Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.39797 0.37202 -0.78903 O -2.75912 0.48636 -0.3669 O -0.65254 -0.83873 -1.16815 C -0.57174 -0.37571 1.72985 C -0.20514 0.82188 1.13152 C 1.0518 0.9138 0.35972 C 1.55995 -0.37646 -0.17975 C 0.67976 -1.55408 0.05303 C -0.12137 -1.59866 1.18626 H -1.30568 -0.38762 2.53829 H -0.62273 1.7625 1.4958 H 0.88462 -2.45344 -0.53062 H -0.51505 -2.53904 1.55894 C 1.67647 2.08659 0.17616 H 2.59761 2.19402 -0.37597 H 1.31509 3.02145 0.57652 C 2.73066 -0.51399 -0.81677 H 3.08715 -1.45491 -1.21144 H 3.41747 0.30353 -0.98677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397973 0.372018 -0.789032 2 8 0 -2.759122 0.486356 -0.366896 3 8 0 -0.652540 -0.838731 -1.168147 4 6 0 -0.571738 -0.375709 1.729854 5 6 0 -0.205135 0.821884 1.131518 6 6 0 1.051796 0.913800 0.359723 7 6 0 1.559954 -0.376464 -0.179751 8 6 0 0.679759 -1.554082 0.053027 9 6 0 -0.121365 -1.598663 1.186261 10 1 0 -1.305683 -0.387615 2.538291 11 1 0 -0.622725 1.762501 1.495795 12 1 0 0.884618 -2.453439 -0.530621 13 1 0 -0.515047 -2.539038 1.558944 14 6 0 1.676467 2.086587 0.176157 15 1 0 2.597610 2.194019 -0.375969 16 1 0 1.315089 3.021454 0.576515 17 6 0 2.730658 -0.513985 -0.816773 18 1 0 3.087149 -1.454914 -1.211443 19 1 0 3.417467 0.303533 -0.986766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429685 0.000000 3 O 1.471500 2.614488 0.000000 4 C 2.754369 3.150264 2.935869 0.000000 5 C 2.305158 2.980046 2.871632 1.388032 0.000000 6 C 2.759444 3.903047 2.882796 2.485147 1.477833 7 C 3.111395 4.408390 2.466931 2.861940 2.504197 8 C 2.955655 4.020650 1.943711 2.401366 2.755249 9 C 3.068403 3.703696 2.530391 1.412071 2.422615 10 H 3.414182 3.363989 3.790486 1.091965 2.157105 11 H 2.784760 3.108433 3.723424 2.151587 1.091714 12 H 3.641456 4.684660 2.318744 3.398188 3.831189 13 H 3.842759 4.230572 3.216671 2.170810 3.402137 14 C 3.650139 4.746588 3.973526 3.678492 2.460206 15 H 4.410781 5.622346 4.515373 4.591597 3.465639 16 H 4.030501 4.890393 4.670807 4.053520 2.730791 17 C 4.222720 5.598282 3.416863 4.172559 3.768191 18 H 4.861320 6.217771 3.790360 4.816987 4.638147 19 H 4.819985 6.210307 4.231149 4.873926 4.228364 6 7 8 9 10 6 C 0.000000 7 C 1.487964 0.000000 8 C 2.514541 1.488527 0.000000 9 C 2.893431 2.487286 1.388527 0.000000 10 H 3.463748 3.949652 3.388091 2.167310 0.000000 11 H 2.194305 3.485214 3.844186 3.412418 2.485202 12 H 3.486970 2.212016 1.091538 2.165716 4.299217 13 H 3.976835 3.464883 2.159974 1.085442 2.492558 14 C 1.341395 2.491358 3.776646 4.222982 4.538124 15 H 2.137696 2.778959 4.232074 4.921161 5.513025 16 H 2.135071 3.489662 4.649001 4.876543 4.726390 17 C 2.498257 1.339872 2.458565 3.650028 5.250188 18 H 3.496002 2.135361 2.721074 4.008018 5.873381 19 H 2.789598 2.136358 3.467989 4.567683 5.933958 11 12 13 14 15 11 H 0.000000 12 H 4.914529 0.000000 13 H 4.303350 2.516480 0.000000 14 C 2.670723 4.662445 5.302003 0.000000 15 H 3.749702 4.955515 5.986180 1.079300 0.000000 16 H 2.486998 5.602277 5.935793 1.079285 1.799093 17 C 4.666427 2.692811 4.503273 2.976609 2.746870 18 H 5.607501 2.512312 4.671850 4.056807 3.775232 19 H 4.961335 3.771510 5.479554 2.750046 2.149227 16 17 18 19 16 H 0.000000 17 C 4.055172 0.000000 18 H 5.135646 1.080832 0.000000 19 H 3.775041 1.081175 1.803254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587285 0.9422307 0.8590283 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.641786111169 0.703012136504 -1.491054390083 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -5.213984947220 0.919079643086 -0.693332959251 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -1.233121890753 -1.584971889161 -2.207477912952 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -1.080428239764 -0.709987115660 3.268950309877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -0.387648970269 1.553135673001 2.138259134430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 1.987606387665 1.726831740231 0.679777953700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 2.947885839899 -0.711413858891 -0.339680162112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 1.284558346364 -2.936789368047 0.100206507649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 -0.229346612118 -3.021035248777 2.241708412123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 -2.467383286365 -0.732486194998 4.796674835568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -1.176779706101 3.330644198937 2.826642900940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 1.671685752221 -4.636327793741 -1.002728370358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -0.973297775564 -4.798086460990 2.945977216505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 3.168063500820 3.943077982439 0.332888486391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.908771500045 4.146095040348 -0.710478444455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.485158050370 5.709720583112 1.089455461501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 5.160195782573 -0.971290886411 -1.543477282735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.833866141412 -2.749389006901 -2.289295495601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 6.458076698174 0.573594242293 -1.864717497243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7622449398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061710574E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17072 -1.10936 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10936 -1.07008 -1.01843 -0.99498 1 1 S 1S 0.60944 0.10613 0.10004 -0.04457 -0.02018 2 1PX -0.12721 -0.26904 0.26938 0.00179 -0.05262 3 1PY -0.16396 0.07771 -0.24166 0.01686 -0.02016 4 1PZ 0.06220 0.02620 -0.14678 0.04496 -0.02511 5 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 6 1D+1 -0.04295 -0.02580 0.00206 0.00744 -0.00661 7 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 8 1D+2 0.03779 0.04198 -0.05627 -0.00151 0.00712 9 1D-2 -0.05142 0.00478 -0.04212 0.00734 -0.00320 10 2 O 1S 0.46276 0.40682 -0.38588 -0.02773 0.07630 11 1PX 0.25083 0.14052 -0.09903 -0.01002 0.00909 12 1PY -0.04852 -0.00709 -0.02095 0.00249 -0.00684 13 1PZ -0.07111 -0.05441 0.01867 0.01520 -0.01369 14 3 O 1S 0.38057 -0.21639 0.61728 -0.07580 0.03552 15 1PX -0.12129 -0.03938 -0.10594 0.01915 0.03751 16 1PY 0.16582 -0.03563 0.17025 -0.03687 -0.03339 17 1PZ 0.08650 -0.05815 0.03296 0.02404 0.02382 18 4 C 1S 0.13042 -0.26548 -0.16746 0.38709 -0.13407 19 1PX 0.01133 -0.06620 -0.03451 0.02425 -0.00241 20 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13033 21 1PZ -0.05632 0.08341 0.03587 -0.05445 0.00744 22 5 C 1S 0.14398 -0.26342 -0.17424 0.14106 -0.34807 23 1PX -0.01457 -0.06249 -0.03114 -0.09304 -0.05651 24 1PY -0.04760 0.08562 0.03549 -0.13503 -0.03348 25 1PZ -0.03496 0.02213 -0.00340 0.08530 0.01380 26 6 C 1S 0.09587 -0.31218 -0.20570 -0.29254 -0.33517 27 1PX -0.03571 0.02282 -0.00693 -0.14013 0.05899 28 1PY -0.02632 0.06634 0.01798 -0.06307 -0.17929 29 1PZ 0.00354 -0.00079 -0.00965 0.08624 -0.06569 30 7 C 1S 0.07715 -0.33124 -0.20275 -0.31858 0.28878 31 1PX -0.03658 0.05967 -0.00520 -0.13757 0.07031 32 1PY 0.00483 -0.00399 -0.01203 -0.08999 -0.19272 33 1PZ 0.01453 -0.03319 -0.02214 0.06775 -0.07199 34 8 C 1S 0.08922 -0.31022 -0.14157 0.10935 0.37107 35 1PX -0.02672 0.01369 -0.03190 -0.12448 0.05112 36 1PY 0.03926 -0.09046 -0.02804 -0.04169 0.01022 37 1PZ 0.01721 -0.04569 -0.04841 0.11699 -0.00385 38 9 C 1S 0.10119 -0.27315 -0.14402 0.35314 0.16288 39 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07559 40 1PY 0.04796 -0.09256 -0.04755 0.08848 -0.04916 41 1PZ -0.02355 0.05761 0.00839 0.00737 -0.09755 42 10 H 1S 0.03841 -0.07348 -0.05425 0.14774 -0.05682 43 11 H 1S 0.04677 -0.07390 -0.06398 0.03668 -0.16196 44 12 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 45 13 H 1S 0.02614 -0.07596 -0.04269 0.13015 0.06584 46 14 C 1S 0.02723 -0.13590 -0.11834 -0.31356 -0.33672 47 1PX -0.01405 0.03616 0.02340 0.02109 0.08534 48 1PY -0.01845 0.07561 0.05402 0.10385 0.07290 49 1PZ 0.00298 -0.00848 -0.00911 0.00722 -0.03917 50 15 H 1S 0.00721 -0.04805 -0.04422 -0.14005 -0.10425 51 16 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14794 52 17 C 1S 0.01832 -0.14987 -0.12290 -0.34721 0.30610 53 1PX -0.01550 0.07822 0.04868 0.08863 -0.09071 54 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 55 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03915 56 18 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 57 19 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74983 -0.71956 1 1 S 1S 0.03618 -0.02964 -0.05057 0.48304 0.18341 2 1PX 0.03570 -0.03718 -0.00156 0.07596 0.00603 3 1PY 0.00524 -0.05084 0.02051 0.04411 0.00632 4 1PZ 0.02391 -0.05017 0.04849 0.00853 -0.00188 5 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00292 6 1D+1 0.00346 -0.00692 0.00343 0.00859 -0.00190 7 1D-1 0.00463 0.00404 -0.00196 0.00152 -0.00405 8 1D+2 -0.00693 -0.00902 -0.00030 -0.01230 0.00127 9 1D-2 0.00058 -0.00460 0.00454 0.00297 -0.00176 10 2 O 1S -0.07644 0.00483 0.03302 -0.46373 -0.18796 11 1PX 0.00414 -0.01110 -0.01153 0.22391 0.10925 12 1PY 0.00240 -0.01337 0.00990 -0.00807 -0.01132 13 1PZ 0.01257 -0.01124 0.02396 -0.05706 -0.02905 14 3 O 1S -0.03826 0.04950 0.10115 -0.46681 -0.17059 15 1PX -0.03850 -0.07466 0.06050 -0.15650 -0.00896 16 1PY 0.04799 0.00618 -0.09047 0.24145 0.09268 17 1PZ -0.03252 -0.03576 0.01852 0.06522 0.03338 18 4 C 1S 0.29104 0.27478 -0.05391 -0.15728 0.20194 19 1PX -0.03889 -0.05560 -0.02953 0.02267 -0.10864 20 1PY 0.18126 -0.22788 0.22441 -0.04580 0.08966 21 1PZ 0.02153 0.06790 -0.00054 -0.07956 0.08441 22 5 C 1S 0.27440 -0.24974 0.27640 0.03129 -0.13711 23 1PX -0.11084 -0.08292 -0.11750 -0.00704 -0.19285 24 1PY -0.09737 -0.06289 0.14263 0.07563 -0.14519 25 1PZ 0.10496 0.08882 0.10144 -0.12672 0.12196 26 6 C 1S -0.13669 -0.13257 -0.22259 -0.01160 -0.20530 27 1PX -0.08549 0.19024 -0.12505 -0.08294 0.15204 28 1PY -0.14357 0.18824 0.25552 0.04221 -0.01517 29 1PZ 0.03764 -0.06497 0.12048 0.01199 -0.10741 30 7 C 1S 0.11431 -0.15252 -0.23520 -0.09450 0.19070 31 1PX 0.19106 0.21735 0.07343 0.05182 -0.08650 32 1PY 0.01451 0.05181 -0.27497 -0.00485 -0.16363 33 1PZ -0.09955 -0.09090 -0.11062 -0.01141 -0.00702 34 8 C 1S -0.33720 -0.19080 0.25699 0.01064 0.12450 35 1PX 0.09977 -0.10035 0.00880 -0.02733 0.19029 36 1PY 0.07612 -0.08590 -0.18247 -0.07815 0.11420 37 1PZ -0.08854 0.09588 -0.09868 0.12711 -0.14080 38 9 C 1S -0.25400 0.31616 -0.10321 0.12718 -0.23286 39 1PX -0.10199 -0.13681 0.08779 0.03483 0.00722 40 1PY 0.12113 0.02039 -0.09786 -0.09385 0.15079 41 1PZ 0.15137 0.15803 -0.14987 -0.04464 0.01537 42 10 H 1S 0.15104 0.17471 -0.01379 -0.11608 0.17401 43 11 H 1S 0.11842 -0.10622 0.24488 0.03031 -0.06847 44 12 H 1S -0.14888 -0.08231 0.24117 -0.00356 0.06487 45 13 H 1S -0.12286 0.19090 -0.04572 0.08856 -0.18386 46 14 C 1S -0.31825 0.32233 0.18887 -0.03279 0.23913 47 1PX 0.02456 0.07423 -0.01266 -0.03136 0.14368 48 1PY 0.02426 0.04530 0.17895 0.01056 0.16595 49 1PZ -0.00798 -0.03196 0.03872 0.00529 -0.06506 50 15 H 1S -0.12578 0.20264 0.08857 -0.02814 0.20767 51 16 H 1S -0.14102 0.15069 0.19035 -0.00352 0.15957 52 17 C 1S 0.36803 0.26026 0.17628 0.10778 -0.22133 53 1PX -0.01915 0.08248 0.11020 0.07725 -0.20028 54 1PY 0.00186 0.03998 -0.12431 -0.01263 -0.03575 55 1PZ 0.01034 -0.03103 -0.08886 -0.03647 0.08853 56 18 H 1S 0.16220 0.12232 0.18648 0.08056 -0.14873 57 19 H 1S 0.15700 0.17643 0.08389 0.07625 -0.19597 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 S 1S -0.04480 0.02690 -0.06441 0.04710 0.02763 2 1PX 0.04499 -0.01624 0.01316 0.13919 -0.32969 3 1PY -0.02535 0.01395 -0.03443 0.16473 0.18628 4 1PZ 0.08928 0.11878 -0.03176 0.37489 -0.03906 5 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00124 6 1D+1 0.00697 0.00233 -0.00040 -0.00455 -0.00197 7 1D-1 -0.01288 -0.01429 0.01517 -0.03003 -0.01068 8 1D+2 0.00107 0.00136 -0.01900 0.02440 0.05891 9 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03260 10 2 O 1S 0.05701 -0.07681 0.07429 -0.02915 -0.33211 11 1PX -0.03922 0.09271 -0.09429 0.14367 0.45355 12 1PY -0.01046 -0.00732 -0.00010 0.10521 0.06823 13 1PZ 0.05968 0.04832 0.02201 0.24999 -0.28068 14 3 O 1S -0.02230 0.02095 0.01655 0.08213 0.25921 15 1PX 0.04840 0.04883 -0.10779 0.35968 0.10639 16 1PY 0.00074 -0.11717 0.04661 -0.12871 -0.44958 17 1PZ 0.12383 0.10714 -0.06729 0.28541 -0.21351 18 4 C 1S -0.03603 0.01090 -0.17096 -0.06866 0.00835 19 1PX 0.21678 -0.13293 0.10664 -0.15191 0.15645 20 1PY 0.05261 0.25670 0.10034 -0.18458 -0.02352 21 1PZ -0.29299 0.01510 -0.11511 -0.09943 -0.09066 22 5 C 1S -0.02101 0.01764 0.19871 -0.00594 0.02199 23 1PX 0.04025 -0.23080 -0.13738 -0.13695 0.08568 24 1PY -0.28380 -0.08689 0.15131 0.12912 -0.05507 25 1PZ -0.06883 0.11496 0.11209 -0.24815 0.05035 26 6 C 1S -0.09975 0.02628 -0.20385 -0.05279 -0.00965 27 1PX -0.05170 0.22608 -0.00373 -0.13468 0.01242 28 1PY -0.13611 -0.09888 -0.15460 -0.00288 -0.00246 29 1PZ 0.01241 -0.17701 0.01703 -0.14164 0.10041 30 7 C 1S -0.10335 -0.06987 0.18694 0.04996 0.00996 31 1PX -0.12875 0.01817 0.19211 -0.06238 0.10236 32 1PY 0.02651 0.31614 0.04835 0.01715 0.00392 33 1PZ 0.08542 0.01138 -0.01164 -0.18026 -0.00394 34 8 C 1S -0.01957 0.09425 -0.12939 -0.10205 -0.04284 35 1PX -0.13305 -0.20464 -0.04223 -0.13321 -0.05153 36 1PY 0.20436 -0.23607 0.06844 0.13843 -0.00177 37 1PZ 0.13775 -0.01708 0.23055 -0.21472 -0.02399 38 9 C 1S -0.05227 -0.06458 0.17649 0.04283 0.02842 39 1PX 0.12411 0.04550 0.05912 -0.27180 0.00265 40 1PY 0.30013 -0.15693 -0.19116 -0.01468 0.09607 41 1PZ -0.18096 -0.22289 -0.01405 0.05140 0.02312 42 10 H 1S -0.25732 0.07061 -0.19348 -0.01350 -0.12134 43 11 H 1S -0.18850 0.03498 0.24722 0.05805 -0.03004 44 12 H 1S -0.18364 0.15488 -0.20181 -0.06596 -0.01289 45 13 H 1S -0.25815 -0.00501 0.17977 0.10779 -0.03733 46 14 C 1S 0.09136 -0.04692 0.03384 0.00580 -0.00102 47 1PX 0.17097 0.19049 0.18131 -0.03861 -0.00443 48 1PY 0.19107 -0.22787 0.26192 0.11640 0.03605 49 1PZ -0.06951 -0.16658 -0.04588 -0.06553 0.06936 50 15 H 1S 0.18206 0.12995 0.15266 0.01090 -0.02450 51 16 H 1S 0.09571 -0.22940 0.12370 0.06459 0.03878 52 17 C 1S 0.08660 -0.01817 -0.04832 0.00248 0.00424 53 1PX 0.24742 0.10949 -0.25776 -0.10769 -0.07003 54 1PY 0.03875 0.31741 0.16769 0.01318 0.04036 55 1PZ -0.11410 -0.00909 0.20695 -0.04932 0.07090 56 18 H 1S 0.09852 -0.15641 -0.23347 -0.02043 -0.05794 57 19 H 1S 0.18336 0.20043 -0.06815 -0.03352 -0.01871 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 1 1 S 1S -0.08383 0.00284 0.10273 0.04546 0.01760 2 1PX -0.05167 -0.02271 0.18428 0.07597 0.04470 3 1PY -0.26131 0.09151 0.29524 0.06925 0.12616 4 1PZ 0.22082 -0.02564 -0.15119 -0.07977 0.05248 5 1D 0 0.00458 -0.00826 0.00581 -0.00754 0.00090 6 1D+1 0.00501 -0.01032 -0.00524 0.00600 -0.02155 7 1D-1 -0.02488 0.00604 0.03028 0.00414 0.00906 8 1D+2 -0.04146 0.01006 0.01762 0.00295 0.00731 9 1D-2 0.03846 -0.02298 -0.06943 -0.02532 -0.04158 10 2 O 1S -0.02668 -0.03046 0.11477 0.05542 -0.00251 11 1PX 0.02008 0.06213 -0.13244 -0.08929 0.07644 12 1PY -0.26608 0.11160 0.40083 0.11153 0.21151 13 1PZ 0.18395 -0.03846 -0.05291 -0.04787 0.08927 14 3 O 1S -0.06362 0.05261 0.02823 -0.03304 0.05502 15 1PX -0.22422 0.07821 0.23846 0.07229 0.09803 16 1PY -0.13540 0.00691 0.23941 0.11084 0.02663 17 1PZ 0.27257 -0.00751 -0.20855 0.00313 -0.00484 18 4 C 1S 0.01960 -0.02960 0.03580 0.06211 0.00077 19 1PX 0.05697 -0.10388 0.16378 -0.04348 -0.13685 20 1PY 0.02881 -0.10248 0.04086 -0.09810 0.33607 21 1PZ -0.18674 0.13977 -0.23070 0.07262 0.11167 22 5 C 1S -0.03440 -0.06152 0.02825 -0.07226 -0.08707 23 1PX -0.07742 -0.21599 -0.10960 0.07346 -0.03745 24 1PY -0.09728 0.37087 -0.15696 0.03661 -0.28052 25 1PZ 0.03843 0.14280 0.00403 -0.05822 0.05392 26 6 C 1S -0.01059 -0.04800 -0.03314 -0.04106 0.04610 27 1PX 0.12802 0.17909 0.06584 -0.10306 0.08191 28 1PY 0.27214 0.16224 0.21255 0.05914 -0.08448 29 1PZ 0.01754 -0.09126 -0.10239 0.04510 -0.01964 30 7 C 1S -0.02461 0.02877 -0.07792 -0.00650 0.04391 31 1PX 0.28649 -0.10855 0.15773 0.12173 0.02608 32 1PY -0.06487 -0.10044 -0.03853 0.05881 0.11789 33 1PZ -0.11774 0.08713 -0.18290 -0.08082 0.07482 34 8 C 1S -0.02770 0.05373 -0.02169 0.08925 -0.05843 35 1PX -0.11913 -0.07943 -0.02071 -0.07231 -0.14877 36 1PY -0.04978 0.35221 -0.11320 -0.08443 0.02899 37 1PZ 0.06486 0.27602 -0.00852 -0.00064 0.21463 38 9 C 1S 0.00161 0.04563 0.04400 -0.04627 -0.00805 39 1PX 0.01797 0.18589 0.02101 0.06421 0.13067 40 1PY 0.16147 0.18990 0.10884 0.18226 -0.31297 41 1PZ -0.15014 -0.16342 -0.00478 -0.10077 -0.19564 42 10 H 1S -0.11857 0.11309 -0.19422 0.09819 0.13395 43 11 H 1S -0.05107 0.28635 -0.05469 -0.04174 -0.19690 44 12 H 1S -0.02998 -0.30708 0.05815 0.08030 -0.16100 45 13 H 1S -0.13705 -0.17902 -0.05169 -0.18173 0.11094 46 14 C 1S 0.00806 -0.01150 0.02046 -0.03597 0.02598 47 1PX -0.20069 -0.08108 -0.00476 -0.29587 -0.23048 48 1PY -0.20172 -0.20158 -0.24697 0.21336 0.16062 49 1PZ 0.11673 0.00765 -0.10489 0.20596 0.20224 50 15 H 1S -0.18193 -0.07461 0.01965 -0.23978 -0.20809 51 16 H 1S -0.04634 -0.10203 -0.17284 0.23816 0.22669 52 17 C 1S 0.00956 0.01146 -0.00633 0.03472 0.03105 53 1PX -0.26263 0.11230 -0.19400 -0.02280 -0.02245 54 1PY -0.07606 -0.02647 -0.07396 0.50516 -0.22503 55 1PZ 0.14354 -0.03232 0.02713 0.10723 0.00592 56 18 H 1S -0.05177 0.04938 -0.01147 -0.33563 0.15499 57 19 H 1S -0.18068 0.04715 -0.13325 0.25360 -0.13951 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42663 1 1 S 1S -0.00033 -0.02418 -0.00770 0.01853 -0.01462 2 1PX 0.08399 -0.00691 0.01350 0.00768 0.05705 3 1PY 0.08784 -0.05938 -0.01147 0.02803 -0.05110 4 1PZ 0.26137 0.01894 -0.00827 -0.01237 -0.00142 5 1D 0 0.03518 0.00555 -0.07831 -0.03926 -0.00203 6 1D+1 -0.09482 -0.03188 0.03703 0.04239 -0.08300 7 1D-1 0.04238 -0.00489 -0.04467 -0.00131 -0.01795 8 1D+2 -0.03779 0.03650 0.04198 -0.06034 0.12031 9 1D-2 -0.04590 0.01061 -0.07399 -0.08347 0.02490 10 2 O 1S -0.00618 -0.01331 -0.00307 0.01765 -0.00451 11 1PX 0.22312 0.06750 -0.02108 -0.10211 0.15607 12 1PY 0.23788 -0.17097 0.08886 0.37030 -0.41927 13 1PZ 0.57804 0.05359 -0.28824 -0.11569 0.10710 14 3 O 1S 0.07925 -0.01237 -0.03828 -0.03219 -0.02409 15 1PX -0.06039 0.14760 0.23929 -0.16588 0.50329 16 1PY 0.03348 0.10883 0.10370 -0.03831 0.31734 17 1PZ -0.09655 -0.05485 0.49318 0.32786 -0.10537 18 4 C 1S 0.00335 -0.02448 -0.01579 -0.00671 0.00551 19 1PX 0.09086 0.17829 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1PX -0.07167 -0.02393 0.00104 0.01320 0.02568 24 1PY 0.02271 0.04780 -0.00434 -0.00153 0.01266 25 1PZ 0.10136 0.00158 0.00488 0.03219 0.02590 26 6 C 1S 0.05476 -0.02631 0.00182 0.00406 0.00091 27 1PX 0.03724 -0.13241 -0.00054 -0.00023 -0.00720 28 1PY -0.00480 -0.18002 -0.00078 0.00239 -0.00230 29 1PZ -0.03267 0.05182 0.00054 0.00526 -0.00381 30 7 C 1S 0.05597 -0.01205 0.00166 0.00234 -0.00069 31 1PX 0.02168 0.12878 0.00354 0.00054 0.00042 32 1PY -0.10266 0.02361 -0.00278 -0.00124 0.00042 33 1PZ -0.04511 -0.06617 0.00236 -0.00118 -0.00026 34 8 C 1S -0.00073 0.04592 0.00886 -0.00444 0.00509 35 1PX -0.10028 0.00693 -0.01683 0.00563 -0.00415 36 1PY -0.09136 0.05924 -0.00306 -0.00412 0.00088 37 1PZ 0.08456 0.01656 -0.01692 0.00583 -0.01472 38 9 C 1S -0.42298 0.02795 -0.00093 -0.00132 0.00532 39 1PX 0.16016 -0.04273 0.00394 -0.00037 0.00124 40 1PY 0.34492 -0.08104 0.00084 0.00176 -0.00318 41 1PZ -0.13280 0.04512 0.00209 -0.00201 0.00029 42 10 H 1S -0.02315 0.02820 0.00086 0.00318 -0.00349 43 11 H 1S -0.17411 0.03747 0.00148 0.00308 0.00307 44 12 H 1S -0.01854 0.00689 -0.00199 0.00115 -0.00125 45 13 H 1S 0.65571 -0.10202 0.00196 0.00234 -0.00438 46 14 C 1S 0.05206 0.51545 0.00095 -0.00107 0.00176 47 1PX 0.01431 0.13027 0.00054 0.00087 0.00116 48 1PY 0.09821 0.13259 0.00121 0.00235 -0.00151 49 1PZ 0.01168 -0.05290 -0.00053 -0.00295 0.00080 50 15 H 1S -0.05167 -0.48783 -0.00116 -0.00103 -0.00114 51 16 H 1S -0.10178 -0.37953 -0.00119 -0.00016 -0.00033 52 17 C 1S -0.11583 -0.25919 -0.00164 -0.00129 -0.00040 53 1PX 0.00819 -0.09641 0.00052 0.00141 -0.00057 54 1PY 0.06715 -0.05420 0.00045 0.00036 0.00004 55 1PZ 0.01434 0.03810 -0.00196 -0.00089 0.00042 56 18 H 1S 0.12948 0.15883 0.00070 0.00026 0.00058 57 19 H 1S 0.03678 0.29112 0.00035 -0.00002 0.00055 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 S 1S -0.03020 0.01905 2 1PX 0.01961 -0.18587 3 1PY 0.01600 0.09813 4 1PZ -0.00145 0.06660 5 1D 0 -0.22063 -0.04767 6 1D+1 0.71718 -0.21462 7 1D-1 -0.56760 -0.21109 8 1D+2 0.13756 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0.00057 49 1PZ -0.00206 -0.00028 50 15 H 1S -0.00053 0.00008 51 16 H 1S 0.00027 -0.00007 52 17 C 1S -0.00128 -0.00007 53 1PX 0.00017 -0.00032 54 1PY -0.00052 -0.00023 55 1PZ -0.00007 0.00095 56 18 H 1S 0.00064 0.00045 57 19 H 1S 0.00082 0.00039 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.87621 2 1PX 0.12424 0.78380 3 1PY 0.22280 0.05925 0.86204 4 1PZ -0.08117 -0.00713 -0.01609 0.82471 5 1D 0 0.07078 0.05972 0.09003 -0.00732 0.05996 6 1D+1 0.06501 0.05627 0.06482 -0.03884 0.01317 7 1D-1 -0.04749 -0.00993 -0.03889 -0.02832 -0.01188 8 1D+2 -0.07068 -0.10687 0.00625 0.03291 -0.03902 9 1D-2 0.12454 0.00050 0.07628 -0.01287 0.07775 10 2 O 1S 0.06778 -0.34651 0.00775 0.10621 -0.04697 11 1PX 0.17774 -0.59307 -0.05741 0.38422 -0.09442 12 1PY -0.10136 0.09186 0.53967 -0.05724 -0.07408 13 1PZ -0.02915 0.37008 -0.00334 0.47043 0.17449 14 3 O 1S 0.04464 0.15183 -0.29190 -0.06368 -0.04647 15 1PX -0.16760 0.22945 0.50822 0.14479 -0.00562 16 1PY 0.10102 0.39339 -0.38232 -0.21098 -0.13067 17 1PZ 0.05733 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0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827420 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400782 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841808 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839671 Mulliken charges: 1 1 S 1.189852 2 O -0.628674 3 O -0.624159 4 C 0.003166 5 C -0.349695 6 C 0.099437 7 C -0.008097 8 C 0.122868 9 C -0.353757 10 H 0.146557 11 H 0.171409 12 H 0.145134 13 H 0.172580 14 C -0.400782 15 H 0.161894 16 H 0.161327 17 C -0.327580 18 H 0.158192 19 H 0.160329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189852 2 O -0.628674 3 O -0.624159 4 C 0.149723 5 C -0.178286 6 C 0.099437 7 C -0.008097 8 C 0.268002 9 C -0.181178 14 C -0.077560 17 C -0.009059 APT charges: 1 1 S 1.189852 2 O -0.628674 3 O -0.624159 4 C 0.003166 5 C -0.349695 6 C 0.099437 7 C -0.008097 8 C 0.122868 9 C -0.353757 10 H 0.146557 11 H 0.171409 12 H 0.145134 13 H 0.172580 14 C -0.400782 15 H 0.161894 16 H 0.161327 17 C -0.327580 18 H 0.158192 19 H 0.160329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.189852 2 O -0.628674 3 O -0.624159 4 C 0.149723 5 C -0.178286 6 C 0.099437 7 C -0.008097 8 C 0.268002 9 C -0.181178 14 C -0.077560 17 C -0.009059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3387 Z= 0.0810 Tot= 2.4971 N-N= 3.477622449398D+02 E-N=-6.237523344108D+02 KE=-3.449006854987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170725 -0.927998 2 O -1.109358 -1.039663 3 O -1.070084 -0.910562 4 O -1.018429 -1.022805 5 O -0.994984 -1.003379 6 O -0.902391 -0.909152 7 O -0.850853 -0.862412 8 O -0.774919 -0.775782 9 O -0.749832 -0.639443 10 O -0.719560 -0.713607 11 O -0.636349 -0.628316 12 O -0.612121 -0.580062 13 O -0.603499 -0.608314 14 O -0.586159 -0.493932 15 O -0.547640 -0.401879 16 O -0.543857 -0.468365 17 O -0.528220 -0.520672 18 O -0.521172 -0.435055 19 O -0.514935 -0.520578 20 O -0.494115 -0.478172 21 O -0.473591 -0.384963 22 O -0.457185 -0.441300 23 O -0.444287 -0.383675 24 O -0.437593 -0.394311 25 O -0.426626 -0.333388 26 O -0.405885 -0.387266 27 O -0.375551 -0.363656 28 O -0.350535 -0.278882 29 O -0.314143 -0.337445 30 V -0.032862 -0.297185 31 V -0.015026 -0.161500 32 V 0.014972 -0.156417 33 V 0.024363 -0.268615 34 V 0.047547 -0.207682 35 V 0.079103 -0.202449 36 V 0.097065 -0.080018 37 V 0.130782 -0.220405 38 V 0.134652 -0.223535 39 V 0.148248 -0.239202 40 V 0.163245 -0.183414 41 V 0.169338 -0.213332 42 V 0.184623 -0.243097 43 V 0.193209 -0.210243 44 V 0.202726 -0.185522 45 V 0.207501 -0.241326 46 V 0.209043 -0.240917 47 V 0.211133 -0.227791 48 V 0.215974 -0.239476 49 V 0.219401 -0.240652 50 V 0.221918 -0.234867 51 V 0.226231 -0.247093 52 V 0.233682 -0.249051 53 V 0.269959 -0.070476 54 V 0.280092 -0.125985 55 V 0.285778 -0.105896 56 V 0.291386 -0.109249 57 V 0.322451 -0.042689 Total kinetic energy from orbitals=-3.449006854987D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.240 -15.574 98.097 -20.921 3.372 65.977 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 16 0.000003276 -0.000008748 0.000010553 2 8 0.000003793 -0.000000076 -0.000001911 3 8 -0.000006241 0.000008490 -0.000002547 4 6 -0.000002461 0.000012090 -0.000007468 5 6 0.000002934 -0.000004397 0.000004764 6 6 -0.000001812 -0.000000946 0.000002575 7 6 0.000000314 -0.000000170 -0.000001644 8 6 -0.000002131 0.000000196 0.000008219 9 6 0.000006076 -0.000004771 -0.000005841 10 1 -0.000001185 -0.000000019 -0.000001356 11 1 -0.000001205 -0.000001955 -0.000002589 12 1 0.000000014 -0.000000318 0.000000118 13 1 -0.000000587 0.000000350 -0.000000945 14 6 -0.000000844 0.000000413 -0.000002523 15 1 -0.000000202 0.000000129 -0.000000018 16 1 0.000000130 -0.000000018 0.000000270 17 6 0.000000240 -0.000000129 0.000000304 18 1 -0.000000039 0.000000038 -0.000000076 19 1 -0.000000070 -0.000000158 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012090 RMS 0.000003739 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 0.3033 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.341433 0.376841 -0.765307 2 8 0 -2.706119 0.486935 -0.348095 3 8 0 -0.586526 -0.844699 -1.135942 4 6 0 -0.519658 -0.377512 1.747091 5 6 0 -0.163502 0.823928 1.132561 6 6 0 1.103189 0.917481 0.376766 7 6 0 1.611210 -0.372272 -0.163867 8 6 0 0.713162 -1.542274 0.051346 9 6 0 -0.072901 -1.593118 1.206058 10 1 0 -1.243846 -0.382117 2.564433 11 1 0 -0.576602 1.762835 1.506345 12 1 0 0.921732 -2.445712 -0.525562 13 1 0 -0.450187 -2.538178 1.583031 14 6 0 1.729046 2.089713 0.195062 15 1 0 2.652150 2.196797 -0.353597 16 1 0 1.366580 3.024674 0.594092 17 6 0 2.782856 -0.512477 -0.797659 18 1 0 3.137237 -1.453042 -1.195129 19 1 0 3.473459 0.303453 -0.961582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431277 0.000000 3 O 1.483043 2.624238 0.000000 4 C 2.748910 3.149236 2.921406 0.000000 5 C 2.278006 2.961555 2.847695 1.395691 0.000000 6 C 2.751872 3.901490 2.872055 2.487655 1.477999 7 C 3.104997 4.405850 2.449115 2.862235 2.502244 8 C 2.927677 3.996089 1.893530 2.398347 2.745265 9 C 3.062057 3.698087 2.511753 1.403569 2.419860 10 H 3.416535 3.372879 3.786664 1.092025 2.161469 11 H 2.768817 3.098663 3.712279 2.154596 1.091747 12 H 3.625770 4.668321 2.282685 3.394114 3.823304 13 H 3.847902 4.239078 3.206130 2.167999 3.404243 14 C 3.644734 4.747063 3.967899 3.681394 2.462286 15 H 4.407999 5.624474 4.511295 4.593509 3.467179 16 H 4.023968 4.890268 4.666872 4.057360 2.733932 17 C 4.219206 5.597301 3.402579 4.171399 3.767327 18 H 4.857130 6.214965 3.773592 4.815216 4.636551 19 H 4.819450 6.212666 4.222811 4.872946 4.228925 6 7 8 9 10 6 C 0.000000 7 C 1.487896 0.000000 8 C 2.511656 1.490541 0.000000 9 C 2.893789 2.490660 1.397798 0.000000 10 H 3.461707 3.949059 3.389905 2.163982 0.000000 11 H 2.193688 3.483506 3.834614 3.406803 2.483060 12 H 3.486860 2.214804 1.092028 2.171341 4.300724 13 H 3.976133 3.462970 2.165933 1.085169 2.498327 14 C 1.341209 2.490800 3.774123 4.222839 4.534529 15 H 2.137606 2.778429 4.231348 4.921573 5.508583 16 H 2.134682 3.489067 4.645272 4.875511 4.722584 17 C 2.499067 1.339441 2.462707 3.652124 5.247379 18 H 3.496797 2.135491 2.727233 4.011272 5.871548 19 H 2.790410 2.135632 3.471595 4.568622 5.929229 11 12 13 14 15 11 H 0.000000 12 H 4.907700 0.000000 13 H 4.303553 2.517316 0.000000 14 C 2.672513 4.662739 5.300272 0.000000 15 H 3.751339 4.957500 5.982893 1.079173 0.000000 16 H 2.490060 5.601486 5.934978 1.079240 1.798940 17 C 4.665987 2.697261 4.497079 2.977819 2.748534 18 H 5.606463 2.518367 4.665330 4.057924 3.776879 19 H 4.962202 3.776153 5.472195 2.751641 2.151499 16 17 18 19 16 H 0.000000 17 C 4.056383 0.000000 18 H 5.136778 1.080848 0.000000 19 H 3.776785 1.081455 1.803570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649676 0.9463438 0.8609425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0994505297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.098284 0.005087 0.033908 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604188331721E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.001919998 0.001742733 0.003135000 2 8 0.000211613 -0.000491169 0.000271777 3 8 0.004083548 -0.002963730 0.003416491 4 6 -0.000077471 -0.001348011 0.000049288 5 6 -0.001956927 0.000161827 -0.003529502 6 6 -0.000047601 0.000188033 -0.000072492 7 6 0.000045691 0.000197140 -0.000288599 8 6 -0.003630788 0.002008858 -0.004331960 9 6 -0.000988561 0.000628681 0.000825374 10 1 0.000228241 0.000059044 0.000105407 11 1 -0.000058766 -0.000045826 -0.000077084 12 1 -0.000138995 0.000022953 -0.000134469 13 1 0.000271814 0.000022684 0.000086464 14 6 0.000089473 0.000055531 0.000175406 15 1 0.000033784 0.000001630 0.000059007 16 1 -0.000006596 0.000009210 -0.000002691 17 6 0.000004852 -0.000190336 0.000230552 18 1 -0.000027441 -0.000006565 -0.000015935 19 1 0.000044131 -0.000052687 0.000097968 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331960 RMS 0.001393821 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005719 at pt 43 Maximum DWI gradient std dev = 0.037819407 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.337541 0.379647 -0.759774 2 8 0 -2.705605 0.485187 -0.346982 3 8 0 -0.571888 -0.854904 -1.123070 4 6 0 -0.519763 -0.382813 1.746951 5 6 0 -0.173421 0.823533 1.115712 6 6 0 1.103099 0.918269 0.376536 7 6 0 1.611249 -0.370993 -0.165111 8 6 0 0.694666 -1.532636 0.031234 9 6 0 -0.076909 -1.590111 1.208841 10 1 0 -1.233062 -0.378861 2.573617 11 1 0 -0.580442 1.760361 1.501361 12 1 0 0.910908 -2.442139 -0.534672 13 1 0 -0.435785 -2.540259 1.589769 14 6 0 1.729585 2.090070 0.195802 15 1 0 2.654105 2.196968 -0.350265 16 1 0 1.366101 3.025134 0.593576 17 6 0 2.783168 -0.513406 -0.796725 18 1 0 3.135813 -1.453606 -1.196631 19 1 0 3.476721 0.301277 -0.955949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432876 0.000000 3 O 1.497439 2.636457 0.000000 4 C 2.744772 3.148950 2.909057 0.000000 5 C 2.251590 2.943792 2.826318 1.404879 0.000000 6 C 2.745549 3.900931 2.863310 2.490891 1.478128 7 C 3.100394 4.404696 2.432682 2.863099 2.500489 8 C 2.900411 3.971964 1.842796 2.395959 2.735178 9 C 3.056890 3.692897 2.494663 1.394005 2.417367 10 H 3.420196 3.383026 3.785401 1.091873 2.166581 11 H 2.755413 3.091724 3.705041 2.158053 1.091805 12 H 3.615061 4.656569 2.250380 3.390199 3.816300 13 H 3.854785 4.249284 3.196630 2.164794 3.407149 14 C 3.639497 4.747755 3.963468 3.685212 2.464099 15 H 4.404951 5.626428 4.507570 4.596415 3.468475 16 H 4.017442 4.890273 4.664480 4.062126 2.736751 17 C 4.216533 5.596972 3.388145 4.170936 3.766463 18 H 4.854128 6.213130 3.756448 4.813991 4.635010 19 H 4.818894 6.214967 4.213777 4.872939 4.229429 6 7 8 9 10 6 C 0.000000 7 C 1.487882 0.000000 8 C 2.508582 1.492679 0.000000 9 C 2.894325 2.494768 1.409038 0.000000 10 H 3.459387 3.948518 3.392793 2.160192 0.000000 11 H 2.192867 