706 38 6 0 2.773463 2.211191 -0.587275 39 1 0 3.133634 2.417731 0.423763 40 7 0 -5.825970 -3.862957 -0.676680 41 1 0 -5.283430 -4.496192 -1.263483 42 1 0 -5.852550 -4.231714 0.274119 43 1 0 -6.777283 -3.803875 -1.040782 44 1 0 -5.365008 -2.882885 -0.675697 45 1 0 3.440022 2.748501 -1.272609 46 6 0 2.879136 0.697209 -0.856675 47 1 0 2.182202 0.175692 -0.193130 48 1 0 2.542116 0.503228 -1.884799 49 6 0 4.264648 0.127290 -0.684579 50 6 0 5.301768 0.629813 -1.647838 51 1 0 5.551505 1.677718 -1.450089 52 1 0 6.229528 0.058613 -1.619048 53 1 0 4.916724 0.585876 -2.672197 54 6 0 4.492005 -0.775603 0.283500 55 1 0 3.655484 -1.078043 0.910486 56 6 0 5.780637 -1.438799 0.605984 57 1 0 6.010815 -1.372604 1.669963 58 1 0 6.624377 -1.050773 0.040109 59 17 0 5.709421 -3.221596 0.252730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631768 0.0881784 0.0721316 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2246302500 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000008 -0.000064 0.000007 Rot= 1.000000 0.000010 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96088858 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12407225D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002173640 0.000890852 -0.000006361 2 6 0.000039684 0.000153115 -0.000076947 3 6 -0.000035347 -0.000089508 0.000135840 4 6 -0.000072766 -0.000032120 -0.000049155 5 6 -0.000097183 -0.000113019 -0.000134638 6 6 0.002334786 -0.000859518 -0.000026304 7 1 0.000007015 -0.000002903 -0.000084459 8 1 -0.000001313 0.000003337 -0.000010902 9 1 -0.000042743 -0.000002515 -0.000011104 10 1 -0.000106379 0.000159791 0.000012844 11 1 0.000005997 -0.000011375 -0.000003381 12 1 -0.000266339 -0.000010029 0.000147582 13 6 -0.000311953 -0.000613140 0.000522872 14 1 0.000314288 -0.000119224 -0.000448071 15 1 0.000312620 0.000162245 0.000119724 16 1 -0.000095037 0.000593951 0.000004556 17 6 0.000217873 0.000022964 -0.000099366 18 1 0.000003306 0.000003153 0.000010429 19 1 0.000038096 -0.000051239 -0.000112173 20 1 0.000032912 -0.000003205 0.000091101 21 6 0.000261753 -0.000186666 0.000024170 22 1 -0.000080405 0.000062560 -0.000110708 23 1 -0.000026666 0.000211566 0.000012370 24 1 -0.000181323 -0.000104223 0.000073314 25 6 -0.000033272 0.000009046 -0.000026496 26 1 -0.000006085 -0.000000989 0.000000078 27 1 -0.000000834 -0.000002478 -0.000004947 28 6 -0.000011243 0.000010284 0.000041108 29 1 -0.000005821 -0.000005191 -0.000011507 30 1 -0.000006830 0.000002556 -0.000003001 31 6 0.000023668 -0.000035276 0.000103243 32 1 -0.000041026 0.000008902 -0.000132302 33 6 -0.000002193 -0.000013275 0.000093752 34 6 -0.000042966 -0.000072846 0.000162545 35 1 0.000090362 0.000108645 -0.000019336 36 1 -0.000035355 0.000030654 -0.000027665 37 1 -0.000012412 -0.000094149 -0.000098975 38 6 0.000010326 -0.000001040 0.000011407 39 1 -0.000002982 -0.000001357 -0.000005756 40 7 -0.000538915 -0.000138687 0.000266592 41 1 0.000332964 -0.000266728 -0.000305249 42 1 -0.000042471 0.000023785 -0.000036817 43 1 0.000266569 0.000144068 0.000144168 44 1 -0.000038493 0.000195082 -0.000080179 45 1 -0.000009704 -0.000010125 0.000001564 46 6 0.000021506 -0.000005116 -0.000034645 47 1 0.000004626 0.000012065 -0.000005443 48 1 -0.000005341 -0.000004487 0.000015962 49 6 0.000013382 -0.000007927 0.000022706 50 6 -0.000003144 -0.000045037 -0.000132735 51 1 0.000029437 -0.000076896 0.000046898 52 1 -0.000051572 -0.000008506 0.000001951 53 1 0.000069417 0.000061381 0.000018355 54 6 0.000004434 0.000029660 0.000019243 55 1 0.000011419 0.000014783 0.000000343 56 6 -0.000006239 0.000019745 0.000064035 57 1 0.000004055 0.000008721 -0.000032882 58 1 -0.000011872 -0.000004762 -0.000001197 59 17 -0.000050631 0.000050645 -0.000036049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334786 RMS 0.000289344 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 = 0.13493 NET REACTION COORDINATE UP TO THIS POINT = 25.78036 # 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 -5.217772 -0.755791 -0.482436 2 6 0 -1.918046 1.331897 0.033902 3 6 0 -1.950567 0.274730 0.860552 4 6 0 -1.789283 -1.119997 0.306001 5 6 0 -3.086348 -1.966383 0.309592 6 6 0 -4.079483 -1.462082 -0.697001 7 1 0 -1.776976 1.122326 -1.027798 8 1 0 -1.404532 -1.072729 -0.717806 9 1 0 -1.042055 -1.664588 0.895841 10 1 0 -2.800751 -2.998115 0.061547 11 1 0 -3.506158 -1.988751 1.319570 12 1 0 -3.763563 -1.561948 -1.737992 13 6 0 -5.999437 -0.193052 -1.635871 14 1 0 -5.587001 -0.486519 -2.603983 15 1 0 -7.055523 -0.480961 -1.592667 16 1 0 -5.987100 0.901836 -1.587534 17 6 0 -5.757463 -0.415312 0.875835 18 1 0 -5.634272 0.658751 1.050624 19 1 0 -6.833155 -0.612146 0.937137 20 1 0 -5.255458 -0.934870 1.691947 21 6 0 -2.088256 0.357771 2.355824 22 1 0 -1.195138 -0.046012 2.845988 23 1 0 -2.233364 1.377470 2.712894 24 1 0 -2.935529 -0.235202 2.720933 25 6 0 -2.005332 2.790465 0.364330 26 1 0 -2.958848 3.189936 -0.007464 27 1 0 -2.009958 2.956114 1.444379 28 6 0 -0.873186 3.608109 -0.291307 29 1 0 -0.965110 3.531832 -1.380254 30 1 0 -1.031638 4.664234 -0.037431 31 6 0 1.371957 2.702381 -0.787738 32 1 0 1.009971 2.625869 -1.814533 33 6 0 0.517423 3.191760 0.124007 34 6 0 0.839271 3.383888 1.579176 35 1 0 0.200614 2.757324 2.212795 36 1 0 1.875228 3.144734 1.821356 37 1 0 0.656799 4.423141 1.877851 38 6 0 2.773255 2.210885 -0.587646 39 1 0 3.134302 2.417712 0.422980 40 7 0 -5.825944 -3.863977 -0.677014 41 1 0 -5.286221 -4.492260 -1.273691 42 1 0 -5.845179 -4.238935 0.271236 43 1 0 -6.779012 -3.800384 -1.032876 44 1 0 -5.366345 -2.881875 -0.674391 45 1 0 3.439003 2.748577 -1.273462 46 6 0 2.879270 0.697043 -0.857284 47 1 0 2.182364 0.175580 -0.193773 48 1 0 2.542140 0.503033 -1.885304 49 6 0 4.264604 0.126876 -0.685238 50 6 0 5.302791 0.627787 -1.648570 51 1 0 5.567515 1.668912 -1.439509 52 1 0 6.222536 0.044655 -1.630840 53 1 0 4.913834 0.601406 -2.671073 54 6 0 4.491992 -0.774515 0.284142 55 1 0 3.655749 -1.075295 0.912130 56 6 0 5.780512 -1.437924 0.606424 57 1 0 6.010920 -1.371873 1.670233 58 1 0 6.624142 -1.049862 0.040499 59 17 0 5.708936 -3.220656 0.252506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632159 0.0881797 0.0721363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1963445808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000049 0.000064 -0.000038 Rot= 1.000000 -0.000005 0.000002 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) = -1298.96088711 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12391315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126913 -0.000890851 0.000018826 2 6 -0.000077670 -0.000159633 0.000060809 3 6 0.000026338 0.000070387 -0.000152093 4 6 0.000085242 0.000021492 0.000047002 5 6 0.000112813 0.000070396 0.000152712 6 6 -0.002236002 0.000814540 0.000050536 7 1 0.000008936 0.000008596 0.000058795 8 1 -0.000000423 -0.000002111 0.000011750 9 1 0.000039568 0.000002988 0.000012110 10 1 0.000071062 -0.000091438 -0.000009424 11 1 0.000005826 0.000007969 -0.000027152 12 1 0.000246623 0.000007602 -0.000137759 13 6 0.000241236 0.000525023 -0.000443488 14 1 -0.000240484 0.000095765 0.000357684 15 1 -0.000279026 -0.000135601 -0.000108170 16 1 0.000068362 -0.000493158 -0.000005576 17 6 -0.000178184 -0.000034860 0.000102216 18 1 -0.000015629 0.000034133 -0.000004248 19 1 -0.000043498 0.000023416 0.000095207 20 1 -0.000025190 0.000017310 -0.000095326 21 6 -0.000284423 0.000282586 0.000040640 22 1 0.000033710 -0.000036095 0.000085962 23 1 0.000021726 -0.000348740 -0.000030321 24 1 0.000246255 0.000164646 -0.000095590 25 6 -0.000039686 -0.000013638 -0.000046564 26 1 0.000010590 0.000001102 0.000004824 27 1 0.000007905 0.000001499 -0.000007312 28 6 0.000018594 0.000008893 0.000046564 29 1 0.000009013 0.000001908 0.000010806 30 1 0.000010431 -0.000004202 -0.000004967 31 6 -0.000084496 -0.000021173 -0.000079495 32 1 0.000063876 0.000004350 0.000189161 33 6 -0.000019574 -0.000053698 -0.000072340 34 6 0.000223922 0.000111896 0.000325695 35 1 0.000321074 0.000219151 -0.000235454 36 1 -0.000552877 0.000182036 -0.000043114 37 1 0.000080503 -0.000428021 -0.000016790 38 6 -0.000023096 -0.000027197 -0.000036916 39 1 0.000001395 0.000002661 0.000012120 40 7 0.000917658 0.000345469 -0.000339389 41 1 -0.000369308 0.000253702 0.000310802 42 1 0.000019481 -0.000060207 0.000123796 43 1 -0.000524926 -0.000168894 -0.000213206 44 1 0.000001409 -0.000326130 0.000111610 45 1 0.000019286 0.000001041 -0.000005878 46 6 0.000030122 -0.000001783 -0.000020514 47 1 -0.000018158 -0.000015713 0.000028074 48 1 -0.000008764 -0.000003808 -0.000017055 49 6 0.000016089 0.000032530 -0.000092482 50 6 -0.000258104 -0.000233454 0.000261292 51 1 0.000090240 0.000529147 0.000169048 52 1 0.000389842 -0.000309291 0.000036355 53 1 -0.000243307 -0.000010794 -0.000428749 54 6 0.000019856 -0.000005116 0.000019158 55 1 -0.000027716 -0.000034419 0.000029961 56 6 -0.000031028 0.000004862 -0.000016288 57 1 0.000016078 -0.000004799 0.000044634 58 1 0.000021438 0.000010238 -0.000025187 59 17 -0.000041841 0.000057493 -0.000007300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236002 RMS 0.000306269 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 = 0.13721 NET REACTION COORDINATE UP TO THIS POINT = 25.91756 # 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 -5.214961 -0.755775 -0.482042 2 6 0 -1.919071 1.331914 0.033337 3 6 0 -1.950814 0.275168 0.860050 4 6 0 -1.789129 -1.119643 0.306160 5 6 0 -3.086101 -1.966593 0.309691 6 6 0 -4.081597 -1.463352 -0.697218 7 1 0 -1.777393 1.122363 -1.028219 8 1 0 -1.404045 -1.072688 -0.717510 9 1 0 -1.041731 -1.663710 0.896420 10 1 0 -2.799276 -2.998229 0.061672 11 1 0 -3.505503 -1.989442 1.319714 12 1 0 -3.761758 -1.561662 -1.737785 13 6 0 -5.998708 -0.193666 -1.636027 14 1 0 -5.588406 -0.488786 -2.603458 15 1 0 -7.055424 -0.482026 -1.592609 16 1 0 -5.985071 0.899999 -1.588943 17 6 0 -5.757511 -0.415727 0.875905 18 1 0 -5.639574 0.659349 1.049008 19 1 0 -6.832386 -0.617428 0.938354 20 1 0 -5.252668 -0.931717 1.692240 21 6 0 -2.089067 0.358598 2.355303 22 1 0 -1.194397 -0.040444 2.846769 23 1 0 -2.240445 1.375812 2.713244 24 1 0 -2.932097 -0.238928 2.719615 25 6 0 -2.005882 2.790476 0.363831 26 1 0 -2.958828 3.190627 -0.008618 27 1 0 -2.011039 2.955889 1.443901 28 6 0 -0.872919 3.607929 -0.290792 29 1 0 -0.964326 3.532223 -1.379799 30 1 0 -1.031148 4.664013 -0.036627 31 6 0 1.371851 2.701565 -0.787055 32 1 0 1.009301 2.623700 -1.813040 33 6 0 0.517650 3.191616 0.124536 34 6 0 0.840508 3.386144 1.579215 35 1 0 0.204217 2.760895 2.214390 36 1 0 1.875470 3.149220 1.821373 37 1 0 0.657772 4.424547 1.876570 38 6 0 2.773257 2.210117 -0.587617 39 1 0 3.134685 2.416892 0.422939 40 7 0 -5.824911 -3.863170 -0.677283 41 1 0 -5.295705 -4.491573 -1.281646 42 1 0 -5.833628 -4.242005 0.270154 43 1 0 -6.783858 -3.798870 -1.021598 44 1 0 -5.362991 -2.884037 -0.674918 45 1 0 3.439327 2.747239 -1.273730 46 6 0 2.878522 0.696226 -0.857014 47 1 0 2.181910 0.175171 -0.192765 48 1 0 2.540665 0.502034 -1.884802 49 6 0 4.263693 0.125926 -0.685744 50 6 0 5.303248 0.627884 -1.647329 51 1 0 5.593642 1.658248 -1.413521 52 1 0 6.210258 0.022711 -1.652383 53 1 0 4.904254 0.636224 -2.667187 54 6 0 4.491521 -0.774860 0.284099 55 1 0 3.655820 -1.075967 0.912748 56 6 0 5.780688 -1.437386 0.605340 57 1 0 6.012830 -1.370684 1.668877 58 1 0 6.623404 -1.049297 0.037826 59 17 0 5.708494 -3.220260 0.252373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2632379 0.0881904 0.0721418 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2792004198 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000053 -0.000007 0.000045 Rot= 1.000000 -0.000017 -0.000002 -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) = -1298.96089050 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12265607D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001776874 0.000759941 0.000008098 2 6 0.000056620 0.000121313 -0.000114912 3 6 -0.000021932 -0.000043218 0.000128714 4 6 -0.000061221 -0.000023252 -0.000010107 5 6 -0.000076366 -0.000025495 -0.000144310 6 6 0.001860221 -0.000623861 -0.000087199 7 1 -0.000024048 -0.000003150 0.000005256 8 1 -0.000004066 0.000002067 -0.000013061 9 1 -0.000031344 -0.000006293 -0.000011275 10 1 -0.000036013 0.000029857 0.000004493 11 1 -0.000024171 -0.000006623 0.000045572 12 1 -0.000183124 -0.000027811 0.000124872 13 6 -0.000054499 -0.000331985 0.000290644 14 1 0.000138260 -0.000039795 -0.000187400 15 1 0.000184952 0.000059301 0.000091509 16 1 -0.000039452 0.000280371 0.000006068 17 6 0.000134510 0.000065516 -0.000077298 18 1 0.000000020 -0.000084827 -0.000011453 19 1 0.000071718 -0.000012634 -0.000071140 20 1 0.000008007 0.000000192 0.000068693 21 6 0.000254146 -0.000274122 -0.000189082 22 1 0.000062158 -0.000014456 -0.000044412 23 1 -0.000032317 0.000469917 0.000050674 24 1 -0.000304949 -0.000225023 0.000123970 25 6 0.000000434 0.000017011 -0.000009257 26 1 -0.000004773 0.000003447 0.000009625 27 1 0.000005584 -0.000003906 0.000010385 28 6 -0.000001691 0.000004575 0.000000149 29 1 -0.000010076 -0.000008241 -0.000008889 30 1 -0.000006237 -0.000005490 -0.000003108 31 6 0.000047635 -0.000033445 0.000084311 32 1 -0.000039384 -0.000001133 -0.000121757 33 6 0.000014673 0.000010926 0.000051272 34 6 -0.000053608 0.000132409 -0.000280767 35 1 -0.000233042 -0.000272502 0.000135048 36 1 0.000415370 -0.000090889 0.000036894 37 1 -0.000100192 0.000289856 0.000096576 38 6 0.000020166 -0.000016506 0.000017917 39 1 -0.000003797 -0.000002909 -0.000009629 40 7 -0.001101125 -0.000559557 0.000248583 41 1 0.000264948 -0.000090079 -0.000173302 42 1 0.000009271 0.000090003 -0.000226121 43 1 0.000737745 0.000133778 0.000276599 44 1 0.000038139 0.000375324 -0.000151920 45 1 -0.000015739 -0.000005725 0.000004845 46 6 -0.000025216 -0.000011705 0.000012540 47 1 0.000002316 -0.000001865 -0.000004909 48 1 0.000002610 -0.000000013 0.000007073 49 6 -0.000033878 -0.000027696 0.000018724 50 6 0.000205521 0.000113129 -0.000018974 51 1 -0.000072565 -0.000207179 -0.000114932 52 1 -0.000191919 0.000176498 -0.000028604 53 1 0.000050052 -0.000017356 0.000187990 54 6 -0.000008732 -0.000033408 0.000009039 55 1 -0.000000803 -0.000010767 -0.000012882 56 6 0.000027716 0.000001721 -0.000009885 57 1 -0.000017353 0.000005492 -0.000045464 58 1 -0.000025252 -0.000013042 0.000015493 59 17 0.000002965 0.000013312 0.000010422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860221 RMS 0.000261269 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 = 0.13578 NET REACTION COORDINATE UP TO THIS POINT = 26.05334 # 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 -5.217254 -0.756301 -0.482503 2 6 0 -1.918192 1.332305 0.033401 3 6 0 -1.950695 0.275261 0.860080 4 6 0 -1.789202 -1.119719 0.306272 5 6 0 -3.086071 -1.966405 0.309887 6 6 0 -4.079276 -1.462367 -0.697063 7 1 0 -1.777671 1.122759 -1.028175 8 1 0 -1.404303 -1.072876 -0.717507 9 1 0 -1.041889 -1.663811 0.896488 10 1 0 -2.799921 -2.998243 0.062130 11 1 0 -3.506189 -1.988750 1.319814 12 1 0 -3.762118 -1.561868 -1.737822 13 6 0 -5.999043 -0.194120 -1.636212 14 1 0 -5.586775 -0.487552 -2.603879 15 1 0 -7.055082 -0.483595 -1.593424 16 1 0 -5.987421 0.900275 -1.587957 17 6 0 -5.758099 -0.416151 0.875438 18 1 0 -5.642146 0.659130 1.047353 19 1 0 -6.832494 -0.619796 0.938355 20 1 0 -5.252005 -0.930437 1.692322 21 6 0 -2.088865 0.358959 2.355155 22 1 0 -1.195348 -0.043491 2.846157 23 1 0 -2.235613 1.378918 2.711515 24 1 0 -2.935601 -0.235124 2.720237 25 6 0 -2.004401 2.790852 0.364456 26 1 0 -2.958071 3.191202 -0.005923 27 1 0 -2.007321 2.955899 1.444621 28 6 0 -0.872534 3.608419 -0.291724 29 1 0 -0.964499 3.531254 -1.380601 30 1 0 -1.031455 4.664590 -0.038618 31 6 0 1.372177 2.701869 -0.787440 32 1 0 1.009381 2.623025 -1.813487 33 6 0 0.518430 3.193609 0.123655 34 6 0 0.840940 3.387117 1.578772 35 1 0 0.224040 2.738362 2.210370 36 1 0 1.883094 3.176425 1.815689 37 1 0 0.630646 4.417548 1.885750 38 6 0 2.773107 2.209476 -0.587395 39 1 0 3.134371 2.416412 0.423174 40 7 0 -5.825261 -3.864925 -0.676968 41 1 0 -5.293202 -4.489948 -1.283564 42 1 0 -5.832822 -4.244854 0.269541 43 1 0 -6.782250 -3.798512 -1.021002 44 1 0 -5.364932 -2.882875 -0.674836 45 1 0 3.439855 2.745262 -1.273857 46 6 0 2.877240 0.695387 -0.855665 47 1 0 2.180885 0.174777 -0.190748 48 1 0 2.538936 0.500634 -1.883231 49 6 0 4.262508 0.125555 -0.685025 50 6 0 5.301882 0.630614 -1.645425 51 1 0 5.606927 1.653398 -1.397101 52 1 0 6.200915 0.013795 -1.667627 53 1 0 4.894996 0.660897 -2.661825 54 6 0 4.490849 -0.776701 0.283307 55 1 0 3.655412 -1.080162 0.911215 56 6 0 5.780964 -1.437705 0.603344 57 1 0 6.014917 -1.369196 1.666294 58 1 0 6.622166 -1.049508 0.033713 59 17 0 5.709006 -3.220845 0.252788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631741 0.0881959 0.0721366 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2471094381 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000025 0.000029 -0.000023 Rot= 1.000000 -0.000031 -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) = -1298.96089114 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12171477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705405 -0.000732960 -0.000033850 2 6 -0.000048350 -0.000060963 0.000121440 3 6 0.000011171 0.000005419 -0.000093977 4 6 0.000066099 0.000035110 0.000002524 5 6 0.000100650 0.000004365 0.000150785 6 6 -0.001712877 0.000577166 0.000103301 7 1 0.000040614 -0.000002869 -0.000067956 8 1 0.000005898 -0.000002531 0.000011818 9 1 0.000028244 0.000003876 0.000008216 10 1 0.000011005 0.000010361 0.000000556 11 1 0.000035088 0.000003563 -0.000065128 12 1 0.000139211 0.000026324 -0.000093274 13 6 -0.000088930 0.000187527 -0.000214891 14 1 -0.000067064 0.000027662 0.000098731 15 1 -0.000092991 -0.000002149 -0.000072403 16 1 0.000017631 -0.000191162 -0.000003528 17 6 -0.000132083 -0.000071397 0.000094927 18 1 0.000009496 0.000050398 0.000012173 19 1 -0.000030731 0.000017200 0.000057282 20 1 -0.000032320 0.000021120 -0.000093101 21 6 -0.000285699 0.000301651 0.000241648 22 1 -0.000069255 0.000015831 0.000024842 23 1 0.000047609 -0.000515656 -0.000053720 24 1 0.000331629 0.000237991 -0.000119224 25 6 0.000019328 -0.000018190 0.000024417 26 1 -0.000001883 -0.000006014 -0.000002365 27 1 0.000007178 0.000007726 0.000000201 28 6 0.000007605 -0.000005561 -0.000024131 29 1 0.000002828 0.000004151 -0.000000991 30 1 -0.000004424 0.000025117 -0.000005716 31 6 0.000011437 0.000037651 -0.000046780 32 1 0.000012721 0.000003406 0.000010286 33 6 0.000025506 0.000037349 0.000057175 34 6 -0.000131233 -0.000143683 -0.000142738 35 1 -0.000084921 -0.000060315 0.000096513 36 1 0.000220805 -0.000040874 0.000004204 37 1 -0.000070628 0.000180415 -0.000015717 38 6 -0.000019443 0.000003603 0.000007952 39 1 0.000000566 0.000006038 -0.000000181 40 7 0.001143078 0.000610571 -0.000218810 41 1 -0.000300903 0.000134171 0.000235700 42 1 -0.000022643 -0.000039362 0.000052217 43 1 -0.000701581 -0.000204115 -0.000220419 44 1 -0.000066969 -0.000433036 0.000152326 45 1 0.000013192 0.000007337 -0.000004954 46 6 -0.000060380 -0.000020622 0.000039373 47 1 0.000011569 0.000023180 -0.000008245 48 1 0.000003509 0.000002262 0.000018915 49 6 -0.000050411 -0.000078085 0.000081449 50 6 0.000108030 0.000098559 -0.000164678 51 1 -0.000063419 -0.000244825 -0.000100131 52 1 -0.000209757 0.000217658 0.000035693 53 1 0.000181774 -0.000035608 0.000226764 54 6 -0.000049682 0.000013619 -0.000050412 55 1 0.000018515 0.000026239 -0.000013485 56 6 0.000004179 0.000003774 -0.000065795 57 1 0.000006940 -0.000009536 0.000013726 58 1 0.000014135 -0.000001327 -0.000002531 59 17 0.000035930 -0.000047551 0.000013976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712877 RMS 0.000248596 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 = 0.13623 NET REACTION COORDINATE UP TO THIS POINT = 26.18957 # 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 -5.215492 -0.756422 -0.482491 2 6 0 -1.917578 1.332899 0.034140 3 6 0 -1.950331 0.275759 0.860475 4 6 0 -1.789030 -1.118973 0.306196 5 6 0 -3.085866 -1.965970 0.310048 6 6 0 -4.080930 -1.462953 -0.697084 7 1 0 -1.776034 1.123830 -1.027670 8 1 0 -1.404393 -1.071791 -0.717633 9 1 0 -1.041390 -1.663141 0.896026 10 1 0 -2.799290 -2.997632 0.062280 11 1 0 -3.505385 -1.988515 1.320001 12 1 0 -3.761533 -1.561425 -1.737649 13 6 0 -5.999561 -0.195133 -1.636505 14 1 0 -5.586900 -0.487583 -2.604126 15 1 0 -7.055229 -0.486020 -1.594151 16 1 0 -5.989421 0.898924 -1.588092 17 6 0 -5.758322 -0.416658 0.875329 18 1 0 -5.640808 0.658409 1.048586 19 1 0 -6.833141 -0.618820 0.937229 20 1 0 -5.253642 -0.932574 1.691806 21 6 0 -2.088706 0.359073 2.355682 22 1 0 -1.196836 -0.046444 2.846897 23 1 0 -2.233257 1.377197 2.714069 24 1 0 -2.935919 -0.232949 2.719544 25 6 0 -2.003142 2.791354 0.365688 26 1 0 -2.957775 3.191792 -0.002074 27 1 0 -2.002789 2.956316 1.445917 28 6 0 -0.872610 3.608540 -0.293095 29 1 0 -0.965295 3.529507 -1.381789 30 1 0 -1.031575 4.665171 -0.041656 31 6 0 1.372832 2.703632 -0.788427 32 1 0 1.011044 2.625867 -1.814962 33 6 0 0.518445 3.194539 0.122551 34 6 0 0.839376 3.385369 1.578348 35 1 0 0.245544 2.710815 2.206579 36 1 0 1.889892 3.206486 1.809311 37 1 0 0.596541 4.406597 1.894749 38 6 0 2.773144 2.210099 -0.587112 39 1 0 3.133634 2.416859 0.423792 40 7 0 -5.823695 -3.863504 -0.677303 41 1 0 -5.288749 -4.493042 -1.275219 42 1 0 -5.838912 -4.239165 0.270963 43 1 0 -6.780131 -3.802646 -1.028636 44 1 0 -5.363372 -2.883730 -0.675012 45 1 0 3.440907 2.745040 -1.273242 46 6 0 2.876414 0.695706 -0.854679 47 1 0 2.180234 0.175767 -0.189181 48 1 0 2.537538 0.500642 -1.881933 49 6 0 4.261745 0.125570 -0.684525 50 6 0 5.300785 0.631590 -1.644776 51 1 0 5.594031 1.658719 -1.405908 52 1 0 6.205712 0.025480 -1.656533 53 1 0 4.899783 0.647595 -2.662614 54 6 0 4.490427 -0.777523 0.282764 55 1 0 3.655157 -1.081429 0.910530 56 6 0 5.780771 -1.438480 0.602407 57 1 0 6.015143 -1.369609 1.665287 58 1 0 6.621828 -1.050609 0.032334 59 17 0 5.709162 -3.221833 0.252930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631415 0.0882068 0.0721416 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3222157299 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000010 -0.000040 0.000021 Rot= 1.000000 -0.000007 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) = -1298.96089222 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12097472D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341179 0.000598090 0.000053265 2 6 0.000060439 0.000028566 -0.000091222 3 6 0.000020780 0.000027011 0.000029850 4 6 -0.000043723 -0.000017554 -0.000001394 5 6 -0.000079843 0.000035037 -0.000130229 6 6 0.001304164 -0.000430714 -0.000108999 7 1 -0.000046772 0.000008903 0.000102071 8 1 0.000000737 0.000003137 -0.000010194 9 1 -0.000015329 -0.000003866 -0.000006476 10 1 0.000009388 -0.000024925 -0.000002363 11 1 -0.000027212 -0.000000466 0.000057236 12 1 -0.000087093 -0.000035545 0.000074081 13 6 0.000270455 -0.000000541 0.000098943 14 1 -0.000015769 -0.000016181 0.000003219 15 1 -0.000044687 -0.000062069 0.000037053 16 1 0.000010522 0.000024286 0.000011800 17 6 0.000062355 0.000049205 -0.000069193 18 1 -0.000005232 -0.000066084 -0.000008690 19 1 0.000061768 0.000002928 -0.000034921 20 1 0.000011795 -0.000009102 0.000066132 21 6 0.000227369 -0.000277236 -0.000167898 22 1 0.000056819 -0.000005110 0.000001213 23 1 -0.000028380 0.000406558 0.000052258 24 1 -0.000273119 -0.000196820 0.000096367 25 6 0.000029004 0.000027086 0.000030704 26 1 -0.000006699 0.000001051 -0.000003954 27 1 -0.000015340 -0.000010453 -0.000005195 28 6 0.000001067 0.000009483 -0.000017506 29 1 -0.000003819 -0.000005612 0.000003174 30 1 0.000000809 -0.000024111 0.000006582 31 6 -0.000002557 0.000035271 -0.000028977 32 1 0.000013897 0.000004415 0.000054912 33 6 -0.000022043 0.000007484 -0.000109835 34 6 0.000102490 -0.000004329 0.000328335 35 1 0.000217008 0.000271319 -0.000173233 36 1 -0.000486350 0.000062798 -0.000027548 37 1 0.000146857 -0.000367624 -0.000092352 38 6 0.000011786 0.000023199 -0.000005504 39 1 -0.000005298 0.000002355 -0.000000714 40 7 -0.001055050 -0.000547177 0.000137166 41 1 0.000293932 -0.000138732 -0.000256752 42 1 0.000045006 0.000021978 0.000059600 43 1 0.000616912 0.000188451 0.000173901 44 1 0.000059136 0.000416219 -0.000137884 45 1 -0.000008169 -0.000002800 0.000000429 46 6 0.000025511 0.000032780 0.000023486 47 1 -0.000013031 -0.000012856 0.000013278 48 1 -0.000004592 -0.000000354 -0.000019013 49 6 0.000011875 0.000087985 -0.000069689 50 6 -0.000339119 -0.000137679 0.000274540 51 1 0.000080332 0.000510972 0.000152353 52 1 0.000424219 -0.000349133 0.000056686 53 1 -0.000213346 -0.000035582 -0.000470448 54 6 0.000033164 -0.000057880 0.000031191 55 1 -0.000019125 -0.000007832 0.000033269 56 6 0.000001658 -0.000009408 -0.000003545 57 1 -0.000004122 0.000005122 -0.000010889 58 1 -0.000009705 -0.000001117 0.000010061 59 17 0.000005446 -0.000032798 -0.000008537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341179 RMS 0.000222297 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 = 0.13790 NET REACTION COORDINATE UP TO THIS POINT = 26.32747 # 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 -5.217041 -0.756315 -0.482419 2 6 0 -1.917289 1.332785 0.034929 3 6 0 -1.949756 0.275439 0.861008 4 6 0 -1.788688 -1.119115 0.306131 5 6 0 -3.085654 -1.965768 0.310054 6 6 0 -4.079393 -1.462171 -0.696903 7 1 0 -1.776868 1.123596 -1.026677 8 1 0 -1.404287 -1.071579 -0.717804 9 1 0 -1.041035 -1.663645 0.895539 10 1 0 -2.799286 -2.997670 0.062546 11 1 0 -3.505367 -1.987857 1.320118 12 1 0 -3.761478 -1.561389 -1.737567 13 6 0 -5.998656 -0.194131 -1.636512 14 1 0 -5.585721 -0.486760 -2.603835 15 1 0 -7.054752 -0.485302 -1.595334 16 1 0 -5.988139 0.899857 -1.587268 17 6 0 -5.758285 -0.416233 0.875534 18 1 0 -5.635079 0.657653 1.050597 19 1 0 -6.833924 -0.612722 0.936344 20 1 0 -5.257009 -0.936028 1.691849 21 6 0 -2.088715 0.357906 2.356246 22 1 0 -1.198346 -0.050663 2.847861 23 1 0 -2.229303 1.377977 2.714056 24 1 0 -2.939506 -0.231243 2.719631 25 6 0 -2.003374 2.791281 0.366108 26 1 0 -2.958220 3.191186 -0.001793 27 1 0 -2.003217 2.956569 1.446281 28 6 0 -0.873104 3.608279 -0.293271 29 1 0 -0.966217 3.528909 -1.381908 30 1 0 -1.031897 4.664915 -0.041933 31 6 0 1.372874 2.704414 -0.788777 32 1 0 1.011697 2.627456 -1.815471 33 6 0 0.517838 3.194019 0.122214 34 6 0 0.838225 3.384131 1.578286 35 1 0 0.241356 2.714445 2.206716 36 1 0 1.886267 3.200740 1.810878 37 1 0 0.600682 4.405906 1.892881 38 6 0 2.773298 2.211439 -0.587113 39 1 0 3.133465 2.418586 0.423810 40 7 0 -5.824475 -3.865023 -0.677671 41 1 0 -5.280627 -4.494423 -1.269264 42 1 0 -5.848520 -4.236805 0.271958 43 1 0 -6.775234 -3.803073 -1.039681 44 1 0 -5.365369 -2.882536 -0.675275 45 1 0 3.440511 2.746922 -1.273217 46 6 0 2.877257 0.697012 -0.854699 47 1 0 2.181051 0.176960 -0.189255 48 1 0 2.538254 0.501940 -1.881946 49 6 0 4.262589 0.126474 -0.684382 50 6 0 5.300669 0.630339 -1.646164 51 1 0 5.567342 1.670857 -1.430846 52 1 0 6.220089 0.044676 -1.631618 53 1 0 4.910510 0.610138 -2.669383 54 6 0 4.490959 -0.776615 0.283236 55 1 0 3.655501 -1.079172 0.911492 56 6 0 5.780526 -1.438946 0.603506 57 1 0 6.013658 -1.371087 1.666657 58 1 0 6.622561 -1.051342 0.034883 59 17 0 5.708867 -3.222042 0.252474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631060 0.0882053 0.0721415 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2599720461 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000006 0.000015 -0.000013 Rot= 1.000000 0.000008 0.000008 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089468 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12209713D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001225840 -0.000576259 -0.000065224 2 6 -0.000059098 0.000028334 0.000082675 3 6 -0.000019507 -0.000097839 0.000074084 4 6 0.000041693 0.000006257 0.000004418 5 6 0.000076722 -0.000043274 0.000116067 6 6 -0.001162946 0.000411791 0.000087694 7 1 0.000040505 -0.000010059 -0.000104181 8 1 -0.000005986 -0.000005750 0.000007314 9 1 0.000010210 0.000000082 0.000006551 10 1 -0.000021652 0.000040121 0.000002060 11 1 0.000013756 -0.000003920 -0.000051892 12 1 0.000064426 0.000029534 -0.000047562 13 6 -0.000385032 -0.000127592 -0.000025201 14 1 0.000067588 0.000022634 -0.000047224 15 1 0.000165979 0.000115162 0.000003998 16 1 -0.000021104 0.000037923 -0.000029347 17 6 -0.000010453 -0.000073461 0.000033164 18 1 0.000008194 0.000116062 0.000018310 19 1 -0.000115265 -0.000023434 0.000019653 20 1 0.000011306 0.000001209 -0.000048144 21 6 -0.000208746 0.000226049 0.000134320 22 1 -0.000048417 -0.000011510 -0.000012380 23 1 -0.000000534 -0.000343204 -0.000047450 24 1 0.000283454 0.000200935 -0.000102066 25 6 -0.000013722 -0.000013131 0.000003883 26 1 0.000014417 -0.000004515 0.000003054 27 1 0.000001781 0.000006192 -0.000007921 28 6 -0.000021255 -0.000015639 -0.000004579 29 1 0.000005506 0.000007894 0.000005639 30 1 0.000003395 0.000008100 0.000001575 31 6 -0.000012630 -0.000006454 0.000018916 32 1 -0.000010422 -0.000001150 -0.000015668 33 6 0.000003629 -0.000010831 0.000013085 34 6 -0.000058990 0.000013579 -0.000346439 35 1 -0.000260841 -0.000248398 0.000161081 36 1 0.000378720 -0.000103909 0.000049136 37 1 -0.000056959 0.000370661 0.000120916 38 6 -0.000007882 -0.000006356 0.000005151 39 1 0.000007043 -0.000003521 0.000002535 40 7 0.001098364 0.000493122 -0.000146188 41 1 -0.000337052 0.000185576 0.000290858 42 1 -0.000049938 -0.000031060 -0.000084981 43 1 -0.000613253 -0.000189717 -0.000170560 44 1 -0.000038535 -0.000408047 0.000110446 45 1 0.000006218 0.000007019 -0.000004337 46 6 0.000015613 0.000008007 -0.000017482 47 1 0.000004318 -0.000004333 -0.000004790 48 1 0.000010713 0.000001282 -0.000003609 49 6 0.000003597 -0.000011992 0.000017277 50 6 0.000185355 0.000022622 -0.000085313 51 1 -0.000007307 -0.000164612 -0.000059576 52 1 -0.000178608 0.000127479 -0.000059862 53 1 0.000026924 0.000021537 0.000162689 54 6 0.000009302 0.000044615 0.000000308 55 1 -0.000009830 -0.000010419 0.000001916 56 6 -0.000020449 -0.000007133 0.000018694 57 1 -0.000002419 -0.000008323 0.000030327 58 1 0.000015804 0.000007641 -0.000000880 59 17 -0.000041538 0.000004424 -0.000014941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225840 RMS 0.000201030 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 = 0.13786 NET REACTION COORDINATE UP TO THIS POINT = 26.46533 # 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 -5.215085 -0.756614 -0.482465 2 6 0 -1.917950 1.332406 0.034498 3 6 0 -1.950329 0.275261 0.860979 4 6 0 -1.788852 -1.119460 0.306575 5 6 0 -3.085683 -1.966488 0.309854 6 6 0 -4.080314 -1.463097 -0.697351 7 1 0 -1.776411 1.123097 -1.027244 8 1 0 -1.404056 -1.072119 -0.717197 9 1 0 -1.041366 -1.663781 0.896449 10 1 0 -2.799075 -2.998052 0.061864 11 1 0 -3.505626 -1.989259 1.319672 12 1 0 -3.761283 -1.561396 -1.737992 13 6 0 -5.999030 -0.194502 -1.635941 14 1 0 -5.586840 -0.487045 -2.603988 15 1 0 -7.054653 -0.483409 -1.592437 16 1 0 -5.987556 0.899906 -1.587776 17 6 0 -5.757511 -0.417161 0.875572 18 1 0 -5.634713 0.657123 1.051384 19 1 0 -6.833593 -0.614203 0.935721 20 1 0 -5.256050 -0.937308 1.691556 21 6 0 -2.088190 0.358639 2.356024 22 1 0 -1.196184 -0.047380 2.846713 23 1 0 -2.232382 1.377069 2.714334 24 1 0 -2.935477 -0.233151 2.720221 25 6 0 -2.004490 2.790949 0.365387 26 1 0 -2.958569 3.190747 -0.004421 27 1 0 -2.006850 2.956273 1.445488 28 6 0 -0.873331 3.608746 -0.291717 29 1 0 -0.965748 3.531454 -1.380539 30 1 0 -1.032200 4.664968 -0.038681 31 6 0 1.371944 2.703228 -0.787755 32 1 0 1.009942 2.625746 -1.814106 33 6 0 0.517632 3.193798 0.123379 34 6 0 0.839176 3.385127 1.578873 35 1 0 0.216873 2.739974 2.209436 36 1 0 1.879843 3.167577 1.817463 37 1 0 0.634855 4.417239 1.885863 38 6 0 2.772935 2.211170 -0.587245 39 1 0 3.133771 2.418094 0.423482 40 7 0 -5.822503 -3.863359 -0.678454 41 1 0 -5.282092 -4.494942 -1.268896 42 1 0 -5.846162 -4.235296 0.270995 43 1 0 -6.775743 -3.804463 -1.038587 44 1 0 -5.362525 -2.883256 -0.676219 45 1 0 3.439080 2.748264 -1.273174 46 6 0 2.878417 0.697147 -0.856302 47 1 0 2.181690 0.175946 -0.192268 48 1 0 2.540930 0.502871 -1.884220 49 6 0 4.263800 0.127009 -0.684582 50 6 0 5.301288 0.628904 -1.647906 51 1 0 5.559464 1.673441 -1.442953 52 1 0 6.224812 0.050465 -1.626023 53 1 0 4.913031 0.595485 -2.671422 54 6 0 4.491235 -0.775194 0.284107 55 1 0 3.654927 -1.076999 0.911724 56 6 0 5.779755 -1.438795 0.606061 57 1 0 6.010347 -1.373253 1.670058 58 1 0 6.623484 -1.050699 0.040087 59 17 0 5.707561 -3.221447 0.251736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631181 0.0882164 0.0721527 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3003964588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000029 -0.000034 0.000007 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089554 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12354576D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001097260 0.000550595 0.000084278 2 6 0.000040559 -0.000036625 -0.000086536 3 6 0.000035339 0.000095566 -0.000126401 4 6 -0.000034987 -0.000004234 -0.000002462 5 6 -0.000061974 0.000053665 -0.000099887 6 6 0.001018308 -0.000339231 -0.000087319 7 1 -0.000034597 0.000010534 0.000083133 8 1 0.000007657 0.000004635 -0.000000707 9 1 -0.000011211 0.000004211 -0.000003186 10 1 0.000023371 -0.000043701 0.000000979 11 1 -0.000004340 0.000001446 0.000033758 12 1 -0.000041788 -0.000032986 0.000055388 13 6 0.000609045 0.000345579 -0.000061683 14 1 -0.000131010 -0.000022105 0.000124356 15 1 -0.000339235 -0.000204814 -0.000029712 16 1 0.000045921 -0.000178760 0.000044517 17 6 -0.000043759 0.000108157 0.000014276 18 1 -0.000030059 -0.000194291 -0.000038688 19 1 0.000224138 0.000022059 -0.000003571 20 1 -0.000043139 0.000032786 0.000004102 21 6 0.000198256 -0.000209653 -0.000048734 22 1 0.000020996 0.000051612 0.000011336 23 1 0.000008590 0.000259785 0.000036988 24 1 -0.000261877 -0.000179363 0.000094229 25 6 -0.000007137 -0.000006289 -0.000005334 26 1 -0.000022764 0.000010000 -0.000014294 27 1 -0.000005184 -0.000002558 0.000013775 28 6 0.000014991 0.000007251 0.000003769 29 1 -0.000000170 -0.000003425 -0.000004667 30 1 -0.000007519 0.000009173 0.000001471 31 6 0.000025187 -0.000016213 -0.000006812 32 1 -0.000006093 -0.000012799 -0.000033521 33 6 -0.000000595 0.000009617 0.000095096 34 6 -0.000090076 -0.000053604 0.000122137 35 1 0.000075200 0.000085258 -0.000016739 36 1 0.000023463 0.000019481 -0.000024219 37 1 -0.000023258 -0.000086744 -0.000084154 38 6 -0.000005017 0.000008925 0.000002946 39 1 -0.000005306 -0.000006148 -0.000005918 40 7 -0.001125625 -0.000433320 0.000123555 41 1 0.000388810 -0.000253105 -0.000354583 42 1 0.000058243 0.000014079 0.000145912 43 1 0.000583675 0.000205515 0.000163896 44 1 0.000042875 0.000386316 -0.000094605 45 1 -0.000003559 -0.000007208 0.000002554 46 6 -0.000014825 -0.000004545 -0.000019746 47 1 0.000006991 0.000012832 -0.000014193 48 1 -0.000004033 -0.000001561 0.000018966 49 6 0.000006264 -0.000023520 0.000025343 50 6 0.000005200 -0.000010512 -0.000094913 51 1 0.000024703 -0.000080104 0.000014331 52 1 -0.000058027 0.000016807 -0.000000711 53 1 0.000056893 0.000041513 0.000047881 54 6 -0.000003573 0.000002454 0.000029717 55 1 0.000021942 0.000020506 -0.000017807 56 6 0.000029561 0.000012327 0.000062373 57 1 -0.000012369 0.000006188 -0.000079692 58 1 -0.000038908 -0.000026072 0.000017818 59 17 -0.000026901 0.000064620 -0.000018088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125625 RMS 0.000189692 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 = 0.13763 NET REACTION COORDINATE UP TO THIS POINT = 26.60296 # 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 -5.216113 -0.756609 -0.482212 2 6 0 -1.918112 1.332293 0.033788 3 6 0 -1.949984 0.275481 0.860538 4 6 0 -1.788116 -1.119387 0.306678 5 6 0 -3.084934 -1.966348 0.310014 6 6 0 -4.078973 -1.462716 -0.696864 7 1 0 -1.776775 1.122604 -1.027684 8 1 0 -1.402840 -1.072473 -0.716946 9 1 0 -1.040914 -1.663432 0.897126 10 1 0 -2.798233 -2.998076 0.062109 11 1 0 -3.504740 -1.989120 1.319955 12 1 0 -3.760570 -1.561534 -1.737480 13 6 0 -5.997797 -0.193962 -1.636266 14 1 0 -5.586617 -0.488458 -2.603463 15 1 0 -7.054811 -0.483806 -1.594286 16 1 0 -5.984863 0.899710 -1.587734 17 6 0 -5.757244 -0.416749 0.875829 18 1 0 -5.636300 0.657365 1.049907 19 1 0 -6.832133 -0.615629 0.937914 20 1 0 -5.254205 -0.934854 1.691928 21 6 0 -2.088729 0.358584 2.355905 22 1 0 -1.195056 -0.042362 2.847411 23 1 0 -2.237007 1.377471 2.713039 24 1 0 -2.934617 -0.236642 2.720201 25 6 0 -2.005757 2.790855 0.364169 26 1 0 -2.958890 3.190468 -0.008571 27 1 0 -2.011381 2.956349 1.444270 28 6 0 -0.873049 3.608840 -0.290299 29 1 0 -0.964497 3.533307 -1.379331 30 1 0 -1.031640 4.664822 -0.035861 31 6 0 1.371456 2.702150 -0.786879 32 1 0 1.008704 2.624467 -1.813116 33 6 0 0.517592 3.192500 0.124986 34 6 0 0.840482 3.386321 1.579710 35 1 0 0.200963 2.762175 2.214489 36 1 0 1.875817 3.145449 1.821882 37 1 0 0.660377 4.426162 1.877046 38 6 0 2.772748 2.210436 -0.587514 39 1 0 3.134375 2.417108 0.422979 40 7 0 -5.823720 -3.865659 -0.679157 41 1 0 -5.288303 -4.491756 -1.281925 42 1 0 -5.836217 -4.243978 0.268145 43 1 0 -6.778980 -3.800086 -1.028564 44 1 0 -5.363581 -2.883905 -0.675672 45 1 0 3.438567 2.747735 -1.273657 46 6 0 2.877992 0.696560 -0.857076 47 1 0 2.181149 0.175368 -0.193236 48 1 0 2.540499 0.502509 -1.884991 49 6 0 4.263203 0.126292 -0.685330 50 6 0 5.301882 0.627697 -1.648050 51 1 0 5.579492 1.663310 -1.427246 52 1 0 6.215135 0.033786 -1.642395 53 1 0 4.907203 0.618537 -2.668741 54 6 0 4.490751 -0.774712 0.284307 55 1 0 3.654733 -1.075805 0.912445 56 6 0 5.779527 -1.437741 0.605847 57 1 0 6.010792 -1.371623 1.669420 58 1 0 6.622600 -1.049597 0.039171 59 17 0 5.707297 -3.220252 0.251761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631364 0.0882196 0.0721569 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.2817650687 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000050 0.000024 -0.000032 Rot= 1.000000 -0.000018 0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089372 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12353362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911410 -0.000472435 -0.000098384 2 6 -0.000033995 0.000062211 0.000019810 3 6 -0.000041585 -0.000113234 0.000148075 4 6 0.000040371 0.000002021 0.000004274 5 6 0.000060362 -0.000043992 0.000062203 6 6 -0.000792611 0.000288684 0.000055733 7 1 0.000022620 -0.000002303 -0.000052077 8 1 -0.000004524 -0.000000757 0.000000689 9 1 0.000007953 -0.000000626 -0.000003330 10 1 -0.000022159 0.000048992 -0.000000199 11 1 -0.000001570 0.000005728 -0.000008194 12 1 0.000013045 0.000025674 -0.000027894 13 6 -0.000731430 -0.000472441 0.000179203 14 1 0.000192321 0.000012900 -0.000202833 15 1 0.000505157 0.000270948 0.000047160 16 1 -0.000081714 0.000230550 -0.000053514 17 6 0.000109272 -0.000119446 -0.000032486 18 1 0.000018768 0.000229439 0.000047946 19 1 -0.000274384 -0.000042275 -0.000012785 20 1 0.000062306 -0.000028300 0.000027536 21 6 -0.000216699 0.000156185 -0.000045667 22 1 0.000046134 -0.000080794 0.000013641 23 1 -0.000015474 -0.000122120 -0.000023094 24 1 0.000200672 0.000116351 -0.000061469 25 6 -0.000021792 0.000023063 -0.000019719 26 1 0.000030110 -0.000014741 0.000023085 27 1 0.000009127 -0.000001747 -0.000026420 28 6 -0.000002662 0.000009858 0.000039908 29 1 0.000000657 -0.000002749 0.000006955 30 1 0.000005628 -0.000015082 -0.000007060 31 6 -0.000043770 -0.000013955 0.000025298 32 1 0.000021926 0.000014368 0.000068236 33 6 -0.000011439 -0.000021784 -0.000085137 34 6 0.000174669 0.000070365 0.000222708 35 1 0.000227777 0.000137055 -0.000165056 36 1 -0.000406404 0.000144012 -0.000031453 37 1 0.000045305 -0.000299254 -0.000014871 38 6 -0.000007269 -0.000029380 -0.000005271 39 1 -0.000007602 0.000003635 -0.000008671 40 7 0.001052642 0.000354158 -0.000133202 41 1 -0.000343601 0.000221295 0.000314314 42 1 -0.000049179 -0.000023208 -0.000102488 43 1 -0.000583640 -0.000183996 -0.000159981 44 1 -0.000031981 -0.000311070 0.000073140 45 1 0.000002226 -0.000005931 0.000000062 46 6 0.000017034 0.000000224 -0.000000281 47 1 -0.000008689 -0.000002082 0.000018811 48 1 -0.000001236 0.000001255 -0.000004663 49 6 -0.000005194 0.000037197 -0.000062247 50 6 -0.000217844 -0.000148788 0.000211092 51 1 0.000058524 0.000399184 0.000125821 52 1 0.000291728 -0.000234666 0.000037966 53 1 -0.000168924 -0.000016278 -0.000351124 54 6 -0.000000965 -0.000013128 -0.000006339 55 1 -0.000023973 -0.000021575 0.000027436 56 6 -0.000032674 -0.000002682 -0.000045795 57 1 0.000025508 -0.000004102 0.000075464 58 1 0.000039482 0.000024880 -0.000027899 59 17 -0.000007752 -0.000025310 0.000003036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052642 RMS 0.000192341 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 = 0.13797 NET REACTION COORDINATE UP TO THIS POINT = 26.74093 # 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 -5.214400 -0.756952 -0.482425 2 6 0 -1.918286 1.332731 0.033865 3 6 0 -1.950652 0.275727 0.860516 4 6 0 -1.788149 -1.118986 0.306543 5 6 0 -3.084597 -1.966545 0.310025 6 6 0 -4.079310 -1.463472 -0.697084 7 1 0 -1.776397 1.123377 -1.027739 8 1 0 -1.403148 -1.071709 -0.717144 9 1 0 -1.040451 -1.662659 0.896711 10 1 0 -2.797658 -2.998110 0.062229 11 1 0 -3.504406 -1.989186 1.319969 12 1 0 -3.760626 -1.561863 -1.737781 13 6 0 -5.997949 -0.195291 -1.636270 14 1 0 -5.585444 -0.488570 -2.604264 15 1 0 -7.053405 -0.483029 -1.592765 16 1 0 -5.986119 0.899364 -1.588933 17 6 0 -5.757281 -0.417393 0.875379 18 1 0 -5.642504 0.658404 1.047802 19 1 0 -6.832046 -0.622060 0.937393 20 1 0 -5.251051 -0.931458 1.692379 21 6 0 -2.089289 0.359408 2.355511 22 1 0 -1.195123 -0.041362 2.846881 23 1 0 -2.238789 1.377765 2.712708 24 1 0 -2.933557 -0.236755 2.720081 25 6 0 -2.005176 2.791214 0.364788 26 1 0 -2.958660 3.191185 -0.006292 27 1 0 -2.008928 2.956361 1.444882 28 6 0 -0.873085 3.608977 -0.290728 29 1 0 -0.964846 3.532500 -1.379654 30 1 0 -1.031811 4.665082 -0.037102 31 6 0 1.371511 2.702252 -0.786756 32 1 0 1.008707 2.623724 -1.812735 33 6 0 0.517730 3.193537 0.124532 34 6 0 0.840711 3.388283 1.579239 35 1 0 0.215343 2.751140 2.213289 36 1 0 1.879500 3.166059 1.818420 37 1 0 0.643105 4.422463 1.880735 38 6 0 2.772551 2.209987 -0.587073 39 1 0 3.133999 2.416815 0.423444 40 7 0 -5.821288 -3.864583 -0.678994 41 1 0 -5.292819 -4.490825 -1.286228 42 1 0 -5.826999 -4.245692 0.267324 43 1 0 -6.781335 -3.800801 -1.020141 44 1 0 -5.360770 -2.884431 -0.676091 45 1 0 3.439138 2.746104 -1.273464 46 6 0 2.876621 0.695949 -0.855796 47 1 0 2.180192 0.175474 -0.190906 48 1 0 2.538098 0.501539 -1.883331 49 6 0 4.261691 0.125429 -0.685347 50 6 0 5.301358 0.628594 -1.646350 51 1 0 5.602372 1.653871 -1.402634 52 1 0 6.202755 0.014881 -1.662160 53 1 0 4.897680 0.651756 -2.664345 54 6 0 4.489967 -0.775887 0.283827 55 1 0 3.654631 -1.077722 0.912571 56 6 0 5.779675 -1.437842 0.603975 57 1 0 6.013053 -1.370602 1.667253 58 1 0 6.621606 -1.049615 0.035304 59 17 0 5.707241 -3.220829 0.251802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631110 0.0882385 0.0721628 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3692309683 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000033 0.000038 0.000032 Rot= 1.000000 -0.000027 -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) = -1298.96089314 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12197362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840964 0.000429679 0.000110976 2 6 0.000016620 -0.000033582 -0.000016217 3 6 0.000035943 0.000080822 -0.000107770 4 6 -0.000032487 -0.000007213 0.000003944 5 6 -0.000027123 0.000030999 -0.000049110 6 6 0.000730684 -0.000242856 -0.000073030 7 1 -0.000014426 0.000000876 0.000037380 8 1 0.000000768 -0.000000133 -0.000008902 9 1 -0.000003375 -0.000006328 0.000007632 10 1 0.000005158 -0.000015271 0.000001602 11 1 -0.000003129 -0.000012901 -0.000009097 12 1 -0.000001890 -0.000038173 0.000039779 13 6 0.000896207 0.000566239 -0.000239303 14 1 -0.000231281 0.000014332 0.000276363 15 1 -0.000618628 -0.000340854 -0.000033108 16 1 0.000097653 -0.000306393 0.000049920 17 6 -0.000125900 0.000115960 0.000051453 18 1 -0.000013612 -0.000257557 -0.000049011 19 1 0.000314625 0.000045636 0.000008212 20 1 -0.000089062 0.000050980 -0.000072478 21 6 0.000201185 -0.000077991 0.000038785 22 1 -0.000044302 0.000064835 -0.000035267 23 1 0.000009052 0.000059594 0.000019212 24 1 -0.000172636 -0.000089072 0.000058663 25 6 0.000024588 -0.000017058 0.000009037 26 1 -0.000034114 0.000019276 -0.000013272 27 1 0.000001093 0.000001578 0.000032428 28 6 0.000009987 0.000005681 -0.000026325 29 1 -0.000005447 -0.000001905 -0.000010537 30 1 -0.000003490 0.000008841 -0.000002571 31 6 0.000027866 0.000004591 -0.000014205 32 1 -0.000010258 -0.000001795 -0.000043616 33 6 0.000019097 0.000015708 0.000050561 34 6 -0.000090395 0.000020427 -0.000384367 35 1 -0.000299675 -0.000315418 0.000213428 36 1 0.000496330 -0.000115519 0.000045377 37 1 -0.000119646 0.000432770 0.000108480 38 6 0.000005206 0.000000223 0.000002867 39 1 0.000003691 -0.000001079 0.000004405 40 7 -0.001062541 -0.000385935 0.000105480 41 1 0.000233276 -0.000092784 -0.000196220 42 1 0.000057226 0.000066709 -0.000042253 43 1 0.000703285 0.000111412 0.000203149 44 1 0.000026685 0.000254864 -0.000085483 45 1 -0.000003024 0.000000475 0.000000405 46 6 -0.000027461 -0.000010632 0.000017324 47 1 0.000001796 -0.000001033 -0.000001234 48 1 0.000001747 -0.000002069 0.000009192 49 6 -0.000036533 -0.000011300 0.000017725 50 6 0.000243436 0.000174885 -0.000138451 51 1 -0.000110924 -0.000340505 -0.000154994 52 1 -0.000274288 0.000262891 -0.000018862 53 1 0.000140449 -0.000036767 0.000327864 54 6 0.000004748 -0.000041002 0.000009525 55 1 -0.000003532 -0.000012800 -0.000000394 56 6 0.000027686 -0.000001136 -0.000001726 57 1 -0.000022298 0.000002716 -0.000069587 58 1 -0.000039874 -0.000026941 0.000023047 59 17 0.000026228 0.000001004 0.000013177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062541 RMS 0.000201935 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 = 0.13858 NET REACTION COORDINATE UP TO THIS POINT = 26.87951 # 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 -5.215986 -0.757337 -0.482600 2 6 0 -1.917299 1.333276 0.034503 3 6 0 -1.949783 0.276165 0.860818 4 6 0 -1.787971 -1.118686 0.306810 5 6 0 -3.084510 -1.965997 0.310174 6 6 0 -4.078444 -1.462671 -0.696984 7 1 0 -1.776112 1.124052 -1.027099 8 1 0 -1.402977 -1.071576 -0.716929 9 1 0 -1.040459 -1.662584 0.897034 10 1 0 -2.797583 -2.997540 0.062157 11 1 0 -3.504581 -1.989009 1.319942 12 1 0 -3.759384 -1.561212 -1.737453 13 6 0 -5.997891 -0.195273 -1.636758 14 1 0 -5.585753 -0.488191 -2.603696 15 1 0 -7.054557 -0.488332 -1.595721 16 1 0 -5.987506 0.898205 -1.587412 17 6 0 -5.758103 -0.418165 0.875189 18 1 0 -5.640385 0.656375 1.048559 19 1 0 -6.832365 -0.620196 0.937390 20 1 0 -5.253585 -0.934313 1.691455 21 6 0 -2.088742 0.359325 2.356012 22 1 0 -1.196808 -0.045233 2.847585 23 1 0 -2.233822 1.378242 2.713660 24 1 0 -2.936836 -0.232969 2.719678 25 6 0 -2.003524 2.791771 0.365853 26 1 0 -2.958030 3.191928 -0.002724 27 1 0 -2.004248 2.956774 1.446090 28 6 0 -0.872889 3.609460 -0.292292 29 1 0 -0.965569 3.530995 -1.381031 30 1 0 -1.032118 4.665860 -0.040226 31 6 0 1.372207 2.703798 -0.787904 32 1 0 1.009851 2.625226 -1.814101 33 6 0 0.518298 3.195571 0.123028 34 6 0 0.839892 3.387523 1.578602 35 1 0 0.238289 2.720834 2.207860 36 1 0 1.887819 3.198051 1.811587 37 1 0 0.607621 4.412011 1.892372 38 6 0 2.772606 2.210286 -0.587027 39 1 0 3.133545 2.417290 0.423684 40 7 0 -5.822079 -3.866113 -0.678921 41 1 0 -5.287519 -4.491622 -1.282663 42 1 0 -5.832442 -4.244672 0.268203 43 1 0 -6.777960 -3.801490 -1.026580 44 1 0 -5.362487 -2.884323 -0.676052 45 1 0 3.440084 2.745112 -1.273510 46 6 0 2.875696 0.695863 -0.854385 47 1 0 2.179531 0.175998 -0.188714 48 1 0 2.536660 0.500674 -1.881612 49 6 0 4.260939 0.125624 -0.684313 50 6 0 5.299871 0.631418 -1.644747 51 1 0 5.595706 1.657649 -1.403771 52 1 0 6.203488 0.022648 -1.659311 53 1 0 4.896927 0.650591 -2.662099 54 6 0 4.489437 -0.777690 0.282986 55 1 0 3.654132 -1.081749 0.910783 56 6 0 5.779670 -1.438803 0.602393 57 1 0 6.014083 -1.370222 1.665212 58 1 0 6.620622 -1.050748 0.032376 59 17 0 5.707846 -3.221929 0.252143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630187 0.0882409 0.0721559 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3228058104 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000042 -0.000032 -0.000008 Rot= 1.000000 -0.000023 -0.000000 -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) = -1298.96089445 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12128019D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845002 -0.000410988 -0.000122251 2 6 0.000007011 0.000078410 -0.000007820 3 6 -0.000009942 -0.000092396 0.000109503 4 6 0.000037289 0.000021941 -0.000004219 5 6 0.000031763 -0.000001760 0.000021721 6 6 -0.000687312 0.000263943 0.000056007 7 1 0.000007900 -0.000000578 -0.000041256 8 1 0.000001780 -0.000000630 0.000012471 9 1 -0.000000220 0.000004515 -0.000010122 10 1 0.000007151 -0.000007048 0.000001116 11 1 0.000001912 0.000014406 0.000030014 12 1 -0.000013660 0.000037603 -0.000016096 13 6 -0.001087223 -0.000679500 0.000311257 14 1 0.000293254 -0.000036592 -0.000366355 15 1 0.000764263 0.000426570 0.000040004 16 1 -0.000120497 0.000326877 -0.000040593 17 6 0.000125634 -0.000123774 -0.000071374 18 1 0.000020700 0.000251383 0.000055772 19 1 -0.000308841 -0.000039110 -0.000013085 20 1 0.000089831 -0.000057856 0.000093241 21 6 -0.000220349 -0.000010262 -0.000032545 22 1 0.000075256 -0.000078535 0.000057785 23 1 -0.000002584 0.000029241 -0.000001117 24 1 0.000149647 0.000057197 -0.000035633 25 6 0.000003831 0.000021104 0.000025983 26 1 0.000022862 -0.000021358 0.000009322 27 1 -0.000001866 -0.000002579 -0.000024763 28 6 -0.000008267 -0.000000636 -0.000013647 29 1 0.000002463 -0.000000280 0.000005927 30 1 -0.000004864 0.000001565 -0.000000739 31 6 0.000019062 0.000028633 -0.000003418 32 1 0.000004289 0.000003251 0.000003524 33 6 -0.000002357 0.000027627 0.000005979 34 6 -0.000065281 -0.000080377 0.000312952 35 1 0.000227011 0.000298543 -0.000169381 36 1 -0.000300283 0.000049329 -0.000040872 37 1 0.000092189 -0.000350412 -0.000139453 38 6 -0.000006854 0.000017594 0.000014358 39 1 -0.000008123 0.000003821 -0.000015205 40 7 0.000986846 0.000344090 -0.000098677 41 1 -0.000220286 0.000098944 0.000196496 42 1 -0.000058920 -0.000046054 -0.000016988 43 1 -0.000647153 -0.000138214 -0.000164911 44 1 -0.000025023 -0.000219900 0.000078762 45 1 0.000000729 0.000000403 -0.000003226 46 6 -0.000023993 0.000017501 0.000031784 47 1 0.000006922 0.000015671 -0.000007466 48 1 0.000004015 0.000003909 0.000005760 49 6 -0.000013093 -0.000051828 0.000052953 50 6 -0.000203165 -0.000126284 0.000145740 51 1 0.000067891 0.000307518 0.000081702 52 1 0.000210816 -0.000151933 0.000059662 53 1 -0.000089279 -0.000020856 -0.000291927 54 6 -0.000040133 0.000029813 -0.000042343 55 1 0.000015998 0.000030793 -0.000010192 56 6 -0.000000359 -0.000006859 -0.000044413 57 1 0.000010106 -0.000005121 0.000033710 58 1 0.000023942 0.000011254 -0.000002782 59 17 0.000012561 -0.000061730 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087223 RMS 0.000202651 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 = 0.13912 NET REACTION COORDINATE UP TO THIS POINT = 27.01863 # 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 -5.214518 -0.757248 -0.482604 2 6 0 -1.916884 1.333498 0.035421 3 6 0 -1.949577 0.276113 0.861575 4 6 0 -1.787676 -1.118279 0.306674 5 6 0 -3.084208 -1.965720 0.310349 6 6 0 -4.078871 -1.462958 -0.696956 7 1 0 -1.775392 1.124479 -1.026290 8 1 0 -1.403088 -1.070493 -0.717141 9 1 0 -1.039814 -1.662437 0.896172 10 1 0 -2.797140 -2.997535 0.063148 11 1 0 -3.503955 -1.987821 1.320378 12 1 0 -3.760033 -1.561208 -1.737597 13 6 0 -5.998291 -0.196161 -1.636705 14 1 0 -5.583662 -0.487362 -2.604737 15 1 0 -7.052854 -0.485448 -1.594676 16 1 0 -5.988994 0.898612 -1.587996 17 6 0 -5.757609 -0.417937 0.875208 18 1 0 -5.636900 0.656704 1.050394 19 1 0 -6.833500 -0.616712 0.935163 20 1 0 -5.255562 -0.936723 1.691927 21 6 0 -2.089148 0.358809 2.356709 22 1 0 -1.199194 -0.050744 2.848772 23 1 0 -2.229360 1.378477 2.714796 24 1 0 -2.939536 -0.229983 2.719753 25 6 0 -2.003345 2.791918 0.366747 26 1 0 -2.958407 3.191548 -0.000719 27 1 0 -2.002701 2.957161 1.446913 28 6 0 -0.873424 3.609162 -0.292849 29 1 0 -0.966552 3.529686 -1.381474 30 1 0 -1.032353 4.665844 -0.041647 31 6 0 1.372388 2.705062 -0.788453 32 1 0 1.011048 2.628098 -1.815209 33 6 0 0.517597 3.195011 0.122635 34 6 0 0.838200 3.385184 1.578587 35 1 0 0.244820 2.711617 2.206979 36 1 0 1.888147 3.206647 1.809672 37 1 0 0.595608 4.405945 1.894216 38 6 0 2.772694 2.211690 -0.586923 39 1 0 3.133145 2.418902 0.423879 40 7 0 -5.819982 -3.864860 -0.679695 41 1 0 -5.278820 -4.494704 -1.271981 42 1 0 -5.842219 -4.238268 0.269327 43 1 0 -6.773621 -3.806182 -1.038768 44 1 0 -5.361410 -2.883634 -0.676443 45 1 0 3.440033 2.746716 -1.273294 46 6 0 2.876048 0.697162 -0.854170 47 1 0 2.179884 0.177500 -0.188429 48 1 0 2.536751 0.501974 -1.881284 49 6 0 4.261273 0.126242 -0.684231 50 6 0 5.299255 0.630278 -1.646148 51 1 0 5.570466 1.668660 -1.427286 52 1 0 6.216317 0.041438 -1.636203 53 1 0 4.906901 0.616006 -2.668351 54 6 0 4.489752 -0.776791 0.283229 55 1 0 3.654375 -1.079198 0.911554 56 6 0 5.779294 -1.439435 0.603119 57 1 0 6.012647 -1.371879 1.666295 58 1 0 6.621334 -1.051843 0.034382 59 17 0 5.707153 -3.222517 0.251836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630102 0.0882534 0.0721677 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3804722294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000011 0.000015 0.000001 Rot= 1.000000 0.000006 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) = -1298.96089438 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12123085D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895655 0.000395330 0.000106075 2 6 -0.000016416 -0.000049970 0.000032413 3 6 0.000005083 0.000026539 -0.000024788 4 6 -0.000030807 -0.000033563 0.000002564 5 6 -0.000014066 -0.000022999 -0.000008983 6 6 0.000718620 -0.000255167 -0.000086462 7 1 -0.000004356 0.000001375 0.000035019 8 1 -0.000003043 0.000000108 -0.000014069 9 1 0.000000850 -0.000005260 0.000011021 10 1 -0.000036814 0.000062707 -0.000002140 11 1 -0.000000500 -0.000019572 -0.000044866 12 1 0.000014312 -0.000047674 0.000031195 13 6 0.001326228 0.000788893 -0.000337489 14 1 -0.000342866 0.000056672 0.000434423 15 1 -0.000910107 -0.000507059 -0.000021538 16 1 0.000143345 -0.000386135 0.000027171 17 6 -0.000120439 0.000087334 0.000077661 18 1 -0.000015254 -0.000205896 -0.000043279 19 1 0.000285201 0.000026366 0.000005743 20 1 -0.000084037 0.000068936 -0.000111271 21 6 0.000209750 0.000050034 0.000074157 22 1 -0.000116176 0.000090050 -0.000091067 23 1 -0.000012785 -0.000132385 -0.000011306 24 1 -0.000068463 0.000009975 -0.000000617 25 6 0.000015212 -0.000006595 0.000003928 26 1 -0.000014047 0.000015496 -0.000009620 27 1 -0.000010004 -0.000000772 0.000006282 28 6 0.000000332 -0.000003555 0.000000330 29 1 0.000000806 0.000002332 0.000004328 30 1 0.000008328 -0.000015647 0.000006958 31 6 -0.000035503 0.000013256 -0.000023849 32 1 0.000010760 0.000001344 0.000059202 33 6 -0.000016412 -0.000019767 -0.000096176 34 6 0.000135860 