3.481854 3.825050 3.400702 2.480305 12 H 3.487058 2.217362 1.092797 2.177515 4.302927 13 H 3.975112 3.460587 2.173075 1.084749 2.505045 14 C 1.340995 2.490200 3.771226 4.222961 4.530662 15 H 2.137505 2.777815 4.230235 4.922521 5.504002 16 H 2.134282 3.488465 4.641155 4.874558 4.718410 17 C 2.499773 1.338886 2.467021 3.655357 5.244751 18 H 3.497509 2.135505 2.733697 4.015783 5.870001 19 H 2.791106 2.134797 3.475284 4.570771 5.924734 11 12 13 14 15 11 H 0.000000 12 H 4.902098 0.000000 13 H 4.303961 2.517232 0.000000 14 C 2.673840 4.663126 5.298295 0.000000 15 H 3.752525 4.959239 5.979337 1.079052 0.000000 16 H 2.492540 5.601002 5.934037 1.079208 1.798791 17 C 4.665308 2.700749 4.490563 2.978798 2.749929 18 H 5.605292 2.523012 4.658450 4.058816 3.778236 19 H 4.962648 3.779841 5.464679 2.752961 2.153415 16 17 18 19 16 H 0.000000 17 C 4.057374 0.000000 18 H 5.137688 1.080860 0.000000 19 H 3.778246 1.081700 1.803818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702967 0.9499318 0.8625364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3852431312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000147 0.000001 0.000103 Rot= 1.000000 0.000000 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468499974932E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.004498438 0.003887850 0.006875627 2 8 0.000338958 -0.001069608 0.000698519 3 8 0.009194316 -0.006715726 0.007688761 4 6 -0.000183622 -0.002525861 0.000163936 5 6 -0.004553414 0.000003536 -0.007842490 6 6 -0.000000535 0.000369430 -0.000113884 7 6 0.000100271 0.000511166 -0.000549040 8 6 -0.008466383 0.004524357 -0.009503385 9 6 -0.001944704 0.001224832 0.001447957 10 1 0.000487306 0.000137307 0.000311870 11 1 -0.000143361 -0.000106907 -0.000187897 12 1 -0.000368625 0.000124393 -0.000306556 13 1 0.000606388 -0.000017986 0.000233545 14 6 0.000214735 0.000142474 0.000361969 15 1 0.000080778 0.000003622 0.000124908 16 1 -0.000020268 0.000023421 -0.000019799 17 6 0.000103978 -0.000403845 0.000454807 18 1 -0.000059573 -0.000015215 -0.000050974 19 1 0.000115318 -0.000097237 0.000212125 ------------------------------------------------------------------- Cartesian Forces: Max 0.009503385 RMS 0.003117956 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004610 at pt 69 Maximum DWI gradient std dev = 0.012272389 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.333892 0.382824 -0.754314 2 8 0 -2.705228 0.483508 -0.345777 3 8 0 -0.557096 -0.865851 -1.110867 4 6 0 -0.520009 -0.388144 1.747188 5 6 0 -0.183236 0.823278 1.098957 6 6 0 1.103159 0.918985 0.376398 7 6 0 1.611500 -0.369828 -0.166128 8 6 0 0.676309 -1.522892 0.011021 9 6 0 -0.080966 -1.587279 1.211809 10 1 0 -1.221657 -0.375323 2.583280 11 1 0 -0.583947 1.757904 1.496798 12 1 0 0.901629 -2.438976 -0.542423 13 1 0 -0.420658 -2.542406 1.596575 14 6 0 1.730075 2.090403 0.196526 15 1 0 2.655978 2.197101 -0.347111 16 1 0 1.365565 3.025625 0.592956 17 6 0 2.783492 -0.514255 -0.795825 18 1 0 3.134439 -1.454104 -1.198061 19 1 0 3.479806 0.299178 -0.950772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434434 0.000000 3 O 1.513186 2.649642 0.000000 4 C 2.741223 3.148882 2.897940 0.000000 5 C 2.225448 2.926284 2.806466 1.414625 0.000000 6 C 2.739562 3.900640 2.855529 2.494459 1.478535 7 C 3.096415 4.403930 2.416895 2.864340 2.499004 8 C 2.873743 3.948130 1.792100 2.394390 2.725241 9 C 3.052338 3.687951 2.478302 1.384671 2.415363 10 H 3.424459 3.393810 3.785365 1.091570 2.172137 11 H 2.742402 3.085287 3.699288 2.161552 1.091958 12 H 3.606246 4.646397 2.219399 3.386633 3.809641 13 H 3.862336 4.260064 3.187428 2.161804 3.410546 14 C 3.634257 4.748486 3.959781 3.689259 2.465917 15 H 4.401873 5.628404 4.504314 4.599617 3.469819 16 H 4.010811 4.890289 4.662963 4.067119 2.739553 17 C 4.214182 5.596796 3.373782 4.170844 3.765723 18 H 4.851515 6.211476 3.739128 4.813081 4.633544 19 H 4.818432 6.217286 4.204700 4.873390 4.230124 6 7 8 9 10 6 C 0.000000 7 C 1.487879 0.000000 8 C 2.505687 1.495166 0.000000 9 C 2.895069 2.499067 1.421092 0.000000 10 H 3.456925 3.947918 3.396425 2.156605 0.000000 11 H 2.192125 3.480310 3.815679 3.394769 2.477454 12 H 3.487227 2.219659 1.093746 2.183624 4.305465 13 H 3.973925 3.457872 2.180992 1.084298 2.512257 14 C 1.340745 2.489642 3.768387 4.223271 4.526491 15 H 2.137357 2.777196 4.229149 4.923680 5.499147 16 H 2.133937 3.487950 4.637104 4.873839 4.713974 17 C 2.500360 1.338261 2.471552 3.658838 5.242029 18 H 3.498081 2.135388 2.740258 4.020453 5.868380 19 H 2.791772 2.133965 3.479165 4.573246 5.920155 11 12 13 14 15 11 H 0.000000 12 H 4.896853 0.000000 13 H 4.304566 2.516834 0.000000 14 C 2.675063 4.663437 5.296103 0.000000 15 H 3.753666 4.960756 5.975494 1.078991 0.000000 16 H 2.494923 5.600553 5.933027 1.079196 1.798706 17 C 4.664598 2.703733 4.483698 2.979713 2.751192 18 H 5.604075 2.526910 4.651140 4.059636 3.779463 19 H 4.963122 3.783019 5.456849 2.754331 2.155276 16 17 18 19 16 H 0.000000 17 C 4.058323 0.000000 18 H 5.138544 1.080867 0.000000 19 H 3.779766 1.081913 1.804003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751286 0.9532902 0.8639633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6485346902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223532637233E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.007034068 0.006669290 0.010822676 2 8 0.000377485 -0.001671421 0.001222248 3 8 0.014604819 -0.011153373 0.011710675 4 6 -0.000349728 -0.003654717 0.000412302 5 6 -0.007311408 -0.000199457 -0.012368632 6 6 0.000108690 0.000520184 -0.000128817 7 6 0.000249008 0.000799791 -0.000717134 8 6 -0.013585455 0.007237786 -0.014897503 9 6 -0.002887292 0.001752912 0.002073401 10 1 0.000785719 0.000236246 0.000560395 11 1 -0.000225523 -0.000165432 -0.000292416 12 1 -0.000532735 0.000200582 -0.000427051 13 1 0.000997178 -0.000071053 0.000393731 14 6 0.000323929 0.000227854 0.000563114 15 1 0.000126460 0.000004033 0.000194039 16 1 -0.000037497 0.000038994 -0.000041912 17 6 0.000230837 -0.000603531 0.000687393 18 1 -0.000091548 -0.000022558 -0.000084818 19 1 0.000182995 -0.000146133 0.000318309 ------------------------------------------------------------------- Cartesian Forces: Max 0.014897503 RMS 0.004939991 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002560 at pt 17 Maximum DWI gradient std dev = 0.006574569 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90952 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.330324 0.386330 -0.748827 2 8 0 -2.704913 0.481805 -0.344482 3 8 0 -0.542316 -0.877388 -1.099235 4 6 0 -0.520398 -0.393162 1.747719 5 6 0 -0.193147 0.822976 1.082214 6 6 0 1.103324 0.919640 0.376249 7 6 0 1.611865 -0.368743 -0.167009 8 6 0 0.657942 -1.513075 -0.009094 9 6 0 -0.084862 -1.584737 1.214650 10 1 0 -1.209498 -0.371442 2.593431 11 1 0 -0.587571 1.755441 1.492092 12 1 0 0.893511 -2.435983 -0.549107 13 1 0 -0.404651 -2.544579 1.603409 14 6 0 1.730510 2.090723 0.197290 15 1 0 2.657904 2.197158 -0.343885 16 1 0 1.364924 3.026186 0.592191 17 6 0 2.783835 -0.515070 -0.794901 18 1 0 3.133014 -1.454564 -1.199478 19 1 0 3.482870 0.297009 -0.945760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436004 0.000000 3 O 1.529943 2.663434 0.000000 4 C 2.737943 3.148806 2.887923 0.000000 5 C 2.199214 2.908750 2.787808 1.424423 0.000000 6 C 2.733652 3.900490 2.848595 2.498170 1.479380 7 C 3.092754 4.403352 2.401721 2.865890 2.497763 8 C 2.847481 3.924388 1.741587 2.393550 2.715223 9 C 3.048200 3.683226 2.462452 1.376119 2.413782 10 H 3.429214 3.405236 3.786410 1.091128 2.177931 11 H 2.729077 3.078682 3.694429 2.164798 1.092273 12 H 3.598720 4.637243 2.189398 3.383440 3.803005 13 H 3.870416 4.271357 3.178485 2.159356 3.414207 14 C 3.628884 4.749222 3.956817 3.693251 2.467941 15 H 4.398753 5.630474 4.501643 4.602843 3.471401 16 H 4.003938 4.890276 4.662228 4.072054 2.742597 17 C 4.212001 5.596695 3.359639 4.171059 3.765150 18 H 4.849058 6.209825 3.721724 4.812479 4.632132 19 H 4.818048 6.219673 4.195817 4.874148 4.231125 6 7 8 9 10 6 C 0.000000 7 C 1.487842 0.000000 8 C 2.502990 1.498133 0.000000 9 C 2.895964 2.503299 1.433332 0.000000 10 H 3.454263 3.947168 3.400558 2.153585 0.000000 11 H 2.191528 3.478835 3.806318 3.389170 2.474544 12 H 3.487193 2.221602 1.094928 2.189217 4.308193 13 H 3.972496 3.454704 2.189354 1.083834 2.520010 14 C 1.340457 2.489129 3.765682 4.223696 4.521880 15 H 2.137139 2.776568 4.228210 4.924888 5.493845 16 H 2.133682 3.487536 4.633169 4.873391 4.709191 17 C 2.500821 1.337600 2.476476 3.662227 5.239098 18 H 3.498486 2.135156 2.747075 4.024883 5.866577 19 H 2.792421 2.133152 3.483384 4.575702 5.915321 11 12 13 14 15 11 H 0.000000 12 H 4.891639 0.000000 13 H 4.305348 2.516017 0.000000 14 C 2.676271 4.663556 5.293592 0.000000 15 H 3.754868 4.961975 5.971203 1.079008 0.000000 16 H 2.497369 5.600007 5.931895 1.079208 1.798700 17 C 4.663898 2.706224 4.476298 2.980620 2.752354 18 H 5.602806 2.530126 4.643208 4.060424 3.780588 19 H 4.963732 3.785678 5.448459 2.755855 2.157171 16 17 18 19 16 H 0.000000 17 C 4.059289 0.000000 18 H 5.139391 1.080859 0.000000 19 H 3.781454 1.082072 1.804101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796187 0.9565066 0.8652697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8985196091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126117403585E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.009320419 0.009618486 0.014479616 2 8 0.000435445 -0.002293909 0.001741412 3 8 0.019138187 -0.015390785 0.014756004 4 6 -0.000558904 -0.004366826 0.000748823 5 6 -0.009855325 -0.000445454 -0.016374279 6 6 0.000208049 0.000622802 -0.000213422 7 6 0.000374412 0.001015956 -0.000834925 8 6 -0.018004164 0.009586500 -0.019424127 9 6 -0.003557226 0.002036957 0.002451570 10 1 0.001087476 0.000343142 0.000802433 11 1 -0.000321395 -0.000215456 -0.000416282 12 1 -0.000628434 0.000261921 -0.000493277 13 1 0.001387330 -0.000113753 0.000528749 14 6 0.000386565 0.000305019 0.000800120 15 1 0.000173422 -0.000001054 0.000274151 16 1 -0.000059506 0.000055798 -0.000069663 17 6 0.000351048 -0.000790216 0.000940387 18 1 -0.000126577 -0.000030542 -0.000115110 19 1 0.000249178 -0.000198586 0.000417819 ------------------------------------------------------------------- Cartesian Forces: Max 0.019424127 RMS 0.006529872 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006728 at pt 27 Maximum DWI gradient std dev = 0.005466014 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.326693 0.390177 -0.743201 2 8 0 -2.704582 0.479980 -0.343094 3 8 0 -0.527731 -0.889422 -1.088159 4 6 0 -0.520907 -0.397654 1.748470 5 6 0 -0.203345 0.822497 1.065334 6 6 0 1.103521 0.920247 0.375989 7 6 0 1.612245 -0.367712 -0.167829 8 6 0 0.639548 -1.503253 -0.028925 9 6 0 -0.088464 -1.582528 1.217158 10 1 0 -1.196392 -0.367124 2.604111 11 1 0 -0.591702 1.752956 1.486733 12 1 0 0.886281 -2.433001 -0.554960 13 1 0 -0.387578 -2.546723 1.610225 14 6 0 1.730887 2.091042 0.198156 15 1 0 2.660014 2.197102 -0.340301 16 1 0 1.364127 3.026842 0.591244 17 6 0 2.784202 -0.515899 -0.793898 18 1 0 3.131441 -1.455029 -1.200924 19 1 0 3.486062 0.294632 -0.940622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437612 0.000000 3 O 1.547485 2.677510 0.000000 4 C 2.734665 3.148542 2.878948 0.000000 5 C 2.172466 2.890878 2.770094 1.433977 0.000000 6 C 2.727544 3.900328 2.842467 2.501866 1.480759 7 C 3.089143 4.402760 2.387192 2.867654 2.496729 8 C 2.821590 3.900657 1.691540 2.393353 2.704992 9 C 3.044304 3.678641 2.447006 1.368658 2.412549 10 H 3.434382 3.417344 3.788503 1.090566 2.183844 11 H 2.714771 3.071318 3.690030 2.167635 1.092773 12 H 3.592078 4.628676 2.160178 3.380622 3.796170 13 H 3.878909 4.283094 3.169789 2.157635 3.417966 14 C 3.623242 4.749932 3.954634 3.696980 2.470315 15 H 4.395582 5.632708 4.499738 4.605864 3.473352 16 H 3.996655 4.890182 4.662257 4.076727 2.746064 17 C 4.209869 5.596583 3.345894 4.171494 3.764768 18 H 4.846572 6.208003 3.704345 4.812132 4.630750 19 H 4.817750 6.222175 4.187397 4.875067 4.232520 6 7 8 9 10 6 C 0.000000 7 C 1.487743 0.000000 8 C 2.500516 1.501628 0.000000 9 C 2.896942 2.507265 1.445341 0.000000 10 H 3.451297 3.946149 3.405047 2.151360 0.000000 11 H 2.191103 3.477383 3.796853 3.383987 2.471624 12 H 3.486852 2.223131 1.096367 2.194045 4.311044 13 H 3.970718 3.450922 2.197870 1.083349 2.528368 14 C 1.340139 2.488673 3.763182 4.224159 4.516654 15 H 2.136844 2.775940 4.227513 4.925994 5.487867 16 H 2.133540 3.487227 4.629404 4.873200 4.703924 17 C 2.501168 1.336938 2.481852 3.665276 5.235811 18 H 3.498722 2.134830 2.754167 4.028792 5.864467 19 H 2.793092 2.132393 3.488012 4.577880 5.910028 11 12 13 14 15 11 H 0.000000 12 H 4.886224 0.000000 13 H 4.306293 2.514692 0.000000 14 C 2.677527 4.663422 5.290624 0.000000 15 H 3.756192 4.962869 5.966260 1.079102 0.000000 16 H 2.499990 5.599286 5.930550 1.079237 1.798769 17 C 4.663229 2.708223 4.468136 2.981574 2.753462 18 H 5.601470 2.532675 4.634421 4.061231 3.781663 19 H 4.964566 3.787820 5.439229 2.757633 2.159197 16 17 18 19 16 H 0.000000 17 C 4.060326 0.000000 18 H 5.140276 1.080838 0.000000 19 H 3.783410 1.082173 1.804114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838886 0.9596584 0.8664915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1421020562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556956024565E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.011258679 0.012263860 0.017448088 2 8 0.000584336 -0.002932739 0.002177885 3 8 0.021761603 -0.018571693 0.016265810 4 6 -0.000745427 -0.004450061 0.001045115 5 6 -0.011900995 -0.000784364 -0.019333881 6 6 0.000222162 0.000671543 -0.000412741 7 6 0.000389929 0.001143049 -0.000930568 8 6 -0.020898858 0.011086574 -0.022143944 9 6 -0.003773299 0.002044401 0.002418503 10 1 0.001357098 0.000445038 0.000995912 11 1 -0.000437371 -0.000250823 -0.000568359 12 1 -0.000656765 0.000305814 -0.000508324 13 1 0.001721998 -0.000132785 0.000615067 14 6 0.000388854 0.000364575 0.001078297 15 1 0.000221748 -0.000012710 0.000369451 16 1 -0.000086214 0.000072196 -0.000100835 17 6 0.000445092 -0.000968480 0.001212773 18 1 -0.000164120 -0.000040062 -0.000139871 19 1 0.000311548 -0.000253334 0.000511625 ------------------------------------------------------------------- Cartesian Forces: Max 0.022143944 RMS 0.007615323 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009396 at pt 28 Maximum DWI gradient std dev = 0.004712135 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51592 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.322853 0.394420 -0.737299 2 8 0 -2.704146 0.477916 -0.341597 3 8 0 -0.513607 -0.901877 -1.077725 4 6 0 -0.521500 -0.401518 1.749350 5 6 0 -0.214048 0.821740 1.048062 6 6 0 1.103659 0.920821 0.375529 7 6 0 1.612548 -0.366715 -0.168652 8 6 0 0.621249 -1.493540 -0.048266 9 6 0 -0.091691 -1.580625 1.219222 10 1 0 -1.182061 -0.362250 2.615379 11 1 0 -0.596713 1.750430 1.480219 12 1 0 0.879785 -2.429969 -0.560145 13 1 0 -0.369188 -2.548760 1.617022 14 6 0 1.731199 2.091365 0.199195 15 1 0 2.662442 2.196903 -0.336027 16 1 0 1.363107 3.027611 0.590077 17 6 0 2.784593 -0.516798 -0.792748 18 1 0 3.129631 -1.455547 -1.202438 19 1 0 3.489537 0.291911 -0.935056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439278 0.000000 3 O 1.565616 2.691500 0.000000 4 C 2.731136 3.147921 2.871023 0.000000 5 C 2.144660 2.872273 2.753100 1.443153 0.000000 6 C 2.720927 3.899976 2.837204 2.505415 1.482724 7 C 3.085331 4.401950 2.373468 2.869512 2.495851 8 C 2.796192 3.876975 1.642483 2.393702 2.694471 9 C 3.040483 3.674053 2.432011 1.362374 2.411560 10 H 3.439887 3.430209 3.791708 1.089904 2.189832 11 H 2.698783 3.062609 3.685745 2.170015 1.093461 12 H 3.586108 4.620403 2.131783 3.378162 3.788986 13 H 3.887752 4.295228 3.161447 2.156701 3.421703 14 C 3.617164 4.750574 3.953375 3.700283 2.473157 15 H 4.392327 5.635176 4.498871 4.608478 3.475769 16 H 3.988734 4.889939 4.663099 4.081002 2.750097 17 C 4.207672 5.596360 3.332810 4.172025 3.764586 18 H 4.843898 6.205826 3.687179 4.811942 4.629360 19 H 4.817542 6.224829 4.179791 4.875992 4.234386 6 7 8 9 10 6 C 0.000000 7 C 1.487565 0.000000 8 C 2.498291 1.505623 0.000000 9 C 2.897915 2.510817 1.456844 0.000000 10 H 3.447857 3.944704 3.409803 2.150023 0.000000 11 H 2.190858 3.475905 3.787220 3.379215 2.468732 12 H 3.486173 2.224236 1.098072 2.198022 4.314004 13 H 3.968447 3.446336 2.206273 1.082836 2.537382 14 C 1.339803 2.488282 3.760953 4.224558 4.510572 15 H 2.136469 2.775325 4.227131 4.926841 5.480900 16 H 2.133520 3.487024 4.625866 4.873202 4.697966 17 C 2.501431 1.336304 2.487636 3.667801 5.231975 18 H 3.498809 2.134434 2.761437 4.031997 5.861887 19 H 2.793846 2.131725 3.493037 4.579575 5.904012 11 12 13 14 15 11 H 0.000000 12 H 4.880458 0.000000 13 H 4.307379 2.512788 0.000000 14 C 2.678886 4.663043 5.287023 0.000000 15 H 3.757683 4.963470 5.960411 1.079266 0.000000 16 H 2.502886 5.598374 5.928859 1.079276 1.798893 17 C 4.662610 2.709727 4.458946 2.982634 2.754575 18 H 5.600051 2.534530 4.624522 4.062115 3.782767 19 H 4.965710 3.789458 5.428837 2.759768 2.161462 16 17 18 19 16 H 0.000000 17 C 4.061485 0.000000 18 H 5.141247 1.080809 0.000000 19 H 3.785736 1.082224 1.804061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880447 0.9628182 0.8676596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3845071743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103237005441E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.012761567 0.014329665 0.019483268 2 8 0.000856992 -0.003579240 0.002492676 3 8 0.021847075 -0.020142781 0.015911246 4 6 -0.000840466 -0.003947727 0.001183392 5 6 -0.013268927 -0.001204237 -0.021021571 6 6 0.000090675 0.000672549 -0.000724507 7 6 0.000264532 0.001181921 -0.001011547 8 6 -0.021686075 0.011411765 -0.022550386 9 6 -0.003515480 0.001860781 0.002017742 10 1 0.001567592 0.000531620 0.001110790 11 1 -0.000566526 -0.000267777 -0.000739188 12 1 -0.000619621 0.000322973 -0.000475772 13 1 0.001959929 -0.000120526 0.000646164 14 6 0.000329213 0.000395923 0.001392233 15 1 0.000269192 -0.000029458 0.000479823 16 1 -0.000116777 0.000085626 -0.000131046 17 6 0.000502394 -0.001142478 0.001495384 18 1 -0.000200499 -0.000051736 -0.000155862 19 1 0.000365210 -0.000306862 0.000597159 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550386 RMS 0.008046088 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004273283 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81910 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.318636 0.399189 -0.730951 2 8 0 -2.703500 0.475453 -0.339949 3 8 0 -0.500354 -0.914691 -1.068175 4 6 0 -0.522118 -0.404712 1.750253 5 6 0 -0.225533 0.820612 1.030013 6 6 0 1.103617 0.921378 0.374763 7 6 0 1.612690 -0.365731 -0.169532 8 6 0 0.603343 -1.484140 -0.066837 9 6 0 -0.094483 -1.578951 1.220809 10 1 0 -1.166102 -0.356637 2.627324 11 1 0 -0.603017 1.747833 1.472003 12 1 0 0.874014 -2.426938 -0.564724 13 1 0 -0.349129 -2.550579 1.623889 14 6 0 1.731430 2.091694 0.200510 15 1 0 2.665349 2.196519 -0.330621 16 1 0 1.361760 3.028505 0.588646 17 6 0 2.785012 -0.517835 -0.791364 18 1 0 3.127488 -1.456186 -1.204036 19 1 0 3.493458 0.288682 -0.928731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441023 0.000000 3 O 1.584168 2.704934 0.000000 4 C 2.727099 3.146754 2.864277 0.000000 5 C 2.115058 2.852411 2.736640 1.451939 0.000000 6 C 2.713411 3.899206 2.833010 2.508686 1.485311 7 C 3.081066 4.400697 2.360905 2.871324 2.495072 8 C 2.771638 3.853545 1.595335 2.394503 2.683654 9 C 3.036602 3.669265 2.417729 1.357210 2.410701 10 H 3.445656 3.443933 3.796229 1.089165 2.195902 11 H 2.680290 3.051908 3.681314 2.171962 1.094343 12 H 3.580830 4.612267 2.104576 3.376048 3.781372 13 H 3.896966 4.307736 3.153760 2.156533 3.425331 14 C 3.610415 4.751098 3.953323 3.703002 2.476576 15 H 4.388941 5.637969 4.499477 4.610465 3.478742 16 H 3.979845 4.889448 4.664903 4.084766 2.754831 17 C 4.205296 5.595906 3.320805 4.172496 3.764604 18 H 4.840893 6.203087 3.670546 4.811761 4.627908 19 H 4.817425 6.227667 4.173498 4.876741 4.236806 6 7 8 9 10 6 C 0.000000 7 C 1.487300 0.000000 8 C 2.496358 1.510022 0.000000 9 C 2.898772 2.513840 1.467645 0.000000 10 H 3.443687 3.942609 3.414777 2.149582 0.000000 11 H 2.190791 3.474355 3.777430 3.374788 2.465892 12 H 3.485194 2.224948 1.100010 2.201181 4.317104 13 H 3.965510 3.440735 2.214284 1.082303 2.547097 14 C 1.339459 2.487964 3.759074 4.224760 4.503270 15 H 2.136014 2.774737 4.227138 4.927249 5.472482 16 H 2.133628 3.486923 4.622642 4.873287 4.691000 17 C 2.501654 1.335721 2.493665 3.669646 5.227305 18 H 3.498781 2.133988 2.768629 4.034357 5.858604 19 H 2.794771 2.131180 3.498360 4.580600 5.896903 11 12 13 14 15 11 H 0.000000 12 H 4.874278 0.000000 13 H 4.308581 2.510258 0.000000 14 C 2.680406 4.662486 5.282559 0.000000 15 H 3.759387 4.963874 5.953329 1.079488 0.000000 16 H 2.506151 5.597322 5.926639 1.079315 1.799053 17 C 4.662062 2.710711 4.448409 2.983871 2.755780 18 H 5.598534 2.535591 4.613212 4.063149 3.784003 19 H 4.967269 3.790591 5.416895 2.762387 2.164104 16 17 18 19 16 H 0.000000 17 C 4.062831 0.000000 18 H 5.142368 1.080782 0.000000 19 H 3.788562 1.082236 1.803965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921698 0.9660564 0.8687973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6285888533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151027592728E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.013721538 0.015713408 0.020421773 2 8 0.001248206 -0.004220522 0.002681311 3 8 0.019199242 -0.019874050 0.013616520 4 6 -0.000796450 -0.003038800 0.001092408 5 6 -0.013848301 -0.001634861 -0.021395546 6 6 -0.000218666 0.000637743 -0.001123781 7 6 0.000016817 0.001141310 -0.001071638 8 6 -0.020086461 0.010414120 -0.020563905 9 6 -0.002857615 0.001600550 0.001426920 10 1 0.001697656 0.000595052 0.001127799 11 1 -0.000692621 -0.000264346 -0.000905210 12 1 -0.000519996 0.000301942 -0.000399861 13 1 0.002071208 -0.000074294 0.000629427 14 6 0.000210579 0.000388155 0.001732631 15 1 0.000311641 -0.000048726 0.000601496 16 1 -0.000150031 0.000093191 -0.000154952 17 6 0.000519839 -0.001309998 0.001775564 18 1 -0.000229879 -0.000065795 -0.000157935 19 1 0.000403294 -0.000354082 0.000666980 ------------------------------------------------------------------- Cartesian Forces: Max 0.021395546 RMS 0.007795143 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= -0.0014236211 Current lowest Hessian eigenvalue = 0.0001625751 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004578185 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.313836 0.404721 -0.723947 2 8 0 -2.702501 0.472343 -0.338066 3 8 0 -0.488657 -0.927797 -1.059981 4 6 0 -0.522679 -0.407196 1.751034 5 6 0 -0.238147 0.819019 1.010677 6 6 0 1.103209 0.921940 0.373532 7 6 0 1.612575 -0.364740 -0.170529 8 6 0 0.586405 -1.475426 -0.084185 9 6 0 -0.096734 -1.577396 1.221947 10 1 0 -1.147970 -0.350008 2.640010 11 1 0 -0.611128 1.745141 1.461422 12 1 0 0.869139 -2.424094 -0.568631 13 1 0 -0.326970 -2.552006 1.631037 14 6 0 1.731542 2.092018 0.202260 15 1 0 2.668960 2.195894 -0.323413 16 1 0 1.359916 3.029535 0.586903 17 6 0 2.785468 -0.519107 -0.789610 18 1 0 3.124910 -1.457046 -1.205682 19 1 0 3.498015 0.284727 -0.921246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442867 0.000000 3 O 1.602949 2.717104 0.000000 4 C 2.722255 3.144766 2.859019 0.000000 5 C 2.082708 2.830606 2.720616 1.460374 0.000000 6 C 2.704456 3.897683 2.830288 2.511499 1.488550 7 C 3.076073 4.398711 2.350178 2.872894 2.494335 8 C 2.748666 3.830817 1.551720 2.395665 2.672655 9 C 3.032594 3.664026 2.404741 1.353044 2.409863 10 H 3.451570 3.458579 3.802430 1.088365 2.202074 11 H 2.658263 3.038423 3.676557 2.173535 1.095439 12 H 3.576548 4.604250 2.079409 3.374297 3.773338 13 H 3.906672 4.320555 3.147344 2.157060 3.428782 14 C 3.602661 4.751425 3.954975 3.704900 2.480673 15 H 4.385362 5.641226 4.502280 4.611504 3.482363 16 H 3.969499 4.888561 4.667968 4.087846 2.760393 17 C 4.202626 5.595057 3.310593 4.172677 3.764819 18 H 4.837428 6.199517 3.655024 4.811367 4.626324 19 H 4.817389 6.230706 4.169295 4.877071 4.239894 6 7 8 9 10 6 C 0.000000 7 C 1.486945 0.000000 8 C 2.494785 1.514629 0.000000 9 C 2.899371 2.516200 1.477518 0.000000 10 H 3.438398 3.939538 3.419921 2.149995 0.000000 11 H 2.190916 3.472711 3.767630 3.370638 2.463112 12 H 3.484022 2.225336 1.102088 2.203629 4.320410 13 H 3.961696 3.433891 2.221546 1.081771 2.557511 14 C 1.339111 2.487727 3.757665 4.224566 4.494186 15 H 2.135479 2.774197 4.227630 4.926959 5.461909 16 H 2.133865 3.486924 4.619886 4.873286 4.682526 17 C 2.501902 1.335203 2.499609 3.670617 5.221382 18 H 3.498681 2.133502 2.775266 4.035698 5.854262 19 H 2.795995 2.130790 3.503752 4.580721 5.888176 11 12 13 14 15 11 H 0.000000 12 H 4.867733 0.000000 13 H 4.309871 2.507105 0.000000 14 C 2.682148 4.661897 5.276916 0.000000 15 H 3.761355 4.964250 5.944580 1.079757 0.000000 16 H 2.509874 5.596265 5.923630 1.079348 1.799230 17 C 4.661634 2.711112 4.436156 2.985388 2.757198 18 H 5.596912 2.535650 4.600151 4.064435 3.785533 19 H 4.969404 3.791179 5.402936 2.765681 2.167325 16 17 18 19 16 H 0.000000 17 C 4.064461 0.000000 18 H 5.143731 1.080771 0.000000 19 H 3.792090 1.082220 1.803853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963120 0.9694446 0.8699212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8737939189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195063589215E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.013989637 0.016382571 0.020081785 2 8 0.001717540 -0.004836318 0.002759377 3 8 0.014114467 -0.017843826 0.009654620 4 6 -0.000593236 -0.001923036 0.000752182 5 6 -0.013539984 -0.001967303 -0.020447485 6 6 -0.000702579 0.000579187 -0.001578605 7 6 -0.000306433 0.001026440 -0.001101514 8 6 -0.016253236 0.008177885 -0.016531280 9 6 -0.001893973 0.001346735 0.000859977 10 1 0.001725205 0.000628175 0.001033729 11 1 -0.000791086 -0.000239057 -0.001030799 12 1 -0.000367877 0.000237113 -0.000288504 13 1 0.002031801 0.000004317 0.000580434 14 6 0.000036739 0.000331650 0.002087671 15 1 0.000342657 -0.000067480 0.000727068 16 1 -0.000184111 0.000091858 -0.000166231 17 6 0.000501671 -0.001458516 0.002037677 18 1 -0.000244386 -0.000082165 -0.000138547 19 1 0.000417183 -0.000388227 0.000708445 ------------------------------------------------------------------- Cartesian Forces: Max 0.020447485 RMS 0.006960779 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009800 at pt 29 Maximum DWI gradient std dev = 0.005448480 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42516 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.308223 0.411372 -0.716113 2 8 0 -2.700936 0.468187 -0.335814 3 8 0 -0.479676 -0.941032 -1.053950 4 6 0 -0.523033 -0.408852 1.751460 5 6 0 -0.252192 0.816890 0.989593 6 6 0 1.102132 0.922531 0.371570 7 6 0 1.612067 -0.363746 -0.171722 8 6 0 0.571429 -1.468049 -0.099543 9 6 0 -0.098193 -1.575831 1.222736 10 1 0 -1.127164 -0.341997 2.653279 11 1 0 -0.621617 1.742384 1.447779 12 1 0 0.865545 -2.421802 -0.571646 13 1 0 -0.302421 -2.552726 1.638841 14 6 0 1.731456 2.092310 0.204715 15 1 0 2.673581 2.194946 -0.313368 16 1 0 1.357291 3.030689 0.584843 17 6 0 2.785973 -0.520750 -0.787274 18 1 0 3.121830 -1.458294 -1.207182 19 1 0 3.503392 0.279773 -0.912152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444820 0.000000 3 O 1.621610 2.726832 0.000000 4 C 2.716286 3.141524 2.855770 0.000000 5 C 2.046725 2.806180 2.705201 1.468414 0.000000 6 C 2.693354 3.894888 2.829681 2.513531 1.492417 7 C 3.070059 4.395569 2.342429 2.873903 2.493595 8 C 2.728640 3.809621 1.514419 2.397073 2.661864 9 C 3.028578 3.658054 2.394118 1.349770 2.408981 10 H 3.457333 3.473879 3.810726 1.087529 2.208267 11 H 2.631625 3.021316 3.671446 2.174800 1.096789 12 H 3.573935 4.596459 2.057892 3.372972 3.765094 13 H 3.917055 4.333365 3.143263 2.158135 3.431961 14 C 3.593484 4.751426 3.959104 3.705530 2.485475 15 H 4.381565 5.645143 4.508420 4.611033 3.486674 16 H 3.957054 4.887047 4.672756 4.089872 2.766796 17 C 4.199566 5.593566 3.303364 4.172195 3.765234 18 H 4.833443 6.194773 3.641687 4.810397 4.624534 19 H 4.817404 6.233887 4.168369 4.876590 4.243765 6 7 8 9 10 6 C 0.000000 7 C 1.486509 0.000000 8 C 2.493686 1.519086 0.000000 9 C 2.899497 2.517669 1.486080 0.000000 10 H 3.431470 3.935033 3.425090 2.151181 0.000000 11 H 2.191277 3.471010 3.758250 3.366774 2.460376 12 H 3.482843 2.225496 1.104097 2.205508 4.323958 13 H 3.956786 3.425644 2.227581 1.081284 2.568386 14 C 1.338757 2.487602 3.756912 4.223653 4.482524 15 H 2.134861 2.773767 4.228747 4.925557 5.448187 16 H 2.134225 3.487045 4.617857 4.872922 4.671825 17 C 2.502259 1.334770 2.504906 3.670389 5.213636 18 H 3.498566 2.132979 2.780558 4.035699 5.848352 19 H 2.797700 2.130601 3.508791 4.579566 5.877154 11 12 13 14 15 11 H 0.000000 12 H 4.861088 0.000000 13 H 4.311189 2.503505 0.000000 14 C 2.684140 4.661518 5.269699 0.000000 15 H 3.763613 4.964884 5.933642 1.080067 0.000000 16 H 2.514053 5.595439 5.919465 1.079376 1.799408 17 C 4.661427 2.710820 4.421893 2.987328 2.759026 18 H 5.595226 2.534379 4.585098 4.066126 3.787611 19 H 4.972344 3.791133 5.386541 2.769916 2.171409 16 17 18 19 16 H 0.000000 17 C 4.066516 0.000000 18 H 5.145476 1.080793 0.000000 19 H 3.796614 1.082183 1.803748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004457 0.9730442 0.8710393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1140614560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232409468875E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.013372967 0.016266595 0.018209415 2 8 0.002183945 -0.005389225 0.002747738 3 8 0.007641795 -0.014523301 0.004906523 4 6 -0.000241450 -0.000787433 0.000204157 5 6 -0.012229415 -0.002056841 -0.018132056 6 6 -0.001296949 0.000505540 -0.002042520 7 6 -0.000650569 0.000830959 -0.001103688 8 6 -0.011062783 0.005178144 -0.011398153 9 6 -0.000724925 0.001140850 0.000496022 10 1 0.001624240 0.000622278 0.000824767 11 1 -0.000826546 -0.000190221 -0.001065990 12 1 -0.000193844 0.000139991 -0.000161506 13 1 0.001827692 0.000105803 0.000517295 14 6 -0.000181728 0.000224038 0.002434839 15 1 0.000351787 -0.000081657 0.000841790 16 1 -0.000214953 0.000078644 -0.000156369 17 6 0.000457625 -0.001563573 0.002260556 18 1 -0.000233961 -0.000100229 -0.000088265 19 1 0.000397072 -0.000400362 0.000705447 ------------------------------------------------------------------- Cartesian Forces: Max 0.018209415 RMS 0.005784943 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006712167 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72773 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.301699 0.419484 -0.707616 2 8 0 -2.698544 0.462423 -0.333017 3 8 0 -0.474952 -0.954021 -1.050994 4 6 0 -0.522920 -0.409443 1.751171 5 6 0 -0.267449 0.814342 0.967030 6 6 0 1.099979 0.923162 0.368499 7 6 0 1.610960 -0.362818 -0.173230 8 6 0 0.559654 -1.462871 -0.111967 9 6 0 -0.098350 -1.574117 1.223376 10 1 0 -1.103938 -0.332373 2.666261 11 1 0 -0.634609 1.739769 1.431017 12 1 0 0.863636 -2.420562 -0.573509 13 1 0 -0.275987 -2.552215 1.647760 14 6 0 1.731031 2.092506 0.208265 15 1 0 2.679472 2.193626 -0.299186 16 1 0 1.353521 3.031868 0.582688 17 6 0 2.786541 -0.522926 -0.784060 18 1 0 3.118384 -1.460187 -1.207954 19 1 0 3.509589 0.273618 -0.901168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446839 0.000000 3 O 1.639493 2.732429 0.000000 4 C 2.709106 3.136452 2.854995 0.000000 5 C 2.007493 2.779244 2.691206 1.475734 0.000000 6 C 2.679510 3.890139 2.831817 2.514243 1.496643 7 C 3.062866 4.390715 2.339021 2.873837 2.492853 8 C 2.713428 3.790973 1.486980 2.398533 2.652175 9 C 3.025099 3.651145 2.387279 1.347328 2.408120 10 H 3.462290 3.488573 3.821002 1.086698 2.214059 11 H 2.600368 3.000543 3.666385 2.175795 1.098410 12 H 3.573867 4.588961 2.042193 3.372133 3.757289 13 H 3.928216 4.345147 3.142782 2.159431 3.434701 14 C 3.582638 4.750926 3.966538 3.704133 2.490652 15 H 4.377684 5.649891 4.519214 4.608172 3.491429 16 H 3.942034 4.884649 4.679695 4.090110 2.773569 17 C 4.196151 5.591110 3.300672 4.170469 3.765827 18 H 4.829144 6.188585 3.632203 4.808282 4.622542 19 H 4.817389 6.236935 4.172064 4.874690 4.248360 6 7 8 9 10 6 C 0.000000 7 C 1.486040 0.000000 8 C 2.493181 1.522864 0.000000 9 C 2.898829 2.517835 1.492811 0.000000 10 H 3.422474 3.928653 3.429886 2.152918 0.000000 11 H 2.191937 3.469446 3.750196 3.363410 2.457615 12 H 3.481915 2.225540 1.105712 2.206962 4.327586 13 H 3.950701 3.416143 2.231951 1.080894 2.578866 14 C 1.338382 2.487684 3.757044 4.221517 4.467531 15 H 2.134170 2.773624 4.230680 4.922436 5.430354 16 H 2.134666 3.487345 4.616866 4.871705 4.658165 17 C 2.502809 1.334443 2.508831 3.668432 5.203543 18 H 3.498501 2.132416 2.783575 4.033822 5.840335 19 H 2.800033 2.130666 3.512884 4.576575 5.863311 11 12 13 14 15 11 H 0.000000 12 H 4.855020 0.000000 13 H 4.312391 2.500022 0.000000 14 C 2.686224 4.661688 5.260580 0.000000 15 H 3.765996 4.966210 5.920164 1.080404 0.000000 16 H 2.518302 5.595156 5.913684 1.079401 1.799583 17 C 4.661611 2.709782 4.405773 2.989866 2.761561 18 H 5.593642 2.531546 4.568301 4.068421 3.790626 19 H 4.976250 3.790387 5.367769 2.775332 2.176673 16 17 18 19 16 H 0.000000 17 C 4.069165 0.000000 18 H 5.147785 1.080862 0.000000 19 H 3.802420 1.082125 1.803673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043944 0.9768569 0.8721551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3370232234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262026960989E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.011720289 0.015218286 0.014622747 2 8 0.002520908 -0.005812437 0.002654004 3 8 0.001725265 -0.010842175 0.000975424 4 6 0.000203595 0.000172689 -0.000406956 5 6 -0.009889993 -0.001748443 -0.014495767 6 6 -0.001818941 0.000421381 -0.002420388 7 6 -0.000965049 0.000554779 -0.001113135 8 6 -0.006255105 0.002375456 -0.006767141 9 6 0.000481918 0.001006314 0.000396444 10 1 0.001379111 0.000567679 0.000533342 11 1 -0.000757315 -0.000119392 -0.000956811 12 1 -0.000059108 0.000045046 -0.000060186 13 1 0.001484685 0.000202690 0.000452115 14 6 -0.000404555 0.000087084 0.002721389 15 1 0.000324107 -0.000084529 0.000916113 16 1 -0.000233261 0.000052232 -0.000114385 17 6 0.000395662 -0.001596805 0.002416587 18 1 -0.000189797 -0.000118587 -0.000001925 19 1 0.000337585 -0.000381267 0.000648530 ------------------------------------------------------------------- Cartesian Forces: Max 0.015218286 RMS 0.004570725 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473372 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02983 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.294546 0.429112 -0.699362 2 8 0 -2.695123 0.454395 -0.329527 3 8 0 -0.475398 -0.966397 -1.051122 4 6 0 -0.521970 -0.408729 1.749837 5 6 0 -0.282617 0.811953 0.944738 6 6 0 1.096482 0.923814 0.363984 7 6 0 1.608979 -0.362120 -0.175287 8 6 0 0.551324 -1.460264 -0.121360 9 6 0 -0.096535 -1.572076 1.224142 10 1 0 -1.080030 -0.321459 2.677300 11 1 0 -0.648831 1.737803 1.412896 12 1 0 0.863048 -2.420635 -0.574484 13 1 0 -0.249164 -2.549924 1.658031 14 6 0 1.730126 2.092551 0.213341 15 1 0 2.686529 2.192104 -0.279980 16 1 0 1.348383 3.032810 0.581247 17 6 0 2.787168 -0.525787 -0.779632 18 1 0 3.115144 -1.463054 -1.206808 19 1 0 3.516216 0.266350 -0.888399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448803 0.000000 3 O 1.655954 2.732494 0.000000 4 C 2.701375 3.129110 2.856314 0.000000 5 C 1.968155 2.751688 2.680140 1.481735 0.000000 6 C 2.663166 3.882986 2.836587 2.513095 1.500567 7 C 3.054695 4.383581 2.340270 2.872146 2.492196 8 C 2.703898 3.774741 1.470551 2.399805 2.644805 9 C 3.023218 3.643230 2.384787 1.345632 2.407548 10 H 3.465720 3.500212 3.831795 1.085926 2.218617 11 H 2.567343 2.978336 3.662534 2.176516 1.100219 12 H 3.576571 4.581089 2.033083 3.371722 3.751027 13 H 3.940150 4.354197 3.146148 2.160456 3.436877 14 C 3.570532 4.749852 3.977482 3.699886 2.495197 15 H 4.374126 5.655463 4.535258 4.602060 3.495794 16 H 3.924828 4.881360 4.688759 4.087544 2.779297 17 C 4.192692 5.587384 3.303358 4.166810 3.766507 18 H 4.825263 6.181054 3.628070 4.804368 4.620561 19 H 4.817225 6.239265 4.180804 4.870623 4.253140 6 7 8 9 10 6 C 0.000000 7 C 1.485629 0.000000 8 C 2.493307 1.525602 0.000000 9 C 2.897003 2.516182 1.497530 0.000000 10 H 3.411648 3.920418 3.433758 2.154756 0.000000 11 H 2.192923 3.468387 3.744588 3.360945 2.454630 12 H 3.481458 2.225590 1.106709 2.208145 4.330842 13 H 3.943625 3.405912 2.234809 1.080622 2.587529 14 C 1.337963 2.488196 3.758203 4.217570 4.449215 15 H 2.133424 2.774191 4.233680 4.916998 5.408370 16 H 2.135070 3.487952 4.616998 4.868888 4.641309 17 C 2.503521 1.334222 2.511088 3.664092 5.191084 18 H 3.498503 2.131812 2.784129 4.029427 5.830010 19 H 2.802826 2.130975 3.515697 4.571061 5.846812 11 12 13 14 15 11 H 0.000000 12 H 4.850573 0.000000 13 H 4.313285 2.497569 0.000000 14 C 2.687790 4.662761 5.249504 0.000000 15 H 3.767870 4.968820 5.904321 1.080732 0.000000 16 H 2.521417 5.595652 5.905806 1.079431 1.799759 17 C 4.662307 2.708278 4.388467 2.993163 2.765269 18 H 5.592480 2.527594 4.550512 4.071538 3.795116 19 H 4.980838 3.789159 5.347316 2.781898 2.183366 16 17 18 19 16 H 0.000000 17 C 4.072556 0.000000 18 H 5.150862 1.080980 0.000000 19 H 3.809549 1.082045 1.803630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078353 0.9807967 0.8732917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5333792316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284523854176E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.009141224 0.013159089 0.009681840 2 8 0.002605960 -0.006019633 0.002446005 3 8 -0.001953247 -0.007674524 -0.000858342 4 6 0.000638535 0.000789600 -0.000826489 5 6 -0.006845293 -0.001021002 -0.010019259 6 6 -0.001979491 0.000335310 -0.002551018 7 6 -0.001205457 0.000257039 -0.001189812 8 6 -0.003324693 0.000642431 -0.003889055 9 6 0.001446944 0.000954773 0.000428745 10 1 0.001025892 0.000462227 0.000252186 11 1 -0.000570968 -0.000040010 -0.000699865 12 1 -0.000018010 -0.000013038 -0.000026206 13 1 0.001096967 0.000257203 0.000378093 14 6 -0.000536251 -0.000020253 0.002859211 15 1 0.000250253 -0.000067113 0.000906607 16 1 -0.000224374 0.000016877 -0.000032134 17 6 0.000317662 -0.001553051 0.002478447 18 1 -0.000115827 -0.000135110 0.000107517 19 1 0.000250175 -0.000330815 0.000553531 ------------------------------------------------------------------- Cartesian Forces: Max 0.013159089 RMS 0.003449682 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003185 at pt 33 Maximum DWI gradient std dev = 0.007825473 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33185 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.287378 0.439991 -0.692841 2 8 0 -2.690602 0.443261 -0.325281 3 8 0 -0.480711 -0.978111 -1.052936 4 6 0 -0.519757 -0.406621 1.747512 5 6 0 -0.295725 0.810740 0.925307 6 6 0 1.091918 0.924466 0.357975 7 6 0 1.605776 -0.361792 -0.178393 8 6 0 0.544880 -1.459560 -0.129105 9 6 0 -0.092246 -1.569421 1.225174 10 1 0 -1.057684 -0.310210 2.685160 11 1 0 -0.661612 1.737164 1.396729 12 1 0 0.862096 -2.421713 -0.575813 13 1 0 -0.222958 -2.545620 1.669368 14 6 0 1.728804 2.092500 0.220374 15 1 0 2.694148 2.191042 -0.255994 16 1 0 1.342135 3.033111 0.582323 17 6 0 2.787855 -0.529549 -0.773568 18 1 0 3.113042 -1.467345 -1.202065 19 1 0 3.522754 0.258172 -0.873805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450569 0.000000 3 O 1.670746 2.726427 0.000000 4 C 2.694683 3.119510 2.858432 0.000000 5 C 1.933710 2.726619 2.673509 1.485995 0.000000 6 C 2.645748 3.873739 2.843173 2.510000 1.503446 7 C 3.045957 4.373620 2.344803 2.868626 2.491725 8 C 2.698752 3.758665 1.461880 2.400797 2.640580 9 C 3.024047 3.634041 2.385443 1.344511 2.407591 10 H 3.467917 3.506693 3.840879 1.085285 2.221305 11 H 2.537823 2.959105 3.661461 2.176920 1.101986 12 H 3.580960 4.570832 2.028487 3.371640 3.747354 13 H 3.953087 4.359049 3.151898 2.160906 3.438616 14 C 3.558384 4.748566 3.991481 3.692395 2.497709 15 H 4.371449 5.661721 4.556137 4.592503 3.498578 16 H 3.907001 4.877913 4.699653 4.081184 2.781933 17 C 4.189756 5.582188 3.311009 4.160680 3.767097 18 H 4.822959 6.172638 3.629965 4.798164 4.618991 19 H 4.816968 6.240268 4.193831 4.863656 4.257102 6 7 8 9 10 6 C 0.000000 7 C 1.485329 0.000000 8 C 2.494008 1.527423 0.000000 9 C 2.893744 2.512299 1.500690 0.000000 10 H 3.400147 3.911089 3.436467 2.156210 0.000000 11 H 2.194163 3.468094 3.742036 3.359630 2.451258 12 H 3.481622 2.225820 1.107209 2.209236 4.333352 13 H 3.935753 3.395231 2.236875 1.080444 2.593388 14 C 1.337483 2.489518 3.760443 4.211355 4.428623 15 H 2.132678 2.776246 4.238201 4.909067 5.383577 16 H 2.135257 3.489063 4.617990 4.863539 4.621564 17 C 2.504147 1.334049 2.512208 3.656677 5.176783 18 H 3.498490 2.131197 2.783300 4.021913 5.817597 19 H 2.805387 2.131375 3.517515 4.562241 5.828354 11 12 13 14 15 11 H 0.000000 12 H 4.848593 0.000000 13 H 4.313814 2.496704 0.000000 14 C 2.687780 4.665105 5.236517 0.000000 15 H 3.768106 4.973551 5.886638 1.080985 0.000000 16 H 2.521456 5.597036 5.895204 1.079476 1.799943 17 C 4.663368 2.707017 4.370066 2.997440 2.770971 18 H 5.592014 2.523840 4.531744 4.075775 3.801884 19 H 4.985144 3.788098 5.325349 2.789309 2.191864 16 17 18 19 16 H 0.000000 17 C 4.076897 0.000000 18 H 5.155022 1.081119 0.000000 19 H 3.817813 1.081956 1.803615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104427 0.9847258 0.8744910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7051749728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300938595950E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.006100839 0.010270736 0.004571033 2 8 0.002395840 -0.005922697 0.002056528 3 8 -0.003457822 -0.005130970 -0.000940971 4 6 0.000963614 0.001029168 -0.000855235 5 6 -0.003812588 -0.000144424 -0.005698087 6 6 -0.001609426 0.000279840 -0.002291811 7 6 -0.001312001 0.000049519 -0.001336572 8 6 -0.002102097 -0.000002129 -0.002519216 9 6 0.001911321 0.000949276 0.000392314 10 1 0.000663850 0.000323454 0.000072147 11 1 -0.000325443 0.000023619 -0.000390008 12 1 -0.000053999 -0.000028830 -0.000051057 13 1 0.000761381 0.000259740 0.000278372 14 6 -0.000456366 -0.000043923 0.002768470 15 1 0.000144870 -0.000026719 0.000780424 16 1 -0.000175924 -0.000016747 0.000084559 17 6 0.000237498 -0.001456965 0.002418896 18 1 -0.000035866 -0.000145801 0.000205626 19 1 0.000162320 -0.000266146 0.000454589 ------------------------------------------------------------------- Cartesian Forces: Max 0.010270736 RMS 0.002452891 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002016 at pt 33 Maximum DWI gradient std dev = 0.009030974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63359 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.281118 0.451321 -0.689533 2 8 0 -2.685248 0.428255 -0.320548 3 8 0 -0.490278 -0.988666 -1.054749 4 6 0 -0.515863 -0.403193 1.744882 5 6 0 -0.304870 0.811613 0.911007 6 6 0 1.087389 0.925211 0.351082 7 6 0 1.601142 -0.361742 -0.183198 8 6 0 0.538501 -1.459554 -0.136637 9 6 0 -0.085600 -1.565842 1.226258 10 1 0 -1.038321 -0.299995 2.690009 11 1 0 -0.670129 1.738377 1.385456 12 1 0 0.858691 -2.422995 -0.579073 13 1 0 -0.197889 -2.539553 1.680524 14 6 0 1.727704 2.092589 0.229575 15 1 0 2.701295 2.191610 -0.229791 16 1 0 1.336230 3.032347 0.588803 17 6 0 2.788687 -0.534498 -0.765503 18 1 0 3.112926 -1.473548 -1.192280 19 1 0 3.529010 0.249108 -0.856941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451986 0.000000 3 O 1.682964 2.713780 0.000000 4 C 2.691131 3.108622 2.860309 0.000000 5 C 1.909084 2.707377 2.671999 1.488495 0.000000 6 C 2.630071 3.864044 2.851021 2.505545 1.504928 7 C 3.037246 4.360745 2.350888 2.863725 2.491371 8 C 2.695950 3.740347 1.457070 2.401603 2.639514 9 C 3.027947 3.623147 2.387444 1.343819 2.408268 10 H 3.470552 3.508015 3.846794 1.084839 2.222266 11 H 2.517022 2.947469 3.663838 2.176995 1.103362 12 H 3.585062 4.555871 2.025657 3.371908 3.746585 13 H 3.966847 4.358798 3.157920 2.160852 3.440045 14 C 3.548454 4.748345 4.007875 3.682211 2.497320 15 H 4.370306 5.668553 4.580486 4.580659 3.498977 16 H 3.891831 4.876525 4.712318 4.070589 2.780051 17 C 4.188188 5.575737 3.322882 4.152027 3.767333 18 H 4.823431 6.164056 3.638283 4.789644 4.618128 19 H 4.817286 6.239936 4.210213 4.853450 4.259189 6 7 8 9 10 6 C 0.000000 7 C 1.485141 0.000000 8 C 2.495246 1.528583 0.000000 9 C 2.889149 2.506297 1.502758 0.000000 10 H 3.389742 3.902037 3.438149 2.156991 0.000000 11 H 2.195459 3.468407 3.742234 3.359298 2.447934 12 H 3.482524 2.226368 1.107470 2.210343 4.335051 13 H 3.927333 3.384204 2.238469 1.080314 2.596344 14 C 1.336988 2.492015 3.763779 4.203042 4.407844 15 H 2.132105 2.780668 4.244685 4.899521 5.358922 16 H 2.135054 3.490845 4.619503 4.855027 4.599789 17 C 2.504382 1.333862 2.512875 3.645862 5.161545 18 H 3.498401 2.130692 2.782488 4.011036 5.803640 19 H 2.806768 2.131606 3.518737 4.549634 5.808862 11 12 13 14 15 11 H 0.000000 12 H 4.849090 0.000000 13 H 4.314019 2.497143 0.000000 14 C 2.685355 4.669003 5.222059 0.000000 15 H 3.765759 4.981141 5.868430 1.081065 0.000000 16 H 2.516842 5.599350 5.881449 1.079557 1.800093 17 C 4.664332 2.706670 4.350050 3.002907 2.779620 18 H 5.592199 2.521715 4.511193 4.081402 3.811720 19 H 4.987889 3.787869 5.301428 2.797077 2.202667 16 17 18 19 16 H 0.000000 17 C 4.082421 0.000000 18 H 5.160620 1.081242 0.000000 19 H 3.826862 1.081886 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120086 0.9882891 0.8756837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8497553920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312554825985E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.003308116 0.007089813 0.000945311 2 8 0.001921730 -0.005444325 0.001481437 3 8 -0.003667619 -0.003048803 -0.000448964 4 6 0.001126584 0.000995827 -0.000564756 5 6 -0.001604259 0.000449667 -0.002671827 6 6 -0.000894940 0.000297670 -0.001699466 7 6 -0.001192070 0.000005078 -0.001423707 8 6 -0.001619284 -0.000009740 -0.001821819 9 6 0.001811058 0.000917552 0.000232708 10 1 0.000398029 0.000196798 0.000012823 11 1 -0.000126615 0.000052088 -0.000166445 12 1 -0.000099923 -0.000015998 -0.000084203 13 1 0.000504277 0.000222211 0.000165391 14 6 -0.000132501 -0.000005932 0.002446625 15 1 0.000061255 0.000017357 0.000558975 16 1 -0.000091974 -0.000036314 0.000198532 17 6 0.000182302 -0.001326910 0.002213648 18 1 0.000014867 -0.000143319 0.000253006 19 1 0.000100968 -0.000212720 0.000372732 ------------------------------------------------------------------- Cartesian Forces: Max 0.007089813 RMS 0.001698044 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 33 Maximum DWI gradient std dev = 0.009983315 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93478 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.276798 0.461636 -0.689468 2 8 0 -2.680025 0.409757 -0.316138 3 8 0 -0.502870 -0.996833 -1.055793 4 6 0 -0.510186 -0.398715 1.742881 5 6 0 -0.309565 0.814461 0.901857 6 6 0 1.084368 0.926354 0.344529 7 6 0 1.595625 -0.361522 -0.189691 8 6 0 0.531526 -1.458967 -0.144389 9 6 0 -0.077849 -1.561319 1.226879 10 1 0 -1.021367 -0.291423 2.693412 11 1 0 -0.673777 1.741275 1.378841 12 1 0 0.852203 -2.423394 -0.584786 13 1 0 -0.175409 -2.532545 1.689507 14 6 0 1.728193 2.093014 0.240445 15 1 0 2.707514 2.194189 -0.205836 16 1 0 1.333539 3.030499 0.602528 17 6 0 2.789855 -0.540697 -0.755688 18 1 0 3.114533 -1.481720 -1.177979 19 1 0 3.535468 0.238881 -0.837775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452968 0.000000 3 O 1.691239 2.695476 0.000000 4 C 2.691509 3.098611 2.861883 0.000000 5 C 1.895347 2.695622 2.674050 1.489753 0.000000 6 C 2.619201 3.856684 2.859873 2.500759 1.505385 7 C 3.029551 4.346499 2.357421 2.858437 2.490816 8 C 2.693670 3.719636 1.454029 2.402308 2.640178 9 C 3.033514 3.610730 2.389535 1.343437 2.409079 10 H 3.475086 3.507164 3.850063 1.084586 2.222456 11 H 2.505796 2.944644 3.667954 2.176889 1.104151 12 H 3.587060 4.536029 2.023152 3.372456 3.747468 13 H 3.979660 4.353488 3.162643 2.160592 3.441052 14 C 3.543459 4.751371 4.025547 3.671017 2.494920 15 H 4.371543 5.676438 4.605607 4.568834 3.497629 16 H 3.883577 4.880669 4.726714 4.056999 2.774927 17 C 4.188880 5.569215 3.337688 4.141651 3.767003 18 H 4.826910 6.156083 3.651800 4.779425 4.617641 19 H 4.819701 6.239685 4.228794 4.840830 4.259331 6 7 8 9 10 6 C 0.000000 7 C 1.485060 0.000000 8 C 2.496884 1.529295 0.000000 9 C 2.884061 2.499340 1.504057 0.000000 10 H 3.381472 3.894336 3.439150 2.157217 0.000000 11 H 2.196581 3.468751 3.743599 3.359368 2.445564 12 H 3.484012 2.227127 1.107657 2.211402 4.336144 13 H 3.919182 3.373616 2.239531 1.080196 2.597326 14 C 1.336577 2.495463 3.767847 4.193923 4.388925 15 H 2.131880 2.787153 4.252558 4.890272 5.337459 16 H 2.134496 3.493152 4.621300 4.844236 4.577395 17 C 2.504277 1.333656 2.513355 3.632625 5.146245 18 H 3.498346 2.130407 2.782220 3.997621 5.788795 19 H 2.806842 2.131546 3.519537 4.534267 5.789236 11 12 13 14 15 11 H 0.000000 12 H 4.850661 0.000000 13 H 4.313981 2.498060 0.000000 14 C 2.681254 4.674003 5.207617 0.000000 15 H 3.761577 4.990778 5.851973 1.080959 0.000000 16 H 2.508800 5.602352 5.865655 1.079692 1.800187 17 C 4.664799 2.707074 4.328882 3.009292 2.790828 18 H 5.592523 2.521263 4.488922 4.088103 3.824008 19 H 4.988819 3.788354 5.276227 2.804748 2.215420 16 17 18 19 16 H 0.000000 17 C 4.088893 0.000000 18 H 5.167423 1.081328 0.000000 19 H 3.836157 1.081860 1.803716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129206 0.9909192 0.8765988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9575288610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320875421486E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 0.001268118 0.004360027 -0.000449997 2 8 0.001287553 -0.004632040 0.000885974 3 8 -0.003142420 -0.001541778 -0.000153678 4 6 0.001121650 0.000871154 -0.000259270 5 6 -0.000499256 0.000614872 -0.001256136 6 6 -0.000274405 0.000363480 -0.001094230 7 6 -0.000854784 0.000073548 -0.001300433 8 6 -0.001279733 0.000187266 -0.001361432 9 6 0.001361809 0.000824734 0.000031033 10 1 0.000262250 0.000123343 0.000014027 11 1 -0.000029606 0.000054202 -0.000075061 12 1 -0.000110296 0.000006286 -0.000091237 13 1 0.000316077 0.000164235 0.000075674 14 6 0.000285972 0.000009900 0.002006983 15 1 0.000045575 0.000032445 0.000345542 16 1 -0.000001575 -0.000043754 0.000247395 17 6 0.000151917 -0.001160655 0.001889937 18 1 0.000020959 -0.000125341 0.000239677 19 1 0.000070197 -0.000181922 0.000305232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632040 RMS 0.001191100 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010278306 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23640 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.275034 0.469958 -0.690897 2 8 0 -2.676215 0.388897 -0.312637 3 8 0 -0.516390 -1.002052 -1.056581 4 6 0 -0.502993 -0.393298 1.741657 5 6 0 -0.311214 0.818547 0.895368 6 6 0 1.083342 0.928229 0.338850 7 6 0 1.590275 -0.360704 -0.196957 8 6 0 0.524282 -1.457060 -0.152339 9 6 0 -0.070512 -1.556003 1.226550 10 1 0 -1.004501 -0.283357 2.696861 11 1 0 -0.674382 1.745408 1.373901 12 1 0 0.843937 -2.422285 -0.592161 13 1 0 -0.156707 -2.525249 1.695299 14 6 0 1.731625 2.093533 0.252319 15 1 0 2.714437 2.197091 -0.185303 16 1 0 1.336360 3.028058 0.621793 17 6 0 2.791544 -0.547989 -0.744687 18 1 0 3.116510 -1.491542 -1.161215 19 1 0 3.543016 0.226935 -0.816789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453603 0.000000 3 O 1.695901 2.674517 0.000000 4 C 2.694174 3.091092 2.863721 0.000000 5 C 1.888570 2.690187 2.677085 1.490488 0.000000 6 C 2.613872 3.853516 2.869209 2.496149 1.505500 7 C 3.023900 4.333385 2.363962 2.853253 2.489873 8 C 2.690907 3.698167 1.451787 2.402936 2.640858 9 C 3.038419 3.597419 2.391309 1.343226 2.409586 10 H 3.481031 3.507654 3.852675 1.084441 2.222660 11 H 2.500189 2.948197 3.671613 2.176852 1.104516 12 H 3.586761 4.513574 2.020702 3.373086 3.748347 13 H 3.989467 4.344189 3.165809 2.160388 3.441618 14 C 3.544805 4.759623 4.043443 3.660051 2.492447 15 H 4.376585 5.687259 4.629459 4.557977 3.496112 16 H 3.884123 4.892759 4.742511 4.042647 2.769708 17 C 4.192394 5.564245 3.353488 4.130353 3.766206 18 H 4.832632 6.149130 3.667221 4.767977 4.616853 19 H 4.825818 6.241734 4.248139 4.827062 4.258706 6 7 8 9 10 6 C 0.000000 7 C 1.485065 0.000000 8 C 2.498683 1.529813 0.000000 9 C 2.879374 2.492654 1.504960 0.000000 10 H 3.374499 3.887547 3.439869 2.157262 0.000000 11 H 2.197432 3.468714 3.744597 3.359417 2.444399 12 H 3.485690 2.227851 1.107827 2.212322 4.336981 13 H 3.912057 3.364199 2.240210 1.080090 2.597684 14 C 1.336297 2.499021 3.772020 4.185204 4.371702 15 H 2.131952 2.793957 4.260362 4.882109 5.318834 16 H 2.133860 3.495502 4.623315 4.833077 4.555327 17 C 2.504242 1.333466 2.513516 3.618457 5.130716 18 H 3.498465 2.130254 2.781846 3.982799 5.772971 19 H 2.806655 2.131364 3.519956 4.517930 5.769406 11 12 13 14 15 11 H 0.000000 12 H 4.851840 0.000000 13 H 4.313907 2.498872 0.000000 14 C 2.677313 4.679075 5.194337 0.000000 15 H 3.757557 5.000294 5.837862 1.080814 0.000000 16 H 2.500789 5.605569 5.849862 1.079854 1.800280 17 C 4.664840 2.707290 4.307584 3.015806 2.802556 18 H 5.592452 2.520851 4.465666 4.094966 3.836676 19 H 4.989122 3.788648 5.251006 2.812173 2.228639 16 17 18 19 16 H 0.000000 17 C 4.095479 0.000000 18 H 5.174441 1.081383 0.000000 19 H 3.845145 1.081858 1.803802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141876 0.9922744 0.8769164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0272779962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000497 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326934923814E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000080343 0.002412800 -0.000487525 2 8 0.000655292 -0.003667001 0.000472192 3 8 -0.002236086 -0.000617576 -0.000146916 4 6 0.000979834 0.000757655 -0.000117760 5 6 -0.000087769 0.000577831 -0.000746174 6 6 0.000064493 0.000405133 -0.000693520 7 6 -0.000459625 0.000133335 -0.001003123 8 6 -0.000924851 0.000317232 -0.001007992 9 6 0.000867351 0.000703303 -0.000130258 10 1 0.000199052 0.000091323 0.000013085 11 1 0.000002150 0.000051014 -0.000051818 12 1 -0.000089517 0.000021103 -0.000076274 13 1 0.000184911 0.000113070 0.000021865 14 6 0.000614781 -0.000046619 0.001563384 15 1 0.000063746 0.000012778 0.000218734 16 1 0.000064571 -0.000048818 0.000217116 17 6 0.000125781 -0.000954902 0.001519716 18 1 0.000007041 -0.000100605 0.000194558 19 1 0.000049186 -0.000161057 0.000240711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667001 RMS 0.000833000 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012481095 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53846 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.276291 0.476008 -0.692221 2 8 0 -2.674838 0.366667 -0.309700 3 8 0 -0.528522 -1.004301 -1.058133 4 6 0 -0.494889 -0.386774 1.740571 5 6 0 -0.311276 0.823609 0.889366 6 6 0 1.083989 0.930841 0.333763 7 6 0 1.585969 -0.359319 -0.203904 8 6 0 0.517481 -1.453881 -0.160342 9 6 0 -0.064470 -1.549901 1.225003 10 1 0 -0.986759 -0.274495 2.700374 11 1 0 -0.673408 1.750804 1.368402 12 1 0 0.835555 -2.419839 -0.600088 13 1 0 -0.142248 -2.517661 1.698080 14 6 0 1.738767 2.093494 0.264793 15 1 0 2.724472 2.197753 -0.165871 16 1 0 1.345356 3.025436 0.643006 17 6 0 2.793903 -0.556105 -0.732949 18 1 0 3.118112 -1.502600 -1.143464 19 1 0 3.551923 0.213281 -0.794937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454033 0.000000 3 O 1.698342 2.654502 0.000000 4 C 2.696936 3.086011 2.866220 0.000000 5 C 1.885073 2.689420 2.679777 1.491071 0.000000 6 C 2.613511 3.855012 2.877906 2.491601 1.505642 7 C 3.021384 4.323508 2.369975 2.848106 2.488795 8 C 2.687933 3.677989 1.449922 2.403556 2.641152 9 C 3.041145 3.583653 2.392851 1.343106 2.409796 10 H 3.486659 3.510163 3.856031 1.084327 2.223030 11 H 2.496946 2.955940 3.674189 2.177067 1.104674 12 H 3.585291 4.491302 2.018479 3.373739 3.748820 13 H 3.995203 4.331806 3.167993 2.160287 3.441900 14 C 3.552846 4.774084 4.060427 3.649503 2.491059 15 H 4.387204 5.703167 4.650941 4.547372 3.495363 16 H 3.893000 4.913111 4.758579 4.029185 2.766435 17 C 4.199214 5.562173 3.368254 4.118632 3.765323 18 H 4.840381 6.143907 3.681511 4.755682 4.615664 19 H 4.836449 6.247523 4.266358 4.813062 4.258367 6 7 8 9 10 6 C 0.000000 7 C 1.485121 0.000000 8 C 2.500394 1.530238 0.000000 9 C 2.875299 2.486605 1.505679 0.000000 10 H 3.367741 3.880845 3.440551 2.157313 0.000000 11 H 2.198013 3.468364 3.745034 3.359467 2.444213 12 H 3.487241 2.228412 1.107981 2.213096 4.337785 13 H 3.906045 3.355997 2.240671 1.080006 2.597997 14 C 1.336134 2.501863 3.775731 4.177079 4.355218 15 H 2.132108 2.799331 4.266763 4.874180 5.301001 16 H 2.133371 3.497388 4.625475 4.822866 4.534431 17 C 2.504533 1.333311 2.513160 3.604372 5.114725 18 H 3.498785 2.130101 2.780681 3.967456 5.756154 19 H 2.807055 2.131236 3.519940 4.501918 5.749328 11 12 13 14 15 11 H 0.000000 12 H 4.852440 0.000000 13 H 4.314002 2.499449 0.000000 14 C 2.674692 4.683373 5.182209 0.000000 15 H 3.754909 5.007864 5.824734 1.080720 0.000000 16 H 2.495254 5.608582 5.835416 1.079969 1.800362 17 C 4.664734 2.706710 4.287025 3.021452 2.812496 18 H 5.591935 2.519256 4.442373 4.100936 3.847500 19 H 4.989734 3.788132 5.226862 2.818824 2.240208 16 17 18 19 16 H 0.000000 17 C 4.101094 0.000000 18 H 5.180468 1.081429 0.000000 19 H 3.852900 1.081847 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167533 0.9922151 0.8763936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0615032132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331308589705E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000891252 0.001163361 -0.000196399 2 8 0.000187787 -0.002728559 0.000322755 3 8 -0.001295690 -0.000077917 -0.000257061 4 6 0.000738386 0.000652214 -0.000108308 5 6 0.000032743 0.000500376 -0.000556526 6 6 0.000208180 0.000388537 -0.000461769 7 6 -0.000131347 0.000127115 -0.000673535 8 6 -0.000582987 0.000328885 -0.000708921 9 6 0.000476498 0.000585149 -0.000208300 10 1 0.000149338 0.000073508 -0.000000983 11 1 0.000011112 0.000047198 -0.000047123 12 1 -0.000060702 0.000023757 -0.000054595 13 1 0.000098098 0.000077583 -0.000002943 14 6 0.000759967 -0.000157956 0.001161127 15 1 0.000075164 -0.000019395 0.000156978 16 1 0.000092966 -0.000048330 0.000154145 17 6 0.000106238 -0.000726220 0.001157765 18 1 -0.000002194 -0.000074097 0.000146449 19 1 0.000027696 -0.000135210 0.000177241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728559 RMS 0.000585663 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017195183 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84032 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.280768 0.479756 -0.692903 2 8 0 -2.676118 0.344126 -0.305908 3 8 0 -0.537247 -1.003424 -1.061243 4 6 0 -0.487147 -0.379096 1.738800 5 6 0 -0.310623 0.829567 0.882729 6 6 0 1.085901 0.933741 0.329011 7 6 0 1.583361 -0.357830 -0.209666 8 6 0 0.511852 -1.449891 -0.167939 9 6 0 -0.060258 -1.543047 1.222316 10 1 0 -0.969917 -0.264357 2.702796 11 1 0 -0.671437 1.757590 1.361291 12 1 0 0.828046 -2.416670 -0.607531 13 1 0 -0.132368 -2.509615 1.698589 14 6 0 1.749424 2.092226 0.277331 15 1 0 2.738545 2.194510 -0.145845 16 1 0 1.359663 3.022663 0.663069 17 6 0 2.797104 -0.564509 -0.721040 18 1 0 3.119750 -1.514111 -1.125670 19 1 0 3.561674 0.199013 -0.773727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454360 0.000000 3 O 1.699506 2.638407 0.000000 4 C 2.698266 3.081473 2.869240 0.000000 5 C 1.883126 2.691483 2.681462 1.491605 0.000000 6 C 2.617543 3.860513 2.884445 2.487072 1.505900 7 C 3.022962 4.318005 2.374648 2.843234 2.488054 8 C 2.685630 3.660695 1.448424 2.404216 2.641267 9 C 3.041289 3.569259 2.394442 1.343046 2.409834 10 H 3.490143 3.511932 3.860234 1.084214 2.223507 11 H 2.494766 2.965836 3.675578 2.177592 1.104734 12 H 3.583807 4.471257 2.016716 3.374420 3.749066 13 H 3.996798 4.316539 3.170049 2.160231 3.442025 14 C 3.566998 4.793897 4.074763 3.639447 2.490905 15 H 4.403921 5.724344 4.668570 4.536565 3.495491 16 H 3.908568 4.939737 4.772933 4.017445 2.765461 17 C 4.209551 5.563642 3.380278 4.107493 3.764769 18 H 4.850500 6.141428 3.693044 4.743749 4.614536 19 H 4.851246 6.256994 4.281317 4.799995 4.258653 6 7 8 9 10 6 C 0.000000 7 C 1.485192 0.000000 8 C 2.501638 1.530513 0.000000 9 C 2.871612 2.481290 1.506252 0.000000 10 H 3.361054 3.874326 3.441257 2.157394 0.000000 11 H 2.198310 3.468000 3.745217 3.359622 2.444790 12 H 3.488389 2.228816 1.108099 2.213740 4.338593 13 H 3.900849 3.348932 2.240973 1.079949 2.598289 14 C 1.336047 2.503501 3.778418 4.169311 4.339491 15 H 2.132195 2.802313 4.270867 4.865644 5.283320 16 H 2.133104 3.498491 4.627428 4.814004 4.515742 17 C 2.505110 1.333189 2.512410 3.591475 5.099333 18 H 3.499230 2.129915 2.778940 3.953015 5.739723 19 H 2.808079 2.131188 3.519557 4.487467 5.730292 11 12 13 14 15 11 H 0.000000 12 H 4.852748 0.000000 13 H 4.314326 2.499844 0.000000 14 C 2.673484 4.686370 5.170885 0.000000 15 H 3.753709 5.012598 5.811443 1.080694 0.000000 16 H 2.492647 5.611006 5.822762 1.080010 1.800415 17 C 4.664657 2.705657 4.268472 3.025329 2.818947 18 H 5.591252 2.516940 4.420830 4.105103 3.854768 19 H 4.990661 3.787102 5.205282 2.823691 2.248063 16 17 18 19 16 H 0.000000 17 C 4.104850 0.000000 18 H 5.184574 1.081467 0.000000 19 H 3.858269 1.081807 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211819 0.9907766 0.8749935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0676470985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334449267996E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001216123 0.000449689 -0.000024020 2 8 -0.000032292 -0.001945041 0.000383959 3 8 -0.000577440 0.000216279 -0.000349887 4 6 0.000455060 0.000539751 -0.000147626 5 6 0.000053387 0.000412359 -0.000464326 6 6 0.000255120 0.000328545 -0.000315657 7 6 0.000074729 0.000077112 -0.000403173 8 6 -0.000319417 0.000277583 -0.000463664 9 6 0.000204318 0.000473083 -0.000211560 10 1 0.000096607 0.000059005 -0.000015554 11 1 0.000012959 0.000041106 -0.000045736 12 1 -0.000038340 0.000019585 -0.000035133 13 1 0.000043633 0.000053783 -0.000009756 14 6 0.000721038 -0.000254784 0.000818423 15 1 0.000065073 -0.000042273 0.000120064 16 1 0.000090115 -0.000041930 0.000097820 17 6 0.000101913 -0.000512344 0.000838257 18 1 -0.000002754 -0.000049201 0.000105570 19 1 0.000012415 -0.000102308 0.000121998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945041 RMS 0.000429402 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022957059 