0.000051315 -0.000087343 35 1 -0.000069706 -0.000064923 0.000022905 36 1 -0.000102073 -0.000018233 0.000025744 37 1 0.000050176 0.000073440 0.000077062 38 6 0.000004375 -0.000002869 -0.000015411 39 1 0.000004161 -0.000004482 0.000010678 40 7 -0.000865976 -0.000324798 0.000030696 41 1 0.000171616 -0.000059388 -0.000156097 42 1 0.000065492 0.000032631 0.000045560 43 1 0.000577546 0.000127150 0.000144550 44 1 0.000033702 0.000172011 -0.000080102 45 1 0.000001290 0.000001991 -0.000000291 46 6 0.000035176 0.000009823 -0.000011873 47 1 -0.000008363 -0.000014132 0.000007337 48 1 0.000002563 0.000000501 -0.000009425 49 6 0.000007725 0.000116546 -0.000084832 50 6 0.000039454 0.000038307 -0.000011412 51 1 -0.000005347 -0.000014568 -0.000000979 52 1 0.000000986 -0.000034221 -0.000029637 53 1 -0.000025467 -0.000004148 0.000015825 54 6 0.000057216 -0.000057022 0.000066543 55 1 -0.000032554 -0.000031140 0.000038030 56 6 -0.000010013 0.000004799 0.000024437 57 1 -0.000007886 -0.000000587 -0.000006756 58 1 -0.000013195 -0.000004192 0.000010175 59 17 -0.000037837 0.000021456 -0.000016337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326228 RMS 0.000204199 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 = 0.13799 NET REACTION COORDINATE UP TO THIS POINT = 27.15662 # 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 -5.215662 -0.757336 -0.482657 2 6 0 -1.917419 1.332982 0.035491 3 6 0 -1.949592 0.275776 0.861698 4 6 0 -1.787651 -1.118829 0.307079 5 6 0 -3.084231 -1.966119 0.310108 6 6 0 -4.078056 -1.462651 -0.697103 7 1 0 -1.775972 1.123779 -1.026114 8 1 0 -1.402712 -1.071190 -0.716650 9 1 0 -1.040094 -1.662995 0.896994 10 1 0 -2.797441 -2.997473 0.061774 11 1 0 -3.504331 -1.989313 1.319810 12 1 0 -3.758962 -1.561021 -1.737577 13 6 0 -5.996985 -0.194334 -1.636582 14 1 0 -5.585368 -0.487185 -2.603575 15 1 0 -7.054098 -0.487352 -1.595602 16 1 0 -5.985907 0.899031 -1.586940 17 6 0 -5.757557 -0.418217 0.875328 18 1 0 -5.632060 0.655103 1.052141 19 1 0 -6.833406 -0.612764 0.935225 20 1 0 -5.257749 -0.940307 1.690823 21 6 0 -2.088382 0.358557 2.356784 22 1 0 -1.197877 -0.049157 2.847991 23 1 0 -2.230500 1.377292 2.715328 24 1 0 -2.938136 -0.231207 2.719853 25 6 0 -2.004271 2.791510 0.366384 26 1 0 -2.958776 3.191092 -0.002730 27 1 0 -2.005723 2.956904 1.446511 28 6 0 -0.873685 3.609207 -0.291755 29 1 0 -0.966589 3.531202 -1.380493 30 1 0 -1.032558 4.665538 -0.039195 31 6 0 1.371906 2.704610 -0.787968 32 1 0 1.010199 2.627513 -1.814387 33 6 0 0.517330 3.194592 0.123218 34 6 0 0.838369 3.385042 1.579028 35 1 0 0.227191 2.729219 2.208450 36 1 0 1.881843 3.182198 1.815205 37 1 0 0.619804 4.412412 1.889705 38 6 0 2.772690 2.212161 -0.587129 39 1 0 3.133365 2.419291 0.423628 40 7 0 -5.820875 -3.866061 -0.679884 41 1 0 -5.275394 -4.496173 -1.268656 42 1 0 -5.847552 -4.236619 0.270187 43 1 0 -6.770838 -3.805594 -1.044839 44 1 0 -5.361981 -2.884156 -0.677056 45 1 0 3.439064 2.748647 -1.273276 46 6 0 2.877551 0.697916 -0.855467 47 1 0 2.181043 0.177375 -0.190705 48 1 0 2.539230 0.503217 -1.883009 49 6 0 4.262842 0.127230 -0.684321 50 6 0 5.300144 0.628259 -1.648183 51 1 0 5.551839 1.676216 -1.449255 52 1 0 6.227275 0.054726 -1.619110 53 1 0 4.914975 0.585495 -2.673264 54 6 0 4.490358 -0.775176 0.284270 55 1 0 3.654263 -1.076363 0.912450 56 6 0 5.778752 -1.439278 0.605699 57 1 0 6.009641 -1.373963 1.669580 58 1 0 6.622433 -1.051400 0.039632 59 17 0 5.706259 -3.221799 0.251021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630030 0.0882503 0.0721691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3251608132 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000014 -0.000063 0.000001 Rot= 1.000000 0.000006 0.000007 -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) = -1298.96089105 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12361935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962067 -0.000388579 -0.000074477 2 6 0.000007028 0.000065126 -0.000067005 3 6 0.000016151 -0.000038046 0.000014111 4 6 0.000021340 0.000019868 0.000014554 5 6 0.000010813 0.000045481 -0.000009646 6 6 -0.000747043 0.000312984 0.000076536 7 1 -0.000003838 -0.000000934 -0.000025115 8 1 0.000000149 -0.000002469 0.000012263 9 1 -0.000004764 0.000002295 -0.000005900 10 1 0.000052048 -0.000093861 0.000004299 11 1 -0.000013878 0.000015152 0.000054390 12 1 -0.000005142 0.000043432 -0.000013958 13 6 -0.001434133 -0.000830362 0.000352296 14 1 0.000372630 -0.000063758 -0.000455711 15 1 0.001002601 0.000552496 0.000030749 16 1 -0.000154956 0.000381509 -0.000022063 17 6 0.000109894 -0.000044707 -0.000065395 18 1 -0.000009816 0.000128144 0.000024109 19 1 -0.000214762 -0.000034863 -0.000000196 20 1 0.000063181 -0.000040826 0.000085521 21 6 -0.000182767 -0.000099664 -0.000104524 22 1 0.000158371 -0.000095474 0.000110070 23 1 -0.000004028 0.000219031 0.000016694 24 1 0.000004541 -0.000060310 0.000031012 25 6 -0.000027553 -0.000006300 -0.000000293 26 1 0.000007593 -0.000008225 0.000000358 27 1 0.000003152 -0.000000082 0.000001453 28 6 -0.000009833 -0.000000149 -0.000000261 29 1 0.000002036 0.000002557 -0.000001104 30 1 -0.000006379 0.000010505 -0.000003009 31 6 0.000026563 -0.000025663 0.000034222 32 1 -0.000020526 -0.000010822 -0.000068640 33 6 0.000008938 0.000001582 0.000107590 34 6 -0.000193172 -0.000041851 -0.000239719 35 1 -0.000207784 -0.000179966 0.000151348 36 1 0.000486917 -0.000099207 0.000028666 37 1 -0.000090653 0.000307964 0.000030059 38 6 -0.000001611 0.000008301 0.000015488 39 1 -0.000001904 -0.000006581 -0.000009739 40 7 0.000695839 0.000238380 0.000008080 41 1 -0.000158705 0.000031307 0.000122937 42 1 -0.000063260 -0.000029220 -0.000094119 43 1 -0.000435515 -0.000104662 -0.000098494 44 1 -0.000016871 -0.000122520 0.000059316 45 1 -0.000005292 -0.000002839 0.000005199 46 6 0.000004160 0.000007182 -0.000022062 47 1 0.000005921 0.000000785 -0.000013024 48 1 0.000004090 -0.000000120 0.000000050 49 6 0.000003370 -0.000063774 0.000059128 50 6 0.000293452 0.000103280 -0.000305332 51 1 -0.000039530 -0.000508901 -0.000106411 52 1 -0.000424158 0.000297942 -0.000091324 53 1 0.000206413 0.000080407 0.000458829 54 6 -0.000008612 0.000078946 -0.000006754 55 1 0.000014966 0.000008796 -0.000020609 56 6 0.000009319 0.000000007 0.000064095 57 1 -0.000008454 0.000001802 -0.000036209 58 1 -0.000013589 -0.000010946 0.000008492 59 17 -0.000045012 0.000050422 -0.000020820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434133 RMS 0.000227310 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 = 0.13869 NET REACTION COORDINATE UP TO THIS POINT = 27.29531 # 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 -5.213989 -0.757279 -0.482464 2 6 0 -1.917829 1.332668 0.034802 3 6 0 -1.949758 0.275584 0.861367 4 6 0 -1.787627 -1.119088 0.307118 5 6 0 -3.084190 -1.966542 0.309953 6 6 0 -4.078642 -1.463301 -0.697307 7 1 0 -1.776448 1.123183 -1.026749 8 1 0 -1.402338 -1.071762 -0.716471 9 1 0 -1.040288 -1.663170 0.897366 10 1 0 -2.796824 -2.998273 0.062352 11 1 0 -3.504423 -1.989289 1.319796 12 1 0 -3.759692 -1.561354 -1.737952 13 6 0 -5.997721 -0.195249 -1.636120 14 1 0 -5.584489 -0.487629 -2.604409 15 1 0 -7.052706 -0.481970 -1.592777 16 1 0 -5.985908 0.899561 -1.587788 17 6 0 -5.756576 -0.418227 0.875537 18 1 0 -5.634049 0.655894 1.051462 19 1 0 -6.832613 -0.615324 0.935506 20 1 0 -5.255385 -0.938365 1.691806 21 6 0 -2.088578 0.358672 2.356547 22 1 0 -1.196132 -0.046156 2.848141 23 1 0 -2.233382 1.378156 2.713900 24 1 0 -2.936059 -0.233997 2.720710 25 6 0 -2.005447 2.791191 0.365402 26 1 0 -2.959103 3.190505 -0.006071 27 1 0 -2.009816 2.956627 1.445472 28 6 0 -0.873664 3.609429 -0.290239 29 1 0 -0.965659 3.533274 -1.379168 30 1 0 -1.032582 4.665417 -0.036207 31 6 0 1.371187 2.703198 -0.786818 32 1 0 1.008615 2.625310 -1.813021 33 6 0 0.517223 3.193796 0.124734 34 6 0 0.839650 3.386565 1.579730 35 1 0 0.202717 2.757698 2.212953 36 1 0 1.876088 3.149410 1.821445 37 1 0 0.655167 4.425054 1.879898 38 6 0 2.772452 2.211552 -0.587081 39 1 0 3.133784 2.418243 0.423505 40 7 0 -5.820024 -3.865465 -0.680803 41 1 0 -5.279727 -4.494627 -1.274471 42 1 0 -5.841224 -4.239869 0.267621 43 1 0 -6.773519 -3.805498 -1.038736 44 1 0 -5.361049 -2.884157 -0.677390 45 1 0 3.438128 2.749211 -1.273042 46 6 0 2.878046 0.697679 -0.856858 47 1 0 2.180964 0.176238 -0.193386 48 1 0 2.540892 0.503916 -1.885001 49 6 0 4.263203 0.127039 -0.684835 50 6 0 5.300712 0.626629 -1.649400 51 1 0 5.561407 1.669878 -1.445562 52 1 0 6.222504 0.046781 -1.628648 53 1 0 4.911842 0.593697 -2.671819 54 6 0 4.490341 -0.774043 0.284921 55 1 0 3.653999 -1.074423 0.913086 56 6 0 5.778376 -1.438516 0.606890 57 1 0 6.008479 -1.373912 1.670904 58 1 0 6.622449 -1.050375 0.041620 59 17 0 5.705513 -3.220785 0.250833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630351 0.0882562 0.0721772 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3494210840 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000031 0.000022 -0.000020 Rot= 1.000000 -0.000005 -0.000000 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) = -1298.96089083 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12342879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926680 0.000370821 0.000051885 2 6 -0.000019568 -0.000024550 0.000033615 3 6 -0.000029089 -0.000012192 0.000006097 4 6 -0.000013040 -0.000019343 -0.000025297 5 6 0.000005774 -0.000063251 0.000011728 6 6 0.000745179 -0.000312059 -0.000084691 7 1 0.000018355 0.000002141 -0.000023905 8 1 0.000003287 0.000004416 -0.000005451 9 1 0.000000874 0.000004847 0.000002368 10 1 -0.000062528 0.000115174 0.000002991 11 1 0.000026381 -0.000008728 -0.000050603 12 1 -0.000012525 -0.000031903 0.000034955 13 6 0.001467105 0.000874639 -0.000327881 14 1 -0.000360552 0.000057517 0.000438391 15 1 -0.001025266 -0.000564749 -0.000037232 16 1 0.000143606 -0.000400688 0.000015991 17 6 -0.000071517 0.000024024 0.000063420 18 1 -0.000007794 -0.000079872 -0.000017073 19 1 0.000192387 0.000008358 -0.000008248 20 1 -0.000047155 0.000046295 -0.000066390 21 6 0.000113482 0.000113778 0.000144651 22 1 -0.000160058 0.000101760 -0.000103546 23 1 0.000005549 -0.000255893 -0.000024050 24 1 0.000049420 0.000081985 -0.000040986 25 6 -0.000012480 -0.000010925 -0.000033548 26 1 -0.000011758 0.000010141 -0.000004070 27 1 0.000002199 0.000003755 0.000001621 28 6 0.000008861 0.000005049 0.000033447 29 1 0.000000967 -0.000001075 -0.000004782 30 1 0.000003195 0.000007718 -0.000003658 31 6 -0.000020537 -0.000023285 0.000018582 32 1 0.000010003 0.000010483 0.000015357 33 6 -0.000005306 -0.000019990 0.000014528 34 6 0.000126489 0.000024963 0.000391533 35 1 0.000339526 0.000274142 -0.000212310 36 1 -0.000486843 0.000163287 -0.000063058 37 1 0.000049197 -0.000444444 -0.000101046 38 6 -0.000007076 -0.000022557 -0.000005193 39 1 -0.000006565 -0.000001962 -0.000007882 40 7 -0.000457045 -0.000058925 -0.000033014 41 1 0.000184007 -0.000116181 -0.000192410 42 1 0.000049720 -0.000011687 0.000206387 43 1 0.000205358 0.000090788 0.000027319 44 1 0.000012198 0.000071850 -0.000017504 45 1 0.000003596 -0.000012453 0.000004160 46 6 -0.000006368 -0.000021186 -0.000028946 47 1 0.000007711 0.000020786 -0.000003455 48 1 -0.000000562 -0.000001253 0.000033382 49 6 -0.000003508 -0.000001281 -0.000027685 50 6 -0.000276753 -0.000200296 0.000196139 51 1 0.000101772 0.000459376 0.000165543 52 1 0.000357374 -0.000289985 0.000065203 53 1 -0.000178816 0.000010342 -0.000435950 54 6 -0.000001040 -0.000010484 0.000015617 55 1 0.000000520 0.000001158 0.000006490 56 6 -0.000015268 0.000017754 0.000002058 57 1 0.000011826 -0.000001907 0.000006999 58 1 0.000006141 0.000000623 -0.000014802 59 17 -0.000026359 0.000045130 -0.000005790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467105 RMS 0.000225076 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 = 0.13852 NET REACTION COORDINATE UP TO THIS POINT = 27.43383 # 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 -5.214914 -0.757434 -0.482498 2 6 0 -1.917989 1.332616 0.034341 3 6 0 -1.950096 0.275750 0.861080 4 6 0 -1.787127 -1.118954 0.307108 5 6 0 -3.083458 -1.966599 0.310246 6 6 0 -4.077524 -1.463257 -0.696823 7 1 0 -1.775455 1.123144 -1.027215 8 1 0 -1.401797 -1.071607 -0.716466 9 1 0 -1.039596 -1.662542 0.897563 10 1 0 -2.796629 -2.997915 0.061938 11 1 0 -3.503308 -1.989794 1.320051 12 1 0 -3.758822 -1.561685 -1.737385 13 6 0 -5.996017 -0.194357 -1.636605 14 1 0 -5.585482 -0.489034 -2.603499 15 1 0 -7.053773 -0.485872 -1.594974 16 1 0 -5.983041 0.898961 -1.588172 17 6 0 -5.756806 -0.418062 0.875412 18 1 0 -5.638534 0.656709 1.049023 19 1 0 -6.831365 -0.619652 0.937428 20 1 0 -5.252298 -0.934552 1.691619 21 6 0 -2.088957 0.359017 2.356243 22 1 0 -1.194614 -0.040094 2.847388 23 1 0 -2.239866 1.376659 2.713865 24 1 0 -2.932880 -0.237990 2.720345 25 6 0 -2.005958 2.791131 0.364796 26 1 0 -2.959204 3.190627 -0.007709 27 1 0 -2.011317 2.956572 1.444893 28 6 0 -0.873460 3.609254 -0.289758 29 1 0 -0.964972 3.533709 -1.378789 30 1 0 -1.032043 4.665251 -0.035349 31 6 0 1.371072 2.702699 -0.786436 32 1 0 1.008319 2.625238 -1.812692 33 6 0 0.517226 3.193010 0.125424 34 6 0 0.840488 3.387778 1.579970 35 1 0 0.204154 2.762881 2.215568 36 1 0 1.875764 3.150677 1.821641 37 1 0 0.657817 4.426391 1.876765 38 6 0 2.772299 2.210724 -0.587150 39 1 0 3.133931 2.417349 0.423342 40 7 0 -5.820266 -3.866382 -0.680760 41 1 0 -5.288129 -4.491530 -1.287125 42 1 0 -5.828549 -4.246880 0.265927 43 1 0 -6.777816 -3.801012 -1.025616 44 1 0 -5.360254 -2.885190 -0.676684 45 1 0 3.438445 2.747563 -1.273355 46 6 0 2.876859 0.696793 -0.856475 47 1 0 2.180223 0.176167 -0.192018 48 1 0 2.538625 0.502612 -1.884070 49 6 0 4.261844 0.125940 -0.685531 50 6 0 5.300939 0.626569 -1.648279 51 1 0 5.588028 1.658749 -1.419152 52 1 0 6.209717 0.024330 -1.649673 53 1 0 4.903007 0.629103 -2.668546 54 6 0 4.489740 -0.774264 0.284736 55 1 0 3.654150 -1.074402 0.913893 56 6 0 5.778567 -1.437634 0.605535 57 1 0 6.010588 -1.371967 1.669110 58 1 0 6.621529 -1.049535 0.038453 59 17 0 5.705448 -3.220165 0.250961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2630659 0.0882644 0.0721824 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3935409031 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000057 0.000017 0.000004 Rot= 1.000000 -0.000023 -0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089215 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12308360D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027722 -0.000394727 -0.000034546 2 6 0.000005928 0.000014087 -0.000080225 3 6 0.000034633 0.000020209 -0.000019443 4 6 0.000021811 0.000010087 0.000041946 5 6 0.000005646 0.000066746 -0.000024273 6 6 -0.000811832 0.000365189 0.000072571 7 1 -0.000029682 0.000005669 0.000073246 8 1 -0.000004005 -0.000001948 0.000001673 9 1 0.000004705 -0.000007012 0.000001345 10 1 0.000062624 -0.000106425 -0.000002728 11 1 -0.000034556 0.000007320 0.000047275 12 1 0.000031680 0.000023112 -0.000024956 13 6 -0.001577240 -0.000977367 0.000364726 14 1 0.000391839 -0.000054117 -0.000460889 15 1 0.001148791 0.000612570 0.000047827 16 1 -0.000167646 0.000422755 -0.000019094 17 6 0.000074982 -0.000000416 -0.000046901 18 1 -0.000006601 0.000045474 0.000008795 19 1 -0.000174676 -0.000014683 0.000010171 20 1 0.000032182 -0.000028235 0.000039998 21 6 -0.000098464 -0.000090455 -0.000236600 22 1 0.000211916 -0.000126780 0.000116196 23 1 -0.000021935 0.000315173 0.000033826 24 1 -0.000106838 -0.000123087 0.000069951 25 6 -0.000012841 0.000023128 -0.000002060 26 1 0.000016472 -0.000009911 0.000015618 27 1 0.000006365 -0.000006803 -0.000008282 28 6 0.000010744 0.000014761 0.000017064 29 1 -0.000002312 -0.000005590 0.000007638 30 1 -0.000000055 -0.000022563 -0.000004312 31 6 -0.000024925 -0.000006249 -0.000020051 32 1 0.000019032 -0.000004513 0.000069778 33 6 0.000000080 -0.000005470 -0.000052791 34 6 0.000033646 0.000101015 -0.000277072 35 1 -0.000190027 -0.000253799 0.000111132 36 1 0.000254478 -0.000041339 0.000041791 37 1 -0.000064497 0.000261431 0.000119170 38 6 0.000003246 -0.000015264 -0.000004004 39 1 -0.000000490 0.000001690 -0.000000477 40 7 0.000345385 -0.000039039 0.000003544 41 1 -0.000200446 0.000172012 0.000233153 42 1 -0.000030013 0.000022845 -0.000238028 43 1 -0.000112010 -0.000093139 0.000001591 44 1 -0.000001569 -0.000047054 -0.000012903 45 1 -0.000003629 0.000001710 -0.000004550 46 6 0.000009636 0.000005285 0.000017748 47 1 -0.000018346 -0.000024219 0.000023540 48 1 -0.000008811 -0.000000937 -0.000032461 49 6 -0.000019891 0.000047697 -0.000056696 50 6 0.000139127 0.000090401 -0.000019285 51 1 -0.000061171 -0.000124398 -0.000067824 52 1 -0.000121003 0.000106547 -0.000035349 53 1 0.000025262 -0.000027745 0.000156587 54 6 0.000019014 -0.000063553 0.000032455 55 1 -0.000023431 -0.000034348 0.000018887 56 6 0.000005885 -0.000007299 -0.000016431 57 1 -0.000008341 0.000003708 -0.000017235 58 1 -0.000013895 -0.000007990 0.000005611 59 17 0.000008346 0.000005854 0.000014608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577240 RMS 0.000226069 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 = 0.13789 NET REACTION COORDINATE UP TO THIS POINT = 27.57172 # 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 -5.213509 -0.757689 -0.482488 2 6 0 -1.917863 1.333154 0.034481 3 6 0 -1.949821 0.276138 0.860970 4 6 0 -1.787226 -1.118679 0.307244 5 6 0 -3.083552 -1.966475 0.310077 6 6 0 -4.078063 -1.463502 -0.697184 7 1 0 -1.776689 1.123798 -1.026960 8 1 0 -1.401740 -1.071570 -0.716304 9 1 0 -1.039765 -1.662254 0.897851 10 1 0 -2.795888 -2.998044 0.062333 11 1 0 -3.503892 -1.989489 1.319852 12 1 0 -3.758582 -1.561417 -1.737719 13 6 0 -5.997313 -0.196589 -1.636533 14 1 0 -5.583348 -0.488901 -2.604578 15 1 0 -7.051899 -0.484011 -1.593614 16 1 0 -5.986588 0.898341 -1.588600 17 6 0 -5.756925 -0.418808 0.875194 18 1 0 -5.642151 0.656595 1.047934 19 1 0 -6.831477 -0.623378 0.937108 20 1 0 -5.251146 -0.933223 1.692126 21 6 0 -2.089220 0.359703 2.356007 22 1 0 -1.195831 -0.042194 2.848279 23 1 0 -2.237411 1.378919 2.712763 24 1 0 -2.935159 -0.235310 2.720146 25 6 0 -2.004724 2.791633 0.365620 26 1 0 -2.958582 3.191552 -0.004653 27 1 0 -2.007545 2.956608 1.445772 28 6 0 -0.873231 3.609683 -0.290662 29 1 0 -0.965385 3.532631 -1.379522 30 1 0 -1.032428 4.665763 -0.037400 31 6 0 1.371398 2.703119 -0.786690 32 1 0 1.008293 2.623588 -1.812292 33 6 0 0.517891 3.195228 0.124369 34 6 0 0.840683 3.389306 1.579294 35 1 0 0.224052 2.740592 2.211403 36 1 0 1.882957 3.179073 1.816154 37 1 0 0.630186 4.419965 1.885904 38 6 0 2.772253 2.210444 -0.586990 39 1 0 3.133869 2.417469 0.423427 40 7 0 -5.819070 -3.866250 -0.680774 41 1 0 -5.289533 -4.490548 -1.289391 42 1 0 -5.823656 -4.248436 0.264987 43 1 0 -6.778497 -3.801906 -1.021550 44 1 0 -5.359548 -2.885026 -0.677390 45 1 0 3.438953 2.745862 -1.273778 46 6 0 2.875707 0.696246 -0.855047 47 1 0 2.179364 0.176107 -0.189703 48 1 0 2.536819 0.501501 -1.882455 49 6 0 4.260745 0.125646 -0.684840 50 6 0 5.300062 0.629244 -1.646021 51 1 0 5.602481 1.653747 -1.401120 52 1 0 6.200583 0.014333 -1.664575 53 1 0 4.894454 0.654608 -2.663135 54 6 0 4.488928 -0.776335 0.283849 55 1 0 3.653592 -1.078881 0.912361 56 6 0 5.778686 -1.438313 0.603388 57 1 0 6.012737 -1.370827 1.666410 58 1 0 6.620150 -1.050215 0.034056 59 17 0 5.705674 -3.221167 0.251302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629966 0.0882759 0.0721800 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4173707766 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000014 0.000031 0.000013 Rot= 1.000000 -0.000030 -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) = -1298.96089292 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12143606D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011162 0.000373726 0.000005220 2 6 0.000001792 0.000067877 0.000061534 3 6 -0.000037658 -0.000073499 0.000078197 4 6 -0.000012589 -0.000001297 -0.000040060 5 6 0.000024749 -0.000051746 0.000026311 6 6 0.000834835 -0.000326158 -0.000087373 7 1 0.000039743 -0.000010399 -0.000126471 8 1 -0.000000640 0.000001170 0.000005751 9 1 -0.000015013 0.000005281 -0.000008072 10 1 -0.000058777 0.000086888 0.000004618 11 1 0.000032326 -0.000009218 -0.000033509 12 1 -0.000059829 -0.000021560 0.000046930 13 6 0.001592059 0.000994578 -0.000373160 14 1 -0.000386775 0.000064040 0.000459555 15 1 -0.001163460 -0.000620171 -0.000029201 16 1 0.000165844 -0.000460265 0.000018729 17 6 -0.000050851 -0.000016814 0.000031883 18 1 0.000015246 -0.000040793 0.000001721 19 1 0.000168776 0.000012004 -0.000030116 20 1 -0.000034691 0.000030703 -0.000029355 21 6 0.000053343 0.000086218 0.000214007 22 1 -0.000155628 0.000089199 -0.000100982 23 1 0.000027108 -0.000264189 -0.000028380 24 1 0.000094897 0.000098251 -0.000048258 25 6 0.000027097 -0.000019404 0.000016013 26 1 -0.000015372 0.000008973 -0.000004702 27 1 0.000003246 0.000008897 0.000014969 28 6 -0.000014423 -0.000009495 -0.000045401 29 1 -0.000001151 0.000002835 -0.000009034 30 1 -0.000006458 0.000028863 -0.000004041 31 6 0.000061751 0.000011206 0.000052895 32 1 -0.000045857 0.000009643 -0.000162791 33 6 0.000022940 0.000035264 0.000107158 34 6 -0.000159441 -0.000079005 -0.000043936 35 1 -0.000047631 -0.000012558 0.000049463 36 1 0.000216712 -0.000047037 -0.000005877 37 1 -0.000058247 0.000086830 -0.000032696 38 6 -0.000006121 0.000001883 0.000023150 39 1 0.000006557 0.000003292 0.000005242 40 7 -0.000257076 0.000022181 -0.000001610 41 1 0.000070960 -0.000050819 -0.000091229 42 1 0.000017512 0.000035131 0.000020365 43 1 0.000160191 -0.000010030 0.000045452 44 1 0.000004479 -0.000006184 0.000020944 45 1 0.000008476 0.000011565 -0.000004804 46 6 -0.000065027 -0.000021821 0.000029336 47 1 0.000023304 0.000026933 -0.000024233 48 1 0.000012929 0.000001619 0.000037068 49 6 -0.000051155 -0.000108729 0.000107961 50 6 0.000165884 0.000125866 -0.000146412 51 1 -0.000077744 -0.000313561 -0.000134186 52 1 -0.000264917 0.000264714 0.000014870 53 1 0.000178497 -0.000024035 0.000265453 54 6 -0.000042568 0.000037562 -0.000063748 55 1 0.000024838 0.000028460 -0.000024595 56 6 0.000008695 -0.000002162 -0.000051039 57 1 -0.000005224 -0.000011774 -0.000007556 58 1 0.000003369 -0.000007361 0.000006910 59 17 0.000037331 -0.000041570 0.000021122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592059 RMS 0.000225776 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 = 0.13891 NET REACTION COORDINATE UP TO THIS POINT = 27.71063 # 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 -5.214975 -0.758133 -0.483076 2 6 0 -1.916801 1.333638 0.035287 3 6 0 -1.949689 0.276307 0.861560 4 6 0 -1.787186 -1.118286 0.307160 5 6 0 -3.083338 -1.966103 0.310428 6 6 0 -4.077127 -1.463063 -0.697100 7 1 0 -1.774804 1.124716 -1.026505 8 1 0 -1.402314 -1.070655 -0.716556 9 1 0 -1.039408 -1.662010 0.897132 10 1 0 -2.796276 -2.997575 0.062603 11 1 0 -3.503520 -1.988960 1.320163 12 1 0 -3.758330 -1.561410 -1.737605 13 6 0 -5.996712 -0.195850 -1.637122 14 1 0 -5.584510 -0.488195 -2.604097 15 1 0 -7.053539 -0.490211 -1.596208 16 1 0 -5.986855 0.897448 -1.587587 17 6 0 -5.757559 -0.419345 0.874696 18 1 0 -5.640680 0.655689 1.048457 19 1 0 -6.832140 -0.622201 0.935987 20 1 0 -5.252838 -0.935316 1.691234 21 6 0 -2.088885 0.359453 2.356620 22 1 0 -1.197836 -0.047287 2.847999 23 1 0 -2.231966 1.378415 2.714547 24 1 0 -2.937808 -0.231202 2.720058 25 6 0 -2.003230 2.792045 0.366907 26 1 0 -2.958200 3.192010 -0.000533 27 1 0 -2.002708 2.956981 1.447146 28 6 0 -0.873284 3.609796 -0.292130 29 1 0 -0.966232 3.530734 -1.380801 30 1 0 -1.032600 4.666328 -0.040575 31 6 0 1.372032 2.704871 -0.787906 32 1 0 1.009891 2.627089 -1.814465 33 6 0 0.517984 3.196154 0.123199 34 6 0 0.839351 3.387437 1.578877 35 1 0 0.246824 2.711798 2.207422 36 1 0 1.890399 3.210179 1.809257 37 1 0 0.595029 4.408398 1.895458 38 6 0 2.772320 2.211109 -0.586898 39 1 0 3.133271 2.418212 0.423799 40 7 0 -5.818914 -3.866425 -0.680295 41 1 0 -5.284067 -4.492666 -1.282297 42 1 0 -5.830238 -4.244368 0.267048 43 1 0 -6.775469 -3.804376 -1.028615 44 1 0 -5.359854 -2.884993 -0.677137 45 1 0 3.439903 2.745612 -1.273565 46 6 0 2.874952 0.696550 -0.853864 47 1 0 2.178861 0.177148 -0.187815 48 1 0 2.535507 0.501187 -1.880890 49 6 0 4.260080 0.125794 -0.684157 50 6 0 5.298658 0.630807 -1.645324 51 1 0 5.590840 1.658798 -1.408547 52 1 0 6.204180 0.025435 -1.656094 53 1 0 4.897272 0.644418 -2.663154 54 6 0 4.488681 -0.777173 0.283266 55 1 0 3.653459 -1.080476 0.911432 56 6 0 5.778644 -1.439075 0.602457 57 1 0 6.012912 -1.371268 1.665444 58 1 0 6.619978 -1.051175 0.032792 59 17 0 5.706114 -3.222129 0.251485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629477 0.0882806 0.0721797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4185733606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000029 -0.000035 0.000002 Rot= 1.000000 -0.000010 -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) = -1298.96089207 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12051932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000949643 -0.000311680 0.000015059 2 6 0.000014415 -0.000065284 -0.000023499 3 6 0.000050633 0.000078966 -0.000100254 4 6 0.000014757 0.000012383 0.000026869 5 6 -0.000007613 0.000043850 -0.000025895 6 6 -0.000763027 0.000300741 0.000077027 7 1 -0.000032769 0.000008731 0.000115472 8 1 0.000010303 -0.000001071 -0.000007270 9 1 0.000021353 -0.000004527 0.000009964 10 1 0.000041832 -0.000047590 -0.000001349 11 1 -0.000012085 0.000007770 0.000012024 12 1 0.000070466 0.000014349 -0.000032236 13 6 -0.001423873 -0.000929401 0.000320542 14 1 0.000337235 -0.000072600 -0.000418511 15 1 0.001043948 0.000579337 0.000008702 16 1 -0.000159096 0.000423025 -0.000003205 17 6 -0.000043065 0.000027914 0.000010289 18 1 -0.000014651 -0.000041569 -0.000011092 19 1 -0.000045580 0.000015693 0.000041759 20 1 -0.000009178 -0.000003205 -0.000015266 21 6 -0.000062367 -0.000055612 -0.000076593 22 1 0.000087261 -0.000045269 0.000081037 23 1 -0.000002455 0.000105314 0.000019302 24 1 -0.000030540 -0.000046932 0.000020168 25 6 0.000023671 0.000020110 0.000032560 26 1 -0.000000952 -0.000010140 -0.000007962 27 1 -0.000010573 -0.000009187 -0.000007332 28 6 0.000012236 0.000004296 -0.000011328 29 1 -0.000001506 -0.000002454 0.000004323 30 1 0.000001540 -0.000016210 0.000006074 31 6 -0.000027241 0.000054896 -0.000099088 32 1 0.000046504 -0.000004799 0.000144325 33 6 -0.000021764 0.000013477 -0.000112581 34 6 0.000106274 -0.000003367 0.000384557 35 1 0.000266273 0.000330542 -0.000215886 36 1 -0.000566507 0.000074615 -0.000036473 37 1 0.000171166 -0.000454431 -0.000115558 38 6 0.000009086 0.000028840 -0.000007795 39 1 -0.000013211 -0.000001723 -0.000014816 40 7 0.000043255 0.000008181 0.000049380 41 1 0.000047187 -0.000056140 -0.000051748 42 1 -0.000006072 -0.000038333 0.000045789 43 1 -0.000066423 0.000027551 -0.000023681 44 1 -0.000022507 0.000050766 -0.000027145 45 1 -0.000009686 -0.000012873 0.000008699 46 6 0.000006548 0.000025879 0.000028649 47 1 -0.000007098 -0.000001191 0.000003170 48 1 -0.000003550 0.000002347 -0.000009962 49 6 -0.000001822 0.000083851 -0.000055027 50 6 -0.000313960 -0.000120153 0.000220856 51 1 0.000083446 0.000457305 0.000140185 52 1 0.000381461 -0.000310551 0.000060646 53 1 -0.000171407 -0.000032295 -0.000426714 54 6 0.000017509 -0.000075595 0.000047465 55 1 -0.000009063 0.000002648 0.000024623 56 6 0.000013208 -0.000002454 0.000001945 57 1 -0.000003425 0.000009382 -0.000026118 58 1 -0.000014011 -0.000005617 0.000012653 59 17 0.000005866 -0.000030507 -0.000009728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423873 RMS 0.000220739 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 = 0.13958 NET REACTION COORDINATE UP TO THIS POINT = 27.85021 # 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 -5.213712 -0.757749 -0.482526 2 6 0 -1.916633 1.333675 0.036089 3 6 0 -1.948781 0.276351 0.862094 4 6 0 -1.786543 -1.118035 0.307234 5 6 0 -3.082987 -1.965652 0.310237 6 6 0 -4.077722 -1.462922 -0.696949 7 1 0 -1.775181 1.124608 -1.025451 8 1 0 -1.401407 -1.070216 -0.716419 9 1 0 -1.038876 -1.662107 0.897138 10 1 0 -2.795509 -2.997205 0.062537 11 1 0 -3.502945 -1.988484 1.320095 12 1 0 -3.757901 -1.560710 -1.737419 13 6 0 -5.997483 -0.196923 -1.636871 14 1 0 -5.582528 -0.487951 -2.604716 15 1 0 -7.051883 -0.486315 -1.595443 16 1 0 -5.988679 0.897937 -1.587808 17 6 0 -5.757164 -0.418897 0.875213 18 1 0 -5.634128 0.654753 1.051345 19 1 0 -6.832850 -0.615463 0.935038 20 1 0 -5.256740 -0.939472 1.691369 21 6 0 -2.088845 0.358627 2.357288 22 1 0 -1.199243 -0.050708 2.849809 23 1 0 -2.229442 1.377878 2.715817 24 1 0 -2.939636 -0.230255 2.719523 25 6 0 -2.003525 2.792112 0.367262 26 1 0 -2.958655 3.191461 -0.000442 27 1 0 -2.003135 2.957413 1.447434 28 6 0 -0.873761 3.609594 -0.292397 29 1 0 -0.967101 3.530242 -1.381016 30 1 0 -1.032797 4.666187 -0.040974 31 6 0 1.372180 2.705918 -0.788356 32 1 0 1.010846 2.628839 -1.814935 33 6 0 0.517345 3.195614 0.122779 34 6 0 0.837970 3.385571 1.578862 35 1 0 0.243020 2.713833 2.207134 36 1 0 1.886669 3.204592 1.810751 37 1 0 0.598036 4.406602 1.894302 38 6 0 2.772476 2.212491 -0.586793 39 1 0 3.132904 2.419684 0.424041 40 7 0 -5.818270 -3.866561 -0.681524 41 1 0 -5.275094 -4.494955 -1.274344 42 1 0 -5.841238 -4.240574 0.267238 43 1 0 -6.770404 -3.806540 -1.042158 44 1 0 -5.360439 -2.884458 -0.677444 45 1 0 3.439825 2.747511 -1.273147 46 6 0 2.875670 0.697927 -0.854036 47 1 0 2.179435 0.178369 -0.188244 48 1 0 2.536224 0.502762 -1.881130 49 6 0 4.260778 0.126689 -0.684107 50 6 0 5.298601 0.629623 -1.646717 51 1 0 5.564994 1.670474 -1.432993 52 1 0 6.218181 0.044433 -1.631700 53 1 0 4.908199 0.607933 -2.669757 54 6 0 4.488983 -0.776368 0.283604 55 1 0 3.653569 -1.078264 0.912227 56 6 0 5.778194 -1.439632 0.603330 57 1 0 6.011506 -1.372460 1.666423 58 1 0 6.620361 -1.052279 0.034782 59 17 0 5.705418 -3.222470 0.251267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629258 0.0882860 0.0721858 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4285020552 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000014 0.000009 -0.000013 Rot= 1.000000 0.000002 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) = -1298.96089439 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12171282D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000993504 0.000292269 -0.000037609 2 6 -0.000007908 0.000078628 0.000015250 3 6 -0.000027183 -0.000104387 0.000148205 4 6 -0.000012906 -0.000023488 -0.000019483 5 6 -0.000002085 -0.000033388 0.000016838 6 6 0.000801463 -0.000275241 -0.000114587 7 1 0.000015583 -0.000004525 -0.000077481 8 1 -0.000016230 -0.000000422 0.000006816 9 1 -0.000024367 0.000000452 -0.000010268 10 1 -0.000040958 0.000039798 -0.000002063 11 1 -0.000002333 -0.000012089 0.000003615 12 1 -0.000084935 -0.000015421 0.000054610 13 6 0.001401708 0.000917407 -0.000254777 14 1 -0.000304881 0.000072164 0.000385579 15 1 -0.000996264 -0.000561962 0.000020413 16 1 0.000160170 -0.000440905 -0.000008338 17 6 0.000134989 -0.000088193 -0.000067467 18 1 0.000019546 0.000158978 0.000035620 19 1 -0.000085073 -0.000045997 -0.000059529 20 1 0.000055971 -0.000018885 0.000057684 21 6 0.000079069 -0.000018964 0.000001568 22 1 -0.000045009 0.000015860 -0.000071191 23 1 -0.000030066 0.000019013 -0.000005876 24 1 0.000000739 0.000016181 -0.000001083 25 6 -0.000006650 -0.000010390 0.000001571 26 1 0.000004809 0.000006716 0.000003617 27 1 -0.000004599 0.000002783 -0.000005166 28 6 -0.000021810 -0.000004999 0.000000437 29 1 0.000003473 0.000006124 0.000005783 30 1 0.000002588 -0.000002428 0.000002353 31 6 0.000005826 -0.000014933 0.000062309 32 1 -0.000021859 0.000003902 -0.000043973 33 6 0.000007898 -0.000008059 0.000019504 34 6 -0.000064434 0.000000239 -0.000312164 35 1 -0.000220679 -0.000199068 0.000124972 36 1 0.000327355 -0.000094482 0.000045889 37 1 -0.000043404 0.000319557 0.000107522 38 6 -0.000001247 -0.000003662 -0.000000952 39 1 0.000001361 -0.000003528 -0.000004820 40 7 0.000157541 -0.000024122 -0.000127034 41 1 -0.000128023 0.000122805 0.000120172 42 1 0.000010296 0.000010575 -0.000006759 43 1 -0.000062441 -0.000039387 -0.000023241 44 1 0.000046215 -0.000077632 0.000026411 45 1 -0.000001451 0.000001876 0.000001575 46 6 0.000021563 0.000013784 -0.000020658 47 1 0.000002601 -0.000003337 -0.000002464 48 1 0.000011504 0.000003691 0.000001342 49 6 0.000013138 -0.000008654 0.000007064 50 6 0.000126939 0.000021732 -0.000056600 51 1 -0.000008185 -0.000127771 -0.000036327 52 1 -0.000123577 0.000073642 -0.000047206 53 1 0.000012032 0.000018331 0.000125546 54 6 0.000010963 0.000063891 -0.000025488 55 1 -0.000011106 -0.000010679 0.000005235 56 6 -0.000034712 -0.000004760 -0.000010832 57 1 0.000007264 -0.000011894 0.000067552 58 1 0.000027875 0.000020284 -0.000011331 59 17 -0.000042606 -0.000007028 -0.000010285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401708 RMS 0.000202404 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 = 0.13725 NET REACTION COORDINATE UP TO THIS POINT = 27.98746 # 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 -5.214799 -0.758395 -0.482953 2 6 0 -1.917012 1.333134 0.035801 3 6 0 -1.949529 0.275764 0.862072 4 6 0 -1.787134 -1.118773 0.307410 5 6 0 -3.083349 -1.966575 0.310380 6 6 0 -4.076810 -1.463248 -0.697254 7 1 0 -1.775241 1.124031 -1.025852 8 1 0 -1.402407 -1.070882 -0.716339 9 1 0 -1.039371 -1.662752 0.897127 10 1 0 -2.796175 -2.998041 0.062485 11 1 0 -3.503799 -1.989535 1.320057 12 1 0 -3.758295 -1.561327 -1.737801 13 6 0 -5.995946 -0.195010 -1.636578 14 1 0 -5.584319 -0.487614 -2.603770 15 1 0 -7.053165 -0.488275 -1.595130 16 1 0 -5.984570 0.898186 -1.586963 17 6 0 -5.757002 -0.419816 0.875008 18 1 0 -5.634816 0.654673 1.051488 19 1 0 -6.833162 -0.617433 0.934216 20 1 0 -5.255551 -0.940142 1.691176 21 6 0 -2.088629 0.358825 2.357022 22 1 0 -1.198030 -0.049602 2.848305 23 1 0 -2.230022 1.378560 2.714698 24 1 0 -2.938773 -0.230522 2.720644 25 6 0 -2.004397 2.791639 0.366712 26 1 0 -2.958843 3.190908 -0.002755 27 1 0 -2.006551 2.957026 1.446804 28 6 0 -0.873904 3.610000 -0.290795 29 1 0 -0.966692 3.532701 -1.379577 30 1 0 -1.033104 4.666111 -0.037600 31 6 0 1.371436 2.704937 -0.787450 32 1 0 1.009268 2.627513 -1.813752 33 6 0 0.517268 3.195429 0.123848 34 6 0 0.838932 3.386350 1.579337 35 1 0 0.218582 2.739061 2.209559 36 1 0 1.880229 3.171275 1.817360 37 1 0 0.632107 4.417613 1.887375 38 6 0 2.772312 2.212540 -0.587111 39 1 0 3.133423 2.419772 0.423411 40 7 0 -5.818133 -3.866346 -0.681477 41 1 0 -5.275416 -4.496362 -1.271771 42 1 0 -5.842094 -4.238189 0.268127 43 1 0 -6.770262 -3.807417 -1.043137 44 1 0 -5.359200 -2.884955 -0.678267 45 1 0 3.438447 2.749052 -1.273433 46 6 0 2.876999 0.698353 -0.855510 47 1 0 2.180296 0.177874 -0.190926 48 1 0 2.538851 0.503860 -1.883137 49 6 0 4.262121 0.127355 -0.684312 50 6 0 5.299365 0.627934 -1.648483 51 1 0 5.555031 1.673864 -1.447092 52 1 0 6.224210 0.051511 -1.623462 53 1 0 4.912123 0.589775 -2.672325 54 6 0 4.489538 -0.774749 0.284480 55 1 0 3.653408 -1.075714 0.912715 56 6 0 5.777743 -1.439306 0.605816 57 1 0 6.008479 -1.374656 1.669870 58 1 0 6.621662 -1.051347 0.040028 59 17 0 5.704669 -3.221754 0.250467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629264 0.0882851 0.0721877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.3820860225 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000005 -0.000047 0.000011 Rot= 1.000000 0.000009 0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089291 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12330686D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206744 -0.000308672 0.000067493 2 6 -0.000014113 -0.000064288 -0.000009186 3 6 0.000014920 0.000069955 -0.000148195 4 6 0.000010566 0.000021894 0.000019282 5 6 0.000026445 0.000026768 -0.000013749 6 6 -0.000949373 0.000343446 0.000143585 7 1 0.000001124 -0.000002631 0.000026800 8 1 0.000022155 -0.000004756 -0.000010035 9 1 0.000029912 -0.000000515 0.000021337 10 1 0.000033839 -0.000025666 0.000006261 11 1 0.000008279 0.000011407 -0.000021219 12 1 0.000116070 0.000009083 -0.000059044 13 6 -0.001537717 -0.001005485 0.000239113 14 1 0.000316335 -0.000079951 -0.000395339 15 1 0.001106879 0.000623863 -0.000037013 16 1 -0.000183939 0.000481364 0.000016224 17 6 -0.000273523 0.000168668 0.000155206 18 1 -0.000051811 -0.000335477 -0.000078853 19 1 0.000288490 0.000060604 0.000092894 20 1 -0.000119643 0.000075794 -0.000138877 21 6 -0.000114383 0.000058505 0.000128339 22 1 -0.000035084 0.000044929 0.000038612 23 1 0.000038697 -0.000182530 -0.000010231 24 1 0.000110637 0.000065258 -0.000047565 25 6 -0.000015338 -0.000013061 -0.000006637 26 1 -0.000018810 -0.000001131 -0.000016923 27 1 0.000001518 -0.000000113 0.000014928 28 6 0.000013822 0.000001751 0.000002406 29 1 -0.000000895 -0.000000646 -0.000010245 30 1 -0.000007370 0.000021655 0.000000746 31 6 0.000011602 -0.000012965 -0.000022517 32 1 -0.000005238 -0.000010799 -0.000031287 33 6 0.000004904 0.000000422 0.000096017 34 6 -0.000069231 -0.000044053 0.000127687 35 1 0.000053373 0.000063473 0.000004199 36 1 0.000035355 0.000013509 -0.000027694 37 1 -0.000025042 -0.000066745 -0.000086289 38 6 -0.000012958 0.000002946 0.000005291 39 1 0.000007235 -0.000002978 0.000018928 40 7 -0.000383974 -0.000000770 0.000218016 41 1 0.000239681 -0.000225927 -0.000236365 42 1 -0.000018444 -0.000013176 -0.000007245 43 1 0.000185042 0.000087008 0.000080148 44 1 -0.000045321 0.000122762 -0.000058536 45 1 0.000007725 0.000004902 -0.000012656 46 6 0.000001842 -0.000010007 -0.000020594 47 1 0.000000316 -0.000000530 -0.000004912 48 1 -0.000007576 -0.000010362 -0.000001773 49 6 0.000008322 -0.000017259 0.000030752 50 6 0.000077331 -0.000009994 -0.000125211 51 1 0.000018187 -0.000141403 -0.000007177 52 1 -0.000131282 0.000076442 -0.000025270 53 1 0.000076220 0.000055891 0.000098971 54 6 -0.000001897 -0.000001113 0.000041193 55 1 0.000013419 0.000013468 -0.000013753 56 6 0.000035268 0.000010493 0.000099041 57 1 -0.000018528 0.000016983 -0.000104988 58 1 -0.000044713 -0.000030925 0.000022366 59 17 -0.000036049 0.000070684 -0.000026456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537717 RMS 0.000229394 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 = 0.13927 NET REACTION COORDINATE UP TO THIS POINT = 28.12672 # 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 -5.213158 -0.757844 -0.482529 2 6 0 -1.917514 1.333012 0.034915 3 6 0 -1.949357 0.276147 0.861624 4 6 0 -1.786306 -1.118561 0.307725 5 6 0 -3.082686 -1.966272 0.310028 6 6 0 -4.077425 -1.463309 -0.697121 7 1 0 -1.774987 1.123438 -1.026569 8 1 0 -1.400228 -1.071420 -0.715622 9 1 0 -1.039188 -1.662249 0.898737 10 1 0 -2.795162 -2.997669 0.061922 11 1 0 -3.502950 -1.989655 1.319716 12 1 0 -3.757278 -1.560996 -1.737573 13 6 0 -5.996951 -0.196416 -1.636692 14 1 0 -5.583742 -0.489044 -2.604578 15 1 0 -7.051957 -0.483571 -1.594053 16 1 0 -5.985708 0.898515 -1.588416 17 6 0 -5.756541 -0.419294 0.875323 18 1 0 -5.634411 0.654138 1.050878 19 1 0 -6.831435 -0.617054 0.936343 20 1 0 -5.255123 -0.938993 1.691074 21 6 0 -2.088554 0.359105 2.356847 22 1 0 -1.194890 -0.041315 2.848448 23 1 0 -2.238232 1.376634 2.715007 24 1 0 -2.933010 -0.237086 2.720290 25 6 0 -2.005903 2.791496 0.365392 26 1 0 -2.959363 3.190544 -0.007042 27 1 0 -2.011311 2.956859 1.445501 28 6 0 -0.873757 3.610085 -0.289312 29 1 0 -0.965515 3.534750 -1.378335 30 1 0 -1.032628 4.665964 -0.034573 31 6 0 1.370812 2.703656 -0.786430 32 1 0 1.007971 2.626254 -1.812735 33 6 0 0.517069 3.193925 0.125600 34 6 0 0.840133 3.387629 1.580309 35 1 0 0.198622 2.765317 2.215268 36 1 0 1.874978 3.144124 1.822826 37 1 0 0.662592 4.428319 1.877021 38 6 0 2.772063 2.211698 -0.587168 39 1 0 3.133949 2.418470 0.423254 40 7 0 -5.817974 -3.867251 -0.682214 41 1 0 -5.279488 -4.493268 -1.281965 42 1 0 -5.834305 -4.245278 0.264817 43 1 0 -6.772213 -3.804290 -1.035487 44 1 0 -5.359445 -2.885252 -0.677876 45 1 0 3.437758 2.748889 -1.273544 46 6 0 2.876955 0.697715 -0.856553 47 1 0 2.180051 0.176768 -0.192530 48 1 0 2.539224 0.503622 -1.884427 49 6 0 4.261998 0.126846 -0.684994 50 6 0 5.300016 0.626892 -1.649017 51 1 0 5.569995 1.666189 -1.436479 52 1 0 6.217183 0.039330 -1.636341 53 1 0 4.907775 0.606430 -2.670558 54 6 0 4.489243 -0.774218 0.284760 55 1 0 3.653103 -1.074536 0.913200 56 6 0 5.777443 -1.438545 0.606106 57 1 0 6.008388 -1.373466 1.669794 58 1 0 6.621028 -1.050630 0.040031 59 17 0 5.704079 -3.220779 0.250491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629572 0.0882902 0.0721947 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4077928278 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000074 0.000046 -0.000037 Rot= 1.000000 -0.000014 0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089002 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12342968D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001130035 0.000275687 -0.000085437 2 6 0.000014683 0.000023967 -0.000057523 3 6 0.000018714 -0.000009189 0.000056600 4 6 -0.000000305 -0.000020509 -0.000008672 5 6 -0.000039356 -0.000017349 0.000002445 6 6 0.000897666 -0.000315403 -0.000155607 7 1 -0.000021070 0.000016782 0.000037331 8 1 -0.000017378 0.000012248 0.000019802 9 1 -0.000033068 0.000008329 -0.000026787 10 1 -0.000021878 0.000015723 -0.000002537 11 1 -0.000000684 -0.000005794 0.000029658 12 1 -0.000128789 0.000007331 0.000081798 13 6 0.001349981 0.000945557 -0.000113855 14 1 -0.000230010 0.000048774 0.000273586 15 1 -0.000961110 -0.000551090 0.000036514 16 1 0.000150810 -0.000475396 -0.000017301 17 6 0.000400491 -0.000201289 -0.000192180 18 1 0.000033074 0.000418927 0.000094834 19 1 -0.000405028 -0.000091751 -0.000114296 20 1 0.000156175 -0.000088012 0.000191262 21 6 0.000102060 -0.000109180 -0.000268367 22 1 0.000170108 -0.000098258 0.000042236 23 1 -0.000053313 0.000385246 0.000032762 24 1 -0.000250525 -0.000192092 0.000121968 25 6 -0.000025757 0.000016578 -0.000035895 26 1 0.000019711 0.000002038 0.000016880 27 1 0.000002317 -0.000001626 -0.000018110 28 6 0.000002245 0.000016529 0.000056982 29 1 0.000004577 -0.000004145 0.000010278 30 1 0.000007776 -0.000022409 -0.000009171 31 6 -0.000057762 -0.000021640 0.000007105 32 1 0.000038795 0.000008504 0.000115778 33 6 -0.000019033 -0.000027269 -0.000082612 34 6 0.000190106 0.000076164 0.000326077 35 1 0.000333703 0.000230513 -0.000239103 36 1 -0.000538095 0.000181508 -0.000046204 37 1 0.000065773 -0.000435407 -0.000035841 38 6 -0.000000897 -0.000025719 -0.000009954 39 1 -0.000019949 0.000001460 -0.000035309 40 7 0.000596656 0.000168292 -0.000327445 41 1 -0.000212547 0.000142710 0.000181281 42 1 0.000023902 -0.000045443 0.000187913 43 1 -0.000409589 -0.000094097 -0.000154904 44 1 0.000029239 -0.000153360 0.000106060 45 1 -0.000007264 -0.000019730 0.000017006 46 6 0.000001444 -0.000003400 -0.000015176 47 1 0.000001892 0.000014607 0.000004067 48 1 0.000001311 0.000007245 0.000020907 49 6 0.000003534 -0.000006655 -0.000036406 50 6 -0.000260192 -0.000156295 0.000185546 51 1 0.000072329 0.000402540 0.000141401 52 1 0.000322479 -0.000262381 0.000052739 53 1 -0.000163786 -0.000006002 -0.000342678 54 6 -0.000009696 0.000017884 -0.000025417 55 1 -0.000001776 -0.000006540 0.000007039 56 6 -0.000036027 0.000012103 -0.000062853 57 1 0.000026649 -0.000012365 0.000082984 58 1 0.000032226 0.000021763 -0.000028670 59 17 -0.000015507 0.000000784 0.000007472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349981 RMS 0.000239948 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 = 0.13793 NET REACTION COORDINATE UP TO THIS POINT = 28.26465 # 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 -5.213917 -0.758517 -0.482665 2 6 0 -1.917702 1.333076 0.034747 3 6 0 -1.949628 0.276076 0.861339 4 6 0 -1.786407 -1.118579 0.307389 5 6 0 -3.082387 -1.966817 0.310378 6 6 0 -4.076339 -1.463791 -0.696951 7 1 0 -1.775726 1.123747 -1.026701 8 1 0 -1.401125 -1.071007 -0.716150 9 1 0 -1.038733 -1.661967 0.897732 10 1 0 -2.794786 -2.998225 0.062481 11 1 0 -3.502499 -1.989967 1.320182 12 1 0 -3.758193 -1.561828 -1.737584 13 6 0 -5.995144 -0.195525 -1.636602 14 1 0 -5.583627 -0.489581 -2.603799 15 1 0 -7.052476 -0.486844 -1.594755 16 1 0 -5.982399 0.897798 -1.588164 17 6 0 -5.756167 -0.419692 0.875158 18 1 0 -5.642241 0.656387 1.048073 19 1 0 -6.831028 -0.625133 0.936497 20 1 0 -5.249660 -0.933763 1.692276 21 6 0 -2.089414 0.359433 2.356435 22 1 0 -1.195103 -0.040365 2.848733 23 1 0 -2.239683 1.378774 2.712618 24 1 0 -2.934600 -0.237219 2.720799 25 6 0 -2.005912 2.791565 0.365366 26 1 0 -2.959203 3.190950 -0.007001 27 1 0 -2.011249 2.956917 1.445449 28 6 0 -0.873653 3.610049 -0.289088 29 1 0 -0.965235 3.534652 -1.378099 30 1 0 -1.032498 4.665908 -0.034493 31 6 0 1.370568 2.703084 -0.786068 32 1 0 1.007222 2.624480 -1.811793 33 6 0 0.517201 3.194210 0.125712 34 6 0 0.841122 3.389555 1.580082 35 1 0 0.205877 2.763790 2.215887 36 1 0 1.876573 3.153487 1.821374 37 1 0 0.657705 4.427875 1.877395 38 6 0 2.771802 2.211042 -0.587266 39 1 0 3.134033 2.418270 0.422835 40 7 0 -5.817428 -3.866873 -0.682562 41 1 0 -5.289221 -4.491203 -1.292336 42 1 0 -5.820725 -4.249726 0.263406 43 1 0 -6.777888 -3.802569 -1.021992 44 1 0 -5.357603 -2.886115 -0.677863 45 1 0 3.437735 2.747166 -1.274214 46 6 0 2.875732 0.696983 -0.855732 47 1 0 2.179304 0.176864 -0.190632 48 1 0 2.536914 0.502411 -1.883088 49 6 0 4.260630 0.125914 -0.685371 50 6 0 5.299773 0.627175 -1.647815 51 1 0 5.595277 1.655393 -1.411065 52 1 0 6.204113 0.018071 -1.657730 53 1 0 4.897922 0.641106 -2.666458 54 6 0 4.488704 -0.774724 0.284449 55 1 0 3.653340 -1.075303 0.913702 56 6 0 5.777763 -1.437953 0.604484 57 1 0 6.010750 -1.371841 1.667856 58 1 0 6.620198 -1.050043 0.036455 59 17 0 5.704148 -3.220597 0.250788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2629649 0.0883018 0.0721993 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4508816094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000008 0.000015 0.000017 Rot= 1.000000 -0.000019 -0.000004 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089147 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12208909D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052899 -0.000249629 0.000088567 2 6 -0.000036848 0.000036806 0.000031917 3 6 -0.000051624 -0.000070612 0.000049363 4 6 0.000014017 0.000012068 0.000008862 5 6 0.000071799 0.000005029 -0.000013737 6 6 -0.000795741 0.000315798 0.000119601 7 1 0.000028222 -0.000016817 -0.000053311 8 1 0.000010239 -0.000013399 -0.000026214 9 1 0.000037231 -0.000014974 0.000027012 10 1 0.000005011 0.000011084 0.000000737 11 1 -0.000013156 0.000003537 -0.000021846 12 1 0.000140235 -0.000022321 -0.000078945 13 6 -0.001173888 -0.000900749 0.000084930 14 1 0.000185967 -0.000022357 -0.000204015 15 1 0.000896183 0.000490418 -0.000018742 16 1 -0.000148480 0.000432640 0.000011807 17 6 -0.000420199 0.000195577 0.000208249 18 1 -0.000029666 -0.000418286 -0.000090182 19 1 0.000419902 0.000092856 0.000110875 20 1 -0.000167379 0.000101064 -0.000219050 21 6 -0.000140456 0.000162729 0.000230549 22 1 -0.000178503 0.000080153 -0.000088654 23 1 0.000046999 -0.000407035 -0.000031051 24 1 0.000305379 0.000228396 -0.000131118 25 6 0.000007492 -0.000000601 0.000010780 26 1 -0.000010479 -0.000005662 0.000003214 27 1 0.000011176 -0.000000825 0.000006477 28 6 0.000009256 0.000004401 -0.000012306 29 1 -0.000010283 -0.000003042 -0.000011070 30 1 -0.000005116 0.000006277 -0.000001501 31 6 0.000027717 -0.000012070 0.000030408 32 1 -0.000024071 0.000006098 -0.000078013 33 6 0.000021040 0.000008034 0.000058519 34 6 -0.000044354 0.000101855 -0.000276058 35 1 -0.000216996 -0.000249632 0.000130745 36 1 0.000358190 -0.000071088 0.000031730 37 1 -0.000092721 0.000268174 0.000084246 38 6 -0.000004145 -0.000013914 0.000000165 39 1 0.000012233 0.000002777 0.000032088 40 7 -0.000717453 -0.000350350 0.000323091 41 1 0.000122141 -0.000001534 -0.000069321 42 1 -0.000012855 0.000094410 -0.000332110 43 1 0.000579881 0.000055539 0.000207588 44 1 -0.000006522 0.000177812 -0.000145283 45 1 0.000007136 0.000013088 -0.000015412 46 6 -0.000008348 -0.000016704 0.000022923 47 1 -0.000012817 -0.000017084 0.000017711 48 1 -0.000006104 -0.000006918 -0.000020032 49 6 -0.000035326 0.000018222 -0.000016336 50 6 0.000186291 0.000104994 -0.000045819 51 1 -0.000076135 -0.000188643 -0.000096774 52 1 -0.000182516 0.000170283 -0.000015677 53 1 0.000069286 -0.000027219 0.000171836 54 6 0.000008814 -0.000060500 0.000018999 55 1 -0.000020756 -0.000023034 0.000016607 56 6 0.000016481 -0.000005106 -0.000008622 57 1 -0.000011399 0.000009672 -0.000037490 58 1 -0.000014027 -0.000009467 0.000008090 59 17 0.000017148 -0.000010220 0.000011004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173888 RMS 0.000221528 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 = 0.13698 NET REACTION COORDINATE UP TO THIS POINT = 28.40163 # 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 -5.212982 -0.758407 -0.482873 2 6 0 -1.917376 1.333761 0.034992 3 6 0 -1.949817 0.276686 0.861537 4 6 0 -1.786270 -1.118034 0.307760 5 6 0 -3.082294 -1.966160 0.310141 6 6 0 -4.076752 -1.463386 -0.697286 7 1 0 -1.774837 1.124545 -1.026607 8 1 0 -1.400403 -1.070784 -0.715666 9 1 0 -1.038786 -1.661317 0.898701 10 1 0 -2.794640 -2.997439 0.062035 11 1 0 -3.502880 -1.989550 1.319732 12 1 0 -3.756110 -1.560982 -1.737637 13 6 0 -5.996735 -0.197654 -1.637189 14 1 0 -5.583112 -0.489586 -2.604829 15 1 0 -7.051446 -0.486859 -1.594975 16 1 0 -5.987238 0.897251 -1.588808 17 6 0 -5.757329 -0.420220 0.874717 18 1 0 -5.641403 0.654274 1.047968 19 1 0 -6.831036 -0.624035 0.936998 20 1 0 -5.252291 -0.935421 1.690973 21 6 0 -2.088858 0.360252 2.356459 22 1 0 -1.195266 -0.040495 2.847589 23 1 0 -2.238467 1.377651 2.714563 24 1 0 -2.932992 -0.235677 2.720184 25 6 0 -2.004458 2.792156 0.366389 26 1 0 -2.958672 3.191925 -0.003178 27 1 0 -2.006518 2.956908 1.446595 28 6 0 -0.873438 3.610465 -0.290360 29 1 0 -0.965853 3.533217 -1.379206 30 1 0 -1.032787 4.666581 -0.037204 31 6 0 1.371181 2.704049 -0.786636 32 1 0 1.008106 2.625216 -1.812641 33 6 0 0.517801 3.196167 0.124621 34 6 0 0.840591 3.390036 1.579574 35 1 0 0.229006 2.735956 2.211178 36 1 0 1.884792 3.186707 1.814883 37 1 0 0.623061 4.418704 1.887903 38 6 0 2.771857 2.210838 -0.586765 39 1 0 3.133516 2.417867 0.423712 40 7 0 -5.816813 -3.867946 -0.681794 41 1 0 -5.286417 -4.490171 -1.292412 42 1 0 -5.820096 -4.251232 0.263213 43 1 0 -6.775545 -3.802809 -1.021792 44 1 0 -5.358194 -2.885744 -0.678318 45 1 0 3.438824 2.745840 -1.273682 46 6 0 2.874732 0.696472 -0.854394 47 1 0 2.178544 0.176724 -0.188600 48 1 0 2.535403 0.501457 -1.881597 49 6 0 4.259735 0.125663 -0.684617 50 6 0 5.298945 0.629768 -1.645741 51 1 0 5.601560 1.653721 -1.400473 52 1 0 6.199159 0.015151 -1.664945 53 1 0 4.893415 0.655918 -2.662552 54 6 0 4.488081 -0.776691 0.283631 55 1 0 3.652866 -1.079401 0.912214 56 6 0 5.777885 -1.438812 0.602718 57 1 0 6.012288 -1.371292 1.665657 58 1 0 6.619228 -1.050867 0.033076 59 17 0 5.704535 -3.221691 0.250865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628867 0.0883068 0.0721932 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4557207044 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000017 0.000015 0.000007 Rot= 1.000000 -0.000030 -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) = -1298.96089356 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12168385D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978382 0.000223386 -0.000099865 2 6 0.000050249 -0.000046508 -0.000039020 3 6 0.000089741 0.000131605 -0.000139083 4 6 -0.000017955 0.000001395 0.000002568 5 6 -0.000060933 0.000019617 0.000019823 6 6 0.000751794 -0.000269084 -0.000115382 7 1 -0.000035206 0.000019170 0.000068201 8 1 -0.000007725 0.000015296 0.000027300 9 1 -0.000039324 0.000013287 -0.000026352 10 1 0.000004039 -0.000030506 0.000001314 11 1 0.000020364 -0.000008476 0.000014092 12 1 -0.000157958 0.000031175 0.000107478 13 6 0.001068899 0.000898705 -0.000047048 14 1 -0.000142028 0.000006001 0.000139847 15 1 -0.000845982 -0.000457819 0.000022966 16 1 0.000137692 -0.000467125 -0.000004441 17 6 0.000453660 -0.000208605 -0.000236261 18 1 0.000036950 0.000407276 0.000094157 19 1 -0.000419640 -0.000089127 -0.000123443 20 1 0.000158340 -0.000105950 0.000230271 21 6 0.000159914 -0.000180353 -0.000251629 22 1 0.000250814 -0.000106353 0.000141221 23 1 -0.000034096 0.000471787 0.000045029 24 1 -0.000408848 -0.000305539 0.000183975 25 6 0.000020934 -0.000001129 0.000015151 26 1 -0.000004255 0.000011467 -0.000003899 27 1 -0.000005311 0.000001779 0.000013111 28 6 -0.000005536 -0.000000914 -0.000026249 29 1 0.000006917 0.000000436 0.000006215 30 1 -0.000001879 0.000006563 -0.000004828 31 6 0.000002065 0.000039346 -0.000054881 32 1 0.000021904 -0.000003588 0.000046860 33 6 0.000006865 0.000036702 -0.000020552 34 6 -0.000084592 -0.000128631 -0.000033698 35 1 -0.000016908 0.000004194 0.000042313 36 1 0.000080118 -0.000024669 -0.000003423 37 1 -0.000027847 0.000081126 -0.000019056 38 6 0.000002552 0.000011780 0.000015794 39 1 -0.000012551 -0.000000107 -0.000035891 40 7 0.000757102 0.000385762 -0.000333982 41 1 -0.000181322 0.000052998 0.000140173 42 1 0.000011696 -0.000056328 0.000206865 43 1 -0.000542730 -0.000124550 -0.000173840 44 1 -0.000014553 -0.000229672 0.000164563 45 1 -0.000005027 -0.000008662 0.000013263 46 6 -0.000050754 0.000003711 0.000030777 47 1 0.000017846 0.000024837 -0.000021149 48 1 0.000011189 0.000007863 0.000030861 49 6 -0.000028657 -0.000060148 0.000059364 50 6 -0.000016023 0.000060112 -0.000047591 51 1 -0.000032052 -0.000081485 -0.000053104 52 1 -0.000050808 0.000082037 0.000028307 53 1 0.000080945 -0.000034726 0.000095887 54 6 -0.000035572 0.000016194 -0.000042901 55 1 0.000022785 0.000024211 -0.000020374 56 6 0.000012389 -0.000001783 -0.000049740 57 1 -0.000001388 -0.000008884 -0.000004714 58 1 -0.000007341 -0.000008516 0.000008586 59 17 0.000035423 -0.000040579 0.000016063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068899 RMS 0.000211427 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 = 0.13842 NET REACTION COORDINATE UP TO THIS POINT = 28.54005 # 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 -5.214021 -0.758915 -0.483006 2 6 0 -1.916466 1.334140 0.035959 3 6 0 -1.948564 0.276761 0.861870 4 6 0 -1.786174 -1.117735 0.307297 5 6 0 -3.082106 -1.966004 0.310583 6 6 0 -4.076132 -1.463352 -0.696912 7 1 0 -1.775337 1.125331 -1.025632 8 1 0 -1.401379 -1.069872 -0.716423 9 1 0 -1.038260 -1.661400 0.897087 10 1 0 -2.794318 -2.997512 0.062977 11 1 0 -3.502175 -1.989009 1.320361 12 1 0 -3.757640 -1.561134 -1.737429 13 6 0 -5.995873 -0.196776 -1.637135 14 1 0 -5.582150 -0.488481 -2.604360 15 1 0 -7.052210 -0.490696 -1.596653 16 1 0 -5.986402 0.896575 -1.587383 17 6 0 -5.756802 -0.420582 0.874685 18 1 0 -5.640461 0.654903 1.049135 19 1 0 -6.832150 -0.623573 0.934651 20 1 0 -5.252510 -0.936957 1.691725 21 6 0 -2.089088 0.359159 2.357147 22 1 0 -1.199378 -0.050139 2.850373 23 1 0 -2.229552 1.379604 2.714456 24 1 0 -2.941145 -0.229497 2.719732 25 6 0 -2.003378 2.792529 0.367561 26 1 0 -2.958494 3.192207 0.000120 27 1 0 -2.002841 2.957542 1.447815 28 6 0 -0.873699 3.610496 -0.291733 29 1 0 -0.966844 3.531373 -1.380375 30 1 0 -1.033116 4.667007 -0.040176 31 6 0 1.371633 2.705686 -0.787760 32 1 0 1.009454 2.627424 -1.813990 33 6 0 0.517646 3.197019 0.123329 34 6 0 0.839032 3.387888 1.579086 35 1 0 0.247581 2.710859 2.207427 36 1 0 