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14200 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.287786 0.481504 -0.693217 2 8 0 -2.679041 0.322212 -0.299355 3 8 0 -0.541687 -0.999588 -1.066184 4 6 0 -0.481351 -0.370575 1.735773 5 6 0 -0.309705 0.836127 0.875089 6 6 0 1.088721 0.936359 0.324611 7 6 0 1.582664 -0.356744 -0.213788 8 6 0 0.507689 -1.445609 -0.174626 9 6 0 -0.058365 -1.535703 1.218780 10 1 0 -0.956954 -0.253180 2.702878 11 1 0 -0.668814 1.765538 1.352284 12 1 0 0.821665 -2.413405 -0.613742 13 1 0 -0.127414 -2.501218 1.697568 14 6 0 1.762231 2.089617 0.289146 15 1 0 2.755375 2.187662 -0.125576 16 1 0 1.376935 3.019684 0.680189 17 6 0 2.801171 -0.572576 -0.709584 18 1 0 3.122074 -1.525111 -1.108724 19 1 0 3.571528 0.185533 -0.754405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454679 0.000000 3 O 1.699823 2.627444 0.000000 4 C 2.697474 3.074336 2.872326 0.000000 5 C 1.882016 2.693916 2.681829 1.492102 0.000000 6 C 2.625005 3.868144 2.887980 2.482857 1.506209 7 C 3.028530 4.316299 2.377540 2.839214 2.487901 8 C 2.684480 3.646368 1.447412 2.404895 2.641279 9 C 3.039133 3.553101 2.396264 1.343027 2.409745 10 H 3.490368 3.508570 3.864634 1.084100 2.224035 11 H 2.493179 2.975250 3.675740 2.178345 1.104753 12 H 3.582820 4.453918 2.015518 3.375088 3.749143 13 H 3.994864 4.297704 3.172513 2.160178 3.442030 14 C 3.585201 4.816113 4.085112 3.630281 2.491482 15 H 4.424968 5.748302 4.681231 4.526101 3.496096 16 H 3.928020 4.968581 4.783876 4.007660 2.765983 17 C 4.222668 5.567913 3.388835 4.098234 3.764728 18 H 4.862717 6.141711 3.701504 4.733791 4.613899 19 H 4.868704 6.268602 4.291883 4.789162 4.259401 6 7 8 9 10 6 C 0.000000 7 C 1.485250 0.000000 8 C 2.502120 1.530598 0.000000 9 C 2.868175 2.476927 1.506689 0.000000 10 H 3.354987 3.868762 3.441961 2.157516 0.000000 11 H 2.198313 3.467826 3.745274 3.359860 2.445884 12 H 3.488946 2.229111 1.108166 2.214261 4.339358 13 H 3.896271 3.343114 2.241155 1.079919 2.598549 14 C 1.335994 2.503971 3.779787 4.161939 4.325363 15 H 2.132174 2.803040 4.272605 4.856734 5.266806 16 H 2.133014 3.498826 4.628730 4.806424 4.499994 17 C 2.505779 1.333100 2.511658 3.580942 5.086297 18 H 3.499686 2.129736 2.777385 3.941139 5.725782 19 H 2.809332 2.131177 3.519074 4.475738 5.714230 11 12 13 14 15 11 H 0.000000 12 H 4.852870 0.000000 13 H 4.314804 2.500123 0.000000 14 C 2.673064 4.687972 5.160444 0.000000 15 H 3.753309 5.014714 5.798269 1.080714 0.000000 16 H 2.491924 5.612578 5.811926 1.079996 1.800448 17 C 4.664641 2.704863 4.253311 3.027232 2.821715 18 H 5.590685 2.515145 4.403093 4.107246 3.858203 19 H 4.991499 3.786293 5.187772 2.826321 2.251678 16 17 18 19 16 H 0.000000 17 C 4.106610 0.000000 18 H 5.186605 1.081487 0.000000 19 H 3.860920 1.081753 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274119 0.9883849 0.8729984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0627281492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336733689678E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001163648 0.000099976 0.000014289 2 8 -0.000043962 -0.001362268 0.000498649 3 8 -0.000158672 0.000330103 -0.000377403 4 6 0.000211870 0.000422754 -0.000177297 5 6 0.000048385 0.000325338 -0.000390164 6 6 0.000248701 0.000256284 -0.000212869 7 6 0.000154275 0.000027361 -0.000215716 8 6 -0.000159744 0.000212165 -0.000291696 9 6 0.000026230 0.000364806 -0.000185389 10 1 0.000049206 0.000045744 -0.000020492 11 1 0.000012246 0.000032720 -0.000042582 12 1 -0.000024240 0.000014447 -0.000020962 13 1 0.000010419 0.000037070 -0.000009960 14 6 0.000572776 -0.000277942 0.000542467 15 1 0.000040181 -0.000048146 0.000091098 16 1 0.000071531 -0.000032606 0.000057834 17 6 0.000098803 -0.000346629 0.000585874 18 1 -0.000000399 -0.000030718 0.000073573 19 1 0.000006044 -0.000070462 0.000080745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362268 RMS 0.000325887 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027828905 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44388 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.296005 0.481856 -0.693520 2 8 0 -2.681993 0.301265 -0.289044 3 8 0 -0.542398 -0.993536 -1.072777 4 6 0 -0.478309 -0.361732 1.731438 5 6 0 -0.308661 0.842941 0.866727 6 6 0 1.092096 0.938486 0.320657 7 6 0 1.583466 -0.356245 -0.216278 8 6 0 0.504698 -1.441386 -0.180328 9 6 0 -0.059082 -1.528276 1.214558 10 1 0 -0.949406 -0.241604 2.700299 11 1 0 -0.665822 1.774155 1.341877 12 1 0 0.816249 -2.410372 -0.618597 13 1 0 -0.127570 -2.492868 1.695265 14 6 0 1.775424 2.086258 0.299469 15 1 0 2.772741 2.178953 -0.106449 16 1 0 1.394493 3.016745 0.693669 17 6 0 2.805801 -0.580043 -0.698804 18 1 0 3.125108 -1.535164 -1.093023 19 1 0 3.580991 0.173410 -0.737143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455052 0.000000 3 O 1.699571 2.620804 0.000000 4 C 2.694567 3.062374 2.875222 0.000000 5 C 1.881383 2.694796 2.681223 1.492562 0.000000 6 C 2.634406 3.875762 2.888933 2.479322 1.506466 7 C 3.036697 4.316452 2.378872 2.836290 2.488190 8 C 2.684169 3.633683 1.446874 2.405578 2.641217 9 C 3.035025 3.533795 2.398216 1.343035 2.409553 10 H 3.487339 3.497533 3.868741 1.084000 2.224585 11 H 2.491989 2.982324 3.675037 2.179205 1.104759 12 H 3.582208 4.438386 2.014851 3.375717 3.749086 13 H 3.990053 4.274312 3.175238 2.160109 3.441931 14 C 3.604693 4.837470 4.091514 3.622499 2.492194 15 H 4.447413 5.771757 4.689203 4.516883 3.496718 16 H 3.948257 4.995728 4.791057 3.999807 2.766967 17 C 4.237036 5.573194 3.394300 4.091346 3.765056 18 H 4.875880 6.143393 3.707340 4.726429 4.613758 19 H 4.886935 6.280296 4.298460 4.781023 4.260289 6 7 8 9 10 6 C 0.000000 7 C 1.485285 0.000000 8 C 2.501962 1.530544 0.000000 9 C 2.865167 2.473643 1.507019 0.000000 10 H 3.350080 3.864583 3.442661 2.157691 0.000000 11 H 2.198069 3.467816 3.745255 3.360119 2.447246 12 H 3.489002 2.229331 1.108185 2.214667 4.340065 13 H 3.892470 3.338682 2.241256 1.079911 2.598788 14 C 1.335952 2.503730 3.780109 4.155437 4.313656 15 H 2.132076 2.802440 4.272743 4.848487 5.252743 16 H 2.133013 3.498682 4.629313 4.800148 4.487456 17 C 2.506395 1.333049 2.511136 3.573185 5.076419 18 H 3.500081 2.129598 2.776392 3.932434 5.715265 19 H 2.810495 2.131183 3.518691 4.467103 5.701995 11 12 13 14 15 11 H 0.000000 12 H 4.852860 0.000000 13 H 4.315332 2.500311 0.000000 14 C 2.672771 4.688554 5.151508 0.000000 15 H 3.753028 5.015183 5.786527 1.080741 0.000000 16 H 2.491807 5.613377 5.803077 1.079957 1.800458 17 C 4.664633 2.704598 4.242067 3.027770 2.822063 18 H 5.590302 2.514339 4.389950 4.107965 3.859036 19 H 4.992007 3.785998 5.174851 2.827299 2.252387 16 17 18 19 16 H 0.000000 17 C 4.107025 0.000000 18 H 5.187211 1.081490 0.000000 19 H 3.861677 1.081703 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348202 0.9857334 0.8708477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0656278275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338409718912E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000932017 -0.000039831 0.000020889 2 8 0.000042906 -0.000942903 0.000524982 3 8 0.000026836 0.000330460 -0.000342939 4 6 0.000060055 0.000307667 -0.000172378 5 6 0.000039851 0.000244344 -0.000305021 6 6 0.000207682 0.000186860 -0.000138591 7 6 0.000153569 -0.000002602 -0.000102121 8 6 -0.000081487 0.000153881 -0.000186666 9 6 -0.000072697 0.000263981 -0.000156202 10 1 0.000017878 0.000033145 -0.000018152 11 1 0.000010697 0.000023408 -0.000035644 12 1 -0.000015912 0.000010772 -0.000012300 13 1 -0.000007849 0.000024828 -0.000009608 14 6 0.000399483 -0.000232240 0.000327578 15 1 0.000016268 -0.000041265 0.000064627 16 1 0.000049905 -0.000022318 0.000031083 17 6 0.000081068 -0.000232364 0.000406573 18 1 0.000000614 -0.000019011 0.000050540 19 1 0.000003150 -0.000046810 0.000053349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942903 RMS 0.000244683 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032041858 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74619 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.304333 0.481510 -0.693811 2 8 0 -2.683918 0.281055 -0.275483 3 8 0 -0.540574 -0.985991 -1.080651 4 6 0 -0.477664 -0.353077 1.726185 5 6 0 -0.307461 0.849732 0.858265 6 6 0 1.095705 0.940229 0.317112 7 6 0 1.585127 -0.356254 -0.217414 8 6 0 0.502333 -1.437336 -0.185395 9 6 0 -0.062202 -1.521150 1.209653 10 1 0 -0.946522 -0.230357 2.695720 11 1 0 -0.662560 1.782923 1.331070 12 1 0 0.811423 -2.407565 -0.622611 13 1 0 -0.132325 -2.485030 1.691570 14 6 0 1.787775 2.082874 0.307644 15 1 0 2.788952 2.170039 -0.089953 16 1 0 1.410653 3.014258 0.703264 17 6 0 2.810668 -0.587110 -0.688283 18 1 0 3.128534 -1.544526 -1.078052 19 1 0 3.590018 0.162255 -0.720990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455485 0.000000 3 O 1.698979 2.616797 0.000000 4 C 2.690037 3.045711 2.877997 0.000000 5 C 1.881032 2.693757 2.680227 1.492984 0.000000 6 C 2.644347 3.882168 2.888161 2.476614 1.506622 7 C 3.045945 4.316744 2.379149 2.834200 2.488650 8 C 2.684120 3.621213 1.446670 2.406273 2.641150 9 C 3.029308 3.510978 2.400152 1.343059 2.409296 10 H 3.481910 3.479674 3.872564 1.083921 2.225136 11 H 2.491123 2.987056 3.673985 2.180091 1.104756 12 H 3.581654 4.423414 2.014590 3.376316 3.748984 13 H 3.982965 4.246311 3.177892 2.160019 3.441760 14 C 3.623315 4.856195 4.094692 3.616397 2.492757 15 H 4.468866 5.792667 4.693373 4.509462 3.497156 16 H 3.967088 5.019349 4.794959 3.993877 2.767872 17 C 4.251496 5.578046 3.397629 4.086264 3.765508 18 H 4.889047 6.145036 3.711378 4.721013 4.613877 19 H 4.904828 6.290856 4.302280 4.774962 4.261104 6 7 8 9 10 6 C 0.000000 7 C 1.485301 0.000000 8 C 2.501484 1.530426 0.000000 9 C 2.862824 2.471273 1.507276 0.000000 10 H 3.346451 3.861533 3.443370 2.157907 0.000000 11 H 2.197667 3.467849 3.745225 3.360367 2.448713 12 H 3.488785 2.229502 1.108169 2.214982 4.340729 13 H 3.889678 3.335498 2.241305 1.079920 2.598997 14 C 1.335922 2.503218 3.779858 4.150304 4.304686 15 H 2.131952 2.801357 4.272106 4.841790 5.241721 16 H 2.133050 3.498349 4.629412 4.795379 4.478133 17 C 2.506926 1.333028 2.510815 3.567628 5.069045 18 H 3.500412 2.129506 2.775835 3.926186 5.707406 19 H 2.811493 2.131204 3.518430 4.460935 5.692823 11 12 13 14 15 11 H 0.000000 12 H 4.852802 0.000000 13 H 4.315847 2.500419 0.000000 14 C 2.672361 4.688569 5.144685 0.000000 15 H 3.752613 5.014858 5.777314 1.080757 0.000000 16 H 2.491694 5.613661 5.796525 1.079913 1.800446 17 C 4.664564 2.704691 4.234030 3.027704 2.821407 18 H 5.590008 2.514213 4.380475 4.108019 3.858711 19 H 4.992187 3.786059 5.165695 2.827533 2.251912 16 17 18 19 16 H 0.000000 17 C 4.106859 0.000000 18 H 5.187169 1.081483 0.000000 19 H 3.861612 1.081667 1.803764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427296 0.9833395 0.8688456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0861417233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339604546985E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000675381 -0.000069075 0.000043943 2 8 0.000133594 -0.000619453 0.000425838 3 8 0.000076487 0.000275631 -0.000264438 4 6 -0.000003731 0.000197542 -0.000135356 5 6 0.000029691 0.000165762 -0.000208717 6 6 0.000149333 0.000123600 -0.000086779 7 6 0.000126404 -0.000017311 -0.000042898 8 6 -0.000046119 0.000106614 -0.000123438 9 6 -0.000100553 0.000172575 -0.000123965 10 1 0.000003532 0.000021135 -0.000013554 11 1 0.000008693 0.000014300 -0.000025599 12 1 -0.000011003 0.000008455 -0.000007912 13 1 -0.000013855 0.000016084 -0.000009525 14 6 0.000242912 -0.000158293 0.000161880 15 1 0.000000361 -0.000029156 0.000039858 16 1 0.000030867 -0.000013172 0.000012966 17 6 0.000049486 -0.000152490 0.000286473 18 1 -0.000000141 -0.000011099 0.000034995 19 1 -0.000000578 -0.000031650 0.000036226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675381 RMS 0.000172789 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038719621 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04888 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.312333 0.481175 -0.693754 2 8 0 -2.684635 0.261266 -0.259953 3 8 0 -0.537302 -0.977155 -1.089483 4 6 0 -0.478399 -0.345178 1.720522 5 6 0 -0.306031 0.856197 0.850382 6 6 0 1.099254 0.941710 0.313721 7 6 0 1.587222 -0.356708 -0.217452 8 6 0 0.500141 -1.433421 -0.190419 9 6 0 -0.067034 -1.514717 1.203940 10 1 0 -0.946306 -0.220288 2.690169 11 1 0 -0.658900 1.791276 1.321082 12 1 0 0.806702 -2.404772 -0.626829 13 1 0 -0.140378 -2.478207 1.686201 14 6 0 1.798512 2.079988 0.312701 15 1 0 2.802886 2.161934 -0.077894 16 1 0 1.424535 3.012632 0.708223 17 6 0 2.815845 -0.594291 -0.676801 18 1 0 3.132444 -1.553886 -1.062194 19 1 0 3.599105 0.151177 -0.703824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455938 0.000000 3 O 1.698234 2.613971 0.000000 4 C 2.684592 3.026141 2.880797 0.000000 5 C 1.880862 2.691569 2.679131 1.493371 0.000000 6 C 2.653837 3.887148 2.886060 2.474704 1.506699 7 C 3.055541 4.316533 2.378864 2.832431 2.489140 8 C 2.684043 3.608268 1.446645 2.406971 2.641123 9 C 3.022515 3.485532 2.402065 1.343093 2.409016 10 H 3.475192 3.457875 3.876326 1.083859 2.225666 11 H 2.490563 2.990686 3.672849 2.180956 1.104739 12 H 3.580988 4.408150 2.014568 3.376902 3.748899 13 H 3.974368 4.214911 3.180429 2.159919 3.441553 14 C 3.639576 4.871785 4.094908 3.612162 2.493164 15 H 4.487678 5.810212 4.694043 4.504080 3.497429 16 H 3.982996 5.039112 4.795722 3.990087 2.768624 17 C 4.266001 5.582205 3.400071 4.081820 3.765941 18 H 4.902373 6.146281 3.714888 4.716213 4.614061 19 H 4.922522 6.300359 4.304849 4.769681 4.261772 6 7 8 9 10 6 C 0.000000 7 C 1.485311 0.000000 8 C 2.500869 1.530290 0.000000 9 C 2.861250 2.469393 1.507492 0.000000 10 H 3.343959 3.858968 3.444080 2.158134 0.000000 11 H 2.197190 3.467851 3.745221 3.360598 2.450182 12 H 3.488433 2.229656 1.108131 2.215249 4.341369 13 H 3.887959 3.333055 2.241326 1.079939 2.599168 14 C 1.335904 2.502638 3.779278 4.146863 4.298563 15 H 2.131823 2.800156 4.271051 4.837075 5.233889 16 H 2.133109 3.497970 4.629196 4.792432 4.472221 17 C 2.507412 1.333027 2.510616 3.563055 5.062622 18 H 3.500715 2.129445 2.775522 3.920912 5.700431 19 H 2.812400 2.131239 3.518255 4.455933 5.684887 11 12 13 14 15 11 H 0.000000 12 H 4.852748 0.000000 13 H 4.316325 2.500492 0.000000 14 C 2.671902 4.688227 5.140325 0.000000 15 H 3.752130 5.014068 5.771112 1.080762 0.000000 16 H 2.491587 5.613586 5.792642 1.079871 1.800422 17 C 4.664367 2.704994 4.227549 3.027515 2.820573 18 H 5.589669 2.514483 4.372574 4.107890 3.858079 19 H 4.992071 3.786333 5.158450 2.827680 2.251421 16 17 18 19 16 H 0.000000 17 C 4.106571 0.000000 18 H 5.186947 1.081474 0.000000 19 H 3.861419 1.081642 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507566 0.9813911 0.8670640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1240999520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000349 0.000007 0.000234 Rot= 1.000000 0.000057 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340372253912E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000446189 -0.000050909 0.000076586 2 8 0.000186067 -0.000337444 0.000243891 3 8 0.000058227 0.000194774 -0.000159670 4 6 -0.000010663 0.000093754 -0.000081546 5 6 0.000016282 0.000088068 -0.000112203 6 6 0.000086669 0.000065451 -0.000052125 7 6 0.000105145 -0.000025596 -0.000020588 8 6 -0.000024884 0.000067507 -0.000082050 9 6 -0.000075349 0.000090214 -0.000085288 10 1 0.000000003 0.000009941 -0.000008124 11 1 0.000006055 0.000006043 -0.000014251 12 1 -0.000007435 0.000006888 -0.000006048 13 1 -0.000010985 0.000009682 -0.000008751 14 6 0.000111982 -0.000081842 0.000036690 15 1 -0.000007996 -0.000016097 0.000017826 16 1 0.000015308 -0.000006122 0.000000568 17 6 0.000007025 -0.000087831 0.000205047 18 1 -0.000002175 -0.000004181 0.000024612 19 1 -0.000007087 -0.000022301 0.000025425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446189 RMS 0.000106963 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056102743 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35150 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.319747 0.481793 -0.692594 2 8 0 -2.684505 0.242927 -0.243971 3 8 0 -0.533519 -0.966714 -1.098990 4 6 0 -0.479127 -0.339636 1.715012 5 6 0 -0.304229 0.861388 0.844327 6 6 0 1.102185 0.942883 0.309905 7 6 0 1.589677 -0.357759 -0.216293 8 6 0 0.497923 -1.429703 -0.196411 9 6 0 -0.072439 -1.510181 1.196900 10 1 0 -0.946270 -0.213718 2.684842 11 1 0 -0.654491 1.797767 1.314303 12 1 0 0.801716 -2.401619 -0.633368 13 1 0 -0.149753 -2.473896 1.678125 14 6 0 1.805770 2.078470 0.311383 15 1 0 2.811943 2.156265 -0.075394 16 1 0 1.433854 3.012804 0.704744 17 6 0 2.822218 -0.602374 -0.661296 18 1 0 3.138186 -1.564234 -1.041500 19 1 0 3.609550 0.139013 -0.680800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456325 0.000000 3 O 1.697494 2.611710 0.000000 4 C 2.679171 3.006774 2.883538 0.000000 5 C 1.880823 2.689349 2.677874 1.493700 0.000000 6 C 2.661459 3.890467 2.882199 2.473808 1.506735 7 C 3.065365 4.316274 2.378642 2.830233 2.489602 8 C 2.684016 3.595525 1.446679 2.407573 2.641152 9 C 3.015614 3.460114 2.403968 1.343135 2.408812 10 H 3.468471 3.436267 3.880045 1.083811 2.226109 11 H 2.490379 2.994445 3.671644 2.181699 1.104702 12 H 3.580248 4.393061 2.014599 3.377458 3.748855 13 H 3.965513 4.183366 3.182961 2.159842 3.441396 14 C 3.650507 4.882643 4.090790 3.610840 2.493474 15 H 4.500628 5.822389 4.689654 4.501802 3.497588 16 H 3.992604 5.053035 4.791719 3.989861 2.769298 17 C 4.281620 5.586832 3.403717 4.076119 3.766188 18 H 4.917432 6.148627 3.720451 4.709878 4.614132 19 H 4.941215 6.310051 4.308426 4.763014 4.262102 6 7 8 9 10 6 C 0.000000 7 C 1.485330 0.000000 8 C 2.500130 1.530159 0.000000 9 C 2.860774 2.467352 1.507682 0.000000 10 H 3.342786 3.855951 3.444696 2.158325 0.000000 11 H 2.196714 3.467753 3.745247 3.360817 2.451446 12 H 3.487942 2.229842 1.108080 2.215557 4.341990 13 H 3.887641 3.330537 2.241363 1.079954 2.599293 14 C 1.335886 2.502069 3.778306 4.146110 4.296645 15 H 2.131672 2.798947 4.269485 4.835413 5.230668 16 H 2.133185 3.497612 4.628598 4.792550 4.471714 17 C 2.507900 1.333049 2.510565 3.557534 5.054621 18 H 3.501033 2.129419 2.775476 3.914266 5.691423 19 H 2.813287 2.131299 3.518199 4.450017 5.675162 11 12 13 14 15 11 H 0.000000 12 H 4.852711 0.000000 13 H 4.316739 2.500703 0.000000 14 C 2.671615 4.687416 5.139659 0.000000 15 H 3.751792 5.012650 5.769304 1.080756 0.000000 16 H 2.491799 5.613031 5.793027 1.079831 1.800390 17 C 4.663815 2.705641 4.219964 3.027572 2.820191 18 H 5.589030 2.515329 4.362842 4.107909 3.857708 19 H 4.991388 3.786951 5.150163 2.828346 2.252110 16 17 18 19 16 H 0.000000 17 C 4.106475 0.000000 18 H 5.186848 1.081465 0.000000 19 H 3.861614 1.081632 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585677 0.9800193 0.8654355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1731222524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 0.000152 0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340754013809E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000240277 -0.000029138 0.000089491 2 8 0.000184214 -0.000087435 0.000053702 3 8 0.000016302 0.000100901 -0.000048452 4 6 0.000004213 0.000004766 -0.000029056 5 6 -0.000000039 0.000018435 -0.000030949 6 6 0.000028595 0.000006170 -0.000029066 7 6 0.000120388 -0.000035352 -0.000029552 8 6 -0.000001521 0.000035736 -0.000051095 9 6 -0.000027314 0.000024213 -0.000041309 10 1 0.000000576 0.000000655 -0.000002617 11 1 0.000002580 -0.000000198 -0.000003721 12 1 -0.000003375 0.000006107 -0.000004547 13 1 -0.000004103 0.000005063 -0.000006507 14 6 0.000016501 -0.000009924 -0.000040488 15 1 -0.000006670 -0.000003382 0.000000100 16 1 0.000003624 -0.000001620 -0.000006487 17 6 -0.000064872 -0.000021151 0.000145178 18 1 -0.000007336 0.000004372 0.000017506 19 1 -0.000021486 -0.000018217 0.000017869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240277 RMS 0.000056321 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.122921823 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29899 NET REACTION COORDINATE UP TO THIS POINT = 6.65049 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000726 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.350566 0.372570 -0.776918 2 8 0 -2.708178 0.491153 -0.349858 3 8 0 -0.614607 -0.827387 -1.164513 4 6 0 -0.519872 -0.368531 1.748456 5 6 0 -0.142822 0.825215 1.166315 6 6 0 1.104350 0.915494 0.378519 7 6 0 1.612644 -0.375280 -0.159796 8 6 0 0.750302 -1.560514 0.090547 9 6 0 -0.065883 -1.598833 1.202303 10 1 0 -1.263573 -0.387737 2.547988 11 1 0 -0.564902 1.767543 1.521084 12 1 0 0.951450 -2.455790 -0.499841 13 1 0 -0.475960 -2.534523 1.570696 14 6 0 1.727834 2.088837 0.193091 15 1 0 2.647017 2.196616 -0.362501 16 1 0 1.367544 3.023609 0.594778 17 6 0 2.782407 -0.510117 -0.800048 18 1 0 3.141008 -1.451410 -1.191917 19 1 0 3.465422 0.308989 -0.976111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428129 0.000000 3 O 1.460056 2.604852 0.000000 4 C 2.759855 3.151296 2.950409 0.000000 5 C 2.332314 2.998572 2.895934 1.380610 0.000000 6 C 2.767022 3.904609 2.893682 2.482648 1.477907 7 C 3.117809 4.410934 2.484855 2.861659 2.506276 8 C 2.983783 4.045291 1.993898 2.404751 2.765258 9 C 3.074761 3.709309 2.549126 1.420575 2.425536 10 H 3.411838 3.355122 3.794353 1.092114 2.153220 11 H 2.800720 3.118209 3.734778 2.148613 1.091785 12 H 3.657277 4.701048 2.354999 3.402393 3.839076 13 H 3.837631 4.222089 3.227213 2.173718 3.400345 14 C 3.655549 4.746114 3.979256 3.675595 2.458304 15 H 4.413565 5.620220 4.519514 4.589695 3.464277 16 H 4.037039 4.890520 4.674848 4.049682 2.727782 17 C 4.226244 5.599262 3.431209 4.173723 3.769172 18 H 4.865528 6.220578 3.807204 4.818761 4.639808 19 H 4.820525 6.207956 4.239514 4.874922 4.227990 6 7 8 9 10 6 C 0.000000 7 C 1.488034 0.000000 8 C 2.517716 1.486971 0.000000 9 C 2.893079 2.483918 1.379720 0.000000 10 H 3.465843 3.950301 3.386756 2.170733 0.000000 11 H 2.194958 3.486940 3.853850 3.418059 2.487550 12 H 3.487184 2.209373 1.091118 2.160240 4.297957 13 H 3.977598 3.466872 2.154821 1.085998 2.486790 14 C 1.341584 2.491921 3.779397 4.223131 4.541748 15 H 2.137804 2.779509 4.233061 4.920759 5.517476 16 H 2.135459 3.490258 4.652894 4.877578 4.730232 17 C 2.497452 1.340316 2.454779 3.647940 5.253025 18 H 3.495209 2.135235 2.715160 4.004769 5.875256 19 H 2.788823 2.137143 3.464776 4.566769 5.938695 11 12 13 14 15 11 H 0.000000 12 H 4.921382 0.000000 13 H 4.303271 2.516112 0.000000 14 C 2.668976 4.662248 5.303768 0.000000 15 H 3.748122 4.953655 5.989484 1.079442 0.000000 16 H 2.483968 5.603137 5.936645 1.079334 1.799264 17 C 4.666890 2.688525 4.509501 2.975401 2.745211 18 H 5.608547 2.506375 4.678421 4.055694 3.773600 19 H 4.960531 3.767080 5.486919 2.748472 2.146961 16 17 18 19 16 H 0.000000 17 C 4.053961 0.000000 18 H 5.134515 1.080828 0.000000 19 H 3.773320 1.080945 1.803003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524497 0.9380722 0.8570677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4244282750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= -0.008345 0.000049 -0.007836 Rot= 0.999999 -0.000733 -0.000757 -0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612789181889E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002364395 -0.000238397 -0.002263260 2 8 -0.000275791 0.000502953 -0.000140621 3 8 -0.002423200 0.001050938 -0.003244474 4 6 -0.000099241 0.000105881 0.000263789 5 6 0.001683024 0.000428310 0.002340869 6 6 0.000146837 -0.000160776 0.000258317 7 6 0.000302340 -0.000327493 0.000436005 8 6 0.002892402 -0.001172858 0.002465304 9 6 0.000165512 -0.000300444 0.000248668 10 1 -0.000064691 -0.000024708 -0.000135641 11 1 0.000121055 0.000021429 0.000144591 12 1 0.000296809 -0.000125858 0.000242186 13 1 -0.000106447 0.000078033 -0.000094320 14 6 -0.000117445 -0.000097389 -0.000177986 15 1 -0.000045067 0.000000129 -0.000072909 16 1 0.000008493 -0.000008603 0.000008569 17 6 -0.000075701 0.000220538 -0.000193437 18 1 0.000030000 0.000016654 0.000031445 19 1 -0.000074494 0.000031662 -0.000117095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244474 RMS 0.000974537 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005600 at pt 19 Maximum DWI gradient std dev = 0.039534938 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.355933 0.371100 -0.783093 2 8 0 -2.709869 0.493787 -0.350448 3 8 0 -0.627771 -0.820463 -1.180257 4 6 0 -0.520188 -0.365189 1.749685 5 6 0 -0.132020 0.825988 1.183060 6 6 0 1.105629 0.914230 0.380392 7 6 0 1.614383 -0.377015 -0.156677 8 6 0 0.768637 -1.568816 0.109397 9 6 0 -0.063081 -1.601356 1.201577 10 1 0 -1.272372 -0.390059 2.540991 11 1 0 -0.556351 1.769609 1.531604 12 1 0 0.970714 -2.462436 -0.482692 13 1 0 -0.486926 -2.533058 1.565422 14 6 0 1.727169 2.088293 0.191705 15 1 0 2.643587 2.196648 -0.368565 16 1 0 1.368031 3.022974 0.594774 17 6 0 2.782313 -0.508591 -0.801654 18 1 0 3.143502 -1.450179 -1.190418 19 1 0 3.460417 0.312623 -0.985439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426666 0.000000 3 O 1.451820 2.598262 0.000000 4 C 2.766867 3.153269 2.967054 0.000000 5 C 2.360221 3.017832 2.922643 1.375005 0.000000 6 C 2.776324 3.907547 2.906796 2.480959 1.477782 7 C 3.126475 4.415314 2.504320 2.861948 2.508393 8 C 3.012244 4.070110 2.042840 2.408388 2.774711 9 C 3.082363 3.715359 2.569397 1.427402 2.428393 10 H 3.411141 3.347835 3.801112 1.092047 2.150151 11 H 2.820103 3.131690 3.750702 2.146213 1.091770 12 H 3.678648 4.722651 2.395376 3.406573 3.847660 13 H 3.834688 4.215901 3.239070 2.175940 3.399316 14 C 3.661215 4.745912 3.986087 3.673892 2.456172 15 H 4.415950 5.617789 4.523669 4.589059 3.462693 16 H 4.043628 4.890756 4.680382 4.047078 2.724515 17 C 4.230753 5.601107 3.445181 4.175692 3.770083 18 H 4.871128 6.224669 3.823499 4.821206 4.641485 19 H 4.820953 6.205518 4.246777 4.877043 4.227474 6 7 8 9 10 6 C 0.000000 7 C 1.488148 0.000000 8 C 2.520420 1.485419 0.000000 9 C 2.892819 2.481482 1.373198 0.000000 10 H 3.467600 3.951068 3.386420 2.173397 0.000000 11 H 2.195254 3.488606 3.863075 3.422812 2.489119 12 H 3.487835 2.206712 1.090854 2.155679 4.297539 13 H 3.977980 3.468379 2.150863 1.086323 2.482158 14 C 1.341767 2.492355 3.781535 4.223547 4.545175 15 H 2.137954 2.779909 4.233509 4.920999 5.521893 16 H 2.135794 3.490744 4.656114 4.878598 4.733739 17 C 2.496581 1.340659 2.451322 3.647374 5.256215 18 H 3.494395 2.135066 2.709903 4.003332 5.877688 19 H 2.787912 2.137823 3.461814 4.567427 5.943801 11 12 13 14 15 11 H 0.000000 12 H 4.929455 0.000000 13 H 4.303360 2.514850 0.000000 14 C 2.666712 4.662207 5.305300 0.000000 15 H 3.746013 4.951625 5.992540 1.079568 0.000000 16 H 2.480286 5.604331 5.937383 1.079385 1.799412 17 C 4.667008 2.683494 4.515467 2.973869 2.743196 18 H 5.609399 2.499310 4.684794 4.054263 3.771565 19 H 4.959107 3.761958 5.494207 2.746420 2.144130 16 17 18 19 16 H 0.000000 17 C 4.052426 0.000000 18 H 5.133060 1.080826 0.000000 19 H 3.771095 1.080738 1.802754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452802 0.9333236 0.8547714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0310124555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000026 -0.000018 0.000012 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534761737322E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.15D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.003684118 -0.000594280 -0.003842673 2 8 -0.000549649 0.000877685 -0.000169825 3 8 -0.003884555 0.001795625 -0.005115795 4 6 -0.000090556 0.000312128 0.000360828 5 6 0.002616910 0.000400447 0.003765226 6 6 0.000333695 -0.000295775 0.000543281 7 6 0.000555166 -0.000472824 0.000814812 8 6 0.004344428 -0.001797194 0.004089213 9 6 0.000382544 -0.000432558 0.000223674 10 1 -0.000130941 -0.000039506 -0.000163925 11 1 0.000203169 0.000041117 0.000248933 12 1 0.000453456 -0.000183002 0.000384959 13 1 -0.000176644 0.000073176 -0.000118492 14 6 -0.000171308 -0.000154197 -0.000348498 15 1 -0.000081072 0.000000356 -0.000126953 16 1 0.000011289 -0.000015013 0.000001061 17 6 -0.000062709 0.000391183 -0.000385124 18 1 0.000052788 0.000031236 0.000034885 19 1 -0.000121894 0.000061395 -0.000195587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115795 RMS 0.001554574 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026063450 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.361716 0.369882 -0.789518 2 8 0 -2.711897 0.496752 -0.350885 3 8 0 -0.640405 -0.814321 -1.196566 4 6 0 -0.520523 -0.362576 1.751130 5 6 0 -0.121060 0.826675 1.199572 6 6 0 1.107359 0.912808 0.382952 7 6 0 1.616755 -0.378849 -0.152884 8 6 0 0.786549 -1.576516 0.127748 9 6 0 -0.060674 -1.603586 1.201491 10 1 0 -1.280452 -0.392139 2.534750 11 1 0 -0.546134 1.771415 1.544104 12 1 0 0.992216 -2.469915 -0.463175 13 1 0 -0.496666 -2.531805 1.560775 14 6 0 1.726475 2.087678 0.190064 15 1 0 2.639642 2.196705 -0.375555 16 1 0 1.368479 3.022296 0.594419 17 6 0 2.782274 -0.506861 -0.803533 18 1 0 3.146282 -1.448625 -1.189230 19 1 0 3.454821 0.316739 -0.995815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425302 0.000000 3 O 1.445101 2.593294 0.000000 4 C 2.774705 3.155794 2.984520 0.000000 5 C 2.388381 3.037302 2.950265 1.370440 0.000000 6 C 2.786716 3.911309 2.921050 2.479620 1.477599 7 C 3.136429 4.420759 2.524615 2.862427 2.510462 8 C 3.040540 4.094711 2.090681 2.411941 2.783502 9 C 3.090534 3.721596 2.590310 1.433064 2.431012 10 H 3.411456 3.341564 3.809281 1.091983 2.147650 11 H 2.841700 3.147425 3.769111 2.144163 1.091753 12 H 3.702964 4.747018 2.438095 3.410631 3.856373 13 H 3.833011 4.211158 3.251668 2.177697 3.398667 14 C 3.667059 4.745821 3.993302 3.672828 2.454102 15 H 4.418089 5.615106 4.527587 4.589047 3.461139 16 H 4.050252 4.890955 4.686457 4.045203 2.721339 17 C 4.235744 5.603396 3.458864 4.177989 3.770954 18 H 4.877374 6.229413 3.839452 4.823969 4.643155 19 H 4.821246 6.202964 4.253290 4.879604 4.226900 6 7 8 9 10 6 C 0.000000 7 C 1.488281 0.000000 8 C 2.522852 1.484049 0.000000 9 C 2.892497 2.479532 1.368007 0.000000 10 H 3.469115 3.951880 3.386576 2.175556 0.000000 11 H 2.195340 3.490199 3.871789 3.426906 2.490295 12 H 3.488840 2.204289 1.090711 2.151793 4.297642 13 H 3.978131 3.469639 2.147740 1.086631 2.478128 14 C 1.341950 2.492670 3.783340 4.224016 4.548478 15 H 2.138134 2.780172 4.233729 4.921482 5.526222 16 H 2.136081 3.491115 4.658916 4.879528 4.737097 17 C 2.495706 1.340958 2.448339 3.647640 5.259566 18 H 3.493612 2.134921 2.705389 4.003014 5.880490 19 H 2.786911 2.138426 3.459261 4.568862 5.948967 11 12 13 14 15 11 H 0.000000 12 H 4.938074 0.000000 13 H 4.303537 2.513359 0.000000 14 C 2.664244 4.662351 5.306678 0.000000 15 H 3.743679 4.949650 5.995383 1.079670 0.000000 16 H 2.476358 5.605753 5.938068 1.079432 1.799529 17 C 4.666931 2.678382 4.521261 2.972134 2.740945 18 H 5.610143 2.492026 4.691149 4.052622 3.769241 19 H 4.957309 3.756804 5.501328 2.744033 2.140913 16 17 18 19 16 H 0.000000 17 C 4.050684 0.000000 18 H 5.131386 1.080825 0.000000 19 H 3.768515 1.080560 1.802531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377784 0.9282805 0.8523182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6147831458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000040 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430389759606E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.30D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.004611217 -0.000634345 -0.004798774 2 8 -0.000801521 0.001178410 -0.000134683 3 8 -0.004469019 0.001940283 -0.006253891 4 6 -0.000103481 0.000308899 0.000458783 5 6 0.003121813 0.000331028 0.004449585 6 6 0.000551034 -0.000404723 0.000859138 7 6 0.000837627 -0.000564882 0.001173549 8 6 0.004970140 -0.001982167 0.004836908 9 6 0.000433383 -0.000465005 0.000315028 10 1 -0.000151775 -0.000041600 -0.000162187 11 1 0.000275356 0.000042088 0.000335571 12 1 0.000567676 -0.000213776 0.000506347 13 1 -0.000186974 0.000064555 -0.000117443 14 6 -0.000206571 -0.000199876 -0.000502841 15 1 -0.000110271 0.000000604 -0.000173424 16 1 0.000011370 -0.000018619 -0.000011423 17 6 -0.000039005 0.000527950 -0.000552507 18 1 0.000069396 0.000045496 0.000028148 19 1 -0.000157960 0.000085679 -0.000255884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253891 RMS 0.001862292 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014755388 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.367903 0.368859 -0.796198 2 8 0 -2.714269 0.500090 -0.351155 3 8 0 -0.652470 -0.808917 -1.213379 4 6 0 -0.520897 -0.360646 1.752780 5 6 0 -0.110003 0.827147 1.215768 6 6 0 1.109646 0.911207 0.386321 7 6 0 1.619843 -0.380763 -0.148329 8 6 0 0.803860 -1.583509 0.145591 9 6 0 -0.058628 -1.605541 1.202003 10 1 0 -1.287793 -0.393962 2.529336 11 1 0 -0.534317 1.772866 1.558454 12 1 0 1.015615 -2.477972 -0.441451 13 1 0 -0.505034 -2.530826 1.556857 14 6 0 1.725742 2.086988 0.188112 15 1 0 2.635147 2.196760 -0.383550 16 1 0 1.368816 3.021608 0.593515 17 6 0 2.782298 -0.504910 -0.805733 18 1 0 3.149278 -1.446674 -1.188593 19 1 0 3.448634 0.321355 -1.007213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424073 0.000000 3 O 1.439806 2.589970 0.000000 4 C 2.783323 3.158843 3.002725 0.000000 5 C 2.416680 3.056863 2.978545 1.366773 0.000000 6 C 2.798346 3.916020 2.936481 2.478607 1.477360 7 C 3.147744 4.427366 2.545792 2.863109 2.512404 8 C 3.068430 4.118904 2.137215 2.415250 2.791359 9 C 3.099236 3.728057 2.611768 1.437641 2.433269 10 H 3.412841 3.336374 3.818866 1.091915 2.145636 11 H 2.865395 3.165242 3.789805 2.142386 1.091724 12 H 3.729806 4.773787 2.482766 3.414467 3.864867 13 H 3.832700 4.208050 3.265106 2.179064 3.398290 14 C 3.673074 4.745814 4.000792 3.672395 2.452190 15 H 4.419944 5.612128 4.531130 4.589646 3.459698 16 H 4.056846 4.891015 4.692907 4.044076 2.718412 17 C 4.241194 5.606149 3.472207 4.180657 3.771769 18 H 4.884164 6.234771 3.854949 4.827144 4.644795 19 H 4.821391 6.200300 4.258998 4.882608 4.226270 6 7 8 9 10 6 C 0.000000 7 C 1.488401 0.000000 8 C 2.524889 1.482841 0.000000 9 C 2.892097 2.478053 1.363957 0.000000 10 H 3.470402 3.952773 3.387074 2.177288 0.000000 11 H 2.195214 3.491652 3.879711 3.430303 2.491081 12 H 3.490069 2.202112 1.090652 2.148505 4.298181 13 H 3.978057 3.470668 2.145294 1.086900 2.474796 14 C 1.342134 2.492831 3.784736 4.224539 4.551685 15 H 2.138341 2.780251 4.233679 4.922184 5.530479 16 H 2.136326 3.491343 4.661214 4.880406 4.740368 17 C 2.494823 1.341228 2.445937 3.648733 5.263139 18 H 3.492858 2.134827 2.701806 4.003854 5.883774 19 H 2.785808 2.138954 3.457209 4.571045 5.954208 11 12 13 14 15 11 H 0.000000 12 H 4.946872 0.000000 13 H 4.303793 2.511653 0.000000 14 C 2.661649 4.662563 5.307922 0.000000 15 H 3.741199 4.947662 5.997999 1.079753 0.000000 16 H 2.472322 5.607253 5.938760 1.079472 1.799618 17 C 4.666645 2.673358 4.526888 2.970181 2.738414 18 H 5.610755 2.484817 4.697539 4.050746 3.766568 19 H 4.955141 3.751786 5.508255 2.741281 2.137255 16 17 18 19 16 H 0.000000 17 C 4.048722 0.000000 18 H 5.129473 1.080822 0.000000 19 H 3.765546 1.080422 1.802342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300222 0.9229605 0.8497256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1788616508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313585458770E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.005141410 -0.000615543 -0.005312501 2 8 -0.000978222 0.001393628 -0.000079671 3 8 -0.004571852 0.001868556 -0.006780342 4 6 -0.000108726 0.000233540 0.000523624 5 6 0.003308832 0.000212115 0.004652572 6 6 0.000760264 -0.000478883 0.001146813 7 6 0.001091817 -0.000606105 0.001461364 8 6 0.005054519 -0.001920352 0.005062834 9 6 0.000428116 -0.000443355 0.000413020 10 1 -0.000150480 -0.000038334 -0.000144932 11 1 0.000325650 0.000034465 0.000394451 12 1 0.000628958 -0.000219615 0.000588169 13 1 -0.000170024 0.000051360 -0.000102370 14 6 -0.000229106 -0.000233855 -0.000626671 15 1 -0.000131503 -0.000000788 -0.000205881 16 1 0.000008037 -0.000019448 -0.000028502 17 6 -0.000019183 0.000624256 -0.000682381 18 1 0.000077133 0.000058382 0.000012023 19 1 -0.000182820 0.000099975 -0.000291620 ------------------------------------------------------------------- Cartesian Forces: Max 0.006780342 RMS 0.001987762 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010085402 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21253 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.374434 0.367946 -0.803116 2 8 0 -2.716911 0.503784 -0.351279 3 8 0 -0.664034 -0.804066 -1.230534 4 6 0 -0.521284 -0.359293 1.754596 5 6 0 -0.098938 0.827327 1.231591 6 6 0 1.112503 0.909444 0.390489 7 6 0 1.623623 -0.382728 -0.143048 8 6 0 0.820503 -1.589804 0.162972 9 6 0 -0.056844 -1.607269 1.203019 10 1 0 -1.294447 -0.395563 2.524681 11 1 0 -0.521201 1.773921 1.574289 12 1 0 1.040328 -2.486298 -0.417969 13 1 0 -0.512090 -2.530128 1.553656 14 6 0 1.724961 2.086231 0.185862 15 1 0 2.630170 2.196765 -0.392404 16 1 0 1.368955 3.020949 0.591929 17 6 0 2.782359 -0.502767 -0.808239 18 1 0 3.152334 -1.444324 -1.188698 19 1 0 3.441943 0.326362 -1.019378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422973 0.000000 3 O 1.435606 2.588023 0.000000 4 C 2.792603 3.162339 3.021457 0.000000 5 C 2.444985 3.076351 3.007131 1.363809 0.000000 6 C 2.811186 3.921631 2.952950 2.477849 1.477087 7 C 3.160308 4.435031 2.567786 2.863952 2.514176 8 C 3.095780 4.142566 2.182451 2.418225 2.798185 9 C 3.108391 3.734748 2.633628 1.441314 2.435128 10 H 3.415198 3.332173 3.829614 1.091847 2.144010 11 H 2.890818 3.184682 3.812276 2.140820 1.091690 12 H 3.758473 4.802278 2.528837 3.418014 3.872865 13 H 3.833646 4.206499 3.279343 2.180135 3.398076 14 C 3.679244 4.745828 4.008403 3.672482 2.450510 15 H 4.421551 5.608845 4.534228 4.590718 3.458432 16 H 4.063343 4.890813 4.699484 4.043616 2.715853 17 C 4.247010 5.609271 3.485217 4.183630 3.772523 18 H 4.891280 6.240546 3.869928 4.830707 4.646392 19 H 4.821409 6.197525 4.263977 4.885921 4.225597 6 7 8 9 10 6 C 0.000000 7 C 1.488494 0.000000 8 C 2.526513 1.481783 0.000000 9 C 2.891613 2.476967 1.360786 0.000000 10 H 3.471487 3.953742 3.387756 2.178689 0.000000 11 H 2.194924 3.492943 3.886724 3.433062 2.491548 12 H 3.491401 2.200187 1.090650 2.145712 4.299016 13 H 3.977803 3.471512 2.143365 1.087135 2.472113 14 C 1.342314 2.492832 3.785737 4.225090 4.554800 15 H 2.138558 2.780126 4.233372 4.923017 5.534633 16 H 2.136539 3.491428 4.663030 4.881265 4.743606 17 C 2.493934 1.341476 2.444132 3.650501 5.266896 18 H 3.492129 2.134789 2.699187 4.005706 5.887524 19 H 2.784601 2.139405 3.455661 4.573783 5.959440 11 12 13 14 15 11 H 0.000000 12 H 4.955495 0.000000 13 H 4.304108 2.509826 0.000000 14 C 2.659043 4.662763 5.309052 0.000000 15 H 3.738692 4.945638 6.000372 1.079820 0.000000 16 H 2.468360 5.608714 5.939504 1.079504 1.799682 17 C 4.666182 2.668592 4.532344 2.968036 2.735608 18 H 5.611243 2.477964 4.703985 4.048657 3.763544 19 H 4.952681 3.747067 5.514927 2.738206 2.133185 16 17 18 19 16 H 0.000000 17 C 4.046574 0.000000 18 H 5.127352 1.080814 0.000000 19 H 3.762233 1.080317 1.802185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221247 0.9174237 0.8470290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7298973349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193207191762E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.005375718 -0.000593496 -0.005517484 2 8 -0.001074945 0.001531107 -0.000027269 3 8 -0.004424069 0.001724411 -0.006890303 4 6 -0.000103003 0.000139914 0.000558506 5 6 0.003293535 0.000081441 0.004568383 6 6 0.000936973 -0.000519964 0.001376887 7 6 0.001291846 -0.000611284 0.001665963 8 6 0.004848622 -0.001744374 0.004989705 9 6 0.000407964 -0.000402179 0.000495820 10 1 -0.000138952 -0.000033426 -0.000123507 11 1 0.000353091 0.000022326 0.000424736 12 1 0.000645601 -0.000206897 0.000631287 13 1 -0.000142501 0.000038048 -0.000082822 14 6 -0.000244757 -0.000256375 -0.000713343 15 1 -0.000144572 -0.000003556 -0.000223750 16 1 0.000001819 -0.000018306 -0.000047338 17 6 -0.000010789 0.000678710 -0.000770394 18 1 0.000076526 0.000068178 -0.000009306 19 1 -0.000196672 0.000105722 -0.000305772 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890303 RMS 0.002001367 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= -0.0003996322 Current lowest Hessian eigenvalue = 0.0000626189 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007778414 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51571 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.381255 0.367080 -0.810249 2 8 0 -2.719750 0.507804 -0.351285 3 8 0 -0.675183 -0.799609 -1.247909 4 6 0 -0.521651 -0.358412 1.756544 5 6 0 -0.087936 0.827189 1.247012 6 6 0 1.115912 0.907545 0.395409 7 6 0 1.628041 -0.384719 -0.137099 8 6 0 0.836494 -1.595453 0.179951 9 6 0 -0.055216 -1.608822 1.204460 10 1 0 -1.300501 -0.396986 2.520668 11 1 0 -0.507132 1.774564 1.591200 12 1 0 1.065793 -2.494619 -0.393211 13 1 0 -0.517962 -2.529696 1.551110 14 6 0 1.724122 2.085416 0.183349 15 1 0 2.624801 2.196679 -0.401913 16 1 0 1.368809 3.020353 0.589583 17 6 0 2.782428 -0.500479 -0.811019 18 1 0 3.155283 -1.441613 -1.189669 19 1 0 3.434860 0.331629 -1.032039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421978 0.000000 3 O 1.432218 2.587184 0.000000 4 C 2.802443 3.166214 3.040554 0.000000 5 C 2.473197 3.095643 3.035781 1.361389 0.000000 6 C 2.825166 3.928059 2.970335 2.477286 1.476799 7 C 3.173987 4.443620 2.590535 2.864917 2.515762 8 C 3.122570 4.165666 2.226504 2.420842 2.803994 9 C 3.117952 3.741683 2.655805 1.444259 2.436602 10 H 3.418381 3.328818 3.841263 1.091778 2.142689 11 H 2.917544 3.205246 3.836033 2.139424 1.091655 12 H 3.788309 4.831836 2.575765 3.421228 3.880184 13 H 3.835701 4.206350 3.294302 2.180984 3.397951 14 C 3.685551 4.745808 4.016035 3.672973 2.449095 15 H 4.422970 5.605274 4.536888 4.592123 3.457369 16 H 4.069673 4.890240 4.705995 4.043722 2.713722 17 C 4.253107 5.612660 3.497917 4.186825 3.773219 18 H 4.898521 6.246530 3.884331 4.834598 4.647940 19 H 4.821349 6.194650 4.268342 4.889410 4.224895 6 7 8 9 10 6 C 0.000000 7 C 1.488552 0.000000 8 C 2.527745 1.480859 0.000000 9 C 2.891057 2.476200 1.358288 0.000000 10 H 3.472402 3.954773 3.388514 2.179836 0.000000 11 H 2.194518 3.494064 3.892810 3.435273 2.491781 12 H 3.492729 2.198498 1.090684 2.143327 4.300011 13 H 3.977413 3.472219 2.141831 1.087340 2.469992 14 C 1.342486 2.492687 3.786383 4.225649 4.557820 15 H 2.138770 2.779798 4.232833 4.923898 5.538644 16 H 2.136730 3.491387 4.664421 4.882129 4.746842 17 C 2.493046 1.341707 2.442877 3.652780 5.270783 18 H 3.491425 2.134806 2.697463 4.008381 5.891677 19 H 2.783308 2.139782 3.454572 4.576889 5.964583 11 12 13 14 15 11 H 0.000000 12 H 4.963658 0.000000 13 H 4.304460 2.507966 0.000000 14 C 2.656533 4.662890 5.310082 0.000000 15 H 3.736267 4.943568 6.002490 1.079877 0.000000 16 H 2.464626 5.610046 5.940327 1.079527 1.799727 17 C 4.665585 2.664206 4.537615 2.965743 2.732559 18 H 5.611623 2.471667 4.710470 4.046398 3.760205 19 H 4.950025 3.742761 5.521290 2.734879 2.128771 16 17 18 19 16 H 0.000000 17 C 4.044287 0.000000 18 H 5.125072 1.080801 0.000000 19 H 3.758651 1.080241 1.802054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141678 0.9117255 0.8442546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2731952613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745445166217E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.005402281 -0.000578122 -0.005514184 2 8 -0.001105324 0.001602404 0.000013523 3 8 -0.004165796 0.001571330 -0.006740442 4 6 -0.000084965 0.000055248 0.000569393 5 6 0.003158041 -0.000037479 0.004327845 6 6 0.001069324 -0.000532254 0.001537049 7 6 0.001430221 -0.000592642 0.001789853 8 6 0.004511476 -0.001533488 0.004760741 9 6 0.000395385 -0.000359458 0.000556526 10 1 -0.000123845 -0.000028609 -0.000103570 11 1 0.000360753 0.000009044 0.000431048 12 1 0.000630142 -0.000183493 0.000642176 13 1 -0.000113468 0.000026522 -0.000063797 14 6 -0.000256565 -0.000268623 -0.000760794 15 1 -0.000150395 -0.000007008 -0.000228698 16 1 -0.000006246 -0.000016180 -0.000064996 17 6 -0.000014683 0.000694227 -0.000816963 18 1 0.000069496 0.000073974 -0.000031363 19 1 -0.000201269 0.000104610 -0.000303348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740442 RMS 0.001949671 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006319741 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81891 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.388322 0.366226 -0.817571 2 8 0 -2.722724 0.512113 -0.351197 3 8 0 -0.686015 -0.795423 -1.265426 4 6 0 -0.521958 -0.357913 1.758598 5 6 0 -0.077047 0.826743 1.262018 6 6 0 1.119831 0.905544 0.401000 7 6 0 1.633028 -0.386714 -0.130563 8 6 0 0.851900 -1.600536 0.196586 9 6 0 -0.053635 -1.610247 1.206269 10 1 0 -1.306041 -0.398277 2.517160 11 1 0 -0.492445 1.774803 1.608801 12 1 0 1.091553 -2.502729 -0.367615 13 1 0 -0.522785 -2.529503 1.549144 14 6 0 1.723214 2.084555 0.180626 15 1 0 2.619136 2.196483 -0.411857 16 1 0 1.368309 3.019833 0.586470 17 6 0 2.782475 -0.498107 -0.814021 18 1 0 3.157982 -1.438619 -1.191541 19 1 0 3.427491 0.337018 -1.044950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421062 0.000000 3 O 1.429419 2.587208 0.000000 4 C 2.812758 3.170418 3.059910 0.000000 5 C 2.501241 3.114653 3.064349 1.359392 0.000000 6 C 2.840177 3.935202 2.988535 2.476866 1.476508 7 C 3.188645 4.452993 2.613985 2.865959 2.517164 8 C 3.148851 4.188233 2.269553 2.423113 2.808874 9 C 3.127901 3.748887 2.678268 1.446629 2.437740 10 H 3.422231 3.326151 3.853585 1.091711 2.141608 11 H 2.945159 3.226472 3.860662 2.138174 1.091619 12 H 3.818788 4.861918 2.623110 3.424096 3.886735 13 H 3.838716 4.207429 3.309906 2.181668 3.397869 14 C 3.691978 4.745711 4.023646 3.673750 2.447946 15 H 4.424270 5.601451 4.539175 4.593722 3.456508 16 H 4.075779 4.889216 4.712319 4.044275 2.712022 17 C 4.259417 5.616224 3.510354 4.190143 3.773862 18 H 4.905731 6.252538 3.898137 4.838719 4.649433 19 H 4.821266 6.191696 4.272232 4.892950 4.224183 6 7 8 9 10 6 C 0.000000 7 C 1.488578 0.000000 8 C 2.528638 1.480051 0.000000 9 C 2.890448 2.475679 1.356300 0.000000 10 H 3.473174 3.955843 3.389277 2.180786 0.000000 11 H 2.194044 3.495022 3.898016 3.437027 2.491854 12 H 3.493980 2.197022 1.090737 2.141282 4.301058 13 H 3.976930 3.472821 2.140596 1.087518 2.468333 14 C 1.342648 2.492418 3.786732 4.226193 4.560727 15 H 2.138966 2.779289 4.232102 4.924758 5.542467 16 H 2.136904 3.491243 4.665459 4.883004 4.750073 17 C 2.492168 1.341921 2.442089 3.655401 5.274723 18 H 3.490752 2.134868 2.696503 4.011662 5.896123 19 H 2.781958 2.140091 3.453867 4.580183 5.969557 11 12 13 14 15 11 H 0.000000 12 H 4.971172 0.000000 13 H 4.304827 2.506146 0.000000 14 C 2.654199 4.662911 5.311016 0.000000 15 H 3.734007 4.941464 6.004344 1.079926 0.000000 16 H 2.461233 5.611200 5.941222 1.079542 1.799758 17 C 4.664900 2.660265 4.542672 2.963360 2.729328 18 H 5.611917 2.466032 4.716930 4.044027 3.756625 19 H 4.947274 3.738924 5.527291 2.731389 2.124113 16 17 18 19 16 H 0.000000 17 C 4.041923 0.000000 18 H 5.122699 1.080782 0.000000 19 H 3.754898 1.080188 1.801946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062053 0.9059124 0.8414192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8125561423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393963413615E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.005290530 -0.000561813 -0.005374672 2 8 -0.001088832 0.001620176 0.000041409 3 8 -0.003873890 0.001429270 -0.006444016 4 6 -0.000055076 -0.000011712 0.000562920 5 6 0.002957084 -0.000132931 0.004010851 6 6 0.001154751 -0.000521673 0.001627809 7 6 0.001510285 -0.000559550 0.001843684 8 6 0.004132840 -0.001327616 0.004458991 9 6 0.000398398 -0.000321764 0.000597484 10 1 -0.000108147 -0.000024531 -0.000087051 11 1 0.000353450 -0.000003221 0.000419892 12 1 0.000594871 -0.000156063 0.000629441 13 1 -0.000086597 0.000017352 -0.000047108 14 6 -0.000265374 -0.000272290 -0.000770925 15 1 -0.000150404 -0.000010369 -0.000223440 16 1 -0.000014935 -0.000013939 -0.000079147 17 6 -0.000027590 0.000676536 -0.000825888 18 1 0.000058545 0.000075649 -0.000050494 19 1 -0.000198849 0.000098492 -0.000289740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444016 RMS 0.001861670 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12212 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.395596 0.365374 -0.825054 2 8 0 -2.725785 0.516669 -0.351040 3 8 0 -0.696634 -0.791419 -1.283046 4 6 0 -0.522157 -0.357721 1.760736 5 6 0 -0.066312 0.826020 1.276604 6 6 0 1.124199 0.903476 0.407163 7 6 0 1.638509 -0.388697 -0.123523 8 6 0 0.866811 -1.605140 0.212935 9 6 0 -0.051997 -1.611584 1.208408 10 1 0 -1.311130 -0.399476 2.514038 11 1 0 -0.477431 1.774664 1.626763 12 1 0 1.117278 -2.510501 -0.341533 13 1 0 -0.526668 -2.529518 1.547698 14 6 0 1.722232 2.083660 0.177764 15 1 0 2.613265 2.196175 -0.422015 16 1 0 1.367408 3.019391 0.582656 17 6 0 2.782478 -0.495715 -0.817183 18 1 0 3.160325 -1.435443 -1.194255 19 1 0 3.419937 0.342395 -1.057912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420205 0.000000 3 O 1.427051 2.587891 0.000000 4 C 2.823486 3.174923 3.079472 0.000000 5 C 2.529063 3.133324 3.092770 1.357727 0.000000 6 C 2.856096 3.942951 3.007476 2.476543 1.476226 7 C 3.204149 4.463017 2.638101 2.867031 2.518394 8 C 3.174718 4.210331 2.311809 2.425072 2.812944 9 C 3.138247 3.756392 2.701032 1.448547 2.438600 10 H 3.426612 3.324040 3.866403 1.091644 2.140714 11 H 2.973304 3.247977 3.885849 2.137058 1.091584 12 H 3.849543 4.892134 2.670574 3.426622 3.892509 13 H 3.842576 4.209582 3.326108 2.182226 3.397802 14 C 3.698514 4.745519 4.031248 3.674700 2.447038 15 H 4.425522 5.597431 4.541203 4.595395 3.455830 16 H 4.081624 4.887702 4.718410 4.045147 2.710718 17 C 4.265893 5.619891 3.522598 4.193485 3.774458 18 H 4.912807 6.258438 3.911366 4.842947 4.650865 19 H 4.821215 6.188694 4.275790 4.896432 4.223481 6 7 8 9 10 6 C 0.000000 7 C 1.488575 0.000000 8 C 2.529254 1.479343 0.000000 9 C 2.889802 2.475339 1.354702 0.000000 10 H 3.473821 3.956920 3.390005 2.181580 0.000000 11 H 2.193539 3.495832 3.902432 3.438414 2.491826 12 H 3.495115 2.195737 1.090800 2.139526 4.302078 13 H 3.976384 3.473339 2.139592 1.087673 2.467038 14 C 1.342796 2.492054 3.786849 4.226694 4.563488 15 H 2.139142 2.778635 4.231224 4.925539 5.546052 16 H 2.137065 3.491025 4.666217 4.883872 4.753257 17 C 2.491315 1.342118 2.441668 3.658201 5.278629 18 H 3.490114 2.134963 2.696143 4.015324 5.900727 19 H 2.780588 2.140342 3.453461 4.583510 5.974294 11 12 13 14 15 11 H 0.000000 12 H 4.977944 0.000000 13 H 4.305190 2.504419 0.000000 14 C 2.652092 4.662827 5.311844 0.000000 15 H 3.731966 4.939358 6.005924 1.079970 0.000000 16 H 2.458239 5.612165 5.942157 1.079551 1.799780 17 C 4.664173 2.656783 4.547468 2.960949 2.725998 18 H 5.612148 2.461083 4.723264 4.041613 3.752903 19 H 4.944528 3.735566 5.532882 2.727839 2.119336 16 17 18 19 16 H 0.000000 17 C 4.039548 0.000000 18 H 5.120304 1.080759 0.000000 19 H 3.751086 1.080154 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982690 0.9000202 0.8385310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3503752700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.147015741578E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.005090811 -0.000536572 -0.005150133 2 8 -0.001043190 0.001596296 0.000058344 3 8 -0.003588046 0.001301627 -0.006075968 4 6 -0.000015153 -0.000060593 0.000545252 5 6 0.002725056 -0.000202220 0.003663490 6 6 0.001196677 -0.000494653 0.001656903 7 6 0.001540371 -0.000518613 0.001840683 8 6 0.003757846 -0.001143150 0.004130179 9 6 0.000417460 -0.000290333 0.000623840 10 1 -0.000092902 -0.000021248 -0.000073885 11 1 0.000335938 -0.000013379 0.000397298 12 1 0.000549386 -0.000128853 0.000601217 13 1 -0.000062768 0.000010371 -0.000032803 14 6 -0.000270600 -0.000269178 -0.000748302 15 1 -0.000146081 -0.000013052 -0.000210841 16 1 -0.000023142 -0.000012165 -0.000088452 17 6 -0.000044545 0.000633026 -0.000802869 18 1 0.000046052 0.000073662 -0.000064436 19 1 -0.000191547 0.000089026 -0.000269515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075968 RMS 0.001754972 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005157272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42533 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.403051 0.364527 -0.832679 2 8 0 -2.728901 0.521427 -0.350831 3 8 0 -0.707149 -0.787539 -1.300768 4 6 0 -0.522196 -0.357776 1.762946 5 6 0 -0.055762 0.825061 1.290764 6 6 0 1.128949 0.901372 0.413790 7 6 0 1.644408 -0.390655 -0.116068 8 6 0 0.881320 -1.609346 0.229041 9 6 0 -0.050199 -1.612863 1.210860 10 1 0 -1.315799 -0.400614 2.511212 11 1 0 -0.462331 1.774180 1.644819 12 1 0 1.142756 -2.517869 -0.315225 13 1 0 -0.529674 -2.529713 1.546746 14 6 0 1.721176 2.082742 0.174843 15 1 0 2.607270 2.195771 -0.432185 16 1 0 1.366088 3.019011 0.578263 17 6 0 2.782426 -0.493371 -0.820432 18 1 0 3.162259 -1.432199 -1.197678 19 1 0 3.412281 0.347640 -1.070778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419392 0.000000 3 O 1.425006 2.589064 0.000000 4 C 2.834589 3.179717 3.099233 0.000000 5 C 2.556617 3.151619 3.121029 1.356325 0.000000 6 C 2.872788 3.951204 3.027108 2.476278 1.475957 7 C 3.220378 4.473572 2.662865 2.868091 2.519468 8 C 3.200277 4.232038 2.353490 2.426757 2.816330 9 C 3.149021 3.764242 2.724155 1.450111 2.439239 10 H 3.431422 3.322395 3.879607 1.091578 2.139968 11 H 3.001678 3.269457 3.911371 2.136065 1.091550 12 H 3.880347 4.922227 2.717993 3.428828 3.897541 13 H 3.847217 4.212702 3.342904 2.182684 3.397738 14 C 3.705153 4.745232 4.038898 3.675720 2.446335 15 H 4.426796 5.593279 4.543121 4.597038 3.455306 16 H 4.087196 4.885701 4.724287 4.046205 2.709748 17 C 4.272512 5.623617 3.534740 4.196755 3.775014 18 H 4.919705 6.264150 3.924096 4.847152 4.652228 19 H 4.821244 6.185681 4.279162 4.899767 4.222812 6 7 8 9 10 6 C 0.000000 7 C 1.488550 0.000000 8 C 2.529656 1.478720 0.000000 9 C 2.889133 2.475121 1.353407 0.000000 10 H 3.474354 3.957969 3.390673 2.182247 0.000000 11 H 2.193034 3.496510 3.906158 3.439511 2.491741 12 H 3.496121 2.194620 1.090866 2.138017 4.303023 13 H 3.975797 3.473781 2.138767 1.087809 2.466019 14 C 1.342931 2.491629 3.786794 4.227126 4.566059 15 H 2.139293 2.777883 4.230253 4.926199 5.549348 16 H 2.137213 3.490757 4.666760 4.884701 4.756326 17 C 2.490502 1.342298 2.441516 3.661035 5.282414 18 H 3.489518 2.135079 2.696218 4.019152 5.905339 19 H 2.779239 2.140543 3.453272 4.586744 5.978735 11 12 13 14 15 11 H 0.000000 12 H 4.983951 0.000000 13 H 4.305537 2.502818 0.000000 14 C 2.650235 4.662655 5.312550 0.000000 15 H 3.730166 4.937295 6.007228 1.080009 0.000000 16 H 2.455659 5.612953 5.943081 1.079554 1.799795 17 C 4.663443 2.653742 4.551948 2.958577 2.722664 18 H 5.612335 2.456785 4.729352 4.039225 3.749154 19 H 4.941872 3.732659 5.538014 2.724332 2.114576 16 17 18 19 16 H 0.000000 17 C 4.037226 0.000000 18 H 5.117955 1.080734 0.000000 19 H 3.747328 1.080134 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903760 0.8940738 0.8355907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879357092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247565189090E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.004838553 -0.000498723 -0.004876650 2 8 -0.000981692 0.001541216 0.000067146 3 8 -0.003326916 0.001187033 -0.005682686 4 6 0.000032149 -0.000094305 0.000521844 5 6 0.002482783 -0.000247553 0.003311186 6 6 0.001201531 -0.000457203 0.001635271 7 6 0.001530309 -0.000474226 0.001793788 8 6 0.003406120 -0.000984121 0.003798523 9 6 0.000449603 -0.000264501 0.000640956 10 1 -0.000078355 -0.000018698 -0.000063251 11 1 0.000312115 -0.000021097 0.000367906 12 1 0.000500171 -0.000104053 0.000563982 13 1 -0.000041779 0.000005132 -0.000020282 14 6 -0.000270969 -0.000261003 -0.000699023 15 1 -0.000138685 -0.000014760 -0.000193436 16 1 -0.000030038 -0.000011108 -0.000092531 17 6 -0.000060597 0.000571579 -0.000754411 18 1 0.000033906 0.000068805 -0.000072337 19 1 -0.000181104 0.000077586 -0.000245993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682686 RMS 0.001640241 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005108348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72855 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.410662 0.363701 -0.840429 2 8 0 -2.732053 0.526343 -0.350584 3 8 0 -0.717667 -0.783742 -1.318611 4 6 0 -0.522021 -0.358030 1.765225 5 6 0 -0.045423 0.823905 1.304490 6 6 0 1.134012 0.899262 0.420771 7 6 0 1.650652 -0.392577 -0.108285 8 6 0 0.895510 -1.613224 0.244941 9 6 0 -0.048148 -1.614108 1.213626 10 1 0 -1.320046 -0.401718 2.508629 11 1 0 -0.447340 1.773389 1.662747 12 1 0 1.167862 -2.524809 -0.288880 13 1 0 -0.531823 -2.530065 1.546296 14 6 0 1.720058 2.081810 0.171946 15 1 0 2.601231 2.195298 -0.442181 16 1 0 1.364360 3.018669 0.573454 17 6 0 2.782323 -0.491134 -0.823694 18 1 0 3.163779 -1.428999 -1.201622 19 1 0 3.404598 0.352652 -1.083439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418617 0.000000 3 O 1.423209 2.590589 0.000000 4 C 2.846051 3.184808 3.119223 0.000000 5 C 2.583861 3.169509 3.149142 1.355135 0.000000 6 C 2.890123 3.959863 3.047403 2.476042 1.475705 7 C 3.237226 4.484554 2.688277 2.869102 2.520403 8 C 3.225630 4.253424 2.394802 2.428204 2.819148 9 C 3.160270 3.772483 2.747724 1.451396 2.439707 10 H 3.436606 3.321168 3.893144 1.091513 2.139338 11 H 3.030032 3.290674 3.937066 2.135187 1.091515 12 H 3.911071 4.952037 2.765299 3.430742 3.901894 13 H 3.852621 4.216728 3.360339 2.183063 3.397671 14 C 3.711901 4.744872 4.046684 3.676721 2.445793 15 H 4.428164 5.589072 4.545095 4.598568 3.454903 16 H 4.092513 4.883250 4.730018 4.047326 2.709039 17 C 4.279269 5.627382 3.546899 4.199870 3.775532 18 H 4.926433 6.269646 3.936454 4.851214 4.653509 19 H 4.821401 6.182696 4.282495 4.902886 4.222195 6 7 8 9 10 6 C 0.000000 7 C 1.488511 0.000000 8 C 2.529898 1.478171 0.000000 9 C 2.888451 2.474976 1.352346 0.000000 10 H 3.474780 3.958961 3.391271 2.182808 0.000000 11 H 2.192550 3.497075 3.909293 3.440378 2.491630 12 H 3.497000 2.193654 1.090930 2.136722 4.303866 13 H 3.975185 3.474147 2.138084 1.087929 2.465207 14 C 1.343050 2.491171 3.786619 4.227465 4.568395 15 H 2.139423 2.777082 4.229239 4.926711 5.552314 16 H 2.137348 3.490462 4.667138 4.885450 4.759200 17 C 2.489743 1.342461 2.441542 3.663783 5.286000 18 H 3.488970 2.135207 2.696577 4.022954 5.909819 19 H 2.777947 2.140705 3.453228 4.589783 5.982833 11 12 13 14 15 11 H 0.000000 12 H 4.989211 0.000000 13 H 4.305858 2.501365 0.000000 14 C 2.648627 4.662426 5.313116 0.000000 15 H 3.728607 4.935328 6.008255 1.080045 0.000000 16 H 2.453475 5.613589 5.943936 1.079553 1.799806 17 C 4.662743 2.651103 4.556057 2.956305 2.719423 18 H 5.612493 2.453077 4.735069 4.036929 3.745495 19 H 4.939378 3.730160 5.542650 2.720965 2.109965 16 17 18 19 16 H 0.000000 17 C 4.035015 0.000000 18 H 5.115715 1.080708 0.000000 19 H 3.743729 1.080124 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825345 0.8880884 0.8325940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4257143388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340809481804E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.004558406 -0.000448573 -0.004579351 2 8 -0.000913321 0.001463859 0.000070498 3 8 -0.003097283 0.001083455 -0.005291089 4 6 0.000083866 -0.000116520 0.000497181 5 6 0.002242395 -0.000273196 0.002967521 6 6 0.001176754 -0.000414389 0.001574538 7 6 0.001489595 -0.000429265 0.001714620 8 6 0.003084125 -0.000849013 0.003476248 9 6 0.000490628 -0.000243289 0.000653308 10 1 -0.000064521 -0.000016754 -0.000054232 11 1 0.000284834 -0.000026443 0.000334965 12 1 0.000451120 -0.000082461 0.000522323 13 1 -0.000023173 0.000001157 -0.000008879 14 6 -0.000265130 -0.000249298 -0.000629790 15 1 -0.000129148 -0.000015465 -0.000173242 16 1 -0.000035123 -0.000010756 -0.000091762 17 6 -0.000071830 0.000499705 -0.000687086 18 1 0.000023384 0.000061980 -0.000074449 19 1 -0.000168766 0.000065265 -0.000221324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291089 RMS 0.001523985 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005226653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03178 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.418413 0.362916 -0.848291 2 8 0 -2.735230 0.531373 -0.350307 3 8 0 -0.728298 -0.780004 -1.336611 4 6 0 -0.521582 -0.358448 1.767582 5 6 0 -0.035322 0.822590 1.317760 6 6 0 1.139318 0.897167 0.427998 7 6 0 1.657174 -0.394455 -0.100259 8 6 0 0.909451 -1.616832 0.260658 9 6 0 -0.045755 -1.615340 1.216721 10 1 0 -1.323848 -0.402809 2.506274 11 1 0 -0.432624 1.772329 1.680355 12 1 0 1.192524 -2.531322 -0.262633 13 1 0 -0.533100 -2.530561 1.546391 14 6 0 1.718898 2.080871 0.169159 15 1 0 2.595226 2.194786 -0.451838 16 1 0 1.362265 3.018334 0.568411 17 6 0 2.782184 -0.489056 -0.826889 18 1 0 3.164924 -1.425942 -1.205875 19 1 0 3.396957 0.357349 -1.095807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417876 0.000000 3 O 1.421612 2.592350 0.000000 4 C 2.857878 3.190215 3.139499 0.000000 5 C 2.610751 3.186967 3.177138 1.354119 0.000000 6 C 2.907977 3.968839 3.068344 2.475811 1.475472 7 C 3.254596 4.495875 2.714349 2.870035 2.521214 8 C 3.250865 4.274549 2.435934 2.429445 2.821496 9 C 3.172059 3.781167 2.771850 1.452458 2.440045 10 H 3.442148 3.320354 3.907009 1.091451 2.138800 11 H 3.058150 3.311428 3.962816 2.134416 1.091480 12 H 3.941649 4.981469 2.812490 3.432391 3.905633 13 H 3.858820 4.221644 3.378498 2.183376 3.397598 14 C 3.718776 4.744475 4.054715 3.677632 2.445372 15 H 4.429698 5.584891 4.547308 4.599926 3.454589 16 H 4.097617 4.880419 4.735708 4.048401 2.708518 17 C 4.286180 5.631187 3.559207 4.202762 3.776014 18 H 4.933038 6.274942 3.948608 4.855030 4.654697 19 H 4.821730 6.179787 4.285940 4.905742 4.221646 6 7 8 9 10 6 C 0.000000 7 C 1.488461 0.000000 8 C 2.530026 1.477686 0.000000 9 C 2.887762 2.474866 1.351472 0.000000 10 H 3.475105 3.959871 3.391794 2.183277 0.000000 11 H 2.192102 3.497541 3.911920 3.441064 2.491515 12 H 3.497761 2.192821 1.090988 2.135613 4.304595 13 H 3.974557 3.474436 2.137513 1.088034 2.464545 14 C 1.343155 2.490709 3.786368 4.227689 4.570456 15 H 2.139531 2.776277 4.228229 4.927060 5.554914 16 H 2.137469 3.490160 4.667389 4.886078 4.761800 17 C 2.489049 1.342605 2.441673 3.666347 5.289321 18 H 3.488474 2.135337 2.697094 4.026574 5.914045 19 H 2.776746 2.140834 3.453270 4.592554 5.986554 11 12 13 14 15 11 H 0.000000 12 H 4.993768 0.000000 13 H 4.306147 2.500069 0.000000 14 C 2.647255 4.662170 5.313526 0.000000 15 H 3.727277 4.933504 6.009013 1.080077 0.000000 16 H 2.451648 5.614100 5.944669 1.079549 1.799815 