1.890457 3.211950 1.809116 37 1 0 0.593261 4.408461 1.896387 38 6 0 2.771822 2.211717 -0.586767 39 1 0 3.132807 2.418867 0.423847 40 7 0 -5.816190 -3.867079 -0.682352 41 1 0 -5.281589 -4.493411 -1.284197 42 1 0 -5.827375 -4.245656 0.265062 43 1 0 -6.773672 -3.806434 -1.030519 44 1 0 -5.357810 -2.885942 -0.677920 45 1 0 3.439417 2.746037 -1.273473 46 6 0 2.874190 0.697122 -0.853627 47 1 0 2.178077 0.177889 -0.187498 48 1 0 2.534557 0.501804 -1.880588 49 6 0 4.259231 0.125998 -0.684099 50 6 0 5.297640 0.630527 -1.645587 51 1 0 5.584017 1.661334 -1.414040 52 1 0 6.206351 0.029777 -1.650500 53 1 0 4.898879 0.636091 -2.664516 54 6 0 4.487789 -0.777170 0.283207 55 1 0 3.652648 -1.080165 0.911608 56 6 0 5.777615 -1.439477 0.602102 57 1 0 6.012134 -1.371608 1.664930 58 1 0 6.618886 -1.051938 0.032264 59 17 0 5.704733 -3.222454 0.251213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628581 0.0883168 0.0721989 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4745891476 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000067 -0.000043 0.000005 Rot= 1.000000 -0.000002 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) = -1298.96089160 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12003415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795749 -0.000167954 0.000084846 2 6 -0.000025598 0.000135403 0.000040567 3 6 -0.000092651 -0.000234159 0.000273973 4 6 0.000035804 0.000001733 -0.000021339 5 6 0.000065608 -0.000023543 -0.000036685 6 6 -0.000589497 0.000235111 0.000072174 7 1 0.000038766 -0.000019516 -0.000097189 8 1 0.000009886 -0.000015986 -0.000025106 9 1 0.000037493 -0.000013111 0.000017993 10 1 -0.000013832 0.000055073 -0.000002618 11 1 -0.000019875 0.000011828 0.000003980 12 1 0.000149091 -0.000039953 -0.000099709 13 6 -0.000836806 -0.000803097 0.000010159 14 1 0.000087649 0.000006714 -0.000076919 15 1 0.000715979 0.000388272 -0.000017797 16 1 -0.000118481 0.000403551 0.000006072 17 6 -0.000454507 0.000167773 0.000226288 18 1 -0.000026051 -0.000358844 -0.000076429 19 1 0.000393929 0.000088698 0.000113341 20 1 -0.000141817 0.000101519 -0.000215155 21 6 -0.000211435 0.000123625 0.000291745 22 1 -0.000281711 0.000104217 -0.000174973 23 1 0.000020309 -0.000469478 -0.000042601 24 1 0.000506878 0.000352477 -0.000207068 25 6 0.000023435 0.000024090 0.000036506 26 1 0.000009691 -0.000022584 0.000002471 27 1 -0.000004951 -0.000004422 -0.000027873 28 6 -0.000000602 0.000001000 -0.000014755 29 1 -0.000005645 -0.000001036 -0.000001376 30 1 0.000000316 -0.000014303 0.000007094 31 6 0.000018460 0.000021878 0.000023058 32 1 -0.000012275 0.000012108 -0.000023831 33 6 -0.000022410 -0.000000250 -0.000041908 34 6 0.000084779 0.000044238 0.000458516 35 1 0.000313314 0.000396721 -0.000275081 36 1 -0.000616005 0.000089152 -0.000041527 37 1 0.000201477 -0.000561899 -0.000139169 38 6 -0.000001163 0.000018780 -0.000001070 39 1 0.000002517 0.000001704 0.000018711 40 7 -0.000779808 -0.000412719 0.000302736 41 1 0.000198476 -0.000063222 -0.000166684 42 1 -0.000002074 0.000045176 -0.000156020 43 1 0.000523001 0.000121003 0.000167114 44 1 0.000032996 0.000268794 -0.000165279 45 1 0.000001010 0.000004982 -0.000011931 46 6 0.000022685 0.000022407 0.000014026 47 1 -0.000011634 -0.000008475 0.000010649 48 1 -0.000005390 -0.000001843 -0.000018825 49 6 0.000008560 0.000060043 -0.000034788 50 6 -0.000236804 -0.000149106 0.000247038 51 1 0.000081538 0.000447558 0.000129273 52 1 0.000332711 -0.000277829 0.000047460 53 1 -0.000198666 -0.000020216 -0.000442486 54 6 0.000014200 -0.000030703 0.000016861 55 1 -0.000018187 -0.000002449 0.000026164 56 6 -0.000019243 -0.000008412 -0.000013825 57 1 0.000007646 0.000004026 0.000040058 58 1 0.000023176 0.000018388 -0.000006948 59 17 -0.000010011 -0.000052928 -0.000011907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836806 RMS 0.000220367 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 = 0.13890 NET REACTION COORDINATE UP TO THIS POINT = 28.67895 # 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 -5.213277 -0.758564 -0.483000 2 6 0 -1.916230 1.334113 0.036493 3 6 0 -1.949119 0.276632 0.862677 4 6 0 -1.785872 -1.117621 0.307693 5 6 0 -3.081971 -1.965667 0.310364 6 6 0 -4.076347 -1.463075 -0.697178 7 1 0 -1.773463 1.125163 -1.025196 8 1 0 -1.400617 -1.069506 -0.715901 9 1 0 -1.038041 -1.661416 0.897658 10 1 0 -2.794400 -2.997047 0.062598 11 1 0 -3.502280 -1.988537 1.320106 12 1 0 -3.755989 -1.560716 -1.737558 13 6 0 -5.996267 -0.197371 -1.637415 14 1 0 -5.582030 -0.488278 -2.604872 15 1 0 -7.051196 -0.488420 -1.596544 16 1 0 -5.987746 0.897216 -1.587857 17 6 0 -5.757355 -0.420336 0.874708 18 1 0 -5.633636 0.652969 1.051441 19 1 0 -6.832748 -0.616490 0.934372 20 1 0 -5.257299 -0.941549 1.690476 21 6 0 -2.088937 0.359357 2.357578 22 1 0 -1.199372 -0.049951 2.848952 23 1 0 -2.229716 1.377845 2.716600 24 1 0 -2.938579 -0.229415 2.719976 25 6 0 -2.003594 2.792498 0.367732 26 1 0 -2.958780 3.191551 -0.000074 27 1 0 -2.003511 2.957730 1.447884 28 6 0 -0.873923 3.610335 -0.291560 29 1 0 -0.967215 3.531416 -1.380216 30 1 0 -1.033016 4.666821 -0.039734 31 6 0 1.371778 2.706318 -0.787814 32 1 0 1.010330 2.629914 -1.814624 33 6 0 0.517151 3.196031 0.123518 34 6 0 0.838127 3.386333 1.579395 35 1 0 0.239915 2.718895 2.208403 36 1 0 1.885604 3.200789 1.811989 37 1 0 0.603101 4.408682 1.892981 38 6 0 2.772060 2.212772 -0.586536 39 1 0 3.132683 2.419804 0.424281 40 7 0 -5.816104 -3.867965 -0.682327 41 1 0 -5.271945 -4.495650 -1.275122 42 1 0 -5.839241 -4.241744 0.266384 43 1 0 -6.767586 -3.807778 -1.043535 44 1 0 -5.358552 -2.885225 -0.678544 45 1 0 3.439224 2.748003 -1.272910 46 6 0 2.875187 0.698250 -0.854109 47 1 0 2.178865 0.178641 -0.188445 48 1 0 2.535761 0.503320 -1.881258 49 6 0 4.260246 0.126850 -0.684174 50 6 0 5.297787 0.629474 -1.647128 51 1 0 5.559146 1.672847 -1.437902 52 1 0 6.220093 0.048258 -1.627520 53 1 0 4.909056 0.601087 -2.671067 54 6 0 4.488328 -0.776145 0.283587 55 1 0 3.652755 -1.077801 0.912147 56 6 0 5.777254 -1.439900 0.603570 57 1 0 6.009934 -1.373560 1.666978 58 1 0 6.619948 -1.052414 0.035750 59 17 0 5.704224 -3.222640 0.250543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628357 0.0883147 0.0722000 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4637476369 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000043 0.000023 -0.000009 Rot= 1.000000 0.000007 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) = -1298.96089414 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12227605D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546128 0.000089780 -0.000062074 2 6 0.000003711 -0.000154038 -0.000002054 3 6 0.000097781 0.000221881 -0.000249087 4 6 -0.000038163 -0.000012836 0.000030463 5 6 -0.000050657 0.000016623 0.000032481 6 6 0.000410001 -0.000140494 -0.000066655 7 1 -0.000040370 0.000015978 0.000115418 8 1 -0.000012913 0.000010757 0.000015788 9 1 -0.000027768 0.000004281 -0.000004993 10 1 0.000002334 -0.000034541 0.000001658 11 1 0.000006006 -0.000018554 -0.000014777 12 1 -0.000105861 0.000029876 0.000092254 13 6 0.000554087 0.000581475 0.000032372 14 1 -0.000033661 -0.000002870 0.000033788 15 1 -0.000477493 -0.000267571 0.000035366 16 1 0.000086693 -0.000307491 -0.000016068 17 6 0.000369412 -0.000126579 -0.000174517 18 1 0.000012132 0.000269820 0.000058123 19 1 -0.000309538 -0.000080313 -0.000089104 20 1 0.000105036 -0.000065291 0.000148945 21 6 0.000223530 -0.000073133 -0.000269573 22 1 0.000251548 -0.000081610 0.000146286 23 1 -0.000035604 0.000374132 0.000034637 24 1 -0.000462845 -0.000313049 0.000180502 25 6 -0.000014317 -0.000018790 -0.000008503 26 1 -0.000006987 0.000020011 -0.000007648 27 1 -0.000008145 -0.000001216 0.000015661 28 6 -0.000008727 -0.000007123 0.000006391 29 1 0.000005795 0.000004945 0.000008335 30 1 0.000005955 -0.000002054 0.000005203 31 6 -0.000040139 0.000002781 -0.000046126 32 1 0.000022913 -0.000013939 0.000088066 33 6 0.000001537 -0.000011039 -0.000039610 34 6 -0.000022416 -0.000005785 -0.000503709 35 1 -0.000368194 -0.000379472 0.000255407 36 1 0.000494371 -0.000131178 0.000067394 37 1 -0.000099697 0.000558305 0.000181762 38 6 -0.000000323 -0.000003164 -0.000005625 39 1 -0.000003961 -0.000006378 -0.000017273 40 7 0.000651030 0.000288642 -0.000240533 41 1 -0.000213968 0.000102446 0.000181869 42 1 -0.000000274 -0.000034152 0.000066656 43 1 -0.000379565 -0.000099469 -0.000121984 44 1 -0.000021168 -0.000240649 0.000114743 45 1 -0.000003959 -0.000004067 0.000010243 46 6 0.000017412 0.000016246 -0.000027974 47 1 0.000004921 -0.000004293 -0.000004441 48 1 0.000010898 0.000004767 0.000004438 49 6 0.000014827 0.000023883 -0.000012024 50 6 0.000222267 0.000105465 -0.000211704 51 1 -0.000036579 -0.000345579 -0.000086980 52 1 -0.000276180 0.000179209 -0.000071916 53 1 0.000119144 0.000035530 0.000343427 54 6 0.000016892 0.000023396 0.000018776 55 1 -0.000002530 -0.000009755 0.000001795 56 6 0.000001963 -0.000001430 0.000048513 57 1 -0.000006522 -0.000001341 -0.000016478 58 1 -0.000015836 -0.000006820 0.000013229 59 17 -0.000041709 0.000025836 -0.000018556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651030 RMS 0.000176027 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 = 0.13713 NET REACTION COORDINATE UP TO THIS POINT = 28.81608 # 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 -5.213337 -0.758933 -0.482780 2 6 0 -1.917156 1.333346 0.035963 3 6 0 -1.948501 0.276170 0.861999 4 6 0 -1.785891 -1.118425 0.307610 5 6 0 -3.081923 -1.966619 0.310142 6 6 0 -4.075880 -1.463512 -0.697238 7 1 0 -1.775870 1.124247 -1.025487 8 1 0 -1.400615 -1.070676 -0.715957 9 1 0 -1.038327 -1.662178 0.897825 10 1 0 -2.794111 -2.997932 0.061986 11 1 0 -3.502338 -1.990231 1.319743 12 1 0 -3.756992 -1.560879 -1.737748 13 6 0 -5.995434 -0.196010 -1.636426 14 1 0 -5.582565 -0.488138 -2.604020 15 1 0 -7.051788 -0.487475 -1.594780 16 1 0 -5.984288 0.897655 -1.586986 17 6 0 -5.756046 -0.421024 0.875137 18 1 0 -5.635100 0.653424 1.051672 19 1 0 -6.832057 -0.619638 0.934193 20 1 0 -5.254459 -0.940930 1.691419 21 6 0 -2.088373 0.358601 2.357198 22 1 0 -1.197289 -0.048072 2.849866 23 1 0 -2.231738 1.378336 2.714740 24 1 0 -2.938536 -0.232419 2.720092 25 6 0 -2.005090 2.791810 0.366919 26 1 0 -2.959306 3.190990 -0.003343 27 1 0 -2.008148 2.957030 1.447061 28 6 0 -0.874290 3.610595 -0.289752 29 1 0 -0.966923 3.533999 -1.378602 30 1 0 -1.033607 4.666556 -0.035925 31 6 0 1.370659 2.704888 -0.786837 32 1 0 1.007874 2.626485 -1.812677 33 6 0 0.516983 3.195993 0.124618 34 6 0 0.839468 3.388167 1.579780 35 1 0 0.214391 2.746346 2.211373 36 1 0 1.879387 3.166565 1.818646 37 1 0 0.639337 4.421766 1.885396 38 6 0 2.771650 2.212517 -0.587119 39 1 0 3.133222 2.419672 0.423271 40 7 0 -5.815544 -3.867170 -0.683567 41 1 0 -5.274873 -4.495425 -1.277711 42 1 0 -5.835935 -4.242072 0.264944 43 1 0 -6.769246 -3.807828 -1.041348 44 1 0 -5.357372 -2.885814 -0.679030 45 1 0 3.437647 2.748999 -1.273659 46 6 0 2.876100 0.698358 -0.855652 47 1 0 2.179404 0.177908 -0.191012 48 1 0 2.537858 0.503901 -1.883270 49 6 0 4.261131 0.127216 -0.684535 50 6 0 5.298789 0.627497 -1.648632 51 1 0 5.562630 1.669623 -1.440874 52 1 0 6.219223 0.044644 -1.630721 53 1 0 4.908554 0.599441 -2.671045 54 6 0 4.488452 -0.774596 0.284554 55 1 0 3.652408 -1.075297 0.912991 56 6 0 5.776678 -1.439173 0.605553 57 1 0 6.007991 -1.374177 1.669314 58 1 0 6.620255 -1.051439 0.039227 59 17 0 5.703005 -3.221541 0.250334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628632 0.0883239 0.0722098 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4656051045 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000002 -0.000049 -0.000002 Rot= 1.000000 -0.000010 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089809 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12313001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000480263 -0.000066153 0.000056461 2 6 0.000000858 0.000222920 -0.000056072 3 6 -0.000097485 -0.000290384 0.000289733 4 6 0.000039335 0.000006986 -0.000031165 5 6 0.000054853 -0.000006328 -0.000035479 6 6 -0.000345605 0.000146186 0.000052876 7 1 0.000041281 -0.000015142 -0.000149635 8 1 0.000011983 -0.000011635 -0.000011189 9 1 0.000020058 -0.000000627 0.000002894 10 1 0.000001743 0.000021785 0.000000820 11 1 -0.000005976 0.000017529 0.000024750 12 1 0.000088602 -0.000022356 -0.000071084 13 6 -0.000427753 -0.000441832 -0.000044751 14 1 0.000016754 -0.000000889 -0.000016379 15 1 0.000392099 0.000210501 -0.000039195 16 1 -0.000076788 0.000226886 0.000020000 17 6 -0.000328112 0.000109983 0.000150422 18 1 -0.000025604 -0.000231882 -0.000055319 19 1 0.000298577 0.000054948 0.000078523 20 1 -0.000084534 0.000061724 -0.000123516 21 6 -0.000260276 0.000018980 0.000280374 22 1 -0.000229632 0.000078489 -0.000137509 23 1 0.000025945 -0.000315281 -0.000032537 24 1 0.000470086 0.000301030 -0.000167420 25 6 -0.000005852 0.000005129 0.000002285 26 1 -0.000000278 -0.000014416 0.000000473 27 1 0.000004369 0.000003506 -0.000007761 28 6 -0.000001061 0.000007018 -0.000000642 29 1 -0.000001684 -0.000000686 -0.000006335 30 1 -0.000010008 0.000009061 -0.000005795 31 6 0.000044745 -0.000025590 0.000080878 32 1 -0.000041470 0.000004821 -0.000134940 33 6 0.000007401 0.000002267 0.000118394 34 6 -0.000090397 -0.000032290 0.000245634 35 1 0.000162893 0.000172919 -0.000091836 36 1 -0.000082777 0.000053488 -0.000041404 37 1 0.000002562 -0.000233393 -0.000125092 38 6 -0.000001857 0.000003607 0.000012520 39 1 0.000003263 -0.000002486 0.000007819 40 7 -0.000581473 -0.000225952 0.000218034 41 1 0.000231504 -0.000159872 -0.000226734 42 1 0.000003381 0.000012663 -0.000005138 43 1 0.000285977 0.000100184 0.000090397 44 1 0.000033925 0.000228199 -0.000088522 45 1 0.000001386 -0.000000788 -0.000007498 46 6 -0.000000533 -0.000011198 -0.000007301 47 1 0.000002896 0.000008550 -0.000008765 48 1 -0.000003502 -0.000004801 0.000007659 49 6 0.000005998 -0.000034336 0.000024508 50 6 -0.000128245 -0.000115410 0.000094175 51 1 0.000059531 0.000201307 0.000083705 52 1 0.000140781 -0.000119217 0.000018843 53 1 -0.000075298 0.000020119 -0.000217501 54 6 0.000000106 0.000024075 -0.000000821 55 1 0.000006394 0.000009625 -0.000006907 56 6 -0.000005311 0.000009135 0.000012829 57 1 -0.000001883 0.000001112 -0.000009578 58 1 -0.000003335 -0.000005334 -0.000003483 59 17 -0.000022817 0.000033552 -0.000007701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581473 RMS 0.000139782 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 = 0.13732 NET REACTION COORDINATE UP TO THIS POINT = 28.95339 # 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 -5.212451 -0.758824 -0.482844 2 6 0 -1.916738 1.333521 0.035347 3 6 0 -1.949628 0.276323 0.862163 4 6 0 -1.785426 -1.118136 0.308019 5 6 0 -3.081278 -1.966542 0.310300 6 6 0 -4.075659 -1.463736 -0.697119 7 1 0 -1.773273 1.124237 -1.026271 8 1 0 -1.399525 -1.070459 -0.715337 9 1 0 -1.037856 -1.661410 0.898761 10 1 0 -2.793426 -2.997853 0.062298 11 1 0 -3.501696 -1.989868 1.320008 12 1 0 -3.755635 -1.561238 -1.737577 13 6 0 -5.995164 -0.197166 -1.637221 14 1 0 -5.582250 -0.489839 -2.604641 15 1 0 -7.050833 -0.486677 -1.595536 16 1 0 -5.984342 0.897245 -1.588495 17 6 0 -5.756237 -0.420664 0.874881 18 1 0 -5.639197 0.653989 1.048814 19 1 0 -6.830464 -0.623371 0.936625 20 1 0 -5.251672 -0.936879 1.691158 21 6 0 -2.089371 0.359724 2.357147 22 1 0 -1.195372 -0.040156 2.848337 23 1 0 -2.239632 1.377525 2.714734 24 1 0 -2.932721 -0.236942 2.721092 25 6 0 -2.005353 2.791905 0.366191 26 1 0 -2.959210 3.190794 -0.005281 27 1 0 -2.009694 2.957102 1.446319 28 6 0 -0.873825 3.610647 -0.289111 29 1 0 -0.965763 3.534745 -1.378077 30 1 0 -1.032949 4.666573 -0.034849 31 6 0 1.370733 2.704575 -0.786267 32 1 0 1.007781 2.627319 -1.812670 33 6 0 0.517117 3.194965 0.125808 34 6 0 0.840310 3.388787 1.580536 35 1 0 0.211331 2.754768 2.214916 36 1 0 1.878889 3.161870 1.819752 37 1 0 0.646852 4.424607 1.880765 38 6 0 2.771699 2.211866 -0.587014 39 1 0 3.133707 2.418676 0.423323 40 7 0 -5.815384 -3.868413 -0.683588 41 1 0 -5.282939 -4.491618 -1.291706 42 1 0 -5.822125 -4.250734 0.262074 43 1 0 -6.773270 -3.803818 -1.027145 44 1 0 -5.356741 -2.886195 -0.678779 45 1 0 3.438008 2.747825 -1.273747 46 6 0 2.875096 0.697689 -0.855607 47 1 0 2.178394 0.177664 -0.190694 48 1 0 2.536373 0.503324 -1.883068 49 6 0 4.259872 0.126244 -0.685139 50 6 0 5.298787 0.627507 -1.647787 51 1 0 5.588505 1.658127 -1.416327 52 1 0 6.205991 0.023421 -1.652799 53 1 0 4.899190 0.633943 -2.667102 54 6 0 4.487683 -0.774831 0.284326 55 1 0 3.652135 -1.075469 0.913326 56 6 0 5.776544 -1.438396 0.604399 57 1 0 6.009174 -1.372501 1.667786 58 1 0 6.619148 -1.050501 0.036705 59 17 0 5.702912 -3.220884 0.250250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628753 0.0883324 0.0722157 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5100329600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000085 0.000058 -0.000018 Rot= 1.000000 -0.000031 -0.000000 -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) = -1298.96089871 A.U. after 9 cycles NFock= 9 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 0.12274714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382040 0.000044380 -0.000056563 2 6 -0.000027879 -0.000277194 0.000080248 3 6 0.000102521 0.000332600 -0.000330634 4 6 -0.000034158 -0.000010893 0.000036031 5 6 -0.000033378 -0.000004024 0.000027514 6 6 0.000290334 -0.000103913 -0.000063692 7 1 -0.000040231 0.000018964 0.000179664 8 1 -0.000008917 0.000014130 0.000008439 9 1 -0.000013142 -0.000000333 0.000002933 10 1 -0.000012629 0.000006301 0.000000013 11 1 0.000007106 -0.000016454 -0.000027275 12 1 -0.000070444 0.000015778 0.000075516 13 6 0.000333483 0.000346016 0.000079699 14 1 0.000003853 0.000004615 -0.000002848 15 1 -0.000277650 -0.000164296 0.000042819 16 1 0.000048344 -0.000195749 -0.000026479 17 6 0.000290884 -0.000076646 -0.000100699 18 1 0.000011590 0.000166967 0.000045064 19 1 -0.000243727 -0.000053668 -0.000073191 20 1 0.000056032 -0.000029720 0.000081545 21 6 0.000284689 0.000058346 -0.000313436 22 1 0.000240297 -0.000074652 0.000135481 23 1 -0.000032485 0.000263945 0.000030989 24 1 -0.000493158 -0.000312150 0.000174521 25 6 -0.000006856 0.000000873 -0.000016018 26 1 -0.000001050 0.000014315 0.000003205 27 1 0.000001366 -0.000004987 0.000002438 28 6 0.000017229 0.000005053 0.000032046 29 1 0.000002797 -0.000003365 0.000005456 30 1 0.000011753 -0.000010931 -0.000000231 31 6 -0.000069627 0.000015350 -0.000082627 32 1 0.000064489 0.000002827 0.000191757 33 6 -0.000005335 -0.000013903 -0.000126601 34 6 0.000154079 0.000042537 -0.000183893 35 1 -0.000073613 -0.000146242 0.000051710 36 1 -0.000037178 0.000018982 0.000024725 37 1 -0.000018020 0.000143363 0.000107440 38 6 -0.000011638 -0.000024834 -0.000020768 39 1 -0.000008369 0.000002614 -0.000008528 40 7 0.000522105 0.000187892 -0.000224388 41 1 -0.000222941 0.000175237 0.000231772 42 1 -0.000000391 -0.000017409 -0.000004112 43 1 -0.000248587 -0.000101935 -0.000068246 44 1 -0.000030494 -0.000220851 0.000059524 45 1 0.000003949 -0.000004238 0.000002293 46 6 -0.000002274 0.000001507 0.000004450 47 1 -0.000005458 -0.000002560 0.000016328 48 1 -0.000000767 0.000002011 -0.000000334 49 6 -0.000024154 0.000047354 -0.000052884 50 6 0.000002914 0.000022323 0.000030097 51 1 -0.000020247 0.000047030 -0.000002712 52 1 0.000036554 -0.000017688 0.000009476 53 1 -0.000028353 -0.000023950 -0.000012054 54 6 -0.000004349 -0.000048058 0.000012878 55 1 -0.000014646 -0.000020526 0.000018089 56 6 -0.000003581 -0.000002768 -0.000021164 57 1 0.000009163 0.000001175 0.000012004 58 1 0.000005863 0.000005066 -0.000004593 59 17 0.000006372 -0.000023615 0.000007806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522105 RMS 0.000124741 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 = 0.13957 NET REACTION COORDINATE UP TO THIS POINT = 29.09297 # 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 -5.212870 -0.759814 -0.483167 2 6 0 -1.916817 1.334505 0.036452 3 6 0 -1.948143 0.277202 0.862103 4 6 0 -1.784922 -1.117205 0.307497 5 6 0 -3.080581 -1.965916 0.310072 6 6 0 -4.074933 -1.463475 -0.697338 7 1 0 -1.775346 1.125735 -1.025010 8 1 0 -1.399618 -1.069133 -0.716045 9 1 0 -1.037060 -1.660627 0.897654 10 1 0 -2.792411 -2.997067 0.061920 11 1 0 -3.500918 -1.989611 1.319693 12 1 0 -3.755433 -1.560539 -1.737766 13 6 0 -5.995466 -0.198147 -1.637195 14 1 0 -5.581647 -0.489493 -2.604621 15 1 0 -7.051102 -0.490794 -1.596074 16 1 0 -5.986392 0.895823 -1.587887 17 6 0 -5.756920 -0.422532 0.874473 18 1 0 -5.642172 0.652696 1.048860 19 1 0 -6.831532 -0.627186 0.934811 20 1 0 -5.251954 -0.938055 1.691206 21 6 0 -2.088291 0.359463 2.357162 22 1 0 -1.196705 -0.045416 2.850055 23 1 0 -2.233997 1.378421 2.714940 24 1 0 -2.937218 -0.233268 2.719576 25 6 0 -2.004114 2.792902 0.367921 26 1 0 -2.958882 3.192394 -0.000464 27 1 0 -2.004811 2.957877 1.448097 28 6 0 -0.874084 3.611220 -0.290442 29 1 0 -0.967195 3.533152 -1.379144 30 1 0 -1.033442 4.667468 -0.037853 31 6 0 1.371085 2.706186 -0.787248 32 1 0 1.008512 2.627611 -1.813170 33 6 0 0.517298 3.197408 0.124025 34 6 0 0.839617 3.389708 1.579393 35 1 0 0.233153 2.730140 2.210084 36 1 0 1.885097 3.193008 1.813665 37 1 0 0.615577 4.416182 1.890293 38 6 0 2.771476 2.212476 -0.586805 39 1 0 3.133038 2.420066 0.423536 40 7 0 -5.813079 -3.868709 -0.683687 41 1 0 -5.282227 -4.491837 -1.292265 42 1 0 -5.817273 -4.251228 0.262083 43 1 0 -6.772640 -3.806258 -1.024820 44 1 0 -5.355259 -2.887021 -0.679312 45 1 0 3.438805 2.746606 -1.273984 46 6 0 2.873501 0.697834 -0.853272 47 1 0 2.177467 0.178965 -0.186724 48 1 0 2.533395 0.502329 -1.880082 49 6 0 4.258364 0.126289 -0.684175 50 6 0 5.297201 0.630698 -1.645378 51 1 0 5.592233 1.658181 -1.405960 52 1 0 6.201681 0.022180 -1.657618 53 1 0 4.894876 0.647369 -2.663643 54 6 0 4.486792 -0.777126 0.283138 55 1 0 3.651749 -1.079815 0.911899 56 6 0 5.776545 -1.439810 0.601648 57 1 0 6.011547 -1.371952 1.664419 58 1 0 6.617789 -1.052498 0.031484 59 17 0 5.702816 -3.222854 0.250878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2627477 0.0883554 0.0722160 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5247558467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000023 0.000004 0.000017 Rot= 1.000000 -0.000045 -0.000001 -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) = -1298.96090067 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12104780D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242290 -0.000018536 0.000045913 2 6 0.000036451 0.000318178 -0.000131392 3 6 -0.000067149 -0.000334689 0.000317945 4 6 0.000024372 0.000005147 -0.000025098 5 6 0.000018468 0.000020193 -0.000032569 6 6 -0.000156756 0.000099787 0.000027795 7 1 0.000028196 -0.000013934 -0.000171733 8 1 0.000003764 -0.000012929 -0.000012697 9 1 0.000012564 -0.000006933 0.000001406 10 1 0.000012726 -0.000016837 -0.000000854 11 1 -0.000014003 0.000007226 0.000031221 12 1 0.000043190 -0.000008838 -0.000037508 13 6 -0.000188594 -0.000151943 -0.000044188 14 1 0.000003942 -0.000011087 -0.000013759 15 1 0.000156298 0.000091159 -0.000023665 16 1 -0.000026046 0.000051601 0.000026035 17 6 -0.000173644 0.000022889 0.000039469 18 1 -0.000001968 -0.000087047 -0.000024185 19 1 0.000154217 0.000034100 0.000039866 20 1 -0.000029785 0.000010152 -0.000038161 21 6 -0.000266731 -0.000128589 0.000228060 22 1 -0.000142727 0.000025702 -0.000097317 23 1 0.000012994 -0.000085450 -0.000000508 24 1 0.000382082 0.000224930 -0.000104953 25 6 0.000012941 -0.000011346 0.000014579 26 1 -0.000017223 -0.000004377 -0.000008199 27 1 -0.000002396 0.000003052 0.000014177 28 6 -0.000013028 0.000010235 -0.000017585 29 1 -0.000008488 0.000003087 -0.000012150 30 1 -0.000010332 0.000006868 -0.000003282 31 6 0.000053690 -0.000007411 0.000069609 32 1 -0.000039474 0.000006383 -0.000117396 33 6 0.000033214 0.000007259 0.000119104 34 6 -0.000139135 -0.000009727 -0.000085204 35 1 -0.000086368 -0.000039013 0.000036533 36 1 0.000232185 -0.000063480 -0.000001224 37 1 -0.000039004 0.000086509 -0.000011250 38 6 0.000010137 0.000015000 0.000009544 39 1 -0.000000545 0.000003825 -0.000002434 40 7 -0.000422621 -0.000160165 0.000137013 41 1 0.000109574 -0.000077071 -0.000115503 42 1 0.000004083 0.000045739 -0.000085417 43 1 0.000265262 0.000024798 0.000087083 44 1 0.000027774 0.000140756 -0.000029921 45 1 -0.000011511 -0.000002758 -0.000000754 46 6 -0.000000519 0.000002887 0.000013997 47 1 0.000000402 0.000001753 -0.000001310 48 1 0.000004039 -0.000003526 -0.000000045 49 6 0.000001793 -0.000072333 0.000072390 50 6 0.000066545 0.000015242 -0.000022567 51 1 -0.000024155 -0.000065199 -0.000050150 52 1 -0.000086686 0.000088139 0.000008130 53 1 0.000039933 -0.000019530 0.000070150 54 6 -0.000011987 0.000055621 -0.000059524 55 1 0.000001424 0.000009019 -0.000007869 56 6 -0.000001489 0.000003959 -0.000029325 57 1 -0.000005213 0.000002449 0.000010098 58 1 -0.000007585 -0.000000323 0.000004539 59 17 0.000000613 -0.000030573 -0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422621 RMS 0.000094761 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 = 0.13827 NET REACTION COORDINATE UP TO THIS POINT = 29.23124 # 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 -5.212515 -0.759981 -0.483261 2 6 0 -1.915065 1.334398 0.036836 3 6 0 -1.948904 0.276759 0.863270 4 6 0 -1.785059 -1.117530 0.308540 5 6 0 -3.080797 -1.966080 0.310718 6 6 0 -4.074718 -1.463498 -0.697137 7 1 0 -1.771630 1.125516 -1.024871 8 1 0 -1.399541 -1.069400 -0.714953 9 1 0 -1.037250 -1.661033 0.898776 10 1 0 -2.792644 -2.997403 0.062942 11 1 0 -3.501591 -1.989326 1.320277 12 1 0 -3.754161 -1.560401 -1.737438 13 6 0 -5.995094 -0.198648 -1.637818 14 1 0 -5.580096 -0.488958 -2.605115 15 1 0 -7.050183 -0.491430 -1.597909 16 1 0 -5.987199 0.895486 -1.587464 17 6 0 -5.757156 -0.422858 0.874318 18 1 0 -5.637030 0.651242 1.050700 19 1 0 -6.832294 -0.622354 0.933752 20 1 0 -5.255452 -0.942318 1.690482 21 6 0 -2.089919 0.359726 2.358214 22 1 0 -1.200649 -0.050071 2.850146 23 1 0 -2.229973 1.379134 2.716422 24 1 0 -2.940080 -0.228461 2.720705 25 6 0 -2.003209 2.792696 0.368281 26 1 0 -2.958673 3.191325 0.000599 27 1 0 -2.003169 2.957772 1.448512 28 6 0 -0.874120 3.611428 -0.290904 29 1 0 -0.967604 3.532851 -1.379584 30 1 0 -1.033796 4.667713 -0.038672 31 6 0 1.371539 2.707491 -0.787612 32 1 0 1.009533 2.630488 -1.814199 33 6 0 0.517321 3.197818 0.123809 34 6 0 0.838437 3.387730 1.579659 35 1 0 0.243152 2.714697 2.207637 36 1 0 1.888140 3.206544 1.810860 37 1 0 0.597920 4.409177 1.896057 38 6 0 2.771860 2.213797 -0.586809 39 1 0 3.132984 2.421332 0.423656 40 7 0 -5.812583 -3.869386 -0.684212 41 1 0 -5.272709 -4.494840 -1.282965 42 1 0 -5.828707 -4.246627 0.263228 43 1 0 -6.766830 -3.808871 -1.038319 44 1 0 -5.355511 -2.886616 -0.679530 45 1 0 3.438859 2.748327 -1.273804 46 6 0 2.874548 0.699159 -0.853528 47 1 0 2.178200 0.180046 -0.187511 48 1 0 2.534996 0.503785 -1.880519 49 6 0 4.259418 0.127380 -0.683696 50 6 0 5.297312 0.630049 -1.646350 51 1 0 5.569499 1.668017 -1.428544 52 1 0 6.213579 0.040420 -1.637233 53 1 0 4.903873 0.615564 -2.667762 54 6 0 4.487168 -0.775922 0.283725 55 1 0 3.651511 -1.077718 0.912080 56 6 0 5.775932 -1.440276 0.603130 57 1 0 6.009143 -1.374343 1.666491 58 1 0 6.618456 -1.052850 0.034975 59 17 0 5.701750 -3.222961 0.249534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2626965 0.0883598 0.0722202 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.4953743574 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000026 -0.000031 0.000011 Rot= 1.000000 -0.000013 0.000012 -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) = -1298.96089912 A.U. after 10 cycles NFock= 10 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 0.12101688D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236812 0.000014960 -0.000066126 2 6 -0.000057983 -0.000391638 0.000186905 3 6 0.000091564 0.000396328 -0.000382094 4 6 -0.000025039 -0.000006002 0.000030321 5 6 -0.000005213 -0.000019046 0.000036609 6 6 0.000155316 -0.000075118 -0.000049414 7 1 -0.000030266 0.000013257 0.000192245 8 1 -0.000002201 0.000011467 0.000017317 9 1 -0.000014484 0.000006014 0.000002570 10 1 -0.000018898 0.000022648 0.000003050 11 1 0.000020820 -0.000010194 -0.000032241 12 1 -0.000045763 0.000011141 0.000058138 13 6 0.000213678 0.000144522 0.000045354 14 1 -0.000012233 0.000015252 0.000026827 15 1 -0.000142431 -0.000088064 0.000030212 16 1 0.000020532 -0.000056968 -0.000028950 17 6 0.000150425 -0.000017773 -0.000023180 18 1 0.000000585 0.000058419 0.000022508 19 1 -0.000114410 -0.000036204 -0.000041557 20 1 0.000017773 0.000006403 0.000023582 21 6 0.000303709 0.000182674 -0.000223312 22 1 0.000152928 -0.000015388 0.000108749 23 1 -0.000015972 0.000022072 -0.000005034 24 1 -0.000419999 -0.000238638 0.000112767 25 6 -0.000014490 0.000010965 0.000003454 26 1 0.000012595 0.000002964 0.000002351 27 1 -0.000004645 -0.000005354 -0.000020462 28 6 0.000014255 -0.000010043 -0.000009887 29 1 0.000013050 0.000000712 0.000017066 30 1 0.000005985 0.000003679 0.000004576 31 6 -0.000041599 0.000028393 -0.000075606 32 1 0.000030442 -0.000005435 0.000096337 33 6 -0.000030504 0.000007399 -0.000086962 34 6 0.000053519 -0.000022084 0.000167504 35 1 0.000115934 0.000146791 -0.000085629 36 1 -0.000251742 0.000022899 0.000002308 37 1 0.000093336 -0.000172785 -0.000043184 38 6 -0.000022226 -0.000004487 -0.000006548 39 1 0.000012929 -0.000000512 0.000026932 40 7 0.000428857 0.000199375 -0.000154933 41 1 -0.000090741 0.000053909 0.000092232 42 1 -0.000010840 -0.000064499 0.000110517 43 1 -0.000287168 -0.000036925 -0.000082919 44 1 -0.000022467 -0.000148869 0.000027293 45 1 0.000028934 0.000022239 -0.000019050 46 6 0.000004014 0.000000119 0.000006680 47 1 0.000000002 -0.000003392 -0.000001046 48 1 -0.000003065 -0.000000877 -0.000013148 49 6 -0.000011236 0.000059202 -0.000035047 50 6 -0.000090956 -0.000070702 0.000088536 51 1 0.000054105 0.000199036 0.000070549 52 1 0.000142295 -0.000128848 0.000008026 53 1 -0.000083299 -0.000001649 -0.000215570 54 6 0.000023754 -0.000064231 0.000071023 55 1 -0.000003343 -0.000003859 0.000016911 56 6 -0.000004838 0.000000410 0.000032427 57 1 -0.000012839 -0.000004110 -0.000047365 58 1 -0.000009256 -0.000017154 0.000012996 59 17 -0.000024379 0.000057602 -0.000005604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428857 RMS 0.000107401 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 = 0.13964 NET REACTION COORDINATE UP TO THIS POINT = 29.37088 # 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 -5.212060 -0.760037 -0.483073 2 6 0 -1.916840 1.333993 0.037114 3 6 0 -1.947776 0.277012 0.862947 4 6 0 -1.784184 -1.117449 0.308573 5 6 0 -3.079908 -1.966109 0.310669 6 6 0 -4.074001 -1.463512 -0.697037 7 1 0 -1.774698 1.124891 -1.024197 8 1 0 -1.398331 -1.069561 -0.714770 9 1 0 -1.036681 -1.660856 0.899217 10 1 0 -2.791676 -2.997299 0.062646 11 1 0 -3.500455 -1.989739 1.320201 12 1 0 -3.753862 -1.559941 -1.737366 13 6 0 -5.993928 -0.197310 -1.637100 14 1 0 -5.579689 -0.487859 -2.604561 15 1 0 -7.049615 -0.489545 -1.596796 16 1 0 -5.984668 0.896757 -1.586789 17 6 0 -5.756484 -0.423336 0.874664 18 1 0 -5.634663 0.650459 1.052478 19 1 0 -6.832295 -0.621139 0.932744 20 1 0 -5.256244 -0.944546 1.690688 21 6 0 -2.088691 0.359267 2.357921 22 1 0 -1.198992 -0.048785 2.851411 23 1 0 -2.231182 1.378300 2.716151 24 1 0 -2.940062 -0.230552 2.719275 25 6 0 -2.005156 2.792469 0.367894 26 1 0 -2.959576 3.191368 -0.002066 27 1 0 -2.007685 2.957822 1.447999 28 6 0 -0.874505 3.611043 -0.289225 29 1 0 -0.967220 3.534142 -1.378046 30 1 0 -1.033617 4.667144 -0.035668 31 6 0 1.370807 2.706676 -0.786726 32 1 0 1.008564 2.629893 -1.813065 33 6 0 0.516648 3.196143 0.125232 34 6 0 0.838766 3.386928 1.580767 35 1 0 0.221964 2.737984 2.211786 36 1 0 1.880819 3.176111 1.817537 37 1 0 0.628506 4.417021 1.888407 38 6 0 2.771602 2.213811 -0.586789 39 1 0 3.132823 2.420025 0.424004 40 7 0 -5.810650 -3.869686 -0.685778 41 1 0 -5.268594 -4.495950 -1.281253 42 1 0 -5.830147 -4.245953 0.262291 43 1 0 -6.764420 -3.811006 -1.043215 44 1 0 -5.354249 -2.887284 -0.680489 45 1 0 3.438152 2.750409 -1.272785 46 6 0 2.875367 0.699649 -0.856121 47 1 0 2.178272 0.179276 -0.191846 48 1 0 2.537128 0.505846 -1.883881 49 6 0 4.260075 0.127688 -0.685001 50 6 0 5.298147 0.627399 -1.648908 51 1 0 5.560216 1.670906 -1.442276 52 1 0 6.219872 0.045617 -1.628045 53 1 0 4.909461 0.596868 -2.672610 54 6 0 4.486931 -0.774043 0.284262 55 1 0 3.650751 -1.073951 0.912830 56 6 0 5.774696 -1.439502 0.605239 57 1 0 6.005984 -1.374845 1.668948 58 1 0 6.618620 -1.052366 0.039060 59 17 0 5.699838 -3.221667 0.249619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2627491 0.0883812 0.0722436 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5834751734 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000060 -0.000037 -0.000020 Rot= 1.000000 -0.000020 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) = -1298.96090016 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12334775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177358 -0.000004848 0.000069613 2 6 0.000061776 0.000444733 -0.000253626 3 6 -0.000078137 -0.000452625 0.000413655 4 6 0.000021715 -0.000012630 -0.000017926 5 6 -0.000003814 0.000011297 -0.000043765 6 6 -0.000090710 0.000079704 0.000015829 7 1 0.000020863 -0.000003212 -0.000176142 8 1 -0.000000846 -0.000006906 -0.000013549 9 1 0.000007940 -0.000002036 -0.000005158 10 1 0.000009196 -0.000003836 -0.000001689 11 1 -0.000023101 0.000005343 0.000025930 12 1 0.000029707 -0.000009899 -0.000017797 13 6 -0.000148366 -0.000037999 -0.000016905 14 1 0.000017678 -0.000012669 -0.000023030 15 1 0.000111016 0.000056307 -0.000015157 16 1 -0.000013433 -0.000031990 0.000019782 17 6 -0.000072540 -0.000008449 -0.000001584 18 1 -0.000010802 -0.000013972 -0.000013182 19 1 0.000065979 0.000004993 0.000020597 20 1 -0.000003200 0.000003105 -0.000014313 21 6 -0.000299300 -0.000224364 0.000181732 22 1 -0.000103701 -0.000001441 -0.000089054 23 1 -0.000007893 0.000061748 0.000013000 24 1 0.000375348 0.000196612 -0.000080721 25 6 0.000008820 -0.000007904 -0.000001877 26 1 -0.000007392 -0.000000466 -0.000002298 27 1 -0.000000887 0.000004480 0.000014826 28 6 -0.000013470 0.000006867 0.000022527 29 1 -0.000005993 -0.000000129 -0.000005247 30 1 -0.000002462 -0.000016483 -0.000003527 31 6 0.000004283 -0.000018549 0.000060112 32 1 -0.000008345 0.000004787 -0.000015131 33 6 0.000029047 -0.000025793 0.000043927 34 6 -0.000035492 0.000004979 -0.000274652 35 1 -0.000193991 -0.000192671 0.000126152 36 1 0.000287077 -0.000055686 0.000017352 37 1 -0.000069150 0.000271691 0.000073518 38 6 0.000021470 -0.000007828 0.000011866 39 1 -0.000017940 -0.000005371 -0.000037967 40 7 -0.000324919 -0.000160428 0.000108315 41 1 0.000051726 -0.000048266 -0.000076199 42 1 0.000020088 0.000045744 -0.000075088 43 1 0.000210922 0.000027074 0.000050536 44 1 0.000037162 0.000110499 -0.000015247 45 1 -0.000025001 -0.000023302 0.000017165 46 6 0.000007890 0.000010989 -0.000023013 47 1 0.000003475 0.000007490 -0.000005486 48 1 0.000008062 0.000002761 0.000017211 49 6 -0.000007379 -0.000006549 -0.000016014 50 6 0.000135355 0.000063825 -0.000138576 51 1 -0.000021042 -0.000217378 -0.000046653 52 1 -0.000180173 0.000115108 -0.000045696 53 1 0.000077677 0.000031332 0.000233793 54 6 0.000013342 0.000032831 -0.000011091 55 1 -0.000010661 -0.000008972 0.000006228 56 6 -0.000012068 0.000009277 -0.000014136 57 1 0.000005445 0.000001524 0.000040633 58 1 -0.000002054 0.000008452 -0.000005775 59 17 -0.000026152 -0.000000900 -0.000007028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452625 RMS 0.000105023 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 = 0.13721 NET REACTION COORDINATE UP TO THIS POINT = 29.50809 # 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 -5.211335 -0.760473 -0.482952 2 6 0 -1.915531 1.333827 0.035971 3 6 0 -1.949530 0.276361 0.862970 4 6 0 -1.784506 -1.118091 0.309000 5 6 0 -3.079889 -1.967226 0.310358 6 6 0 -4.073715 -1.464236 -0.697246 7 1 0 -1.771269 1.124686 -1.025566 8 1 0 -1.398213 -1.070146 -0.714205 9 1 0 -1.036914 -1.661013 0.900021 10 1 0 -2.791259 -2.998208 0.061883 11 1 0 -3.500967 -1.991408 1.319758 12 1 0 -3.753257 -1.560594 -1.737596 13 6 0 -5.993492 -0.198078 -1.637231 14 1 0 -5.579581 -0.489639 -2.604675 15 1 0 -7.049179 -0.488635 -1.596547 16 1 0 -5.983017 0.895969 -1.587372 17 6 0 -5.755975 -0.424005 0.874705 18 1 0 -5.639042 0.650736 1.050323 19 1 0 -6.830732 -0.626598 0.934714 20 1 0 -5.252241 -0.941482 1.690940 21 6 0 -2.090693 0.359977 2.357883 22 1 0 -1.197583 -0.041568 2.849724 23 1 0 -2.239168 1.378858 2.714792 24 1 0 -2.935381 -0.235134 2.721640 25 6 0 -2.005147 2.792101 0.366986 26 1 0 -2.959130 3.190435 -0.004793 27 1 0 -2.010233 2.957112 1.447148 28 6 0 -0.874094 3.611926 -0.287692 29 1 0 -0.966209 3.536791 -1.376701 30 1 0 -1.033777 4.667476 -0.032576 31 6 0 1.370170 2.705446 -0.785413 32 1 0 1.006513 2.627043 -1.811094 33 6 0 0.517151 3.196823 0.126519 34 6 0 0.840791 3.390853 1.580999 35 1 0 0.205650 2.760913 2.215206 36 1 0 1.877830 3.155801 1.821759 37 1 0 0.654590 4.429176 1.881060 38 6 0 2.771274 2.212992 -0.587016 39 1 0 3.133661 2.419715 0.423083 40 7 0 -5.810924 -3.870192 -0.686194 41 1 0 -5.276708 -4.493270 -1.292222 42 1 0 -5.819166 -4.251600 0.259743 43 1 0 -6.768141 -3.807444 -1.032000 44 1 0 -5.353290 -2.887703 -0.680861 45 1 0 3.436897 2.749466 -1.273837 46 6 0 2.874970 0.699047 -0.856350 47 1 0 2.177854 0.178685 -0.192121 48 1 0 2.536842 0.505267 -1.884103 49 6 0 4.259571 0.127293 -0.685188 50 6 0 5.298471 0.627494 -1.648197 51 1 0 5.578692 1.662215 -1.426118 52 1 0 6.210317 0.031085 -1.644481 53 1 0 4.902379 0.620667 -2.668368 54 6 0 4.486361 -0.774071 0.284371 55 1 0 3.650132 -1.074384 0.912741 56 6 0 5.774393 -1.438906 0.605310 57 1 0 6.005661 -1.374612 1.669236 58 1 0 6.618071 -1.050911 0.039177 59 17 0 5.699803 -3.221104 0.248940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2627004 0.0883867 0.0722419 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5476151707 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000043 0.000043 -0.000000 Rot= 1.000000 -0.000028 0.000002 -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) = -1298.96089771 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12236984D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162414 0.000009177 -0.000087090 2 6 -0.000105847 -0.000556226 0.000331716 3 6 0.000109038 0.000559311 -0.000525064 4 6 -0.000026686 0.000012183 0.000021463 5 6 0.000036018 -0.000004630 0.000046063 6 6 0.000076178 -0.000048481 -0.000051542 7 1 -0.000015251 0.000002479 0.000194525 8 1 0.000000880 0.000007868 0.000014283 9 1 -0.000009325 -0.000000302 0.000010564 10 1 -0.000009878 0.000001979 0.000004244 11 1 0.000025196 -0.000006572 -0.000015165 12 1 -0.000031839 0.000010876 0.000039028 13 6 0.000213066 0.000067390 0.000005422 14 1 -0.000032591 0.000020719 0.000050738 15 1 -0.000126025 -0.000077933 0.000021167 16 1 0.000002182 0.000002369 -0.000022937 17 6 0.000040460 0.000040811 0.000027374 18 1 -0.000004077 -0.000049680 0.000003101 19 1 0.000013612 -0.000009937 -0.000021822 20 1 -0.000020388 0.000023998 -0.000008858 21 6 0.000338438 0.000323222 -0.000222642 22 1 0.000147654 -0.000001844 0.000109783 23 1 0.000001094 -0.000114244 -0.000016861 24 1 -0.000454178 -0.000242430 0.000110214 25 6 -0.000023149 0.000004524 0.000000914 26 1 0.000000194 0.000007226 0.000001504 27 1 0.000004959 -0.000004578 -0.000011954 28 6 0.000016488 0.000005838 -0.000036515 29 1 0.000007289 0.000004328 0.000002593 30 1 -0.000000934 0.000037111 -0.000001180 31 6 0.000012353 -0.000007068 -0.000026806 32 1 -0.000010491 0.000003250 -0.000051464 33 6 -0.000022118 0.000028541 0.000025354 34 6 0.000004868 0.000026546 0.000491891 35 1 0.000375458 0.000327255 -0.000251082 36 1 -0.000418916 0.000142762 -0.000055571 37 1 0.000062428 -0.000512788 -0.000131111 38 6 -0.000045830 -0.000018604 -0.000004821 39 1 0.000025947 0.000002383 0.000057172 40 7 0.000319031 0.000230266 -0.000066018 41 1 -0.000017103 -0.000011110 0.000026405 42 1 -0.000029356 -0.000052816 0.000058435 43 1 -0.000236278 -0.000044067 -0.000041069 44 1 -0.000034668 -0.000118431 0.000017175 45 1 0.000043810 0.000033015 -0.000034493 46 6 -0.000013431 -0.000024280 0.000014722 47 1 -0.000002206 -0.000003532 0.000008164 48 1 -0.000006306 -0.000006332 -0.000008045 49 6 0.000002136 -0.000041739 0.000043801 50 6 -0.000152168 -0.000162843 0.000197670 51 1 0.000069531 0.000346363 0.000098247 52 1 0.000202011 -0.000153899 0.000044296 53 1 -0.000133537 -0.000001459 -0.000355383 54 6 -0.000018426 -0.000018174 0.000005129 55 1 0.000014012 0.000004734 -0.000007674 56 6 0.000016548 -0.000004227 0.000037351 57 1 -0.000012118 0.000002521 -0.000087737 58 1 -0.000021713 -0.000029077 0.000013232 59 17 0.000016369 0.000038261 0.000009167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559311 RMS 0.000141680 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 = 0.14046 NET REACTION COORDINATE UP TO THIS POINT = 29.64855 # 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 -5.211181 -0.760889 -0.483392 2 6 0 -1.916612 1.334600 0.036977 3 6 0 -1.947728 0.277706 0.862804 4 6 0 -1.783251 -1.116810 0.308809 5 6 0 -3.078544 -1.966095 0.310631 6 6 0 -4.072884 -1.463963 -0.697188 7 1 0 -1.773613 1.125579 -1.024317 8 1 0 -1.396967 -1.069035 -0.714391 9 1 0 -1.035747 -1.659722 0.899952 10 1 0 -2.789730 -2.997178 0.062583 11 1 0 -3.499262 -1.990041 1.320130 12 1 0 -3.752583 -1.560282 -1.737518 13 6 0 -5.993380 -0.198919 -1.637628 14 1 0 -5.579297 -0.489882 -2.604937 15 1 0 -7.049010 -0.491487 -1.597138 16 1 0 -5.984470 0.895212 -1.587869 17 6 0 -5.756167 -0.424562 0.874188 18 1 0 -5.641972 0.650397 1.048968 19 1 0 -6.830324 -0.629843 0.934402 20 1 0 -5.251274 -0.940125 1.690794 21 6 0 -2.089260 0.360110 2.357792 22 1 0 -1.196904 -0.041577 2.851645 23 1 0 -2.238721 1.378166 2.715440 24 1 0 -2.936592 -0.235222 2.719456 25 6 0 -2.005178 2.793046 0.367968 26 1 0 -2.959481 3.191993 -0.002309 27 1 0 -2.008070 2.958113 1.448133 28 6 0 -0.874410 3.612132 -0.288475 29 1 0 -0.966979 3.535835 -1.377364 30 1 0 -1.033779 4.668100 -0.034406 31 6 0 1.370206 2.706510 -0.786268 32 1 0 1.007115 2.628969 -1.812472 33 6 0 0.516887 3.197290 0.125853 34 6 0 0.840486 3.390966 1.580689 35 1 0 0.222347 2.746378 2.214269 36 1 0 1.882032 3.177967 1.817174 37 1 0 0.633625 4.422481 1.884941 38 6 0 2.770755 2.212722 -0.586804 39 1 0 3.132868 2.419434 0.423617 40 7 0 -5.808977 -3.870686 -0.686826 41 1 0 -5.280313 -4.491130 -1.300706 42 1 0 -5.808826 -4.257117 0.257447 43 1 0 -6.770168 -3.807191 -1.023247 44 1 0 -5.351966 -2.888526 -0.680765 45 1 0 3.437844 2.747601 -1.273742 46 6 0 2.872623 0.698262 -0.854642 47 1 0 2.176071 0.178991 -0.188922 48 1 0 2.533090 0.503665 -1.881843 49 6 0 4.257220 0.126303 -0.685029 50 6 0 5.296611 0.629940 -1.646061 51 1 0 5.593768 1.656911 -1.405294 52 1 0 6.200098 0.019593 -1.659074 53 1 0 4.894036 0.648730 -2.664602 54 6 0 4.485105 -0.776345 0.282937 55 1 0 3.649796 -1.078275 0.911627 56 6 0 5.774436 -1.439493 0.601899 57 1 0 6.008856 -1.372105 1.664714 58 1 0 6.616086 -1.052287 0.032359 59 17 0 5.700200 -3.222247 0.250155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2626460 0.0884117 0.0722508 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6256776917 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000005 0.000043 -0.000018 Rot= 1.000000 -0.000045 -0.000004 -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) = -1298.96089915 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12210474D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115834 -0.000006833 0.000067743 2 6 0.000102989 0.000507529 -0.000334748 3 6 -0.000091805 -0.000507664 0.000486499 4 6 0.000032863 -0.000011265 -0.000013223 5 6 -0.000025571 -0.000006887 -0.000053429 6 6 -0.000003699 0.000055760 0.000011393 7 1 -0.000000353 0.000006126 -0.000124771 8 1 -0.000003338 -0.000002883 -0.000003940 9 1 0.000002469 0.000003665 -0.000013818 10 1 -0.000009797 0.000031758 0.000001307 11 1 -0.000014428 0.000001486 0.000000229 12 1 0.000024208 -0.000008520 0.000005086 13 6 -0.000191983 -0.000024873 0.000041240 14 1 0.000048606 -0.000021360 -0.000069718 15 1 0.000130262 0.000067771 -0.000003454 16 1 -0.000010033 -0.000061248 0.000016112 17 6 0.000011317 -0.000058496 -0.000039696 18 1 0.000008028 0.000079371 0.000011734 19 1 -0.000056508 -0.000001284 -0.000000088 20 1 0.000022526 -0.000020454 0.000012245 21 6 -0.000296465 -0.000307769 0.000119947 22 1 -0.000082596 -0.000026819 -0.000086405 23 1 -0.000007735 0.000179212 0.000031390 24 1 0.000364857 0.000182043 -0.000078285 25 6 0.000012665 0.000011473 0.000005295 26 1 0.000001283 -0.000006818 0.000008286 27 1 -0.000001302 0.000002496 0.000004576 28 6 -0.000007554 0.000005713 0.000037923 29 1 -0.000003470 -0.000009447 0.000005794 30 1 -0.000002227 -0.000037983 -0.000006866 31 6 -0.000038221 0.000012983 -0.000009429 32 1 0.000036484 -0.000002705 0.000118669 33 6 0.000021459 -0.000016154 -0.000048395 34 6 0.000025107 0.000022034 -0.000470012 35 1 -0.000318249 -0.000344771 0.000213773 36 1 0.000360332 -0.000088198 0.000044491 37 1 -0.000092246 0.000437535 0.000139337 38 6 0.000023356 -0.000000559 0.000008317 39 1 -0.000031249 -0.000000292 -0.000060002 40 7 -0.000303112 -0.000280010 -0.000015733 41 1 -0.000081557 0.000123738 0.000100382 42 1 0.000037771 0.000074641 -0.000150953 43 1 0.000293206 -0.000015876 0.000071262 44 1 0.000045019 0.000081401 -0.000015320 45 1 -0.000032002 -0.000029495 0.000023414 46 6 -0.000009128 0.000020568 0.000003018 47 1 0.000004736 0.000013096 -0.000004071 48 1 0.000007017 0.000004663 0.000021780 49 6 -0.000028890 0.000051777 -0.000041091 50 6 0.000152208 0.000170148 -0.000169243 51 1 -0.000093823 -0.000289371 -0.000114099 52 1 -0.000193549 0.000173936 -0.000013963 53 1 0.000134423 -0.000037162 0.000315518 54 6 0.000005443 -0.000029764 -0.000002912 55 1 -0.000017470 -0.000010932 0.000014078 56 6 -0.000015395 -0.000000837 -0.000068748 57 1 0.000014141 -0.000003348 0.000080960 58 1 0.000017879 0.000020821 -0.000013084 59 17 0.000007268 -0.000071664 0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507664 RMS 0.000131121 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 = 0.13612 NET REACTION COORDINATE UP TO THIS POINT = 29.78467 # 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 -5.211475 -0.761625 -0.483577 2 6 0 -1.914546 1.335556 0.037665 3 6 0 -1.948775 0.277562 0.863886 4 6 0 -1.783849 -1.116493 0.308956 5 6 0 -3.078888 -1.966089 0.310470 6 6 0 -4.072701 -1.463769 -0.697343 7 1 0 -1.771166 1.127005 -1.023933 8 1 0 -1.398120 -1.067717 -0.714398 9 1 0 -1.035703 -1.659467 0.899172 10 1 0 -2.789944 -2.996935 0.062116 11 1 0 -3.499949 -1.990269 1.319808 12 1 0 -3.751602 -1.559569 -1.737510 13 6 0 -5.993898 -0.200462 -1.638248 14 1 0 -5.577937 -0.490022 -2.605508 15 1 0 -7.048696 -0.494213 -1.599005 16 1 0 -5.986885 0.893550 -1.587557 17 6 0 -5.757522 -0.426069 0.873767 18 1 0 -5.642499 0.648966 1.049644 19 1 0 -6.832215 -0.630348 0.932783 20 1 0 -5.253566 -0.942907 1.690347 21 6 0 -2.090356 0.360425 2.358632 22 1 0 -1.200537 -0.048085 2.850841 23 1 0 -2.231881 1.380172 2.716399 24 1 0 -2.939737 -0.229044 2.720988 25 6 0 -2.002974 2.793735 0.369500 26 1 0 -2.958624 3.192251 0.002339 27 1 0 -2.002577 2.958620 1.449713 28 6 0 -0.874371 3.612791 -0.289974 29 1 0 -0.968146 3.534015 -1.378574 30 1 0 -1.034372 4.668957 -0.037789 31 6 0 1.370942 2.708261 -0.787050 32 1 0 1.008216 2.629420 -1.812793 33 6 0 0.517342 3.199875 0.124103 34 6 0 0.839138 3.390692 1.579684 35 1 0 0.241839 2.718805 2.208050 36 1 0 1.888413 3.206755 1.811387 37 1 0 0.601177 4.413303 1.896023 38 6 0 2.771172 2.214259 -0.586710 39 1 0 3.132770 2.422110 0.423445 40 7 0 -5.807724 -3.871558 -0.686103 41 1 0 -5.274584 -4.493189 -1.294151 42 1 0 -5.812119 -4.253753 0.259560 43 1 0 -6.766132 -3.810083 -1.028743 44 1 0 -5.351354 -2.888544 -0.681334 45 1 0 3.438268 2.748001 -1.274207 46 6 0 2.872898 0.699566 -0.852865 47 1 0 2.176667 0.180998 -0.186309 48 1 0 2.532744 0.504007 -1.879624 49 6 0 4.257572 0.127435 -0.683663 50 6 0 5.296371 0.631780 -1.644760 51 1 0 5.583272 1.662453 -1.412561 52 1 0 6.204778 0.030029 -1.649948 53 1 0 4.897300 0.637986 -2.663734 54 6 0 4.485166 -0.777186 0.282736 55 1 0 3.649597 -1.080030 0.910769 56 6 0 5.774323 -1.441059 0.601371 57 1 0 6.008729 -1.374343 1.664505 58 1 0 6.616159 -1.053772 0.031971 59 17 0 5.699755 -3.223958 0.249188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2625022 0.0884157 0.0722411 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5537662941 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000005 -0.000021 0.000033 Rot= 1.000000 -0.000021 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) = -1298.96089826 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11981525D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103287 0.000001554 -0.000081099 2 6 -0.000137168 -0.000522697 0.000387840 3 6 0.000133738 0.000540935 -0.000539744 4 6 -0.000041104 0.000009407 0.000015969 5 6 0.000050024 0.000028093 0.000049104 6 6 -0.000013706 0.000000885 -0.000047316 7 1 0.000013919 -0.000011933 0.000084763 8 1 0.000003808 -0.000000026 -0.000002036 9 1 -0.000000441 -0.000012242 0.000022514 10 1 0.000016258 -0.000046796 -0.000000852 11 1 0.000005057 -0.000005284 0.000022279 12 1 -0.000031663 0.000008917 0.000017587 13 6 0.000270357 0.000066249 -0.000060884 14 1 -0.000065897 0.000028663 0.000099230 15 1 -0.000169699 -0.000090159 0.000014131 16 1 0.000013415 0.000013435 -0.000014617 17 6 -0.000050132 0.000063233 0.000045934 18 1 -0.000005441 -0.000133372 -0.000016257 19 1 0.000136286 0.000010123 -0.000001979 20 1 -0.000047199 0.000038747 -0.000032212 21 6 0.000316804 0.000364461 -0.000089430 22 1 0.000107802 0.000017197 0.000100928 23 1 0.000001047 -0.000232028 -0.000035179 24 1 -0.000407595 -0.000197258 0.000111457 25 6 -0.000000129 -0.000016185 0.000007554 26 1 -0.000015553 0.000010955 -0.000018906 27 1 -0.000001050 -0.000004103 0.000005843 28 6 0.000005387 0.000004040 -0.000059120 29 1 0.000000507 0.000013178 -0.000014667 30 1 -0.000000643 0.000050126 0.000005603 31 6 0.000063456 0.000000952 0.000040220 32 1 -0.000057530 0.000012564 -0.000183827 33 6 -0.000011178 0.000027669 0.000101332 34 6 -0.000113917 -0.000055261 0.000514658 35 1 0.000326418 0.000428991 -0.000257121 36 1 -0.000343375 0.000053691 -0.000047055 37 1 0.000126623 -0.000487896 -0.000175099 38 6 -0.000029481 0.000004656 -0.000000291 39 1 0.000037805 0.000002713 0.000067249 40 7 0.000273479 0.000311079 0.000075839 41 1 0.000084657 -0.000138746 -0.000109470 42 1 -0.000053293 -0.000044800 0.000049594 43 1 -0.000254865 -0.000031071 -0.000037950 44 1 -0.000046504 -0.000096041 0.000018969 45 1 0.000040182 0.000040108 -0.000037094 46 6 -0.000001305 -0.000013254 0.000027125 47 1 -0.000001309 -0.000008190 0.000002343 48 1 0.000001258 -0.000004431 -0.000020159 49 6 0.000012941 -0.000091843 0.000089419 50 6 -0.000137088 -0.000188670 0.000201322 51 1 0.000083957 0.000343849 0.000088484 52 1 0.000179290 -0.000135169 0.000039897 53 1 -0.000131417 -0.000002880 -0.000360324 54 6 -0.000010596 0.000048264 -0.000027416 55 1 0.000016484 0.000017001 -0.000007627 56 6 0.000022277 -0.000002027 0.000044334 57 1 -0.000023382 0.000003042 -0.000095693 58 1 -0.000030607 -0.000030144 0.000030804 59 17 -0.000006683 0.000037729 -0.000008902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540935 RMS 0.000144390 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 = 0.13846 NET REACTION COORDINATE UP TO THIS POINT = 29.92313 # 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 -5.211020 -0.761603 -0.483653 2 6 0 -1.915526 1.334860 0.038206 3 6 0 -1.947210 0.277840 0.864078 4 6 0 -1.782796 -1.116570 0.309772 5 6 0 -3.078164 -1.965722 0.311195 6 6 0 -4.072091 -1.463629 -0.697123 7 1 0 -1.771730 1.125881 -1.023155 8 1 0 -1.396419 -1.068573 -0.713404 9 1 0 -1.035402 -1.659739 0.900838 10 1 0 -2.789188 -2.996899 0.063450 11 1 0 -3.499339 -1.989432 1.320557 12 1 0 -3.751060 -1.559333 -1.737304 13 6 0 -5.992990 -0.199478 -1.637997 14 1 0 -5.577607 -0.488654 -2.605219 15 1 0 -7.048237 -0.493778 -1.598826 16 1 0 -5.985836 0.894585 -1.586842 17 6 0 -5.756712 -0.426186 0.873890 18 1 0 -5.636233 0.647475 1.052118 19 1 0 -6.832006 -0.625296 0.931582 20 1 0 -5.256393 -0.947107 1.689924 21 6 0 -2.089770 0.360067 2.359063 22 1 0 -1.201317 -0.049594 2.853383 23 1 0 -2.231014 1.379032 2.717361 24 1 0 -2.942412 -0.228272 2.719563 25 6 0 -2.004471 2.793299 0.369068 26 1 0 -2.959528 3.191692 0.000109 27 1 0 -2.005821 2.958618 1.449235 28 6 0 -0.874775 3.612326 -0.289046 29 1 0 -0.968034 3.535027 -1.377828 30 1 0 -1.034127 4.668476 -0.035726 31 6 0 1.370679 2.708584 -0.786989 32 1 0 1.008516 2.632755 -1.813771 33 6 0 0.516572 3.197781 0.125234 34 6 0 0.838571 3.387834 1.580940 35 1 0 0.232135 2.728430 2.210930 36 1 0 1.884112 3.190962 1.814756 37 1 0 0.614557 4.413781 1.892148 38 6 0 2.771195 2.214919 -0.586871 39 1 0 3.132776 2.421834 0.423669 40 7 0 -5.806193 -3.871630 -0.688088 41 1 0 -5.266095 -4.495354 -1.288442 42 1 0 -5.821028 -4.251130 0.258662 43 1 0 -6.761631 -3.812848 -1.040854 44 1 0 -5.351024 -2.888573 -0.681720 45 1 0 3.438013 2.750155 -1.273651 46 6 0 2.873762 0.700371 -0.854574 47 1 0 2.177040 0.181081 -0.189092 48 1 0 2.534484 0.505692 -1.881811 49 6 0 4.258349 0.127910 -0.684452 50 6 0 5.296361 0.629105 -1.647678 51 1 0 5.564128 1.669752 -1.434600 52 1 0 6.215211 0.042873 -1.633136 53 1 0 4.905108 0.607599 -2.670434 54 6 0 4.485513 -0.774805 0.283675 55 1 0 3.649643 -1.075351 0.912303 56 6 0 5.773490 -1.440447 0.603405 57 1 0 6.006161 -1.375210 1.666753 58 1 0 6.616725 -1.053767 0.035933 59 17 0 5.697817 -3.222752 0.248896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2625618 0.0884337 0.0722656 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6356050115 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000041 -0.000041 -0.000021 Rot= 1.000000 -0.000018 0.000010 -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) = -1298.96090103 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12232926D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053927 0.000011001 0.000055826 2 6 0.000101692 0.000376799 -0.000312345 3 6 -0.000091804 -0.000410394 0.000406839 4 6 0.000032276 -0.000011781 -0.000006918 5 6 -0.000042353 -0.000032960 -0.000043749 6 6 0.000058474 0.000003959 0.000012409 7 1 -0.000027350 0.000014628 -0.000014857 8 1 -0.000004515 -0.000000868 0.000008659 9 1 -0.000004860 0.000009765 -0.000016831 10 1 -0.000029538 0.000060377 0.000004847 11 1 0.000005570 -0.000001236 -0.000029681 12 1 0.000019582 -0.000006360 0.000018745 13 6 -0.000219504 -0.000027416 0.000088822 14 1 0.000069824 -0.000027836 -0.000099706 15 1 0.000158452 0.000078656 0.000000685 16 1 -0.000015420 -0.000049329 0.000008227 17 6 0.000060338 -0.000062538 -0.000043087 18 1 0.000000144 0.000123330 0.000019304 19 1 -0.000120784 -0.000023159 -0.000007881 20 1 0.000043897 -0.000021968 0.000028067 21 6 -0.000251596 -0.000315834 0.000052273 22 1 -0.000081178 -0.000002698 -0.000078128 23 1 -0.000010380 0.000199905 0.000036721 24 1 0.000325587 0.000149268 -0.000092159 25 6 -0.000003247 0.000012042 0.000004052 26 1 0.000007871 -0.000007959 0.000007506 27 1 -0.000009216 0.000000142 -0.000009199 28 6 0.000001990 -0.000001974 0.000039220 29 1 0.000005417 -0.000006593 