17 C 4.662095 2.648821 4.559749 2.954186 2.716362 18 H 5.612630 2.449884 4.740309 4.034779 3.742031 19 H 4.937098 3.728018 5.546763 2.717821 2.105621 16 17 18 19 16 H 0.000000 17 C 4.032966 0.000000 18 H 5.113634 1.080683 0.000000 19 H 3.740379 1.080122 1.801688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747483 0.8820714 0.8295325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9636469932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426823315934E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.004267431 -0.000388908 -0.004275414 2 8 -0.000843694 0.001371715 0.000070595 3 8 -0.002899296 0.000989262 -0.004915453 4 6 0.000137129 -0.000130701 0.000474564 5 6 0.002010678 -0.000283680 0.002639540 6 6 0.001129629 -0.000370128 0.001485726 7 6 0.001426607 -0.000385557 0.001613210 8 6 0.002792061 -0.000734349 0.003169078 9 6 0.000536272 -0.000225865 0.000664128 10 1 -0.000051416 -0.000015305 -0.000046090 11 1 0.000256046 -0.000029664 0.000300618 12 1 0.000404322 -0.000064157 0.000479184 13 1 -0.000006575 -0.000001958 0.000001882 14 6 -0.000252074 -0.000235341 -0.000547250 15 1 -0.000118130 -0.000015315 -0.000151767 16 1 -0.000038176 -0.000010937 -0.000086997 17 6 -0.000075749 0.000423927 -0.000607083 18 1 0.000015173 0.000054039 -0.000071714 19 1 -0.000155376 0.000052921 -0.000196754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915453 RMS 0.001410199 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005421299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33501 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.426294 0.362194 -0.856261 2 8 0 -2.738428 0.536476 -0.350006 3 8 0 -0.739146 -0.776308 -1.354809 4 6 0 -0.520828 -0.359006 1.770036 5 6 0 -0.025487 0.821148 1.330549 6 6 0 1.144802 0.895106 0.435369 7 6 0 1.663910 -0.396282 -0.092072 8 6 0 0.923194 -1.620213 0.276203 9 6 0 -0.042941 -1.616574 1.220176 10 1 0 -1.327162 -0.403906 2.504162 11 1 0 -0.418329 1.771039 1.697470 12 1 0 1.216698 -2.537416 -0.236591 13 1 0 -0.533463 -2.531193 1.547101 14 6 0 1.717728 2.079929 0.166565 15 1 0 2.589339 2.194262 -0.461007 16 1 0 1.359867 3.017979 0.563320 17 6 0 2.782041 -0.487179 -0.829942 18 1 0 3.165766 -1.423110 -1.210219 19 1 0 3.389425 0.361670 -1.107806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417168 0.000000 3 O 1.420180 2.594255 0.000000 4 C 2.870093 3.195969 3.160135 0.000000 5 C 2.637240 3.203959 3.205046 1.353246 0.000000 6 C 2.926232 3.978052 3.089922 2.475571 1.475260 7 C 3.272405 4.507455 2.741095 2.870874 2.521914 8 C 3.276051 4.295454 2.477044 2.430510 2.823452 9 C 3.184459 3.790349 2.796657 1.453341 2.440281 10 H 3.448070 3.319980 3.921237 1.091390 2.138337 11 H 3.085836 3.331541 3.988522 2.133744 1.091444 12 H 3.972045 5.010459 2.859587 3.433805 3.908824 13 H 3.865875 4.227467 3.397500 2.183634 3.397517 14 C 3.725810 4.744093 4.063114 3.678404 2.445033 15 H 4.431479 5.580831 4.549943 4.601073 3.454335 16 H 4.102572 4.877299 4.741486 4.049346 2.708120 17 C 4.293275 5.635050 3.571811 4.205384 3.776460 18 H 4.939597 6.280084 3.960757 4.858519 4.655780 19 H 4.822285 6.177006 4.289651 4.908302 4.221175 6 7 8 9 10 6 C 0.000000 7 C 1.488405 0.000000 8 C 2.530073 1.477258 0.000000 9 C 2.887073 2.474762 1.350746 0.000000 10 H 3.475334 3.960682 3.392242 2.183668 0.000000 11 H 2.191698 3.497923 3.914112 3.441605 2.491408 12 H 3.498415 2.192108 1.091038 2.134669 4.305208 13 H 3.973920 3.474648 2.137035 1.088127 2.463995 14 C 1.343245 2.490264 3.786074 4.227787 4.572215 15 H 2.139623 2.775510 4.227261 4.927246 5.557130 16 H 2.137572 3.489865 4.667541 4.886554 4.764062 17 C 2.488428 1.342733 2.441851 3.668657 5.292328 18 H 3.488034 2.135462 2.697671 4.029894 5.917923 19 H 2.775658 2.140937 3.453352 4.595007 5.989876 11 12 13 14 15 11 H 0.000000 12 H 4.997669 0.000000 13 H 4.306398 2.498932 0.000000 14 C 2.646096 4.661914 5.313773 0.000000 15 H 3.726152 4.931865 6.009519 1.080104 0.000000 16 H 2.450130 5.614514 5.945236 1.079544 1.799821 17 C 4.661516 2.646854 4.562992 2.952259 2.713553 18 H 5.612752 2.447140 4.744993 4.032820 3.738846 19 H 4.935067 3.726186 5.550337 2.714960 2.101638 16 17 18 19 16 H 0.000000 17 C 4.031115 0.000000 18 H 5.111750 1.080659 0.000000 19 H 3.737345 1.080124 1.801653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670194 0.8760244 0.8263949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5013499558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505868296779E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.003977251 -0.000323666 -0.003976315 2 8 -0.000776056 0.001270954 0.000069078 3 8 -0.002729583 0.000903353 -0.004562085 4 6 0.000189400 -0.000139682 0.000456048 5 6 0.001791266 -0.000283000 0.002330846 6 6 0.001066688 -0.000327208 0.001378577 7 6 0.001348347 -0.000344213 0.001497981 8 6 0.002527548 -0.000636458 0.002879240 9 6 0.000582695 -0.000211581 0.000675301 10 1 -0.000039104 -0.000014269 -0.000038350 11 1 0.000227034 -0.000031058 0.000266254 12 1 0.000360753 -0.000048909 0.000436315 13 1 0.000008245 -0.000004505 0.000012244 14 6 -0.000231402 -0.000220153 -0.000457474 15 1 -0.000106075 -0.000014549 -0.000130125 16 1 -0.000039209 -0.000011416 -0.000079301 17 6 -0.000071323 0.000349423 -0.000519869 18 1 0.000009489 0.000045731 -0.000065376 19 1 -0.000141463 0.000041207 -0.000172991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562085 RMS 0.001301306 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005631735 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63823 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.434296 0.361558 -0.864337 2 8 0 -2.741646 0.541614 -0.349682 3 8 0 -0.750305 -0.772646 -1.373243 4 6 0 -0.519713 -0.359686 1.772616 5 6 0 -0.015949 0.819606 1.342819 6 6 0 1.150401 0.893091 0.442790 7 6 0 1.670805 -0.398055 -0.083800 8 6 0 0.936771 -1.623397 0.291573 9 6 0 -0.039635 -1.617826 1.224031 10 1 0 -1.329937 -0.405026 2.502333 11 1 0 -0.404589 1.769558 1.713926 12 1 0 1.240350 -2.543107 -0.210853 13 1 0 -0.532855 -2.531962 1.548514 14 6 0 1.716592 2.078987 0.164239 15 1 0 2.583663 2.193749 -0.469552 16 1 0 1.357249 3.017577 0.558354 17 6 0 2.781934 -0.485529 -0.832779 18 1 0 3.166401 -1.420564 -1.214450 19 1 0 3.382075 0.365576 -1.119360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416493 0.000000 3 O 1.418890 2.596227 0.000000 4 C 2.882737 3.202105 3.181217 0.000000 5 C 2.663278 3.220444 3.232884 1.352492 0.000000 6 C 2.944787 3.987428 3.112128 2.475312 1.475068 7 C 3.290578 4.519225 2.768530 2.871606 2.522515 8 C 3.301233 4.316160 2.518257 2.431420 2.825077 9 C 3.197550 3.800081 2.822272 1.454076 2.440440 10 H 3.454418 3.320096 3.935887 1.091332 2.137934 11 H 3.112909 3.350845 4.014092 2.133161 1.091407 12 H 4.002231 5.038955 2.906611 3.435010 3.911524 13 H 3.873874 4.234238 3.417476 2.183844 3.397427 14 C 3.733046 4.743787 4.072007 3.679003 2.444747 15 H 4.433597 5.576992 4.553186 4.601988 3.454119 16 H 4.107458 4.873999 4.747488 4.050102 2.707791 17 C 4.300599 5.639001 3.584863 4.207706 3.776870 18 H 4.946206 6.285139 3.973109 4.861631 4.656752 19 H 4.823120 6.174411 4.293782 4.910548 4.220786 6 7 8 9 10 6 C 0.000000 7 C 1.488347 0.000000 8 C 2.530063 1.476880 0.000000 9 C 2.886387 2.474645 1.350140 0.000000 10 H 3.475472 3.961387 3.392618 2.183992 0.000000 11 H 2.191341 3.498232 3.915927 3.442028 2.491318 12 H 3.498971 2.191502 1.091080 2.133869 4.305710 13 H 3.973282 3.474784 2.136631 1.088209 2.463527 14 C 1.343321 2.489851 3.785761 4.227756 4.573657 15 H 2.139700 2.774809 4.226366 4.927273 5.558956 16 H 2.137658 3.489588 4.667614 4.886857 4.765945 17 C 2.487884 1.342843 2.442035 3.670669 5.294991 18 H 3.487649 2.135580 2.698239 4.032836 5.921389 19 H 2.774698 2.141019 3.453442 4.597115 5.992791 11 12 13 14 15 11 H 0.000000 12 H 5.000967 0.000000 13 H 4.306609 2.497950 0.000000 14 C 2.645125 4.661679 5.313857 0.000000 15 H 3.725207 4.930438 6.009794 1.080127 0.000000 16 H 2.448872 5.614851 5.945611 1.079539 1.799827 17 C 4.661014 2.645165 4.565772 2.950549 2.711047 18 H 5.612863 2.444787 4.749071 4.031078 3.736002 19 H 4.933305 3.724622 5.553374 2.712423 2.098077 16 17 18 19 16 H 0.000000 17 C 4.029482 0.000000 18 H 5.110084 1.080638 0.000000 19 H 3.734669 1.080129 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593507 0.8699452 0.8231683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0383051873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578316827580E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.003695601 -0.000256926 -0.003689437 2 8 -0.000712075 0.001166540 0.000067075 3 8 -0.002583077 0.000824935 -0.004232443 4 6 0.000238598 -0.000145569 0.000442531 5 6 0.001586013 -0.000274379 0.002043325 6 6 0.000993510 -0.000287416 0.001261257 7 6 0.001260423 -0.000305871 0.001375805 8 6 0.002287516 -0.000552146 0.002607184 9 6 0.000626625 -0.000199899 0.000687483 10 1 -0.000027693 -0.000013585 -0.000030759 11 1 0.000198649 -0.000030927 0.000232802 12 1 0.000320756 -0.000036393 0.000394681 13 1 0.000021389 -0.000006668 0.000022251 14 6 -0.000203408 -0.000204478 -0.000365677 15 1 -0.000093333 -0.000013412 -0.000109105 16 1 -0.000038389 -0.000011977 -0.000069757 17 6 -0.000058739 0.000279954 -0.000430105 18 1 0.000006207 0.000037628 -0.000056700 19 1 -0.000127370 0.000030590 -0.000150412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232443 RMS 0.001198703 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94145 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.442416 0.361024 -0.872518 2 8 0 -2.744885 0.546751 -0.349333 3 8 0 -0.761857 -0.769012 -1.391945 4 6 0 -0.518197 -0.360479 1.775359 5 6 0 -0.006744 0.817989 1.354529 6 6 0 1.156060 0.891134 0.450177 7 6 0 1.677806 -0.399769 -0.075513 8 6 0 0.950197 -1.626409 0.306750 9 6 0 -0.035776 -1.619111 1.228332 10 1 0 -1.332118 -0.406184 2.500843 11 1 0 -0.391531 1.767923 1.729564 12 1 0 1.263440 -2.548405 -0.185518 13 1 0 -0.531217 -2.532871 1.550727 14 6 0 1.715542 2.078045 0.162250 15 1 0 2.578301 2.193256 -0.477350 16 1 0 1.354510 3.017110 0.553666 17 6 0 2.781909 -0.484123 -0.835331 18 1 0 3.166938 -1.418338 -1.218387 19 1 0 3.374981 0.369048 -1.130389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415853 0.000000 3 O 1.417726 2.598205 0.000000 4 C 2.895859 3.208663 3.202824 0.000000 5 C 2.688812 3.236376 3.260657 1.351839 0.000000 6 C 2.963548 3.996897 3.134948 2.475031 1.474895 7 C 3.309050 4.531123 2.796657 2.872230 2.523027 8 C 3.326434 4.336669 2.559653 2.432195 2.826421 9 C 3.211408 3.810414 2.848809 1.454690 2.440538 10 H 3.461262 3.320768 3.951030 1.091276 2.137581 11 H 3.139196 3.369176 4.039430 2.132660 1.091369 12 H 4.032171 5.066902 2.953563 3.436028 3.913786 13 H 3.882916 4.242008 3.438563 2.184015 3.397327 14 C 3.740535 4.743625 4.081514 3.679417 2.444491 15 H 4.436147 5.573479 4.557211 4.602669 3.453925 16 H 4.112370 4.870638 4.753854 4.050638 2.707494 17 C 4.308199 5.643079 3.598508 4.209714 3.777243 18 H 4.952969 6.290189 3.985872 4.864340 4.657608 19 H 4.824300 6.172064 4.298490 4.912475 4.220477 6 7 8 9 10 6 C 0.000000 7 C 1.488287 0.000000 8 C 2.530014 1.476545 0.000000 9 C 2.885710 2.474504 1.349633 0.000000 10 H 3.475528 3.961981 3.392926 2.184257 0.000000 11 H 2.191034 3.498478 3.917412 3.442353 2.491248 12 H 3.499437 2.190989 1.091112 2.133195 4.306108 13 H 3.972647 3.474847 2.136291 1.088283 2.463120 14 C 1.343384 2.489481 3.785447 4.227600 4.574783 15 H 2.139766 2.774192 4.225562 4.927158 5.560404 16 H 2.137725 3.489334 4.667623 4.886984 4.767432 17 C 2.487417 1.342938 2.442199 3.672363 5.297296 18 H 3.487319 2.135687 2.698755 4.035358 5.924409 19 H 2.773873 2.141085 3.453518 4.598869 5.995298 11 12 13 14 15 11 H 0.000000 12 H 5.003714 0.000000 13 H 4.306777 2.497115 0.000000 14 C 2.644315 4.661477 5.313788 0.000000 15 H 3.724416 4.929236 6.009865 1.080145 0.000000 16 H 2.447828 5.615126 5.945788 1.079534 1.799831 17 C 4.660592 2.643722 4.568090 2.949069 2.708867 18 H 5.612965 2.442779 4.752528 4.029566 3.733530 19 H 4.931814 3.723293 5.555888 2.710225 2.094969 16 17 18 19 16 H 0.000000 17 C 4.028078 0.000000 18 H 5.108646 1.080619 0.000000 19 H 3.732369 1.080135 1.801603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517469 0.8638307 0.8198396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5740128700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644602982669E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.003427430 -0.000192294 -0.003419264 2 8 -0.000652382 0.001062324 0.000065263 3 8 -0.002454167 0.000753350 -0.003925187 4 6 0.000283087 -0.000149720 0.000433937 5 6 0.001395861 -0.000260336 0.001778048 6 6 0.000914661 -0.000251709 0.001140328 7 6 0.001167252 -0.000270792 0.001252043 8 6 0.002068980 -0.000478916 0.002352594 9 6 0.000665411 -0.000190327 0.000700294 10 1 -0.000017288 -0.000013194 -0.000023247 11 1 0.000171477 -0.000029577 0.000200908 12 1 0.000284366 -0.000026318 0.000354793 13 1 0.000032882 -0.000008540 0.000031792 14 6 -0.000169059 -0.000188812 -0.000276056 15 1 -0.000080212 -0.000012112 -0.000089277 16 1 -0.000035992 -0.000012445 -0.000059311 17 6 -0.000039105 0.000217914 -0.000341617 18 1 0.000004996 0.000030144 -0.000046802 19 1 -0.000113338 0.000021359 -0.000129237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925187 RMS 0.001103090 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005943118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24466 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.450652 0.360608 -0.880810 2 8 0 -2.748145 0.551858 -0.348955 3 8 0 -0.773866 -0.765404 -1.410928 4 6 0 -0.516248 -0.361378 1.778306 5 6 0 0.002092 0.816317 1.365637 6 6 0 1.161726 0.889239 0.457456 7 6 0 1.684864 -0.401421 -0.067277 8 6 0 0.963469 -1.629261 0.321706 9 6 0 -0.031317 -1.620440 1.233123 10 1 0 -1.333653 -0.407398 2.499758 11 1 0 -0.379273 1.766175 1.744232 12 1 0 1.285924 -2.553321 -0.160695 13 1 0 -0.528492 -2.533929 1.553835 14 6 0 1.714638 2.077100 0.160654 15 1 0 2.573359 2.192786 -0.484295 16 1 0 1.351759 3.016565 0.549384 17 6 0 2.782018 -0.482963 -0.837537 18 1 0 3.167492 -1.416450 -1.221875 19 1 0 3.368221 0.372081 -1.140807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415251 0.000000 3 O 1.416675 2.600143 0.000000 4 C 2.909514 3.215681 3.225029 0.000000 5 C 2.713790 3.251703 3.288353 1.351273 0.000000 6 C 2.982436 4.006397 3.158357 2.474729 1.474741 7 C 3.327760 4.543089 2.825462 2.872746 2.523460 8 C 3.351657 4.356965 2.601270 2.432852 2.827524 9 C 3.226108 3.821388 2.876364 1.455204 2.440586 10 H 3.468683 3.322067 3.966736 1.091221 2.137270 11 H 3.164540 3.386377 4.064434 2.132230 1.091330 12 H 4.061822 5.094241 3.000411 3.436882 3.915658 13 H 3.893099 4.250830 3.460882 2.184151 3.397218 14 C 3.748339 4.743679 4.091741 3.679650 2.444252 15 H 4.439230 5.570401 4.562176 4.603128 3.453741 16 H 4.117410 4.867341 4.760714 4.050950 2.707205 17 C 4.316130 5.647324 3.612875 4.211410 3.777577 18 H 4.959991 6.295315 3.999239 4.866641 4.658350 19 H 4.825895 6.170031 4.303920 4.914090 4.220241 6 7 8 9 10 6 C 0.000000 7 C 1.488228 0.000000 8 C 2.529936 1.476248 0.000000 9 C 2.885047 2.474333 1.349206 0.000000 10 H 3.475511 3.962468 3.393174 2.184472 0.000000 11 H 2.190772 3.498671 3.918611 3.442595 2.491200 12 H 3.499822 2.190559 1.091135 2.132632 4.306412 13 H 3.972022 3.474843 2.136004 1.088348 2.462761 14 C 1.343435 2.489158 3.785142 4.227333 4.575611 15 H 2.139822 2.773669 4.224858 4.926921 5.561499 16 H 2.137774 3.489106 4.667580 4.886943 4.768534 17 C 2.487024 1.343018 2.442328 3.673736 5.299245 18 H 3.487041 2.135782 2.699194 4.037450 5.926976 19 H 2.773178 2.141136 3.453570 4.600276 5.997409 11 12 13 14 15 11 H 0.000000 12 H 5.005963 0.000000 13 H 4.306903 2.496416 0.000000 14 C 2.643644 4.661315 5.313584 0.000000 15 H 3.723756 4.928259 6.009766 1.080159 0.000000 16 H 2.446959 5.615351 5.945776 1.079531 1.799836 17 C 4.660247 2.642498 4.569967 2.947814 2.707018 18 H 5.613059 2.441080 4.755378 4.028283 3.731435 19 H 4.930583 3.722171 5.557910 2.708362 2.092315 16 17 18 19 16 H 0.000000 17 C 4.026895 0.000000 18 H 5.107432 1.080604 0.000000 19 H 3.730436 1.080142 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442155 0.8576781 0.8163957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1081086274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705189029384E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.003175649 -0.000132568 -0.003168225 2 8 -0.000596992 0.000961163 0.000063948 3 8 -0.002337415 0.000687929 -0.003637569 4 6 0.000321697 -0.000152889 0.000429462 5 6 0.001221314 -0.000242825 0.001535708 6 6 0.000833800 -0.000220435 0.001020801 7 6 0.001072222 -0.000239026 0.001130681 8 6 0.001869406 -0.000414928 0.002114947 9 6 0.000696992 -0.000182334 0.000712593 10 1 -0.000007983 -0.000013040 -0.000015860 11 1 0.000145959 -0.000027322 0.000171059 12 1 0.000251463 -0.000018359 0.000316943 13 1 0.000042712 -0.000010138 0.000040663 14 6 -0.000129889 -0.000173442 -0.000191780 15 1 -0.000067033 -0.000010795 -0.000071027 16 1 -0.000032356 -0.000012703 -0.000048721 17 6 -0.000014098 0.000164526 -0.000257425 18 1 0.000005410 0.000023536 -0.000036584 19 1 -0.000099559 0.000013653 -0.000109613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637569 RMS 0.001014672 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005996121 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54787 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.459003 0.360320 -0.889218 2 8 0 -2.751427 0.556908 -0.348543 3 8 0 -0.786376 -0.761825 -1.430186 4 6 0 -0.513840 -0.362383 1.781496 5 6 0 0.010524 0.814608 1.376104 6 6 0 1.167353 0.887411 0.464567 7 6 0 1.691934 -0.403010 -0.059149 8 6 0 0.976573 -1.631964 0.336400 9 6 0 -0.026227 -1.621824 1.238441 10 1 0 -1.334496 -0.408681 2.499149 11 1 0 -0.367918 1.764349 1.757799 12 1 0 1.307750 -2.557864 -0.136501 13 1 0 -0.524640 -2.535141 1.557919 14 6 0 1.713940 2.076150 0.159497 15 1 0 2.568944 2.192333 -0.490299 16 1 0 1.349110 3.015936 0.545609 17 6 0 2.782313 -0.482042 -0.839345 18 1 0 3.168174 -1.414895 -1.224795 19 1 0 3.361875 0.374690 -1.150532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414686 0.000000 3 O 1.415726 2.602005 0.000000 4 C 2.923755 3.223191 3.247880 0.000000 5 C 2.738169 3.266373 3.315939 1.350781 0.000000 6 C 3.001384 4.015871 3.182314 2.474409 1.474603 7 C 3.346654 4.555069 2.854910 2.873163 2.523823 8 C 3.376887 4.377019 2.643096 2.433407 2.828418 9 C 3.241708 3.833029 2.904994 1.455633 2.440595 10 H 3.476765 3.324065 3.983067 1.091167 2.136995 11 H 3.188802 3.402309 4.088998 2.131864 1.091291 12 H 4.091125 5.120907 3.047088 3.437592 3.917185 13 H 3.904511 4.260745 3.484527 2.184258 3.397099 14 C 3.756520 4.744018 4.102776 3.679719 2.444023 15 H 4.442946 5.567860 4.568217 4.603388 3.453563 16 H 4.122684 4.864229 4.768180 4.051054 2.706913 17 C 4.324444 5.651777 3.628073 4.212807 3.777873 18 H 4.967370 6.300595 4.013372 4.868552 4.658982 19 H 4.827976 6.168375 4.310204 4.915407 4.220067 6 7 8 9 10 6 C 0.000000 7 C 1.488170 0.000000 8 C 2.529837 1.475985 0.000000 9 C 2.884403 2.474132 1.348847 0.000000 10 H 3.475433 3.962853 3.393368 2.184644 0.000000 11 H 2.190554 3.498819 3.919562 3.442768 2.491171 12 H 3.500131 2.190201 1.091148 2.132166 4.306635 13 H 3.971414 3.474780 2.135761 1.088407 2.462440 14 C 1.343475 2.488880 3.784854 4.226975 4.576169 15 H 2.139870 2.773236 4.224255 4.926586 5.562277 16 H 2.137807 3.488904 4.667497 4.886756 4.769283 17 C 2.486701 1.343085 2.442416 3.674805 5.300853 18 H 3.486810 2.135867 2.699549 4.039127 5.929103 19 H 2.772607 2.141176 3.453591 4.601358 5.999145 11 12 13 14 15 11 H 0.000000 12 H 5.007770 0.000000 13 H 4.306986 2.495843 0.000000 14 C 2.643089 4.661190 5.313270 0.000000 15 H 3.723207 4.927490 6.009532 1.080169 0.000000 16 H 2.446233 5.615535 5.945601 1.079528 1.799839 17 C 4.659976 2.641470 4.571436 2.946769 2.705483 18 H 5.613145 2.439659 4.757659 4.027215 3.729699 19 H 4.929593 3.721231 5.559480 2.706812 2.090089 16 17 18 19 16 H 0.000000 17 C 4.025918 0.000000 18 H 5.106426 1.080591 0.000000 19 H 3.728847 1.080148 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367667 0.8514869 0.8128252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6404441946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760541462489E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002941696 -0.000079602 -0.002937309 2 8 -0.000545598 0.000865038 0.000063156 3 8 -0.002228028 0.000627923 -0.003366386 4 6 0.000353675 -0.000155304 0.000427853 5 6 0.001062661 -0.000223403 0.001316777 6 6 0.000753793 -0.000193492 0.000906322 7 6 0.000977930 -0.000210466 0.001014553 8 6 0.001686747 -0.000358815 0.001893804 9 6 0.000719905 -0.000175370 0.000722786 10 1 0.000000161 -0.000013052 -0.000008721 11 1 0.000122446 -0.000024491 0.000143621 12 1 0.000221865 -0.000012266 0.000281311 13 1 0.000050859 -0.000011434 0.000048604 14 6 -0.000087824 -0.000158517 -0.000115046 15 1 -0.000054139 -0.000009546 -0.000054598 16 1 -0.000027843 -0.000012699 -0.000038540 17 6 0.000014317 0.000120088 -0.000179819 18 1 0.000006974 0.000017918 -0.000026713 19 1 -0.000086204 0.000007490 -0.000091655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366386 RMS 0.000933314 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85107 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.467472 0.360163 -0.897751 2 8 0 -2.754729 0.561878 -0.348091 3 8 0 -0.799406 -0.758280 -1.449689 4 6 0 -0.510958 -0.363492 1.784967 5 6 0 0.018525 0.812878 1.385900 6 6 0 1.172904 0.885654 0.471458 7 6 0 1.698976 -0.404532 -0.051181 8 6 0 0.989484 -1.634525 0.350785 9 6 0 -0.020492 -1.623273 1.244312 10 1 0 -1.334613 -0.410049 2.499081 11 1 0 -0.357547 1.762481 1.770160 12 1 0 1.328864 -2.562045 -0.113054 13 1 0 -0.519642 -2.536512 1.563041 14 6 0 1.713508 2.075194 0.158811 15 1 0 2.565154 2.191888 -0.495299 16 1 0 1.346669 3.015224 0.542415 17 6 0 2.782840 -0.481344 -0.840715 18 1 0 3.169084 -1.413656 -1.227062 19 1 0 3.356017 0.376899 -1.159488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414159 0.000000 3 O 1.414871 2.603770 0.000000 4 C 2.938634 3.231215 3.271400 0.000000 5 C 2.761919 3.280344 3.343369 1.350353 0.000000 6 C 3.020340 4.025268 3.206763 2.474078 1.474480 7 C 3.365684 4.567011 2.884940 2.873488 2.524125 8 C 3.402095 4.396788 2.685078 2.433872 2.829136 9 C 3.258251 3.845345 2.934717 1.455992 2.440574 10 H 3.485591 3.326824 4.000062 1.091115 2.136751 11 H 3.211881 3.416857 4.113016 2.131553 1.091252 12 H 4.120017 5.146830 3.093492 3.438177 3.918412 13 H 3.917218 4.271774 3.509547 2.184340 3.396971 14 C 3.765142 4.744704 4.114680 3.679650 2.443800 15 H 4.447388 5.565946 4.575436 4.603482 3.453389 16 H 4.128295 4.861417 4.776343 4.050980 2.706614 17 C 4.333190 5.656470 3.644178 4.213930 3.778130 18 H 4.975191 6.306099 4.028399 4.870100 4.659512 19 H 4.830614 6.167155 4.317452 4.916452 4.219945 6 7 8 9 10 6 C 0.000000 7 C 1.488113 0.000000 8 C 2.529724 1.475750 0.000000 9 C 2.883784 2.473904 1.348544 0.000000 10 H 3.475305 3.963146 3.393515 2.184781 0.000000 11 H 2.190372 3.498930 3.920302 3.442884 2.491159 12 H 3.500372 2.189903 1.091154 2.131782 4.306790 13 H 3.970828 3.474668 2.135558 1.088459 2.462152 14 C 1.343506 2.488644 3.784585 4.226550 4.576499 15 H 2.139913 2.772886 4.223746 4.926181 5.562784 16 H 2.137826 3.488725 4.667383 4.886455 4.769729 17 C 2.486438 1.343140 2.442462 3.675596 5.302145 18 H 3.486622 2.135941 2.699822 4.040424 5.930823 19 H 2.772147 2.141206 3.453582 4.602147 6.000536 11 12 13 14 15 11 H 0.000000 12 H 5.009191 0.000000 13 H 4.307030 2.495379 0.000000 14 C 2.642632 4.661099 5.312876 0.000000 15 H 3.722751 4.926906 6.009200 1.080175 0.000000 16 H 2.445624 5.615681 5.945297 1.079527 1.799843 17 C 4.659769 2.640616 4.572542 2.945914 2.704232 18 H 5.613226 2.438488 4.759431 4.026341 3.728291 19 H 4.928816 3.720453 5.560653 2.705541 2.088252 16 17 18 19 16 H 0.000000 17 C 4.025124 0.000000 18 H 5.105606 1.080580 0.000000 19 H 3.727560 1.080153 1.801554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294129 0.8452594 0.8091185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1711231159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811113488697E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002725992 -0.000034293 -0.002726486 2 8 -0.000497758 0.000775176 0.000062741 3 8 -0.002122108 0.000572495 -0.003108676 4 6 0.000378648 -0.000156831 0.000427635 5 6 0.000920052 -0.000203321 0.001121500 6 6 0.000676826 -0.000170501 0.000799404 7 6 0.000886401 -0.000184916 0.000905506 8 6 0.001519386 -0.000309605 0.001688929 9 6 0.000733274 -0.000168886 0.000729102 10 1 0.000007124 -0.000013152 -0.000001984 11 1 0.000101216 -0.000021408 0.000118863 12 1 0.000195369 -0.000007774 0.000248055 13 1 0.000057328 -0.000012377 0.000055363 14 6 -0.000044970 -0.000144118 -0.000047213 15 1 -0.000041874 -0.000008405 -0.000040124 16 1 -0.000022819 -0.000012422 -0.000029120 17 6 0.000044111 0.000084248 -0.000110406 18 1 0.000009240 0.000013311 -0.000017633 19 1 -0.000073455 0.000002777 -0.000075456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108676 RMS 0.000858649 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851350 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15427 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.476061 0.360138 -0.906421 2 8 0 -2.758045 0.566750 -0.347592 3 8 0 -0.812953 -0.754779 -1.469386 4 6 0 -0.507599 -0.364704 1.788750 5 6 0 0.026076 0.811141 1.395012 6 6 0 1.178346 0.883967 0.478094 7 6 0 1.705953 -0.405986 -0.043415 8 6 0 1.002174 -1.636948 0.364811 9 6 0 -0.014117 -1.624788 1.250747 10 1 0 -1.333983 -0.411512 2.499609 11 1 0 -0.348211 1.760603 1.781249 12 1 0 1.349215 -2.565874 -0.090465 13 1 0 -0.513507 -2.538039 1.569228 14 6 0 1.713395 2.074231 0.158618 15 1 0 2.562070 2.191440 -0.499255 16 1 0 1.344538 3.014434 0.539854 17 6 0 2.783640 -0.480847 -0.841621 18 1 0 3.170307 -1.412702 -1.228622 19 1 0 3.350716 0.378743 -1.167609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413670 0.000000 3 O 1.414101 2.605426 0.000000 4 C 2.954194 3.239764 3.295581 0.000000 5 C 2.785034 3.293588 3.370586 1.349981 0.000000 6 C 3.039270 4.034546 3.231631 2.473744 1.474370 7 C 3.384810 4.578866 2.915465 2.873734 2.524372 8 C 3.427249 4.416226 2.727121 2.434261 2.829704 9 C 3.275758 3.858325 2.965498 1.456291 2.440528 10 H 3.495236 3.330391 4.017739 1.091065 2.136534 11 H 3.233716 3.429949 4.136394 2.131288 1.091214 12 H 4.148435 5.171946 3.139500 3.438656 3.919383 13 H 3.931257 4.283907 3.535938 2.184401 3.396838 14 C 3.774263 4.745790 4.127485 3.679477 2.443586 15 H 4.452634 5.564732 4.583900 4.603445 3.453221 16 H 4.134342 4.859003 4.785267 4.050769 2.706315 17 C 4.342408 5.661431 3.661231 4.214807 3.778349 18 H 4.983525 6.311879 4.044403 4.871328 4.659949 19 H 4.833875 6.166420 4.325747 4.917252 4.219861 6 7 8 9 10 6 C 0.000000 7 C 1.488059 0.000000 8 C 2.529601 1.475541 0.000000 9 C 2.883195 2.473657 1.348288 0.000000 10 H 3.475138 3.963359 3.393625 2.184889 0.000000 11 H 2.190223 3.499013 3.920866 3.442953 2.491159 12 H 3.500551 2.189655 1.091153 2.131470 4.306890 13 H 3.970273 3.474517 2.135387 1.088507 2.461890 14 C 1.343530 2.488444 3.784337 4.226085 4.576644 15 H 2.139950 2.772607 4.223321 4.925733 5.563072 16 H 2.137832 3.488566 4.667249 4.886072 4.769929 17 C 2.486229 1.343185 2.442472 3.676146 5.303154 18 H 3.486471 2.136007 2.700022 4.041388 5.932177 19 H 2.771783 2.141228 3.453545 4.602683 6.001617 11 12 13 14 15 11 H 0.000000 12 H 5.010286 0.000000 13 H 4.307040 2.495012 0.000000 14 C 2.642255 4.661035 5.312434 0.000000 15 H 3.722371 4.926476 6.008807 1.080178 0.000000 16 H 2.445108 5.615795 5.944905 1.079526 1.799847 17 C 4.659617 2.639914 4.573337 2.945222 2.703226 18 H 5.613302 2.437537 4.760760 4.025635 3.727167 19 H 4.928221 3.719814 5.561485 2.704511 2.086751 16 17 18 19 16 H 0.000000 17 C 4.024485 0.000000 18 H 5.104946 1.080572 0.000000 19 H 3.726533 1.080157 1.801540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221682 0.8390016 0.8052687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7004934931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857332660587E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002528234 0.000003285 -0.002534981 2 8 -0.000453013 0.000692204 0.000062417 3 8 -0.002016857 0.000520742 -0.002862161 4 6 0.000396606 -0.000157154 0.000427369 5 6 0.000793471 -0.000183572 0.000949826 6 6 0.000604535 -0.000150929 0.000701629 7 6 0.000799175 -0.000162162 0.000804711 8 6 0.001366104 -0.000266520 0.001500218 9 6 0.000736804 -0.000162373 0.000729946 10 1 0.000012921 -0.000013263 0.000004189 11 1 0.000082475 -0.000018376 0.000096967 12 1 0.000171750 -0.000004616 0.000217313 13 1 0.000062139 -0.000012913 0.000060707 14 6 -0.000003383 -0.000130313 0.000011067 15 1 -0.000030573 -0.000007377 -0.000027644 16 1 -0.000017615 -0.000011900 -0.000020678 17 6 0.000073377 0.000056201 -0.000050185 18 1 0.000011801 0.000009660 -0.000009644 19 1 -0.000061481 -0.000000625 -0.000061066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862161 RMS 0.000790185 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45746 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.484777 0.360243 -0.915244 2 8 0 -2.761371 0.571512 -0.347042 3 8 0 -0.826992 -0.751336 -1.489204 4 6 0 -0.503767 -0.366015 1.792866 5 6 0 0.033175 0.809407 1.403444 6 6 0 1.183660 0.882351 0.484454 7 6 0 1.712836 -0.407372 -0.035885 8 6 0 1.014613 -1.639239 0.378432 9 6 0 -0.007128 -1.626371 1.257736 10 1 0 -1.332601 -0.413077 2.500774 11 1 0 -0.339922 1.758738 1.791045 12 1 0 1.368761 -2.569366 -0.068831 13 1 0 -0.506276 -2.539716 1.576472 14 6 0 1.713641 2.073262 0.158925 15 1 0 2.559748 2.190981 -0.502158 16 1 0 1.342800 3.013576 0.537956 17 6 0 2.784745 -0.480526 -0.842052 18 1 0 3.171908 -1.411998 -1.229457 19 1 0 3.346025 0.380262 -1.174854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413216 0.000000 3 O 1.413407 2.606968 0.000000 4 C 2.970470 3.248836 3.320381 0.000000 5 C 2.807533 3.306098 3.397532 1.349658 0.000000 6 C 3.058154 4.043671 3.256837 2.473413 1.474272 7 C 3.404002 4.590594 2.946384 2.873912 2.524575 8 C 3.452314 4.435288 2.769106 2.434585 2.830148 9 C 3.294226 3.871932 2.997257 1.456541 2.440465 10 H 3.505761 3.334795 4.036086 1.091015 2.136339 11 H 3.254302 3.441560 4.159056 2.131063 1.091177 12 H 4.176326 5.196200 3.184969 3.439045 3.920139 13 H 3.946628 4.297103 3.563641 2.184446 3.396700 14 C 3.783933 4.747314 4.141196 3.679231 2.443383 15 H 4.458746 5.564265 4.593637 4.603313 3.453061 16 H 4.140912 4.857068 4.794991 4.050463 2.706020 17 C 4.352134 5.666676 3.679238 4.215474 3.778533 18 H 4.992422 6.317971 4.061421 4.872279 4.660306 19 H 4.837814 6.166209 4.335136 4.917845 4.219805 6 7 8 9 10 6 C 0.000000 7 C 1.488007 0.000000 8 C 2.529473 1.475354 0.000000 9 C 2.882643 2.473396 1.348072 0.000000 10 H 3.474946 3.963503 3.393703 2.184972 0.000000 11 H 2.190100 3.499075 3.921287 3.442984 2.491166 12 H 3.500676 2.189450 1.091147 2.131218 4.306948 13 H 3.969751 3.474340 2.135243 1.088549 2.461654 14 C 1.343547 2.488272 3.784109 4.225603 4.576650 15 H 2.139984 2.772383 4.222968 4.925267 5.563191 16 H 2.137828 3.488424 4.667102 4.885642 4.769945 17 C 2.486066 1.343222 2.442450 3.676497 5.303920 18 H 3.486353 2.136066 2.700160 4.042073 5.933217 19 H 2.771501 2.141244 3.453485 4.603011 6.002430 11 12 13 14 15 11 H 0.000000 12 H 5.011110 0.000000 13 H 4.307020 2.494727 0.000000 14 C 2.641943 4.660988 5.311971 0.000000 15 H 3.722056 4.926167 6.008385 1.080178 0.000000 16 H 2.444668 5.615880 5.944463 1.079527 1.799851 17 C 4.659512 2.639344 4.573876 2.944665 2.702424 18 H 5.613373 2.436779 4.761724 4.025070 3.726280 19 H 4.927774 3.719297 5.562040 2.703681 2.085534 16 17 18 19 16 H 0.000000 17 C 4.023975 0.000000 18 H 5.104419 1.080564 0.000000 19 H 3.725717 1.080161 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150466 0.8327221 0.8012713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2291004095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899593147489E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002347623 0.000033652 -0.002361541 2 8 -0.000410979 0.000616286 0.000061873 3 8 -0.001910595 0.000471827 -0.002625478 4 6 0.000407810 -0.000155907 0.000425798 5 6 0.000682709 -0.000164907 0.000801358 6 6 0.000538097 -0.000134196 0.000613890 7 6 0.000717444 -0.000141977 0.000712769 8 6 0.001225915 -0.000228952 0.001327665 9 6 0.000730771 -0.000155431 0.000724081 10 1 0.000017595 -0.000013312 0.000009645 11 1 0.000066327 -0.000015631 0.000078008 12 1 0.000150770 -0.000002513 0.000189198 13 1 0.000065350 -0.000013017 0.000064484 14 6 0.000035089 -0.000117179 0.000059657 15 1 -0.000020501 -0.000006462 -0.000017109 16 1 -0.000012527 -0.000011185 -0.000013312 17 6 0.000100469 0.000034961 0.000000400 18 1 0.000014329 0.000006861 -0.000002886 19 1 -0.000050448 -0.000002918 -0.000048502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625478 RMS 0.000727382 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445258 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76065 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.493626 0.360472 -0.924236 2 8 0 -2.764698 0.576151 -0.346439 3 8 0 -0.841483 -0.747970 -1.509057 4 6 0 -0.499479 -0.367421 1.797327 5 6 0 0.039838 0.807685 1.411223 6 6 0 1.188836 0.880804 0.490531 7 6 0 1.719603 -0.408690 -0.028611 8 6 0 1.026775 -1.641401 0.391609 9 6 0 0.000434 -1.628017 1.265251 10 1 0 -1.330476 -0.414746 2.502600 11 1 0 -0.332654 1.756906 1.799579 12 1 0 1.387474 -2.572539 -0.048226 13 1 0 -0.498016 -2.541528 1.584727 14 6 0 1.714274 2.072288 0.159727 15 1 0 2.558215 2.190504 -0.504028 16 1 0 1.341516 3.012661 0.536730 17 6 0 2.786174 -0.480350 -0.842011 18 1 0 3.173925 -1.411504 -1.229576 19 1 0 3.341980 0.381499 -1.181201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412795 0.000000 3 O 1.412781 2.608397 0.000000 4 C 2.987485 3.258417 3.345737 0.000000 5 C 2.829467 3.317892 3.424153 1.349375 0.000000 6 C 3.076998 4.052624 3.282294 2.473093 1.474184 7 C 3.423243 4.602160 2.977581 2.874035 2.524738 8 C 3.477264 4.453933 2.810896 2.434855 2.830491 9 C 3.313632 3.886111 3.029866 1.456750 2.440390 10 H 3.517213 3.340044 4.055064 1.090966 2.136165 11 H 3.273691 3.451726 4.180955 2.130869 1.091142 12 H 4.203652 5.219551 3.229757 3.439361 3.920719 13 H 3.963300 4.311285 3.592537 2.184478 3.396560 14 C 3.794195 4.749297 4.155790 3.678942 2.443195 15 H 4.465760 5.564564 4.604635 4.603120 3.452912 16 H 4.148078 4.855672 4.805525 4.050101 2.705739 17 C 4.362388 5.672210 3.698171 4.215966 3.778685 18 H 5.001916 6.324393 4.079447 4.873002 4.660593 19 H 4.842475 6.166542 4.345636 4.918264 4.219768 6 7 8 9 10 6 C 0.000000 7 C 1.487957 0.000000 8 C 2.529341 1.475185 0.000000 9 C 2.882129 2.473131 1.347889 0.000000 10 H 3.474738 3.963590 3.393759 2.185036 0.000000 11 H 2.189998 3.499120 3.921596 3.442986 2.491176 12 H 3.500756 2.189278 1.091136 2.131015 4.306976 13 H 3.969269 3.474147 2.135123 1.088587 2.461439 14 C 1.343559 2.488123 3.783901 4.225126 4.576559 15 H 2.140015 2.772202 4.222673 4.924804 5.563188 16 H 2.137817 3.488295 4.666948 4.885195 4.769832 17 C 2.485940 1.343253 2.442405 3.676688 5.304482 18 H 3.486262 2.136119 2.700250 4.042534 5.933995 19 H 2.771286 2.141255 3.453408 4.603174 6.003020 11 12 13 14 15 11 H 0.000000 12 H 5.011718 0.000000 13 H 4.306976 2.494508 0.000000 14 C 2.641683 4.660951 5.311512 0.000000 15 H 3.721792 4.925949 6.007960 1.080177 0.000000 16 H 2.444289 5.615937 5.944005 1.079528 1.799854 17 C 4.659442 2.638885 4.574212 2.944217 2.701789 18 H 5.613439 2.436186 4.762396 4.024618 3.725585 19 H 4.927446 3.718880 5.562376 2.703014 2.084551 16 17 18 19 16 H 0.000000 17 C 4.023567 0.000000 18 H 5.103998 1.080558 0.000000 19 H 3.725071 1.080164 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080614 0.8264317 0.7971243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7576125511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938252301813E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002183131 0.000057759 -0.002204567 2 8 -0.000371333 0.000547272 0.000060808 3 8 -0.001802649 0.000424963 -0.002398243 4 6 0.000412747 -0.000152827 0.000422001 5 6 0.000587295 -0.000147808 0.000675240 6 6 0.000478245 -0.000119732 0.000536532 7 6 0.000642080 -0.000124122 0.000629910 8 6 0.001098020 -0.000196342 0.001171154 9 6 0.000715888 -0.000147798 0.000710829 10 1 0.000021228 -0.000013244 0.000014290 11 1 0.000052798 -0.000013331 0.000061988 12 1 0.000132204 -0.000001218 0.000163790 13 1 0.000067062 -0.000012698 0.000066628 14 6 0.000069034 -0.000104820 0.000098855 15 1 -0.000011862 -0.000005646 -0.000008452 16 1 -0.000007787 -0.000010337 -0.000007037 17 6 0.000124084 0.000019446 0.000041399 18 1 0.000016570 0.000004795 0.000002594 19 1 -0.000040494 -0.000004312 -0.000037718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398243 RMS 0.000669715 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203292 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06385 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.502618 0.360820 -0.933420 2 8 0 -2.768019 0.580662 -0.345781 3 8 0 -0.856373 -0.744703 -1.528849 4 6 0 -0.494756 -0.368913 1.802134 5 6 0 0.046096 0.805981 1.418400 6 6 0 1.193875 0.879323 0.496334 7 6 0 1.726241 -0.409941 -0.021606 8 6 0 1.038640 -1.643439 0.404315 9 6 0 0.008513 -1.629715 1.273243 10 1 0 -1.327634 -0.416515 2.505091 11 1 0 -0.326336 1.755116 1.806929 12 1 0 1.405342 -2.575415 -0.028698 13 1 0 -0.488826 -2.543456 1.593909 14 6 0 1.715306 2.071314 0.161010 15 1 0 2.557468 2.190011 -0.504912 16 1 0 1.340727 3.011701 0.536170 17 6 0 2.787935 -0.480292 -0.841515 18 1 0 3.176378 -1.411177 -1.229016 19 1 0 3.338599 0.382499 -1.186655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412406 0.000000 3 O 1.412214 2.609719 0.000000 4 C 3.005255 3.268480 3.371563 0.000000 5 C 2.850919 3.329016 3.450413 1.349129 0.000000 6 C 3.095822 4.061398 3.307921 2.472788 1.474104 7 C 3.442529 4.613540 3.008944 2.874115 2.524870 8 C 3.502082 4.472127 2.852354 2.435080 2.830754 9 C 3.333933 3.900786 3.063167 1.456924 2.440307 10 H 3.529621 3.346124 4.074613 1.090917 2.136007 11 H 3.291993 3.460538 4.202077 2.130701 1.091108 12 H 4.230393 5.241975 3.273731 3.439617 3.921158 13 H 3.981204 4.326341 3.622461 2.184498 3.396421 14 C 3.805076 4.751746 4.171224 3.678637 2.443023 15 H 4.473685 5.565621 4.616850 4.602893 3.452776 16 H 4.155897 4.854851 4.816858 4.049717 2.705476 17 C 4.373187 5.678028 3.717973 4.216319 3.778809 18 H 5.012021 6.331144 4.098434 4.873542 4.660823 19 H 4.847884 6.167424 4.357232 4.918546 4.219743 6 7 8 9 10 6 C 0.000000 7 C 1.487910 0.000000 8 C 2.529208 1.475032 0.000000 9 C 2.881656 2.472867 1.347734 0.000000 10 H 3.474523 3.963634 3.393796 2.185084 0.000000 11 H 2.189912 3.499155 3.921818 3.442967 2.491186 12 H 3.500799 2.189133 1.091123 2.130852 4.306982 13 H 3.968825 3.473946 2.135022 1.088621 2.461246 14 C 1.343568 2.487990 3.783711 4.224668 4.576406 15 H 2.140043 2.772052 4.222424 4.924359 5.563103 16 H 2.137800 3.488176 4.666794 4.884753 4.769639 17 C 2.485845 1.343278 2.442343 3.676760 5.304880 18 H 3.486193 2.136168 2.700304 4.042825 5.934563 19 H 2.771124 2.141261 3.453320 4.603214 6.003428 11 12 13 14 15 11 H 0.000000 12 H 5.012158 0.000000 13 H 4.306913 2.494343 0.000000 14 C 2.641465 4.660918 5.311074 0.000000 15 H 3.721569 4.925795 6.007551 1.080175 0.000000 16 H 2.443959 5.615969 5.943555 1.079529 1.799858 17 C 4.659398 2.638518 4.574397 2.943855 2.701284 18 H 5.613500 2.435730 4.762844 4.024258 3.725041 19 H 4.927208 3.718548 5.562548 2.702476 2.083756 16 17 18 19 16 H 0.000000 17 C 4.023238 0.000000 18 H 5.103660 1.080552 0.000000 19 H 3.724557 1.080167 1.801495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012231 0.8201422 0.7928278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2867365576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973630913052E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.002033500 0.000076630 -0.002062336 2 8 -0.000333868 0.000484810 0.000058985 3 8 -0.001693255 0.000379624 -0.002180872 4 6 0.000412083 -0.000147847 0.000415438 5 6 0.000506542 -0.000132510 0.000570224 6 6 0.000425334 -0.000107033 0.000469440 7 6 0.000573600 -0.000108353 0.000556051 8 6 0.000981765 -0.000168162 0.001030420 9 6 0.000693202 -0.000139361 0.000690116 10 1 0.000023907 -0.000013022 0.000018059 11 1 0.000041792 -0.000011537 0.000048811 12 1 0.000115826 -0.000000495 0.000141105 13 1 0.000067396 -0.000012006 0.000067174 14 6 0.000097505 -0.000093323 0.000129264 15 1 -0.000004737 -0.000004921 -0.000001523 16 1 -0.000003565 -0.000009417 -0.000001832 17 6 0.000143332 0.000008609 0.000073278 18 1 0.000018356 0.000003330 0.000006832 19 1 -0.000031714 -0.000005016 -0.000028635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180872 RMS 0.000616714 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36705 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.511763 0.361278 -0.942820 2 8 0 -2.771324 0.585038 -0.345071 3 8 0 -0.871602 -0.741562 -1.548486 4 6 0 -0.489626 -0.370479 1.807280 5 6 0 0.052000 0.804298 1.425045 6 6 0 1.198788 0.877906 0.501885 7 6 0 1.732746 -0.411126 -0.014866 8 6 0 1.050195 -1.645358 0.416534 9 6 0 0.017040 -1.631453 1.281651 10 1 0 -1.324111 -0.418376 2.508234 11 1 0 -0.320864 1.753371 1.813223 12 1 0 1.422371 -2.578014 -0.010264 13 1 0 -0.478825 -2.545474 1.603901 14 6 0 1.716736 2.070345 0.162749 15 1 0 2.557475 2.189503 -0.504883 16 1 0 1.340451 3.010709 0.536258 17 6 0 2.790025 -0.480323 -0.840594 18 1 0 3.179259 -1.410979 -1.227836 19 1 0 3.335880 0.383304 -1.191243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412043 0.000000 3 O 1.411699 2.610943 0.000000 4 C 3.023786 3.278990 3.397761 0.000000 5 C 2.872004 3.339543 3.476293 1.348912 0.000000 6 C 3.114669 4.070000 3.333648 2.472502 1.474031 7 C 3.461870 4.624719 3.040363 2.874162 2.524977 8 C 3.526764 4.489847 2.893347 2.435270 2.830955 9 C 3.355069 3.915869 3.096977 1.457070 2.440219 10 H 3.543000 3.353001 4.094655 1.090870 2.135864 11 H 3.309371 3.468140 4.222451 2.130552 1.091076 12 H 4.256553 5.263466 3.316775 3.439827 3.921488 13 H 4.000245 4.342137 3.653207 2.184510 3.396283 14 C 3.816595 4.754651 4.187438 3.678334 2.442870 15 H 4.482509 5.567400 4.630206 4.602654 3.452654 16 H 4.164407 4.854619 4.828963 4.049335 2.705236 17 C 4.384532 5.684113 3.738565 4.216565 3.778910 18 H 5.022730 6.338202 4.118302 4.873940 4.661007 19 H 4.854054 6.168845 4.369879 4.918722 4.219724 6 7 8 9 10 6 C 0.000000 7 C 1.487866 0.000000 8 C 2.529077 1.474894 0.000000 9 C 2.881223 2.472611 1.347602 0.000000 10 H 3.474307 3.963643 3.393822 2.185120 0.000000 11 H 2.189837 3.499181 3.921977 3.442932 2.491191 12 H 3.500810 2.189009 1.091108 2.130722 4.306975 13 H 3.968421 3.473745 2.134936 1.088652 2.461071 14 C 1.343575 2.487870 3.783535 4.224241 4.576220 15 H 2.140069 2.771923 4.222210 4.923943 5.562968 16 H 2.137779 3.488063 4.666642 4.884332 4.769404 17 C 2.485774 1.343300 2.442271 3.676747 5.305149 18 H 3.486143 2.136212 2.700333 4.042990 5.934966 19 H 2.771006 2.141265 3.453226 4.603167 6.003694 11 12 13 14 15 11 H 0.000000 12 H 5.012471 0.000000 13 H 4.306836 2.494220 0.000000 14 C 2.641279 4.660882 5.310668 0.000000 15 H 3.721378 4.925680 6.007170 1.080172 0.000000 16 H 2.443667 5.615979 5.943131 1.079530 1.799861 17 C 4.659374 2.638225 4.574472 2.943561 2.700880 18 H 5.613556 2.435387 4.763129 4.023967 3.724613 19 H 4.927035 3.718284 5.562603 2.702041 2.083112 16 17 18 19 16 H 0.000000 17 C 4.022971 0.000000 18 H 5.103388 1.080546 0.000000 19 H 3.724144 1.080169 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945394 0.8138655 0.7883839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8171406910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100601626786E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001897416 0.000091228 -0.001933111 2 8 -0.000298437 0.000428447 0.000056247 3 8 -0.001583291 0.000335523 -0.001974344 4 6 0.000406581 -0.000141083 0.000405977 5 6 0.000439468 -0.000119021 0.000484635 6 6 0.000379395 -0.000095711 0.000412224 7 6 0.000512219 -0.000094439 0.000490903 8 6 0.000876477 -0.000143885 0.000904893 9 6 0.000664038 -0.000130153 0.000662486 10 1 0.000025743 -0.000012636 0.000020954 11 1 0.000033143 -0.000010220 0.000038315 12 1 0.000101416 -0.000000153 0.000121089 13 1 0.000066506 -0.000011026 0.000066254 14 6 0.000120052 -0.000082733 0.000151671 15 1 0.000000871 -0.000004280 0.000003812 16 1 0.000000049 -0.000008475 0.000002389 17 6 0.000157741 0.000001491 0.000096813 18 1 0.000019592 0.000002342 0.000009913 19 1 -0.000024147 -0.000005216 -0.000021120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974344 RMS 0.000567986 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67025 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.521073 0.361840 -0.952460 2 8 0 -2.774605 0.589276 -0.344313 3 8 0 -0.887110 -0.738577 -1.567879 4 6 0 -0.484122 -0.372105 1.812751 5 6 0 0.057615 0.802640 1.431248 6 6 0 1.203598 0.876550 0.507219 7 6 0 1.739122 -0.412245 -0.008382 8 6 0 1.061434 -1.647164 0.428262 9 6 0 0.025941 -1.633215 1.290401 10 1 0 -1.319954 -0.420318 2.512003 11 1 0 -0.316099 1.751670 1.818625 12 1 0 1.438577 -2.580360 0.007083 13 1 0 -0.468149 -2.547554 1.614565 14 6 0 1.718551 2.069385 0.164913 15 1 0 2.558175 2.188987 -0.504033 16 1 0 1.340688 3.009698 0.536963 17 6 0 2.792428 -0.480418 -0.839286 18 1 0 3.182542 -1.410872 -1.226110 19 1 0 3.333802 0.383956 -1.195009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411705 0.000000 3 O 1.411229 2.612076 0.000000 4 C 3.043081 3.289908 3.424231 0.000000 5 C 2.892858 3.349569 3.501802 1.348721 0.000000 6 C 3.133596 4.078448 3.359423 2.472236 1.473964 7 C 3.481288 4.635691 3.071745 2.874187 2.525064 8 C 3.551315 4.507076 2.933758 2.435432 2.831108 9 C 3.376970 3.931261 3.131103 1.457193 2.440129 10 H 3.557349 3.360630 4.115104 1.090822 2.135732 11 H 3.326034 3.474725 4.242145 2.130419 1.091046 12 H 4.282149 5.284030 3.358793 3.440000 3.921733 13 H 4.020304 4.358514 3.684545 2.184516 3.396149 14 C 3.828759 4.757992 4.204365 3.678044 2.442736 15 H 4.492195 5.569841 4.644608 4.602418 3.452546 16 H 4.173633 4.854970 4.841798 4.048970 2.705019 17 C 4.396419 5.690439 3.759853 4.216730 3.778990 18 H 5.034023 6.345530 4.138943 4.874231 4.661154 19 H 4.860981 6.170777 4.383516 4.918820 4.219708 6 7 8 9 10 6 C 0.000000 7 C 1.487825 0.000000 8 C 2.528948 1.474769 0.000000 9 C 2.880828 2.472366 1.347489 0.000000 10 H 3.474096 3.963628 3.393838 2.185146 0.000000 11 H 2.189771 3.499202 3.922089 3.442885 2.491191 12 H 3.500797 2.188901 1.091093 2.130618 4.306960 13 H 3.968052 3.473549 2.134863 1.088679 2.460914 14 C 1.343579 2.487759 3.783371 4.223849 4.576021 15 H 2.140093 2.771809 4.222021 4.923558 5.562808 16 H 2.137755 3.487957 4.666494 4.883940 4.769152 17 C 2.485723 1.343318 2.442194 3.676678 5.305322 18 H 3.486108 2.136253 2.700347 4.043068 5.935247 19 H 2.770921 2.141267 3.453131 4.603063 6.003853 11 12 13 14 15 11 H 0.000000 12 H 5.012690 0.000000 13 H 4.306749 2.494129 0.000000 14 C 2.641118 4.660840 5.310299 0.000000 15 H 3.721214 4.925587 6.006822 1.080168 0.000000 16 H 2.443406 5.615969 5.942740 1.079532 1.799865 17 C 4.659361 2.637993 4.574472 2.943319 2.700554 18 H 5.613605 2.435135 4.763299 4.023730 3.724273 19 H 4.926907 3.718074 5.562579 2.701685 2.082590 16 17 18 19 16 H 0.000000 17 C 4.022750 0.000000 18 H 5.103164 1.080539 0.000000 19 H 3.723809 1.080170 1.801458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880137 0.8076123 0.7837960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3493968954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103566687507E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001773573 0.000102327 -0.001815275 2 8 -0.000264915 0.000377708 0.000052528 3 8 -0.001474051 0.000292601 -0.001779894 4 6 0.000397117 -0.000132812 0.000393902 5 6 0.000384882 -0.000107175 0.000416482 6 6 0.000340149 -0.000085448 0.000364186 7 6 0.000457802 -0.000082144 0.000433952 8 6 0.000781503 -0.000123003 0.000793748 9 6 0.000629790 -0.000120331 0.000628935 10 1 0.000026856 -0.000012096 0.000023032 11 1 0.000026606 -0.000009291 0.000030273 12 1 0.000088757 -0.000000045 0.000103602 13 1 0.000064561 -0.000009863 0.000064066 14 6 0.000136711 -0.000073060 0.000167050 15 1 0.000005053 -0.000003708 0.000007736 16 1 0.000003016 -0.000007553 0.000005704 17 6 0.000167264 -0.000002757 0.000113021 18 1 0.000020250 0.000001713 0.000011960 19 1 -0.000017777 -0.000005063 -0.000015012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815275 RMS 0.000523213 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97346 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.530561 0.362498 -0.962369 2 8 0 -2.777852 0.593372 -0.343514 3 8 0 -0.902839 -0.735779 -1.586949 4 6 0 -0.478274 -0.373776 1.818529 5 6 0 0.063018 0.801007 1.437113 6 6 0 1.208334 0.875252 0.512382 7 6 0 1.745379 -0.413301 -0.002132 8 6 0 1.072357 -1.648860 0.439503 9 6 0 0.035135 -1.634983 1.299412 10 1 0 -1.315211 -0.422325 2.516362 11 1 0 -0.311880 1.750008 1.823330 12 1 0 1.453988 -2.582475 0.023367 13 1 0 -0.456943 -2.549665 1.625742 14 6 0 1.720725 2.068443 0.167467 15 1 0 2.559492 2.188472 -0.502469 16 1 0 1.341421 3.008678 0.538246 17 6 0 2.795121 -0.480552 -0.837634 18 1 0 3.186181 -1.410822 -1.223925 19 1 0 3.332334 0.384490 -1.198012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411389 0.000000 3 O 1.410797 2.613130 0.000000 4 C 3.063136 3.301191 3.450881 0.000000 5 C 2.913639 3.359209 3.526973 1.348551 0.000000 6 C 3.152673 4.086770 3.385212 2.471991 1.473903 7 C 3.500814 4.646455 3.103013 2.874195 2.525135 8 C 3.575750 4.523807 2.973486 2.435572 2.831226 9 C 3.399557 3.946855 3.165350 1.457297 2.440038 10 H 3.572659 3.368954 4.135875 1.090776 2.135611 11 H 3.342227 3.480522 4.261264 2.130298 1.091016 12 H 4.307212 5.303685 3.399711 3.440144 3.921916 13 H 4.041246 4.375302 3.716233 2.184517 3.396018 14 C 3.841566 4.761735 4.221933 3.677775 2.442619 15 H 4.502690 5.572867 4.659944 4.602192 3.452452 16 H 4.183586 4.855884 4.855318 4.048631 2.704827 17 C 4.408834 5.696972 3.781735 4.216837 3.779055 18 H 5.045863 6.353079 4.160235 4.874446 4.661273 19 H 4.868650 6.173181 4.398064 4.918864 4.219692 6 7 8 9 10 6 C 0.000000 7 C 1.487787 0.000000 8 C 2.528823 1.474655 0.000000 9 C 2.880467 2.472136 1.347392 0.000000 10 H 3.473892 3.963597 3.393849 2.185164 0.000000 11 H 2.189711 3.499219 3.922168 3.442830 2.491184 12 H 3.500765 2.188807 1.091076 2.130534 4.306940 13 H 3.967717 3.473362 2.134800 1.088704 2.460773 14 C 1.343583 2.487654 3.783216 4.223491 4.575821 15 H 2.140116 2.771704 4.221848 4.923206 5.562637 16 H 2.137730 3.487855 4.666349 4.883579 4.768901 17 C 2.485687 1.343334 2.442118 3.676574 5.305423 18 H 3.486083 2.136291 2.700353 4.043089 5.935436 19 H 2.770861 2.141268 3.453037 4.602925 6.003932 11 12 13 14 15 11 H 0.000000 12 H 5.012841 0.000000 13 H 4.306655 2.494061 0.000000 14 C 2.640978 4.660789 5.309964 0.000000 15 H 3.721071 4.925503 6.006505 1.080163 0.000000 16 H 2.443173 5.615939 5.942385 1.079533 1.799868 17 C 4.659355 2.637810 4.574425 2.943116 2.700287 18 H 5.613648 2.434954 4.763394 4.023533 3.723997 19 H 4.926809 3.717907 5.562506 2.701391 2.082166 16 17 18 19 16 H 0.000000 17 C 4.022564 0.000000 18 H 5.102977 1.080533 0.000000 19 H 3.723532 1.080171 1.801438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816453 0.8013918 0.7790691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8839502804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106281781493E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001660766 0.000110459 -0.001707370 2 8 -0.000233161 0.000332116 0.000047820 3 8 -0.001366980 0.000251022 -0.001598728 4 6 0.000384569 -0.000123445 0.000379739 5 6 0.000341441 -0.000096696 0.000363603 6 6 0.000307070 -0.000076031 0.000324449 7 6 0.000409970 -0.000071237 0.000384547 8 6 0.000696067 -0.000105023 0.000695871 9 6 0.000591892 -0.000110100 0.000590813 10 1 0.000027370 -0.000011424 0.000024389 11 1 0.000021890 -0.000008623 0.000024408 12 1 0.000077662 -0.000000075 0.000088452 13 1 0.000061749 -0.000008626 0.000060865 14 6 0.000147889 -0.000064259 0.000176435 15 1 0.000007963 -0.000003194 0.000010427 16 1 0.000005361 -0.000006674 0.000008237 17 6 0.000172185 -0.000004848 0.000123042 18 1 0.000020364 0.000001342 0.000013132 19 1 -0.000012533 -0.000004682 -0.000010132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707370 RMS 0.000482143 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27668 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.540236 0.363243 -0.972571 2 8 0 -2.781052 0.597325 -0.342681 3 8 0 -0.918735 -0.733203 -1.605630 4 6 0 -0.472113 -0.375475 1.824596 5 6 0 0.068293 0.799402 1.442754 6 6 0 1.213030 0.874011 0.517425 7 6 0 1.751528 -0.414293 0.003909 8 6 0 1.082963 -1.650450 0.450266 9 6 0 0.044544 -1.636740 1.308600 10 1 0 -1.309932 -0.424380 2.521273 11 1 0 -0.308033 1.748381 1.827552 12 1 0 1.468631 -2.584378 0.038624 13 1 0 -0.445358 -2.551779 1.637269 14 6 0 1.723229 2.067524 0.170374 15 1 0 2.561333 2.187969 -0.500309 16 1 0 1.342622 3.007662 0.540068 17 6 0 2.798075 -0.480705 -0.835683 18 1 0 3.190121 -1.410802 -1.221371 19 1 0 3.331432 0.384941 -1.200317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411091 0.000000 3 O 1.410398 2.614110 0.000000 4 C 3.083948 3.312798 3.477628 0.000000 5 C 2.934518 3.368587 3.551865 1.348398 0.000000 6 C 3.171978 4.095000 3.411000 2.471764 1.473846 7 C 3.520481 4.657014 3.134106 2.874193 2.525194 8 C 3.600083 4.540030 3.012448 2.435694 2.831317 9 C 3.422748 3.962546 3.199535 1.457386 2.439948 10 H 3.588918 3.377915 4.156891 1.090730 2.135498 11 H 3.358217 3.485781 4.279948 2.130186 1.090987 12 H 4.331775 5.322446 3.439468 3.440267 3.922052 13 H 4.062927 4.392326 3.748026 2.184515 3.395892 14 C 3.855010 4.765843 4.240075 3.677529 2.442519 15 H 4.513926 5.576385 4.676094 4.601981 3.452370 16 H 4.194270 4.857331 4.869479 4.048320 2.704657 17 C 4.421756 5.703670 3.804109 4.216905 3.779107 18 H 5.058203 6.360784 4.182044 4.874605 4.661370 19 H 4.877037 6.176010 4.413438 4.918870 4.219676 6 7 8 9 10 6 C 0.000000 7 C 1.487752 0.000000 8 C 2.528702 1.474550 0.000000 9 C 2.880137 2.471921 1.347308 0.000000 10 H 3.473696 3.963554 3.393857 2.185177 0.000000 11 H 2.189654 3.499231 3.922223 3.442769 2.491172 12 H 3.500720 2.188723 1.091060 2.130465 4.306919 13 H 3.967409 3.473186 2.134744 1.088725 2.460646 14 C 1.343585 2.487554 3.783069 4.223164 4.575629 15 H 2.140138 2.771604 4.221686 4.922884 5.562465 16 H 2.137703 3.487757 4.666208 4.883249 4.768661 17 C 2.485664 1.343348 2.442044 3.676452 5.305473 18 H 3.486068 2.136327 2.700355 4.043076 5.935562 19 H 2.770822 2.141268 3.452948 4.602770 6.003956 11 12 13 14 15 11 H 0.000000 12 H 5.012943 0.000000 13 H 4.306557 2.494009 0.000000 14 C 2.640855 4.660727 5.309662 0.000000 15 H 3.720945 4.925419 6.006217 1.080158 0.000000 16 H 2.442963 5.615892 5.942062 1.079534 1.799871 17 C 4.659350 2.637664 4.574351 2.942944 2.700064 18 H 5.613684 2.434830 4.763440 4.023366 3.723769 19 H 4.926729 3.717775 5.562405 2.701147 2.081820 16 17 18 19 16 H 0.000000 17 C 4.022405 0.000000 18 H 5.102817 1.080525 0.000000 19 H 3.723301 1.080171 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754297 0.7952117 0.7742102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4211215427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108768577818E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001557848 0.000115966 -0.001608183 2 8 -0.000203101 0.000291239 0.000042225 3 8 -0.001263472 0.000211038 -0.001431842 4 6 0.000369846 -0.000113404 0.000364222 5 6 0.000307655 -0.000087281 0.000323702 6 6 0.000279469 -0.000067320 0.000292003 7 6 0.000368134 -0.000061496 0.000341931 8 6 0.000619391 -0.000089500 0.000609953 9 6 0.000551696 -0.000099722 0.000549625 10 1 0.000027415 -0.000010650 0.000025167 11 1 0.000018696 -0.000008083 0.000020425 12 1 0.000067910 -0.000000166 0.000075397 13 1 0.000058262 -0.000007415 0.000056928 14 6 0.000154268 -0.000056245 0.000180909 15 1 0.000009800 -0.000002729 0.000012078 16 1 0.000007135 -0.000005850 0.000010104 17 6 0.000173041 -0.000005365 0.000128058 18 1 0.000019994 0.000001147 0.000013581 19 1 -0.000008292 -0.000004165 -0.000006284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608183 RMS 0.000444570 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596539 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57990 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.550109 0.364065 -0.983090 2 8 0 -2.784194 0.601132 -0.341825 3 8 0 -0.934749 -0.730882 -1.623873 4 6 0 -0.465666 -0.377183 1.830937 5 6 0 0.073530 0.797829 1.448289 6 6 0 1.217721 0.872828 0.522402 7 6 0 1.757584 -0.415219 0.009767 8 6 0 1.093251 -1.651934 0.460563 9 6 0 0.054086 -1.638466 1.317884 10 1 0 -1.304162 -0.426462 2.526701 11 1 0 -0.304373 1.746782 1.831517 12 1 0 1.482530 -2.586085 0.052891 13 1 0 -0.433543 -2.553865 1.648982 14 6 0 1.726029 2.066638 0.173594 15 1 0 2.563598 2.187491 -0.497673 16 1 0 1.344261 3.006661 0.542386 17 6 0 2.801254 -0.480857 -0.833479 18 1 0 3.194295 -1.410784 -1.218541 19 1 0 3.331049 0.385336 -1.201985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410810 0.000000 3 O 1.410029 2.615025 0.000000 4 C 3.105514 3.324691 3.504406 0.000000 5 C 2.955666 3.377837 3.576557 1.348260 0.000000 6 C 3.191588 4.103174 3.436788 2.471555 1.473792 7 C 3.540322 4.667369 3.164977 2.874186 2.525245 8 C 3.624326 4.555734 3.050573 2.435803 2.831390 9 C 3.446455 3.978223 3.233486 1.457464 2.439860 10 H 3.606114 3.387460 4.178087 1.090684 2.135392 11 H 3.374283 3.490766 4.298363 2.130081 1.090957 12 H 4.355863 5.340327 3.478010 3.440373 3.922154 13 H 4.085198 4.409408 3.779690 2.184510 3.395770 14 C 3.869077 4.770270 4.258726 3.677306 2.442432 15 H 4.525827 5.580296 4.692938 4.601785 3.452299 16 H 4.205683 4.859273 4.884239 4.048037 2.704506 17 C 4.435160 5.710486 3.826872 4.216945 3.779150 18 H 5.070986 6.368576 4.204231 4.874727 4.661451 19 H 4.886110 6.179210 4.429555 4.918851 4.219660 6 7 8 9 10 6 C 0.000000 7 C 1.487720 0.000000 8 C 2.528585 1.474455 0.000000 9 C 2.879833 2.471722 1.347236 0.000000 10 H 3.473509 3.963505 3.393862 2.185184 0.000000 11 H 2.189600 3.499241 3.922262 3.442705 2.491155 12 H 3.500664 2.188647 1.091043 2.130409 4.306898 13 H 3.967126 3.473020 2.134694 1.088744 2.460531 14 C 1.343587 2.487459 3.782927 4.222865 4.575448 15 H 2.140158 2.771508 4.221531 4.922586 5.562299 16 H 2.137675 3.487661 4.666070 4.882945 4.768436 17 C 2.485650 1.343362 2.441975 3.676323 5.305489 18 H 3.486060 2.136359 2.700357 4.043044 5.935642 19 H 2.770797 2.141267 3.452864 4.602608 6.003940 11 12 13 14 15 11 H 0.000000 12 H 5.013011 0.000000 13 H 4.306458 2.493969 0.000000 14 C 2.640747 4.660654 5.309385 0.000000 15 H 3.720835 4.925329 6.005951 1.080152 0.000000 16 H 2.442774 5.615829 5.941767 1.079535 1.799874 17 C 4.659345 2.637550 4.574263 2.942794 2.699876 18 H 5.613711 2.434750 4.763458 4.023222 3.723575 19 H 4.926658 3.717671 5.562290 2.700942 2.081538 16 17 18 19 16 H 0.000000 17 C 4.022265 0.000000 18 H 5.102677 1.080518 0.000000 19 H 3.723104 1.080171 1.801394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693582 0.7890774 0.7692280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9611256859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111047322566E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001463818 0.000119014 -0.001516712 2 8 -0.000174597 0.000254672 0.000035866 3 8 -0.001164773 0.000173000 -0.001279844 4 6 0.000353810 -0.000103096 0.000348160 5 6 0.000282028 -0.000078636 0.000294542 6 6 0.000256568 -0.000059210 0.000265792 7 6 0.000331566 -0.000052731 0.000305257 8 6 0.000550576 -0.000076022 0.000534596 9 6 0.000510452 -0.000089427 0.000506889 10 1 0.000027116 -0.000009811 0.000025509 11 1 0.000016718 -0.000007560 0.000018003 12 1 0.000059324 -0.000000290 0.000064162 13 1 0.000054294 -0.000006306 0.000052519 14 6 0.000156676 -0.000048926 0.000181524 15 1 0.000010767 -0.000002301 0.000012881 16 1 0.000008426 -0.000005086 0.000011431 17 6 0.000170549 -0.000004778 0.000129239 18 1 0.000019230 0.000001064 0.000013469 19 1 -0.000004914 -0.000003570 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516712 RMS 0.000410317 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746984 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88312 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.560186 0.364948 -0.993947 2 8 0 -2.787261 0.604792 -0.340957 3 8 0 -0.950837 -0.728851 -1.641642 4 6 0 -0.458955 -0.378883 1.837543 5 6 0 0.078816 0.796294 1.453838 6 6 0 1.222445 0.871706 0.527370 7 6 0 1.763557 -0.416077 0.015471 8 6 0 1.103214 -1.653311 0.470401 9 6 0 0.063683 -1.640143 1.327183 10 1 0 -1.297937 -0.428552 2.532622 11 1 0 -0.300719 1.745213 1.835449 12 1 0 1.495697 -2.587609 0.066195 13 1 0 -0.421644 -2.555899 1.660723 14 6 0 1.729089 2.065794 0.177091 15 1 0 2.566188 2.187049 -0.494680 16 1 0 1.346304 3.005686 0.545163 17 6 0 2.804623 -0.480992 -0.831063 18 1 0 3.198632 -1.410748 -1.215522 19 1 0 3.331139 0.385700 -1.203076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410544 0.000000 3 O 1.409685 2.615881 0.000000 4 C 3.127832 3.336838 3.531170 0.000000 5 C 2.977253 3.387086 3.601145 1.348134 0.000000 6 C 3.211579 4.111322 3.462593 2.471362 1.473742 7 C 3.560363 4.677515 3.195588 2.874176 2.525290 8 C 3.648477 4.570900 3.087796 2.435902 2.831449 9 C 3.470588 3.993783 3.267052 1.457531 2.439774 10 H 3.624239 3.397549 4.199422 1.090639 2.135292 11 H 3.390704 3.495739 4.316690 2.129982 1.090927 12 H 4.379488 5.357324 3.515284 3.440466 3.922232 13 H 4.107907 4.426379 3.811007 2.184504 3.395653 14 C 3.883753 4.774968 4.277831 3.677102 2.442358 15 H 4.538313 5.584495 4.710357 4.601604 3.452238 16 H 4.217824 4.861672 4.899565 4.047779 2.704373 17 C 4.449011 5.717368 3.849929 4.216969 3.779187 18 H 5.084146 6.376377 4.226661 4.874823 4.661520 19 H 4.895838 6.182723 4.446334 4.918817 4.219643 6 7 8 9 10 6 C 0.000000 7 C 1.487692 0.000000 8 C 2.528472 1.474369 0.000000 9 C 2.879551 2.471537 1.347172 0.000000 10 H 3.473331 3.963452 3.393865 2.185188 0.000000 11 H 2.189546 3.499247 3.922289 3.442639 2.491133 12 H 3.500601 2.188578 1.091026 2.130362 4.306876 13 H 3.966862 3.472866 2.134648 1.088761 2.460428 14 C 1.343588 2.487366 3.782789 4.222589 4.575278 15 H 2.140178 2.771414 4.221379 4.922308 5.562139 16 H 2.137646 3.487568 4.665934 4.882663 4.768227 17 C 2.485643 1.343374 2.441912 3.676195 5.305481 18 H 3.486056 