0.000018517 30 1 0.000000000 -0.000039584 -0.000000625 31 6 -0.000058725 0.000014216 -0.000065128 32 1 0.000060550 -0.000010429 0.000198073 33 6 0.000015966 -0.000023504 -0.000079558 34 6 0.000073550 0.000026194 -0.000381287 35 1 -0.000250270 -0.000277896 0.000177625 36 1 0.000222013 -0.000068459 0.000036327 37 1 -0.000052449 0.000345088 0.000115883 38 6 0.000011307 -0.000002605 -0.000002857 39 1 -0.000026573 -0.000004283 -0.000039231 40 7 -0.000195774 -0.000213833 -0.000094283 41 1 -0.000061687 0.000088042 0.000068391 42 1 0.000048565 0.000014825 0.000007636 43 1 0.000163785 0.000023156 0.000018670 44 1 0.000045872 0.000061662 -0.000012378 45 1 -0.000018821 -0.000020642 0.000015876 46 6 0.000012185 0.000022405 -0.000018281 47 1 -0.000005363 0.000000892 -0.000000949 48 1 0.000000244 0.000001241 0.000004240 49 6 -0.000017179 0.000076862 -0.000061913 50 6 0.000091873 0.000074645 -0.000099307 51 1 -0.000014732 -0.000131795 -0.000027680 52 1 -0.000091390 0.000036928 -0.000029482 53 1 0.000042812 0.000012168 0.000137044 54 6 0.000020932 -0.000044641 0.000044465 55 1 -0.000022483 -0.000013275 0.000021644 56 6 -0.000022265 0.000010238 -0.000027144 57 1 0.000010306 0.000000268 0.000061888 58 1 0.000015546 0.000017449 -0.000014287 59 17 -0.000031090 -0.000004302 -0.000009549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410394 RMS 0.000104808 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 = 0.13188 NET REACTION COORDINATE UP TO THIS POINT = 30.05501 # 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 -5.210353 -0.761949 -0.483062 2 6 0 -1.915522 1.334768 0.037140 3 6 0 -1.949065 0.277231 0.863806 4 6 0 -1.783187 -1.117053 0.309687 5 6 0 -3.078016 -1.967056 0.310608 6 6 0 -4.071730 -1.464431 -0.697067 7 1 0 -1.771930 1.125667 -1.024126 8 1 0 -1.396651 -1.068702 -0.713365 9 1 0 -1.035392 -1.659542 0.900785 10 1 0 -2.788844 -2.997685 0.061873 11 1 0 -3.499130 -1.991806 1.319849 12 1 0 -3.750479 -1.559592 -1.737233 13 6 0 -5.992007 -0.199293 -1.637483 14 1 0 -5.576705 -0.489516 -2.604942 15 1 0 -7.047326 -0.490676 -1.597969 16 1 0 -5.982582 0.894719 -1.586698 17 6 0 -5.756372 -0.426935 0.874447 18 1 0 -5.639021 0.647698 1.051812 19 1 0 -6.831630 -0.628967 0.932538 20 1 0 -5.253887 -0.945880 1.690670 21 6 0 -2.090727 0.360560 2.358412 22 1 0 -1.198885 -0.043101 2.850746 23 1 0 -2.237085 1.379838 2.715669 24 1 0 -2.937020 -0.232900 2.721074 25 6 0 -2.005389 2.793040 0.368108 26 1 0 -2.959460 3.191190 -0.003592 27 1 0 -2.010421 2.958140 1.448233 28 6 0 -0.874495 3.612919 -0.286852 29 1 0 -0.966794 3.537671 -1.375802 30 1 0 -1.034262 4.668431 -0.031738 31 6 0 1.369929 2.706947 -0.784957 32 1 0 1.006304 2.628190 -1.810252 33 6 0 0.516869 3.198100 0.126982 34 6 0 0.840429 3.391143 1.581669 35 1 0 0.208294 2.757291 2.214991 36 1 0 1.878165 3.159724 1.821778 37 1 0 0.650310 4.428005 1.883914 38 6 0 2.770936 2.214291 -0.586560 39 1 0 3.133134 2.420509 0.423741 40 7 0 -5.805730 -3.872585 -0.689063 41 1 0 -5.268958 -4.494951 -1.293107 42 1 0 -5.815449 -4.253441 0.257218 43 1 0 -6.762150 -3.811701 -1.037361 44 1 0 -5.349617 -2.889452 -0.683033 45 1 0 3.436735 2.751008 -1.273070 46 6 0 2.874348 0.700375 -0.856492 47 1 0 2.176952 0.179933 -0.192561 48 1 0 2.536222 0.507084 -1.884381 49 6 0 4.258758 0.127968 -0.685331 50 6 0 5.297547 0.627119 -1.648908 51 1 0 5.570248 1.665610 -1.434200 52 1 0 6.213373 0.036554 -1.637476 53 1 0 4.904593 0.609483 -2.670499 54 6 0 4.485057 -0.773780 0.284132 55 1 0 3.648664 -1.073396 0.912632 56 6 0 5.772603 -1.439607 0.605056 57 1 0 6.003715 -1.375721 1.669021 58 1 0 6.616694 -1.052146 0.039188 59 17 0 5.697047 -3.221672 0.248282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2625318 0.0884417 0.0722692 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6145502614 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000070 0.000002 -0.000013 Rot= 1.000000 -0.000022 0.000006 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089877 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12263691D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023081 -0.000021176 -0.000069725 2 6 -0.000155686 -0.000415109 0.000382245 3 6 0.000132327 0.000465737 -0.000498723 4 6 -0.000044943 0.000003521 0.000013227 5 6 0.000075107 0.000052328 0.000044978 6 6 -0.000105235 0.000057998 -0.000049531 7 1 0.000052214 -0.000017197 -0.000044671 8 1 0.000004276 0.000004374 -0.000013339 9 1 0.000003995 -0.000011252 0.000021438 10 1 0.000040786 -0.000075912 -0.000005693 11 1 -0.000019510 0.000000221 0.000052993 12 1 -0.000028464 0.000007023 0.000005543 13 6 0.000358681 0.000087486 -0.000119379 14 1 -0.000101574 0.000040462 0.000153396 15 1 -0.000226206 -0.000126139 0.000008077 16 1 0.000011927 0.000009962 -0.000012468 17 6 -0.000087274 0.000088670 0.000059507 18 1 -0.000016415 -0.000186362 -0.000033404 19 1 0.000206931 0.000016366 0.000009070 20 1 -0.000068690 0.000048894 -0.000055619 21 6 0.000317118 0.000443192 -0.000074147 22 1 0.000162282 -0.000018385 0.000118386 23 1 -0.000009574 -0.000248823 -0.000050976 24 1 -0.000466048 -0.000228814 0.000161662 25 6 -0.000005551 -0.000016799 -0.000003963 26 1 -0.000004708 0.000011266 -0.000004011 27 1 0.000016678 0.000000641 0.000005344 28 6 -0.000005643 0.000006967 -0.000043265 29 1 -0.000005065 0.000009949 -0.000021527 30 1 -0.000001386 0.000053419 -0.000004409 31 6 0.000079740 -0.000038727 0.000127185 32 1 -0.000084507 0.000017228 -0.000275400 33 6 -0.000010989 0.000022532 0.000146955 34 6 -0.000129736 -0.000019143 0.000473515 35 1 0.000333038 0.000343203 -0.000247922 36 1 -0.000237491 0.000112728 -0.000055153 37 1 0.000038961 -0.000453621 -0.000139472 38 6 -0.000018104 -0.000018006 0.000016826 39 1 0.000026288 -0.000001333 0.000034280 40 7 0.000258114 0.000296055 0.000171874 41 1 0.000093727 -0.000151323 -0.000123074 42 1 -0.000066785 -0.000014224 -0.000040985 43 1 -0.000245571 -0.000041722 -0.000025670 44 1 -0.000041412 -0.000087001 0.000017791 45 1 0.000022567 0.000017417 -0.000018797 46 6 -0.000013668 -0.000027866 0.000003506 47 1 0.000013650 0.000009080 -0.000003651 48 1 0.000007340 -0.000000921 0.000013497 49 6 0.000007658 -0.000110504 0.000076493 50 6 -0.000070057 -0.000146363 0.000104311 51 1 0.000052911 0.000193905 0.000061692 52 1 0.000071007 -0.000042413 0.000015721 53 1 -0.000071316 0.000014182 -0.000189351 54 6 -0.000018254 0.000074175 -0.000050866 55 1 0.000015535 -0.000000335 -0.000015221 56 6 0.000016696 -0.000001692 0.000043176 57 1 -0.000010685 0.000000997 -0.000074567 58 1 -0.000028534 -0.000025358 0.000017578 59 17 0.000002611 0.000036539 0.000004714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498723 RMS 0.000138447 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 = 0.14034 NET REACTION COORDINATE UP TO THIS POINT = 30.19535 # 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 -5.209851 -0.762688 -0.483900 2 6 0 -1.915082 1.335417 0.037971 3 6 0 -1.947418 0.278141 0.863880 4 6 0 -1.781815 -1.116128 0.309624 5 6 0 -3.076564 -1.966216 0.310628 6 6 0 -4.070746 -1.464354 -0.697498 7 1 0 -1.770392 1.126720 -1.023427 8 1 0 -1.395212 -1.067798 -0.713442 9 1 0 -1.034151 -1.658743 0.900837 10 1 0 -2.786868 -2.997067 0.062412 11 1 0 -3.497875 -1.990692 1.319917 12 1 0 -3.749660 -1.559685 -1.737704 13 6 0 -5.992013 -0.200793 -1.638282 14 1 0 -5.576960 -0.490466 -2.605483 15 1 0 -7.047294 -0.494641 -1.598781 16 1 0 -5.984479 0.893321 -1.587566 17 6 0 -5.756014 -0.427891 0.873564 18 1 0 -5.641283 0.646770 1.049817 19 1 0 -6.830271 -0.632586 0.932637 20 1 0 -5.252156 -0.944822 1.689940 21 6 0 -2.090391 0.360440 2.358816 22 1 0 -1.199199 -0.043297 2.853035 23 1 0 -2.238020 1.378795 2.716436 24 1 0 -2.938862 -0.233166 2.719910 25 6 0 -2.004825 2.793692 0.369265 26 1 0 -2.959616 3.191853 -0.000532 27 1 0 -2.007487 2.958575 1.449453 28 6 0 -0.874970 3.613672 -0.287380 29 1 0 -0.967880 3.537508 -1.376250 30 1 0 -1.034809 4.669456 -0.033027 31 6 0 1.369476 2.707938 -0.785670 32 1 0 1.006031 2.630218 -1.811774 33 6 0 0.516544 3.199208 0.126500 34 6 0 0.840340 3.392742 1.581250 35 1 0 0.221635 2.747795 2.214556 36 1 0 1.882093 3.179130 1.817676 37 1 0 0.633722 4.424507 1.886031 38 6 0 2.770046 2.214105 -0.586595 39 1 0 3.132555 2.421232 0.423517 40 7 0 -5.803993 -3.873027 -0.689322 41 1 0 -5.273235 -4.492594 -1.302170 42 1 0 -5.805018 -4.259254 0.254838 43 1 0 -6.764460 -3.810968 -1.027597 44 1 0 -5.348334 -2.890082 -0.682643 45 1 0 3.436654 2.748831 -1.273984 46 6 0 2.871853 0.699620 -0.854115 47 1 0 2.175347 0.180561 -0.188237 48 1 0 2.532138 0.504893 -1.881199 49 6 0 4.256367 0.127280 -0.684621 50 6 0 5.295385 0.630662 -1.646003 51 1 0 5.584348 1.661069 -1.412685 52 1 0 6.203025 0.027153 -1.651959 53 1 0 4.895818 0.638610 -2.665336 54 6 0 4.483810 -0.776154 0.282773 55 1 0 3.648207 -1.078074 0.911126 56 6 0 5.772598 -1.440462 0.601723 57 1 0 6.006588 -1.374091 1.664788 58 1 0 6.614793 -1.053435 0.032816 59 17 0 5.697348 -3.223055 0.248820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2624313 0.0884718 0.0722773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6709409591 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000001 0.000065 -0.000002 Rot= 1.000000 -0.000066 0.000000 -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) = -1298.96090299 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12185506D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000114 0.000017991 0.000026302 2 6 0.000063770 0.000169470 -0.000188756 3 6 -0.000045193 -0.000201287 0.000213032 4 6 0.000019156 -0.000003341 -0.000005834 5 6 -0.000032149 -0.000029832 -0.000033171 6 6 0.000079597 -0.000005808 -0.000010199 7 1 -0.000034730 0.000013656 0.000059976 8 1 -0.000001657 -0.000001664 0.000005207 9 1 -0.000000646 0.000001376 -0.000005131 10 1 -0.000030204 0.000056370 0.000007040 11 1 0.000013408 -0.000003092 -0.000024997 12 1 0.000016291 -0.000002278 0.000020731 13 6 -0.000175137 0.000007831 0.000105764 14 1 0.000072211 -0.000029015 -0.000107589 15 1 0.000115744 0.000057168 0.000007439 16 1 -0.000009663 -0.000070303 0.000006905 17 6 0.000052532 -0.000038241 -0.000028300 18 1 0.000006465 0.000084168 0.000021010 19 1 -0.000092350 -0.000014999 -0.000014707 20 1 0.000028713 -0.000015704 0.000023513 21 6 -0.000173500 -0.000235471 0.000005646 22 1 -0.000058905 0.000000220 -0.000055066 23 1 0.000001502 0.000156486 0.000039820 24 1 0.000223353 0.000103467 -0.000067754 25 6 0.000000889 0.000006095 0.000003225 26 1 -0.000012786 0.000001694 -0.000002011 27 1 -0.000006410 -0.000000605 0.000008083 28 6 0.000012346 0.000006914 0.000018782 29 1 0.000001107 -0.000004835 0.000004791 30 1 -0.000001569 -0.000014885 -0.000002411 31 6 -0.000038656 0.000014733 -0.000066885 32 1 0.000045786 -0.000004722 0.000138222 33 6 0.000015083 -0.000007516 -0.000039962 34 6 0.000039204 0.000011348 -0.000244866 35 1 -0.000157523 -0.000187518 0.000118267 36 1 0.000157376 -0.000041031 0.000019399 37 1 -0.000050745 0.000225747 0.000069537 38 6 -0.000005967 -0.000001980 -0.000006937 39 1 -0.000012996 0.000000578 -0.000012071 40 7 -0.000176071 -0.000125142 -0.000109036 41 1 -0.000055644 0.000076474 0.000076932 42 1 0.000038379 0.000016273 -0.000015393 43 1 0.000165330 -0.000009745 0.000036569 44 1 0.000023017 0.000027194 0.000002032 45 1 -0.000001713 -0.000004539 -0.000000080 46 6 0.000003257 0.000010200 0.000004409 47 1 -0.000008978 -0.000000018 0.000005747 48 1 -0.000001244 -0.000000177 0.000000320 49 6 -0.000006715 0.000013291 -0.000003671 50 6 0.000013092 -0.000003834 0.000004707 51 1 -0.000005720 0.000036403 -0.000006733 52 1 0.000001239 -0.000004143 0.000017251 53 1 -0.000006307 -0.000012664 -0.000021232 54 6 -0.000000024 -0.000023630 0.000005576 55 1 -0.000008466 0.000001597 0.000009327 56 6 -0.000001793 0.000004195 -0.000025926 57 1 0.000002333 0.000001579 0.000019116 58 1 0.000001311 0.000002076 -0.000002111 59 17 0.000001084 -0.000026573 -0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244866 RMS 0.000068419 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 = 0.13254 NET REACTION COORDINATE UP TO THIS POINT = 30.32789 # 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 -5.210089 -0.763158 -0.483885 2 6 0 -1.914708 1.336038 0.039091 3 6 0 -1.947920 0.278113 0.864919 4 6 0 -1.782122 -1.115825 0.309861 5 6 0 -3.076739 -1.966089 0.310627 6 6 0 -4.070320 -1.463996 -0.697398 7 1 0 -1.771942 1.127473 -1.022206 8 1 0 -1.395839 -1.066767 -0.713265 9 1 0 -1.034045 -1.658521 0.900437 10 1 0 -2.787304 -2.996647 0.062048 11 1 0 -3.497986 -1.990810 1.319788 12 1 0 -3.748408 -1.558656 -1.737398 13 6 0 -5.992197 -0.201835 -1.638647 14 1 0 -5.574872 -0.490135 -2.605948 15 1 0 -7.046668 -0.496500 -1.600479 16 1 0 -5.986131 0.892043 -1.587027 17 6 0 -5.757249 -0.428970 0.873381 18 1 0 -5.641852 0.645836 1.050779 19 1 0 -6.832213 -0.632813 0.930892 20 1 0 -5.254358 -0.947062 1.689894 21 6 0 -2.089980 0.360608 2.359453 22 1 0 -1.201299 -0.049707 2.852032 23 1 0 -2.229596 1.380571 2.717767 24 1 0 -2.940641 -0.227443 2.720846 25 6 0 -2.003501 2.794284 0.370720 26 1 0 -2.959247 3.192597 0.003418 27 1 0 -2.003151 2.959334 1.450949 28 6 0 -0.874931 3.613427 -0.288986 29 1 0 -0.968948 3.534786 -1.377588 30 1 0 -1.034862 4.669605 -0.036626 31 6 0 1.370883 2.710381 -0.786845 32 1 0 1.008524 2.632597 -1.812701 33 6 0 0.516864 3.200458 0.124783 34 6 0 0.838323 3.389520 1.580729 35 1 0 0.243974 2.713994 2.208177 36 1 0 1.888473 3.209343 1.811570 37 1 0 0.596359 4.410689 1.898994 38 6 0 2.771002 2.216006 -0.586440 39 1 0 3.132455 2.423250 0.423994 40 7 0 -5.802412 -3.873667 -0.689521 41 1 0 -5.267824 -4.494084 -1.297528 42 1 0 -5.806758 -4.256586 0.256004 43 1 0 -6.760649 -3.813423 -1.032772 44 1 0 -5.347554 -2.890054 -0.683475 45 1 0 3.438483 2.749832 -1.273612 46 6 0 2.872092 0.701232 -0.853041 47 1 0 2.175448 0.182833 -0.186695 48 1 0 2.531886 0.506137 -1.879923 49 6 0 4.256456 0.128192 -0.683870 50 6 0 5.295353 0.631345 -1.645424 51 1 0 5.578579 1.664381 -1.417104 52 1 0 6.205867 0.032321 -1.645792 53 1 0 4.898175 0.631843 -2.665682 54 6 0 4.483660 -0.776126 0.282833 55 1 0 3.648048 -1.077737 0.911331 56 6 0 5.772281 -1.441176 0.601248 57 1 0 6.006709 -1.374942 1.664303 58 1 0 6.614465 -1.054538 0.032034 59 17 0 5.696400 -3.223878 0.248395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623773 0.0884800 0.0722794 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6792131158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000039 -0.000047 0.000018 Rot= 1.000000 -0.000043 0.000006 -0.000030 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96089837 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11977680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030239 -0.000043987 -0.000064900 2 6 -0.000142151 -0.000228167 0.000324772 3 6 0.000103906 0.000302840 -0.000362443 4 6 -0.000039598 -0.000001371 0.000014477 5 6 0.000080834 0.000076842 0.000046568 6 6 -0.000161369 0.000091625 -0.000032823 7 1 0.000074460 -0.000026397 -0.000167524 8 1 0.000000892 0.000002272 -0.000007592 9 1 -0.000001971 -0.000004520 0.000013323 10 1 0.000054167 -0.000102105 -0.000010412 11 1 -0.000033001 -0.000000301 0.000063090 12 1 -0.000034691 0.000002795 0.000003993 13 6 0.000414289 0.000008079 -0.000193752 14 1 -0.000148972 0.000057353 0.000221190 15 1 -0.000225533 -0.000119118 0.000002553 16 1 0.000007387 0.000081489 -0.000011370 17 6 -0.000112809 0.000058891 0.000050384 18 1 -0.000010677 -0.000167470 -0.000034145 19 1 0.000211249 0.000021547 0.000019642 20 1 -0.000065465 0.000044265 -0.000056628 21 6 0.000339284 0.000474240 0.000008061 22 1 0.000149759 -0.000017173 0.000119816 23 1 -0.000021275 -0.000315843 -0.000075891 24 1 -0.000455903 -0.000211392 0.000161302 25 6 -0.000001228 -0.000009558 0.000006136 26 1 0.000019735 -0.000004144 -0.000000702 27 1 0.000005144 -0.000001243 -0.000019843 28 6 -0.000025962 -0.000002237 -0.000040790 29 1 0.000000411 0.000011606 -0.000004785 30 1 -0.000000308 0.000025629 0.000002532 31 6 0.000074144 -0.000016337 0.000138514 32 1 -0.000079293 0.000017172 -0.000236397 33 6 -0.000018253 0.000020146 0.000103207 34 6 -0.000135627 -0.000023800 0.000527754 35 1 0.000346807 0.000468180 -0.000310105 36 1 -0.000364748 0.000060252 -0.000038296 37 1 0.000155373 -0.000549926 -0.000172499 38 6 0.000006040 -0.000000679 0.000020705 39 1 0.000017317 -0.000001461 0.000007484 40 7 0.000291545 0.000223374 0.000234778 41 1 0.000084339 -0.000129906 -0.000126794 42 1 -0.000076822 -0.000006749 -0.000062845 43 1 -0.000276080 -0.000034161 -0.000042203 44 1 -0.000023817 -0.000062544 -0.000008290 45 1 0.000002639 0.000006817 -0.000006914 46 6 -0.000008845 -0.000003036 0.000009268 47 1 0.000023864 0.000011371 -0.000015735 48 1 0.000013910 0.000001232 0.000010127 49 6 -0.000012732 -0.000008180 0.000010407 50 6 -0.000025901 -0.000020026 0.000047835 51 1 0.000020880 0.000056593 0.000012124 52 1 0.000035443 -0.000014440 -0.000014626 53 1 -0.000026312 -0.000016178 -0.000064361 54 6 0.000015859 0.000020877 -0.000003068 55 1 -0.000001237 -0.000011582 0.000006099 56 6 -0.000008030 -0.000007868 0.000017293 57 1 -0.000011730 -0.000004191 -0.000029789 58 1 -0.000011510 -0.000009343 0.000014881 59 17 -0.000018065 0.000029946 -0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549926 RMS 0.000139002 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 = 0.14439 NET REACTION COORDINATE UP TO THIS POINT = 30.47227 # 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 -5.208987 -0.763732 -0.484057 2 6 0 -1.914296 1.335250 0.038975 3 6 0 -1.947184 0.277791 0.864901 4 6 0 -1.780996 -1.116325 0.310469 5 6 0 -3.075580 -1.966653 0.310795 6 6 0 -4.069325 -1.464549 -0.697497 7 1 0 -1.769177 1.126623 -1.022347 8 1 0 -1.394048 -1.067695 -0.712444 9 1 0 -1.033406 -1.658880 0.901815 10 1 0 -2.785660 -2.997336 0.062345 11 1 0 -3.497216 -1.991490 1.319905 12 1 0 -3.747456 -1.558867 -1.737553 13 6 0 -5.990564 -0.201255 -1.638545 14 1 0 -5.574128 -0.489412 -2.605755 15 1 0 -7.045538 -0.495893 -1.600438 16 1 0 -5.984030 0.892804 -1.586483 17 6 0 -5.756153 -0.430214 0.873353 18 1 0 -5.638919 0.643914 1.051885 19 1 0 -6.831069 -0.632369 0.930578 20 1 0 -5.254565 -0.949981 1.689422 21 6 0 -2.091186 0.359999 2.359685 22 1 0 -1.202130 -0.047722 2.854309 23 1 0 -2.234625 1.378984 2.717596 24 1 0 -2.942171 -0.230127 2.719858 25 6 0 -2.004611 2.793460 0.370282 26 1 0 -2.959717 3.191157 0.000800 27 1 0 -2.007010 2.958382 1.450468 28 6 0 -0.875271 3.613742 -0.286729 29 1 0 -0.968464 3.537518 -1.375573 30 1 0 -1.035267 4.669458 -0.032300 31 6 0 1.369879 2.709943 -0.785574 32 1 0 1.006920 2.633280 -1.811755 33 6 0 0.516350 3.199571 0.126875 34 6 0 0.839195 3.390370 1.582184 35 1 0 0.226058 2.737567 2.213132 36 1 0 1.882768 3.184308 1.817406 37 1 0 0.624214 4.419226 1.891240 38 6 0 2.770497 2.216327 -0.586517 39 1 0 3.132488 2.422587 0.423916 40 7 0 -5.800267 -3.874822 -0.691292 41 1 0 -5.264223 -4.495067 -1.298623 42 1 0 -5.807016 -4.258301 0.253925 43 1 0 -6.758336 -3.815238 -1.036360 44 1 0 -5.346078 -2.891148 -0.684223 45 1 0 3.437046 2.751934 -1.273184 46 6 0 2.872722 0.702071 -0.855420 47 1 0 2.175396 0.182491 -0.190779 48 1 0 2.534004 0.508338 -1.883015 49 6 0 4.256927 0.129015 -0.684814 50 6 0 5.296070 0.629989 -1.647074 51 1 0 5.571543 1.667024 -1.427553 52 1 0 6.210670 0.037225 -1.638920 53 1 0 4.902324 0.618217 -2.668687 54 6 0 4.483020 -0.774091 0.283292 55 1 0 3.646604 -1.074563 0.911304 56 6 0 5.770551 -1.440406 0.603416 57 1 0 6.002699 -1.376134 1.667071 58 1 0 6.614299 -1.053560 0.036649 59 17 0 5.693871 -3.222519 0.247477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623579 0.0885136 0.0723057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7436046736 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000078 -0.000015 -0.000006 Rot= 1.000000 -0.000076 0.000017 -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) = -1298.96090424 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12203367D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006352 0.000014340 0.000011732 2 6 0.000015463 0.000023365 -0.000053705 3 6 -0.000006234 -0.000049266 0.000060761 4 6 0.000003236 -0.000008715 0.000000888 5 6 -0.000006454 -0.000016080 -0.000012611 6 6 0.000035136 0.000000170 -0.000026293 7 1 -0.000016504 0.000007030 0.000046977 8 1 -0.000000427 -0.000000046 0.000001167 9 1 0.000000038 -0.000000525 0.000000878 10 1 -0.000012739 0.000023931 0.000003308 11 1 0.000006014 -0.000002550 -0.000005945 12 1 0.000006698 -0.000001119 0.000019080 13 6 -0.000059715 0.000037686 0.000039991 14 1 0.000024713 -0.000007502 -0.000030309 15 1 0.000043022 0.000015964 0.000007446 16 1 -0.000002829 -0.000064724 -0.000000696 17 6 0.000020591 -0.000005982 -0.000006840 18 1 -0.000002245 0.000018983 0.000007177 19 1 -0.000023160 -0.000012339 -0.000010694 20 1 0.000007327 0.000004119 0.000002288 21 6 -0.000070623 -0.000087537 -0.000020733 22 1 -0.000014263 -0.000002771 -0.000022055 23 1 -0.000008353 0.000067543 0.000019940 24 1 0.000088129 0.000038042 -0.000025288 25 6 -0.000002159 -0.000000453 0.000003449 26 1 -0.000012348 0.000006603 -0.000003837 27 1 -0.000003902 0.000000261 0.000010560 28 6 0.000007411 0.000004080 -0.000005358 29 1 0.000002263 0.000001092 0.000003846 30 1 -0.000001916 0.000001591 -0.000001651 31 6 -0.000016009 0.000006840 -0.000016410 32 1 0.000009242 0.000000103 0.000034110 33 6 0.000015734 -0.000007184 -0.000009780 34 6 0.000000034 -0.000005291 -0.000155363 35 1 -0.000115341 -0.000121070 0.000084785 36 1 0.000147049 -0.000034452 0.000012829 37 1 -0.000035078 0.000166605 0.000045913 38 6 -0.000009331 -0.000010436 0.000001673 39 1 0.000001648 -0.000001083 0.000009370 40 7 -0.000083932 -0.000011946 -0.000044526 41 1 -0.000014947 0.000004284 0.000012715 42 1 0.000018170 -0.000003313 0.000006593 43 1 0.000064414 -0.000008442 0.000012032 44 1 0.000016242 0.000006993 0.000004711 45 1 0.000012117 0.000008231 -0.000011161 46 6 0.000001751 -0.000003915 0.000003928 47 1 0.000000384 0.000003261 -0.000001974 48 1 0.000001141 -0.000001243 0.000001244 49 6 -0.000005349 -0.000011932 0.000012241 50 6 0.000008880 -0.000026720 0.000013416 51 1 0.000012099 0.000039021 0.000015225 52 1 -0.000005172 -0.000007579 -0.000000377 53 1 -0.000013608 0.000003641 -0.000039572 54 6 0.000010155 -0.000007186 0.000008859 55 1 0.000002650 0.000001046 0.000001177 56 6 -0.000000335 0.000006707 0.000001446 57 1 -0.000010764 0.000000264 -0.000027456 58 1 -0.000020375 -0.000017401 0.000009197 59 17 -0.000001288 0.000027004 0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166605 RMS 0.000033666 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 = 0.12675 NET REACTION COORDINATE UP TO THIS POINT = 30.59902 # 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 -5.208524 -0.765215 -0.483800 2 6 0 -1.915191 1.336437 0.038849 3 6 0 -1.947882 0.278869 0.864749 4 6 0 -1.780424 -1.115269 0.310556 5 6 0 -3.074245 -1.966796 0.310520 6 6 0 -4.068187 -1.465091 -0.697544 7 1 0 -1.770946 1.127754 -1.022203 8 1 0 -1.393161 -1.066444 -0.712225 9 1 0 -1.032490 -1.657037 0.902210 10 1 0 -2.783629 -2.996996 0.061557 11 1 0 -3.495805 -1.992476 1.319559 12 1 0 -3.745845 -1.558490 -1.737544 13 6 0 -5.990586 -0.203071 -1.638197 14 1 0 -5.573995 -0.491496 -2.605569 15 1 0 -7.045375 -0.497041 -1.599671 16 1 0 -5.983421 0.890767 -1.586476 17 6 0 -5.756485 -0.432824 0.873556 18 1 0 -5.644412 0.642214 1.050983 19 1 0 -6.830723 -0.639967 0.931223 20 1 0 -5.251995 -0.949413 1.689932 21 6 0 -2.090874 0.361613 2.359187 22 1 0 -1.198655 -0.040185 2.852493 23 1 0 -2.240016 1.380337 2.716662 24 1 0 -2.936541 -0.233826 2.720766 25 6 0 -2.005767 2.794704 0.370144 26 1 0 -2.960223 3.192578 -0.001031 27 1 0 -2.010256 2.959551 1.450366 28 6 0 -0.875457 3.615418 -0.285151 29 1 0 -0.968086 3.540293 -1.374096 30 1 0 -1.035707 4.670877 -0.029854 31 6 0 1.368560 2.708929 -0.783970 32 1 0 1.004347 2.629909 -1.809323 33 6 0 0.516244 3.201060 0.128241 34 6 0 0.840953 3.395614 1.582604 35 1 0 0.210688 2.761120 2.217311 36 1 0 1.879673 3.166517 1.821501 37 1 0 0.649109 4.432528 1.884045 38 6 0 2.769232 2.215066 -0.585692 39 1 0 3.132084 2.421474 0.424474 40 7 0 -5.797779 -3.876004 -0.694600 41 1 0 -5.268958 -4.492670 -1.311781 42 1 0 -5.793648 -4.265359 0.248465 43 1 0 -6.759315 -3.813487 -1.028672 44 1 0 -5.343070 -2.892365 -0.686312 45 1 0 3.435676 2.750438 -1.272826 46 6 0 2.870823 0.700780 -0.854464 47 1 0 2.174024 0.181317 -0.189151 48 1 0 2.531195 0.506971 -1.881791 49 6 0 4.255160 0.127955 -0.685158 50 6 0 5.294537 0.631696 -1.645992 51 1 0 5.583768 1.661870 -1.411601 52 1 0 6.201974 0.027785 -1.652033 53 1 0 4.895306 0.640641 -2.665542 54 6 0 4.482279 -0.776022 0.281817 55 1 0 3.646618 -1.077749 0.910136 56 6 0 5.770839 -1.440841 0.600422 57 1 0 6.005256 -1.374157 1.663248 58 1 0 6.612945 -1.054566 0.031038 59 17 0 5.694676 -3.223378 0.248153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621971 0.0885328 0.0723023 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6947376107 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000051 0.000096 -0.000060 Rot= 1.000000 -0.000085 0.000005 -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) = -1298.96090043 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12169051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047952 -0.000034383 -0.000047032 2 6 -0.000083994 0.000011897 0.000131255 3 6 0.000050422 0.000082194 -0.000164400 4 6 -0.000013739 0.000014736 0.000004102 5 6 0.000049936 0.000071532 0.000016080 6 6 -0.000109500 0.000103229 -0.000009722 7 1 0.000063131 -0.000016782 -0.000193592 8 1 -0.000000810 0.000003768 -0.000001604 9 1 -0.000005009 0.000001935 0.000000192 10 1 0.000035653 -0.000060979 -0.000006278 11 1 -0.000025542 0.000000966 0.000037922 12 1 -0.000028367 0.000002898 0.000012205 13 6 0.000293309 -0.000049994 -0.000106498 14 1 -0.000089411 0.000022043 0.000111976 15 1 -0.000143229 -0.000073191 -0.000000420 16 1 -0.000012170 0.000096375 0.000004060 17 6 -0.000073475 0.000026649 0.000026310 18 1 -0.000004720 -0.000097950 -0.000021896 19 1 0.000145340 0.000017865 0.000015285 20 1 -0.000043621 0.000020188 -0.000032563 21 6 0.000213264 0.000308429 0.000044836 22 1 0.000124131 -0.000021237 0.000093785 23 1 -0.000001572 -0.000195306 -0.000053298 24 1 -0.000333803 -0.000164031 0.000135676 25 6 -0.000002805 0.000001114 0.000001259 26 1 0.000026054 -0.000013192 0.000011416 27 1 0.000012957 -0.000001355 -0.000029194 28 6 -0.000022432 0.000003980 0.000005263 29 1 -0.000004155 -0.000000046 -0.000009566 30 1 -0.000000710 0.000006832 -0.000003967 31 6 0.000047377 -0.000027459 0.000080930 32 1 -0.000025892 0.000009349 -0.000097279 33 6 -0.000015512 0.000018807 0.000095971 34 6 -0.000090421 0.000008661 0.000451005 35 1 0.000371274 0.000367519 -0.000292198 36 1 -0.000365699 0.000129099 -0.000053681 37 1 0.000066955 -0.000539381 -0.000148321 38 6 0.000008121 -0.000002384 0.000015546 39 1 -0.000011291 -0.000000305 -0.000038565 40 7 0.000175584 0.000004865 0.000172888 41 1 0.000004544 0.000000064 -0.000005591 42 1 -0.000057789 0.000058546 -0.000179387 43 1 -0.000125291 -0.000043962 0.000012322 44 1 -0.000013833 -0.000039847 -0.000004059 45 1 -0.000023695 -0.000023126 0.000015883 46 6 -0.000008653 0.000010289 -0.000002912 47 1 0.000008886 0.000010269 -0.000000850 48 1 0.000010919 0.000002934 0.000019794 49 6 -0.000010529 0.000013035 -0.000013162 50 6 0.000019593 0.000013595 -0.000012604 51 1 -0.000010051 -0.000012187 -0.000030457 52 1 -0.000023211 0.000029807 0.000002717 53 1 0.000010511 -0.000014499 0.000038066 54 6 -0.000008842 0.000013716 -0.000030677 55 1 -0.000020873 -0.000017447 0.000015297 56 6 -0.000031580 -0.000004723 -0.000050735 57 1 0.000027180 0.000001637 0.000101664 58 1 0.000040644 0.000041378 -0.000024613 59 17 -0.000011510 -0.000076431 -0.000008581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539381 RMS 0.000104676 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 = 0.14607 NET REACTION COORDINATE UP TO THIS POINT = 30.74510 # 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 -5.207862 -0.766606 -0.484781 2 6 0 -1.913490 1.337729 0.039815 3 6 0 -1.946819 0.280072 0.865476 4 6 0 -1.778938 -1.113796 0.310945 5 6 0 -3.072411 -1.965768 0.310769 6 6 0 -4.066580 -1.464916 -0.697757 7 1 0 -1.767095 1.129417 -1.021437 8 1 0 -1.391685 -1.064593 -0.711819 9 1 0 -1.030875 -1.655495 0.902483 10 1 0 -2.781007 -2.996057 0.062237 11 1 0 -3.494321 -1.991365 1.319743 12 1 0 -3.743873 -1.557930 -1.737670 13 6 0 -5.989752 -0.205204 -1.639635 14 1 0 -5.572084 -0.492029 -2.606617 15 1 0 -7.044138 -0.502121 -1.602574 16 1 0 -5.985759 0.888972 -1.587026 17 6 0 -5.756999 -0.435238 0.872371 18 1 0 -5.644815 0.639420 1.050732 19 1 0 -6.831006 -0.642246 0.929230 20 1 0 -5.253468 -0.952620 1.688720 21 6 0 -2.092338 0.361879 2.360154 22 1 0 -1.202982 -0.044140 2.855688 23 1 0 -2.238182 1.380486 2.717992 24 1 0 -2.942666 -0.229933 2.719389 25 6 0 -2.004674 2.795817 0.371423 26 1 0 -2.960100 3.193073 0.002284 27 1 0 -2.006826 2.960522 1.451652 28 6 0 -0.875887 3.616707 -0.285777 29 1 0 -0.969223 3.540302 -1.374588 30 1 0 -1.036364 4.672353 -0.031456 31 6 0 1.368447 2.710846 -0.784349 32 1 0 1.004535 2.631951 -1.809983 33 6 0 0.515960 3.203092 0.127632 34 6 0 0.840161 3.397246 1.582155 35 1 0 0.226210 2.747577 2.215421 36 1 0 1.883487 3.189865 1.817250 37 1 0 0.627418 4.427336 1.888316 38 6 0 2.768891 2.216680 -0.585512 39 1 0 3.132090 2.425050 0.424025 40 7 0 -5.792933 -3.878818 -0.694382 41 1 0 -5.263712 -4.493709 -1.313092 42 1 0 -5.786730 -4.269012 0.248154 43 1 0 -6.755641 -3.818489 -1.026582 44 1 0 -5.340432 -2.894322 -0.686468 45 1 0 3.435216 2.750055 -1.274130 46 6 0 2.869660 0.701853 -0.851175 47 1 0 2.173747 0.183945 -0.183803 48 1 0 2.528440 0.506107 -1.877557 49 6 0 4.254034 0.128679 -0.683220 50 6 0 5.292647 0.633132 -1.644326 51 1 0 5.581957 1.663056 -1.409587 52 1 0 6.200203 0.029254 -1.651824 53 1 0 4.892330 0.642755 -2.663308 54 6 0 4.481482 -0.776890 0.282241 55 1 0 3.646093 -1.079311 0.910620 56 6 0 5.770021 -1.442740 0.599274 57 1 0 6.005590 -1.376986 1.662182 58 1 0 6.611910 -1.056418 0.029290 59 17 0 5.692262 -3.225346 0.246116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2619727 0.0885868 0.0723187 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.7199655287 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000070 0.000003 0.000048 Rot= 1.000000 -0.000066 0.000014 -0.000059 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090393 A.U. after 9 cycles NFock= 9 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 0.12061573D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026267 0.000012806 0.000015172 2 6 0.000008370 0.000005946 -0.000058291 3 6 0.000010010 -0.000048669 0.000058516 4 6 0.000002981 -0.000010451 0.000003770 5 6 -0.000018658 -0.000031810 -0.000016527 6 6 0.000051946 -0.000004935 -0.000042370 7 1 -0.000028529 0.000011482 0.000076156 8 1 0.000000471 -0.000000906 -0.000003037 9 1 0.000001080 -0.000003753 0.000002145 10 1 -0.000021362 0.000042845 0.000005505 11 1 0.000004078 -0.000002549 -0.000007192 12 1 0.000016752 0.000000416 0.000018707 13 6 -0.000101793 0.000120558 0.000100965 14 1 0.000058632 -0.000012483 -0.000074094 15 1 0.000046786 0.000013199 0.000019683 16 1 0.000011712 -0.000151254 -0.000006220 17 6 0.000028706 -0.000018182 -0.000025619 18 1 0.000004529 0.000038486 0.000010486 19 1 -0.000040007 -0.000008834 -0.000012832 20 1 0.000016140 -0.000004098 0.000007301 21 6 -0.000123142 -0.000145377 -0.000021610 22 1 -0.000026869 -0.000006450 -0.000034616 23 1 -0.000006891 0.000108036 0.000029653 24 1 0.000142881 0.000068415 -0.000036555 25 6 -0.000001661 0.000001425 0.000004117 26 1 -0.000010028 0.000004720 -0.000004435 27 1 -0.000004917 -0.000000554 0.000005778 28 6 0.000011009 0.000001955 -0.000003962 29 1 -0.000000455 -0.000000862 -0.000002475 30 1 -0.000000104 0.000008146 0.000000133 31 6 -0.000006107 0.000004678 -0.000019385 32 1 0.000002542 0.000004284 0.000005006 33 6 0.000011200 -0.000009919 -0.000006765 34 6 0.000024713 -0.000011840 -0.000179193 35 1 -0.000142949 -0.000152413 0.000104266 36 1 0.000156657 -0.000041905 0.000014341 37 1 -0.000044545 0.000221749 0.000070616 38 6 -0.000017616 -0.000005220 -0.000007723 39 1 0.000010477 0.000000724 0.000032197 40 7 -0.000156985 0.000011715 -0.000086755 41 1 -0.000038973 0.000005285 0.000034564 42 1 0.000027427 0.000030159 -0.000041153 43 1 0.000176324 -0.000030112 0.000047975 44 1 -0.000004569 -0.000016987 0.000042823 45 1 0.000018866 0.000019911 -0.000015969 46 6 0.000008255 -0.000005441 0.000016652 47 1 -0.000011509 -0.000009329 0.000008648 48 1 -0.000004108 -0.000002478 -0.000019548 49 6 -0.000012141 -0.000059956 0.000057927 50 6 0.000091178 -0.000074098 -0.000009885 51 1 0.000021073 0.000063055 -0.000003999 52 1 -0.000078017 0.000054532 0.000020418 53 1 -0.000000229 -0.000005117 -0.000060277 54 6 0.000012489 0.000001150 0.000004943 55 1 -0.000011492 0.000000643 0.000016098 56 6 0.000017628 0.000004355 0.000022810 57 1 -0.000022796 -0.000000389 -0.000076050 58 1 -0.000034894 -0.000031261 0.000023882 59 17 0.000002699 0.000046961 -0.000004716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221749 RMS 0.000052125 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 = 0.12199 NET REACTION COORDINATE UP TO THIS POINT = 30.86709 # 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 -5.207408 -0.766843 -0.484603 2 6 0 -1.913787 1.337432 0.041040 3 6 0 -1.946659 0.279888 0.866734 4 6 0 -1.778821 -1.114158 0.312387 5 6 0 -3.072442 -1.965942 0.311612 6 6 0 -4.065688 -1.464697 -0.697475 7 1 0 -1.768878 1.128786 -1.019916 8 1 0 -1.391112 -1.065079 -0.710239 9 1 0 -1.031020 -1.655886 0.904273 10 1 0 -2.781250 -2.996153 0.063147 11 1 0 -3.494817 -1.991376 1.320350 12 1 0 -3.741772 -1.556879 -1.737132 13 6 0 -5.988899 -0.204729 -1.639328 14 1 0 -5.569672 -0.490139 -2.606487 15 1 0 -7.042926 -0.502109 -1.603187 16 1 0 -5.984915 0.888824 -1.585630 17 6 0 -5.757293 -0.436208 0.872437 18 1 0 -5.640803 0.637765 1.053329 19 1 0 -6.832459 -0.638869 0.926928 20 1 0 -5.256996 -0.957379 1.688521 21 6 0 -2.091732 0.362507 2.360984 22 1 0 -1.205148 -0.049954 2.855781 23 1 0 -2.230149 1.382505 2.719155 24 1 0 -2.945050 -0.223503 2.720337 25 6 0 -2.004372 2.795791 0.372086 26 1 0 -2.960141 3.193088 0.003716 27 1 0 -2.005383 2.961115 1.452281 28 6 0 -0.875979 3.616188 -0.286661 29 1 0 -0.969792 3.538664 -1.375364 30 1 0 -1.036439 4.672073 -0.033230 31 6 0 1.369694 2.713218 -0.785227 32 1 0 1.007200 2.636706 -1.811582 33 6 0 0.515957 3.203139 0.126852 34 6 0 0.837950 3.392331 1.582781 35 1 0 0.237014 2.723823 2.211148 36 1 0 1.886089 3.203152 1.814930 37 1 0 0.605056 4.416272 1.898708 38 6 0 2.769788 2.218216 -0.585071 39 1 0 3.131594 2.424813 0.425557 40 7 0 -5.790566 -3.878575 -0.696660 41 1 0 -5.253512 -4.496294 -1.305531 42 1 0 -5.794866 -4.263805 0.247940 43 1 0 -6.748657 -3.820893 -1.040809 44 1 0 -5.338913 -2.893716 -0.687744 45 1 0 3.437333 2.752488 -1.272020 46 6 0 2.870205 0.703343 -0.852416 47 1 0 2.173367 0.185086 -0.186166 48 1 0 2.529629 0.508909 -1.879360 49 6 0 4.254186 0.128960 -0.683670 50 6 0 5.292481 0.630226 -1.646725 51 1 0 5.564111 1.669079 -1.430184 52 1 0 6.209178 0.040893 -1.635527 53 1 0 4.899854 0.613789 -2.668940 54 6 0 4.480906 -0.775249 0.283157 55 1 0 3.645259 -1.075385 0.912264 56 6 0 5.768470 -1.442488 0.600855 57 1 0 6.002588 -1.377798 1.663747 58 1 0 6.611235 -1.056581 0.032390 59 17 0 5.690723 -3.224338 0.245658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620059 0.0886070 0.0723429 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.8279428089 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000055 -0.000091 0.000001 Rot= 1.000000 -0.000036 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) = -1298.96090070 A.U. after 9 cycles NFock= 9 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 0.12040426D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075901 -0.000029600 -0.000028011 2 6 -0.000032847 0.000133934 0.000027228 3 6 0.000002567 -0.000038273 -0.000045595 4 6 -0.000004124 0.000013860 0.000003651 5 6 0.000027407 0.000063341 0.000003508 6 6 -0.000085432 0.000092055 0.000012568 7 1 0.000058501 -0.000015833 -0.000204837 8 1 -0.000006287 0.000002478 0.000011967 9 1 -0.000014705 0.000009278 -0.000008181 10 1 0.000024397 -0.000045848 -0.000000415 11 1 -0.000011890 -0.000003537 0.000013088 12 1 -0.000044131 0.000003869 0.000037887 13 6 0.000256832 -0.000205409 -0.000155286 14 1 -0.000103261 0.000011925 0.000128564 15 1 -0.000084655 -0.000027712 -0.000015967 16 1 -0.000036716 0.000225376 0.000021260 17 6 -0.000052275 0.000018251 0.000026492 18 1 -0.000012930 -0.000073886 -0.000015072 19 1 0.000120861 0.000002062 0.000016475 20 1 -0.000036041 0.000025207 -0.000026745 21 6 0.000224014 0.000254437 0.000087980 22 1 0.000083200 0.000010787 0.000077547 23 1 -0.000003947 -0.000198393 -0.000054816 24 1 -0.000293603 -0.000147325 0.000105005 25 6 -0.000002722 -0.000005689 0.000003239 26 1 0.000022944 -0.000013714 0.000005063 27 1 0.000003733 -0.000001468 -0.000028351 28 6 -0.000018532 -0.000003703 0.000007855 29 1 0.000002884 0.000002730 0.000003317 30 1 -0.000003967 -0.000004701 0.000000239 31 6 0.000040577 -0.000008452 0.000018904 32 1 0.000016537 -0.000011497 0.000038073 33 6 -0.000008146 0.000015366 0.000094351 34 6 -0.000162105 -0.000023770 0.000386952 35 1 0.000302933 0.000389008 -0.000266439 36 1 -0.000284096 0.000053660 -0.000033402 37 1 0.000120367 -0.000498293 -0.000180738 38 6 0.000033281 0.000009033 0.000023538 39 1 -0.000041902 -0.000012205 -0.000099559 40 7 0.000246409 -0.000049020 0.000179430 41 1 0.000044794 -0.000010235 -0.000042775 42 1 -0.000064991 0.000003419 -0.000060587 43 1 -0.000266476 0.000003731 -0.000039888 44 1 0.000025415 0.000012834 -0.000050139 45 1 -0.000051278 -0.000057756 0.000041558 46 6 -0.000000401 0.000045661 -0.000034128 47 1 0.000014867 0.000020791 -0.000018878 48 1 0.000024028 0.000007909 0.000045402 49 6 -0.000022098 0.000116398 -0.000097020 50 6 -0.000022811 0.000077414 -0.000037167 51 1 -0.000010736 -0.000081241 -0.000018892 52 1 0.000015204 -0.000027065 -0.000033413 53 1 0.000013666 0.000007770 0.000088508 54 6 -0.000009741 -0.000001850 0.000009148 55 1 -0.000024537 -0.000024096 0.000018141 56 6 -0.000049414 0.000007279 -0.000061042 57 1 0.000044979 -0.000003508 0.000175277 58 1 0.000076209 0.000068871 -0.000039435 59 17 -0.000055708 -0.000084655 -0.000015433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498293 RMS 0.000102457 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 = 0.14652 NET REACTION COORDINATE UP TO THIS POINT = 31.01361 # 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 -5.205914 -0.767280 -0.485082 2 6 0 -1.912833 1.336415 0.041018 3 6 0 -1.946125 0.278452 0.866393 4 6 0 -1.777552 -1.115125 0.311407 5 6 0 -3.070928 -1.967264 0.310120 6 6 0 -4.064632 -1.465516 -0.698295 7 1 0 -1.765872 1.128501 -1.020205 8 1 0 -1.389784 -1.065397 -0.711127 9 1 0 -1.029730 -1.656961 0.903091 10 1 0 -2.779385 -2.997285 0.060864 11 1 0 -3.493165 -1.993688 1.318892 12 1 0 -3.741518 -1.557455 -1.738137 13 6 0 -5.987028 -0.204281 -1.639661 14 1 0 -5.568568 -0.489837 -2.606793 15 1 0 -7.041441 -0.501019 -1.603690 16 1 0 -5.982815 0.889792 -1.585500 17 6 0 -5.755266 -0.437108 0.872227 18 1 0 -5.639456 0.636813 1.053143 19 1 0 -6.830048 -0.640555 0.927576 20 1 0 -5.254268 -0.958084 1.687927 21 6 0 -2.092780 0.359703 2.361000 22 1 0 -1.205167 -0.049387 2.857044 23 1 0 -2.235554 1.378664 2.719303 24 1 0 -2.945223 -0.229550 2.719142 25 6 0 -2.005027 2.794332 0.372998 26 1 0 -2.960543 3.191084 0.003603 27 1 0 -2.007758 2.958721 1.453248 28 6 0 -0.876473 3.616093 -0.283462 29 1 0 -0.970005 3.540979 -1.372359 30 1 0 -1.036977 4.671447 -0.027817 31 6 0 1.368515 2.712845 -0.783902 32 1 0 1.004997 2.636553 -1.809807 33 6 0 0.515466 3.202032 0.129217 34 6 0 0.838988 3.392167 1.584377 35 1 0 0.225749 2.739401 2.215395 36 1 0 1.882728 3.185568 1.819040 37 1 0 0.624469 4.421122 1.893730 38 6 0 2.769099 2.218853 -0.585863 39 1 0 3.131436 2.424144 0.424573 40 7 0 -5.789264 -3.880124 -0.696841 41 1 0 -5.253468 -4.496601 -1.308140 42 1 0 -5.791377 -4.266640 0.247103 43 1 0 -6.748818 -3.822348 -1.038200 44 1 0 -5.337976 -2.895084 -0.688316 45 1 0 3.435501 2.754840 -1.272286 46 6 0 2.870752 0.704839 -0.856146 47 1 0 2.172512 0.185052 -0.192580 48 1 0 2.532795 0.512270 -1.884200 49 6 0 4.254440 0.130767 -0.684769 50 6 0 5.294593 0.630992 -1.646348 51 1 0 5.568526 1.668849 -1.428631 52 1 0 6.209832 0.039246 -1.635513 53 1 0 4.902386 0.616649 -2.668582 54 6 0 4.478998 -0.772852 0.283260 55 1 0 3.641715 -1.072870 0.910421 56 6 0 5.765582 -1.440660 0.604160 57 1 0 5.996113 -1.378752 1.668458 58 1 0 6.610598 -1.053284 0.039445 59 17 0 5.687927 -3.222189 0.244602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2620404 0.0886488 0.0723769 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9572366992 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000105 -0.000028 0.000022 Rot= 1.000000 -0.000168 0.000027 -0.000087 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) = -1298.96090454 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12156910D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007016 0.000014955 0.000000613 2 6 -0.000004109 -0.000042727 -0.000003479 3 6 0.000010185 0.000004474 0.000024598 4 6 -0.000007939 -0.000018344 0.000003379 5 6 0.000005872 -0.000015973 -0.000007039 6 6 0.000007400 0.000006628 -0.000056751 7 1 -0.000016620 0.000004777 0.000062498 8 1 0.000002420 -0.000000840 -0.000008760 9 1 0.000006761 -0.000006237 0.000008767 10 1 -0.000004059 0.000012468 -0.000000630 11 1 -0.000002592 -0.000000827 0.000018472 12 1 0.000024521 -0.000007224 -0.000004202 13 6 -0.000031536 0.000104423 0.000049967 14 1 0.000015743 0.000003562 -0.000016642 15 1 0.000020756 -0.000004035 0.000015290 16 1 0.000007635 -0.000129568 -0.000010761 17 6 -0.000002990 0.000007682 0.000015791 18 1 -0.000002627 -0.000001907 0.000005588 19 1 -0.000013054 -0.000010007 -0.000011049 20 1 0.000003273 0.000016347 -0.000007380 21 6 -0.000068449 -0.000054723 -0.000043924 22 1 -0.000007066 -0.000013765 -0.000024938 23 1 -0.000018644 0.000054972 0.000019573 24 1 0.000088676 0.000040930 -0.000020970 25 6 0.000003943 0.000001641 -0.000001061 26 1 -0.000018808 0.000012949 -0.000006650 27 1 -0.000004615 0.000000540 0.000023621 28 6 0.000012893 0.000010392 -0.000014945 29 1 0.000004538 0.000003146 0.000006174 30 1 0.000001448 -0.000007238 -0.000005140 31 6 -0.000012321 0.000004468 0.000012008 32 1 -0.000013458 0.000007649 -0.000031673 33 6 0.000000563 -0.000005069 -0.000038024 34 6 0.000051553 0.000013479 -0.000085809 35 1 -0.000082010 -0.000092647 0.000061821 36 1 0.000051682 -0.000010496 0.000008685 37 1 -0.000012152 0.000110226 0.000048715 38 6 -0.000027015 -0.000017202 0.000000144 39 1 0.000020326 0.000001937 0.000048738 40 7 -0.000120754 0.000069636 -0.000085680 41 1 -0.000010953 -0.000032928 -0.000006688 42 1 0.000025392 -0.000018479 0.000045655 43 1 0.000103072 -0.000015328 0.000016075 44 1 0.000004716 -0.000009989 0.000023176 45 1 0.000033344 0.000030942 -0.000030443 46 6 -0.000009517 -0.000024567 0.000015054 47 1 0.000015552 0.000009437 -0.000010834 48 1 -0.000000868 -0.000002944 -0.000003054 49 6 0.000002976 -0.000026223 0.000021483 50 6 -0.000006449 -0.000023274 0.000010719 51 1 0.000003660 0.000011944 0.000021334 52 1 -0.000011928 0.000002394 -0.000008082 53 1 0.000000087 0.000001838 -0.000012564 54 6 0.000009898 -0.000006193 0.000019640 55 1 0.000028417 0.000012060 -0.000018775 56 6 0.000041032 0.000006779 0.000047996 57 1 -0.000033453 0.000001998 -0.000131525 58 1 -0.000073359 -0.000059907 0.000042252 59 17 0.000016027 0.000073991 0.000009651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131525 RMS 0.000035007 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 = 0.11551 NET REACTION COORDINATE UP TO THIS POINT = 31.12912 # 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 -5.205509 -0.768577 -0.485031 2 6 0 -1.913507 1.336774 0.041437 3 6 0 -1.946105 0.278872 0.866610 4 6 0 -1.776949 -1.114906 0.311970 5 6 0 -3.070006 -1.967518 0.310129 6 6 0 -4.063632 -1.465900 -0.698569 7 1 0 -1.767416 1.128800 -1.019540 8 1 0 -1.388636 -1.065266 -0.710419 9 1 0 -1.029180 -1.656361 0.904182 10 1 0 -2.778022 -2.997278 0.060556 11 1 0 -3.492565 -1.994379 1.318832 12 1 0 -3.739809 -1.557281 -1.738365 13 6 0 -5.987341 -0.205759 -1.639189 14 1 0 -5.568956 -0.491292 -2.606607 15 1 0 -7.041632 -0.502519 -1.602447 16 1 0 -5.982337 0.887652 -1.585394 17 6 0 -5.755539 -0.439351 0.872294 18 1 0 -5.645480 0.635496 1.051535 19 1 0 -6.829357 -0.648405 0.928594 20 1 0 -5.251070 -0.956412 1.688339 21 6 0 -2.091648 0.360768 2.360893 22 1 0 -1.200754 -0.042470 2.855614 23 1 0 -2.240586 1.379251 2.718761 24 1 0 -2.938817 -0.233877 2.720687 25 6 0 -2.005443 2.794892 0.373317 26 1 0 -2.960630 3.191927 0.003209 27 1 0 -2.009122 2.959262 1.453615 28 6 0 -0.876504 3.617133 -0.282418 29 1 0 -0.969998 3.542891 -1.371348 30 1 0 -1.037320 4.672227 -0.025968 31 6 0 1.368070 2.713379 -0.783821 32 1 0 1.003919 2.637115 -1.809789 33 6 0 0.515678 3.203200 0.129634 34 6 0 0.840569 3.395049 1.584487 35 1 0 0.215046 2.755173 2.217868 36 1 0 1.880537 3.171762 1.821807 37 1 0 0.642997 4.429605 1.889212 38 6 0 2.768570 2.218547 -0.586006 39 1 0 3.131334 2.423183 0.424672 40 7 0 -5.788094 -3.879985 -0.699554 41 1 0 -5.261967 -4.493175 -1.322759 42 1 0 -5.777281 -4.273460 0.241787 43 1 0 -6.751819 -3.818140 -1.027529 44 1 0 -5.335490 -2.895701 -0.689700 45 1 0 3.435720 2.754344 -1.272259 46 6 0 2.868899 0.704357 -0.856506 47 1 0 2.170585 0.184905 -0.192802 48 1 0 2.530540 0.512225 -1.884582 49 6 0 4.252382 0.129799 -0.685778 50 6 0 5.293833 0.633719 -1.644374 51 1 0 5.586570 1.662167 -1.405788 52 1 0 6.199226 0.026777 -1.652216 53 1 0 4.895116 0.648026 -2.664194 54 6 0 4.477298 -0.775132 0.280771 55 1 0 3.640538 -1.076611 0.907685 56 6 0 5.764957 -1.441049 0.600466 57 1 0 5.998092 -1.374978 1.663305 58 1 0 6.607796 -1.054972 0.032378 59 17 0 5.688494 -3.222992 0.246752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2619237 0.0886653 0.0723770 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9365702456 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000049 0.000096 -0.000068 Rot= 1.000000 -0.000072 -0.000002 -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) = -1298.96090142 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12131026D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051422 0.000004756 -0.000003863 2 6 0.000003963 0.000189625 -0.000044848 3 6 -0.000026766 -0.000075692 0.000001732 4 6 0.000015027 0.000031647 -0.000007052 5 6 -0.000006770 0.000052656 -0.000010581 6 6 -0.000001786 0.000053739 0.000022510 7 1 0.000040313 -0.000011668 -0.000175056 8 1 -0.000007824 0.000001382 0.000023646 9 1 -0.000018498 0.000014375 -0.000013128 10 1 0.000006359 -0.000022655 0.000007727 11 1 0.000009365 -0.000004447 -0.000030601 12 1 -0.000046941 0.000014659 0.000061432 13 6 0.000188273 -0.000320024 -0.000133394 14 1 -0.000085540 -0.000008236 0.000091631 15 1 -0.000021130 0.000009584 -0.000020055 16 1 -0.000058126 0.000306463 0.000032894 17 6 -0.000012329 -0.000014578 0.000005152 18 1 0.000000756 -0.000035382 -0.000006994 19 1 0.000069579 0.000004691 0.000004662 20 1 -0.000032007 0.000013790 -0.000013362 21 6 0.000190908 0.000161431 0.000071167 22 1 0.000074128 0.000014288 0.000073029 23 1 0.000021217 -0.000108888 -0.000033159 24 1 -0.000261590 -0.000142342 0.000089874 25 6 -0.000010476 -0.000015671 0.000009376 26 1 0.000010037 -0.000011110 0.000002677 27 1 0.000008051 -0.000000095 -0.000023840 28 6 -0.000023568 0.000004284 0.000023065 29 1 -0.000003254 -0.000002345 -0.000008955 30 1 -0.000006355 0.000005125 -0.000006110 31 6 0.000011162 -0.000005971 -0.000035379 32 1 0.000056192 -0.000017291 0.000140796 33 6 0.000024607 0.000010791 0.000103852 34 6 -0.000145622 0.000023863 0.000208836 35 1 0.000212980 0.000217954 -0.000186157 36 1 -0.000125575 0.000050472 -0.000035890 37 1 0.000022797 -0.000353172 -0.000120703 38 6 0.000028111 0.000004846 0.000018498 39 1 -0.000051251 0.000002528 -0.000104236 40 7 0.000143766 -0.000254941 0.000097905 41 1 -0.000037482 0.000108779 0.000084345 42 1 -0.000075623 0.000068974 -0.000203810 43 1 -0.000098489 -0.000030782 0.000049059 44 1 0.000035139 0.000064680 -0.000041815 45 1 -0.000058828 -0.000066749 0.000044168 46 6 0.000021581 0.000038464 -0.000015963 47 1 -0.000001672 0.000012038 0.000005673 48 1 0.000016614 -0.000003936 0.000034474 49 6 -0.000035539 0.000096734 -0.000063764 50 6 0.000009577 0.000134211 -0.000041599 51 1 -0.000056624 -0.000127810 -0.000063302 52 1 -0.000014306 0.000022412 -0.000008316 53 1 0.000045034 -0.000025353 0.000126365 54 6 -0.000022927 0.000013515 -0.000060568 55 1 -0.000035945 -0.000030160 0.000028885 56 6 -0.000107766 0.000012413 -0.000164732 57 1 0.000074271 -0.000007689 0.000302610 58 1 0.000133851 0.000109757 -0.000080512 59 17 -0.000034470 -0.000177939 -0.000008296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353172 RMS 0.000090868 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 = 0.14655 NET REACTION COORDINATE UP TO THIS POINT = 31.27567 # 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 -5.205159 -0.770116 -0.485663 2 6 0 -1.912786 1.337996 0.041492 3 6 0 -1.945743 0.279753 0.866456 4 6 0 -1.775999 -1.113610 0.311139 5 6 0 -3.068475 -1.967114 0.309468 6 6 0 -4.062609 -1.466284 -0.698971 7 1 0 -1.765720 1.130430 -1.019706 8 1 0 -1.388136 -1.063283 -0.711337 9 1 0 -1.027697 -1.654854 0.902790 10 1 0 -2.775753 -2.996745 0.059971 11 1 0 -3.490805 -1.994302 1.318180 12 1 0 -3.738914 -1.557093 -1.738733 13 6 0 -5.987034 -0.208010 -1.640150 14 1 0 -5.568066 -0.492590 -2.607279 15 1 0 -7.040937 -0.506439 -1.604315 16 1 0 -5.984564 0.886029 -1.585747 17 6 0 -5.755659 -0.441646 0.871597 18 1 0 -5.643616 0.632686 1.052349 19 1 0 -6.829766 -0.648786 0.926841 20 1 0 -5.252929 -0.960735 1.687394 21 6 0 -2.092453 0.360590 2.360956 22 1 0 -1.204043 -0.046958 2.856793 23 1 0 -2.237265 1.379214 2.719516 24 1 0 -2.943588 -0.230431 2.718983 25 6 0 -2.005494 2.795832 0.373873 26 1 0 -2.961175 3.192420 0.004580 27 1 0 -2.008254 2.959935 1.454216 28 6 0 -0.877201 3.618170 -0.282501 29 1 0 -0.970584 3.542951 -1.371396 30 1 0 -1.038285 4.673435 -0.026969 31 6 0 1.367682 2.714446 -0.782445 32 1 0 1.003860 2.636910 -1.808157 33 6 0 0.514914 3.204801 0.130293 34 6 0 0.838889 3.396604 1.585190 35 1 0 0.224602 2.745556 2.217218 36 1 0 1.882331 3.188662 1.820047 37 1 0 0.626043 4.426385 1.893265 38 6 0 2.768171 2.220182 -0.584203 39 1 0 3.131336 2.427285 0.425643 40 7 0 -5.784109 -3.883416 -0.700381 41 1 0 -5.252959 -4.496332 -1.319175 42 1 0 -5.777737 -4.274625 0.241625 43 1 0 -6.746482 -3.825047 -1.033288 44 1 0 -5.333805 -2.897858 -0.690728 45 1 0 3.434528 2.754410 -1.272166 46 6 0 2.868633 0.705605 -0.851656 47 1 0 2.171952 0.187279 -0.185393 48 1 0 2.528028 0.511195 -1.878512 49 6 0 4.252522 0.131362 -0.683248 50 6 0 5.291584 0.634276 -1.644611 51 1 0 5.575633 1.666851 -1.415704 52 1 0 6.201715 0.034609 -1.645898 53 1 0 4.894049 0.635706 -2.664644 54 6 0 4.478778 -0.774194 0.282474 55 1 0 3.642825 -1.075489 0.910650 56 6 0 5.766219 -1.442036 0.599763 57 1 0 6.000841 -1.378160 1.662932 58 1 0 6.609163 -1.056128 0.031150 59 17 0 5.686482 -3.224063 0.243900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617454 0.0887002 0.0723826 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9259863133 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000053 -0.000022 0.000032 Rot= 1.000000 -0.000126 0.000026 -0.000099 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) = -1298.96090532 A.U. after 9 cycles NFock= 9 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 0.12067407D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004548 0.000003743 -0.000010850 2 6 -0.000017529 -0.000000684 -0.000009416 3 6 0.000019572 -0.000017111 -0.000001266 4 6 -0.000002406 -0.000005468 0.000003999 5 6 0.000017569 -0.000002324 0.000000653 6 6 -0.000003937 0.000014538 -0.000025409 7 1 -0.000004769 0.000005521 0.000008564 8 1 0.000002062 0.000000540 -0.000005239 9 1 0.000001373 -0.000001926 0.000002479 10 1 -0.000001853 0.000010976 -0.000000041 11 1 -0.000007321 0.000000209 0.000015345 12 1 0.000011753 -0.000002979 -0.000007133 13 6 -0.000022820 0.000111675 0.000070239 14 1 0.000030788 -0.000012185 -0.000053984 15 1 -0.000003426 -0.000008017 0.000010284 16 1 0.000006060 -0.000112083 -0.000003060 17 6 -0.000001942 0.000001649 0.000001893 18 1 -0.000003054 0.000006559 0.000003586 19 1 -0.000003887 -0.000004815 -0.000001723 20 1 0.000004004 0.000001258 0.000000178 21 6 -0.000052145 -0.000033909 -0.000000274 22 1 0.000010018 -0.000007650 -0.000004032 23 1 -0.000005595 0.000029558 0.000006031 24 1 0.000032383 0.000011757 0.000006019 25 6 -0.000003410 0.000008188 0.000001960 26 1 0.000008536 -0.000004248 0.000004217 27 1 -0.000000789 -0.000000355 -0.000011084 28 6 0.000001068 -0.000002690 0.000002246 29 1 -0.000000102 -0.000001282 0.000001989 30 1 -0.000000434 0.000004981 0.000001973 31 6 0.000003131 0.000000079 0.000018280 32 1 -0.000009895 0.000008443 -0.000028332 33 6 -0.000003125 0.000002420 0.000006117 34 6 -0.000007958 -0.000013959 -0.000042069 35 1 -0.000026525 -0.000029847 0.000014028 36 1 0.000043450 -0.000010332 0.000006434 37 1 -0.000012813 0.000056183 0.000018597 38 6 -0.000001089 -0.000002944 -0.000002256 39 1 0.000004185 -0.000003517 0.000008127 40 7 -0.000041848 0.000101500 -0.000015614 41 1 0.000025627 -0.000050411 -0.000042179 42 1 0.000015371 -0.000006670 0.000038770 43 1 0.000018598 -0.000006801 -0.000004244 44 1 -0.000014289 -0.000036366 0.000018338 45 1 0.000004805 0.000006431 -0.000002649 46 6 0.000001138 0.000002066 0.000004818 47 1 -0.000006866 -0.000005244 0.000005114 48 1 -0.000001701 0.000002185 -0.000007134 49 6 -0.000005547 -0.000027647 0.000021213 50 6 0.000015378 -0.000072347 0.000040023 51 1 0.000032975 0.000119466 0.000022504 52 1 0.000015220 -0.000016464 0.000017345 53 1 -0.000040915 -0.000001666 -0.000120027 54 6 0.000024607 -0.000026329 0.000021266 55 1 -0.000010727 -0.000003501 0.000015601 56 6 -0.000003841 -0.000006662 0.000014186 57 1 -0.000015313 0.000000637 -0.000042009 58 1 -0.000019591 -0.000016175 0.000007589 59 17 0.000003243 0.000044044 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120027 RMS 0.000026615 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 = 0.11789 NET REACTION COORDINATE UP TO THIS POINT = 31.39356 # 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 -5.203951 -0.770370 -0.485771 2 6 0 -1.912513 1.337354 0.042674 3 6 0 -1.945380 0.279245 0.867753 4 6 0 -1.775237 -1.114198 0.312733 5 6 0 -3.067782 -1.967529 0.310347 6 6 0 -4.061202 -1.466297 -0.698787 7 1 0 -1.764987 1.129720 -1.018394 8 1 0 -1.386754 -1.063982 -0.709551 9 1 0 -1.027296 -1.655401 0.904920 10 1 0 -2.775024 -2.997177 0.060946 11 1 0 -3.490786 -1.994598 1.318869 12 1 0 -3.736508 -1.556443 -1.738417 13 6 0 -5.985147 -0.207220 -1.640220 14 1 0 -5.565065 -0.490765 -2.607471 15 1 0 -7.039076 -0.505901 -1.605454 16 1 0 -5.982294 0.886264 -1.584719 17 6 0 -5.755201 -0.442667 0.871466 18 1 0 -5.640119 0.631054 1.054247 19 1 0 -6.830008 -0.646701 0.925081 20 1 0 -5.254926 -0.964679 1.687008 21 6 0 -2.093138 0.360494 2.362120 22 1 0 -1.206484 -0.050285 2.858441 23 1 0 -2.234589 1.379716 2.720576 24 1 0 -2.946285 -0.227452 2.719773 25 6 0 -2.005584 2.795295 0.374731 26 1 0 -2.961433 3.191511 0.005602 27 1 0 -2.008187 2.959658 1.455009 28 6 0 -0.877645 3.617895 -0.281882 29 1 0 -0.971304 3.542898 -1.370766 30 1 0 -1.038746 4.673097 -0.025983 31 6 0 1.367831 2.715995 -0.782705 32 1 0 1.004655 2.640951 -1.809055 33 6 0 0.514505 3.204426 0.130586 34 6 0 0.837552 3.393039 1.586232 35 1 0 0.227849 2.735004 2.215921 36 1 0 1.882602 3.191391 1.820053 37 1 0 0.617631 4.420383 1.898495 38 6 0 2.768200 2.221139 -0.584291 39 1 0 3.130598 2.426214 0.426329 40 7 0 -5.781189 -3.883214 -0.703310 41 1 0 -5.245182 -4.497580 -1.316964 42 1 0 -5.781416 -4.272415 0.239753 43 1 0 -6.740960 -3.825992 -1.043771 44 1 0 -5.331468 -2.897733 -0.692297 45 1 0 3.435136 2.756684 -1.270713 46 6 0 2.868658 0.706814 -0.854224 47 1 0 2.170860 0.187688 -0.189685 48 1 0 2.529260 0.514241 -1.881851 49 6 0 4.252185 0.131599 -0.684515 50 6 0 5.291488 0.631688 -1.647089 51 1 0 5.563078 1.670939 -1.431488 52 1 0 6.208173 0.042042 -1.634380 53 1 0 4.899622 0.614143 -2.669768 54 6 0 4.477347 -0.772595 0.282800 55 1 0 3.640791 -1.071989 0.911123 56 6 0 5.763903 -1.441184 0.601687 57 1 0 5.996339 -1.378312 1.665082 58 1 0 6.607938 -1.055094 0.035138 59 17 0 5.684991 -3.222447 0.243662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617774 0.0887335 0.0724179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0664245154 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000064 -0.000065 -0.000017 Rot= 1.000000 -0.000079 0.000018 -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) = -1298.96090421 A.U. after 10 cycles NFock= 10 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 0.12118895D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003444 0.000024703 0.000020638 2 6 0.000018543 0.000067270 -0.000033029 3 6 -0.000031620 -0.000028186 0.000034519 4 6 0.000010108 0.000010650 0.000003594 5 6 -0.000030214 0.000014158 -0.000015084 6 6 0.000048355 0.000022262 -0.000008420 7 1 0.000005205 -0.000004940 -0.000025145 8 1 -0.000003471 -0.000000254 0.000016136 9 1 -0.000010813 0.000007805 -0.000006963 10 1 -0.000008568 0.000006419 0.000006813 11 1 0.000017523 -0.000005611 -0.000041969 12 1 -0.000026390 0.000003273 0.000063394 13 6 0.000094802 -0.000256178 -0.000096801 14 1 -0.000063967 0.000011760 0.000088806 15 1 0.000044070 0.000024113 -0.000002646 16 1 -0.000044492 0.000209266 0.000013176 17 6 0.000005732 -0.000007678 0.000008969 18 1 -0.000004160 -0.000021423 -0.000003796 19 1 0.000029853 -0.000012314 -0.000005887 20 1 -0.000017851 0.000026643 -0.000026020 21 6 0.000101389 0.000045893 -0.000002345 22 1 0.000015190 0.000022642 0.000015458 23 1 0.000004053 -0.000030718 -0.000006676 24 1 -0.000096152 -0.000061803 0.000013601 25 6 -0.000000649 -0.000018130 0.000004122 26 1 -0.000014792 0.000005399 -0.000008477 27 1 -0.000001143 -0.000001543 0.000009973 28 6 0.000002590 0.000009579 0.000002454 29 1 0.000002441 0.000002770 -0.000000272 30 1 -0.000001054 -0.000010261 -0.000004533 31 6 -0.000000271 0.000000434 -0.000050812 32 1 0.000041929 -0.000014139 0.000111206 33 6 0.000015196 -0.000002904 0.000034732 34 6 -0.000057851 0.000021775 0.000061749 35 1 0.000059614 0.000079358 -0.000063111 36 1 -0.000041631 0.000004515 -0.000012057 37 1 0.000027896 -0.000137208 -0.000049524 38 6 -0.000001900 -0.000004556 0.000010239 39 1 -0.000025321 -0.000002195 -0.000040759 40 7 0.000059116 -0.000296958 -0.000028892 41 1 -0.000080803 0.000124463 0.000117118 42 1 -0.000039224 0.000036919 -0.000117636 43 1 -0.000017468 -0.000005981 0.000043338 44 1 0.000053290 0.000093331 -0.000027042 45 1 -0.000016442 -0.000025423 0.000011001 46 6 0.000012734 0.000012615 -0.000011077 47 1 0.000008580 0.000013816 -0.000011260 48 1 0.000013873 -0.000001987 0.000020215 49 6 -0.000030883 0.000063060 -0.000043708 50 6 0.000035477 0.000110544 -0.000090924 51 1 -0.000038993 -0.000193134 -0.000038733 52 1 -0.000077396 0.000048677 -0.000039891 53 1 0.000067397 0.000008694 0.000192088 54 6 -0.000026034 0.000043735 -0.000028777 55 1 -0.000004230 -0.000012529 0.000000187 56 6 -0.000036689 0.000024955 -0.000074345 57 1 0.000039304 0.000000512 0.000152445 58 1 0.000053722 0.000049209 -0.000028342 59 17 -0.000034066 -0.000095164 -0.000011024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296958 RMS 0.000058231 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 = 0.10874 NET REACTION COORDINATE UP TO THIS POINT = 31.50230 # 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 -5.202890 -0.772724 -0.486627 2 6 0 -1.911979 1.337967 0.043520 3 6 0 -1.944754 0.279186 0.867751 4 6 0 -1.773496 -1.113658 0.311654 5 6 0 -3.065291 -1.968149 0.308564 6 6 0 -4.059245 -1.467112 -0.699977 7 1 0 -1.763929 1.131222 -1.017666 8 1 0 -1.384993 -1.062334 -0.710534 9 1 0 -1.025155 -1.654700 0.903434 10 1 0 -2.771627 -2.997319 0.058282 11 1 0 -3.488165 -1.996550 1.317017 12 1 0 -3.734550 -1.556013 -1.739628 13 6 0 -5.984471 -0.209798 -1.640924 14 1 0 -5.564101 -0.492269 -2.608174 15 1 0 -7.038024 -0.509667 -1.606570 16 1 0 -5.983361 0.884078 -1.584748 17 6 0 -5.754938 -0.446920 0.870683 18 1 0 -5.643589 0.627181 1.053461 19 1 0 -6.829035 -0.654647 0.924527 20 1 0 -5.252768 -0.967269 1.686061 21 6 0 -2.092998 0.358989 2.362143 22 1 0 -1.205530 -0.049787 2.858618 23 1 0 -2.237129 1.377538 2.721272 24 1 0 -2.945062 -0.231407 2.718842 25 6 0 -2.005969 2.795522 0.376780 26 1 0 -2.962054 3.191473 0.007973 27 1 0 -2.008643 2.958962 1.457189 28 6 0 -0.878515 3.619245 -0.279233 29 1 0 -0.972445 3.545252 -1.368169 30 1 0 -1.039972 4.674134 -0.022309 31 6 0 1.366562 2.717168 -0.781388 32 1 0 1.002513 2.641287 -1.807191 33 6 0 0.513947 3.205905 0.132382 34 6 0 0.838267 3.395481 1.587521 35 1 0 0.225319 2.742113 2.218597 36 1 0 1.882225 3.188805 1.821543 37 1 0 0.623795 4.424441 1.897654 38 6 0 2.767065 2.222533 -0.584053 39 1 0 3.130196 2.427913 0.426142 40 7 0 -5.776589 -3.886528 -0.705627 41 1 0 -5.245055 -4.497220 -1.326469 42 1 0 -5.768268 -4.279740 0.235631 43 1 0 -6.739521 -3.829094 -1.037256 44 1 0 -5.328119 -2.900199 -0.694436 45 1 0 3.433488 2.757793 -1.271097 46 6 0 2.867366 0.708313 -0.853850 47 1 0 2.169473 0.189181 -0.189411 48 1 0 2.528192 0.515699 -1.881529 49 6 0 4.250833 0.133344 -0.684048 50 6 0 5.291297 0.636183 -1.644065 51 1 0 5.572943 1.669908 -1.416717 52 1 0 6.202548 0.038239 -1.641809 53 1 0 4.896136 0.634723 -2.665200 54 6 0 4.475454 -0.772629 0.281735 55 1 0 3.638489 -1.073803 0.908719 56 6 0 5.762182 -1.441065 0.600558 57 1 0 5.994907 -1.378375 1.664181 58 1 0 6.606229 -1.054733 0.033841 59 17 0 5.682740 -3.222607 0.242639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2615931 0.0887909 0.0724387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.1113962886 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000132 0.000041 0.000002 Rot= 1.000000 -0.000277 0.000037 -0.000157 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090584 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12058527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012473 0.000007473 0.000001060 2 6 -0.000006852 0.000029716 -0.000018773 3 6 0.000008449 -0.000030404 0.000019919 4 6 -0.000005571 -0.000008295 0.000000664 5 6 0.000003533 0.000003873 -0.000006862 6 6 -0.000010698 0.000033761 -0.000036494 7 1 -0.000000132 0.000000941 -0.000012290 8 1 0.000000112 -0.000000513 -0.000003937 9 1 0.000002936 -0.000002783 0.000005045 10 1 0.000000387 0.000003147 0.000000111 11 1 -0.000003274 -0.000001579 0.000011290 12 1 0.000003842 -0.000001321 0.000014012 13 6 0.000019443 0.000044028 0.000014286 14 1 -0.000004033 0.000000178 0.000000961 15 1 0.000007531 -0.000004526 0.000007576 16 1 -0.000003408 -0.000063237 -0.000000793 17 6 -0.000008942 0.000006031 0.000007650 18 1 -0.000001454 -0.000017304 0.000000618 19 1 0.000021620 -0.000005830 -0.000008060 20 1 -0.000004384 0.000014401 -0.000008064 21 6 -0.000019314 0.000000726 -0.000000991 22 1 0.000018758 -0.000010384 0.000001951 23 1 -0.000010644 0.000009303 0.000004636 24 1 0.000004313 -0.000001731 0.000012895 25 6 0.000002426 -0.000002308 0.000000199 26 1 -0.000013075 0.000007196 -0.000005598 27 1 -0.000002739 0.000000226 0.000013658 28 6 0.000007449 0.000010842 -0.000006510 29 1 0.000003765 0.000002865 0.000003781 30 1 -0.000000124 -0.000007158 -0.000005028 31 6 -0.000002600 -0.000000586 0.000007255 32 1 0.000000519 0.000003948 0.000002234 33 6 0.000005655 -0.000001901 0.000007586 34 6 -0.000009398 0.000013073 0.000000563 35 1 -0.000001032 0.000005267 -0.000012225 36 1 -0.000003411 0.000004377 -0.000003678 37 1 0.000006837 -0.000025966 -0.000001316 38 6 -0.000018678 -0.000013152 0.000004189 39 1 0.000004286 0.000000767 0.000015787 40 7 -0.000059155 -0.000000051 -0.000019514 41 1 -0.000025189 0.000006138 0.000015446 42 1 0.000003606 0.000019345 -0.000038889 43 1 0.000062800 -0.000026833 0.000020402 44 1 0.000010226 -0.000018314 0.000014857 45 1 0.000014737 0.000011661 -0.000015740 46 6 -0.000004650 -0.000008094 0.000007148 47 1 0.000013178 0.000011339 -0.000009978 48 1 0.000005156 -0.000001928 0.000005914 49 6 0.000004597 -0.000010215 0.000010919 50 6 -0.000022378 -0.000017992 0.000022183 51 1 -0.000000589 0.000029725 0.000011682 52 1 0.000013195 -0.000015547 -0.000000323 53 1 -0.000008725 -0.000007129 -0.000020809 54 6 -0.000001490 0.000013501 -0.000007108 55 1 0.000015260 0.000006646 -0.000011098 56 6 0.000011039 0.000009926 -0.000000475 57 1 -0.000007745 0.000005018 -0.000023093 58 1 -0.000029841 -0.000017286 0.000015732 59 17 0.000001397 0.000006929 -0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063237 RMS 0.000014775 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 = 0.12197 NET REACTION COORDINATE UP TO THIS POINT = 31.62427 # 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 -5.202324 -0.774084 -0.487003 2 6 0 -1.912137 1.338324 0.043723 3 6 0 -1.944932 0.279502 0.867991 4 6 0 -1.772928 -1.113333 0.311983 5 6 0 -3.064308 -1.968447 0.308390 6 6 0 -4.058252 -1.467685 -0.700338 7 1 0 -1.763577 1.131617 -1.017439 8 1 0 -1.384093 -1.061858 -0.710088 9 1 0 -1.024531 -1.654024 0.904061 10 1 0 -2.770004 -2.997422 0.057974 11 1 0 -3.487446 -1.997280 1.316754 12 1 0 -3.733156 -1.555977 -1.739914 13 6 0 -5.983962 -0.211168 -1.641268 14 1 0 -5.563233 -0.493034 -2.608513 15 1 0 -7.037362 -0.511691 -1.607279 16 1 0 -5.983411 0.882566 -1.584640 17 6 0 -5.754818 -0.449096 0.870304 18 1 0 -5.644107 0.624955 1.053512 19 1 0 -6.828763 -0.657472 0.923785 20 1 0 -5.252576 -0.969440 1.685628 21 6 0 -2.093730 0.359329 2.362367 22 1 0 -1.206181 -0.049066 2.859088 23 1 0 -2.238568 1.377794 2.721446 24 1 0 -2.945555 -0.231456 2.718929 25 6 0 -2.006623 2.795894 0.376934 26 1 0 -2.962608 3.191706 0.007571 27 1 0 -2.009950 2.959329 1.457389 28 6 0 -0.878946 3.619864 -0.278521 29 1 0 -0.972427 3.546058 -1.367501 30 1 0 -1.040641 4.674685 -0.021525 31 6 0 1.366343 2.718099 -0.780088 32 1 0 1.002555 2.642386 -1.806009 33 6 0 0.513425 3.206598 0.133510 34 6 0 0.837320 3.396029 1.588749 35 1 0 0.223338 2.743461 2.219633 36 1 0 1.880926 3.188274 1.823235 37 1 0 0.623891 4.425225 1.898658 38 6 0 2.766821 2.223439 -0.582541 39 1 0 3.129968 2.428934 0.427676 40 7 0 -5.774164 -3.888308 -0.708159 41 1 0 -5.243155 -4.497977 -1.330457 42 1 0 -5.764458 -4.282812 0.232498 43 1 0 -6.737432 -3.831042 -1.038603 44 1 0 -5.326090 -2.901912 -0.696104 45 1 0 3.433347 2.758574 -1.269675 46 6 0 2.866860 0.709162 -0.852134 47 1 0 2.169572 0.190256 -0.186974 48 1 0 2.526721 0.516353 -1.879443 49 6 0 4.250381 0.133993 -0.683654 50 6 0 5.289979 0.636832 -1.644437 51 1 0 5.572623 1.670164 -1.416353 52 1 0 6.200817 0.038105 -1.643867 53 1 0 4.893559 0.636640 -2.665095 54 6 0 4.475785 -0.772153 0.281674 55 1 0 3.639438 -1.073176 0.909424 56 6 0 5.762664 -1.440935 0.599045 57 1 0 5.996777 -1.377883 1.662250 58 1 0 6.606024 -1.055171 0.031102 59 17 0 5.682249 -3.222526 0.241830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2614954 0.0888099 0.0724440 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.1123920140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000038 0.000007 -0.000018 Rot= 1.000000 -0.000141 0.000022 -0.000088 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) = -1298.96090601 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12061516D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008530 0.000019870 -0.000002347 2 6 -0.000008087 -0.000001368 -0.000004312 3 6 -0.000000706 0.000001755 -0.000003155 4 6 0.000006000 0.000006551 0.000005437 5 6 0.000006044 0.000000352 -0.000000618 6 6 0.000033755 0.000001707 -0.000018838 7 1 -0.000003723 0.000002907 0.000014469 8 1 0.000000582 0.000001224 0.000007270 9 1 -0.000008333 0.000004287 -0.000005964 10 1 -0.000005938 0.000013019 0.000003714 11 1 0.000003611 -0.000001359 -0.000010764 12 1 0.000003065 -0.000003127 0.000013106 13 6 0.000003467 -0.000029351 0.000028694 14 1 0.000005059 -0.000004718 -0.000011929 15 1 0.000019108 0.000005456 0.000008868 16 1 -0.000012946 0.000012983 -0.000001359 17 6 -0.000002915 -0.000009796 0.000002142 18 1 -0.000002323 0.000011349 0.000002212 19 1 -0.000007214 -0.000006394 -0.000001053 20 1 -0.000000585 0.000007370 -0.000009251 21 6 0.000004619 -0.000016660 -0.000009515 22 1 0.000003169 0.000010033 -0.000001603 23 1 0.000004470 0.000013527 -0.000000140 24 1 -0.000009220 -0.000016219 0.000001890 25 6 -0.000005465 0.000003805 0.000002602 26 1 0.000013488 -0.000008428 0.000005797 27 1 0.000001169 -0.000002313 -0.000017681 28 6 -0.000002883 -0.000002959 0.000008348 29 1 -0.000001294 -0.000002080 0.000000427 30 1 -0.000000111 0.000000054 0.000002002 31 6 0.000005867 -0.000001577 -0.000005105 32 1 0.000005515 0.000001250 0.000009466 33 6 -0.000004833 0.000005945 0.000012664 34 6 -0.000020177 -0.000004357 -0.000009442 35 1 0.000003359 0.000000570 -0.000008844 36 1 0.000016222 -0.000006693 0.000001582 37 1 -0.000005621 0.000004569 0.000002666 38 6 0.000005527 0.000000861 0.000000761 39 1 -0.000006958 -0.000003127 -0.000012896 40 7 0.000005327 -0.000053555 -0.000036842 41 1 -0.000008222 0.000012477 0.000015017 42 1 -0.000006074 0.000006964 -0.000001680 43 1 -0.000002231 0.000001001 0.000013442 44 1 0.000003352 0.000021743 0.000002978 45 1 -0.000008746 -0.000007662 0.000007428 46 6 0.000010820 0.000012000 0.000001104 47 1 -0.000011618 -0.000007831 0.000008887 48 1 -0.000000511 0.000001472 -0.000005697 49 6 -0.000027487 0.000017575 -0.000010568 50 6 0.000046191 -0.000001342 -0.000017025 51 1 0.000009531 0.000006426 -0.000007880 52 1 -0.000026214 0.000023152 0.000000989 53 1 -0.000000107 -0.000001584 -0.000015049 54 6 0.000016252 -0.000029255 0.000021716 55 1 -0.000019981 -0.000013384 0.000023177 56 6 -0.000025758 -0.000004000 -0.000020266 57 1 0.000007784 0.000000419 0.000037316 58 1 0.000019111 0.000014134 -0.000012735 59 17 -0.000007656 -0.000007668 -0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053555 RMS 0.000012438 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 = 0.05563 NET REACTION COORDINATE UP TO THIS POINT = 31.67990 # 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 -5.200820 -0.776547 -0.487156 2 6 0 -1.911772 1.340422 0.044879 3 6 0 -1.944137 0.281448 0.868761 4 6 0 -1.770367 -1.111049 0.312590 5 6 0 -3.060713 -1.967543 0.308357 6 6 0 -4.054962 -1.467299 -0.700281 7 1 0 -1.762425 1.134070 -1.016119 8 1 0 -1.381144 -1.058921 -0.709262 9 1 0 -1.021645 -1.651004 0.904887 10 1 0 -2.765315 -2.996048 0.057425 11 1 0 -3.483956 -1.997464 1.316591 12 1 0 -3.728770 -1.553292 -1.739679 13 6 0 -5.982461 -0.213516 -1.641384 14 1 0 -5.559992 -0.492886 -2.608615 15 1 0 -7.035231 -0.516480 -1.609079 16 1 0 -5.984658 0.880268 -1.582978 17 6 0 -5.755626 -0.454958 0.870075 18 1 0 -5.647095 0.618981 1.055516 19 1 0 -6.829332 -0.665314 0.921753 20 1 0 -5.253650 -0.976118 1.685091 21 6 0 -2.094317 0.360692 2.362914 22 1 0 -1.207338 -0.047852 2.860489 23 1 0 -2.239559 1.379007 2.722302 24 1 0 -2.946596 -0.230234 2.718176 25 6 0 -2.007055 2.797852 0.378383 26 1 0 -2.963125 3.193368 0.009120 27 1 0 -2.010455 2.961025 1.458820 28 6 0 -0.879566 3.622332 -0.276745 29 1 0 -0.973423 3.549447 -1.365749 30 1 0 -1.041075 4.676984 -0.018752 31 6 0 1.365320 2.719961 -0.779511 32 1 0 1.001171 2.644889 -1.805291 33 6 0 0.512893 3.208449 0.134518 34 6 0 0.837351 3.396819 1.589724 35 1 0 0.223071 2.744296 2.220360 36 1 0 1.880889 3.188023 1.823820 37 1 0 0.624717 4.426034 1.900362 38 6 0 2.765649 2.224505 -0.582580 39 1 0 3.129434 2.430220 0.427228 40 7 0 -5.763701 -3.892355 -0.712490 41 1 0 -5.233000 -4.497935 -1.339157 42 1 0 -5.748980 -4.290471 0.226569 43 1 0 -6.728682 -3.837126 -1.038972 44 1 0 -5.318837 -2.904288 -0.699340 45 1 0 3.432054 2.758934 -1.270227 46 6 0 2.864788 0.710143 -0.851686 47 1 0 2.167254 0.191821 -0.186265 48 1 0 2.524326 0.517324 -1.878841 49 6 0 4.248053 0.134226 -0.683369 50 6 0 5.287957 0.636845 -1.644095 51 1 0 5.571184 1.669975 -1.415917 52 1 0 6.198511 0.037705 -1.643731 53 1 0 4.891419 0.637082 -2.664724 54 6 0 4.472911 -0.772507 0.281632 55 1 0 3.636304 -1.073419 0.909224 56 6 0 5.759478 -1.441942 0.598938 57 1 0 5.993247 -1.379893 1.662429 58 1 0 6.603291 -1.055932 0.031556 59 17 0 5.678503 -3.223316 0.240441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2612405 0.0889087 0.0724922 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.2634366987 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000201 -0.000009 -0.000012 Rot= 1.000000 -0.000185 0.000031 -0.000123 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) = -1298.96090604 A.U. after 10 cycles NFock= 10 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 0.12063667D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019828 0.000038579 0.000039546 2 6 0.000012280 0.000096737 -0.000036615 3 6 0.000000931 -0.000068484 0.000055326 4 6 0.000006503 0.000000972 0.000004905 5 6 -0.000034284 0.000002395 -0.000000756 6 6 -0.000005978 0.000021617 -0.000060226 7 1 0.000007905 -0.000003824 -0.000067016 8 1 0.000006749 -0.000002689 -0.000016456 9 1 0.000006367 -0.000000202 0.000000807 10 1 0.000015718 -0.000013841 -0.000005487 11 1 -0.000015286 0.000005321 0.000014403 12 1 0.000016754 -0.000001218 -0.000008551 13 6 -0.000004756 0.000039859 0.000025753 14 1 -0.000001396 0.000008117 -0.000002597 15 1 0.000033610 -0.000005191 0.000010321 16 1 0.000008708 -0.000081486 -0.000003583 17 6 -0.000025882 -0.000019392 0.000009291 18 1 0.000005816 -0.000020431 -0.000007210 19 1 0.000032524 -0.000000291 -0.000007278 20 1 0.000000052 0.000026066 -0.000021041 21 6 -0.000020348 -0.000000835 0.000050191 22 1 0.000011091 -0.000003221 -0.000001763 23 1 -0.000001279 0.000006177 -0.000007425 24 1 -0.000001611 -0.000009985 0.000022635 25 6 0.000015898 -0.000008186 0.000001377 26 1 -0.000016990 0.000006870 -0.000010691 27 1 -0.000002811 -0.000000087 0.000022005 28 6 0.000018646 0.000018192 0.000008912 29 1 0.000004071 -0.000000205 -0.000003121 30 1 0.000005221 -0.000028566 -0.000009613 31 6 0.000030394 -0.000013585 -0.000013283 32 1 -0.000001773 -0.000003667 -0.000030527 33 6 -0.000024539 0.000007273 0.000029541 34 6 -0.000004150 0.000026253 0.000032266 35 1 -0.000002949 0.000002030 -0.000005169 36 1 -0.000014456 0.000013148 -0.000005262 37 1 0.000010265 -0.000037350 -0.000008218 38 6 -0.000055662 0.000003140 -0.000022359 39 1 0.000019098 0.000008500 0.000066385 40 7 -0.000120408 -0.000013278 -0.000229634 41 1 -0.000070951 0.000031223 0.000044404 42 1 0.000015494 0.000062841 0.000020460 43 1 0.000184910 -0.000033279 0.000065449 44 1 -0.000020177 -0.000064268 0.000102549 45 1 0.000022315 0.000028508 -0.000029645 46 6 0.000000828 -0.000014757 0.000021441 47 1 0.000013817 -0.000002574 -0.000002203 48 1 -0.000006134 -0.000013257 -0.000034149 49 6 -0.000006449 -0.000011353 0.000011815 50 6 0.000003778 -0.000022697 0.000003552 51 1 0.000000499 0.000017631 0.000008789 52 1 -0.000027202 0.000009156 0.000002480 53 1 0.000005908 -0.000007363 -0.000008704 54 6 -0.000007962 0.000018098 0.000007725 55 1 0.000020137 0.000005873 -0.000010369 56 6 0.000046212 0.000010877 0.000024087 57 1 -0.000012775 0.000010669 -0.000062200 58 1 -0.000056274 -0.000029724 0.000034914 59 17 -0.000000186 0.000009163 -0.000010178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229634 RMS 0.000035682 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 = 0.14327 NET REACTION COORDINATE UP TO THIS POINT = 31.82317 # 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 -5.198776 -0.779783 -0.487674 2 6 0 -1.910674 1.340443 0.046518 3 6 0 -1.943614 0.280976 0.870153 4 6 0 -1.768271 -1.111172 0.313477 5 6 0 -3.057858 -1.968949 0.307562 6 6 0 -4.051932 -1.468663 -0.701254 7 1 0 -1.759852 1.134672 -1.014571 8 1 0 -1.378211 -1.058190 -0.708066 9 1 0 -1.019507 -1.650751 0.906105 10 1 0 -2.760992 -2.996925 0.055861 11 1 0 -3.481866 -2.000233 1.315483 12 1 0 -3.724834 -1.552649 -1.740573 13 6 0 -5.980501 -0.216099 -1.641493 14 1 0 -5.557175 -0.493437 -2.608905 15 1 0 -7.032893 -0.520487 -1.610194 16 1 0 -5.983958 0.877430 -1.581422 17 6 0 -5.754284 -0.460661 0.869729 18 1 0 -5.646630 0.613067 1.056563 19 1 0 -6.827743 -0.671925 0.920799 20 1 0 -5.252104 -0.982480 1.684168 21 6 0 -2.095365 0.359579 2.364367 22 1 0 -1.208581 -0.048741 2.862518 23 1 0 -2.241452 1.377721 2.723846 24 1 0 -2.947652 -0.231820 2.718893 25 6 0 -2.007471 2.797649 0.380594 26 1 0 -2.963862 3.192410 0.011223 27 1 0 -2.011321 2.960375 1.461144 28 6 0 -0.880646 3.623428 -0.273980 29 1 0 -0.974568 3.551385 -1.363036 30 1 0 -1.042765 4.677714 -0.015111 31 6 0 1.364535 2.722908 -0.778081 32 1 0 1.000368 2.648909 -1.803974 33 6 0 0.512009 3.209900 0.136717 34 6 0 0.836436 3.396801 1.592156 35 1 0 0.222893 2.742953 2.222080 36 1 0 1.880182 3.188908 1.825863 37 1 0 0.622856 4.425371 1.903943 38 6 0 2.764843 2.227352 -0.581728 39 1 0 3.128768 2.432092 0.428385 40 7 0 -5.757343 -3.895884 -0.720032 41 1 0 -5.226470 -4.499392 -1.348353 42 1 0 -5.741487 -4.296060 0.218103 43 1 0 -6.722168 -3.840947 -1.045985 44 1 0 -5.313642 -2.907670 -0.703697 45 1 0 3.431285 2.762334 -1.269033 46 6 0 2.863533 0.713066 -0.852063 47 1 0 2.165895 0.194436 -0.186978 48 1 0 2.522970 0.521085 -1.879434 49 6 0 4.246594 0.136553 -0.684137 50 6 0 5.286532 0.639246 -1.644749 51 1 0 5.569899 1.672285 -1.416168 52 1 0 6.196975 0.039992 -1.644534 53 1 0 4.890026 0.639866 -2.665391 54 6 0 4.471255 -0.770531 0.280555 55 1 0 3.634687 -1.071171 0.908277 56 6 0 5.757553 -1.440864 0.597289 57 1 0 5.992383 -1.377981 1.660248 58 1 0 6.601076 -1.056268 0.028827 59 17 0 5.674708 -3.222335 0.240382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610251 0.0889871 0.0725356 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.3658349518 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000190 -0.000002 -0.000080 Rot= 1.000000 -0.000356 0.000053 -0.000218 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) = -1298.96090649 A.U. after 9 cycles NFock= 9 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 0.12034187D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007389 0.000032629 -0.000024184 2 6 -0.000018495 -0.000109473 0.000062207 3 6 0.000005825 0.000086027 -0.000065984 4 6 0.000004271 0.000006184 -0.000002950 5 6 0.000029116 -0.000003321 0.000001546 6 6 0.000054931 -0.000005979 -0.000031975 7 1 -0.000011228 -0.000000152 0.000062391 8 1 -0.000003669 -0.000001288 0.000012979 9 1 -0.000009026 -0.000000893 -0.000002129 10 1 -0.000016030 0.000024133 0.000006110 11 1 0.000012346 -0.000003533 -0.000017952 12 1 0.000000345 -0.000008442 0.000018762 13 6 -0.000019160 -0.000039421 0.000040893 14 1 0.000008579 -0.000006084 -0.000014288 15 1 0.000031860 0.000007139 0.000008754 16 1 -0.000013349 0.000024376 -0.000004639 17 6 -0.000018519 -0.000014637 0.000023184 18 1 0.000002482 0.000019449 0.000011616 19 1 -0.000025510 -0.000011924 -0.000001540 20 1 -0.000003924 0.000021672 -0.000012422 21 6 -0.000009011 -0.000013911 -0.000046884 22 1 0.000001199 0.000012742 -0.000002185 23 1 0.000009717 0.000018097 0.000003686 24 1 0.000005852 -0.000010202 -0.000015643 25 6 -0.000007484 0.000000621 0.000003440 26 1 0.000001664 -0.000004596 0.000003032 27 1 0.000001482 -0.000004080 -0.000008338 28 6 -0.000000782 0.000004162 -0.000000726 29 1 -0.000002254 -0.000000188 -0.000001868 30 1 0.000000055 0.000004594 0.000000826 31 6 -0.000005771 0.000004456 0.000028783 32 1 -0.000002168 0.000003102 0.000000808 33 6 0.000015669 -0.000001742 -0.000005777 34 6 -0.000004277 -0.000000900 -0.000029349 35 1 -0.000012274 -0.000013096 0.000002698 36 1 0.000022865 -0.000007070 0.000001626 37 1 -0.000008817 0.000018127 0.000010061 38 6 0.000009790 -0.000019438 0.000020142 39 1 -0.000010522 -0.000004232 -0.000024444 40 7 0.000061608 -0.000089315 -0.000015510 41 1 0.000030267 0.000008479 -0.000010508 42 1 -0.000043993 -0.000012629 0.000026197 43 1 -0.000091939 0.000007051 0.000019718 44 1 0.000023831 0.000060545 -0.000030204 45 1 -0.000002884 -0.000008251 0.000004229 46 6 0.000006732 0.000008281 -0.000000363 47 1 0.000007352 0.000011198 -0.000009409 48 1 0.000011167 0.000001783 0.000019339 49 6 -0.000011006 0.000004094 -0.000002822 50 6 0.000002860 0.000001596 0.000003347 51 1 -0.000001728 -0.000003853 -0.000002358 52 1 -0.000006812 0.000002666 0.000001261 53 1 0.000003598 -0.000003626 -0.000006685 54 6 0.000022186 -0.000008831 -0.000004364 55 1 0.000005039 -0.000002112 0.000002904 56 6 -0.000065302 0.000015500 -0.000073908 57 1 0.000015933 0.000006713 0.000103345 58 1 0.000022004 0.000026734 -0.000023964 59 17 -0.000012078 -0.000028929 -0.000010513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109473 RMS 0.000025390 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 = 0.13729 NET REACTION COORDINATE UP TO THIS POINT = 31.96046 # 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 -5.198551 -0.780372 -0.487759 2 6 0 -1.911217 1.340675 0.046527 3 6 0 -1.943146 0.281094 0.869660 4 6 0 -1.767596 -1.110837 0.312563 5 6 0 -3.056926 -1.968931 0.306832 6 6 0 -4.051377 -1.468734 -0.701611 7 1 0 -1.761032 1.135161 -1.014540 8 1 0 -1.377829 -1.057509 -0.709035 9 1 0 -1.018590 -1.650406 0.904858 10 1 0 -2.759981 -2.996765 0.054875 11 1 0 -3.480594 -2.000544 1.314827 12 1 0 -3.724355 -1.552295 -1.740942 13 6 0 -5.980474 -0.216537 -1.641321 14 1 0 -5.556985 -0.493321 -2.608831 15 1 0 -7.032680 -0.521327 -1.610062 16 1 0 -5.984446 0.877072 -1.580948 17 6 0 -5.754506 -0.462029 0.869735 18 1 0 -5.646851 0.611633 1.057297 19 1 0 -6.828020 -0.673402 0.920343 20 1 0 -5.252477 -0.984257 1.683996 21 6 0 -2.094404 0.359206 2.363774 22 1 0 -1.207718 -0.049551 2.861632 23 1 0 -2.240009 1.377283 2.723751 24 1 0 -2.946803 -0.232100 2.718018 25 6 0 -2.007945 2.797802 0.380953 26 1 0 -2.964309 3.192704 0.011692 27 1 0 -2.011753 2.960246 1.461533 28 6 0 -0.880991 3.623662 -0.273414 29 1 0 -0.974836 3.551828 -1.362496 30 1 0 -1.043096 4.677912 -0.014347 31 6 0 1.364437 2.723528 -0.777395 32 1 0 1.000545 2.650094 -1.803440 33 6 0 0.511630 3.210018 0.137381 34 6 0 0.835624 3.396023 1.593020 35 1 0 0.222744 2.740785 2.222235 36 1 0 1.879622 3.189154 1.826666 37 1 0 0.620700 4.424063 1.905788 38 6 0 2.764716 2.227887 -0.580899 39 1 0 3.128350 2.432222 0.429360 40 7 0 -5.755199 -3.897474 -0.720641 41 1 0 -5.222905 -4.500228 -1.348454 42 1 0 -5.739725 -4.297480 0.217567 43 1 0 -6.720124 -3.843829 -1.047009 44 1 0 -5.312621 -2.908481 -0.704470 45 1 0 3.431340 2.763141 -1.267817 46 6 0 2.863461 0.713748 -0.851797 47 1 0 2.165609 0.194968 -0.187088 48 1 0 2.523174 0.522130 -1.879281 49 6 0 4.246386 0.137021 -0.683687 50 6 0 5.286359 0.638785 -1.644676 51 1 0 5.568256 1.672680 -1.418340 52 1 0 6.197518 0.040674 -1.642468 53 1 0 4.890566 0.636536 -2.665572 54 6 0 4.470806 -0.769674 0.281389 55 1 0 3.634115 -1.069836 0.909156 56 6 0 5.756774 -1.440389 0.598392 57 1 0 5.990716 -1.378895 1.661856 58 1 0 6.600835 -1.055075 0.031044 59 17 0 5.673970 -3.221648 0.239225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2610174 0.0890069 0.0725468 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.4229550707 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000041 -0.000032 0.000026 Rot= 1.000000 -0.000091 0.000017 -0.000061 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090668 A.U. after 9 cycles NFock= 9 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 0.12057370D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013269 0.000016553 0.000011674 2 6 0.000010780 0.000086866 -0.000051208 3 6 -0.000005498 -0.000075418 0.000047002 4 6 -0.000002134 -0.000004685 0.000000570 5 6 0.000004650 0.000007443 -0.000001004 6 6 -0.000019728 0.000014584 -0.000010658 7 1 0.000007376 0.000001646 -0.000050656 8 1 0.000004140 0.000000408 -0.000009074 9 1 0.000005329 0.000000741 0.000002324 10 1 0.000006349 -0.000005832 -0.000003404 11 1 -0.000009502 0.000002178 0.000015511 12 1 0.000006574 0.000001806 -0.000012174 13 6 0.000015806 0.000029425 0.000009356 14 1 -0.000003939 -0.000007505 -0.000013044 15 1 -0.000006750 -0.000009490 -0.000001631 16 1 -0.000001863 -0.000037712 0.000006454 17 6 0.000007717 0.000003799 0.000004281 18 1 -0.000011105 -0.000015297 -0.000004289 19 1 0.000017138 -0.000002980 -0.000001281 20 1 -0.000004224 0.000007909 -0.000003780 21 6 -0.000011391 0.000019988 0.000029562 22 1 0.000026157 -0.000008791 0.000009816 23 1 -0.000005019 -0.000009685 -0.000007234 24 1 -0.000020661 -0.000017025 0.000026558 25 6 0.000000012 -0.000000025 -0.000000040 26 1 0.000002422 0.000000237 0.000000575 27 1 -0.000000326 0.000001960 -0.000001321 28 6 -0.000004367 -0.000003187 0.000004070 29 1 0.000001002 -0.000000561 0.000002258 30 1 0.000000898 -0.000001533 -0.000000137 31 6 0.000000193 0.000002219 -0.000007268 32 1 0.000003835 -0.000001248 0.000007646 33 6 -0.000009119 0.000002519 0.000007882 34 6 -0.000011608 0.000000972 0.000006024 35 1 0.000008676 0.000006053 -0.000009659 36 1 -0.000000145 -0.000000021 0.000001675 37 1 0.000002370 -0.000010052 -0.000001472 38 6 0.000001493 0.000006037 -0.000002304 39 1 -0.000000993 -0.000001403 -0.000002413 40 7 -0.000039888 0.000081456 -0.000039858 41 1 -0.000008564 -0.000029142 -0.000023358 42 1 0.000012594 0.000002093 0.000035958 43 1 0.000054729 -0.000007206 0.000000708 44 1 -0.000021443 -0.000048456 0.000023610 45 1 -0.000006202 -0.000004928 0.000005011 46 6 0.000001728 0.000001148 0.000004414 47 1 0.000000216 -0.000000424 -0.000001538 48 1 -0.000000661 0.000000900 -0.000003528 49 6 -0.000009375 0.000018649 -0.000013091 50 6 0.000003893 -0.000002395 0.000005567 51 1 0.000004400 0.000016160 0.000005347 52 1 0.000004623 -0.000003191 -0.000001037 53 1 -0.000006226 -0.000002820 -0.000022413 54 6 0.000011295 -0.000028044 0.000028346 55 1 -0.000004933 -0.000004679 0.000006759 56 6 0.000009476 -0.000010668 0.000027193 57 1 -0.000011049 0.000000443 -0.000050753 58 1 -0.000017037 -0.000018151 0.000011331 59 17 0.000004614 0.000038364 0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086866 RMS 0.000018439 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 = 0.04361 NET REACTION COORDINATE UP TO THIS POINT = 32.00407 # 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 -5.196526 -0.782537 -0.487000 2 6 0 -1.909351 1.342622 0.046413 3 6 0 -1.941994 0.282820 0.869841 4 6 0 -1.764715 -1.108916 0.312802 5 6 0 -3.053093 -1.968364 0.306874 6 6 0 -4.048163 -1.468521 -0.701196 7 1 0 -1.757274 1.137364 -1.014684 8 1 0 -1.374884 -1.055057 -0.708776 9 1 0 -1.015059 -1.647574 0.905181 10 1 0 -2.754942 -2.995771 0.054332 11 1 0 -3.476618 -2.000944 1.314932 12 1 0 -3.720484 -1.549736 -1.740531 13 6 0 -5.978826 -0.218340 -1.640317 14 1 0 -5.553669 -0.492479 -2.607871 15 1 0 -7.030502 -0.525709 -1.610856 16 1 0 -5.985203 0.875052 -1.577710 17 6 0 -5.753443 -0.467247 0.870676 18 1 0 -5.646581 0.606010 1.060638 19 1 0 -6.826816 -0.679248 0.920030 20 1 0 -5.252019 -0.991182 1.684253 21 6 0 -2.095223 0.360781 2.364000 22 1 0 -1.209627 -0.049412 2.863014 23 1 0 -2.240107 1.378889 2.723871 24 1 0 -2.948987 -0.229347 2.717266 25 6 0 -2.007932 2.799592 0.380920 26 1 0 -2.964379 3.193682 0.010922 27 1 0 -2.012765 2.961956 1.461554 28 6 0 -0.881097 3.626317 -0.272399 29 1 0 -0.974810 3.555808 -1.361577 30 1 0 -1.043085 4.680290 -0.012035 31 6 0 1.364357 2.726595 -0.777035 32 1 0 1.000969 2.655210 -1.803348 33 6 0 0.511288 3.211687 0.138206 34 6 0 0.834451 3.394291 1.594507 35 1 0 0.223879 2.734821 2.221569 36 1 0 1.879132 3.190435 1.827690 37 1 0 0.615815 4.420548 1.910499 38 6 0 2.764192 2.229584 -0.580524 39 1 0 3.127609 2.432639 0.430025 40 7 0 -5.746041 -3.900831 -0.724434 41 1 0 -5.213154 -4.501396 -1.354174 42 1 0 -5.728477 -4.302736 0.213030 43 1 0 -6.711150 -3.848685 -1.050355 44 1 0 -5.305592 -2.911521 -0.706721 45 1 0 3.431482 2.764871 -1.266657 46 6 0 2.861583 0.715530 -0.852749 47 1 0 2.162652 0.197022 -0.188999 48 1 0 2.521722 0.525298 -1.880594 49 6 0 4.243785 0.137023 -0.684039 50 6 0 5.284408 0.636843 -1.645244 51 1 0 5.562663 1.672795 -1.423635 52 1 0 6.197399 0.041418 -1.638119 53 1 0 4.890633 0.628136 -2.666988 54 6 0 4.466766 -0.769703 0.281480 55 1 0 3.629393 -1.068605 0.908974 56 6 0 5.751935 -1.441452 0.599505 57 1 0 5.984215 -1.380985 1.663148 58 1 0 6.596921 -1.055888 0.033878 59 17 0 5.669607 -3.222041 0.238327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2608028 0.0891191 0.0726082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.6563884934 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000198 -0.000054 -0.000000 Rot= 1.000000 -0.000131 0.000025 -0.000092 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) = -1298.96090611 A.U. after 9 cycles NFock= 9 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 0.12052540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075292 0.000061787 -0.000033196 2 6 -0.000048533 -0.000220203 0.000125414 3 6 0.000034150 0.000189327 -0.000135322 4 6 0.000022379 0.000015341 0.000018485 5 6 -0.000000519 -0.000013165 -0.000000104 6 6 0.000122147 -0.000031738 -0.000085514 7 1 -0.000025216 0.000000807 0.000127418 8 1 -0.000003038 -0.000004308 0.000008793 9 1 -0.000020075 -0.000000726 -0.000007026 10 1 -0.000012730 0.000017071 0.000002027 11 1 0.000003422 -0.000002811 -0.000008672 12 1 0.000014871 -0.000020599 0.000001235 13 6 -0.000010984 -0.000077541 0.000068433 14 1 -0.000009977 0.000012816 -0.000002083 15 1 0.000095301 0.000025708 0.000022505 16 1 -0.000020944 0.000010103 -0.000015940 17 6 -0.000058452 -0.000029020 0.000047897 18 1 0.000010092 0.000023035 0.000006935 19 1 -0.000035197 -0.000007755 0.000002022 20 1 0.000012773 0.000033800 -0.000018745 21 6 0.000014211 -0.000098595 -0.000050098 22 1 -0.000064778 0.000054012 -0.000048037 23 1 0.000014990 0.000059323 0.000017668 24 1 0.000033163 0.000002497 -0.000030691 25 6 -0.000008122 0.000012539 0.000009736 26 1 0.000016762 -0.000013244 0.000006561 27 1 0.000002764 -0.000010685 -0.000025973 28 6 0.000023754 0.000020742 0.000014294 29 1 0.000005754 -0.000002905 0.000002985 30 1 0.000003676 -0.000017960 -0.000004760 31 6 0.000038802 -0.000015550 0.000013917 32 1 0.000000094 0.000001383 -0.000025287 33 6 -0.000011414 0.000018542 0.000036054 34 6 -0.000026537 0.000011638 -0.000004228 35 1 0.000001123 0.000009287 -0.000016557 36 1 0.000014032 -0.000004991 -0.000005991 37 1 0.000005434 -0.000008652 -0.000001622 38 6 -0.000034196 -0.000012920 -0.000004519 39 1 0.000003373 0.000000806 0.000025108 40 7 0.000056126 -0.000310227 -0.000150481 41 1 -0.000047160 0.000075555 0.000098861 42 1 -0.000060489 0.000026302 -0.000046620 43 1 -0.000013770 0.000014263 0.000083140 44 1 0.000040109 0.000173562 0.000008630 45 1 0.000013596 0.000009702 -0.000021489 46 6 0.000025906 0.000004746 0.000013791 47 1 -0.000004481 -0.000011008 0.000010342 48 1 0.000002487 -0.000011380 -0.000020723 49 6 -0.000031357 -0.000031719 0.000040519 50 6 0.000048385 -0.000006907 -0.000016673 51 1 0.000007056 -0.000026040 -0.000006433 52 1 -0.000055030 0.000039289 -0.000007785 53 1 0.000014306 0.000007799 0.000019645 54 6 -0.000022497 0.000060338 -0.000044488 55 1 0.000006697 -0.000007797 -0.000000876 56 6 -0.000025997 0.000042083 -0.000071086 57 1 0.000028969 0.000000907 0.000103298 58 1 0.000021523 0.000024417 -0.000013899 59 17 -0.000031440 -0.000061074 -0.000010793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310227 RMS 0.000051997 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 = 0.14451 NET REACTION COORDINATE UP TO THIS POINT = 32.14859 # 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 -5.196586 -0.784682 -0.487069 2 6 0 -1.910448 1.344109 0.048286 3 6 0 -1.941871 0.284525 0.871129 4 6 0 -1.763673 -1.107186 0.314271 5 6 0 -3.051475 -1.967364 0.307192 6 6 0 -4.046364 -1.467866 -0.701278 7 1 0 -1.758994 1.138860 -1.012512 8 1 0 -1.372925 -1.053248 -0.706942 9 1 0 -1.014403 -1.645540 0.907391 10 1 0 -2.752531 -2.994397 0.054263 11 1 0 -3.475609 -2.000839 1.314989 12 1 0 -3.717500 -1.547322 -1.740423 13 6 0 -5.979175 -0.220681 -1.640051 14 1 0 -5.553282 -0.492963 -2.607800 15 1 0 -7.030190 -0.529894 -1.611096 16 1 0 -5.987556 0.872528 -1.576496 17 6 0 -5.755915 -0.472433 0.870620 18 1 0 -5.653451 0.601215 1.061288 19 1 0 -6.828589 -0.688819 0.919156 20 1 0 -5.252715 -0.994655 1.684212 21 6 0 -2.095251 0.362442 2.364992 22 1 0 -1.208329 -0.044302 2.863911 23 1 0 -2.243659 1.380236 2.724799 24 1 0 -2.946653 -0.230679 2.718273 25 6 0 -2.008016 2.801242 0.382738 26 1 0 -2.964417 3.195875 0.013405 27 1 0 -2.012030 2.963543 1.463307 28 6 0 -0.881150 3.627685 -0.271273 29 1 0 -0.975448 3.557078 -1.360361 30 1 0 -1.043026 4.681669 -0.010959 31 6 0 1.363659 2.727011 -0.777195 32 1 0 0.999251 2.654902 -1.803175 33 6 0 0.511580 3.213256 0.138368 34 6 0 0.836470 3.397736 1.593917 35 1 0 0.222555 2.743302 2.222795 36 1 0 1.880105 3.188621 1.827100 37 1 0 0.623680 4.425916 1.907530 38 6 0 2.763577 2.229865 -0.581643 39 1 0 3.128425 2.434639 0.428045 40 7 0 -5.738618 -3.903560 -0.729882 41 1 0 -5.208729 -4.498932 -1.367127 42 1 0 -5.713349 -4.311350 0.204859 43 1 0 -6.706760 -3.852173 -1.047659 44 1 0 -5.300778 -2.912219 -0.710228 45 1 0 3.430281 2.763606 -1.269634 46 6 0 2.860145 0.715396 -0.851264 47 1 0 2.162174 0.198141 -0.185545 48 1 0 2.518775 0.523392 -1.878260 49 6 0 4.242471 0.137084 -0.684012 50 6 0 5.282921 0.639009 -1.644448 51 1 0 5.571268 1.669894 -1.412077 52 1 0 6.190753 0.035644 -1.648130 53 1 0 4.884773 0.645589 -2.664486 54 6 0 4.466366 -0.770469 0.280269 55 1 0 3.629696 -1.070260 0.908188 56 6 0 5.751985 -1.442254 0.596386 57 1 0 5.987225 -1.380048 1.659463 58 1 0 6.595785 -1.058403 0.027714 59 17 0 5.666981 -3.223708 0.239106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605580 0.0891633 0.0726200 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.6149505853 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000154 0.000057 -0.000082 Rot= 1.000000 -0.000114 0.000011 -0.000076 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) = -1298.96090615 A.U. after 10 cycles NFock= 10 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 0.12039832D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000849 0.000028175 0.000074232 2 6 0.000071907 0.000275557 -0.000138841 3 6 -0.000071165 -0.000199987 0.000180987 4 6 0.000015274 0.000013462 -0.000005304 5 6 -0.000044156 0.000015039 -0.000001304 6 6 -0.000008766 0.000005513 0.000012519 7 1 0.000023425 -0.000008308 -0.000144824 8 1 0.000005443 0.000000861 0.000001862 9 1 -0.000001050 0.000011979 -0.000012326 10 1 0.000008568 -0.000019335 0.000001030 11 1 0.000003078 0.000005062 -0.000032557 12 1 -0.000010475 0.000016995 0.000028474 13 6 0.000001955 -0.000098065 -0.000020260 14 1 -0.000005458 -0.000007276 -0.000002702 15 1 0.000013780 0.000005679 -0.000003973 16 1 -0.000014231 0.000085755 0.000010067 17 6 0.000025504 -0.000029143 -0.000023959 18 1 -0.000006184 -0.000029143 -0.000019546 19 1 0.000059619 0.000003776 -0.000010608 20 1 -0.000017496 0.000019505 -0.000024769 21 6 0.000019652 0.000083072 0.000050499 22 1 0.000068028 -0.000021910 0.000049800 23 1 0.000010377 -0.000041313 -0.000029691 24 1 -0.000076487 -0.000055718 0.000028579 25 6 0.000014863 -0.000022912 0.000000025 26 1 -0.000013149 0.000003502 -0.000010097 27 1 -0.000001106 0.000005550 0.000019407 28 6 -0.000014581 -0.000010822 0.000017544 29 1 -0.000007645 -0.000005390 -0.000018775 30 1 0.000002065 -0.000007991 -0.000001381 31 6 0.000009293 0.000002530 -0.000054430 32 1 0.000012332 -0.000018500 0.000021248 33 6 -0.000017666 -0.000001681 0.000010310 34 6 0.000010095 -0.000000082 0.000015317 35 1 -0.000023972 -0.000027642 0.000031316 36 1 0.000014152 0.000001154 0.000000600 37 1 -0.000008220 0.000020204 -0.000002548 38 6 -0.000014456 0.000023178 -0.000015474 39 1 0.000006237 0.000005449 0.000026708 40 7 -0.000113918 -0.000036840 -0.000230824 41 1 -0.000129186 0.000102731 0.000098957 42 1 0.000041089 0.000106323 -0.000014471 43 1 0.000229667 -0.000029254 0.000045826 44 1 -0.000042465 -0.000160026 0.000105697 45 1 -0.000006524 0.000003753 -0.000001470 46 6 0.000010452 0.000007671 0.000014645 47 1 -0.000007302 -0.000018402 0.000011366 48 1 -0.000014060 -0.000008618 -0.000040197 49 6 -0.000017698 0.000069875 -0.000051150 50 6 0.000048823 0.000029615 -0.000045031 51 1 -0.000008142 -0.000032801 -0.000019966 52 1 -0.000050691 0.000034352 0.000001740 53 1 0.000022961 -0.000012150 0.000037741 54 6 0.000027255 -0.000073832 0.000063595 55 1 -0.000014372 -0.000014022 0.000022509 56 6 -0.000005540 -0.000022255 0.000011602 57 1 -0.000000161 0.000013039 -0.000007985 58 1 -0.000005041 0.000003438 0.000000635 59 17 -0.000005381 0.000010622 -0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275557 RMS 0.000054629 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 = 0.13672 NET REACTION COORDINATE UP TO THIS POINT = 32.28531 # 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 -5.194138 -0.786999 -0.487965 2 6 0 -1.909281 1.344075 0.047750 3 6 0 -1.939537 0.282838 0.869053 4 6 0 -1.760846 -1.107681 0.309456 5 6 0 -3.047707 -1.969435 0.303415 6 6 0 -4.044402 -1.470507 -0.703459 7 1 0 -1.758646 1.140829 -1.013744 8 1 0 -1.372096 -1.051494 -0.712362 9 1 0 -1.009774 -1.646135 0.900120 10 1 0 -2.747937 -2.996074 0.049618 11 1 0 -3.470507 -2.003926 1.311668 12 1 0 -3.717392 -1.550257 -1.743054 13 6 0 -5.978521 -0.223582 -1.640198 14 1 0 -5.554418 -0.496961 -2.608292 15 1 0 -7.029633 -0.531997 -1.609279 16 1 0 -5.986221 0.869861 -1.577685 17 6 0 -5.750723 -0.473785 0.870238 18 1 0 -5.647898 0.599989 1.059704 19 1 0 -6.823247 -0.689919 0.920922 20 1 0 -5.246080 -0.995480 1.683258 21 6 0 -2.090619 0.357938 2.363316 22 1 0 -1.202358 -0.048762 2.860178 23 1 0 -2.239631 1.374900 2.725027 24 1 0 -2.940853 -0.236936 2.716840 25 6 0 -2.008520 2.800355 0.384998 26 1 0 -2.965653 3.194340 0.016855 27 1 0 -2.012175 2.960722 1.465880 28 6 0 -0.883122 3.629223 -0.268195 29 1 0 -0.977664 3.559794 -1.357373 30 1 0 -1.046238 4.682643 -0.006513 31 6 0 1.361688 2.729369 -0.775260 32 1 0 0.996581 2.656415 -1.800898 33 6 0 0.510099 3.215794 0.140681 34 6 0 0.835817 3.401028 1.596002 35 1 0 0.222143 2.746972 2.225669 36 1 0 1.879614 3.191937 1.828648 37 1 0 0.623266 4.429463 1.909145 38 6 0 2.761766 2.232405 -0.580329 39 1 0 3.127552 2.438155 0.428954 40 7 0 -5.737912 -3.905919 -0.730620 41 1 0 -5.206103 -4.503286 -1.363547 42 1 0 -5.716881 -4.310354 0.205294 43 1 0 -6.703933 -3.854343 -1.053254 44 1 0 -5.299106 -2.915650 -0.710900 45 1 0 3.427880 2.765497 -1.269483 46 6 0 2.857774 0.717525 -0.848604 47 1 0 2.160443 0.200871 -0.181560 48 1 0 2.515061 0.524622 -1.875157 49 6 0 4.240213 0.138941 -0.682479 50 6 0 5.279877 0.640549 -1.644084 51 1 0 5.567080 1.672094 -1.413595 52 1 0 6.188392 0.038384 -1.647013 53 1 0 4.881468 0.644857 -2.663980 54 6 0 4.464712 -0.769014 0.281538 55 1 0 3.628549 -1.068581 0.910360 56 6 0 5.750426 -1.441458 0.596150 57 1 0 5.987031 -1.379244 1.658853 58 1 0 6.593703 -1.057961 0.026459 59 17 0 5.664150 -3.222765 0.238743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2604121 0.0892502 0.0726604 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.7924792335 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000141 0.000004 -0.000024 Rot= 1.000000 -0.000250 0.000031 -0.000172 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) = -1298.96090677 A.U. after 10 cycles NFock= 10 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 0.12037020D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028951 0.000019334 -0.000041863 2 6 -0.000029974 -0.000056657 0.000039597 3 6 0.000030635 0.000036910 -0.000077057 4 6 -0.000007247 -0.000003823 -0.000002509 5 6 0.000005487 -0.000001372 -0.000006833 6 6 -0.000007481 0.000018400 -0.000063861 7 1 -0.000001101 -0.000000830 -0.000008335 8 1 0.000002607 -0.000005876 -0.000021068 9 1 0.000012215 -0.000008463 0.000014828 10 1 -0.000005861 0.000029633 -0.000000700 11 1 -0.000009394 -0.000000238 0.000016425 12 1 0.000034332 -0.000016671 -0.000042298 13 6 0.000057919 0.000022327 0.000094276 14 1 0.000025777 -0.000022888 -0.000075426 15 1 -0.000028366 -0.000027668 0.000014769 16 1 0.000000370 -0.000021213 0.000010582 17 6 -0.000045001 0.000008993 0.000079067 18 1 0.000007029 0.000001031 0.000017285 19 1 -0.000013606 -0.000015224 0.000007317 20 1 -0.000012166 0.000033365 -0.000016307 21 6 -0.000013133 -0.000005627 0.000043350 22 1 0.000002073 0.000015312 -0.000000199 23 1 0.000003865 -0.000009325 0.000001460 24 1 -0.000015360 -0.000001498 0.000019035 25 6 0.000001871 -0.000000748 0.000003555 26 1 -0.000015297 0.000006849 -0.000006577 27 1 -0.000000897 -0.000000172 0.000004217 28 6 0.000010377 0.000005933 -0.000009229 29 1 0.000001125 0.000000820 0.000003122 30 1 0.000000569 0.000007294 -0.000001569 31 6 0.000022142 -0.000006554 0.000012082 32 1 0.000006712 -0.000002042 0.000003413 33 6 0.000001331 0.000003147 0.000002268 34 6 -0.000002268 -0.000002570 0.000020549 35 1 0.000012921 0.000007030 -0.000004623 36 1 -0.000011294 0.000006157 0.000004253 37 1 0.000002235 -0.000018111 -0.000010840 38 6 0.000009518 -0.000010843 0.000012340 39 1 -0.000022601 -0.000010330 -0.000048265 40 7 0.000034888 0.000144290 -0.000075212 41 1 0.000156248 -0.000152208 -0.000141256 42 1 -0.000045030 -0.000117031 0.000224893 43 1 -0.000173985 0.000021508 0.000009401 44 1 0.000007419 0.000091474 -0.000020968 45 1 -0.000022331 -0.000030000 0.000025662 46 6 -0.000002030 -0.000001614 -0.000003696 47 1 0.000032801 0.000034211 -0.000033265 48 1 0.000025566 0.000008669 0.000048664 49 6 0.000004769 -0.000033102 0.000024090 50 6 -0.000018935 -0.000011487 0.000018701 51 1 -0.000008346 0.000008177 -0.000002869 52 1 -0.000004451 -0.000007360 0.000003599 53 1 0.000000047 -0.000006050 0.000005560 54 6 0.000001664 0.000051057 -0.000046798 55 1 0.000016688 0.000004542 -0.000013779 56 6 -0.000030526 0.000022445 -0.000048539 57 1 0.000000897 -0.000006348 0.000040164 58 1 -0.000008042 0.000003687 -0.000000516 59 17 -0.000006327 0.000001350 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224893 RMS 0.000040629 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 = 0.13555 NET REACTION COORDINATE UP TO THIS POINT = 32.42086 # 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 -5.192302 -0.786668 -0.487801 2 6 0 -1.910049 1.342595 0.047310 3 6 0 -1.937449 0.280638 0.867231 4 6 0 -1.759303 -1.109267 0.305848 5 6 0 -3.046165 -1.971101 0.300520 6 6 0 -4.043675 -1.471505 -0.705268 7 1 0 -1.761426 1.140592 -1.014580 8 1 0 -1.371985 -1.051988 -0.716520 9 1 0 -1.007365 -1.648342 0.894916 10 1 0 -2.746577 -2.997436 0.045679 11 1 0 -3.468137 -2.006219 1.309151 12 1 0 -3.718021 -1.551956 -1.745396 13 6 0 -5.977343 -0.222193 -1.638710 14 1 0 -5.555562 -0.496733 -2.607485 15 1 0 -7.029017 -0.528764 -1.605564 16 1 0 -5.982540 0.871145 -1.576670 17 6 0 -5.746792 -0.472674 0.871392 18 1 0 -5.639288 0.600515 1.061785 19 1 0 -6.820096 -0.684783 0.922952 20 1 0 -5.243182 -0.996839 1.683475 21 6 0 -2.086023 0.354114 2.361871 22 1 0 -1.197674 -0.054456 2.856536 23 1 0 -2.232594 1.370903 2.725143 24 1 0 -2.936527 -0.239652 2.716194 25 6 0 -2.009140 2.798598 0.386137 26 1 0 -2.966472 3.192927 0.018848 27 1 0 -2.012296 2.957754 1.467190 28 6 0 -0.884038 3.628473 -0.266553 29 1 0 -0.978649 3.560019 -1.355780 30 1 0 -1.047589 4.681615 -0.003870 31 6 0 1.361355 2.730689 -0.774668 32 1 0 0.996460 2.659188 -1.800545 33 6 0 0.509368 3.215281 0.141916 34 6 0 0.834639 3.398290 1.597696 35 1 0 0.225690 2.738443 2.225832 36 1 0 1.879853 3.195372 1.829214 37 1 0 0.615608 4.424365 1.913918 38 6 0 2.761507 2.233941 -0.580204 39 1 0 3.127064 2.438879 0.429234 40 7 0 -5.738079 -3.905406 -0.730442 41 1 0 -5.198445 -4.505888 -1.354619 42 1 0 -5.728335 -4.306098 0.207676 43 1 0 -6.701143 -3.855914 -1.063638 44 1 0 -5.300036 -2.913842 -0.711108 45 1 0 3.427406 2.767794 -1.268824 46 6 0 2.857736 0.719325 -0.849742 47 1 0 2.159856 0.202491 -0.183552 48 1 0 2.515665 0.527223 -1.876540 49 6 0 4.239788 0.140059 -0.682850 50 6 0 5.278698 0.636957 -1.647332 51 1 0 5.554196 1.674897 -1.432009 52 1 0 6.193255 0.044223 -1.637192 53 1 0 4.884486 0.621240 -2.668795 54 6 0 4.463737 -0.765163 0.283644 55 1 0 3.627233 -1.061930 0.913309 56 6 0 5.748258 -1.439261 0.599680 57 1 0 5.982632 -1.379219 1.663036 58 1 0 6.593176 -1.055818 0.032392 59 17 0 5.661082 -3.220145 0.239382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605463 0.0893055 0.0727110 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0677160266 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000101 -0.000098 -0.000021 Rot= 1.000000 -0.000092 0.000007 -0.000055 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090575 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11997162D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034334 -0.000001220 0.000046631 2 6 0.000058534 0.000276458 -0.000175095 3 6 -0.000072213 -0.000220966 0.000198184 4 6 0.000007780 -0.000003285 -0.000014246 5 6 0.000003647 0.000024935 -0.000020031 6 6 0.000017428 -0.000005134 0.000021350 7 1 0.000010474 -0.000004430 -0.000103428 8 1 -0.000002657 0.000001872 0.000019259 9 1 -0.000009801 0.000011296 -0.000002327 10 1 0.000000128 -0.000020459 0.000007701 11 1 0.000008604 0.000000627 -0.000015839 12 1 -0.000027948 0.000028932 0.000053317 13 6 -0.000091037 -0.000052924 0.000008048 14 1 0.000027812 -0.000033752 -0.000077723 15 1 0.000018113 0.000030653 -0.000020422 16 1 -0.000036286 0.000075018 0.000023651 17 6 0.000079088 0.000002316 -0.000011161 18 1 -0.000023543 -0.000013796 -0.000001286 19 1 0.000031799 -0.000014806 -0.000016805 20 1 -0.000020245 0.000011247 -0.000016067 21 6 0.000001041 0.000087662 -0.000023526 22 1 0.000109027 -0.000047077 0.000076361 23 1 -0.000008457 -0.000023325 -0.000017776 24 1 -0.000081257 -0.000057921 0.000033510 25 6 0.000003559 -0.000015994 0.000004162 26 1 -0.000005297 0.000002830 -0.000003209 27 1 -0.000002652 0.000009191 0.000011297 28 6 -0.000022247 -0.000014356 0.000013539 29 1 -0.000000814 -0.000004900 0.000001212 30 1 0.000002810 -0.000015445 -0.000004106 31 6 -0.000036869 0.000018404 -0.000014261 32 1 0.000011568 -0.000002182 0.000044218 33 6 0.000005344 -0.000014071 -0.000008016 34 6 -0.000009137 0.000012031 -0.000031222 35 1 -0.000022897 -0.000016479 0.000004623 36 1 0.000029400 -0.000008666 0.000000535 37 1 0.000004912 0.000004682 -0.000002692 38 6 0.000000936 -0.000000468 0.000004203 39 1 0.000002733 -0.000010172 0.000003274 40 7 -0.000167113 0.000067208 -0.000147989 41 1 -0.000155805 0.000128927 0.000112037 42 1 0.000096979 0.000096560 -0.000031538 43 1 0.000256747 -0.000029631 -0.000007432 44 1 -0.000027148 -0.000281774 0.000081738 45 1 0.000005521 0.000000550 -0.000003549 46 6 -0.000005251 0.000007681 0.000000752 47 1 -0.000000417 -0.000003096 -0.000004985 48 1 -0.000001914 0.000002686 -0.000003861 49 6 -0.000007509 0.000079329 -0.000060607 50 6 -0.000000781 0.000005180 -0.000015133 51 1 0.000013815 0.000003104 0.000013829 52 1 0.000003447 -0.000011051 -0.000004725 53 1 -0.000002425 0.000008702 -0.000012282 54 6 0.000041840 -0.000115714 0.000091000 55 1 0.000008438 -0.000007049 0.000007595 56 6 -0.000025857 0.000004001 -0.000000964 57 1 -0.000000849 0.000017029 -0.000000432 58 1 -0.000019184 -0.000005696 -0.000003454 59 17 -0.000008246 0.000036730 -0.000005837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281774 RMS 0.000059752 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 = 0.14310 NET REACTION COORDINATE UP TO THIS POINT = 32.56397 # 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 -5.192836 -0.788663 -0.489209 2 6 0 -1.909809 1.341769 0.047940 3 6 0 -1.938744 0.279547 0.867976 4 6 0 -1.759766 -1.110213 0.306573 5 6 0 -3.046473 -1.972238 0.299985 6 6 0 -4.043550 -1.472504 -0.706088 7 1 0 -1.759658 1.139894 -1.013905 8 1 0 -1.371456 -1.052720 -0.715371 9 1 0 -1.008332 -1.649203 0.896329 10 1 0 -2.746579 -2.998483 0.045023 11 1 0 -3.469006 -2.007816 1.308338 12 1 0 -3.717227 -1.552032 -1.745966 13 6 0 -5.977820 -0.224399 -1.640519 14 1 0 -5.554224 -0.497312 -2.609170 15 1 0 -7.029038 -0.532578 -1.608998 16 1 0 -5.985060 0.869051 -1.577338 17 6 0 -5.748517 -0.475911 0.869647 18 1 0 -5.644762 0.597705 1.059766 19 1 0 -6.821158 -0.691512 0.920931 20 1 0 -5.243571 -0.998293 1.681995 21 6 0 -2.089231 0.352756 2.362533 22 1 0 -1.200900 -0.054757 2.858569 23 1 0 -2.237641 1.369358 2.725495 24 1 0 -2.939597 -0.242159 2.715794 25 6 0 -2.009929 2.797611 0.386922 26 1 0 -2.967277 3.191425 0.019081 27 1 0 -2.013854 2.956685 1.468001 28 6 0 -0.884958 3.628050 -0.265078 29 1 0 -0.979170 3.559814 -1.354356 30 1 0 -1.048915 4.681049 -0.002217 31 6 0 1.360925 2.731344 -0.772781 32 1 0 0.996429 2.660029 -1.798746 33 6 0 0.508436 3.215187 0.143696 34 6 0 0.833202 3.397902 1.599566 35 1 0 0.221792 2.740073 2.227482 36 1 0 1.877704 3.192059 1.831933 37 1 0 0.616900 4.424764 1.915149 38 6 0 2.761187 2.235049 -0.578033 39 1 0 3.125974 2.438722 0.431938 40 7 0 -5.738604 -3.907049 -0.732441 41 1 0 -5.205267 -4.505601 -1.363515 42 1 0 -5.720224 -4.310516 0.204378 43 1 0 -6.704119 -3.855243 -1.057369 44 1 0 -5.299370 -2.916874 -0.712797 45 1 0 3.427429 2.770064 -1.265448 46 6 0 2.858354 0.720908 -0.849570 47 1 0 2.160183 0.202637 -0.184793 48 1 0 2.517430 0.530074 -1.877000 49 6 0 4.240648 0.142507 -0.682249 50 6 0 5.281027 0.643913 -1.643079 51 1 0 5.564441 1.677205 -1.415682 52 1 0 6.191340 0.044557 -1.641740 53 1 0 4.884961 0.643321 -2.663916 54 6 0 4.464189 -0.765315 0.282070 55 1 0 3.627302 -1.064977 0.909869 56 6 0 5.749381 -1.437956 0.598059 57 1 0 5.983709 -1.377828 1.661456 58 1 0 6.593744 -1.053172 0.030865 59 17 0 5.664206 -3.218693 0.237058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605409 0.0892634 0.0726793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9155631098 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000079 0.000050 0.000053 Rot= 1.000000 -0.000330 0.000059 -0.000195 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090750 A.U. after 9 cycles NFock= 9 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 0.11961210D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005226 0.000018544 -0.000015863 2 6 -0.000010056 -0.000014344 0.000011183 3 6 -0.000003415 0.000003933 0.000004181 4 6 -0.000002268 -0.000005724 0.000003242 5 6 0.000015603 0.000011678 0.000002944 6 6 -0.000002828 0.000013097 -0.000009117 7 1 -0.000000549 -0.000000249 0.000003763 8 1 -0.000000344 -0.000000213 -0.000000171 9 1 0.000001659 -0.000001329 0.000003040 10 1 0.000001327 -0.000004936 -0.000002290 11 1 0.000000208 -0.000002100 0.000004240 12 1 0.000004939 0.000002518 -0.000009485 13 6 0.000069856 0.000036514 -0.000018269 14 1 -0.000041563 0.000001212 0.000024667 15 1 0.000004694 -0.000009209 -0.000005402 16 1 -0.000015287 -0.000047483 0.000004729 17 6 0.000006575 0.000018135 0.000018671 18 1 -0.000012073 -0.000027537 -0.000000811 19 1 0.000016682 -0.000003523 -0.000003552 20 1 -0.000007924 0.000010885 0.000001231 21 6 -0.000009311 0.000006527 -0.000011643 22 1 0.000005880 0.000001561 -0.000005034 23 1 -0.000003736 -0.000006192 0.000002776 24 1 0.000008200 0.000004426 -0.000002242 25 6 -0.000005563 0.000000189 -0.000000129 26 1 -0.000001130 0.000002198 0.000000161 27 1 -0.000000893 -0.000000017 0.000000156 28 6 -0.000006581 -0.000003195 -0.000005006 29 1 -0.000000068 0.000000398 0.000000931 30 1 -0.000001817 0.000006839 0.000000919 31 6 -0.000008519 0.000004044 0.000007332 32 1 -0.000001511 0.000001165 0.000002271 33 6 0.000007148 -0.000003320 -0.000007855 34 6 0.000005557 -0.000006671 0.000002221 35 1 0.000004055 0.000001835 -0.000000043 36 1 -0.000006650 -0.000000614 -0.000000290 37 1 -0.000000339 0.000001774 0.000002263 38 6 0.000001528 -0.000001420 0.000005512 39 1 0.000001456 -0.000000323 0.000002265 40 7 -0.000015767 -0.000061573 0.000020614 41 1 -0.000025015 0.000011686 0.000037368 42 1 -0.000026720 0.000008905 -0.000085761 43 1 0.000046706 -0.000011587 0.000041256 44 1 0.000007274 0.000041261 -0.000018197 45 1 0.000004731 0.000002002 -0.000003034 46 6 0.000000167 -0.000006741 0.000003457 47 1 0.000000312 0.000002145 -0.000003824 48 1 0.000001480 0.000000837 0.000000002 49 6 0.000014242 -0.000013334 0.000016595 50 6 -0.000022759 0.000010400 0.000015039 51 1 -0.000009162 -0.000008308 0.000001185 52 1 0.000020494 -0.000012134 -0.000003741 53 1 -0.000001466 -0.000004195 0.000008308 54 6 -0.000004909 0.000020875 -0.000021857 55 1 0.000007292 0.000006190 -0.000011770 56 6 -0.000003709 -0.000003902 0.000004136 57 1 -0.000003937 -0.000000251 -0.000012734 58 1 -0.000000335 -0.000006420 -0.000000699 59 17 0.000003368 0.000015073 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085761 RMS 0.000015361 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 = 0.12376 NET REACTION COORDINATE UP TO THIS POINT = 32.68773 # 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 -5.192718 -0.789765 -0.489669 2 6 0 -1.910349 1.342027 0.048485 3 6 0 -1.939125 0.279837 0.868436 4 6 0 -1.759486 -1.109885 0.307103 5 6 0 -3.045880 -1.972317 0.299878 6 6 0 -4.042870 -1.472683 -0.706376 7 1 0 -1.759827 1.140201 -1.013294 8 1 0 -1.370717 -1.052251 -0.714658 9 1 0 -1.008153 -1.648648 0.897211 10 1 0 -2.745539 -2.998393 0.044690 11 1 0 -3.468721 -2.008366 1.308093 12 1 0 -3.716093 -1.551489 -1.746190 13 6 0 -5.977590 -0.225525 -1.641036 14 1 0 -5.553841 -0.497745 -2.609589 15 1 0 -7.028615 -0.534639 -1.610069 16 1 0 -5.985774 0.867808 -1.577308 17 6 0 -5.749188 -0.478101 0.869133 18 1 0 -5.646909 0.595528 1.059575 19 1 0 -6.821553 -0.695020 0.919977 20 1 0 -5.243959 -1.000069 1.681569 21 6 0 -2.089940 0.353052 2.362875 22 1 0 -1.201248 -0.053456 2.859012 23 1 0 -2.239652 1.369437 2.725849 24 1 0 -2.939619 -0.242816 2.715969 25 6 0 -2.010719 2.797864 0.387473 26 1 0 -2.967966 3.191672 0.019348 27 1 0 -2.014992 2.956890 1.468564 28 6 0 -0.885575 3.628429 -0.264155 29 1 0 -0.979611 3.560426 -1.353462 30 1 0 -1.049590 4.681396 -0.001120 31 6 0 1.360294 2.731538 -0.771708 32 1 0 0.995739 2.660103 -1.797647 33 6 0 0.507827 3.215516 0.144708 34 6 0 0.832726 3.398551 1.600511 35 1 0 0.219645 2.742710 2.228824 36 1 0 1.876655 3.190397 1.833267 37 1 0 0.618805 4.426166 1.915285 38 6 0 2.760648 2.235399 -0.577061 39 1 0 3.125399 2.438771 0.433018 40 7 0 -5.736054 -3.908497 -0.734548 41 1 0 -5.203802 -4.505360 -1.368060 42 1 0 -5.715311 -4.314043 0.201120 43 1 0 -6.702492 -3.857111 -1.056796 44 1 0 -5.297727 -2.917636 -0.714397 45 1 0 3.426839 2.770838 -1.264254 46 6 0 2.858128 0.721383 -0.849269 47 1 0 2.160237 0.202583 -0.184597 48 1 0 2.517058 0.530937 -1.876762 49 6 0 4.240632 0.143315 -0.682607 50 6 0 5.280864 0.646504 -1.642630 51 1 0 5.566679 1.678243 -1.411215 52 1 0 6.189970 0.045209 -1.644913 53 1 0 4.883569 0.651007 -2.662960 54 6 0 4.464576 -0.765473 0.280628 55 1 0 3.627876 -1.066090 0.908185 56 6 0 5.750087 -1.437888 0.595895 57 1 0 5.985684 -1.376458 1.658846 58 1 0 6.593843 -1.053970 0.027243 59 17 0 5.664247 -3.218930 0.237293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2604554 0.0892689 0.0726768 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8762690203 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000027 0.000038 -0.000038 Rot= 1.000000 -0.000132 0.000018 -0.000087 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) = -1298.96090749 A.U. after 9 cycles NFock= 9 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 0.12025476D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001262 0.000015763 0.000006662 2 6 0.000006793 0.000054723 -0.000044432 3 6 -0.000007332 -0.000042179 0.000020478 4 6 0.000002148 0.000003919 0.000002540 5 6 -0.000001094 0.000002587 -0.000004119 6 6 0.000026297 -0.000012905 -0.000023359 7 1 -0.000002130 0.000002717 -0.000014286 8 1 0.000001514 0.000000787 -0.000000490 9 1 -0.000001922 0.000001572 -0.000001610 10 1 -0.000001037 0.000001686 0.000001001 11 1 0.000000207 -0.000000688 -0.000002375 12 1 0.000007792 0.000003529 0.000006146 13 6 -0.000068118 -0.000004313 0.000081201 14 1 0.000046784 -0.000021429 -0.000078971 15 1 0.000029891 0.000014903 0.000010792 16 1 -0.000012950 -0.000000590 0.000000821 17 6 0.000004601 -0.000010762 0.000003175 18 1 -0.000002181 0.000017155 0.000005229 19 1 -0.000006786 -0.000008954 -0.000003718 20 1 -0.000000059 0.000007391 -0.000010875 21 6 -0.000005835 -0.000001112 0.000010111 22 1 0.000023740 -0.000002630 0.000015434 23 1 0.000004054 0.000009331 -0.000003117 24 1 -0.000025438 -0.000023279 0.000016296 25 6 -0.000000003 0.000001934 0.000002100 26 1 0.000002519 -0.000001876 0.000000696 27 1 -0.000000454 -0.000000061 -0.000004821 28 6 0.000000638 -0.000000068 0.000007108 29 1 0.000000373 -0.000001649 0.000001038 30 1 0.000000524 -0.000006317 -0.000001258 31 6 0.000000145 0.000000920 -0.000001980 32 1 0.000002196 0.000000201 0.000001598 33 6 -0.000007427 0.000000638 0.000006750 34 6 -0.000005650 0.000005656 -0.000007938 35 1 -0.000007094 -0.000010166 0.000004374 36 1 0.000009946 -0.000000356 0.000000028 37 1 -0.000003560 0.000003792 0.000000068 38 6 0.000005697 -0.000001315 0.000005724 39 1 -0.000006690 -0.000006322 -0.000016932 40 7 -0.000067678 0.000073680 -0.000117185 41 1 -0.000009887 -0.000002820 -0.000000638 42 1 0.000033745 0.000000949 0.000083706 43 1 0.000055558 -0.000001406 -0.000002160 44 1 -0.000016044 -0.000072197 0.000038364 45 1 -0.000006211 -0.000008845 0.000008631 46 6 -0.000006484 0.000004661 -0.000004954 47 1 0.000003512 0.000006545 -0.000006517 48 1 0.000006396 0.000004813 0.000019024 49 6 -0.000002717 0.000004720 -0.000001500 50 6 0.000005800 0.000001031 -0.000008308 51 1 -0.000000019 -0.000003346 -0.000005771 52 1 -0.000004605 0.000008116 0.000007111 53 1 0.000004417 -0.000004106 0.000001291 54 6 0.000006872 -0.000014158 0.000000288 55 1 0.000002276 -0.000000112 0.000002778 56 6 -0.000023399 0.000009217 -0.000036362 57 1 0.000010410 0.000006058 0.000053548 58 1 0.000003234 0.000014668 -0.000009899 59 17 -0.000004015 -0.000019697 -0.000010539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117185 RMS 0.000021859 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 = 0.05713 NET REACTION COORDINATE UP TO THIS POINT = 32.74486 # 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 -5.192349 -0.790654 -0.489848 2 6 0 -1.910389 1.342260 0.048665 3 6 0 -1.939220 0.280020 0.868661 4 6 0 -1.758991 -1.109608 0.307293 5 6 0 -3.045109 -1.972475 0.299617 6 6 0 -4.042076 -1.472912 -0.706682 7 1 0 -1.759568 1.140462 -1.013086 8 1 0 -1.369940 -1.051781 -0.714359 9 1 0 -1.007642 -1.648162 0.897571 10 1 0 -2.744331 -2.998397 0.044250 11 1 0 -3.468117 -2.008896 1.307747 12 1 0 -3.715002 -1.551121 -1.746440 13 6 0 -5.977434 -0.226380 -1.641069 14 1 0 -5.552958 -0.497646 -2.609778 15 1 0 -7.028182 -0.536188 -1.610500 16 1 0 -5.986484 0.866996 -1.576710 17 6 0 -5.749262 -0.479877 0.868995 18 1 0 -5.647184 0.593707 1.060175 19 1 0 -6.821636 -0.697058 0.919395 20 1 0 -5.244117 -1.002281 1.681200 21 6 0 -2.090643 0.353097 2.363112 22 1 0 -1.202470 -0.054071 2.859666 23 1 0 -2.239721 1.369584 2.726085 24 1 0 -2.941004 -0.242159 2.715767 25 6 0 -2.011091 2.798070 0.387611 26 1 0 -2.968286 3.191752 0.019219 27 1 0 -2.015671 2.957114 1.468695 28 6 0 -0.885825 3.628662 -0.263750 29 1 0 -0.979702 3.560811 -1.353071 30 1 0 -1.049794 4.681589 -0.000583 31 6 0 1.360232 2.732171 -0.771174 32 1 0 0.996050 2.661407 -1.797278 33 6 0 0.507451 3.215547 0.145264 34 6 0 0.831807 3.397513 1.601300 35 1 0 0.219664 2.739930 2.228741 36 1 0 1.876052 3.190773 1.833992 37 1 0 0.616174 4.424412 1.917175 38 6 0 2.760499 2.235884 -0.576322 39 1 0 3.124891 2.438711 0.433964 40 7 0 -5.734427 -3.909361 -0.735833 41 1 0 -5.201918 -4.506231 -1.369021 42 1 0 -5.713495 -4.314465 0.200148 43 1 0 -6.700605 -3.858128 -1.058555 44 1 0 -5.296197 -2.918721 -0.715370 45 1 0 3.426920 2.771628 -1.263014 46 6 0 2.858060 0.722017 -0.849201 47 1 0 2.159919 0.202987 -0.185007 48 1 0 2.517339 0.532042 -1.876850 49 6 0 4.240468 0.143801 -0.682273 50 6 0 5.280755 0.646326 -1.642537 51 1 0 5.564075 1.679330 -1.413942 52 1 0 6.191138 0.047036 -1.642011 53 1 0 4.884601 0.646896 -2.663295 54 6 0 4.464156 -0.764795 0.281213 55 1 0 3.627314 -1.065152 0.908691 56 6 0 5.749459 -1.437383 0.596782 57 1 0 5.984143 -1.377207 1.660109 58 1 0 6.593618 -1.052635 0.029273 59 17 0 5.664182 -3.218128 0.235943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2604484 0.0892803 0.0726846 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9124481769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000016 -0.000025 0.000029 Rot= 1.000000 -0.000093 0.000019 -0.000067 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090769 A.U. after 8 cycles NFock= 8 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 0.11983935D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024114 0.000000233 -0.000010255 2 6 -0.000007192 -0.000001971 0.000008672 3 6 0.000001111 -0.000004222 0.000000442 4 6 -0.000002488 -0.000001424 -0.000001770 5 6 0.000015899 0.000000058 -0.000001512 6 6 -0.000023979 0.000021968 0.000004021 7 1 0.000002633 -0.000000361 -0.000004132 8 1 -0.000002087 0.000000759 0.000004347 9 1 -0.000003508 0.000000035 -0.000001144 10 1 -0.000004980 0.000009160 0.000001711 11 1 0.000001460 -0.000001635 -0.000002008 12 1 0.000000175 0.000004349 0.000001833 13 6 0.000059102 0.000052628 -0.000010563 14 1 -0.000025516 0.000000903 0.000021264 15 1 -0.000011151 -0.000015450 -0.000001905 16 1 -0.000006737 -0.000052636 -0.000000400 17 6 0.000000633 0.000009958 0.000002093 18 1 -0.000009644 -0.000024405 -0.000005735 19 1 0.000020792 -0.000000490 -0.000000693 20 1 -0.000005237 0.000008202 -0.000000521 21 6 -0.000017246 0.000003873 -0.000012920 22 1 0.000014884 -0.000005667 0.000003003 23 1 -0.000003287 0.000005850 -0.000000612 24 1 0.000003544 -0.000004917 0.000002945 25 6 0.000000065 -0.000000661 -0.000000382 26 1 0.000003365 -0.000000982 0.000000436 27 1 0.000000909 0.000000100 -0.000001299 28 6 -0.000003873 -0.000002497 0.000004366 29 1 -0.000001153 -0.000000337 -0.000004353 30 1 0.000000186 0.000003489 0.000000769 31 6 0.000000273 0.000000152 0.000000756 32 1 -0.000001866 -0.000001117 -0.000006224 33 6 -0.000003359 -0.000000270 -0.000000683 34 6 0.000004650 -0.000010511 0.000005592 35 1 -0.000000836 -0.000001620 0.000003376 36 1 -0.000002403 0.000001369 -0.000000105 37 1 -0.000003139 0.000011016 0.000004487 38 6 0.000001351 0.000004863 0.000002054 39 1 0.000000803 0.000000591 0.000000599 40 7 0.000027906 -0.000005631 0.000043126 41 1 0.000032665 -0.000032609 -0.000025972 42 1 -0.000034154 -0.000005786 -0.000025749 43 1 -0.000035854 0.000002726 0.000022680 44 1 -0.000004030 0.000032500 -0.000016616 45 1 0.000000371 0.000001254 0.000000924 46 6 -0.000003220 0.000002479 -0.000001288 47 1 -0.000003139 -0.000003571 0.000002284 48 1 -0.000002378 0.000000024 -0.000004762 49 6 0.000001551 -0.000000588 0.000000217 50 6 -0.000001453 -0.000007536 0.000008180 51 1 0.000004774 0.000020051 0.000002875 52 1 0.000008547 -0.000005910 0.000003062 53 1 -0.000006623 -0.000000766 -0.000020336 54 6 -0.000000088 -0.000005192 0.000005951 55 1 -0.000005948 -0.000000911 0.000003505 56 6 0.000002843 -0.000010720 0.000016090 57 1 -0.000002546 0.000001026 -0.000017241 58 1 0.000003004 -0.000002026 -0.000000822 59 17 0.000001502 0.000012802 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059102 RMS 0.000012674 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 = 0.04166 NET REACTION COORDINATE UP TO THIS POINT = 32.78651 # 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 -5.191137 -0.791030 -0.488657 2 6 0 -1.910220 1.342495 0.048351 3 6 0 -1.938783 0.280310 0.868344 4 6 0 -1.757763 -1.109169 0.306930 5 6 0 -3.043358 -1.972667 0.298987 6 6 0 -4.040883 -1.472627 -0.706436 7 1 0 -1.758654 1.140705 -1.013336 8 1 0 -1.368644 -1.050966 -0.714642 9 1 0 -1.006218 -1.647406 0.897214 10 1 0 -2.742169 -2.998114 0.042606 11 1 0 -3.465944 -2.010254 1.307182 12 1 0 -3.713993 -1.549232 -1.746324 13 6 0 -5.976184 -0.225387 -1.639144 14 1 0 -5.552167 -0.495040 -2.607830 15 1 0 -7.026819 -0.536681 -1.609363 16 1 0 -5.986165 0.867666 -1.573012 17 6 0 -5.747580 -0.482148 0.870683 18 1 0 -5.642405 0.590467 1.064626 19 1 0 -6.820400 -0.696333 0.920132 20 1 0 -5.244470 -1.008074 1.681872 21 6 0 -2.091084 0.353441 2.362572 22 1 0 -1.204994 -0.057602 2.859695 23 1 0 -2.236349 1.370314 2.725852 24 1 0 -2.944054 -0.238419 2.714251 25 6 0 -2.011496 2.798295 0.387069 26 1 0 -2.968526 3.191754 0.018078 27 1 0 -2.016678 2.957514 1.468127 28 6 0 -0.885880 3.628857 -0.263641 29 1 0 -0.979334 3.561613 -1.353059 30 1 0 -1.049484 4.681733 0.000077 31 6 0 1.361244 2.734649 -0.770804 32 1 0 0.998852 2.667390 -1.797826 33 6 0 0.506932 3.214823 0.145941 34 6 0 0.828695 3.391181 1.603390 35 1 0 0.223003 2.723313 2.226443 36 1 0 1.874933 3.193713 1.835318 37 1 0 0.602402 4.413942 1.925610 38 6 0 2.761046 2.237448 -0.574978 39 1 0 3.123227 2.436092 0.437042 40 7 0 -5.729674 -3.911822 -0.737821 41 1 0 -5.190304 -4.508680 -1.365471 42 1 0 -5.716501 -4.315419 0.198521 43 1 0 -6.693918 -3.864335 -1.067523 44 1 0 -5.294396 -2.919203 -0.716557 45 1 0 3.429034 2.775860 -1.258129 46 6 0 2.858704 0.724371 -0.853483 47 1 0 2.157985 0.203290 -0.193447 48 1 0 2.521142 0.538540 -1.883068 49 6 0 4.240264 0.144613 -0.683616 50 6 0 5.282065 0.643660 -1.644004 51 1 0 5.552031 1.683551 -1.429877 52 1 0 6.199166 0.054791 -1.627684 53 1 0 4.893002 0.623542 -2.667675 54 6 0 4.461235 -0.762915 0.281740 55 1 0 3.622653 -1.061435 0.907939 56 6 0 5.745079 -1.436771 0.600970 57 1 0 5.974874 -1.379363 1.665225 58 1 0 6.591934 -1.050785 0.038438 59 17 0 5.661745 -3.216375 0.234991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2604780 0.0893351 0.0727288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1297689430 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000093 -0.000121 0.000037 Rot= 1.000000 -0.000112 0.000026 -0.000076 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) = -1298.96090452 A.U. after 10 cycles NFock= 10 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 0.12014910D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074503 0.000031591 -0.000003934 2 6 0.000027998 0.000035333 -0.000073797 3 6 0.000006638 -0.000012823 -0.000017165 4 6 0.000004504 0.000007659 0.000006231 5 6 -0.000006303 0.000003971 0.000003044 6 6 0.000134217 -0.000090426 -0.000063887 7 1 -0.000012263 0.000005996 0.000017359 8 1 0.000004930 -0.000001946 -0.000014880 9 1 0.000005940 -0.000004488 0.000003886 10 1 0.000016687 -0.000046613 -0.000010136 11 1 -0.000013438 0.000002246 0.000036032 12 1 0.000024281 -0.000013958 -0.000024866 13 6 -0.000371044 -0.000092731 0.000295880 14 1 0.000204752 -0.000068232 -0.000303935 15 1 0.000134818 0.000101698 0.000033168 16 1 -0.000030708 0.000067541 -0.000001181 17 6 -0.000002543 -0.000029771 0.000022933 18 1 -0.000001682 0.000092852 0.000016116 19 1 -0.000092249 -0.000020572 -0.000000902 20 1 0.000027127 0.000000720 -0.000007880 21 6 0.000048525 -0.000026075 0.000024135 22 1 0.000006815 0.000011872 0.000001332 23 1 -0.000007869 0.000037861 0.000005771 24 1 -0.000067612 -0.000054059 0.000037630 25 6 -0.000003300 0.000003633 0.000001197 26 1 -0.000006052 0.000003464 -0.000000585 27 1 -0.000001695 -0.000002370 0.000002318 28 6 0.000008435 0.000008034 -0.000000965 29 1 0.000002542 -0.000000110 0.000011440 30 1 -0.000001284 -0.000011176 -0.000002139 31 6 -0.000022897 0.000015944 0.000020963 32 1 0.000002917 0.000002054 0.000029627 33 6 0.000011037 -0.000006312 0.000015365 34 6 -0.000037241 0.000029140 0.000017255 35 1 0.000029967 0.000042839 -0.000037804 36 1 -0.000017279 -0.000000651 -0.000002017 37 1 0.000029119 -0.000078207 -0.000033231 38 6 0.000032021 -0.000023042 0.000028549 39 1 -0.000021785 -0.000014968 -0.000068425 40 7 -0.000212596 0.000268554 -0.000340469 41 1 -0.000096197 0.000057231 0.000043546 42 1 0.000198281 -0.000043325 0.000337383 43 1 0.000181814 0.000032175 -0.000124661 44 1 -0.000035947 -0.000274027 0.000091132 45 1 -0.000023317 -0.000034989 0.000024003 46 6 -0.000027458 -0.000000305 -0.000034123 47 1 0.000037410 0.000040319 -0.000037611 48 1 0.000031770 0.000007278 0.000094453 49 6 0.000023697 -0.000050783 0.000038482 50 6 0.000016773 0.000047411 -0.000060799 51 1 -0.000027433 -0.000156677 -0.000023136 52 1 -0.000067467 0.000049962 -0.000019817 53 1 0.000055262 0.000026965 0.000160456 54 6 -0.000017673 0.000076317 -0.000083545 55 1 0.000038640 0.000013372 -0.000035321 56 6 -0.000052699 0.000062091 -0.000112713 57 1 0.000035684 0.000004162 0.000160313 58 1 0.000003873 0.000030619 -0.000028502 59 17 -0.000033941 -0.000062268 -0.000011574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371044 RMS 0.000082950 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 = 0.14813 NET REACTION COORDINATE UP TO THIS POINT = 32.93464 # 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 -5.190715 -0.793126 -0.490129 2 6 0 -1.910024 1.342216 0.049143 3 6 0 -1.938209 0.279364 0.868363 4 6 0 -1.756872 -1.109712 0.306029 5 6 0 -3.042230 -1.973646 0.297924 6 6 0 -4.039803 -1.473969 -0.707686 7 1 0 -1.758844 1.141307 -1.012722 8 1 0 -1.368022 -1.050814 -0.715620 9 1 0 -1.004998 -1.648055 0.895816 10 1 0 -2.740703 -2.999073 0.041555 11 1 0 -3.464954 -2.011354 1.306109 12 1 0 -3.712742 -1.550706 -1.747540 13 6 0 -5.976426 -0.228415 -1.640727 14 1 0 -5.551531 -0.498070 -2.609714 15 1 0 -7.026805 -0.539580 -1.610617 16 1 0 -5.986769 0.864793 -1.575114 17 6 0 -5.747854 -0.484370 0.869045 18 1 0 -5.646962 0.589119 1.061324 19 1 0 -6.819988 -0.702714 0.919313 20 1 0 -5.242135 -1.007137 1.680681 21 6 0 -2.090025 0.351281 2.362824 22 1 0 -1.201890 -0.056125 2.859309 23 1 0 -2.239376 1.367497 2.726483 24 1 0 -2.940352 -0.244384 2.714847 25 6 0 -2.011788 2.797702 0.389140 26 1 0 -2.969173 3.191009 0.020889 27 1 0 -2.016636 2.955944 1.470336 28 6 0 -0.886955 3.629513 -0.261376 29 1 0 -0.980827 3.562821 -1.350779 30 1 0 -1.051352 4.682080 0.002980 31 6 0 1.359547 2.734745 -0.769844 32 1 0 0.995591 2.665450 -1.796143 33 6 0 0.506441 3.216424 0.147200 34 6 0 0.830420 3.396244 1.603612 35 1 0 0.219266 2.736579 2.229822 36 1 0 1.874966 3.190741 1.836014 37 1 0 0.613163 4.422245 1.921318 38 6 0 2.759829 2.238349 -0.575350 39 1 0 3.123819 2.439592 0.435384 40 7 0 -5.729451 -3.912203 -0.738883 41 1 0 -5.196648 -4.507691 -1.373324 42 1 0 -5.707499 -4.318567 0.196550 43 1 0 -6.696017 -3.861616 -1.060837 44 1 0 -5.292397 -2.921106 -0.717617 45 1 0 3.426469 2.775196 -1.260942 46 6 0 2.857487 0.724871 -0.850501 47 1 0 2.158460 0.204972 -0.187903 48 1 0 2.517912 0.536530 -1.878818 49 6 0 4.239601 0.146092 -0.682649 50 6 0 5.280946 0.648813 -1.641698 51 1 0 5.562813 1.682349 -1.413639 52 1 0 6.191973 0.050538 -1.639115 53 1 0 4.886428 0.648041 -2.663116 54 6 0 4.462023 -0.763091 0.280632 55 1 0 3.624387 -1.063436 0.907102 56 6 0 5.746735 -1.436462 0.597215 57 1 0 5.980317 -1.377032 1.660786 58 1 0 6.591718 -1.051799 0.030858 59 17 0 5.660971 -3.216962 0.235247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2603408 0.0893496 0.0727232 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0531963685 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000064 0.000103 -0.000044 Rot= 1.000000 -0.000176 0.000015 -0.000115 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) = -1298.96090788 A.U. after 9 cycles NFock= 9 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 0.11969756D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014813 0.000021048 -0.000003114 2 6 -0.000003005 -0.000001839 0.000005537 3 6 -0.000005532 -0.000001954 0.000007071 4 6 0.000001495 -0.000002053 0.000002980 5 6 0.000003894 0.000008647 0.000000249 6 6 0.000005454 0.000002981 -0.000024502 7 1 0.000001699 -0.000001168 -0.000006327 8 1 0.000002653 -0.000001529 -0.000006211 9 1 0.000003044 0.000000020 0.000002625 10 1 0.000004797 -0.000004524 -0.000002508 11 1 -0.000003008 0.000000622 0.000006819 12 1 0.000008263 -0.000001262 -0.000009472 13 6 0.000063387 -0.000010479 -0.000019991 14 1 -0.000030751 0.000002507 0.000025902 15 1 -0.000000810 -0.000008226 -0.000000140 16 1 -0.000010950 -0.000001701 0.000004310 17 6 -0.000009465 0.000005974 0.000023316 18 1 -0.000002371 -0.000018638 0.000000186 19 1 0.000012269 -0.000004975 -0.000003600 20 1 -0.000006952 0.000018363 -0.000007021 21 6 0.000002053 0.000006800 -0.000001658 22 1 0.000002981 0.000004437 -0.000003296 23 1 -0.000001609 -0.000005730 0.000001259 24 1 -0.000002283 -0.000005175 0.000002272 25 6 -0.000002714 -0.000002220 0.000002281 26 1 -0.000004587 0.000002156 -0.000001237 27 1 -0.000000492 -0.000000176 0.000001803 28 6 -0.000001947 0.000001665 -0.000003941 29 1 0.000000416 0.000000153 0.000002382 30 1 -0.000000064 0.000000967 -0.000000926 31 6 -0.000002576 0.000001933 0.000004965 32 1 0.000000930 -0.000000440 0.000004301 33 6 0.000006222 -0.000000935 -0.000002472 34 6 0.000002733 0.000000948 -0.000005530 35 1 -0.000003612 -0.000004703 0.000003310 36 1 0.000003477 -0.000001573 -0.000001074 37 1 -0.000000922 0.000004597 0.000002089 38 6 -0.000006178 -0.000003353 0.000002548 39 1 0.000002039 0.000001409 0.000007580 40 7 -0.000014967 -0.000077050 -0.000044017 41 1 -0.000030026 0.000021971 0.000040114 42 1 -0.000016531 0.000011253 -0.000037543 43 1 0.000039070 -0.000008474 0.000033973 44 1 0.000008041 0.000041274 0.000005398 45 1 0.000004995 0.000003027 -0.000007202 46 6 0.000011098 -0.000005953 0.000013017 47 1 0.000001096 0.000000988 -0.000000693 48 1 0.000001138 -0.000002440 -0.000007594 49 6 0.000005579 -0.000003798 0.000011964 50 6 -0.000019120 0.000000010 0.000015403 51 1 -0.000003283 0.000008885 0.000006857 52 1 0.000012864 -0.000013441 -0.000000952 53 1 -0.000003701 -0.000004252 -0.000007695 54 6 0.000010216 0.000003219 -0.000009126 55 1 0.000008841 0.000001391 -0.000006545 56 6 -0.000022578 0.000005227 -0.000019537 57 1 -0.000002930 0.000003365 0.000008756 58 1 -0.000005631 -0.000003532 -0.000003913 59 17 0.000002664 0.000015755 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077050 RMS 0.000013333 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 = 0.12552 NET REACTION COORDINATE UP TO THIS POINT = 33.06016 # 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 -5.190712 -0.794126 -0.491025 2 6 0 -1.910653 1.342013 0.049548 3 6 0 -1.938380 0.278689 0.868185 4 6 0 -1.756855 -1.110050 0.305028 5 6 0 -3.041988 -1.974344 0.296745 6 6 0 -4.039820 -1.474924 -0.708775 7 1 0 -1.759793 1.141721 -1.012508 8 1 0 -1.368221 -1.050527 -0.716686 9 1 0 -1.004694 -1.648493 0.894379 10 1 0 -2.740131 -2.999638 0.040193 11 1 0 -3.464718 -2.012355 1.304930 12 1 0 -3.712990 -1.551830 -1.748707 13 6 0 -5.976731 -0.229838 -1.641585 14 1 0 -5.552709 -0.500137 -2.610535 15 1 0 -7.027211 -0.540938 -1.610834 16 1 0 -5.986965 0.863412 -1.576508 17 6 0 -5.747481 -0.485040 0.868219 18 1 0 -5.647335 0.588594 1.059762 19 1 0 -6.819377 -0.704222 0.919065 20 1 0 -5.240991 -1.006810 1.679978 21 6 0 -2.089418 0.349747 2.362755 22 1 0 -1.200223 -0.056260 2.858478 23 1 0 -2.240418 1.365478 2.727015 24 1 0 -2.938370 -0.247676 2.715032 25 6 0 -2.012516 2.797311 0.390381 26 1 0 -2.970077 3.190688 0.022610 27 1 0 -2.017081 2.954962 1.471670 28 6 0 -0.888014 3.629693 -0.260069 29 1 0 -0.981950 3.563062 -1.349463 30 1 0 -1.052868 4.682166 0.004373 31 6 0 1.358332 2.734599 -0.768630 32 1 0 0.993797 2.664044 -1.794626 33 6 0 0.505658 3.217225 0.148296 34 6 0 0.830486 3.398842 1.604286 35 1 0 0.217684 2.741976 2.231883 36 1 0 1.874543 3.190914 1.836789 37 1 0 0.616066 4.426039 1.920209 38 6 0 2.758821 2.238640 -0.574453 39 1 0 3.123660 2.441455 0.435693 40 7 0 -5.729644 -3.913327 -0.740474 41 1 0 -5.197188 -4.508298 -1.375576 42 1 0 -5.707433 -4.320484 0.194457 43 1 0 -6.696476 -3.862701 -1.061591 44 1 0 -5.292698 -2.921863 -0.718714 45 1 0 3.424853 2.774563 -1.261413 46 6 0 2.856429 0.724802 -0.847559 47 1 0 2.158633 0.205572 -0.183131 48 1 0 2.515251 0.534968 -1.875116 49 6 0 4.238971 0.146695 -0.681443 50 6 0 5.279187 0.650912 -1.640937 51 1 0 5.564567 1.682651 -1.408713 52 1 0 6.188558 0.049925 -1.643373 53 1 0 4.882113 0.655944 -2.661419 54 6 0 4.462975 -0.763104 0.280831 55 1 0 3.626352 -1.064436 0.908132 56 6 0 5.748555 -1.435579 0.595321 57 1 0 5.984185 -1.375264 1.658411 58 1 0 6.592152 -1.050776 0.027013 59 17 0 5.663098 -3.216224 0.234608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602986 0.0893395 0.0727101 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9960714460 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000040 0.000034 -0.000021 Rot= 1.000000 -0.000153 0.000018 -0.000107 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) = -1298.96090785 A.U. after 9 cycles NFock= 9 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 0.12055118D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007735 0.000014810 -0.000010106 2 6 -0.000001395 -0.000004493 -0.000004655 3 6 0.000004460 0.000007726 -0.000014142 4 6 -0.000000900 0.000003721 -0.000002822 5 6 0.000005073 -0.000002703 -0.000002701 6 6 0.000041228 -0.000018842 -0.000010290 7 1 -0.000003858 0.000000827 0.000011110 8 1 -0.000001491 0.000000687 0.000004969 9 1 -0.000004212 0.000000181 -0.000001306 10 1 -0.000003434 0.000002901 0.000001694 11 1 0.000001839 -0.000002289 -0.000001302 12 1 0.000003635 -0.000000276 0.000000951 13 6 -0.000103526 0.000000583 0.000093667 14 1 0.000058009 -0.000019930 -0.000088596 15 1 0.000045473 0.000023236 0.000011297 16 1 -0.000008799 -0.000011297 -0.000001477 17 6 0.000006963 -0.000005013 0.000005053 18 1 -0.000006218 0.000017309 0.000004617 19 1 -0.000014711 -0.000005863 0.000000621 20 1 0.000000748 0.000000999 -0.000006151 21 6 0.000007067 -0.000007123 -0.000004728 22 1 0.000007504 0.000002638 0.000000238 23 1 -0.000000929 0.000012547 -0.000001513 24 1 -0.000015518 -0.000012778 0.000008327 25 6 -0.000000449 0.000000337 -0.000000090 26 1 0.000004167 -0.000002082 0.000000900 27 1 0.000000191 -0.000000318 -0.000002797 28 6 -0.000000504 -0.000001216 0.000007887 29 1 -0.000000728 -0.000000704 -0.000002903 30 1 0.000000132 -0.000002001 0.000000385 31 6 0.000007591 -0.000003182 0.000000298 32 1 0.000000633 0.000000626 -0.000004626 33 6 -0.000010373 0.000003004 0.000012471 34 6 -0.000011842 0.000003671 0.000016473 35 1 0.000012381 0.000010276 -0.000009397 36 1 -0.000007096 0.000003749 0.000000206 37 1 0.000001022 -0.000020021 -0.000007259 38 6 0.000001661 0.000000081 0.000001224 39 1 -0.000004677 -0.000002324 -0.000008691 40 7 -0.000054012 0.000107627 -0.000070614 41 1 -0.000003694 -0.000000038 -0.000005715 42 1 0.000036084 -0.000015436 0.000083415 43 1 0.000043071 0.000002707 -0.000016982 44 1 -0.000019319 -0.000088001 0.000010054 45 1 -0.000007475 -0.000005773 0.000007620 46 6 -0.000005656 0.000004510 -0.000005747 47 1 0.000003222 0.000002246 -0.000004514 48 1 0.000003712 0.000001936 0.000009321 49 6 -0.000010085 0.000001226 -0.000002498 50 6 0.000030086 0.000014990 -0.000025287 51 1 -0.000007816 -0.000039512 -0.000019492 52 1 -0.000033138 0.000032571 -0.000002437 53 1 0.000017285 -0.000002785 0.000040816 54 6 -0.000016220 0.000017035 -0.000007789 55 1 -0.000006124 -0.000000240 0.000002226 56 6 0.000020506 -0.000000869 0.000008282 57 1 0.000003786 -0.000004105 0.000000918 58 1 0.000005671 0.000003626 0.000005937 59 17 -0.000001263 -0.000019170 -0.000004354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107627 RMS 0.000022434 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 = 0.07080 NET REACTION COORDINATE UP TO THIS POINT = 33.13095 # 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 -5.189983 -0.794774 -0.491430 2 6 0 -1.910883 1.341877 0.049455 3 6 0 -1.937922 0.278333 0.867777 4 6 0 -1.756097 -1.110185 0.304185 5 6 0 -3.040981 -1.974852 0.295955 6 6 0 -4.039022 -1.475491 -0.709393 7 1 0 -1.760311 1.141931 -1.012682 8 1 0 -1.367730 -1.050259 -0.717601 9 1 0 -1.003647 -1.648579 0.893205 10 1 0 -2.738900 -3.000039 0.039207 11 1 0 -3.463553 -2.013113 1.304207 12 1 0 -3.712390 -1.552412 -1.749389 13 6 0 -5.976361 -0.230515 -1.641786 14 1 0 -5.552160 -0.500629 -2.610959 15 1 0 -7.026746 -0.541518 -1.610846 16 1 0 -5.986600 0.862749 -1.576626 17 6 0 -5.746634 -0.485814 0.867943 18 1 0 -5.646283 0.587815 1.059728 19 1 0 -6.818619 -0.704825 0.918841 20 1 0 -5.240114 -1.007859 1.679529 21 6 0 -2.088631 0.348925 2.362408 22 1 0 -1.199499 -0.057569 2.857816 23 1 0 -2.239161 1.364629 2.726990 24 1 0 -2.937788 -0.248260 2.714675 25 6 0 -2.013098 2.797034 0.390741 26 1 0 -2.970674 3.190343 0.022957 27 1 0 -2.017835 2.954345 1.472081 28 6 0 -0.888621 3.629780 -0.259272 29 1 0 -0.982387 3.563511 -1.348708 30 1 0 -1.053624 4.682141 0.005520 31 6 0 1.357926 2.735136 -0.767733 32 1 0 0.993638 2.665069 -1.793855 33 6 0 0.504999 3.217281 0.149212 34 6 0 0.829424 3.398224 1.605360 35 1 0 0.217638 2.739922 2.232373 36 1 0 1.873782 3.191783 1.837774 37 1 0 0.613365 4.424779 1.922048 38 6 0 2.758417 2.239224 -0.573486 39 1 0 3.122927 2.441439 0.436889 40 7 0 -5.729020 -3.913647 -0.740513 41 1 0 -5.195863 -4.509458 -1.374239 42 1 0 -5.707899 -4.319640 0.195098 43 1 0 -6.695229 -3.862937 -1.063310 44 1 0 -5.291701 -2.922681 -0.719140 45 1 0 3.424521 2.775699 -1.259917 46 6 0 2.856324 0.725573 -0.847523 47 1 0 2.158456 0.205888 -0.183550 48 1 0 2.515372 0.536294 -1.875236 49 6 0 4.238868 0.147419 -0.681407 50 6 0 5.278826 0.650914 -1.641494 51 1 0 5.561441 1.684033 -1.412567 52 1 0 6.189613 0.052255 -1.641168 53 1 0 4.882659 0.651568 -2.662248 54 6 0 4.462846 -0.762044 0.281187 55 1 0 3.626163 -1.062952 0.908615 56 6 0 5.748208 -1.434984 0.595823 57 1 0 5.983398 -1.375383 1.659050 58 1 0 6.592172 -1.050091 0.028119 59 17 0 5.662475 -3.215504 0.234098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2603056 0.0893573 0.0727227 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0626154204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000031 -0.000014 0.000006 Rot= 1.000000 -0.000085 0.000012 -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) = -1298.96090806 A.U. after 8 cycles NFock= 8 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 0.11970473D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010133 0.000000572 0.000000414 2 6 -0.000001551 0.000016607 -0.000010978 3 6 -0.000005394 -0.000020116 0.000013818 4 6 0.000001401 -0.000001521 0.000001693 5 6 0.000001950 0.000001269 -0.000004699 6 6 -0.000020035 0.000017194 -0.000001314 7 1 0.000000920 0.000001161 -0.000005272 8 1 0.000000182 0.000000449 0.000001790 9 1 -0.000001418 0.000001951 -0.000000378 10 1 -0.000003673 0.000009031 0.000002090 11 1 0.000001098 -0.000000516 -0.000006398 12 1 0.000003255 0.000004377 0.000003334 13 6 0.000066655 0.000015632 -0.000022658 14 1 -0.000027348 0.000006620 0.000031122 15 1 -0.000012168 -0.000016248 0.000000363 16 1 -0.000006240 -0.000018164 -0.000000382 17 6 0.000004488 0.000006038 0.000002263 18 1 -0.000007241 -0.000019369 -0.000003964 19 1 0.000022409 -0.000002364 -0.000001797 20 1 -0.000008000 0.000008690 -0.000005659 21 6 -0.000007502 0.000001479 -0.000003892 22 1 0.000011171 0.000000057 0.000004566 23 1 -0.000000433 -0.000000547 -0.000000578 24 1 -0.000002056 -0.000006506 0.000002992 25 6 -0.000000270 -0.000000043 0.000001450 26 1 0.000002156 -0.000000419 -0.000000089 27 1 0.000000086 0.000000086 -0.000003910 28 6 -0.000001555 -0.000001540 0.000002948 29 1 0.000000559 -0.000000744 0.000000532 30 1 0.000000537 -0.000001313 -0.000000363 31 6 0.000001482 -0.000000614 -0.000006558 32 1 0.000001296 -0.000001209 -0.000001693 33 6 -0.000007807 0.000001874 -0.000000850 34 6 0.000004312 -0.000004332 0.000000374 35 1 -0.000004442 -0.000008072 0.000006001 36 1 0.000002305 -0.000001092 0.000001378 37 1 -0.000002517 0.000013528 0.000004679 38 6 0.000000992 0.000004011 0.000001787 39 1 -0.000001298 -0.000002626 -0.000003852 40 7 0.000018795 -0.000051259 0.000012773 41 1 0.000004267 -0.000011440 0.000003773 42 1 -0.000026708 0.000003532 -0.000038011 43 1 -0.000013419 -0.000002128 0.000024685 44 1 0.000003928 0.000051254 -0.000002919 45 1 0.000000175 -0.000001513 0.000002697 46 6 -0.000002993 0.000002875 -0.000002011 47 1 -0.000003898 -0.000002059 0.000000623 48 1 0.000000082 0.000002168 0.000000872 49 6 -0.000003816 0.000004811 -0.000002292 50 6 -0.000003095 -0.000005687 0.000004771 51 1 0.000006854 0.000021225 0.000004668 52 1 0.000011838 -0.000008441 0.000003055 53 1 -0.000006915 -0.000000780 -0.000022181 54 6 0.000003695 -0.000010776 0.000009444 55 1 -0.000004608 -0.000002833 0.000004985 56 6 -0.000001049 -0.000000089 0.000003003 57 1 -0.000000386 -0.000000201 -0.000002978 58 1 0.000000760 0.000000032 -0.000000647 59 17 0.000000052 0.000008036 -0.000002622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066655 RMS 0.000011299 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 = 0.03954 NET REACTION COORDINATE UP TO THIS POINT = 33.17049 # 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 -5.188387 -0.794476 -0.490908 2 6 0 -1.910621 1.341249 0.048685 3 6 0 -1.937224 0.277276 0.866737 4 6 0 -1.754923 -1.110832 0.302329 5 6 0 -3.039520 -1.975929 0.294026 6 6 0 -4.038308 -1.475930 -0.710224 7 1 0 -1.759847 1.141793 -1.013608 8 1 0 -1.366902 -1.050132 -0.719560 9 1 0 -1.002011 -1.649228 0.890760 10 1 0 -2.737236 -3.000725 0.036181 11 1 0 -3.461465 -2.015220 1.302461 12 1 0 -3.712581 -1.552502 -1.750497 13 6 0 -5.975088 -0.229133 -1.640376 14 1 0 -5.552572 -0.499063 -2.609676 15 1 0 -7.025736 -0.540316 -1.608809 16 1 0 -5.985030 0.864090 -1.574586 17 6 0 -5.743110 -0.485704 0.869099 18 1 0 -5.639038 0.587211 1.062251 19 1 0 -6.815593 -0.701339 0.920367 20 1 0 -5.237843 -1.010481 1.679687 21 6 0 -2.087953 0.346983 2.361443 22 1 0 -1.200250 -0.062858 2.856737 23 1 0 -2.235144 1.362749 2.726982 24 1 0 -2.939083 -0.247722 2.712943 25 6 0 -2.013661 2.796222 0.390418 26 1 0 -2.971138 3.189282 0.022091 27 1 0 -2.019193 2.953171 1.471810 28 6 0 -0.888970 3.629487 -0.258509 29 1 0 -0.982309 3.564311 -1.348046 30 1 0 -1.053852 4.681612 0.007347 31 6 0 1.358547 2.737206 -0.767124 32 1 0 0.995862 2.670661 -1.794062 33 6 0 0.504263 3.216115 0.150283 34 6 0 0.826310 3.391278 1.607838 35 1 0 0.220083 2.723386 2.230465 36 1 0 1.872374 3.192733 1.839628 37 1 0 0.600870 4.414025 1.930833 38 6 0 2.758611 2.240323 -0.572073 39 1 0 3.120952 2.438286 0.439921 40 7 0 -5.728047 -3.914308 -0.739843 41 1 0 -5.188244 -4.512710 -1.365454 42 1 0 -5.716782 -4.316254 0.197314 43 1 0 -6.691574 -3.866235 -1.071542 44 1 0 -5.291880 -2.921788 -0.718849 45 1 0 3.426289 2.779436 -1.254904 46 6 0 2.856732 0.727555 -0.851713 47 1 0 2.156344 0.205853 -0.191923 48 1 0 2.518992 0.542347 -1.881211 49 6 0 4.238516 0.148137 -0.682632 50 6 0 5.279871 0.647793 -1.643145 51 1 0 5.549391 1.687825 -1.428813 52 1 0 6.197320 0.059306 -1.626890 53 1 0 4.890766 0.627675 -2.666861 54 6 0 4.460146 -0.759536 0.282327 55 1 0 3.621976 -1.058498 0.908761 56 6 0 5.744202 -1.432901 0.600746 57 1 0 5.974180 -1.376391 1.665264 58 1 0 6.590650 -1.046034 0.038181 59 17 0 5.661334 -3.212365 0.233242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2604702 0.0893990 0.0727676 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3402024043 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000037 -0.000137 0.000063 Rot= 1.000000 -0.000112 0.000022 -0.000071 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) = -1298.96090522 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12016941D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042846 0.000026809 -0.000041245 2 6 -0.000018371 -0.000108395 0.000055898 3 6 0.000041336 0.000109073 -0.000094453 4 6 -0.000000677 0.000007465 -0.000012361 5 6 0.000016514 -0.000012845 -0.000000436 6 6 0.000159952 -0.000092683 -0.000036022 7 1 -0.000011225 -0.000002415 0.000060119 8 1 -0.000010017 -0.000001032 0.000010341 9 1 -0.000013095 -0.000006115 0.000002048 10 1 -0.000003485 -0.000015695 -0.000001927 11 1 -0.000002499 -0.000004673 0.000019862 12 1 0.000003930 -0.000006398 -0.000015464 13 6 -0.000401036 0.000002498 0.000279849 14 1 0.000194360 -0.000065214 -0.000284574 15 1 0.000152137 0.000100821 0.000021768 16 1 -0.000019452 -0.000027310 -0.000002437 17 6 -0.000002182 -0.000002239 0.000040257 18 1 -0.000011320 0.000057440 0.000017551 19 1 -0.000072703 -0.000013316 0.000003374 20 1 0.000011778 0.000003233 -0.000003998 21 6 0.000046637 -0.000024743 -0.000044215 22 1 -0.000005453 0.000006651 -0.000022655 23 1 -0.000022052 0.000054672 0.000006796 24 1 -0.000037058 -0.000028020 0.000024613 25 6 -0.000004447 -0.000000220 0.000000117 26 1 0.000006713 -0.000001888 0.000004213 27 1 0.000002808 -0.000000981 0.000000333 28 6 0.000004183 0.000004465 0.000010825 29 1 0.000001523 0.000001296 0.000001542 30 1 0.000000906 -0.000006338 -0.000003139 31 6 0.000012291 -0.000001190 0.000025181 32 1 0.000003689 0.000002561 0.000012028 33 6 0.000007936 -0.000000305 0.000047645 34 6 -0.000069740 0.000009100 0.000038215 35 1 0.000051718 0.000077965 -0.000057642 36 1 -0.000014237 0.000004726 -0.000009071 37 1 0.000028963 -0.000104440 -0.000044429 38 6 -0.000002116 -0.000004456 -0.000002189 39 1 -0.000004774 0.000000122 -0.000009877 40 7 -0.000205859 0.000404675 -0.000185134 41 1 -0.000022502 0.000026261 -0.000014360 42 1 0.000145034 -0.000055827 0.000262626 43 1 0.000173598 0.000015787 -0.000085888 44 1 -0.000058167 -0.000362077 0.000023922 45 1 -0.000015503 -0.000014605 0.000002176 46 6 -0.000000272 0.000004198 -0.000009456 47 1 0.000019151 0.000011089 -0.000008045 48 1 0.000006488 -0.000003909 0.000015144 49 6 -0.000004207 0.000010246 -0.000008067 50 6 0.000071327 0.000065910 -0.000078127 51 1 -0.000035168 -0.000193683 -0.000038608 52 1 -0.000115552 0.000087980 -0.000038617 53 1 0.000064168 0.000023287 0.000199633 54 6 -0.000066136 0.000084116 -0.000050897 55 1 0.000002095 0.000002283 -0.000015639 56 6 0.000041813 -0.000017545 0.000042679 57 1 0.000019661 0.000002363 -0.000010545 58 1 0.000015090 0.000004756 0.000003508 59 17 -0.000013647 -0.000033294 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404675 RMS 0.000082053 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 = 0.14906 NET REACTION COORDINATE UP TO THIS POINT = 33.31955 # 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 -5.188698 -0.796323 -0.492159 2 6 0 -1.911206 1.340445 0.049753 3 6 0 -1.937150 0.275975 0.866919 4 6 0 -1.754873 -1.111803 0.301679 5 6 0 -3.039371 -1.977062 0.293066 6 6 0 -4.038045 -1.477132 -0.711307 7 1 0 -1.761067 1.141766 -1.012681 8 1 0 -1.367004 -1.050531 -0.720210 9 1 0 -1.001913 -1.650505 0.889749 10 1 0 -2.736991 -3.001829 0.035157 11 1 0 -3.461496 -2.016536 1.301436 12 1 0 -3.712182 -1.553564 -1.751554 13 6 0 -5.975791 -0.231374 -1.641651 14 1 0 -5.552381 -0.501164 -2.611221 15 1 0 -7.026218 -0.542207 -1.610000 16 1 0 -5.985706 0.861854 -1.576073 17 6 0 -5.744243 -0.487948 0.867743 18 1 0 -5.643690 0.585580 1.059924 19 1 0 -6.816183 -0.706928 0.919390 20 1 0 -5.237141 -1.010385 1.678688 21 6 0 -2.087071 0.344840 2.361699 22 1 0 -1.197485 -0.061750 2.856196 23 1 0 -2.237888 1.360064 2.727473 24 1 0 -2.935750 -0.253139 2.713751 25 6 0 -2.014195 2.795153 0.392683 26 1 0 -2.971997 3.188329 0.025372 27 1 0 -2.018971 2.951260 1.474187 28 6 0 -0.890224 3.629269 -0.256420 29 1 0 -0.984005 3.564243 -1.345935 30 1 0 -1.055770 4.681231 0.009648 31 6 0 1.356966 2.736985 -0.766167 32 1 0 0.992904 2.668446 -1.792502 33 6 0 0.503605 3.216993 0.151531 34 6 0 0.827710 3.395685 1.608077 35 1 0 0.217065 2.735172 2.233864 36 1 0 1.872416 3.190603 1.840130 37 1 0 0.609917 4.421295 1.926665 38 6 0 2.757632 2.241431 -0.572400 39 1 0 3.121620 2.441871 0.438502 40 7 0 -5.728650 -3.914901 -0.741921 41 1 0 -5.194357 -4.511468 -1.373956 42 1 0 -5.709627 -4.319985 0.194111 43 1 0 -6.694228 -3.864261 -1.066622 44 1 0 -5.291159 -2.923977 -0.720620 45 1 0 3.423789 2.779452 -1.257541 46 6 0 2.856273 0.728305 -0.849150 47 1 0 2.157550 0.207262 -0.187114 48 1 0 2.516847 0.540828 -1.877693 49 6 0 4.238728 0.150239 -0.681855 50 6 0 5.279677 0.654250 -1.640682 51 1 0 5.560642 1.687951 -1.412249 52 1 0 6.191194 0.056770 -1.638309 53 1 0 4.885193 0.653485 -2.662117 54 6 0 4.461730 -0.759537 0.280751 55 1 0 3.624308 -1.060842 0.907071 56 6 0 5.746818 -1.432406 0.596747 57 1 0 5.980509 -1.373451 1.660296 58 1 0 6.591516 -1.047000 0.030488 59 17 0 5.661930 -3.212681 0.233774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2603662 0.0893831 0.0727451 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1873410559 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000021 0.000113 -0.000067 Rot= 1.000000 -0.000211 0.000017 -0.000134 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) = -1298.96090824 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11965757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010535 0.000008299 -0.000008132 2 6 -0.000003436 0.000010647 -0.000008072 3 6 -0.000001123 -0.000010014 0.000005811 4 6 -0.000001765 -0.000003623 0.000002025 5 6 0.000012081 0.000006938 0.000001776 6 6 -0.000010284 0.000014479 -0.000006942 7 1 0.000000888 0.000000037 -0.000006995 8 1 0.000000316 -0.000000631 -0.000001451 9 1 0.000002058 -0.000000208 0.000001792 10 1 0.000004253 -0.000006991 -0.000002905 11 1 -0.000002026 -0.000000456 0.000011560 12 1 0.000006828 0.000000985 -0.000012559 13 6 0.000043998 0.000011479 -0.000014922 14 1 -0.000022308 -0.000002667 0.000010039 15 1 -0.000006548 -0.000006369 -0.000006620 16 1 -0.000011568 -0.000011002 0.000006473 17 6 -0.000008327 0.000009202 0.000014743 18 1 -0.000005955 -0.000014074 -0.000000808 19 1 0.000009328 -0.000002202 -0.000002115 20 1 -0.000000161 0.000005851 0.000003148 21 6 -0.000009890 0.000002426 -0.000004050 22 1 0.000014358 -0.000003736 0.000003976 23 1 -0.000002803 0.000004081 0.000001933 24 1 -0.000003993 -0.000009593 0.000007922 25 6 -0.000000293 -0.000000862 0.000000428 26 1 -0.000003339 0.000001732 -0.000001111 27 1 -0.000000536 -0.000000036 0.000002262 28 6 -0.000001258 0.000003467 -0.000000710 29 1 0.000001416 0.000000806 0.000004969 30 1 0.000000204 -0.000004761 -0.000001434 31 6 -0.000017567 0.000006546 0.000004000 32 1 0.000003426 0.000002165 0.000018881 33 6 0.000010489 -0.000002910 -0.000010135 34 6 0.000005139 0.000006355 -0.000022304 35 1 -0.000010481 -0.000010706 0.000004077 36 1 0.000004191 -0.000002003 -0.000002076 37 1 -0.000000931 0.000006324 0.000005370 38 6 -0.000002743 -0.000004584 0.000004273 39 1 0.000001175 0.000000176 0.000002425 40 7 -0.000005784 -0.000027544 0.000023447 41 1 0.000004296 -0.000015869 -0.000005089 42 1 -0.000010086 -0.000000980 -0.000023739 43 1 -0.000007441 -0.000003000 0.000006724 44 1 0.000009340 0.000036652 -0.000001687 45 1 0.000005668 0.000003465 -0.000005117 46 6 -0.000002148 -0.000006751 0.000004742 47 1 0.000004629 0.000004800 -0.000004599 48 1 0.000002382 -0.000000043 0.000004511 49 6 0.000014675 -0.000016586 0.000017166 50 6 -0.000035813 0.000000573 0.000021364 51 1 -0.000005093 0.000006511 0.000008079 52 1 0.000029019 -0.000020814 0.000001133 53 1 -0.000006278 -0.000001733 -0.000005636 54 6 -0.000002632 0.000019202 -0.000023237 55 1 0.000013965 0.000007075 -0.000013496 56 6 -0.000014893 0.000008900 -0.000023461 57 1 0.000003173 0.000004117 0.000025018 58 1 -0.000001237 0.000003307 -0.000005842 59 17 0.000000909 -0.000005853 -0.000004821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043998 RMS 0.000010442 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 = 0.12528 NET REACTION COORDINATE UP TO THIS POINT = 33.44483 # 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 -5.188571 -0.798341 -0.493187 2 6 0 -1.911321 1.340929 0.050351 3 6 0 -1.937329 0.276187 0.867247 4 6 0 -1.754334 -1.111390 0.301737 5 6 0 -3.038376 -1.977256 0.292833 6 6 0 -4.037144 -1.477913 -0.711841 7 1 0 -1.760740 1.142600 -1.012109 8 1 0 -1.366356 -1.049735 -0.720094 9 1 0 -1.001147 -1.649806 0.889804 10 1 0 -2.735394 -3.001883 0.034952 11 1 0 -3.460717 -2.016986 1.301134 12 1 0 -3.710734 -1.553829 -1.751992 13 6 0 -5.975698 -0.234083 -1.643073 14 1 0 -5.551836 -0.503367 -2.612419 15 1 0 -7.025896 -0.546208 -1.612132 16 1 0 -5.987004 0.859123 -1.577220 17 6 0 -5.745086 -0.490814 0.866520 18 1 0 -5.646580 0.582889 1.058569 19 1 0 -6.816627 -0.711697 0.917857 20 1 0 -5.237312 -1.012253 1.677718 21 6 0 -2.087695 0.344518 2.362039 22 1 0 -1.197595 -0.060994 2.856622 23 1 0 -2.239992 1.359451 2.728045 24 1 0 -2.935547 -0.254780 2.713830 25 6 0 -2.014860 2.795520 0.393678 26 1 0 -2.972853 3.188415 0.026518 27 1 0 -2.019665 2.951320 1.475238 28 6 0 -0.891291 3.630325 -0.255291 29 1 0 -0.984979 3.565272 -1.344795 30 1 0 -1.057487 4.682152 0.010779 31 6 0 1.355770 2.737504 -0.764587 32 1 0 0.991262 2.667484 -1.790589 33 6 0 0.502766 3.218844 0.152668 34 6 0 0.827438 3.399576 1.608765 35 1 0 0.214967 2.741818 2.235817 36 1 0 1.871615 3.192087 1.841149 37 1 0 0.612377 4.426399 1.925519 38 6 0 2.756549 2.242149 -0.570795 39 1 0 3.121272 2.444279 0.439532 40 7 0 -5.725245 -3.917568 -0.744513 41 1 0 -5.192537 -4.511902 -1.380155 42 1 0 -5.702765 -4.325352 0.190155 43 1 0 -6.692198 -3.867182 -1.065646 44 1 0 -5.288825 -2.925845 -0.722280 45 1 0 3.422332 2.779011 -1.257279 46 6 0 2.854844 0.728580 -0.845171 47 1 0 2.157514 0.208493 -0.180953 48 1 0 2.513386 0.539431 -1.872737 49 6 0 4.237700 0.150863 -0.680062 50 6 0 5.277360 0.656387 -1.639409 51 1 0 5.562060 1.688183 -1.406501 52 1 0 6.187188 0.056016 -1.642407 53 1 0 4.880063 0.661889 -2.659834 54 6 0 4.462398 -0.759754 0.281223 55 1 0 3.626113 -1.061895 0.908537 56 6 0 5.748253 -1.432338 0.594514 57 1 0 5.984217 -1.373368 1.657660 58 1 0 6.591612 -1.046655 0.026425 59 17 0 5.662963 -3.212664 0.231590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602053 0.0893965 0.0727373 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1113191658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000006 0.000039 0.000007 Rot= 1.000000 -0.000188 0.000028 -0.000144 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) = -1298.96090815 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12081503D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042220 0.000018654 -0.000004419 2 6 -0.000007461 -0.000027885 0.000024834 3 6 0.000002394 0.000026662 -0.000017176 4 6 0.000005775 0.000007119 -0.000000853 5 6 -0.000017052 -0.000004909 -0.000004796 6 6 0.000061253 -0.000034634 -0.000034822 7 1 -0.000001771 -0.000001231 0.000009822 8 1 -0.000000245 -0.000000343 0.000000690 9 1 -0.000005385 0.000000497 -0.000001805 10 1 -0.000004407 0.000006086 0.000001866 11 1 0.000001899 -0.000001615 -0.000012138 12 1 0.000006716 0.000001510 0.000009562 13 6 -0.000092573 -0.000004871 0.000092771 14 1 0.000052432 -0.000007328 -0.000064956 15 1 0.000062892 0.000021626 0.000021226 16 1 -0.000005091 -0.000020340 -0.000009961 17 6 0.000001591 -0.000005939 0.000010981 18 1 -0.000000127 0.000009589 0.000005807 19 1 -0.000007809 -0.000006657 -0.000002134 20 1 -0.000006372 0.000013146 -0.000016514 21 6 0.000022634 0.000003163 -0.000000504 22 1 -0.000009774 0.000013085 -0.000011791 23 1 -0.000000253 -0.000003181 -0.000002002 24 1 -0.000008858 -0.000003441 0.000000408 25 6 -0.000005527 -0.000001058 0.000002206 26 1 0.000004091 -0.000002161 0.000001088 27 1 0.000000212 -0.000000866 -0.000005854 28 6 -0.000002575 -0.000005315 -0.000000525 29 1 -0.000002774 -0.000001269 -0.000007579 30 1 -0.000000576 0.000010102 0.000001649 31 6 0.000035545 -0.000013222 0.000000570 32 1 -0.000003325 -0.000002882 -0.000031223 33 6 -0.000017794 0.000006617 0.000027437 34 6 -0.000019397 -0.000008580 0.000052096 35 1 0.000029315 0.000027179 -0.000015683 36 1 -0.000011308 0.000004437 0.000001790 37 1 0.000001992 -0.000029699 -0.000013842 38 6 0.000002268 0.000007027 -0.000000795 39 1 -0.000006463 -0.000001020 -0.000009613 40 7 -0.000089390 0.000077271 -0.000165931 41 1 -0.000042057 0.000043606 0.000051620 42 1 0.000033858 -0.000005139 0.000069089 43 1 0.000124464 -0.000006737 0.000023088 44 1 -0.000025539 -0.000102496 0.000023436 45 1 -0.000013596 -0.000011862 0.000009258 46 6 0.000011407 0.000007387 0.000002559 47 1 -0.000003357 -0.000003620 0.000002706 48 1 0.000001815 -0.000000270 -0.000006348 49 6 -0.000023454 0.000033718 -0.000022832 50 6 0.000057165 0.000024147 -0.000047773 51 1 -0.000007496 -0.000053251 -0.000025253 52 1 -0.000059127 0.000049486 -0.000006819 53 1 0.000027715 -0.000005325 0.000057365 54 6 0.000005636 -0.000022217 0.000024077 55 1 -0.000018355 -0.000010640 0.000015407 56 6 0.000011724 -0.000011509 0.000027296 57 1 -0.000007360 -0.000003686 -0.000036255 58 1 -0.000000078 -0.000006813 0.000008356 59 17 0.000004153 0.000019896 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165931 RMS 0.000030291 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 = 0.09471 NET REACTION COORDINATE UP TO THIS POINT = 33.53953 # 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 -5.188232 -0.798936 -0.493060 2 6 0 -1.911854 1.341193 0.050325 3 6 0 -1.937322 0.276419 0.867085 4 6 0 -1.753899 -1.111040 0.301393 5 6 0 -3.037634 -1.977419 0.292172 6 6 0 -4.036557 -1.478043 -0.712256 7 1 0 -1.761421 1.142972 -1.012149 8 1 0 -1.365857 -1.049094 -0.720394 9 1 0 -1.000599 -1.649316 0.889427 10 1 0 -2.734238 -3.001826 0.033916 11 1 0 -3.459961 -2.017693 1.300433 12 1 0 -3.710168 -1.553342 -1.752432 13 6 0 -5.975728 -0.234335 -1.642427 14 1 0 -5.551644 -0.502862 -2.612081 15 1 0 -7.025712 -0.546684 -1.611289 16 1 0 -5.987287 0.858821 -1.576118 17 6 0 -5.744749 -0.492215 0.866848 18 1 0 -5.646050 0.581364 1.059653 19 1 0 -6.816342 -0.712998 0.917981 20 1 0 -5.237085 -1.014260 1.677688 21 6 0 -2.087482 0.344657 2.361857 22 1 0 -1.197491 -0.061097 2.856292 23 1 0 -2.239517 1.359576 2.727976 24 1 0 -2.935517 -0.254399 2.713614 25 6 0 -2.015462 2.795743 0.393754 26 1 0 -2.973299 3.188761 0.026343 27 1 0 -2.020536 2.951459 1.475320 28 6 0 -0.891561 3.630420 -0.254827 29 1 0 -0.985085 3.565673 -1.344374 30 1 0 -1.057490 4.682255 0.011488 31 6 0 1.355590 2.737803 -0.764147 32 1 0 0.991411 2.668677 -1.790392 33 6 0 0.502323 3.218422 0.153296 34 6 0 0.826588 3.398019 1.609668 35 1 0 0.215073 2.738870 2.236018 36 1 0 1.871019 3.191810 1.841942 37 1 0 0.610073 4.424164 1.927337 38 6 0 2.756317 2.242383 -0.570343 39 1 0 3.120712 2.443814 0.440213 40 7 0 -5.724205 -3.917946 -0.745522 41 1 0 -5.190563 -4.512664 -1.379791 42 1 0 -5.702600 -4.324838 0.189667 43 1 0 -6.690457 -3.867870 -1.068141 44 1 0 -5.287823 -2.926582 -0.723242 45 1 0 3.422186 2.779785 -1.256255 46 6 0 2.854894 0.729041 -0.845810 47 1 0 2.157270 0.208414 -0.182314 48 1 0 2.513978 0.540615 -1.873686 49 6 0 4.237704 0.151324 -0.680344 50 6 0 5.277443 0.656416 -1.639858 51 1 0 5.559644 1.689361 -1.409724 52 1 0 6.188484 0.058157 -1.640289 53 1 0 4.881241 0.658111 -2.660574 54 6 0 4.462074 -0.759227 0.281160 55 1 0 3.625521 -1.061280 0.908237 56 6 0 5.747772 -1.431896 0.595011 57 1 0 5.983045 -1.373214 1.658259 58 1 0 6.591498 -1.046047 0.027597 59 17 0 5.662849 -3.212078 0.231551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602205 0.0894054 0.0727455 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1647035158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000023 -0.000012 -0.000007 Rot= 1.000000 -0.000066 0.000009 -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) = -1298.96090840 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12008423D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030854 -0.000001444 0.000000302 2 6 0.000001324 0.000022964 -0.000017758 3 6 -0.000003245 -0.000022842 0.000008952 4 6 -0.000002443 -0.000002642 -0.000001154 5 6 0.000012598 0.000002520 -0.000001916 6 6 -0.000022936 0.000022779 0.000007361 7 1 0.000000637 0.000000443 -0.000010659 8 1 0.000000092 -0.000000263 0.000000321 9 1 -0.000000063 0.000000437 0.000000182 10 1 0.000000105 0.000004310 0.000001353 11 1 -0.000000801 0.000000285 0.000005182 12 1 0.000001012 0.000003050 -0.000006297 13 6 0.000047590 0.000007059 -0.000034564 14 1 -0.000027112 0.000000681 0.000025761 15 1 -0.000013533 -0.000010787 -0.000010212 16 1 -0.000006863 -0.000002942 0.000006648 17 6 0.000001436 -0.000000901 0.000002402 18 1 -0.000004903 -0.000007978 -0.000001628 19 1 0.000007354 -0.000001575 -0.000000356 20 1 0.000001080 0.000003456 0.000003350 21 6 -0.000017956 0.000000050 0.000000566 22 1 0.000018910 -0.000004929 0.000010141 23 1 0.000000898 0.000005803 -0.000002132 24 1 -0.000005981 -0.000012560 0.000008035 25 6 0.000000820 0.000000847 0.000001158 26 1 0.000002539 -0.000001527 0.000000807 27 1 0.000000015 0.000000037 -0.000002271 28 6 0.000000157 0.000000084 0.000007734 29 1 0.000001120 -0.000001153 0.000001087 30 1 0.000000740 -0.000005430 -0.000000639 31 6 -0.000006031 0.000002655 -0.000005482 32 1 0.000003504 -0.000001186 0.000010998 33 6 -0.000003388 -0.000000514 -0.000005495 34 6 0.000006389 -0.000001168 -0.000018318 35 1 -0.000013818 -0.000016579 0.000009336 36 1 0.000006346 -0.000001961 -0.000000112 37 1 -0.000003735 0.000020029 0.000007730 38 6 -0.000005224 0.000000538 -0.000001392 39 1 0.000001519 -0.000000543 0.000005984 40 7 0.000038220 -0.000033072 0.000040832 41 1 0.000024819 -0.000029215 -0.000028915 42 1 -0.000027187 0.000004633 -0.000019056 43 1 -0.000050221 0.000001208 0.000008770 44 1 0.000004336 0.000048356 -0.000000491 45 1 0.000003796 0.000004002 -0.000002211 46 6 -0.000000475 0.000000409 0.000000515 47 1 -0.000000742 -0.000001977 -0.000000226 48 1 -0.000001035 -0.000000376 -0.000004100 49 6 0.000000571 -0.000011153 0.000008916 50 6 -0.000009927 -0.000014752 0.000019662 51 1 0.000006930 0.000031450 0.000008561 52 1 0.000015276 -0.000013962 0.000004737 53 1 -0.000012034 0.000000120 -0.000035800 54 6 -0.000001994 0.000007159 -0.000002889 55 1 0.000003138 0.000001791 -0.000001255 56 6 -0.000000936 0.000004771 -0.000004549 57 1 0.000000892 -0.000000710 0.000005643 58 1 -0.000000613 0.000000474 0.000000677 59 17 -0.000001817 0.000001743 -0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050221 RMS 0.000012849 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 = 0.03443 NET REACTION COORDINATE UP TO THIS POINT = 33.57397 # 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 -5.186520 -0.798559 -0.492040 2 6 0 -1.911373 1.341048 0.049348 3 6 0 -1.936750 0.276148 0.866297 4 6 0 -1.752472 -1.111046 0.300436 5 6 0 -3.035729 -1.977878 0.291491 6 6 0 -4.035387 -1.477910 -0.712022 7 1 0 -1.760292 1.142915 -1.013121 8 1 0 -1.364717 -1.048682 -0.721414 9 1 0 -0.998699 -1.648958 0.888194 10 1 0 -2.732151 -3.001934 0.032280 11 1 0 -3.457307 -2.019026 1.300053 12 1 0 -3.709635 -1.552694 -1.752485 13 6 0 -5.974469 -0.233297 -1.641039 14 1 0 -5.550934 -0.501077 -2.610673 15 1 0 -7.024524 -0.546624 -1.610581 16 1 0 -5.986918 0.859863 -1.573349 17 6 0 -5.742120 -0.492771 0.868419 18 1 0 -5.641025 0.580274 1.062960 19 1 0 -6.814141 -0.711326 0.919506 20 1 0 -5.235332 -1.017243 1.678376 21 6 0 -2.088279 0.343974 2.361156 22 1 0 -1.200209 -0.065292 2.856563 23 1 0 -2.236765 1.359404 2.727449 24 1 0 -2.938843 -0.252144 2.711867 25 6 0 -2.015948 2.795504 0.392671 26 1 0 -2.973569 3.188116 0.024363 27 1 0 -2.022092 2.951276 1.474214 28 6 0 -0.891688 3.630345 -0.254883 29 1 0 -0.984611 3.566378 -1.344501 30 1 0 -1.057416 4.681945 0.012186 31 6 0 1.356394 2.739445 -0.763457 32 1 0 0.994157 2.673505 -1.790390 33 6 0 0.501596 3.217433 0.153826 34 6 0 0.822793 3.391086 1.611581 35 1 0 0.216595 2.721477 2.232727 36 1 0 1.868903 3.192903 1.843660 37 1 0 0.596309 4.413168 1.936206 38 6 0 2.756582 2.242950 -0.568269 39 1 0 3.117851 2.438742 0.444634 40 7 0 -5.722274 -3.918260 -0.744878 41 1 0 -5.183441 -4.514563 -1.374189 42 1 0 -5.708349 -4.322918 0.191221 43 1 0 -6.686992 -3.869983 -1.074028 44 1 0 -5.287044 -2.925463 -0.722391 45 1 0 3.424609 2.784201 -1.249217 46 6 0 2.855985 0.730822 -0.851220 47 1 0 2.155406 0.207114 -0.193225 48 1 0 2.519320 0.547657 -1.881473 49 6 0 4.238056 0.151937 -0.682211 50 6 0 5.279556 0.653950 -1.641200 51 1 0 5.546878 1.694393 -1.425710 52 1 0 6.198185 0.067194 -1.624231 53 1 0 4.891671 0.633985 -2.665514 54 6 0 4.459792 -0.756845 0.281504 55 1 0 3.621437 -1.056931 0.907043 56 6 0 5.743882 -1.430694 0.599702 57 1 0 5.973701 -1.375282 1.664422 58 1 0 6.590615 -1.043474 0.037740 59 17 0 5.660635 -3.210151 0.230715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2603507 0.0894488 0.0727891 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4047737274 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000049 -0.000122 0.000072 Rot= 1.000000 -0.000067 0.000019 -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) = -1298.96090465 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12000351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242937 0.000042383 -0.000026171 2 6 -0.000021934 -0.000150452 0.000129315 3 6 0.000009778 0.000127229 -0.000039913 4 6 0.000025679 0.000010886 0.000008910 5 6 -0.000057288 -0.000008356 -0.000009706 6 6 0.000203084 -0.000121371 -0.000101129 7 1 0.000003115 -0.000007897 0.000047506 8 1 0.000001266 -0.000004311 -0.000012273 9 1 -0.000003571 -0.000004566 0.000004023 10 1 -0.000007311 -0.000021418 -0.000007889 11 1 -0.000005191 0.000000494 -0.000015341 12 1 0.000010982 -0.000008391 0.000027061 13 6 -0.000264738 0.000005259 0.000291402 14 1 0.000155784 -0.000001935 -0.000194810 15 1 0.000171794 0.000065464 0.000069824 16 1 0.000002209 -0.000078459 -0.000047350 17 6 -0.000005846 0.000020867 0.000046720 18 1 -0.000006148 -0.000004851 -0.000001003 19 1 -0.000001216 -0.000008126 -0.000006900 20 1 -0.000024233 0.000035079 -0.000045900 21 6 0.000112349 0.000027463 -0.000045838 22 1 -0.000067231 0.000041897 -0.000071365 23 1 -0.000022383 -0.000028822 0.000009039 24 1 -0.000005747 0.000012596 -0.000014775 25 6 -0.000012319 -0.000015403 -0.000001543 26 1 -0.000013127 0.000008310 -0.000005184 27 1 0.000004883 -0.000001589 0.000009388 28 6 -0.000006191 -0.000005845 -0.000037888 29 1 -0.000008149 0.000004132 -0.000017844 30 1 -0.000002114 0.000043656 0.000003117 31 6 0.000087724 -0.000024233 0.000047691 32 1 -0.000027370 -0.000001745 -0.000116469 33 6 -0.000009558 0.000010534 0.000097763 34 6 -0.000101465 -0.000053872 0.000203204 35 1 0.000129171 0.000166611 -0.000086578 36 1 -0.000042951 0.000018458 -0.000003546 37 1 0.000036159 -0.000154472 -0.000075534 38 6 0.000046591 0.000011095 0.000035260 39 1 -0.000020893 -0.000002815 -0.000072654 40 7 -0.000258118 0.000122014 -0.000475206 41 1 -0.000256693 0.000264513 0.000295574 42 1 0.000171484 -0.000026202 0.000144265 43 1 0.000416637 -0.000004738 -0.000002480 44 1 -0.000047606 -0.000334532 0.000037377 45 1 -0.000047882 -0.000055818 0.000033763 46 6 0.000010259 0.000018466 -0.000027508 47 1 0.000013919 0.000018551 -0.000006200 48 1 0.000011405 -0.000000640 0.000039915 49 6 -0.000010026 0.000117826 -0.000091315 50 6 0.000123832 0.000108071 -0.000157962 51 1 -0.000037204 -0.000242499 -0.000056673 52 1 -0.000160642 0.000109056 -0.000044655 53 1 0.000093155 0.000017285 0.000273405 54 6 0.000028213 -0.000084426 0.000060589 55 1 -0.000025870 -0.000024875 0.000017822 56 6 -0.000019039 -0.000019848 0.000063888 57 1 -0.000012851 0.000003671 -0.000080719 58 1 -0.000009126 -0.000020843 -0.000004383 59 17 -0.000004500 0.000091484 0.000007884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475206 RMS 0.000102437 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 = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 33.72348 # 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 -5.187425 -0.800266 -0.493357 2 6 0 -1.911980 1.340027 0.050609 3 6 0 -1.937046 0.274761 0.866773 4 6 0 -1.753044 -1.112269 0.300259 5 6 0 -3.036506 -1.979019 0.290505 6 6 0 -4.035706 -1.479028 -0.713329 7 1 0 -1.761316 1.142495 -1.011972 8 1 0 -1.365008 -1.049570 -0.721482 9 1 0 -0.999588 -1.650650 0.887990 10 1 0 -2.732869 -3.003116 0.031361 11 1 0 -3.458656 -2.020233 1.298807 12 1 0 -3.709544 -1.553471 -1.753628 13 6 0 -5.975229 -0.234877 -1.642125 14 1 0 -5.551189 -0.502374 -2.612039 15 1 0 -7.025096 -0.547682 -1.611195 16 1 0 -5.987202 0.858218 -1.574790 17 6 0 -5.743687 -0.494753 0.866912 18 1 0 -5.645216 0.578705 1.060550 19 1 0 -6.815220 -0.715828 0.918128 20 1 0 -5.235704 -1.017317 1.677225 21 6 0 -2.087476 0.342037 2.361571 22 1 0 -1.197609 -0.064077 2.855935 23 1 0 -2.239486 1.356740 2.728282 24 1 0 -2.935623 -0.257170 2.712784 25 6 0 -2.016331 2.794314 0.394887 26 1 0 -2.974221 3.187131 0.027424 27 1 0 -2.021801 2.949368 1.476541 28 6 0 -0.892589 3.629858 -0.252804 29 1 0 -0.985980 3.566171 -1.342430 30 1 0 -1.058751 4.681393 0.014556 31 6 0 1.355236 2.739433 -0.762997 32 1 0 0.991624 2.672280 -1.789589 33 6 0 0.501297 3.217702 0.155074 34 6 0 0.824740 3.394378 1.612010 35 1 0 0.214286 2.732522 2.236549 36 1 0 1.869495 3.189632 1.844137 37 1 0 0.606155 4.419352 1.932072 38 6 0 2.756022 2.244154 -0.569381 39 1 0 3.119397 2.442983 0.442054 40 7 0 -5.723137 -3.919184 -0.746947 41 1 0 -5.189043 -4.513940 -1.380792 42 1 0 -5.702115 -4.325866 0.188331 43 1 0 -6.689278 -3.869299 -1.070047 44 1 0 -5.286946 -2.927674 -0.724560 45 1 0 3.422315 2.783632 -1.253241 46 6 0 2.855457 0.731539 -0.848686 47 1 0 2.156485 0.209085 -0.188033 48 1 0 2.516835 0.545696 -1.877781 49 6 0 4.238042 0.153794 -0.681361 50 6 0 5.279330 0.659482 -1.638915 51 1 0 5.559361 1.693164 -1.409276 52 1 0 6.191286 0.062662 -1.636457 53 1 0 4.885589 0.659418 -2.660634 54 6 0 4.460866 -0.757111 0.280208 55 1 0 3.623203 -1.059603 0.905622 56 6 0 5.746088 -1.429683 0.596188 57 1 0 5.979105 -1.371826 1.659958 58 1 0 6.590911 -1.043178 0.030869 59 17 0 5.662357 -3.209579 0.231103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602890 0.0894205 0.0727629 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2587917792 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000004 0.000092 -0.000061 Rot= 1.000000 -0.000197 0.000012 -0.000129 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) = -1298.96090854 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11968024D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026989 -0.000002272 -0.000006353 2 6 0.000000377 0.000005454 -0.000008533 3 6 0.000000697 -0.000004738 -0.000001101 4 6 -0.000000877 -0.000002793 0.000000600 5 6 0.000007657 0.000002367 0.000003310 6 6 -0.000019971 0.000012608 0.000003654 7 1 -0.000000296 0.000000775 -0.000001383 8 1 -0.000000009 -0.000000015 -0.000000851 9 1 0.000001717 -0.000000592 0.000000936 10 1 0.000000830 -0.000001861 -0.000002015 11 1 0.000000305 -0.000001113 0.000003446 12 1 0.000003101 0.000000789 -0.000008815 13 6 0.000024923 0.000011205 -0.000011791 14 1 -0.000013324 -0.000003702 0.000005571 15 1 -0.000008779 -0.000004622 -0.000006777 16 1 -0.000007136 -0.000008322 0.000004793 17 6 -0.000006010 0.000006278 0.000010426 18 1 -0.000004483 -0.000012795 -0.000002139 19 1 0.000007777 -0.000001212 -0.000000658 20 1 -0.000001649 0.000005663 0.000000664 21 6 -0.000010876 0.000004711 -0.000008136 22 1 0.000018389 -0.000006650 0.000007455 23 1 -0.000002886 0.000008559 0.000001621 24 1 -0.000007497 -0.000013263 0.000010306 25 6 -0.000001010 -0.000000181 0.000000320 26 1 -0.000001717 0.000001037 -0.000000032 27 1 -0.000000297 -0.000000092 0.000001365 28 6 -0.000001774 0.000002126 -0.000000461 29 1 0.000001290 0.000000560 0.000005278 30 1 -0.000000252 -0.000003545 -0.000000921 31 6 -0.000017779 0.000006735 0.000002813 32 1 0.000004081 0.000001158 0.000022298 33 6 0.000011164 -0.000004042 -0.000013768 34 6 0.000008630 0.000006706 -0.000025443 35 1 -0.000012491 -0.000014065 0.000006658 36 1 0.000003884 -0.000001865 -0.000001221 37 1 -0.000001212 0.000011081 0.000006798 38 6 -0.000004989 -0.000005587 0.000000967 39 1 0.000002027 0.000001433 0.000005089 40 7 -0.000005410 0.000011051 0.000039097 41 1 0.000023034 -0.000030603 -0.000029886 42 1 -0.000010538 -0.000003856 -0.000008691 43 1 -0.000015700 -0.000001320 0.000001904 44 1 0.000003078 0.000019792 -0.000002693 45 1 0.000005585 0.000004566 -0.000006090 46 6 -0.000000167 -0.000003411 0.000005610 47 1 0.000003550 0.000003258 -0.000001782 48 1 0.000001024 -0.000000691 0.000001609 49 6 0.000009515 -0.000012946 0.000014315 50 6 -0.000030145 -0.000001227 0.000019611 51 1 -0.000003002 0.000008610 0.000007948 52 1 0.000025168 -0.000016888 0.000000095 53 1 -0.000006736 -0.000001109 -0.000008150 54 6 -0.000007053 0.000021860 -0.000021184 55 1 0.000010792 0.000006154 -0.000010824 56 6 -0.000006713 0.000002949 -0.000014486 57 1 0.000003712 0.000002238 0.000017255 58 1 0.000001079 0.000002533 -0.000003452 59 17 0.000000400 -0.000006880 -0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039097 RMS 0.000009868 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 = 0.12091 NET REACTION COORDINATE UP TO THIS POINT = 33.84439 # 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 -5.186880 -0.802529 -0.494590 2 6 0 -1.911812 1.340206 0.051319 3 6 0 -1.936385 0.274202 0.866629 4 6 0 -1.752099 -1.112336 0.299001 5 6 0 -3.035082 -1.979752 0.289620 6 6 0 -4.034802 -1.480555 -0.714135 7 1 0 -1.761538 1.143640 -1.011494 8 1 0 -1.364803 -1.048721 -0.722956 9 1 0 -0.997913 -1.650698 0.885832 10 1 0 -2.731007 -3.003695 0.030446 11 1 0 -3.456989 -2.021188 1.298000 12 1 0 -3.708701 -1.555157 -1.754474 13 6 0 -5.975082 -0.238328 -1.643870 14 1 0 -5.551243 -0.506640 -2.613484 15 1 0 -7.024997 -0.551526 -1.612875 16 1 0 -5.987488 0.854836 -1.577310 17 6 0 -5.743466 -0.496905 0.865503 18 1 0 -5.646981 0.576868 1.058146 19 1 0 -6.814578 -0.719858 0.917141 20 1 0 -5.234381 -1.017879 1.676174 21 6 0 -2.086136 0.340157 2.361637 22 1 0 -1.194830 -0.064075 2.855263 23 1 0 -2.240482 1.354310 2.729053 24 1 0 -2.932454 -0.261551 2.713128 25 6 0 -2.016715 2.794166 0.396897 26 1 0 -2.975218 3.186633 0.030646 27 1 0 -2.021335 2.948324 1.478687 28 6 0 -0.894231 3.631115 -0.251192 29 1 0 -0.988015 3.567226 -1.340747 30 1 0 -1.061683 4.682410 0.016141 31 6 0 1.353233 2.739985 -0.761594 32 1 0 0.988150 2.669416 -1.787278 33 6 0 0.500391 3.220840 0.156025 34 6 0 0.825741 3.401980 1.611908 35 1 0 0.212506 2.745294 2.239483 36 1 0 1.869693 3.193140 1.844134 37 1 0 0.612165 4.429308 1.928282 38 6 0 2.754447 2.245564 -0.568604 39 1 0 3.119966 2.448700 0.441265 40 7 0 -5.720199 -3.921800 -0.749463 41 1 0 -5.187935 -4.514166 -1.387731 42 1 0 -5.695823 -4.331945 0.184170 43 1 0 -6.687883 -3.871562 -1.068778 44 1 0 -5.284808 -2.929667 -0.725731 45 1 0 3.419352 2.782255 -1.256105 46 6 0 2.853163 0.731862 -0.841945 47 1 0 2.156959 0.211882 -0.176443 48 1 0 2.510415 0.541835 -1.868953 49 6 0 4.236452 0.154736 -0.678518 50 6 0 5.275259 0.662263 -1.637773 51 1 0 5.562579 1.692511 -1.400760 52 1 0 6.183907 0.059972 -1.645067 53 1 0 4.876047 0.673133 -2.657517 54 6 0 4.462320 -0.757046 0.281356 55 1 0 3.626728 -1.060186 0.909100 56 6 0 5.748627 -1.429991 0.592476 57 1 0 5.986480 -1.371276 1.655206 58 1 0 6.591178 -1.044487 0.023034 59 17 0 5.662064 -3.210291 0.229488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2600477 0.0894527 0.0727586 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1666781548 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000053 0.000071 -0.000034 Rot= 1.000000 -0.000181 0.000017 -0.000150 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) = -1298.96090776 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12227940D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147949 0.000051324 -0.000005922 2 6 -0.000016561 -0.000036723 0.000050052 3 6 -0.000005390 0.000027340 0.000003291 4 6 0.000008021 0.000006313 0.000006721 5 6 -0.000015081 0.000007715 -0.000009317 6 6 0.000117620 -0.000053937 -0.000072800 7 1 0.000002400 -0.000004534 -0.000000411 8 1 0.000002528 -0.000002916 -0.000006483 9 1 -0.000002648 0.000001777 0.000000657 10 1 0.000005026 -0.000010356 -0.000002128 11 1 -0.000006559 0.000001865 0.000007360 12 1 0.000014937 -0.000001246 0.000004424 13 6 -0.000089318 -0.000010735 0.000121795 14 1 0.000055514 0.000002747 -0.000076350 15 1 0.000088754 0.000021635 0.000035059 16 1 -0.000001993 -0.000030580 -0.000015816 17 6 -0.000001258 -0.000001940 0.000016447 18 1 0.000002918 0.000012239 0.000010582 19 1 -0.000003055 -0.000007241 -0.000005816 20 1 -0.000005497 0.000015415 -0.000016803 21 6 0.000044028 -0.000000532 0.000012403 22 1 -0.000043765 0.000032617 -0.000037038 23 1 0.000003433 -0.000029767 -0.000003712 24 1 0.000007874 0.000017107 -0.000015486 25 6 -0.000002560 -0.000005483 0.000003866 26 1 -0.000002158 -0.000000065 -0.000003088 27 1 0.000000692 -0.000000777 -0.000003387 28 6 -0.000001608 -0.000002612 -0.000005028 29 1 -0.000004746 -0.000000532 -0.000014664 30 1 0.000000428 0.000014819 0.000001281 31 6 0.000054413 -0.000018406 0.000016648 32 1 -0.000015733 0.000000642 -0.000079530 33 6 -0.000025241 0.000015536 0.000061081 34 6 -0.000049159 -0.000014115 0.000101242 35 1 0.000061355 0.000066444 -0.000040299 36 1 -0.000016203 0.000008756 -0.000000375 37 1 0.000003475 -0.000073728 -0.000032361 38 6 0.000016640 0.000011734 0.000014143 39 1 -0.000010792 -0.000004105 -0.000025110 40 7 -0.000101545 -0.000061922 -0.000308811 41 1 -0.000158938 0.000165666 0.000198653 42 1 0.000056233 0.000014086 0.000037099 43 1 0.000216761 -0.000016606 0.000041076 44 1 -0.000015958 -0.000103573 0.000030817 45 1 -0.000019768 -0.000019910 0.000018327 46 6 0.000006902 0.000002745 -0.000000499 47 1 -0.000001063 0.000000124 -0.000006141 48 1 0.000006030 0.000001000 0.000004099 49 6 -0.000015842 0.000046738 -0.000035962 50 6 0.000086242 0.000052210 -0.000093765 51 1 -0.000022001 -0.000111231 -0.000048644 52 1 -0.000102902 0.000079975 -0.000005821 53 1 0.000058183 -0.000011505 0.000127465 54 6 0.000046433 -0.000068805 0.000047973 55 1 -0.000019048 -0.000014764 0.000018551 56 6 -0.000021295 0.000003434 0.000002549 57 1 -0.000017576 -0.000000472 -0.000026465 58 1 -0.000012760 -0.000009055 0.000002943 59 17 0.000009131 0.000046170 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308811 RMS 0.000053568 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 = 0.13557 NET REACTION COORDINATE UP TO THIS POINT = 33.97996 # 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 -5.184885 -0.804908 -0.495468 2 6 0 -1.912663 1.340733 0.051602 3 6 0 -1.935298 0.273982 0.865832 4 6 0 -1.749672 -1.111804 0.296751 5 6 0 -3.031656 -1.980745 0.286852 6 6 0 -4.032173 -1.481794 -0.716249 7 1 0 -1.762896 1.145315 -1.011490 8 1 0 -1.362777 -1.046762 -0.725294 9 1 0 -0.994686 -1.649888 0.882814 10 1 0 -2.726350 -3.004141 0.026742 11 1 0 -3.453343 -2.023507 1.295318 12 1 0 -3.706474 -1.555317 -1.756786 13 6 0 -5.974060 -0.240216 -1.643642 14 1 0 -5.550523 -0.507308 -2.613952 15 1 0 -7.023650 -0.553818 -1.611887 16 1 0 -5.986841 0.852825 -1.576258 17 6 0 -5.740800 -0.500655 0.865229 18 1 0 -5.643839 0.572863 1.059111 19 1 0 -6.811957 -0.723366 0.917005 20 1 0 -5.231539 -1.022703 1.675092 21 6 0 -2.083870 0.338426 2.360894 22 1 0 -1.192151 -0.066031 2.853256 23 1 0 -2.238274 1.352070 2.729550 24 1 0 -2.929787 -0.263807 2.712301 25 6 0 -2.018417 2.794290 0.398610 26 1 0 -2.976924 3.186769 0.032372 27 1 0 -2.023438 2.947375 1.480557 28 6 0 -0.895876 3.632205 -0.248241 29 1 0 -0.989440 3.569678 -1.337923 30 1 0 -1.063399 4.683201 0.020400 31 6 0 1.351714 2.741819 -0.759366 32 1 0 0.986986 2.673157 -1.785485 33 6 0 0.498632 3.221280 0.158862 34 6 0 0.823598 3.400406 1.615116 35 1 0 0.212366 2.741296 2.241663 36 1 0 1.868129 3.194117 1.846813 37 1 0 0.607289 4.426465 1.933036 38 6 0 2.752772 2.246852 -0.566654 39 1 0 3.118002 2.448505 0.443575 40 7 0 -5.715253 -3.924572 -0.751808 41 1 0 -5.179245 -4.517969 -1.385050 42 1 0 -5.694578 -4.331656 0.183228 43 1 0 -6.680910 -3.876329 -1.076361 44 1 0 -5.280766 -2.932461 -0.728563 45 1 0 3.417902 2.784348 -1.253205 46 6 0 2.851321 0.733464 -0.842068 47 1 0 2.154739 0.212798 -0.177498 48 1 0 2.508880 0.544862 -1.869421 49 6 0 4.234445 0.155853 -0.678647 50 6 0 5.272710 0.661105 -1.639603 51 1 0 5.554450 1.694297 -1.410488 52 1 0 6.184108 0.063512 -1.640827 53 1 0 4.875259 0.661947 -2.659723 54 6 0 4.460209 -0.755016 0.282203 55 1 0 3.624554 -1.057254 0.910365 56 6 0 5.746323 -1.427885 0.593850 57 1 0 5.982763 -1.370390 1.656878 58 1 0 6.589365 -1.041328 0.025912 59 17 0 5.661198 -3.207662 0.228463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2600116 0.0895240 0.0728053 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4128805733 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000112 -0.000051 -0.000010 Rot= 1.000000 -0.000269 0.000033 -0.000211 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090859 A.U. after 9 cycles NFock= 9 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 0.12071537D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081046 -0.000007969 0.000005551 2 6 0.000005376 0.000037495 -0.000034289 3 6 -0.000000859 -0.000029614 0.000002123 4 6 0.000002913 0.000000689 -0.000004189 5 6 -0.000006625 -0.000008483 -0.000002684 6 6 -0.000041622 0.000027377 -0.000004127 7 1 -0.000002993 0.000002287 -0.000008859 8 1 -0.000002272 0.000000002 0.000009291 9 1 -0.000003891 0.000004631 -0.000002867 10 1 -0.000007722 0.000019312 0.000006462 11 1 0.000007821 -0.000001035 -0.000016651 12 1 0.000007789 0.000003770 0.000004165 13 6 0.000042456 -0.000016155 -0.000034125 14 1 -0.000025922 0.000003651 0.000038190 15 1 -0.000011817 -0.000013855 -0.000008291 16 1 -0.000008326 0.000021844 0.000004110 17 6 -0.000007335 -0.000020084 0.000005009 18 1 -0.000000101 0.000007332 0.000002085 19 1 0.000002327 -0.000004389 0.000000944 20 1 -0.000003655 0.000011484 -0.000009447 21 6 -0.000023698 -0.000003742 0.000014566 22 1 0.000023283 -0.000003523 0.000020991 23 1 0.000005059 0.000003533 -0.000004183 24 1 -0.000009813 -0.000013768 0.000010902 25 6 0.000000342 -0.000000447 0.000000613 26 1 0.000004138 -0.000003064 0.000001160 27 1 -0.000000160 -0.000000395 -0.000006530 28 6 -0.000000580 0.000000824 0.000008521 29 1 0.000001752 -0.000001920 0.000007051 30 1 0.000002251 -0.000014055 -0.000002617 31 6 -0.000010035 0.000003793 -0.000014446 32 1 0.000012588 -0.000003559 0.000034250 33 6 -0.000005889 -0.000001739 -0.000028427 34 6 0.000027165 0.000005779 -0.000045582 35 1 -0.000036598 -0.000048555 0.000027570 36 1 0.000014106 -0.000006244 0.000003738 37 1 -0.000005206 0.000050351 0.000020888 38 6 -0.000009671 -0.000004875 -0.000001854 39 1 -0.000004257 -0.000005385 -0.000002446 40 7 0.000008544 0.000028530 0.000049349 41 1 0.000093806 -0.000117427 -0.000122887 42 1 -0.000039243 -0.000012184 0.000049539 43 1 -0.000082577 0.000004682 0.000009792 44 1 0.000004933 0.000080708 0.000020055 45 1 0.000003085 0.000000071 -0.000001550 46 6 0.000005303 0.000003931 0.000003071 47 1 0.000000794 0.000001541 -0.000002837 48 1 0.000005216 0.000002742 0.000000969 49 6 -0.000021181 0.000002751 0.000003882 50 6 -0.000026186 -0.000036985 0.000048379 51 1 0.000021905 0.000089012 0.000029619 52 1 0.000048554 -0.000038986 0.000005257 53 1 -0.000033506 -0.000000550 -0.000106147 54 6 -0.000003439 0.000004519 0.000006179 55 1 -0.000000687 -0.000004318 0.000005989 56 6 -0.000001688 0.000004597 -0.000010247 57 1 0.000006430 0.000001396 0.000018141 58 1 0.000001617 0.000002662 0.000001295 59 17 -0.000003045 -0.000007993 -0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122887 RMS 0.000026817 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 = 0.12455 NET REACTION COORDINATE UP TO THIS POINT = 34.10450 # 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 -5.183022 -0.805322 -0.493723 2 6 0 -1.912190 1.340333 0.050516 3 6 0 -1.934280 0.273169 0.864428 4 6 0 -1.747774 -1.112144 0.294570 5 6 0 -3.029122 -1.982021 0.284715 6 6 0 -4.030887 -1.482078 -0.716493 7 1 0 -1.762156 1.145450 -1.012649 8 1 0 -1.361376 -1.046141 -0.727561 9 1 0 -0.992116 -1.650002 0.879949 10 1 0 -2.723481 -3.004710 0.022723 11 1 0 -3.449616 -2.026680 1.293466 12 1 0 -3.706220 -1.554134 -1.757395 13 6 0 -5.973322 -0.239112 -1.640476 14 1 0 -5.550427 -0.504706 -2.611248 15 1 0 -7.022862 -0.553433 -1.608581 16 1 0 -5.986588 0.853914 -1.571483 17 6 0 -5.737689 -0.503082 0.867835 18 1 0 -5.639650 0.570017 1.063513 19 1 0 -6.808936 -0.725003 0.920108 20 1 0 -5.228237 -1.027024 1.676335 21 6 0 -2.083488 0.336737 2.359621 22 1 0 -1.192422 -0.069022 2.852459 23 1 0 -2.236857 1.350413 2.728711 24 1 0 -2.930278 -0.264778 2.710300 25 6 0 -2.018996 2.793638 0.398066 26 1 0 -2.977306 3.185844 0.031070 27 1 0 -2.025105 2.946265 1.480071 28 6 0 -0.896135 3.632176 -0.247319 29 1 0 -0.989385 3.571352 -1.337120 30 1 0 -1.063336 4.682793 0.022948 31 6 0 1.352234 2.744103 -0.759312 32 1 0 0.988887 2.679183 -1.786037 33 6 0 0.497970 3.219985 0.159651 34 6 0 0.820781 3.392549 1.617323 35 1 0 0.212299 2.726064 2.239308 36 1 0 1.866141 3.190193 1.848866 37 1 0 0.598867 4.415723 1.941455 38 6 0 2.752928 2.248296 -0.566313 39 1 0 3.115977 2.445058 0.445652 40 7 0 -5.712998 -3.925239 -0.752742 41 1 0 -5.174653 -4.518876 -1.384953 42 1 0 -5.695546 -4.332372 0.182487 43 1 0 -6.678221 -3.877372 -1.079795 44 1 0 -5.279259 -2.932384 -0.728414 45 1 0 3.419542 2.789011 -1.248899 46 6 0 2.852099 0.736108 -0.848333 47 1 0 2.152451 0.212842 -0.189047 48 1 0 2.514091 0.552217 -1.877953 49 6 0 4.234358 0.157496 -0.680848 50 6 0 5.275599 0.661239 -1.639408 51 1 0 5.550401 1.697928 -1.416072 52 1 0 6.190352 0.068550 -1.630715 53 1 0 4.884179 0.652492 -2.662282 54 6 0 4.456762 -0.752505 0.281663 55 1 0 3.618843 -1.053774 0.907323 56 6 0 5.741441 -1.426037 0.598249 57 1 0 5.972698 -1.370621 1.662577 58 1 0 6.587339 -1.038446 0.035233 59 17 0 5.658119 -3.205333 0.229088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601465 0.0895817 0.0728572 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6969540378 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000115 -0.000099 0.000032 Rot= 1.000000 -0.000154 0.000020 -0.000097 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) = -1298.96090774 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11945000D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186124 0.000073724 -0.000010743 2 6 -0.000022743 -0.000065059 0.000063573 3 6 0.000002444 0.000044026 -0.000004372 4 6 0.000000447 -0.000005703 0.000011022 5 6 0.000022655 0.000023504 -0.000004769 6 6 0.000144959 -0.000052850 -0.000075130 7 1 0.000002635 -0.000005318 0.000008067 8 1 0.000000865 -0.000006268 -0.000015000 9 1 -0.000000428 -0.000002429 0.000006136 10 1 0.000020710 -0.000040321 -0.000012122 11 1 -0.000024546 0.000005747 0.000059529 12 1 0.000015480 -0.000007417 -0.000035473 13 6 -0.000080262 0.000004674 0.000092835 14 1 0.000029962 -0.000010517 -0.000084313 15 1 0.000083547 0.000029767 0.000009062 16 1 -0.000008615 -0.000045662 0.000004603 17 6 0.000004041 0.000019025 0.000039780 18 1 -0.000004504 0.000004628 0.000013806 19 1 -0.000024048 -0.000008905 -0.000009029 20 1 0.000005009 0.000013084 0.000005916 21 6 0.000052207 -0.000011216 -0.000003480 22 1 -0.000052558 0.000032787 -0.000054421 23 1 -0.000006371 -0.000017927 0.000001277 24 1 0.000008277 0.000011922 -0.000007924 25 6 -0.000003441 -0.000000506 0.000006295 26 1 -0.000002094 0.000001391 0.000000554 27 1 0.000002278 -0.000002188 -0.000004551 28 6 0.000002059 0.000007791 -0.000005184 29 1 0.000002333 0.000000424 0.000005238 30 1 0.000000589 -0.000001525 -0.000003962 31 6 0.000022506 -0.000003771 0.000036467 32 1 -0.000011093 0.000007257 -0.000040468 33 6 0.000006120 0.000009469 0.000077174 34 6 -0.000093278 -0.000003991 0.000057524 35 1 0.000069319 0.000097766 -0.000068479 36 1 0.000003725 0.000003180 -0.000009746 37 1 0.000015991 -0.000109005 -0.000049046 38 6 0.000007205 0.000003507 0.000009730 39 1 0.000001622 0.000003877 -0.000003364 40 7 -0.000052369 -0.000144377 -0.000259710 41 1 -0.000241842 0.000246416 0.000282792 42 1 0.000064100 0.000027871 -0.000058816 43 1 0.000226667 -0.000021996 0.000023356 44 1 0.000003678 -0.000114994 0.000006517 45 1 -0.000006169 -0.000007539 -0.000001765 46 6 0.000010405 -0.000001133 0.000002746 47 1 0.000003149 0.000000830 0.000000907 48 1 -0.000001527 -0.000005827 -0.000003076 49 6 0.000016718 0.000031755 -0.000023987 50 6 0.000034044 0.000078346 -0.000057810 51 1 -0.000031525 -0.000134013 -0.000030293 52 1 -0.000058148 0.000040473 -0.000021401 53 1 0.000043068 0.000001754 0.000154084 54 6 0.000031047 -0.000036765 0.000013332 55 1 0.000009500 -0.000002365 -0.000007727 56 6 -0.000026598 0.000007746 -0.000008588 57 1 -0.000010991 0.000002558 -0.000022311 58 1 -0.000020189 -0.000017553 -0.000002862 59 17 0.000000103 0.000051840 0.000007601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282792 RMS 0.000059577 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 = 0.14655 NET REACTION COORDINATE UP TO THIS POINT = 34.25106 # 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 -5.184667 -0.807202 -0.494545 2 6 0 -1.912592 1.338472 0.051765 3 6 0 -1.935581 0.271550 0.865744 4 6 0 -1.748975 -1.113969 0.296445 5 6 0 -3.030716 -1.983188 0.285266 6 6 0 -4.031340 -1.482661 -0.716909 7 1 0 -1.761585 1.143332 -1.011179 8 1 0 -1.361327 -1.048504 -0.725264 9 1 0 -0.994344 -1.652046 0.882929 10 1 0 -2.725123 -3.006084 0.023565 11 1 0 -3.452323 -2.027601 1.293699 12 1 0 -3.705317 -1.553434 -1.757524 13 6 0 -5.974170 -0.240333 -1.641370 14 1 0 -5.549433 -0.503534 -2.612205 15 1 0 -7.023109 -0.556099 -1.611242 16 1 0 -5.989148 0.852531 -1.570534 17 6 0 -5.741212 -0.506885 0.866808 18 1 0 -5.645662 0.566339 1.063425 19 1 0 -6.812146 -0.731109 0.917790 20 1 0 -5.231474 -1.030255 1.675499 21 6 0 -2.086153 0.335483 2.360613 22 1 0 -1.195796 -0.070325 2.854104 23 1 0 -2.239672 1.349151 2.729455 24 1 0 -2.933464 -0.265639 2.710438 25 6 0 -2.019407 2.791876 0.398952 26 1 0 -2.977735 3.183939 0.031893 27 1 0 -2.025562 2.944682 1.480903 28 6 0 -0.896649 3.630481 -0.246489 29 1 0 -0.989736 3.569421 -1.336269 30 1 0 -1.064195 4.681083 0.023525 31 6 0 1.352718 2.745095 -0.758663 32 1 0 0.989946 2.681338 -1.785792 33 6 0 0.497581 3.218917 0.160625 34 6 0 0.819886 3.390753 1.618329 35 1 0 0.211309 2.724494 2.239962 36 1 0 1.865260 3.188429 1.849998 37 1 0 0.597904 4.413719 1.942312 38 6 0 2.753756 2.250372 -0.565655 39 1 0 3.115726 2.445148 0.447086 40 7 0 -5.713684 -3.926610 -0.754452 41 1 0 -5.179291 -4.519095 -1.389727 42 1 0 -5.690528 -4.334736 0.180107 43 1 0 -6.680175 -3.878179 -1.076388 44 1 0 -5.279430 -2.934382 -0.730799 45 1 0 3.420460 2.793242 -1.246453 46 6 0 2.854633 0.738940 -0.851108 47 1 0 2.153823 0.213447 -0.194743 48 1 0 2.519228 0.557289 -1.882044 49 6 0 4.236951 0.161146 -0.681681 50 6 0 5.280549 0.669555 -1.635335 51 1 0 5.558030 1.703488 -1.403792 52 1 0 6.193559 0.074348 -1.630593 53 1 0 4.890042 0.669773 -2.658290 54 6 0 4.457488 -0.751999 0.278427 55 1 0 3.618190 -1.056253 0.900863 56 6 0 5.742083 -1.424744 0.596576 57 1 0 5.972349 -1.368515 1.660998 58 1 0 6.588234 -1.037142 0.034039 59 17 0 5.659757 -3.204039 0.228456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601641 0.0895209 0.0728187 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4812100001 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000042 0.000058 0.000017 Rot= 1.000000 -0.000250 0.000034 -0.000181 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090852 A.U. after 10 cycles NFock= 10 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 0.11975719D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136522 -0.000039132 -0.000014137 2 6 0.000013493 0.000041738 -0.000037350 3 6 -0.000000464 -0.000031320 0.000007322 4 6 -0.000000164 -0.000005009 -0.000002874 5 6 -0.000003877 -0.000008508 0.000008756 6 6 -0.000114074 0.000047542 0.000042683 7 1 0.000001303 0.000001638 -0.000022547 8 1 0.000002441 0.000002531 -0.000003761 9 1 0.000008620 -0.000002403 0.000003243 10 1 -0.000010374 0.000011658 -0.000001283 11 1 0.000010253 -0.000004054 -0.000021196 12 1 -0.000010346 0.000003504 0.000005614 13 6 0.000075140 0.000040998 -0.000042721 14 1 -0.000039063 -0.000003363 0.000032240 15 1 -0.000047649 -0.000017234 -0.000017972 16 1 -0.000006155 -0.000025673 0.000004371 17 6 -0.000014854 0.000008138 0.000001649 18 1 -0.000007471 -0.000040458 -0.000017732 19 1 0.000030106 0.000009290 0.000003461 20 1 -0.000005723 0.000002279 0.000001231 21 6 -0.000047607 0.000026747 -0.000021974 22 1 0.000069958 -0.000035943 0.000044225 23 1 -0.000005494 0.000031190 0.000006660 24 1 -0.000022954 -0.000030173 0.000027757 25 6 -0.000001518 -0.000008436 -0.000002975 26 1 -0.000010050 0.000006162 -0.000003752 27 1 -0.000001232 0.000003600 0.000014912 28 6 -0.000011336 -0.000009053 -0.000007306 29 1 -0.000003900 0.000001780 -0.000008655 30 1 -0.000002131 0.000018849 0.000003707 31 6 -0.000039527 0.000015965 -0.000001306 32 1 0.000004108 -0.000003098 0.000040633 33 6 0.000027960 -0.000017747 -0.000055803 34 6 0.000058679 -0.000003433 -0.000013691 35 1 -0.000019445 -0.000026965 0.000020359 36 1 -0.000027368 0.000005528 0.000002030 37 1 0.000000563 0.000033525 0.000021029 38 6 0.000006180 -0.000013453 0.000005200 39 1 0.000000985 0.000001456 -0.000007810 40 7 -0.000014658 0.000107495 0.000168716 41 1 0.000155335 -0.000161772 -0.000179718 42 1 -0.000039876 -0.000020135 0.000018344 43 1 -0.000105104 0.000010958 -0.000000379 44 1 -0.000001261 0.000063316 -0.000006322 45 1 -0.000001139 -0.000004420 0.000001109 46 6 -0.000013634 -0.000014598 0.000002711 47 1 0.000025442 0.000022535 -0.000017853 48 1 0.000009278 0.000000569 0.000033804 49 6 0.000036577 -0.000075369 0.000067031 50 6 -0.000044911 -0.000027194 0.000041088 51 1 -0.000005494 0.000013736 0.000009465 52 1 0.000017288 -0.000017257 0.000008290 53 1 -0.000007429 0.000005726 -0.000013709 54 6 -0.000029979 0.000087977 -0.000084104 55 1 0.000028431 0.000017897 -0.000031518 56 6 -0.000020039 0.000008423 -0.000032176 57 1 0.000010919 0.000001895 0.000041170 58 1 0.000008582 0.000011097 -0.000011271 59 17 -0.000001866 -0.000019544 -0.000006914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179718 RMS 0.000039525 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 = 0.12839 NET REACTION COORDINATE UP TO THIS POINT = 34.37944 # 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 -5.186318 -0.808521 -0.495037 2 6 0 -1.911990 1.338111 0.052739 3 6 0 -1.936940 0.271533 0.867389 4 6 0 -1.750572 -1.114442 0.299029 5 6 0 -3.032658 -1.983245 0.287254 6 6 0 -4.032581 -1.483063 -0.715658 7 1 0 -1.759816 1.142375 -1.009980 8 1 0 -1.361989 -1.049639 -0.722360 9 1 0 -0.996635 -1.652522 0.886435 10 1 0 -2.727373 -3.006211 0.025935 11 1 0 -3.454859 -2.027455 1.295279 12 1 0 -3.705433 -1.553716 -1.755863 13 6 0 -5.975026 -0.242741 -1.643141 14 1 0 -5.548806 -0.505683 -2.613187 15 1 0 -7.023762 -0.560172 -1.614749 16 1 0 -5.991730 0.850077 -1.572566 17 6 0 -5.745168 -0.508731 0.865395 18 1 0 -5.652535 0.564768 1.061176 19 1 0 -6.815547 -0.735338 0.915413 20 1 0 -5.235243 -1.030431 1.674993 21 6 0 -2.089293 0.336448 2.362210 22 1 0 -1.199113 -0.068774 2.857310 23 1 0 -2.243707 1.350457 2.730047 24 1 0 -2.936709 -0.264954 2.711756 25 6 0 -2.019053 2.791709 0.399132 26 1 0 -2.977703 3.183217 0.032203 27 1 0 -2.024932 2.945152 1.481038 28 6 0 -0.896953 3.630465 -0.247229 29 1 0 -0.990340 3.568421 -1.336963 30 1 0 -1.065087 4.681253 0.021907 31 6 0 1.352189 2.744159 -0.758827 32 1 0 0.988332 2.677207 -1.785207 33 6 0 0.497777 3.220264 0.159835 34 6 0 0.821295 3.395786 1.616979 35 1 0 0.210198 2.733694 2.240921 36 1 0 1.865790 3.190001 1.849191 37 1 0 0.603464 4.420772 1.938072 38 6 0 2.753776 2.250783 -0.566070 39 1 0 3.117045 2.449161 0.445440 40 7 0 -5.713925 -3.927668 -0.756835 41 1 0 -5.185035 -4.515727 -1.402576 42 1 0 -5.682020 -4.342920 0.174618 43 1 0 -6.684173 -3.877246 -1.068675 44 1 0 -5.280303 -2.934841 -0.730735 45 1 0 3.419157 2.791931 -1.249463 46 6 0 2.855378 0.738759 -0.847047 47 1 0 2.156856 0.214541 -0.187474 48 1 0 2.517635 0.553725 -1.876492 49 6 0 4.238552 0.162530 -0.680023 50 6 0 5.281460 0.676421 -1.631583 51 1 0 5.567473 1.705292 -1.386773 52 1 0 6.190304 0.074627 -1.638385 53 1 0 4.887013 0.693700 -2.653120 54 6 0 4.460884 -0.753261 0.276865 55 1 0 3.622608 -1.060277 0.899201 56 6 0 5.746429 -1.425880 0.591634 57 1 0 5.980948 -1.367792 1.655126 58 1 0 6.590649 -1.039762 0.025076 59 17 0 5.661251 -3.205900 0.227427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2599981 0.0894637 0.0727629 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.1229927667 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000067 0.000115 -0.000015 Rot= 1.000000 -0.000069 0.000010 -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) = -1298.96090707 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12247872D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282827 0.000095325 0.000015354 2 6 -0.000031662 -0.000088828 0.000081585 3 6 -0.000000290 0.000061163 -0.000024552 4 6 -0.000007471 -0.000000783 0.000008472 5 6 0.000027389 0.000041133 -0.000007574 6 6 0.000215148 -0.000089009 -0.000089236 7 1 0.000000467 -0.000002303 0.000018651 8 1 -0.000001104 -0.000004447 -0.000011937 9 1 -0.000002206 -0.000002363 -0.000000859 10 1 0.000037249 -0.000053449 -0.000012179 11 1 -0.000026629 0.000009267 0.000074966 12 1 0.000023382 -0.000007256 -0.000041331 13 6 -0.000087427 -0.000031578 0.000072331 14 1 0.000040416 -0.000012715 -0.000074154 15 1 0.000089285 0.000038162 0.000021243 16 1 -0.000004469 -0.000013589 0.000006231 17 6 0.000011548 0.000006251 0.000013335 18 1 0.000011247 0.000037653 0.000030012 19 1 -0.000038660 -0.000012450 -0.000013529 20 1 0.000017982 0.000006238 0.000017254 21 6 0.000058265 -0.000040118 0.000042727 22 1 -0.000099454 0.000063137 -0.000081036 23 1 0.000008670 -0.000042531 -0.000003819 24 1 0.000033822 0.000034583 -0.000030053 25 6 -0.000005054 0.000009273 0.000008533 26 1 0.000004774 -0.000002195 0.000002132 27 1 0.000001776 -0.000003950 -0.000015012 28 6 0.000013162 0.000016483 0.000003960 29 1 0.000006552 0.000000614 0.000011739 30 1 0.000000624 -0.000018017 -0.000007545 31 6 0.000042304 -0.000016316 0.000023863 32 1 -0.000014513 0.000005876 -0.000067054 33 6 -0.000021853 0.000018249 0.000099764 34 6 -0.000099210 0.000017769 0.000031724 35 1 0.000043322 0.000060149 -0.000043819 36 1 0.000029925 -0.000002273 -0.000012555 37 1 0.000001482 -0.000085319 -0.000042531 38 6 -0.000019699 0.000018617 -0.000002488 39 1 0.000012279 0.000006427 0.000040888 40 7 -0.000015218 -0.000287764 -0.000335949 41 1 -0.000370238 0.000379694 0.000450404 42 1 0.000061871 0.000091096 -0.000190340 43 1 0.000329357 -0.000052850 0.000053619 44 1 -0.000001076 -0.000124794 0.000009619 45 1 0.000016616 0.000018593 -0.000020753 46 6 0.000030672 0.000008078 0.000021080 47 1 -0.000038632 -0.000033485 0.000026832 48 1 -0.000021727 -0.000008371 -0.000061631 49 6 0.000022419 0.000070044 -0.000039737 50 6 0.000016892 0.000112597 -0.000064279 51 1 -0.000049730 -0.000149069 -0.000050478 52 1 -0.000033834 0.000026304 -0.000012308 53 1 0.000050719 -0.000029178 0.000158572 54 6 0.000030813 -0.000065754 0.000036230 55 1 -0.000000277 0.000005292 0.000001389 56 6 -0.000011770 -0.000006039 -0.000007947 57 1 -0.000013638 0.000005500 -0.000006009 58 1 -0.000012968 -0.000010187 -0.000000551 59 17 0.000021205 0.000033420 -0.000011266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450404 RMS 0.000084603 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 = 0.14395 NET REACTION COORDINATE UP TO THIS POINT = 34.52339 # 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 -5.186369 -0.809919 -0.496861 2 6 0 -1.913618 1.338955 0.053760 3 6 0 -1.937732 0.272409 0.868187 4 6 0 -1.750606 -1.113432 0.299767 5 6 0 -3.032261 -1.982744 0.287622 6 6 0 -4.031495 -1.483670 -0.716706 7 1 0 -1.761708 1.143310 -1.008981 8 1 0 -1.361793 -1.048511 -0.721549 9 1 0 -0.996586 -1.651158 0.887382 10 1 0 -2.726074 -3.005957 0.027550 11 1 0 -3.455442 -2.026069 1.295487 12 1 0 -3.703359 -1.554504 -1.756705 13 6 0 -5.974772 -0.245188 -1.645548 14 1 0 -5.548197 -0.508635 -2.615521 15 1 0 -7.023312 -0.562485 -1.616970 16 1 0 -5.991663 0.847695 -1.575601 17 6 0 -5.745963 -0.509576 0.863281 18 1 0 -5.653517 0.564116 1.058882 19 1 0 -6.816441 -0.736465 0.912646 20 1 0 -5.236256 -1.030737 1.673443 21 6 0 -2.089658 0.337086 2.362966 22 1 0 -1.198989 -0.066835 2.857380 23 1 0 -2.245097 1.350752 2.731025 24 1 0 -2.936211 -0.265212 2.712601 25 6 0 -2.020368 2.792580 0.400161 26 1 0 -2.978970 3.184328 0.033422 27 1 0 -2.025929 2.946036 1.482027 28 6 0 -0.898148 3.630993 -0.246538 29 1 0 -0.991150 3.567868 -1.336199 30 1 0 -1.066667 4.681932 0.021470 31 6 0 1.350743 2.743337 -0.756604 32 1 0 0.986669 2.674322 -1.782889 33 6 0 0.496566 3.221586 0.161234 34 6 0 0.820665 3.401126 1.617525 35 1 0 0.208647 2.742506 2.243873 36 1 0 1.864997 3.194368 1.849906 37 1 0 0.604685 4.427417 1.934921 38 6 0 2.752333 2.250178 -0.563346 39 1 0 3.116421 2.450912 0.447518 40 7 0 -5.711150 -3.929539 -0.758969 41 1 0 -5.180030 -4.518492 -1.400011 42 1 0 -5.681642 -4.341763 0.173461 43 1 0 -6.679599 -3.881141 -1.074625 44 1 0 -5.278051 -2.936759 -0.733541 45 1 0 3.417362 2.789548 -1.248616 46 6 0 2.853213 0.737372 -0.840887 47 1 0 2.156777 0.214550 -0.177778 48 1 0 2.511957 0.549933 -1.868917 49 6 0 4.236990 0.161461 -0.677503 50 6 0 5.276225 0.672977 -1.634127 51 1 0 5.561577 1.702833 -1.394519 52 1 0 6.185696 0.072261 -1.641953 53 1 0 4.878229 0.685561 -2.653966 54 6 0 4.462742 -0.753215 0.279707 55 1 0 3.626819 -1.059340 0.905571 56 6 0 5.749516 -1.425308 0.590196 57 1 0 5.986868 -1.368096 1.653127 58 1 0 6.591800 -1.037929 0.021675 59 17 0 5.665033 -3.204930 0.224056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2598984 0.0894572 0.0727503 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.0753195665 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000073 0.000008 0.000006 Rot= 1.000000 -0.000081 0.000014 -0.000105 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) = -1298.96090821 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12159927D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174950 -0.000064950 -0.000024229 2 6 0.000017875 0.000049421 -0.000037831 3 6 -0.000012408 -0.000040970 0.000036483 4 6 0.000000790 0.000000557 0.000000265 5 6 -0.000000518 -0.000025288 0.000012349 6 6 -0.000151771 0.000059905 0.000057874 7 1 0.000002220 0.000000183 -0.000011229 8 1 0.000002229 0.000004081 0.000003647 9 1 0.000003330 0.000000829 -0.000000611 10 1 -0.000025797 0.000043680 0.000007120 11 1 0.000019344 -0.000007596 -0.000056028 12 1 -0.000021919 0.000005724 0.000034144 13 6 0.000051974 0.000034671 -0.000033781 14 1 -0.000018139 0.000010756 0.000043131 15 1 -0.000040588 -0.000022354 -0.000003288 16 1 0.000006128 -0.000018844 -0.000007582 17 6 -0.000010173 0.000003571 -0.000007739 18 1 -0.000007661 -0.000045835 -0.000022520 19 1 0.000047357 0.000012143 0.000010665 20 1 -0.000016537 0.000002938 -0.000018246 21 6 -0.000043797 0.000046424 -0.000060417 22 1 0.000084903 -0.000050854 0.000053218 23 1 -0.000008293 0.000030802 -0.000002007 24 1 -0.000023712 -0.000028433 0.000015073 25 6 0.000001073 -0.000007079 -0.000006196 26 1 -0.000002992 0.000001930 -0.000002678 27 1 -0.000002123 0.000002381 0.000012490 28 6 -0.000014793 -0.000016317 -0.000003254 29 1 -0.000006991 -0.000000249 -0.000017485 30 1 -0.000001492 0.000024221 0.000008925 31 6 -0.000013205 0.000006645 0.000000370 32 1 -0.000000761 -0.000003374 0.000006844 33 6 0.000004219 -0.000008921 -0.000052532 34 6 0.000054081 -0.000023506 0.000007785 35 1 -0.000016939 -0.000031658 0.000026891 36 1 -0.000019608 0.000003479 0.000010176 37 1 -0.000009379 0.000051591 0.000025174 38 6 0.000017499 -0.000006250 0.000009698 39 1 -0.000009382 -0.000004479 -0.000026021 40 7 0.000010595 0.000213899 0.000186522 41 1 0.000229040 -0.000217823 -0.000269357 42 1 -0.000036672 -0.000056136 0.000134823 43 1 -0.000189559 0.000029316 -0.000029906 44 1 -0.000016533 0.000033376 -0.000018589 45 1 -0.000014076 -0.000012178 0.000019249 46 6 -0.000022474 -0.000002893 -0.000010851 47 1 0.000021691 0.000018510 -0.000019947 48 1 0.000012969 0.000004401 0.000030306 49 6 -0.000025344 -0.000029559 0.000010768 50 6 0.000022009 -0.000058636 0.000017826 51 1 0.000026450 0.000077014 0.000010465 52 1 -0.000006432 0.000009956 0.000011026 53 1 -0.000020614 -0.000001738 -0.000085286 54 6 -0.000001665 0.000017342 0.000000601 55 1 -0.000017879 -0.000006976 0.000014066 56 6 0.000018271 -0.000004795 0.000024206 57 1 -0.000007922 -0.000008631 -0.000026014 58 1 0.000004620 0.000001245 0.000012816 59 17 0.000004530 0.000005330 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269357 RMS 0.000051987 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 = 0.13074 NET REACTION COORDINATE UP TO THIS POINT = 34.65413 # 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 -5.184059 -0.809560 -0.497423 2 6 0 -1.914209 1.339946 0.053360 3 6 0 -1.937233 0.272989 0.867638 4 6 0 -1.749411 -1.112454 0.298488 5 6 0 -3.030343 -1.982873 0.286314 6 6 0 -4.030454 -1.484357 -0.717315 7 1 0 -1.763032 1.144738 -1.009592 8 1 0 -1.361027 -1.046596 -0.722927 9 1 0 -0.994650 -1.649819 0.885481 10 1 0 -2.723653 -3.005442 0.025343 11 1 0 -3.452976 -2.027421 1.294141 12 1 0 -3.703260 -1.556238 -1.757470 13 6 0 -5.972921 -0.245208 -1.646063 14 1 0 -5.547861 -0.510413 -2.616056 15 1 0 -7.021965 -0.561413 -1.616205 16 1 0 -5.988449 0.847725 -1.577479 17 6 0 -5.742497 -0.507809 0.862834 18 1 0 -5.646533 0.565419 1.058314 19 1 0 -6.813461 -0.731294 0.912760 20 1 0 -5.234098 -1.030666 1.672624 21 6 0 -2.088036 0.337124 2.362589 22 1 0 -1.196964 -0.067773 2.856530 23 1 0 -2.242786 1.350872 2.731029 24 1 0 -2.934672 -0.265095 2.712776 25 6 0 -2.021629 2.793348 0.400333 26 1 0 -2.980112 3.185005 0.033152 27 1 0 -2.027935 2.946430 1.482291 28 6 0 -0.899187 3.632158 -0.245459 29 1 0 -0.991811 3.569627 -1.335221 30 1 0 -1.067712 4.683003 0.023138 31 6 0 1.349331 2.742896 -0.754534 32 1 0 0.985243 2.673271 -1.780623 33 6 0 0.495312 3.222325 0.162768 34 6 0 0.818846 3.401790 1.619390 35 1 0 0.206521 2.742680 2.245198 36 1 0 1.862952 3.195080 1.852515 37 1 0 0.602529 4.428032 1.937348 38 6 0 2.750747 2.249254 -0.561124 39 1 0 3.115066 2.450779 0.449379 40 7 0 -5.708784 -3.930577 -0.759899 41 1 0 -5.170610 -4.520814 -1.396272 42 1 0 -5.687985 -4.341409 0.173966 43 1 0 -6.675095 -3.883197 -1.084216 44 1 0 -5.276916 -2.937123 -0.733148 45 1 0 3.415521 2.788005 -1.246926 46 6 0 2.851189 0.736268 -0.837501 47 1 0 2.156633 0.214461 -0.171884 48 1 0 2.507045 0.547594 -1.864143 49 6 0 4.235204 0.159885 -0.677104 50 6 0 5.270648 0.665475 -1.640928 51 1 0 5.544847 1.702517 -1.419160 52 1 0 6.186377 0.074503 -1.637212 53 1 0 4.873790 0.655992 -2.661590 54 6 0 4.463543 -0.751104 0.283080 55 1 0 3.629344 -1.053720 0.913052 56 6 0 5.750303 -1.424339 0.591722 57 1 0 5.988131 -1.368986 1.654516 58 1 0 6.592635 -1.036582 0.023575 59 17 0 5.665030 -3.203553 0.223019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2598792 0.0895057 0.0727864 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2493521049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000009 -0.000091 -0.000037 Rot= 1.000000 -0.000009 0.000001 -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) = -1298.96090661 A.U. after 10 cycles NFock= 10 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 0.11942083D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395044 0.000131599 0.000060684 2 6 -0.000036553 -0.000128926 0.000119965 3 6 0.000019102 0.000108698 -0.000086908 4 6 -0.000000777 0.000005345 -0.000014747 5 6 0.000002737 0.000043247 -0.000024797 6 6 0.000323406 -0.000136038 -0.000095849 7 1 0.000010116 -0.000006356 0.000015120 8 1 -0.000003757 -0.000006833 -0.000001375 9 1 -0.000006210 -0.000009742 0.000000299 10 1 0.000048013 -0.000089189 -0.000007182 11 1 -0.000030975 0.000013249 0.000075855 12 1 0.000017795 -0.000000427 -0.000021566 13 6 -0.000113740 -0.000039472 0.000045529 14 1 0.000052652 0.000000707 -0.000041406 15 1 0.000081463 0.000029050 0.000021046 16 1 -0.000000874 0.000012123 -0.000001035 17 6 0.000066935 0.000000704 -0.000033522 18 1 0.000001232 0.000065888 0.000031150 19 1 -0.000058469 -0.000028147 -0.000020193 20 1 0.000020572 -0.000004158 0.000031344 21 6 0.000070123 -0.000077670 0.000089687 22 1 -0.000143353 0.000091938 -0.000097054 23 1 0.000011173 -0.000050878 -0.000000477 24 1 0.000053896 0.000048132 -0.000038330 25 6 -0.000009308 0.000006005 0.000011350 26 1 0.000003910 -0.000002532 -0.000001717 27 1 0.000007209 -0.000004809 -0.000016445 28 6 0.000009427 0.000021144 0.000004514 29 1 0.000004496 0.000001359 0.000005870 30 1 0.000001223 -0.000012941 -0.000009030 31 6 0.000023695 -0.000012391 0.000036750 32 1 -0.000024537 0.000007113 -0.000089802 33 6 -0.000007565 0.000006920 0.000095266 34 6 -0.000078983 0.000014456 0.000028708 35 1 0.000031224 0.000034874 -0.000023224 36 1 0.000038719 -0.000011573 -0.000018325 37 1 0.000002038 -0.000058721 -0.000042876 38 6 -0.000018843 0.000017390 -0.000007468 39 1 0.000022699 -0.000001004 0.000039042 40 7 0.000087120 -0.000444704 -0.000362316 41 1 -0.000495186 0.000470394 0.000569645 42 1 0.000066257 0.000126535 -0.000293511 43 1 0.000334155 -0.000051110 0.000054482 44 1 0.000016991 -0.000091326 0.000029633 45 1 0.000027441 0.000026659 -0.000025247 46 6 0.000026698 0.000002099 0.000033316 47 1 -0.000052296 -0.000046915 0.000026869 48 1 -0.000019751 0.000002874 -0.000075962 49 6 0.000028159 0.000011094 0.000006869 50 6 -0.000036261 0.000044918 -0.000043603 51 1 -0.000015709 -0.000063224 -0.000000518 52 1 0.000013657 -0.000021861 -0.000004434 53 1 0.000026135 0.000014770 0.000074088 54 6 0.000032493 -0.000019661 0.000024632 55 1 0.000007711 0.000005134 -0.000014320 56 6 -0.000031098 0.000017424 -0.000029823 57 1 -0.000004581 0.000008480 0.000038180 58 1 -0.000002598 -0.000002679 -0.000020981 59 17 -0.000004201 0.000032967 -0.000005846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569645 RMS 0.000104662 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 = 0.14384 NET REACTION COORDINATE UP TO THIS POINT = 34.79797 # 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 -5.182756 -0.809015 -0.497546 2 6 0 -1.914722 1.339063 0.053297 3 6 0 -1.936236 0.271532 0.866488 4 6 0 -1.748059 -1.113343 0.296050 5 6 0 -3.028826 -1.984000 0.283973 6 6 0 -4.029201 -1.484700 -0.719084 7 1 0 -1.763852 1.144882 -1.009935 8 1 0 -1.360338 -1.046622 -0.725568 9 1 0 -0.992859 -1.651026 0.882192 10 1 0 -2.721822 -3.006700 0.022745 11 1 0 -3.451176 -2.028658 1.292148 12 1 0 -3.702993 -1.556449 -1.759601 13 6 0 -5.972245 -0.243597 -1.645092 14 1 0 -5.548512 -0.509269 -2.615719 15 1 0 -7.021544 -0.558019 -1.613684 16 1 0 -5.985938 0.849423 -1.576354 17 6 0 -5.738901 -0.506803 0.863498 18 1 0 -5.641351 0.566472 1.059354 19 1 0 -6.810287 -0.729139 0.914457 20 1 0 -5.230037 -1.030399 1.672698 21 6 0 -2.086306 0.334145 2.361632 22 1 0 -1.194733 -0.069678 2.854354 23 1 0 -2.241952 1.347160 2.731231 24 1 0 -2.931925 -0.269188 2.711573 25 6 0 -2.022281 2.792150 0.401614 26 1 0 -2.980587 3.184260 0.034477 27 1 0 -2.028796 2.944134 1.483692 28 6 0 -0.899465 3.631502 -0.242932 29 1 0 -0.992288 3.571035 -1.332802 30 1 0 -1.067332 4.681965 0.027596 31 6 0 1.349111 2.743845 -0.754559 32 1 0 0.985481 2.678175 -1.781311 33 6 0 0.494835 3.219991 0.164314 34 6 0 0.818221 3.394613 1.621480 35 1 0 0.208087 2.731642 2.245107 36 1 0 1.863091 3.189888 1.853194 37 1 0 0.599204 4.419024 1.942946 38 6 0 2.750321 2.249276 -0.561927 39 1 0 3.114162 2.447499 0.449468 40 7 0 -5.709144 -3.929286 -0.758911 41 1 0 -5.167313 -4.524126 -1.385116 42 1 0 -5.696421 -4.333250 0.177438 43 1 0 -6.671833 -3.883269 -1.092075 44 1 0 -5.275916 -2.936449 -0.734258 45 1 0 3.415811 2.789803 -1.245726 46 6 0 2.850581 0.736882 -0.842449 47 1 0 2.153665 0.213439 -0.180347 48 1 0 2.509399 0.551430 -1.870792 49 6 0 4.234048 0.160016 -0.679089 50 6 0 5.270665 0.662188 -1.643264 51 1 0 5.539997 1.702064 -1.428649 52 1 0 6.188636 0.074556 -1.632101 53 1 0 4.876996 0.643235 -2.665131 54 6 0 4.460967 -0.748195 0.283904 55 1 0 3.625804 -1.049043 0.913352 56 6 0 5.747063 -1.420834 0.595818 57 1 0 5.981236 -1.366757 1.659573 58 1 0 6.590935 -1.031851 0.030840 59 17 0 5.664324 -3.199661 0.224253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601458 0.0895414 0.0728383 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6024828104 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000059 -0.000109 -0.000003 Rot= 1.000000 -0.000088 0.000004 -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) = -1298.96090710 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12071961D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309347 -0.000105699 -0.000052923 2 6 0.000032293 0.000061471 -0.000082996 3 6 -0.000023190 -0.000062197 0.000073728 4 6 0.000006975 -0.000001521 0.000007823 5 6 0.000022571 -0.000043697 0.000020699 6 6 -0.000263517 0.000103013 0.000069728 7 1 -0.000007966 0.000006185 0.000037597 8 1 0.000000370 0.000003677 0.000008708 9 1 -0.000000666 0.000004675 0.000000200 10 1 -0.000045068 0.000073134 0.000007297 11 1 0.000020649 -0.000008102 -0.000060736 12 1 -0.000010601 0.000001332 0.000017953 13 6 0.000060362 0.000041734 -0.000034629 14 1 -0.000023751 0.000014737 0.000047405 15 1 -0.000044887 -0.000026895 -0.000009633 16 1 -0.000001129 -0.000023555 -0.000007824 17 6 -0.000057440 0.000028468 0.000044655 18 1 -0.000020163 -0.000091566 -0.000034068 19 1 0.000081295 0.000015512 0.000017183 20 1 -0.000035346 0.000020352 -0.000042113 21 6 -0.000028458 0.000048026 -0.000135875 22 1 0.000114947 -0.000072705 0.000065410 23 1 -0.000020974 0.000069598 0.000003510 24 1 -0.000045950 -0.000052281 0.000023689 25 6 0.000002417 0.000001039 -0.000004250 26 1 0.000003395 -0.000001302 0.000004609 27 1 -0.000000585 0.000000322 0.000006491 28 6 -0.000001070 -0.000002669 0.000002232 29 1 0.000004669 -0.000002464 0.000014310 30 1 0.000001953 -0.000015934 -0.000002215 31 6 -0.000024114 0.000006995 -0.000025935 32 1 0.000020705 -0.000001363 0.000064818 33 6 0.000000127 -0.000003975 -0.000043927 34 6 0.000026497 -0.000003691 -0.000037071 35 1 -0.000027081 -0.000021799 0.000011991 36 1 -0.000005945 0.000007960 0.000004206 37 1 0.000004563 0.000024591 0.000022145 38 6 -0.000008718 -0.000007666 0.000001811 39 1 -0.000004415 0.000006807 -0.000004380 40 7 -0.000095608 0.000295696 0.000251844 41 1 0.000324893 -0.000282211 -0.000349729 42 1 -0.000046528 -0.000091825 0.000178493 43 1 -0.000188808 0.000046913 -0.000026665 44 1 -0.000005852 0.000018878 -0.000046860 45 1 -0.000002777 0.000002227 -0.000001344 46 6 -0.000036584 0.000006723 -0.000021229 47 1 0.000022096 0.000017334 -0.000011091 48 1 0.000005902 -0.000003253 0.000021244 49 6 -0.000026282 0.000082748 -0.000086333 50 6 0.000038400 0.000033460 -0.000093264 51 1 -0.000002928 -0.000114027 -0.000012243 52 1 -0.000061484 0.000065511 -0.000023239 53 1 0.000049000 0.000023665 0.000119600 54 6 -0.000000863 -0.000065786 0.000063429 55 1 -0.000019864 -0.000014599 0.000010681 56 6 0.000020863 -0.000036556 0.000048956 57 1 0.000005022 0.000003430 -0.000032847 58 1 0.000010150 0.000002782 -0.000000873 59 17 -0.000000849 0.000018341 0.000011846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349729 RMS 0.000074240 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 = 0.13519 NET REACTION COORDINATE UP TO THIS POINT = 34.93317 # 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 -5.181871 -0.808484 -0.497315 2 6 0 -1.914079 1.337471 0.053046 3 6 0 -1.934833 0.268918 0.865130 4 6 0 -1.747442 -1.115314 0.292912 5 6 0 -3.028369 -1.985823 0.281231 6 6 0 -4.029970 -1.485533 -0.720140 7 1 0 -1.764566 1.144502 -1.010500 8 1 0 -1.360831 -1.047414 -0.729050 9 1 0 -0.991643 -1.653777 0.877567 10 1 0 -2.722122 -3.008051 0.018216 11 1 0 -3.449516 -2.031805 1.289683 12 1 0 -3.705353 -1.557814 -1.761083 13 6 0 -5.972164 -0.242036 -1.643889 14 1 0 -5.549830 -0.507909 -2.614923 15 1 0 -7.021817 -0.555608 -1.611499 16 1 0 -5.984667 0.850901 -1.574967 17 6 0 -5.736512 -0.506095 0.864335 18 1 0 -5.638905 0.567020 1.059618 19 1 0 -6.807611 -0.728460 0.916942 20 1 0 -5.226611 -1.029428 1.672880 21 6 0 -2.082931 0.330000 2.360375 22 1 0 -1.190543 -0.074783 2.851743 23 1 0 -2.238184 1.342822 2.731153 24 1 0 -2.928148 -0.273927 2.710827 25 6 0 -2.021790 2.790096 0.403203 26 1 0 -2.980697 3.182191 0.037687 27 1 0 -2.027155 2.940800 1.485470 28 6 0 -0.900084 3.630642 -0.241562 29 1 0 -0.993764 3.571123 -1.331387 30 1 0 -1.068266 4.680739 0.030164 31 6 0 1.348907 2.745405 -0.755748 32 1 0 0.985025 2.681250 -1.782374 33 6 0 0.494671 3.219398 0.164234 34 6 0 0.818277 3.391097 1.621784 35 1 0 0.210506 2.724286 2.243871 36 1 0 1.863871 3.189065 1.852490 37 1 0 0.596201 4.413967 1.946460 38 6 0 2.750230 2.250877 -0.564102 39 1 0 3.113853 2.447393 0.447692 40 7 0 -5.713088 -3.928343 -0.756086 41 1 0 -5.173045 -4.522661 -1.385975 42 1 0 -5.697915 -4.334118 0.179773 43 1 0 -6.677204 -3.880554 -1.085780 44 1 0 -5.278939 -2.935959 -0.732163 45 1 0 3.415758 2.792675 -1.246860 46 6 0 2.850760 0.738974 -0.847210 47 1 0 2.152013 0.214530 -0.187934 48 1 0 2.512456 0.555411 -1.876800 49 6 0 4.233752 0.161883 -0.680732 50 6 0 5.273868 0.667298 -1.639621 51 1 0 5.549876 1.702916 -1.414447 52 1 0 6.187953 0.073943 -1.634189 53 1 0 4.880692 0.661301 -2.661432 54 6 0 4.457735 -0.748490 0.281147 55 1 0 3.620485 -1.051457 0.906922 56 6 0 5.743703 -1.419581 0.596974 57 1 0 5.975061 -1.363941 1.661219 58 1 0 6.588549 -1.029924 0.033799 59 17 0 5.664107 -3.198634 0.227164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602605 0.0895518 0.0728517 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.7109434777 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000018 0.000010 -0.000009 Rot= 1.000000 -0.000101 -0.000002 -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) = -1298.96090844 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11960442D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233745 0.000080523 0.000045120 2 6 -0.000028178 -0.000047148 0.000056492 3 6 0.000024807 0.000043235 -0.000066944 4 6 -0.000010794 -0.000004807 -0.000016755 5 6 -0.000017949 0.000026910 -0.000037196 6 6 0.000216692 -0.000080933 -0.000053418 7 1 0.000006788 -0.000003696 -0.000020759 8 1 -0.000006049 -0.000002193 0.000006636 9 1 -0.000007229 0.000000835 0.000002639 10 1 0.000028047 -0.000046594 0.000000591 11 1 -0.000015047 0.000004850 0.000048071 12 1 0.000012899 0.000004747 -0.000008947 13 6 -0.000025030 -0.000028556 0.000028676 14 1 0.000016185 -0.000008904 -0.000029551 15 1 0.000028988 0.000009868 0.000002139 16 1 -0.000014069 0.000025172 0.000002192 17 6 0.000053477 -0.000014401 -0.000024115 18 1 -0.000000735 0.000062655 0.000022826 19 1 -0.000049512 -0.000020090 -0.000018093 20 1 0.000017493 -0.000008551 0.000024871 21 6 0.000039543 -0.000042213 0.000093161 22 1 -0.000083450 0.000058306 -0.000048446 23 1 0.000008374 -0.000053490 -0.000002859 24 1 0.000025332 0.000026899 -0.000005571 25 6 0.000004963 -0.000012111 0.000004119 26 1 -0.000007829 0.000004687 -0.000008197 27 1 0.000001717 0.000002354 0.000001390 28 6 0.000006690 0.000010662 0.000008349 29 1 0.000001484 0.000003887 -0.000002300 30 1 0.000003574 -0.000008967 -0.000006994 31 6 0.000000665 -0.000000839 0.000017376 32 1 -0.000003748 0.000003518 -0.000013722 33 6 -0.000002341 0.000003958 0.000035833 34 6 -0.000042100 0.000019062 0.000013378 35 1 0.000022545 0.000033287 -0.000033640 36 1 0.000009391 -0.000001306 -0.000001270 37 1 0.000011420 -0.000050507 -0.000021687 38 6 -0.000005369 -0.000001992 -0.000000827 39 1 0.000002970 -0.000000540 0.000003796 40 7 0.000100016 -0.000144918 -0.000167464 41 1 -0.000211342 0.000139445 0.000203194 42 1 0.000034705 0.000026235 -0.000064796 43 1 0.000068574 -0.000027401 -0.000014246 44 1 0.000007243 0.000002079 0.000043795 45 1 0.000006825 0.000000104 -0.000006660 46 6 0.000016173 -0.000000338 0.000001168 47 1 -0.000003702 -0.000003122 0.000010164 48 1 -0.000001867 -0.000001390 0.000002953 49 6 -0.000001230 -0.000045805 0.000042094 50 6 -0.000050036 -0.000021475 0.000065955 51 1 0.000011672 0.000075492 0.000031981 52 1 0.000067513 -0.000051754 0.000005799 53 1 -0.000034950 0.000003243 -0.000080425 54 6 -0.000048297 0.000077969 -0.000057908 55 1 0.000023034 0.000008477 -0.000015441 56 6 0.000029418 0.000029108 -0.000013372 57 1 0.000016530 -0.000001341 0.000010585 58 1 -0.000012998 -0.000009809 0.000011633 59 17 -0.000008153 -0.000042376 -0.000005376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233745 RMS 0.000049194 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 = 0.13344 NET REACTION COORDINATE UP TO THIS POINT = 35.06660 # 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 -5.183567 -0.809756 -0.497321 2 6 0 -1.913826 1.337013 0.052918 3 6 0 -1.934639 0.268525 0.864792 4 6 0 -1.747889 -1.115814 0.292564 5 6 0 -3.029084 -1.985925 0.281698 6 6 0 -4.030306 -1.485849 -0.719991 7 1 0 -1.764079 1.144117 -1.010750 8 1 0 -1.361834 -1.048197 -0.729607 9 1 0 -0.992011 -1.654475 0.876923 10 1 0 -2.722880 -3.008726 0.019743 11 1 0 -3.450253 -2.030742 1.290370 12 1 0 -3.705503 -1.557756 -1.760869 13 6 0 -5.973872 -0.244101 -1.644270 14 1 0 -5.550540 -0.509639 -2.615113 15 1 0 -7.023160 -0.558513 -1.612426 16 1 0 -5.987513 0.848967 -1.575483 17 6 0 -5.738418 -0.507651 0.864125 18 1 0 -5.645484 0.566430 1.058057 19 1 0 -6.808839 -0.734552 0.917265 20 1 0 -5.225934 -1.027830 1.673276 21 6 0 -2.082629 0.329334 2.360256 22 1 0 -1.189515 -0.073100 2.851146 23 1 0 -2.239855 1.341585 2.731192 24 1 0 -2.926329 -0.276181 2.710851 25 6 0 -2.021300 2.789682 0.403128 26 1 0 -2.980452 3.181749 0.038051 27 1 0 -2.026052 2.940368 1.485429 28 6 0 -0.900041 3.630519 -0.242202 29 1 0 -0.994034 3.570663 -1.332041 30 1 0 -1.068618 4.680679 0.029158 31 6 0 1.348931 2.745390 -0.756618 32 1 0 0.984451 2.680117 -1.783148 33 6 0 0.495085 3.220119 0.163374 34 6 0 0.819789 3.394293 1.620328 35 1 0 0.211635 2.729809 2.244258 36 1 0 1.865346 3.191535 1.850697 37 1 0 0.599191 4.418085 1.942647 38 6 0 2.750525 2.251474 -0.565164 39 1 0 3.114953 2.449893 0.446002 40 7 0 -5.714498 -3.928112 -0.755144 41 1 0 -5.184565 -4.520914 -1.393301 42 1 0 -5.687629 -4.337301 0.178750 43 1 0 -6.682482 -3.878029 -1.072663 44 1 0 -5.278966 -2.936247 -0.731808 45 1 0 3.415613 2.791979 -1.249438 46 6 0 2.851144 0.739179 -0.845671 47 1 0 2.152917 0.215423 -0.185260 48 1 0 2.512511 0.553897 -1.874881 49 6 0 4.234395 0.163171 -0.679402 50 6 0 5.276455 0.675393 -1.632843 51 1 0 5.568037 1.702419 -1.385531 52 1 0 6.182486 0.069077 -1.644144 53 1 0 4.878904 0.697686 -2.653328 54 6 0 4.458338 -0.750143 0.279203 55 1 0 3.620996 -1.056542 0.903009 56 6 0 5.744968 -1.420704 0.593735 57 1 0 5.978777 -1.363504 1.657480 58 1 0 6.588663 -1.032134 0.028131 59 17 0 5.663831 -3.200510 0.226988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601903 0.0895285 0.0728194 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5376116566 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000021 0.000132 0.000047 Rot= 1.000000 -0.000043 0.000001 -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) = -1298.96090649 A.U. after 10 cycles NFock= 10 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 0.12404423D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474160 -0.000152320 -0.000109046 2 6 0.000040931 0.000099773 -0.000141394 3 6 -0.000043457 -0.000109714 0.000124910 4 6 0.000014489 -0.000003124 0.000023204 5 6 0.000051277 -0.000057797 0.000041756 6 6 -0.000429747 0.000181388 0.000063190 7 1 -0.000025930 0.000011401 0.000060440 8 1 0.000008361 0.000002870 -0.000000744 9 1 0.000005807 0.000007998 0.000002846 10 1 -0.000056187 0.000105916 0.000006090 11 1 0.000021534 -0.000008856 -0.000060324 12 1 0.000014299 -0.000007884 -0.000011724 13 6 0.000098255 0.000059434 -0.000029718 14 1 -0.000045707 0.000008820 0.000043968 15 1 -0.000047787 -0.000029625 -0.000004938 16 1 0.000001405 -0.000060861 0.000003379 17 6 -0.000125892 0.000043346 0.000108094 18 1 -0.000006566 -0.000134850 -0.000033550 19 1 0.000104536 0.000034041 0.000029448 20 1 -0.000050675 0.000039128 -0.000062101 21 6 -0.000038830 0.000073009 -0.000182421 22 1 0.000160695 -0.000093706 0.000087737 23 1 -0.000020742 0.000089938 0.000003762 24 1 -0.000077826 -0.000068045 0.000034167 25 6 -0.000005856 0.000018622 0.000002805 26 1 0.000019203 -0.000009564 0.000012452 27 1 -0.000007331 -0.000002051 -0.000015665 28 6 -0.000000321 -0.000001290 -0.000000125 29 1 0.000011209 -0.000006850 0.000035869 30 1 0.000000385 -0.000031844 -0.000001928 31 6 -0.000021387 0.000006903 -0.000063059 32 1 0.000034717 -0.000006178 0.000099468 33 6 -0.000012949 0.000009583 -0.000050541 34 6 0.000028629 0.000009439 -0.000051893 35 1 -0.000025126 -0.000031184 0.000015390 36 1 -0.000016917 -0.000001924 0.000006132 37 1 0.000000611 0.000030389 0.000027809 38 6 -0.000011324 0.000008263 -0.000006219 39 1 -0.000008565 0.000001259 -0.000003929 40 7 -0.000307147 0.000260321 0.000297234 41 1 0.000378455 -0.000260840 -0.000367255 42 1 -0.000067120 -0.000062911 0.000093659 43 1 -0.000031473 0.000031236 0.000065919 44 1 0.000010281 0.000013096 -0.000096949 45 1 -0.000005208 0.000000027 0.000003591 46 6 -0.000029992 0.000022869 -0.000016311 47 1 0.000006562 0.000002885 -0.000002536 48 1 -0.000004038 -0.000001050 0.000005310 49 6 -0.000004971 0.000216176 -0.000166420 50 6 0.000096051 0.000221983 -0.000156157 51 1 -0.000090722 -0.000312945 -0.000114657 52 1 -0.000123157 0.000123750 -0.000037132 53 1 0.000120773 -0.000043576 0.000324453 54 6 0.000066191 -0.000216419 0.000147196 55 1 -0.000018971 -0.000010815 0.000026871 56 6 -0.000012222 -0.000049981 0.000034154 57 1 -0.000015714 0.000000971 -0.000048522 58 1 0.000005736 -0.000001054 -0.000003204 59 17 0.000015305 0.000042420 0.000007161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474160 RMS 0.000104877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001382283 Current lowest Hessian eigenvalue = 0.0000030463 Pt257 Step number 1 out of a maximum of 20 Point Number: 257 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14644 NET REACTION COORDINATE UP TO THIS POINT = 35.21304 # 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 -5.183421 -0.809870 -0.497128 2 6 0 -1.914064 1.336963 0.052637 3 6 0 -1.935234 0.268768 0.865085 4 6 0 -1.748273 -1.115807 0.293555 5 6 0 -3.029438 -1.985915 0.282306 6 6 0 -4.030668 -1.485980 -0.719554 7 1 0 -1.764421 1.143518 -1.010805 8 1 0 -1.361580 -1.048605 -0.728404 9 1 0 -0.992720 -1.654190 0.878592 10 1 0 -2.723348 -3.008478 0.020160 11 1 0 -3.450768 -2.031005 1.290795 12 1 0 -3.705384 -1.557872 -1.760328 13 6 0 -5.973650 -0.244073 -1.644056 14 1 0 -5.550327 -0.509200 -2.614886 15 1 0 -7.022919 -0.558923 -1.612405 16 1 0 -5.987652 0.848918 -1.574908 17 6 0 -5.738981 -0.507959 0.864261 18 1 0 -5.643662 0.565499 1.059241 19 1 0 -6.809724 -0.732493 0.916508 20 1 0 -5.228328 -1.029963 1.673212 21 6 0 -2.083583 0.330398 2.360323 22 1 0 -1.191275 -0.073771 2.851907 23 1 0 -2.239191 1.343210 2.730722 24 1 0 -2.928717 -0.273509 2.710845 25 6 0 -2.021652 2.789770 0.402130 26 1 0 -2.980546 3.181655 0.036301 27 1 0 -2.027187 2.940970 1.484332 28 6 0 -0.900053 3.630287 -0.242919 29 1 0 -0.993225 3.569675 -1.332709 30 1 0 -1.069039 4.680497 0.027646 31 6 0 1.349461 2.745590 -0.755422 32 1 0 0.985664 2.679455 -1.781926 33 6 0 0.494856 3.220541 0.163710 34 6 0 0.818413 3.395252 1.620788 35 1 0 0.208535 2.731919 2.244335 36 1 0 1.863356 3.190902 1.852465 37 1 0 0.599124 4.419513 1.942564 38 6 0 2.751131 2.252357 -0.563124 39 1 0 3.114643 2.450300 0.448443 40 7 0 -5.714266 -3.929144 -0.756239 41 1 0 -5.179086 -4.522297 -1.390777 42 1 0 -5.693341 -4.337240 0.178405 43 1 0 -6.680285 -3.880006 -1.079847 44 1 0 -5.279412 -2.937070 -0.732272 45 1 0 3.416298 2.793839 -1.246529 46 6 0 2.852579 0.740319 -0.844677 47 1 0 2.154689 0.215923 -0.184437 48 1 0 2.513596 0.555570 -1.873860 49 6 0 4.235966 0.163986 -0.679201 50 6 0 5.276258 0.673509 -1.635745 51 1 0 5.555992 1.706324 -1.402593 52 1 0 6.188503 0.077122 -1.636373 53 1 0 4.881653 0.676961 -2.656950 54 6 0 4.460194 -0.749357 0.279815 55 1 0 3.623165 -1.054373 0.904819 56 6 0 5.746254 -1.421499 0.593486 57 1 0 5.980541 -1.364773 1.656993 58 1 0 6.590138 -1.033826 0.027646 59 17 0 5.663160 -3.201000 0.226374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601139 0.0895175 0.0728082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4405774024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000018 -0.000027 -0.000028 Rot= 1.000000 0.000015 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) = -1298.96090918 A.U. after 9 cycles NFock= 9 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 0.12088203D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039200 0.000017941 0.000001647 2 6 -0.000005810 0.000001581 0.000014479 3 6 0.000003282 0.000000199 -0.000005234 4 6 0.000004140 -0.000000529 0.000000578 5 6 -0.000007402 0.000007369 0.000005147 6 6 0.000032729 -0.000010454 -0.000000568 7 1 0.000006665 -0.000001469 -0.000025046 8 1 0.000002113 0.000000699 -0.000003487 9 1 0.000001321 0.000000403 -0.000001415 10 1 0.000007470 -0.000016375 -0.000003489 11 1 -0.000001504 0.000000714 -0.000000448 12 1 -0.000006749 0.000003388 0.000000971 13 6 -0.000005267 0.000032319 0.000017447 14 1 0.000003735 -0.000006245 -0.000018595 15 1 0.000009003 0.000001254 -0.000002807 16 1 -0.000004786 -0.000031314 0.000000979 17 6 0.000020159 -0.000006478 -0.000013517 18 1 -0.000003277 0.000010353 -0.000001036 19 1 -0.000011020 -0.000002798 -0.000002612 20 1 0.000007121 -0.000008272 0.000011889 21 6 -0.000026160 -0.000008798 0.000008235 22 1 0.000011434 -0.000000991 0.000004396 23 1 0.000002081 0.000011594 0.000003100 24 1 0.000008432 -0.000001989 0.000003530 25 6 -0.000002762 -0.000004791 0.000002264 26 1 -0.000001562 0.000001137 -0.000000896 27 1 0.000000072 0.000000677 -0.000001465 28 6 -0.000013396 -0.000012322 -0.000004462 29 1 -0.000006932 0.000000216 -0.000014791 30 1 -0.000003360 0.000024997 0.000005614 31 6 -0.000000998 0.000003386 0.000019566 32 1 -0.000013951 0.000001475 -0.000032204 33 6 0.000015758 -0.000009256 -0.000003259 34 6 0.000019305 -0.000021555 0.000012224 35 1 -0.000005054 -0.000005146 0.000014642 36 1 -0.000001584 -0.000000154 -0.000003058 37 1 -0.000010590 0.000025831 0.000005395 38 6 0.000014086 0.000003143 0.000004853 39 1 0.000002698 0.000001367 0.000000670 40 7 0.000011044 0.000002019 -0.000033576 41 1 0.000000542 -0.000001732 0.000012685 42 1 0.000002956 -0.000003103 0.000006528 43 1 -0.000012446 0.000000660 0.000004777 44 1 -0.000001962 0.000007818 0.000010265 45 1 -0.000002443 -0.000001856 0.000003557 46 6 0.000004540 -0.000012472 0.000005373 47 1 -0.000001851 -0.000000365 0.000001287 48 1 0.000000747 -0.000001964 0.000000762 49 6 0.000022071 -0.000095679 0.000078332 50 6 -0.000013510 -0.000074220 0.000061527 51 1 0.000024995 0.000102411 0.000025050 52 1 0.000025600 -0.000026788 0.000021936 53 1 -0.000040805 0.000006907 -0.000109955 54 6 0.000002496 0.000066672 -0.000067171 55 1 -0.000001036 0.000004186 -0.000003708 56 6 -0.000044487 0.000007392 -0.000038802 57 1 0.000004672 0.000000771 0.000051353 58 1 0.000020891 0.000018276 -0.000023696 59 17 -0.000002256 -0.000000043 -0.000005761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109955 RMS 0.000022132 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 = 0.08318 NET REACTION COORDINATE UP TO THIS POINT = 35.29622 # 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 -5.182824 -0.809982 -0.497408 2 6 0 -1.914433 1.336931 0.052710 3 6 0 -1.935265 0.268589 0.864972 4 6 0 -1.747803 -1.115780 0.293077 5 6 0 -3.028719 -1.986305 0.281509 6 6 0 -4.030040 -1.486245 -0.720154 7 1 0 -1.764382 1.143781 -1.010847 8 1 0 -1.361103 -1.048135 -0.728860 9 1 0 -0.992088 -1.654100 0.877958 10 1 0 -2.722228 -3.008752 0.019086 11 1 0 -3.450068 -2.031815 1.289977 12 1 0 -3.705187 -1.558135 -1.761025 13 6 0 -5.973258 -0.244068 -1.644119 14 1 0 -5.550323 -0.509570 -2.615114 15 1 0 -7.022636 -0.558394 -1.612015 16 1 0 -5.986654 0.848878 -1.575166 17 6 0 -5.737671 -0.507919 0.864151 18 1 0 -5.641086 0.565466 1.059471 19 1 0 -6.808740 -0.731258 0.916472 20 1 0 -5.227408 -1.030797 1.672875 21 6 0 -2.083789 0.329838 2.360308 22 1 0 -1.191487 -0.074367 2.851801 23 1 0 -2.239316 1.342584 2.730944 24 1 0 -2.928809 -0.274145 2.710718 25 6 0 -2.022423 2.789642 0.402481 26 1 0 -2.981229 3.181520 0.036373 27 1 0 -2.028330 2.940613 1.484720 28 6 0 -0.900603 3.630360 -0.241960 29 1 0 -0.993704 3.570459 -1.331850 30 1 0 -1.069317 4.680533 0.029269 31 6 0 1.348876 2.745446 -0.754571 32 1 0 0.985316 2.680513 -1.781391 33 6 0 0.494165 3.219868 0.164754 34 6 0 0.817344 3.393209 1.622179 35 1 0 0.208712 2.727918 2.244936 36 1 0 1.862702 3.190561 1.853518 37 1 0 0.596033 4.416707 1.945256 38 6 0 2.750443 2.251726 -0.562256 39 1 0 3.113901 2.449251 0.449403 40 7 0 -5.713241 -3.929113 -0.757406 41 1 0 -5.174251 -4.523868 -1.386992 42 1 0 -5.697750 -4.334756 0.178428 43 1 0 -6.677388 -3.881155 -1.086793 44 1 0 -5.278715 -2.936809 -0.733087 45 1 0 3.415723 2.793350 -1.245384 46 6 0 2.851773 0.739695 -0.844243 47 1 0 2.154156 0.215270 -0.183766 48 1 0 2.512334 0.555114 -1.873262 49 6 0 4.235240 0.163361 -0.679300 50 6 0 5.274379 0.670278 -1.638427 51 1 0 5.548433 1.706771 -1.413224 52 1 0 6.189778 0.078625 -1.632350 53 1 0 4.881415 0.663385 -2.660744 54 6 0 4.460497 -0.747381 0.281590 55 1 0 3.624027 -1.050783 0.908103 56 6 0 5.746524 -1.419506 0.595126 57 1 0 5.980043 -1.364327 1.659043 58 1 0 6.590756 -1.030832 0.030334 59 17 0 5.664089 -3.198689 0.225392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2602168 0.0895264 0.0728263 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.5627774531 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000011 -0.000062 0.000006 Rot= 1.000000 -0.000069 0.000010 -0.000059 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090881 A.U. after 10 cycles NFock= 10 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 0.11971243D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133617 -0.000052469 -0.000029851 2 6 0.000014288 0.000005599 -0.000044131 3 6 -0.000014672 -0.000015866 0.000023820 4 6 0.000002635 -0.000000573 0.000004567 5 6 0.000028038 -0.000012204 0.000004768 6 6 -0.000132312 0.000052756 0.000019889 7 1 -0.000014648 0.000004978 0.000052264 8 1 -0.000001096 -0.000001097 0.000003144 9 1 0.000000589 0.000000476 0.000001989 10 1 -0.000016904 0.000027993 0.000000091 11 1 0.000002934 -0.000000870 -0.000002248 12 1 0.000014051 -0.000001904 -0.000016357 13 6 0.000046179 -0.000013512 -0.000031131 14 1 -0.000024048 0.000007582 0.000029159 15 1 -0.000005870 -0.000007887 -0.000003183 16 1 -0.000009421 0.000013311 0.000002582 17 6 -0.000047689 0.000027823 0.000041650 18 1 -0.000007445 -0.000051892 -0.000010052 19 1 0.000042390 0.000006358 0.000009412 20 1 -0.000016001 0.000016222 -0.000020487 21 6 0.000021446 0.000032157 -0.000056520 22 1 0.000030957 -0.000012984 0.000010851 23 1 -0.000008316 0.000007127 -0.000002497 24 1 -0.000034570 -0.000025576 0.000007979 25 6 -0.000001924 0.000008120 0.000001061 26 1 0.000005914 -0.000003651 0.000003624 27 1 -0.000001114 -0.000001643 -0.000004540 28 6 0.000013303 0.000011785 0.000007288 29 1 0.000009372 -0.000002378 0.000022244 30 1 0.000001488 -0.000029660 -0.000006896 31 6 -0.000006052 -0.000001602 -0.000041705 32 1 0.000023423 -0.000005804 0.000062044 33 6 -0.000018921 0.000007777 -0.000001827 34 6 -0.000015528 0.000013978 -0.000012859 35 1 0.000006783 0.000004494 -0.000010671 36 1 -0.000008163 0.000001325 0.000002126 37 1 0.000012187 -0.000023040 -0.000006686 38 6 -0.000020178 0.000001778 -0.000012141 39 1 -0.000000699 0.000001406 0.000006198 40 7 -0.000069506 0.000036394 0.000097145 41 1 0.000063923 -0.000039221 -0.000068677 42 1 -0.000009343 -0.000008226 -0.000002411 43 1 0.000010003 0.000013125 0.000004717 44 1 0.000000303 -0.000011814 -0.000031854 45 1 0.000004133 0.000004621 -0.000007303 46 6 -0.000002741 0.000019398 -0.000006621 47 1 -0.000006738 -0.000008969 0.000007302 48 1 -0.000007656 -0.000000406 -0.000014739 49 6 -0.000007387 0.000163981 -0.000125139 50 6 0.000018801 0.000106740 -0.000088485 51 1 -0.000033475 -0.000138084 -0.000032565 52 1 -0.000037461 0.000025493 -0.000031382 53 1 0.000050452 -0.000002646 0.000166663 54 6 0.000017318 -0.000139024 0.000114518 55 1 -0.000004900 -0.000009673 0.000008425 56 6 0.000033835 -0.000020152 0.000052888 57 1 -0.000010309 0.000002941 -0.000066855 58 1 -0.000022261 -0.000019901 0.000015827 59 17 0.000008986 0.000036987 0.000005580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166663 RMS 0.000039431 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 = 0.07576 NET REACTION COORDINATE UP TO THIS POINT = 35.37198 # 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 -5.183159 -0.812961 -0.498498 2 6 0 -1.915138 1.336343 0.053537 3 6 0 -1.936019 0.267745 0.865477 4 6 0 -1.747764 -1.116405 0.293314 5 6 0 -3.028285 -1.987482 0.281000 6 6 0 -4.029535 -1.487657 -0.720906 7 1 0 -1.764699 1.143545 -1.009974 8 1 0 -1.360647 -1.048358 -0.728439 9 1 0 -0.992056 -1.654527 0.878395 10 1 0 -2.721271 -3.009669 0.018297 11 1 0 -3.449986 -2.033546 1.289283 12 1 0 -3.703785 -1.558380 -1.761597 13 6 0 -5.973474 -0.247112 -1.645356 14 1 0 -5.549308 -0.510938 -2.616220 15 1 0 -7.022368 -0.563231 -1.614564 16 1 0 -5.988777 0.845729 -1.575275 17 6 0 -5.739706 -0.512829 0.862865 18 1 0 -5.645925 0.560641 1.058688 19 1 0 -6.810219 -0.738782 0.914426 20 1 0 -5.228753 -1.034802 1.671679 21 6 0 -2.085180 0.328595 2.360707 22 1 0 -1.192820 -0.075270 2.852524 23 1 0 -2.241490 1.341211 2.731470 24 1 0 -2.930048 -0.275972 2.710630 25 6 0 -2.023790 2.788909 0.403713 26 1 0 -2.982756 3.180433 0.037668 27 1 0 -2.029855 2.939574 1.485989 28 6 0 -0.902348 3.630346 -0.240439 29 1 0 -0.995209 3.570419 -1.330327 30 1 0 -1.071797 4.680371 0.030780 31 6 0 1.347502 2.746270 -0.752703 32 1 0 0.983874 2.680488 -1.779370 33 6 0 0.492634 3.220784 0.166402 34 6 0 0.815918 3.395225 1.623622 35 1 0 0.205978 2.731799 2.247028 36 1 0 1.860840 3.190920 1.855396 37 1 0 0.596466 4.419472 1.945499 38 6 0 2.749338 2.253392 -0.560340 39 1 0 3.112653 2.451078 0.451353 40 7 0 -5.710721 -3.932418 -0.760179 41 1 0 -5.176133 -4.523843 -1.396883 42 1 0 -5.687408 -4.342174 0.173723 43 1 0 -6.677512 -3.883746 -1.081653 44 1 0 -5.276908 -2.939855 -0.735216 45 1 0 3.414390 2.795425 -1.243414 46 6 0 2.851560 0.741503 -0.842532 47 1 0 2.154328 0.216381 -0.182185 48 1 0 2.512264 0.556947 -1.871637 49 6 0 4.235440 0.166175 -0.677975 50 6 0 5.275152 0.677562 -1.634195 51 1 0 5.555506 1.709886 -1.398729 52 1 0 6.187163 0.080760 -1.636609 53 1 0 4.879926 0.683627 -2.655358 54 6 0 4.460874 -0.747466 0.280230 55 1 0 3.624363 -1.053857 0.905233 56 6 0 5.747727 -1.418347 0.592841 57 1 0 5.981840 -1.363102 1.656607 58 1 0 6.591124 -1.028503 0.027624 59 17 0 5.667032 -3.197388 0.222721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601171 0.0895070 0.0727999 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4210543445 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= -0.000036 0.000069 0.000035 Rot= 1.000000 -0.000333 0.000040 -0.000267 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) = -1298.96090945 A.U. after 9 cycles NFock= 9 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 0.12095913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008035 -0.000008892 -0.000000158 2 6 0.000001404 -0.000004362 -0.000007672 3 6 -0.000004051 0.000000065 -0.000003904 4 6 -0.000003322 0.000000558 0.000000420 5 6 0.000004899 0.000000510 -0.000004521 6 6 -0.000002111 0.000001074 0.000004342 7 1 -0.000003813 0.000002024 0.000017480 8 1 -0.000002139 -0.000000042 0.000002444 9 1 -0.000002114 -0.000000739 0.000000129 10 1 -0.000002641 0.000005558 0.000000584 11 1 0.000000017 -0.000000671 0.000003450 12 1 0.000005300 0.000001669 -0.000006259 13 6 0.000026145 -0.000016683 -0.000007062 14 1 -0.000006323 0.000001555 0.000006027 15 1 -0.000002063 -0.000002346 0.000001563 16 1 -0.000006992 0.000014925 0.000001416 17 6 -0.000000705 0.000008837 0.000002439 18 1 -0.000001686 -0.000008951 -0.000000275 19 1 0.000009106 -0.000000293 -0.000000411 20 1 -0.000001004 0.000001926 -0.000001439 21 6 0.000018241 0.000014204 0.000000556 22 1 -0.000003293 0.000008080 -0.000004848 23 1 0.000000352 -0.000018262 -0.000004648 24 1 -0.000012031 -0.000007700 0.000001054 25 6 0.000000733 0.000003173 -0.000001182 26 1 0.000002569 -0.000000786 0.000000420 27 1 -0.000000448 -0.000001023 -0.000002484 28 6 0.000006350 0.000004631 0.000004810 29 1 0.000003508 -0.000000557 0.000007151 30 1 0.000000292 -0.000011400 -0.000002733 31 6 0.000008359 -0.000005435 -0.000019763 32 1 0.000008281 -0.000003396 0.000014458 33 6 -0.000016210 0.000005536 0.000006613 34 6 -0.000007392 0.000006312 -0.000003516 35 1 -0.000002616 -0.000005430 0.000002935 36 1 0.000001904 0.000000484 0.000001223 37 1 0.000001247 -0.000002718 -0.000002079 38 6 -0.000008707 0.000003461 -0.000006461 39 1 -0.000002122 0.000000122 -0.000000147 40 7 0.000008636 -0.000000804 -0.000011159 41 1 -0.000022659 0.000018500 0.000027746 42 1 0.000001793 0.000004891 -0.000022856 43 1 0.000019907 -0.000006295 0.000005656 44 1 -0.000007267 -0.000012368 -0.000000353 45 1 -0.000001315 -0.000000621 0.000000380 46 6 -0.000002855 0.000013485 -0.000003811 47 1 -0.000003734 -0.000004384 0.000003853 48 1 -0.000003958 0.000000311 -0.000005574 49 6 -0.000007156 0.000062553 -0.000047357 50 6 -0.000006456 0.000022788 -0.000011955 51 1 -0.000004784 -0.000008948 -0.000005831 52 1 0.000011079 -0.000005194 -0.000003966 53 1 0.000002314 -0.000006462 0.000021085 54 6 -0.000011850 -0.000041313 0.000040262 55 1 -0.000004068 -0.000001327 0.000004081 56 6 0.000040979 -0.000014916 0.000040784 57 1 -0.000002838 -0.000001561 -0.000045366 58 1 -0.000009768 -0.000011141 0.000015879 59 17 0.000005110 0.000007791 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062553 RMS 0.000012146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000011390 Current lowest Hessian eigenvalue = 0.0000017744 Pt260 Step number 1 out of a maximum of 20 Point Number: 260 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13039 NET REACTION COORDINATE UP TO THIS POINT = 35.50236 # 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 -5.182391 -0.814144 -0.498805 2 6 0 -1.915511 1.335739 0.053819 3 6 0 -1.935644 0.266673 0.865142 4 6 0 -1.746995 -1.117070 0.292144 5 6 0 -3.027174 -1.988616 0.279677 6 6 0 -4.028793 -1.488666 -0.721781 7 1 0 -1.765438 1.143586 -1.009811 8 1 0 -1.360176 -1.048295 -0.729667 9 1 0 -0.990936 -1.655236 0.876727 10 1 0 -2.719875 -3.010544 0.016405 11 1 0 -3.448634 -2.035334 1.288034 12 1 0 -3.703310 -1.559029 -1.762592 13 6 0 -5.973106 -0.248055 -1.645243 14 1 0 -5.549395 -0.511700 -2.616315 15 1 0 -7.022019 -0.564168 -1.614057 16 1 0 -5.988421 0.844838 -1.574937 17 6 0 -5.738442 -0.514387 0.862836 18 1 0 -5.644266 0.558952 1.059062 19 1 0 -6.808974 -0.740069 0.914653 20 1 0 -5.227388 -1.036831 1.671272 21 6 0 -2.084317 0.326568 2.360438 22 1 0 -1.191614 -0.077081 2.851750 23 1 0 -2.241116 1.338810 2.731876 24 1 0 -2.928809 -0.278672 2.710191 25 6 0 -2.024595 2.788065 0.404821 26 1 0 -2.983695 3.179500 0.039048 27 1 0 -2.030636 2.938120 1.487179 28 6 0 -0.903453 3.630179 -0.238949 29 1 0 -0.996308 3.570757 -1.328848 30 1 0 -1.073257 4.679986 0.032792 31 6 0 1.346739 2.747371 -0.751815 32 1 0 0.983168 2.682007 -1.778479 33 6 0 0.491650 3.220901 0.167618 34 6 0 0.814781 3.394424 1.624981 35 1 0 0.205515 2.729818 2.247819 36 1 0 1.859912 3.190961 1.856583 37 1 0 0.594331 4.418168 1.947742 38 6 0 2.748735 2.254928 -0.559752 39 1 0 3.112015 2.452321 0.452004 40 7 0 -5.709465 -3.933598 -0.761428 41 1 0 -5.173045 -4.525552 -1.396009 42 1 0 -5.688650 -4.342435 0.172885 43 1 0 -6.675345 -3.885494 -1.085626 44 1 0 -5.275903 -2.940975 -0.736313 45 1 0 3.413550 2.797456 -1.242648 46 6 0 2.851356 0.743186 -0.842542 47 1 0 2.154186 0.217668 -0.182417 48 1 0 2.512087 0.558963 -1.871728 49 6 0 4.235326 0.167918 -0.678129 50 6 0 5.274657 0.678780 -1.635001 51 1 0 5.552728 1.712286 -1.402312 52 1 0 6.187893 0.083838 -1.635355 53 1 0 4.879904 0.681148 -2.656299 54 6 0 4.460835 -0.745782 0.280195 55 1 0 3.624372 -1.051909 0.905423 56 6 0 5.747642 -1.416990 0.592717 57 1 0 5.981922 -1.361671 1.656322 58 1 0 6.591064 -1.027449 0.027417 59 17 0 5.666554 -3.195990 0.222758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601097 0.0895256 0.0728130 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4785183314 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000041 -0.000015 -0.000029 Rot= 1.000000 -0.000156 0.000011 -0.000133 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) = -1298.96090956 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12054420D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008824 0.000004596 -0.000002055 2 6 -0.000005844 0.000002424 0.000008421 3 6 0.000003823 -0.000001983 -0.000000001 4 6 0.000001516 -0.000000789 0.000000441 5 6 -0.000002125 0.000003041 0.000000060 6 6 0.000013091 -0.000001513 -0.000004808 7 1 0.000003830 -0.000001512 -0.000014553 8 1 -0.000000140 -0.000000367 -0.000000782 9 1 -0.000000050 0.000000700 -0.000000277 10 1 0.000003953 -0.000007152 -0.000000821 11 1 -0.000000875 -0.000000200 0.000001938 12 1 -0.000000999 0.000001156 -0.000000614 13 6 -0.000019204 0.000025850 0.000015586 14 1 0.000007249 -0.000001633 -0.000012909 15 1 0.000013473 0.000002705 -0.000001198 16 1 -0.000002180 -0.000027395 -0.000001469 17 6 0.000004521 -0.000004643 -0.000001344 18 1 -0.000001291 0.000005603 0.000001010 19 1 -0.000005747 -0.000002212 -0.000001425 20 1 0.000003379 0.000000531 0.000003397 21 6 -0.000015992 -0.000012777 -0.000000610 22 1 0.000007669 -0.000002112 0.000001451 23 1 -0.000001109 0.000014671 0.000001922 24 1 0.000006519 -0.000002739 0.000004079 25 6 -0.000000662 -0.000002918 0.000002013 26 1 -0.000000554 0.000000023 -0.000000502 27 1 0.000000446 0.000000172 -0.000000827 28 6 -0.000004394 -0.000002179 0.000000599 29 1 -0.000001804 0.000000217 -0.000003898 30 1 0.000000197 0.000004284 0.000000761 31 6 -0.000007211 0.000004294 0.000018515 32 1 -0.000006624 0.000002983 -0.000012939 33 6 0.000007992 -0.000003419 -0.000001486 34 6 0.000000705 -0.000004476 0.000001281 35 1 0.000001816 0.000003473 -0.000002448 36 1 0.000000169 -0.000000276 -0.000001078 37 1 -0.000001717 0.000000945 0.000000376 38 6 0.000004020 -0.000000952 0.000004738 39 1 0.000002326 0.000000370 0.000001789 40 7 -0.000005654 -0.000000451 -0.000018957 41 1 0.000003646 -0.000006298 -0.000003772 42 1 0.000002732 -0.000003710 0.000016219 43 1 -0.000003056 0.000001331 -0.000000050 44 1 0.000000682 0.000007471 0.000007328 45 1 0.000001552 0.000001824 -0.000001130 46 6 0.000000544 -0.000008548 0.000003470 47 1 0.000002688 0.000001924 -0.000002181 48 1 0.000001715 -0.000000929 0.000002294 49 6 0.000004649 -0.000053449 0.000042138 50 6 -0.000000514 -0.000019073 0.000020191 51 1 0.000005394 0.000019315 0.000007203 52 1 0.000002659 -0.000001026 0.000004217 53 1 -0.000008168 0.000003448 -0.000028110 54 6 0.000000655 0.000045028 -0.000037737 55 1 0.000004089 0.000002247 -0.000005567 56 6 -0.000021552 0.000013163 -0.000028224 57 1 0.000003437 -0.000000585 0.000033288 58 1 0.000007438 0.000007986 -0.000009054 59 17 -0.000002281 -0.000006459 -0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053449 RMS 0.000010381 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 = 0.05969 NET REACTION COORDINATE UP TO THIS POINT = 35.56205 # 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 -5.182474 -0.814191 -0.498684 2 6 0 -1.915432 1.335708 0.053662 3 6 0 -1.935597 0.266654 0.865008 4 6 0 -1.746978 -1.117102 0.292034 5 6 0 -3.027166 -1.988648 0.279632 6 6 0 -4.028838 -1.488659 -0.721753 7 1 0 -1.765275 1.143545 -1.009981 8 1 0 -1.360210 -1.048351 -0.729798 9 1 0 -0.990896 -1.655262 0.876591 10 1 0 -2.719861 -3.010582 0.016331 11 1 0 -3.448568 -2.035382 1.288014 12 1 0 -3.703423 -1.558961 -1.762583 13 6 0 -5.973265 -0.248049 -1.645052 14 1 0 -5.549465 -0.511547 -2.616162 15 1 0 -7.022133 -0.564241 -1.613909 16 1 0 -5.988626 0.844792 -1.574646 17 6 0 -5.738490 -0.514546 0.862993 18 1 0 -5.644579 0.558840 1.059198 19 1 0 -6.808983 -0.740490 0.914876 20 1 0 -5.227239 -1.036848 1.671410 21 6 0 -2.084291 0.326583 2.360312 22 1 0 -1.191571 -0.077044 2.851605 23 1 0 -2.241065 1.338867 2.731709 24 1 0 -2.928727 -0.278651 2.710130 25 6 0 -2.024526 2.788040 0.404649 26 1 0 -2.983619 3.179464 0.038843 27 1 0 -2.030604 2.938099 1.487006 28 6 0 -0.903374 3.630185 -0.239071 29 1 0 -0.996213 3.570818 -1.328980 30 1 0 -1.073177 4.679985 0.032720 31 6 0 1.346837 2.747393 -0.751897 32 1 0 0.983318 2.682204 -1.778619 33 6 0 0.491721 3.220874 0.167520 34 6 0 0.814808 3.394297 1.624895 35 1 0 0.205508 2.729676 2.247667 36 1 0 1.859932 3.190805 1.856509 37 1 0 0.594355 4.418021 1.947710 38 6 0 2.748809 2.254860 -0.559774 39 1 0 3.112004 2.452081 0.452051 40 7 0 -5.709660 -3.933575 -0.761237 41 1 0 -5.173774 -4.525431 -1.396373 42 1 0 -5.688164 -4.342638 0.172990 43 1 0 -6.675787 -3.885284 -1.084703 44 1 0 -5.276005 -2.940968 -0.736142 45 1 0 3.413726 2.797470 -1.242516 46 6 0 2.851429 0.743146 -0.842767 47 1 0 2.154086 0.217560 -0.182898 48 1 0 2.512442 0.559075 -1.872062 49 6 0 4.235349 0.167886 -0.678047 50 6 0 5.275038 0.679120 -1.634347 51 1 0 5.553531 1.712327 -1.400635 52 1 0 6.188031 0.083797 -1.635012 53 1 0 4.880517 0.682612 -2.655783 54 6 0 4.460647 -0.745809 0.280223 55 1 0 3.624015 -1.052116 0.905118 56 6 0 5.747387 -1.416961 0.593027 57 1 0 5.981275 -1.361961 1.656802 58 1 0 6.590989 -1.027174 0.028121 59 17 0 5.666521 -3.195928 0.222534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601208 0.0895252 0.0728124 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4814080761 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_41114734/Gau-3353238.chk" B after Tr= 0.000002 0.000002 0.000016 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96090958 A.U. after 8 cycles NFock= 8 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 0.12069545D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008256 -0.000004411 -0.000004307 2 6 0.000001222 0.000000661 -0.000004109 3 6 -0.000002783 -0.000002276 0.000001277 4 6 0.000000955 -0.000000896 0.000000494 5 6 0.000002922 -0.000000419 0.000000142 6 6 -0.000009629 0.000005224 0.000001296 7 1 -0.000001238 0.000000288 0.000002668 8 1 0.000000461 -0.000000169 -0.000000521 9 1 0.000000099 0.000000136 0.000000195 10 1 -0.000001139 0.000001319 -0.000000635 11 1 -0.000000018 -0.000000077 0.000000800 12 1 0.000001038 0.000000687 -0.000002946 13 6 0.000015173 -0.000002296 -0.000005553 14 1 -0.000007253 0.000000308 0.000004415 15 1 0.000001663 -0.000001718 -0.000002166 16 1 -0.000005502 0.000001503 0.000002056 17 6 -0.000002080 0.000002987 0.000006024 18 1 -0.000002088 -0.000007694 -0.000001688 19 1 0.000005543 0.000000102 0.000000636 20 1 -0.000001840 0.000002937 -0.000001560 21 6 0.000000206 0.000008641 -0.000006652 22 1 0.000010438 -0.000001024 0.000003364 23 1 -0.000000958 -0.000000143 -0.000000679 24 1 -0.000008411 -0.000008923 0.000004385 25 6 -0.000001311 -0.000000520 0.000000890 26 1 0.000000403 -0.000000312 0.000000165 27 1 -0.000000283 -0.000000010 -0.000000927 28 6 -0.000001746 -0.000001418 0.000000427 29 1 -0.000000226 -0.000000426 -0.000000166 30 1 -0.000000538 0.000001367 0.000000201 31 6 0.000001198 -0.000000325 -0.000005343 32 1 0.000001573 -0.000001591 0.000003465 33 6 -0.000001740 -0.000000180 0.000000491 34 6 0.000001713 -0.000002396 0.000003086 35 1 -0.000000317 -0.000001280 0.000002028 36 1 -0.000001814 0.000000307 -0.000000133 37 1 -0.000000753 0.000002770 0.000000522 38 6 -0.000001009 0.000001933 -0.000000982 39 1 -0.000000266 0.000000618 0.000000433 40 7 -0.000004545 0.000001798 0.000000608 41 1 0.000001980 0.000000420 0.000000493 42 1 -0.000001614 0.000001100 -0.000005607 43 1 0.000004918 -0.000001370 0.000004897 44 1 -0.000001553 -0.000002017 -0.000001077 45 1 -0.000001039 -0.000000906 0.000000283 46 6 0.000001834 0.000002678 0.000000622 47 1 -0.000001600 -0.000001750 0.000001737 48 1 -0.000001176 -0.000000641 -0.000002703 49 6 0.000002933 0.000015965 -0.000009850 50 6 -0.000001093 0.000006216 -0.000002500 51 1 -0.000001964 -0.000002934 -0.000001718 52 1 -0.000000074 -0.000001359 0.000000228 53 1 0.000000948 -0.000000856 0.000006393 54 6 0.000003810 -0.000016138 0.000010682 55 1 -0.000000601 -0.000000627 0.000000682 56 6 0.000000971 -0.000002642 0.000006378 57 1 -0.000003028 -0.000000656 -0.000011284 58 1 -0.000002035 -0.000003049 0.000001131 59 17 0.000003006 0.000013484 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016138 RMS 0.000003948 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 = 0.01043 NET REACTION COORDINATE UP TO THIS POINT = 35.57249 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step is smaller than 0.0151457 a.u. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.949491 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01142 -35.57249 2 -0.01142 -35.56205 3 -0.01142 -35.50236 4 -0.01142 -35.37198 5 -0.01142 -35.29622 6 -0.01142 -35.21304 7 -0.01142 -35.06660 8 -0.01142 -34.93317 9 -0.01142 -34.79797 10 -0.01142 -34.65413 11 -0.01142 -34.52339 12 -0.01142 -34.37944 13 -0.01142 -34.25106 14 -0.01142 -34.10450 15 -0.01142 -33.97996 16 -0.01142 -33.84439 17 -0.01141 -33.72348 18 -0.01142 -33.57397 19 -0.01142 -33.53953 20 -0.01142 -33.44483 21 -0.01141 -33.31955 22 -0.01142 -33.17049 23 -0.01142 -33.13095 24 -0.01142 -33.06016 25 -0.01141 -32.93464 26 -0.01142 -32.78651 27 -0.01142 -32.74486 28 -0.01142 -32.68773 29 -0.01141 -32.56397 30 -0.01142 -32.42086 31 -0.01141 -32.28531 32 -0.01141 -32.14859 33 -0.01142 -32.00407 34 -0.01142 -31.96046 35 -0.01141 -31.82317 36 -0.01141 -31.67990 37 -0.01141 -31.62427 38 -0.01141 -31.50230 39 -0.01141 -31.39356 40 -0.01141 -31.27567 41 -0.01141 -31.12912 42 -0.01141 -31.01361 43 -0.01141 -30.86709 44 -0.01141 -30.74510 45 -0.01141 -30.59902 46 -0.01141 -30.47227 47 -0.01141 -30.32789 48 -0.01141 -30.19535 49 -0.01141 -30.05501 50 -0.01141 -29.92313 51 -0.01141 -29.78467 52 -0.01141 -29.64855 53 -0.01141 -29.50809 54 -0.01141 -29.37088 55 -0.01141 -29.23124 56 -0.01141 -29.09297 57 -0.01141 -28.95339 58 -0.01140 -28.81608 59 -0.01140 -28.67895 60 -0.01140 -28.54005 61 -0.01140 -28.40163 62 -0.01140 -28.26465 63 -0.01140 -28.12672 64 -0.01140 -27.98746 65 -0.01140 -27.85021 66 -0.01140 -27.71063 67 -0.01140 -27.57172 68 -0.01140 -27.43383 69 -0.01140 -27.29531 70 -0.01140 -27.15662 71 -0.01140 -27.01863 72 -0.01140 -26.87951 73 -0.01140 -26.74093 74 -0.01140 -26.60296 75 -0.01140 -26.46533 76 -0.01140 -26.32747 77 -0.01140 -26.18957 78 -0.01140 -26.05334 79 -0.01140 -25.91756 80 -0.01140 -25.78036 81 -0.01139 -25.64543 82 -0.01139 -25.50883 83 -0.01140 -25.37217 84 -0.01139 -25.23753 85 -0.01140 -25.10134 86 -0.01140 -24.96479 87 -0.01140 -24.82740 88 -0.01140 -24.69086 89 -0.01140 -24.55550 90 -0.01140 -24.41847 91 -0.01140 -24.28460 92 -0.01140 -24.14890 93 -0.01140 -24.00622 94 -0.01140 -23.88006 95 -0.01140 -23.74029 96 -0.01140 -23.60525 97 -0.01140 -23.46884 98 -0.01140 -23.33863 99 -0.01141 -23.20176 100 -0.01141 -23.06534 101 -0.01141 -22.92388 102 -0.01141 -22.77939 103 -0.01141 -22.63094 104 -0.01141 -22.55751 105 -0.01140 -22.43022 106 -0.01140 -22.28409 107 -0.01139 -22.15083 108 -0.01139 -22.01512 109 -0.01139 -21.87800 110 -0.01139 -21.73440 111 -0.01138 -21.60021 112 -0.01138 -21.47300 113 -0.01139 -21.33776 114 -0.01140 -21.19545 115 -0.01140 -21.05912 116 -0.01140 -20.92236 117 -0.01140 -20.78127 118 -0.01140 -20.64559 119 -0.01139 -20.51382 120 -0.01140 -20.37316 121 -0.01140 -20.23116 122 -0.01140 -20.08769 123 -0.01140 -19.94749 124 -0.01139 -19.81359 125 -0.01139 -19.68408 126 -0.01139 -19.54605 127 -0.01139 -19.40281 128 -0.01139 -19.26209 129 -0.01139 -19.12089 130 -0.01139 -18.97887 131 -0.01139 -18.83228 132 -0.01139 -18.68636 133 -0.01138 -18.55271 134 -0.01138 -18.40853 135 -0.01137 -18.27227 136 -0.01138 -18.13471 137 -0.01138 -17.99623 138 -0.01138 -17.85439 139 -0.01137 -17.71385 140 -0.01137 -17.56892 141 -0.01137 -17.43056 142 -0.01137 -17.29127 143 -0.01137 -17.15045 144 -0.01136 -17.02138 145 -0.01136 -16.87598 146 -0.01136 -16.73880 147 -0.01136 -16.61238 148 -0.01136 -16.47499 149 -0.01135 -16.33737 150 -0.01135 -16.20352 151 -0.01136 -16.06984 152 -0.01136 -15.92743 153 -0.01136 -15.78939 154 -0.01135 -15.65304 155 -0.01135 -15.51602 156 -0.01135 -15.37882 157 -0.01135 -15.23911 158 -0.01135 -15.09381 159 -0.01135 -14.96197 160 -0.01135 -14.82428 161 -0.01135 -14.68382 162 -0.01135 -14.54570 163 -0.01134 -14.40260 164 -0.01133 -14.26741 165 -0.01133 -14.12084 166 -0.01130 -13.98882 167 -0.01130 -13.85900 168 -0.01131 -13.72566 169 -0.01132 -13.59162 170 -0.01132 -13.45660 171 -0.01132 -13.32275 172 -0.01133 -13.18778 173 -0.01133 -13.04982 174 -0.01132 -12.91210 175 -0.01131 -12.76668 176 -0.01129 -12.62930 177 -0.01128 -12.50077 178 -0.01128 -12.36908 179 -0.01130 -12.23470 180 -0.01132 -12.09543 181 -0.01133 -11.95268 182 -0.01132 -11.81082 183 -0.01132 -11.67126 184 -0.01132 -11.52998 185 -0.01131 -11.38974 186 -0.01131 -11.24616 187 -0.01130 -11.10421 188 -0.01128 -10.97323 189 -0.01129 -10.83079 190 -0.01128 -10.69166 191 -0.01128 -10.54956 192 -0.01127 -10.40914 193 -0.01126 -10.26705 194 -0.01125 -10.12726 195 -0.01125 -9.98425 196 -0.01124 -9.84032 197 -0.01123 -9.69639 198 -0.01121 -9.55127 199 -0.01120 -9.40811 200 -0.01119 -9.26371 201 -0.01118 -9.11915 202 -0.01116 -8.97509 203 -0.01115 -8.82775 204 -0.01113 -8.68258 205 -0.01112 -8.53759 206 -0.01110 -8.39487 207 -0.01108 -8.25208 208 -0.01106 -8.10816 209 -0.01104 -7.96475 210 -0.01102 -7.82015 211 -0.01100 -7.67496 212 -0.01098 -7.52825 213 -0.01095 -7.38022 214 -0.01093 -7.23167 215 -0.01090 -7.08483 216 -0.01087 -6.93952 217 -0.01083 -6.79750 218 -0.01080 -6.65429 219 -0.01077 -6.51092 220 -0.01074 -6.36434 221 -0.01071 -6.21635 222 -0.01067 -6.06718 223 -0.01063 -5.91904 224 -0.01058 -5.77089 225 -0.01054 -5.62555 226 -0.01049 -5.47923 227 -0.01044 -5.33523 228 -0.01040 -5.18875 229 -0.01034 -5.04288 230 -0.01029 -4.89492 231 -0.01023 -4.74902 232 -0.01018 -4.60171 233 -0.01011 -4.45430 234 -0.01004 -4.30861 235 -0.00997 -4.16467 236 -0.00992 -4.01548 237 -0.00984 -3.86516 238 -0.00976 -3.71455 239 -0.00967 -3.56485 240 -0.00957 -3.41761 241 -0.00947 -3.27358 242 -0.00939 -3.12765 243 -0.00928 -2.98380 244 -0.00918 -2.83975 245 -0.00907 -2.69212 246 -0.00895 -2.54257 247 -0.00881 -2.39590 248 -0.00866 -2.25058 249 -0.00852 -2.10178 250 -0.00835 -1.95135 251 -0.00817 -1.80067 252 -0.00796 -1.65068 253 -0.00772 -1.50146 254 -0.00745 -1.35241 255 -0.00711 -1.20503 256 -0.00669 -1.05517 257 -0.00605 -0.90706 258 -0.00502 -0.75577 259 -0.00313 -0.60435 260 -0.00141 -0.45295 261 -0.00042 -0.30169 262 -0.00006 -0.15146 263 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 262 Total number of gradient calculations: 263 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 -5.182474 -0.814191 -0.498684 2 6 0 -1.915432 1.335708 0.053662 3 6 0 -1.935597 0.266654 0.865008 4 6 0 -1.746978 -1.117102 0.292034 5 6 0 -3.027166 -1.988648 0.279632 6 6 0 -4.028838 -1.488659 -0.721753 7 1 0 -1.765275 1.143545 -1.009981 8 1 0 -1.360210 -1.048351 -0.729798 9 1 0 -0.990896 -1.655262 0.876591 10 1 0 -2.719861 -3.010582 0.016331 11 1 0 -3.448568 -2.035382 1.288014 12 1 0 -3.703423 -1.558961 -1.762583 13 6 0 -5.973265 -0.248049 -1.645052 14 1 0 -5.549465 -0.511547 -2.616162 15 1 0 -7.022133 -0.564241 -1.613909 16 1 0 -5.988626 0.844792 -1.574646 17 6 0 -5.738490 -0.514546 0.862993 18 1 0 -5.644579 0.558840 1.059198 19 1 0 -6.808983 -0.740490 0.914876 20 1 0 -5.227239 -1.036848 1.671410 21 6 0 -2.084291 0.326583 2.360312 22 1 0 -1.191571 -0.077044 2.851605 23 1 0 -2.241065 1.338867 2.731709 24 1 0 -2.928727 -0.278651 2.710130 25 6 0 -2.024526 2.788040 0.404649 26 1 0 -2.983619 3.179464 0.038843 27 1 0 -2.030604 2.938099 1.487006 28 6 0 -0.903374 3.630185 -0.239071 29 1 0 -0.996213 3.570818 -1.328980 30 1 0 -1.073177 4.679985 0.032720 31 6 0 1.346837 2.747393 -0.751897 32 1 0 0.983318 2.682204 -1.778619 33 6 0 0.491721 3.220874 0.167520 34 6 0 0.814808 3.394297 1.624895 35 1 0 0.205508 2.729676 2.247667 36 1 0 1.859932 3.190805 1.856509 37 1 0 0.594355 4.418021 1.947710 38 6 0 2.748809 2.254860 -0.559774 39 1 0 3.112004 2.452081 0.452051 40 7 0 -5.709660 -3.933575 -0.761237 41 1 0 -5.173774 -4.525431 -1.396373 42 1 0 -5.688164 -4.342638 0.172990 43 1 0 -6.675787 -3.885284 -1.084703 44 1 0 -5.276005 -2.940968 -0.736142 45 1 0 3.413726 2.797470 -1.242516 46 6 0 2.851429 0.743146 -0.842767 47 1 0 2.154086 0.217560 -0.182898 48 1 0 2.512442 0.559075 -1.872062 49 6 0 4.235349 0.167886 -0.678047 50 6 0 5.275038 0.679120 -1.634347 51 1 0 5.553531 1.712327 -1.400635 52 1 0 6.188031 0.083797 -1.635012 53 1 0 4.880517 0.682612 -2.655783 54 6 0 4.460647 -0.745809 0.280223 55 1 0 3.624015 -1.052116 0.905118 56 6 0 5.747387 -1.416961 0.593027 57 1 0 5.981275 -1.361961 1.656802 58 1 0 6.590989 -1.027174 0.028121 59 17 0 5.666521 -3.195928 0.222534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2601208 0.0895252 0.0728124 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.79070 -14.71239 -10.41262 -10.38887 -10.37847 Alpha occ. eigenvalues -- -10.37191 -10.37168 -10.35741 -10.35305 -10.34403 Alpha occ. eigenvalues -- -10.33059 -10.32888 -10.32649 -10.32528 -10.31899 Alpha occ. eigenvalues -- -10.31696 -10.31097 -10.30898 -10.30801 -10.30529 Alpha occ. eigenvalues -- -10.30245 -10.30106 -9.56912 -7.30883 -7.29936 Alpha occ. eigenvalues -- -7.29919 -1.20174 -0.98965 -0.94445 -0.93319 Alpha occ. eigenvalues -- -0.91955 -0.90311 -0.89122 -0.85945 -0.84983 Alpha occ. eigenvalues -- -0.83217 -0.82104 -0.79195 -0.78857 -0.77604 Alpha occ. eigenvalues -- -0.77542 -0.77204 -0.75779 -0.75363 -0.73175 Alpha occ. eigenvalues -- -0.70290 -0.67565 -0.67101 -0.62997 -0.61288 Alpha occ. eigenvalues -- -0.60508 -0.59920 -0.59476 -0.58213 -0.57608 Alpha occ. eigenvalues -- -0.55898 -0.55553 -0.55353 -0.53847 -0.52999 Alpha occ. eigenvalues -- -0.52757 -0.52255 -0.52149 -0.51270 -0.50866 Alpha occ. eigenvalues -- -0.50233 -0.49928 -0.49316 -0.48918 -0.48505 Alpha occ. eigenvalues -- -0.47888 -0.47722 -0.46848 -0.46635 -0.46194 Alpha occ. eigenvalues -- -0.44871 -0.44714 -0.44273 -0.43852 -0.43447 Alpha occ. eigenvalues -- -0.42197 -0.41574 -0.40640 -0.39819 -0.39414 Alpha occ. eigenvalues -- -0.35741 -0.35240 -0.33547 -0.32004 -0.30503 Alpha virt. eigenvalues -- -0.17485 -0.13520 -0.10806 -0.10585 -0.09282 Alpha virt. eigenvalues -- -0.07864 -0.07047 -0.06953 -0.06610 -0.06485 Alpha virt. eigenvalues -- -0.06250 -0.05544 -0.05305 -0.04882 -0.04576 Alpha virt. eigenvalues -- -0.04203 -0.03864 -0.03579 -0.03260 -0.02777 Alpha virt. eigenvalues -- -0.02518 -0.02306 -0.01934 -0.01825 -0.01548 Alpha virt. eigenvalues -- -0.01302 -0.00725 -0.00564 -0.00308 -0.00212 Alpha virt. eigenvalues -- 0.00109 0.00310 0.00827 0.01018 0.01420 Alpha virt. eigenvalues -- 0.01955 0.02197 0.02259 0.02721 0.02841 Alpha virt. eigenvalues -- 0.02875 0.03448 0.03519 0.03611 0.04198 Alpha virt. eigenvalues -- 0.04581 0.04631 0.05003 0.05131 0.05566 Alpha virt. eigenvalues -- 0.05744 0.06506 0.06817 0.07046 0.07134 Alpha virt. eigenvalues -- 0.07239 0.07662 0.07952 0.08085 0.08495 Alpha virt. eigenvalues -- 0.08912 0.08938 0.09285 0.09674 0.09855 Alpha virt. eigenvalues -- 0.10060 0.10456 0.10674 0.10745 0.11124 Alpha virt. eigenvalues -- 0.11427 0.12044 0.12218 0.12266 0.12517 Alpha virt. eigenvalues -- 0.12763 0.13044 0.13714 0.13862 0.14153 Alpha virt. eigenvalues -- 0.14310 0.14498 0.14811 0.14882 0.15185 Alpha virt. eigenvalues -- 0.15392 0.15599 0.15818 0.16155 0.16289 Alpha virt. eigenvalues -- 0.16420 0.16716 0.16854 0.17283 0.17521 Alpha virt. eigenvalues -- 0.17800 0.17936 0.18087 0.18342 0.18667 Alpha virt. eigenvalues -- 0.19091 0.19262 0.19532 0.20132 0.20368 Alpha virt. eigenvalues -- 0.20713 0.21106 0.21405 0.21549 0.21890 Alpha virt. eigenvalues -- 0.21979 0.22532 0.22879 0.22919 0.23455 Alpha virt. eigenvalues -- 0.23876 0.24028 0.24623 0.24898 0.25103 Alpha virt. eigenvalues -- 0.25345 0.25898 0.26644 0.27166 0.27686 Alpha virt. eigenvalues -- 0.28248 0.28301 0.28378 0.28743 0.29447 Alpha virt. eigenvalues -- 0.30646 0.31078 0.31941 0.32379 0.33271 Alpha virt. eigenvalues -- 0.33445 0.33858 0.35404 0.35817 0.36145 Alpha virt. eigenvalues -- 0.36819 0.37483 0.37822 0.39209 0.40654 Alpha virt. eigenvalues -- 0.43468 0.45287 0.45833 0.47505 0.53113 Alpha virt. eigenvalues -- 0.54416 0.54989 0.56524 0.57861 0.58390 Alpha virt. eigenvalues -- 0.58703 0.59310 0.59757 0.60499 0.60517 Alpha virt. eigenvalues -- 0.61215 0.61596 0.62166 0.62497 0.62771 Alpha virt. eigenvalues -- 0.63090 0.63300 0.63353 0.64062 0.65168 Alpha virt. eigenvalues -- 0.65309 0.65449 0.65885 0.66547 0.66980 Alpha virt. eigenvalues -- 0.67195 0.67730 0.68160 0.68656 0.68907 Alpha virt. eigenvalues -- 0.69526 0.70120 0.70573 0.70802 0.71149 Alpha virt. eigenvalues -- 0.72046 0.72558 0.73059 0.73394 0.74067 Alpha virt. eigenvalues -- 0.74735 0.75189 0.75970 0.76093 0.76300 Alpha virt. eigenvalues -- 0.77498 0.78282 0.78806 0.79586 0.79835 Alpha virt. eigenvalues -- 0.81824 0.82287 0.82366 0.82968 0.83335 Alpha virt. eigenvalues -- 0.83865 0.84207 0.84899 0.85586 0.86535 Alpha virt. eigenvalues -- 0.87409 0.88196 0.88885 0.89293 0.90292 Alpha virt. eigenvalues -- 0.90375 0.91553 0.91829 0.92042 0.92658 Alpha virt. eigenvalues -- 0.92731 0.92900 0.93979 0.94690 0.95422 Alpha virt. eigenvalues -- 0.95961 0.96713 0.97078 0.97286 0.97987 Alpha virt. eigenvalues -- 0.98383 0.99343 0.99927 1.00482 1.00763 Alpha virt. eigenvalues -- 1.01675 1.01978 1.02213 1.03175 1.03980 Alpha virt. eigenvalues -- 1.04461 1.05302 1.05977 1.07030 1.08019 Alpha virt. eigenvalues -- 1.08559 1.08955 1.09375 1.10302 1.10614 Alpha virt. eigenvalues -- 1.11372 1.11650 1.12079 1.13265 1.13747 Alpha virt. eigenvalues -- 1.14027 1.14627 1.15506 1.16600 1.17322 Alpha virt. eigenvalues -- 1.18539 1.18683 1.19309 1.19662 1.20476 Alpha virt. eigenvalues -- 1.21135 1.23218 1.24399 1.25097 1.26859 Alpha virt. eigenvalues -- 1.27276 1.28609 1.29314 1.30176 1.32903 Alpha virt. eigenvalues -- 1.33600 1.34895 1.36263 1.37309 1.37898 Alpha virt. eigenvalues -- 1.38997 1.39914 1.40283 1.42702 1.43774 Alpha virt. eigenvalues -- 1.45992 1.47470 1.48351 1.50616 1.51673 Alpha virt. eigenvalues -- 1.55759 1.59343 1.59885 1.60496 1.61300 Alpha virt. eigenvalues -- 1.63119 1.64453 1.65259 1.65956 1.66978 Alpha virt. eigenvalues -- 1.68958 1.70675 1.72516 1.73060 1.73355 Alpha virt. eigenvalues -- 1.74220 1.74559 1.75019 1.76036 1.76693 Alpha virt. eigenvalues -- 1.76935 1.78124 1.79527 1.79847 1.80479 Alpha virt. eigenvalues -- 1.80688 1.81306 1.81563 1.82768 1.83346 Alpha virt. eigenvalues -- 1.84315 1.84623 1.85695 1.86451 1.87076 Alpha virt. eigenvalues -- 1.88648 1.90218 1.90391 1.92529 1.93698 Alpha virt. eigenvalues -- 1.94451 1.94539 1.94962 1.96433 1.98257 Alpha virt. eigenvalues -- 1.98528 1.99021 1.99226 1.99560 2.00120 Alpha virt. eigenvalues -- 2.00529 2.01218 2.02123 2.02599 2.02923 Alpha virt. eigenvalues -- 2.03396 2.03685 2.04576 2.04938 2.05362 Alpha virt. eigenvalues -- 2.06274 2.07144 2.08345 2.09136 2.09278 Alpha virt. eigenvalues -- 2.10377 2.10613 2.11102 2.11352 2.11824 Alpha virt. eigenvalues -- 2.12407 2.13779 2.14849 2.15629 2.16969 Alpha virt. eigenvalues -- 2.17573 2.17886 2.18882 2.19777 2.21175 Alpha virt. eigenvalues -- 2.22480 2.23587 2.24257 2.24534 2.25054 Alpha virt. eigenvalues -- 2.26236 2.26949 2.27146 2.28490 2.30546 Alpha virt. eigenvalues -- 2.31057 2.33092 2.34066 2.34366 2.35397 Alpha virt. eigenvalues -- 2.35492 2.36216 2.37408 2.38160 2.39888 Alpha virt. eigenvalues -- 2.40320 2.42119 2.42410 2.43171 2.43857 Alpha virt. eigenvalues -- 2.45209 2.45679 2.46696 2.47722 2.48318 Alpha virt. eigenvalues -- 2.48489 2.49294 2.49615 2.49989 2.50653 Alpha virt. eigenvalues -- 2.51109 2.52384 2.52708 2.55941 2.56353 Alpha virt. eigenvalues -- 2.56854 2.57226 2.58023 2.58543 2.59294 Alpha virt. eigenvalues -- 2.60942 2.62186 2.63599 2.64262 2.65661 Alpha virt. eigenvalues -- 2.65837 2.66600 2.67958 2.68463 2.70441 Alpha virt. eigenvalues -- 2.71646 2.71839 2.72408 2.73030 2.73767 Alpha virt. eigenvalues -- 2.74146 2.74521 2.75853 2.76606 2.77355 Alpha virt. eigenvalues -- 2.78782 2.78822 2.79986 2.80957 2.81210 Alpha virt. eigenvalues -- 2.81548 2.82509 2.82887 2.82937 2.83150 Alpha virt. eigenvalues -- 2.84273 2.85305 2.86347 2.88470 2.90501 Alpha virt. eigenvalues -- 2.94376 2.98822 2.99851 3.00250 3.01764 Alpha virt. eigenvalues -- 3.04633 3.04797 3.05565 3.07532 3.15296 Alpha virt. eigenvalues -- 3.17006 3.17618 3.19763 3.22342 3.23844 Alpha virt. eigenvalues -- 3.23889 3.25078 3.26496 3.27068 3.28182 Alpha virt. eigenvalues -- 3.29436 3.30514 3.31514 3.34983 3.36386 Alpha virt. eigenvalues -- 3.36454 3.36717 3.39033 3.40082 3.40602 Alpha virt. eigenvalues -- 3.40962 3.42138 3.43348 3.44094 3.44559 Alpha virt. eigenvalues -- 3.45101 3.45315 3.46085 3.46686 3.48734 Alpha virt. eigenvalues -- 3.49587 3.51554 3.52180 3.55669 3.56825 Alpha virt. eigenvalues -- 4.06745 4.24745 4.28678 4.30721 4.31933 Alpha virt. eigenvalues -- 4.34111 4.39739 4.41867 4.45428 4.47089 Alpha virt. eigenvalues -- 4.47422 4.49474 4.50277 4.52617 4.54905 Alpha virt. eigenvalues -- 4.61022 4.62274 4.64790 4.66360 4.67714 Alpha virt. eigenvalues -- 4.69296 4.73578 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.350736 2 C -0.114945 3 C 0.423729 4 C -0.295370 5 C -0.456971 6 C -0.520216 7 H 0.121070 8 H 0.167599 9 H 0.176593 10 H 0.155518 11 H 0.154686 12 H 0.181209 13 C -0.573672 14 H 0.179065 15 H 0.180132 16 H 0.209233 17 C -0.601093 18 H 0.216045 19 H 0.183100 20 H 0.164789 21 C -0.654589 22 H 0.186867 23 H 0.166305 24 H 0.145557 25 C -0.470877 26 H 0.170759 27 H 0.148179 28 C -0.422092 29 H 0.155008 30 H 0.172920 31 C 0.271280 32 H 0.120613 33 C 0.616670 34 C -0.765489 35 H 0.162761 36 H 0.160282 37 H 0.179420 38 C -0.954366 39 H 0.153256 40 N -0.703101 41 H 0.412915 42 H 0.411992 43 H 0.413296 44 H 0.360352 45 H 0.174691 46 C -0.199228 47 H 0.154088 48 H 0.164758 49 C 0.335048 50 C -0.665653 51 H 0.186532 52 H 0.167465 53 H 0.176781 54 C -0.190770 55 H 0.150033 56 C -0.535027 57 H 0.220943 58 H 0.198614 59 Cl -0.077429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350736 2 C 0.006125 3 C 0.423729 4 C 0.048822 5 C -0.146767 6 C -0.339007 13 C -0.005242 17 C -0.037159 21 C -0.155860 25 C -0.151939 28 C -0.094165 31 C 0.391894 33 C 0.616670 34 C -0.263026 38 C -0.626419 40 N 0.895453 46 C 0.119618 49 C 0.335048 50 C -0.134875 54 C -0.040738 56 C -0.115470 59 Cl -0.077429 APT charges: 1 1 C 1.120589 2 C -0.211625 3 C 0.189689 4 C -0.399451 5 C -0.682230 6 C -1.492693 7 H 0.209187 8 H 0.192928 9 H 0.278127 10 H 0.411643 11 H 0.494775 12 H 0.271177 13 C -1.707384 14 H 0.257209 15 H 1.136164 16 H 0.341874 17 C -1.576154 18 H 0.245555 19 H 1.147233 20 H 0.112023 21 C -1.712277 22 H 0.239934 23 H 0.543481 24 H 0.600007 25 C -1.019261 26 H 0.688389 27 H 0.440959 28 C -1.255261 29 H 0.330688 30 H 0.816041 31 C -0.456233 32 H 0.315784 33 C 0.712269 34 C -1.547075 35 H 0.122988 36 H 0.411036 37 H 0.819886 38 C -1.536364 39 H 0.427486 40 N -2.014491 41 H 0.516126 42 H 0.714406 43 H 1.609843 44 H 0.039311 45 H 0.761875 46 C -0.467392 47 H -0.039905 48 H 0.312864 49 C -0.008806 50 C -2.350161 51 H 0.575028 52 H 0.922380 53 H 0.291060 54 C 0.699239 55 H -0.152451 56 C -1.262970 57 H 0.654697 58 H 0.967762 59 Cl -0.049529 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.120589 2 C -0.002437 3 C 0.189689 4 C 0.071603 5 C 0.224188 6 C -1.221517 13 C 0.027864 17 C -0.071343 21 C -0.328856 25 C 0.110087 28 C -0.108531 31 C -0.140449 33 C 0.712269 34 C -0.193165 38 C -0.347003 40 N 0.865196 46 C -0.194434 49 C -0.008806 50 C -0.561693 54 C 0.546788 56 C 0.359489 59 Cl -0.049529 Electronic spatial extent (au): = 14730.7385 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -25.2649 Y= -11.1223 Z= -2.5195 Tot= 27.7194 Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1631 YY= -89.0875 ZZ= -134.4355 XY= 97.2768 XZ= 16.4039 YZ= 11.4409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.9497 YY= -16.3008 ZZ= -61.6489 XY= 97.2768 XZ= 16.4039 YZ= 11.4409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -816.3456 YYY= -272.2263 ZZZ= -12.0023 XYY= -406.8218 XXY= -421.3295 XXZ= -107.5276 XZZ= -16.7483 YZZ= -30.0913 YYZ= -42.5466 XYZ= -69.4646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8458.3464 YYYY= -3282.5251 ZZZZ= -1124.5956 XXXY= 3228.8749 XXXZ= 673.9240 YYYX= 1487.4248 YYYZ= 188.7812 ZZZX= 88.7007 ZZZY= -53.0383 XXYY= -1309.4470 XXZZ= -2300.8859 YYZZ= -835.1667 XXYZ= 322.7122 YYXZ= 275.0094 ZZXY= 64.1471 N-N= 1.893481408076D+03 E-N=-6.802536027742D+03 KE= 1.289657099059D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 341.097 -31.940 376.897 -11.194 -20.534 337.908 This type of calculation cannot be archived. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 4 days 18 hours 24 minutes 10.9 seconds. Elapsed time: 0 days 9 hours 56 minutes 16.1 seconds. File lengths (MBytes): RWF= 1968 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 01:34:28 2025.