2.136389 2.700361 4.043003 5.935691 19 H 2.770783 2.141265 3.452787 4.602447 6.003898 11 12 13 14 15 11 H 0.000000 12 H 5.013054 0.000000 13 H 4.306358 2.493937 0.000000 14 C 2.640652 4.660572 5.309130 0.000000 15 H 3.720736 4.925230 6.005703 1.080146 0.000000 16 H 2.442604 5.615752 5.941493 1.079536 1.799877 17 C 4.659337 2.637460 4.574171 2.942663 2.699712 18 H 5.613731 2.434705 4.763461 4.023093 3.723405 19 H 4.926592 3.717588 5.562170 2.700767 2.081306 16 17 18 19 16 H 0.000000 17 C 4.022140 0.000000 18 H 5.102551 1.080509 0.000000 19 H 3.722934 1.080170 1.801371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634195 0.7829935 0.7641337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5041137549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113137129599E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001377782 0.000119676 -0.001432148 2 8 -0.000147518 0.000222043 0.000028899 3 8 -0.001071891 0.000137258 -0.001142925 4 6 0.000337247 -0.000092843 0.000332323 5 6 0.000263092 -0.000070537 0.000274015 6 6 0.000237565 -0.000051629 0.000244754 7 6 0.000299522 -0.000044774 0.000273698 8 6 0.000488723 -0.000064258 0.000468406 9 6 0.000469240 -0.000079422 0.000463970 10 1 0.000026595 -0.000008938 0.000025566 11 1 0.000015678 -0.000006976 0.000016829 12 1 0.000051732 -0.000000430 0.000054473 13 1 0.000050025 -0.000005348 0.000047876 14 6 0.000155986 -0.000042203 0.000179270 15 1 0.000011062 -0.000001904 0.000013025 16 1 0.000009325 -0.000004379 0.000012335 17 6 0.000165471 -0.000003446 0.000127638 18 1 0.000018172 0.000001043 0.000012950 19 1 -0.000002243 -0.000002934 -0.000000954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432148 RMS 0.000379218 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005035093 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18634 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.570466 0.365877 -1.005156 2 8 0 -2.790234 0.608301 -0.340087 3 8 0 -0.966962 -0.727140 -1.658916 4 6 0 -0.451995 -0.380555 1.844411 5 6 0 0.084234 0.794804 1.459515 6 6 0 1.227231 0.870649 0.532378 7 6 0 1.769452 -0.416861 0.021042 8 6 0 1.112838 -1.654579 0.479779 9 6 0 0.073262 -1.641754 1.336424 10 1 0 -1.291282 -0.430628 2.539023 11 1 0 -0.296898 1.743674 1.839566 12 1 0 1.508127 -2.588957 0.078550 13 1 0 -0.409798 -2.557856 1.672346 14 6 0 1.732376 2.065001 0.180832 15 1 0 2.569005 2.186656 -0.491442 16 1 0 1.348721 3.004750 0.548365 17 6 0 2.808145 -0.481094 -0.828472 18 1 0 3.203063 -1.410676 -1.212395 19 1 0 3.331662 0.386054 -1.203636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410290 0.000000 3 O 1.409364 2.616683 0.000000 4 C 3.150900 3.349213 3.557895 0.000000 5 C 2.999436 3.396456 3.625733 1.348019 0.000000 6 C 3.232014 4.119471 3.488436 2.471183 1.473695 7 C 3.580617 4.687441 3.225910 2.874165 2.525332 8 C 3.672519 4.585497 3.124057 2.435993 2.831499 9 C 3.495058 4.009121 3.300099 1.457591 2.439690 10 H 3.643291 3.408153 4.220877 1.090594 2.135196 11 H 3.407748 3.500955 4.335122 2.129888 1.090896 12 H 4.402635 5.373418 3.551227 3.440550 3.922292 13 H 4.130906 4.443075 3.841779 2.184497 3.395540 14 C 3.899020 4.779888 4.297343 3.676917 2.442295 15 H 4.551303 5.588877 4.728241 4.601437 3.452184 16 H 4.230689 4.864490 4.915433 4.047543 2.704253 17 C 4.463274 5.724260 3.873191 4.216982 3.779219 18 H 5.097614 6.384105 4.249201 4.874902 4.661581 19 H 4.906187 6.186495 4.463704 4.918775 4.219626 6 7 8 9 10 6 C 0.000000 7 C 1.487666 0.000000 8 C 2.528365 1.474289 0.000000 9 C 2.879289 2.471368 1.347117 0.000000 10 H 3.473162 3.963397 3.393867 2.185189 0.000000 11 H 2.189493 3.499249 3.922308 3.442571 2.491109 12 H 3.500534 2.188515 1.091009 2.130323 4.306855 13 H 3.966615 3.472722 2.134606 1.088775 2.460334 14 C 1.343590 2.487277 3.782654 4.222332 4.575122 15 H 2.140196 2.771322 4.221230 4.922048 5.561988 16 H 2.137616 3.487478 4.665800 4.882400 4.768035 17 C 2.485641 1.343385 2.441855 3.676071 5.305457 18 H 3.486056 2.136416 2.700367 4.042961 5.935720 19 H 2.770778 2.141263 3.452717 4.602291 6.003839 11 12 13 14 15 11 H 0.000000 12 H 5.013081 0.000000 13 H 4.306259 2.493910 0.000000 14 C 2.640569 4.660480 5.308892 0.000000 15 H 3.720649 4.925123 6.005467 1.080139 0.000000 16 H 2.442453 5.615664 5.941237 1.079537 1.799880 17 C 4.659325 2.637390 4.574078 2.942545 2.699568 18 H 5.613743 2.434686 4.763456 4.022975 3.723251 19 H 4.926527 3.717522 5.562050 2.700617 2.081114 16 17 18 19 16 H 0.000000 17 C 4.022027 0.000000 18 H 5.102435 1.080500 0.000000 19 H 3.722786 1.080168 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576001 0.7769634 0.7589410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0502162398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115056139294E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001298960 0.000118015 -0.001353830 2 8 -0.000121725 0.000193006 0.000021491 3 8 -0.000985545 0.000104114 -0.001020861 4 6 0.000320829 -0.000082890 0.000317345 5 6 0.000249476 -0.000062827 0.000260212 6 6 0.000221703 -0.000044530 0.000227909 7 6 0.000271261 -0.000037483 0.000246453 8 6 0.000432966 -0.000053921 0.000410081 9 6 0.000428957 -0.000069854 0.000422032 10 1 0.000025954 -0.000008059 0.000025459 11 1 0.000015331 -0.000006301 0.000016609 12 1 0.000044975 -0.000000580 0.000046076 13 1 0.000045619 -0.000004558 0.000043202 14 6 0.000153025 -0.000036001 0.000175017 15 1 0.000010853 -0.000001532 0.000012683 16 1 0.000009929 -0.000003729 0.000012924 17 6 0.000158568 -0.000001646 0.000124185 18 1 0.000016916 0.000001055 0.000012157 19 1 -0.000000131 -0.000002279 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353830 RMS 0.000351104 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005476795 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48956 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.580946 0.366831 -1.016726 2 8 0 -2.793090 0.611659 -0.339227 3 8 0 -0.983089 -0.725779 -1.675686 4 6 0 -0.444799 -0.382180 1.851547 5 6 0 0.089862 0.793370 1.465430 6 6 0 1.232107 0.869664 0.537473 7 6 0 1.775271 -0.417566 0.026498 8 6 0 1.122098 -1.655733 0.488691 9 6 0 0.082752 -1.643282 1.345544 10 1 0 -1.284210 -0.432668 2.545908 11 1 0 -0.292749 1.742172 1.844070 12 1 0 1.519795 -2.590134 0.089951 13 1 0 -0.398133 -2.559714 1.683720 14 6 0 1.735858 2.064270 0.184786 15 1 0 2.571956 2.186324 -0.488064 16 1 0 1.351488 3.003864 0.551966 17 6 0 2.811786 -0.481150 -0.825738 18 1 0 3.207518 -1.410552 -1.209231 19 1 0 3.332585 0.386416 -1.203700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410049 0.000000 3 O 1.409063 2.617435 0.000000 4 C 3.174719 3.361797 3.584576 0.000000 5 C 3.022356 3.406056 3.650431 1.347912 0.000000 6 C 3.252944 4.127636 3.514343 2.471015 1.473651 7 C 3.601082 4.697125 3.255914 2.874155 2.525370 8 C 3.696417 4.599480 3.159296 2.436079 2.831543 9 C 3.519768 4.024137 3.332515 1.457644 2.439610 10 H 3.663279 3.419261 4.242457 1.090549 2.135106 11 H 3.425663 3.506644 4.353853 2.129799 1.090864 12 H 4.425265 5.388566 3.585766 3.440626 3.922340 13 H 4.154049 4.459343 3.871834 2.184490 3.395432 14 C 3.914859 4.784981 4.317222 3.676748 2.442241 15 H 4.564716 5.593339 4.746487 4.601283 3.452137 16 H 4.244279 4.867688 4.931827 4.047326 2.704144 17 C 4.477906 5.731104 3.896579 4.216988 3.779248 18 H 5.111315 6.391678 4.271731 4.874969 4.661637 19 H 4.917126 6.190471 4.481606 4.918729 4.219611 6 7 8 9 10 6 C 0.000000 7 C 1.487644 0.000000 8 C 2.528263 1.474217 0.000000 9 C 2.879044 2.471211 1.347068 0.000000 10 H 3.473000 3.963342 3.393869 2.185188 0.000000 11 H 2.189440 3.499248 3.922321 3.442503 2.491084 12 H 3.500464 2.188458 1.090991 2.130290 4.306835 13 H 3.966383 3.472588 2.134567 1.088788 2.460248 14 C 1.343591 2.487190 3.782523 4.222092 4.574976 15 H 2.140214 2.771231 4.221083 4.921802 5.561845 16 H 2.137585 3.487390 4.665669 4.882153 4.767856 17 C 2.485644 1.343395 2.441805 3.675954 5.305424 18 H 3.486059 2.136441 2.700376 4.042919 5.935734 19 H 2.770779 2.141261 3.452652 4.602143 6.003769 11 12 13 14 15 11 H 0.000000 12 H 5.013095 0.000000 13 H 4.306162 2.493887 0.000000 14 C 2.640496 4.660381 5.308667 0.000000 15 H 3.720572 4.925007 6.005243 1.080131 0.000000 16 H 2.442317 5.615567 5.940996 1.079537 1.799883 17 C 4.659309 2.637336 4.573989 2.942437 2.699437 18 H 5.613749 2.434686 4.763450 4.022866 3.723108 19 H 4.926461 3.717470 5.561935 2.700485 2.080952 16 17 18 19 16 H 0.000000 17 C 4.021922 0.000000 18 H 5.102326 1.080490 0.000000 19 H 3.722653 1.080165 1.801323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518852 0.7709903 0.7536663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995921523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000482 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116821555346E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.001226589 0.000114126 -0.001281175 2 8 -0.000097163 0.000167256 0.000013838 3 8 -0.000906163 0.000073769 -0.000913090 4 6 0.000305071 -0.000073401 0.000303659 5 6 0.000239949 -0.000055436 0.000251473 6 6 0.000208315 -0.000037879 0.000214379 7 6 0.000246139 -0.000030772 0.000222809 8 6 0.000382519 -0.000044776 0.000358459 9 6 0.000390293 -0.000060814 0.000381964 10 1 0.000025280 -0.000007195 0.000025290 11 1 0.000015485 -0.000005531 0.000017079 12 1 0.000038918 -0.000000727 0.000038756 13 1 0.000041217 -0.000003934 0.000038651 14 6 0.000148510 -0.000030259 0.000169494 15 1 0.000010292 -0.000001187 0.000012018 16 1 0.000010313 -0.000003130 0.000013282 17 6 0.000150515 0.000000427 0.000119628 18 1 0.000015542 0.000001086 0.000011204 19 1 0.000001555 -0.000001624 0.000002280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281175 RMS 0.000325787 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006072549 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79277 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.591615 0.367787 -1.028658 2 8 0 -2.795803 0.614864 -0.338388 3 8 0 -0.999187 -0.724794 -1.691956 4 6 0 -0.437372 -0.383741 1.858959 5 6 0 0.095766 0.792004 1.471675 6 6 0 1.237092 0.868760 0.542693 7 6 0 1.781005 -0.418184 0.031850 8 6 0 1.130961 -1.656767 0.497119 9 6 0 0.092088 -1.644710 1.354482 10 1 0 -1.276724 -0.434652 2.553291 11 1 0 -0.288130 1.740716 1.849140 12 1 0 1.530661 -2.591142 0.100375 13 1 0 -0.386764 -2.561453 1.694729 14 6 0 1.739506 2.063611 0.188926 15 1 0 2.574960 2.186064 -0.484637 16 1 0 1.354581 3.003041 0.555946 17 6 0 2.815512 -0.481148 -0.822884 18 1 0 3.211936 -1.410363 -1.206088 19 1 0 3.333880 0.386801 -1.203288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409819 0.000000 3 O 1.408783 2.618140 0.000000 4 C 3.199282 3.374573 3.611227 0.000000 5 C 3.046125 3.415974 3.675345 1.347813 0.000000 6 C 3.274401 4.135820 3.540341 2.470859 1.473609 7 C 3.621739 4.706532 3.285573 2.874146 2.525408 8 C 3.720112 4.612793 3.193455 2.436159 2.831583 9 C 3.544623 4.038737 3.364211 1.457693 2.439533 10 H 3.684212 3.430873 4.264192 1.090504 2.135019 11 H 3.444666 3.513011 4.373066 2.129715 1.090830 12 H 4.447312 5.402711 3.618818 3.440697 3.922380 13 H 4.177194 4.475045 3.901027 2.184482 3.395329 14 C 3.931246 4.790193 4.337437 3.676593 2.442194 15 H 4.578476 5.597781 4.765002 4.601139 3.452095 16 H 4.258592 4.871233 4.948742 4.047126 2.704045 17 C 4.492861 5.737842 3.920023 4.216992 3.779277 18 H 5.125173 6.399014 4.294139 4.875030 4.661690 19 H 4.928626 6.194601 4.499991 4.918682 4.219597 6 7 8 9 10 6 C 0.000000 7 C 1.487624 0.000000 8 C 2.528166 1.474151 0.000000 9 C 2.878813 2.471065 1.347024 0.000000 10 H 3.472846 3.963287 3.393870 2.185183 0.000000 11 H 2.189387 3.499245 3.922330 3.442435 2.491059 12 H 3.500393 2.188405 1.090974 2.130261 4.306815 13 H 3.966164 3.472462 2.134529 1.088800 2.460170 14 C 1.343592 2.487107 3.782396 4.221865 4.574842 15 H 2.140231 2.771142 4.220939 4.921569 5.561711 16 H 2.137553 3.487305 4.665541 4.881919 4.767692 17 C 2.485651 1.343405 2.441761 3.675845 5.305385 18 H 3.486064 2.136462 2.700386 4.042881 5.935740 19 H 2.770785 2.141258 3.452594 4.602004 6.003694 11 12 13 14 15 11 H 0.000000 12 H 5.013100 0.000000 13 H 4.306069 2.493865 0.000000 14 C 2.640432 4.660277 5.308453 0.000000 15 H 3.720502 4.924886 6.005028 1.080123 0.000000 16 H 2.442195 5.615464 5.940766 1.079537 1.799885 17 C 4.659290 2.637295 4.573906 2.942337 2.699314 18 H 5.613749 2.434702 4.763443 4.022761 3.722972 19 H 4.926394 3.717430 5.561825 2.700366 2.080809 16 17 18 19 16 H 0.000000 17 C 4.021823 0.000000 18 H 5.102221 1.080480 0.000000 19 H 3.722531 1.080161 1.801299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462603 0.7650781 0.7483281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1524580747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118449581426E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.001159966 0.000108130 -0.001213597 2 8 -0.000073750 0.000144495 0.000006089 3 8 -0.000833930 0.000046378 -0.000818739 4 6 0.000290326 -0.000064469 0.000291488 5 6 0.000233457 -0.000048346 0.000246388 6 6 0.000196831 -0.000031655 0.000203417 7 6 0.000223609 -0.000024564 0.000202162 8 6 0.000336717 -0.000036643 0.000312588 9 6 0.000353733 -0.000052342 0.000344365 10 1 0.000024637 -0.000006367 0.000025116 11 1 0.000015979 -0.000004704 0.000018003 12 1 0.000033447 -0.000000856 0.000032332 13 1 0.000036930 -0.000003448 0.000034331 14 6 0.000143023 -0.000024937 0.000163268 15 1 0.000009483 -0.000000868 0.000011163 16 1 0.000010549 -0.000002584 0.000013480 17 6 0.000141882 0.000002631 0.000114546 18 1 0.000014121 0.000001131 0.000010182 19 1 0.000002923 -0.000000982 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213597 RMS 0.000303060 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006820671 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09599 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.602454 0.368716 -1.040941 2 8 0 -2.798344 0.617916 -0.337580 3 8 0 -1.015232 -0.724205 -1.707742 4 6 0 -0.429718 -0.385218 1.866664 5 6 0 0.102001 0.790718 1.478332 6 6 0 1.242199 0.867945 0.548066 7 6 0 1.786644 -0.418707 0.037103 8 6 0 1.139388 -1.657673 0.505042 9 6 0 0.101210 -1.646022 1.363192 10 1 0 -1.268820 -0.436559 2.561196 11 1 0 -0.282922 1.739319 1.854931 12 1 0 1.540673 -2.591981 0.109790 13 1 0 -0.375794 -2.563056 1.705279 14 6 0 1.743291 2.063035 0.193230 15 1 0 2.577944 2.185887 -0.481240 16 1 0 1.357986 3.002293 0.560290 17 6 0 2.819294 -0.481078 -0.819929 18 1 0 3.216259 -1.410098 -1.203016 19 1 0 3.335531 0.387223 -1.202412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409599 0.000000 3 O 1.408521 2.618801 0.000000 4 C 3.224576 3.387529 3.637872 0.000000 5 C 3.070829 3.426281 3.700577 1.347721 0.000000 6 C 3.296395 4.144016 3.566455 2.470713 1.473570 7 C 3.642554 4.715621 3.314863 2.874139 2.525445 8 C 3.743530 4.625370 3.226478 2.436237 2.831622 9 C 3.569523 4.052832 3.395117 1.457737 2.439459 10 H 3.706099 3.443002 4.286126 1.090460 2.134936 11 H 3.464937 3.520227 4.392933 2.129635 1.090796 12 H 4.468686 5.415777 3.650295 3.440763 3.922415 13 H 4.200203 4.490056 3.929244 2.184475 3.395231 14 C 3.948152 4.795475 4.357964 3.676451 2.442153 15 H 4.592505 5.602110 4.783707 4.601007 3.452059 16 H 4.273625 4.875090 4.966177 4.046941 2.703954 17 C 4.508088 5.744415 3.943465 4.216996 3.779306 18 H 5.139110 6.406034 4.316331 4.875086 4.661741 19 H 4.940659 6.198836 4.518824 4.918637 4.219587 6 7 8 9 10 6 C 0.000000 7 C 1.487608 0.000000 8 C 2.528076 1.474090 0.000000 9 C 2.878596 2.470931 1.346986 0.000000 10 H 3.472699 3.963234 3.393870 2.185177 0.000000 11 H 2.189333 3.499239 3.922336 3.442369 2.491034 12 H 3.500323 2.188356 1.090956 2.130236 4.306796 13 H 3.965956 3.472345 2.134494 1.088810 2.460098 14 C 1.343593 2.487026 3.782273 4.221652 4.574718 15 H 2.140247 2.771055 4.220800 4.921348 5.561585 16 H 2.137521 3.487222 4.665417 4.881698 4.767540 17 C 2.485660 1.343414 2.441723 3.675744 5.305344 18 H 3.486070 2.136481 2.700398 4.042847 5.935740 19 H 2.770795 2.141255 3.452541 4.601873 6.003616 11 12 13 14 15 11 H 0.000000 12 H 5.013100 0.000000 13 H 4.305979 2.493846 0.000000 14 C 2.640375 4.660170 5.308251 0.000000 15 H 3.720439 4.924761 6.004823 1.080114 0.000000 16 H 2.442084 5.615356 5.940548 1.079537 1.799889 17 C 4.659269 2.637264 4.573828 2.942241 2.699197 18 H 5.613745 2.434727 4.763438 4.022659 3.722837 19 H 4.926328 3.717398 5.561721 2.700256 2.080678 16 17 18 19 16 H 0.000000 17 C 4.021729 0.000000 18 H 5.102119 1.080470 0.000000 19 H 3.722417 1.080157 1.801274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407119 0.7592314 0.7429462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7091103185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119955289013E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.001098351 0.000100205 -0.001150481 2 8 -0.000051480 0.000124459 -0.000001607 3 8 -0.000768796 0.000022001 -0.000736727 4 6 0.000276774 -0.000056165 0.000280825 5 6 0.000229102 -0.000041585 0.000243775 6 6 0.000186782 -0.000025837 0.000194398 7 6 0.000203242 -0.000018822 0.000184013 8 6 0.000295013 -0.000029375 0.000271676 9 6 0.000319568 -0.000044420 0.000309595 10 1 0.000024068 -0.000005589 0.000024962 11 1 0.000016695 -0.000003875 0.000019182 12 1 0.000028470 -0.000000939 0.000026676 13 1 0.000032838 -0.000003063 0.000030306 14 6 0.000137017 -0.000020012 0.000156764 15 1 0.000008501 -0.000000578 0.000010229 16 1 0.000010690 -0.000002092 0.000013565 17 6 0.000133109 0.000004863 0.000109338 18 1 0.000012706 0.000001191 0.000009158 19 1 0.000004053 -0.000000368 0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150481 RMS 0.000282684 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007707370 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39920 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.613440 0.369591 -1.053555 2 8 0 -2.800681 0.620815 -0.336811 3 8 0 -1.031203 -0.724025 -1.723066 4 6 0 -0.421841 -0.386596 1.874674 5 6 0 0.108609 0.789525 1.485465 6 6 0 1.247432 0.867229 0.553614 7 6 0 1.792169 -0.419128 0.042258 8 6 0 1.147337 -1.658444 0.512434 9 6 0 0.110065 -1.647207 1.371631 10 1 0 -1.260490 -0.438368 2.569652 11 1 0 -0.277027 1.737994 1.861565 12 1 0 1.549770 -2.592648 0.118153 13 1 0 -0.365311 -2.564509 1.715291 14 6 0 1.747191 2.062551 0.197679 15 1 0 2.580845 2.185803 -0.477938 16 1 0 1.361687 3.001632 0.564986 17 6 0 2.823108 -0.480930 -0.816887 18 1 0 3.220442 -1.409749 -1.200051 19 1 0 3.337525 0.387692 -1.201073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409389 0.000000 3 O 1.408276 2.619419 0.000000 4 C 3.250578 3.400650 3.664548 0.000000 5 C 3.096518 3.437022 3.726215 1.347635 0.000000 6 C 3.318920 4.152204 3.592706 2.470576 1.473534 7 C 3.663477 4.724347 3.343765 2.874134 2.525482 8 C 3.766582 4.637142 3.258318 2.436311 2.831660 9 C 3.594367 4.066342 3.425187 1.457777 2.439389 10 H 3.728941 3.455660 4.308318 1.090416 2.134857 11 H 3.486611 3.528424 4.413604 2.129560 1.090762 12 H 4.489283 5.427685 3.680117 3.440826 3.922446 13 H 4.222947 4.504269 3.956399 2.184469 3.395138 14 C 3.965545 4.800774 4.378783 3.676321 2.442118 15 H 4.606734 5.606241 4.802534 4.600885 3.452028 16 H 4.289371 4.879225 4.984137 4.046769 2.703868 17 C 4.523534 5.750767 3.966859 4.217001 3.779337 18 H 5.153050 6.412667 4.338230 4.875140 4.661791 19 H 4.953196 6.203135 4.538081 4.918595 4.219580 6 7 8 9 10 6 C 0.000000 7 C 1.487594 0.000000 8 C 2.527991 1.474035 0.000000 9 C 2.878392 2.470806 1.346951 0.000000 10 H 3.472559 3.963183 3.393871 2.185169 0.000000 11 H 2.189279 3.499232 3.922341 3.442305 2.491012 12 H 3.500255 2.188312 1.090939 2.130215 4.306777 13 H 3.965760 3.472235 2.134460 1.088819 2.460031 14 C 1.343594 2.486948 3.782156 4.221451 4.574604 15 H 2.140263 2.770970 4.220666 4.921140 5.561469 16 H 2.137489 3.487141 4.665299 4.881489 4.767400 17 C 2.485671 1.343423 2.441689 3.675652 5.305302 18 H 3.486077 2.136498 2.700411 4.042818 5.935738 19 H 2.770807 2.141251 3.452493 4.601752 6.003540 11 12 13 14 15 11 H 0.000000 12 H 5.013097 0.000000 13 H 4.305894 2.493827 0.000000 14 C 2.640325 4.660063 5.308060 0.000000 15 H 3.720382 4.924636 6.004627 1.080105 0.000000 16 H 2.441983 5.615247 5.940341 1.079537 1.799892 17 C 4.659246 2.637242 4.573756 2.942149 2.699082 18 H 5.613739 2.434760 4.763434 4.022559 3.722704 19 H 4.926262 3.717372 5.561624 2.700152 2.080551 16 17 18 19 16 H 0.000000 17 C 4.021636 0.000000 18 H 5.102019 1.080459 0.000000 19 H 3.722308 1.080152 1.801251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352292 0.7534562 0.7375411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2699256886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121352445585E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.001041048 0.000090590 -0.001091076 2 8 -0.000030324 0.000106889 -0.000009170 3 8 -0.000710508 0.000000624 -0.000665839 4 6 0.000264440 -0.000048522 0.000271487 5 6 0.000226136 -0.000035200 0.000242650 6 6 0.000177798 -0.000020424 0.000186816 7 6 0.000184707 -0.000013523 0.000167965 8 6 0.000256991 -0.000022851 0.000235124 9 6 0.000287925 -0.000037011 0.000277758 10 1 0.000023598 -0.000004878 0.000024821 11 1 0.000017547 -0.000003108 0.000020448 12 1 0.000023916 -0.000000939 0.000021690 13 1 0.000028994 -0.000002733 0.000026610 14 6 0.000130803 -0.000015465 0.000150258 15 1 0.000007406 -0.000000318 0.000009305 16 1 0.000010772 -0.000001658 0.000013567 17 6 0.000124515 0.000007056 0.000104267 18 1 0.000011338 0.000001275 0.000008181 19 1 0.000004995 0.000000197 0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091076 RMS 0.000264395 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008716990 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70240 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.624543 0.370381 -1.066471 2 8 0 -2.802785 0.623565 -0.336089 3 8 0 -1.047086 -0.724262 -1.737965 4 6 0 -0.413745 -0.387860 1.882999 5 6 0 0.115617 0.788436 1.493116 6 6 0 1.252791 0.866620 0.559348 7 6 0 1.797564 -0.419438 0.047312 8 6 0 1.154766 -1.659074 0.519272 9 6 0 0.118607 -1.648250 1.379767 10 1 0 -1.251726 -0.440063 2.578682 11 1 0 -0.270376 1.736754 1.869131 12 1 0 1.557896 -2.593142 0.125428 13 1 0 -0.355386 -2.565798 1.724706 14 6 0 1.751184 2.062170 0.202255 15 1 0 2.583616 2.185819 -0.474779 16 1 0 1.365673 3.001067 0.570023 17 6 0 2.826933 -0.480697 -0.813766 18 1 0 3.224445 -1.409308 -1.197217 19 1 0 3.339857 0.388217 -1.199270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409190 0.000000 3 O 1.408049 2.619995 0.000000 4 C 3.277245 3.413919 3.691296 0.000000 5 C 3.123206 3.448224 3.752336 1.347555 0.000000 6 C 3.341945 4.160359 3.619115 2.470448 1.473500 7 C 3.684446 4.732659 3.372264 2.874131 2.525521 8 C 3.789173 4.648043 3.288943 2.436384 2.831697 9 C 3.619050 4.079196 3.454395 1.457815 2.439323 10 H 3.752726 3.468858 4.330830 1.090372 2.134782 11 H 3.509773 3.537694 4.435203 2.129491 1.090727 12 H 4.508992 5.438359 3.708218 3.440886 3.922475 13 H 4.245301 4.517597 3.982436 2.184463 3.395050 14 C 3.983384 4.806041 4.399884 3.676202 2.442088 15 H 4.621095 5.610097 4.821432 4.600773 3.452000 16 H 4.305812 4.883604 5.002629 4.046610 2.703788 17 C 4.539144 5.756847 3.990174 4.217008 3.779370 18 H 5.166921 6.418849 4.359780 4.875194 4.661843 19 H 4.966208 6.207457 4.557749 4.918557 4.219578 6 7 8 9 10 6 C 0.000000 7 C 1.487583 0.000000 8 C 2.527913 1.473985 0.000000 9 C 2.878200 2.470691 1.346921 0.000000 10 H 3.472426 3.963134 3.393871 2.185160 0.000000 11 H 2.189225 3.499224 3.922346 3.442243 2.490992 12 H 3.500190 2.188271 1.090922 2.130197 4.306760 13 H 3.965575 3.472133 2.134427 1.088828 2.459969 14 C 1.343595 2.486873 3.782046 4.221263 4.574499 15 H 2.140280 2.770888 4.220539 4.920945 5.561360 16 H 2.137456 3.487063 4.665187 4.881292 4.767270 17 C 2.485684 1.343432 2.441660 3.675568 5.305263 18 H 3.486085 2.136512 2.700424 4.042793 5.935735 19 H 2.770821 2.141248 3.452450 4.601640 6.003466 11 12 13 14 15 11 H 0.000000 12 H 5.013091 0.000000 13 H 4.305815 2.493809 0.000000 14 C 2.640280 4.659956 5.307879 0.000000 15 H 3.720329 4.924512 6.004442 1.080096 0.000000 16 H 2.441890 5.615139 5.940145 1.079537 1.799896 17 C 4.659222 2.637227 4.573690 2.942058 2.698967 18 H 5.613731 2.434797 4.763433 4.022460 3.722569 19 H 4.926198 3.717353 5.561534 2.700051 2.080423 16 17 18 19 16 H 0.000000 17 C 4.021546 0.000000 18 H 5.101919 1.080449 0.000000 19 H 3.722202 1.080146 1.801228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298048 0.7477594 0.7321322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353425543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122653337256E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000987240 0.000079549 -0.001034576 2 8 -0.000010375 0.000091570 -0.000016500 3 8 -0.000658655 -0.000017842 -0.000604798 4 6 0.000253219 -0.000041569 0.000263149 5 6 0.000223927 -0.000029243 0.000242193 6 6 0.000169583 -0.000015412 0.000180242 7 6 0.000167763 -0.000008665 0.000153700 8 6 0.000222330 -0.000016973 0.000202436 9 6 0.000258807 -0.000030057 0.000248825 10 1 0.000023229 -0.000004245 0.000024662 11 1 0.000018467 -0.000002464 0.000021665 12 1 0.000019730 -0.000000814 0.000017313 13 1 0.000025430 -0.000002415 0.000023250 14 6 0.000124595 -0.000011288 0.000143919 15 1 0.000006239 -0.000000089 0.000008456 16 1 0.000010819 -0.000001286 0.000013501 17 6 0.000116308 0.000009164 0.000099470 18 1 0.000010039 0.000001390 0.000007277 19 1 0.000005786 0.000000691 0.000005817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034576 RMS 0.000247902 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009817144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00561 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.635727 0.371056 -1.079647 2 8 0 -2.804626 0.626175 -0.335422 3 8 0 -1.062880 -0.724916 -1.752480 4 6 0 -0.405438 -0.388997 1.891643 5 6 0 0.123039 0.787462 1.501309 6 6 0 1.258272 0.866126 0.565271 7 6 0 1.802810 -0.419633 0.052259 8 6 0 1.161643 -1.659556 0.525537 9 6 0 0.126799 -1.649143 1.387576 10 1 0 -1.242527 -0.441630 2.588299 11 1 0 -0.262927 1.735609 1.877683 12 1 0 1.565004 -2.593460 0.131587 13 1 0 -0.346075 -2.566913 1.733483 14 6 0 1.755251 2.061897 0.206947 15 1 0 2.586217 2.185942 -0.471798 16 1 0 1.369930 3.000606 0.575393 17 6 0 2.830751 -0.480373 -0.810573 18 1 0 3.228243 -1.408771 -1.194530 19 1 0 3.342520 0.388804 -1.197001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409000 0.000000 3 O 1.407840 2.620531 0.000000 4 C 3.304521 3.427316 3.718159 0.000000 5 C 3.150871 3.459887 3.778999 1.347481 0.000000 6 C 3.365424 4.168448 3.645700 2.470329 1.473468 7 C 3.705394 4.740515 3.400363 2.874131 2.525560 8 C 3.811204 4.658015 3.318345 2.436454 2.831736 9 C 3.643473 4.091338 3.482741 1.457850 2.439262 10 H 3.777419 3.482600 4.353721 1.090329 2.134710 11 H 3.534457 3.548086 4.457824 2.129426 1.090692 12 H 4.527706 5.447735 3.734560 3.440944 3.922504 13 H 4.267150 4.529973 4.007332 2.184458 3.394968 14 C 4.001625 4.811231 4.421261 3.676093 2.442063 15 H 4.635527 5.613614 4.840367 4.600670 3.451976 16 H 4.322924 4.888193 5.021661 4.046462 2.703713 17 C 4.554861 5.762611 4.013397 4.217017 3.779405 18 H 5.180655 6.424529 4.380948 4.875247 4.661896 19 H 4.979662 6.211768 4.577825 4.918524 4.219580 6 7 8 9 10 6 C 0.000000 7 C 1.487575 0.000000 8 C 2.527842 1.473939 0.000000 9 C 2.878019 2.470583 1.346894 0.000000 10 H 3.472299 3.963087 3.393871 2.185149 0.000000 11 H 2.189171 3.499215 3.922352 3.442186 2.490976 12 H 3.500129 2.188235 1.090905 2.130183 4.306743 13 H 3.965401 3.472036 2.134396 1.088836 2.459912 14 C 1.343597 2.486801 3.781942 4.221085 4.574402 15 H 2.140296 2.770809 4.220420 4.920761 5.561260 16 H 2.137423 3.486989 4.665081 4.881105 4.767149 17 C 2.485698 1.343439 2.441635 3.675491 5.305226 18 H 3.486092 2.136524 2.700436 4.042772 5.935734 19 H 2.770835 2.141244 3.452411 4.601536 6.003397 11 12 13 14 15 11 H 0.000000 12 H 5.013085 0.000000 13 H 4.305741 2.493792 0.000000 14 C 2.640239 4.659852 5.307708 0.000000 15 H 3.720280 4.924392 6.004268 1.080087 0.000000 16 H 2.441802 5.615033 5.939960 1.079537 1.799901 17 C 4.659199 2.637217 4.573630 2.941969 2.698852 18 H 5.613723 2.434838 4.763434 4.022360 3.722432 19 H 4.926135 3.717339 5.561451 2.699951 2.080293 16 17 18 19 16 H 0.000000 17 C 4.021457 0.000000 18 H 5.101820 1.080438 0.000000 19 H 3.722097 1.080141 1.801206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244354 0.7421485 0.7267376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4058247157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123868615543E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000936099 0.000067358 -0.000980094 2 8 0.000008264 0.000078296 -0.000023541 3 8 -0.000612720 -0.000033521 -0.000552317 4 6 0.000242912 -0.000035329 0.000255405 5 6 0.000221949 -0.000023758 0.000241716 6 6 0.000161897 -0.000010806 0.000174333 7 6 0.000152222 -0.000004246 0.000140941 8 6 0.000190795 -0.000011660 0.000173234 9 6 0.000232108 -0.000023496 0.000222624 10 1 0.000022950 -0.000003698 0.000024442 11 1 0.000019402 -0.000001990 0.000022725 12 1 0.000015876 -0.000000527 0.000013500 13 1 0.000022158 -0.000002072 0.000020216 14 6 0.000118528 -0.000007465 0.000137829 15 1 0.000005034 0.000000108 0.000007727 16 1 0.000010843 -0.000000978 0.000013372 17 6 0.000108616 0.000011151 0.000095008 18 1 0.000008827 0.000001541 0.000006465 19 1 0.000006440 0.000001094 0.000006417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980094 RMS 0.000232900 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010978254 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30881 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.646956 0.371587 -1.093033 2 8 0 -2.806180 0.628653 -0.334816 3 8 0 -1.078591 -0.725980 -1.766664 4 6 0 -0.396931 -0.390000 1.900600 5 6 0 0.130874 0.786610 1.510046 6 6 0 1.263864 0.865752 0.571380 7 6 0 1.807894 -0.419706 0.057096 8 6 0 1.167941 -1.659884 0.531216 9 6 0 0.134613 -1.649878 1.395040 10 1 0 -1.232897 -0.443058 2.598504 11 1 0 -0.254660 1.734568 1.887237 12 1 0 1.571063 -2.593599 0.136617 13 1 0 -0.337416 -2.567847 1.741597 14 6 0 1.759376 2.061740 0.211743 15 1 0 2.588626 2.186178 -0.469012 16 1 0 1.374445 3.000257 0.581084 17 6 0 2.834551 -0.479953 -0.807308 18 1 0 3.231818 -1.408133 -1.191995 19 1 0 3.345510 0.389458 -1.194264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408821 0.000000 3 O 1.407647 2.621027 0.000000 4 C 3.332329 3.440817 3.745179 0.000000 5 C 3.179456 3.471996 3.806252 1.347413 0.000000 6 C 3.389298 4.176442 3.672486 2.470218 1.473438 7 C 3.726249 4.747877 3.428075 2.874134 2.525600 8 C 3.832585 4.667018 3.346541 2.436523 2.831775 9 C 3.667536 4.102728 3.510245 1.457884 2.439204 10 H 3.802965 3.496878 4.377047 1.090287 2.134642 11 H 3.560648 3.559610 4.481534 2.129368 1.090658 12 H 4.545329 5.455769 3.759142 3.441001 3.922533 13 H 4.288391 4.541354 4.031092 2.184455 3.394892 14 C 4.020218 4.816303 4.442919 3.675993 2.442041 15 H 4.649978 5.616745 4.859325 4.600576 3.451956 16 H 4.340673 4.892955 5.041245 4.046324 2.703641 17 C 4.570631 5.768025 4.036530 4.217029 3.779442 18 H 5.194193 6.429672 4.401728 4.875301 4.661950 19 H 4.993524 6.216041 4.598317 4.918496 4.219586 6 7 8 9 10 6 C 0.000000 7 C 1.487568 0.000000 8 C 2.527776 1.473897 0.000000 9 C 2.877850 2.470484 1.346869 0.000000 10 H 3.472179 3.963043 3.393872 2.185137 0.000000 11 H 2.189118 3.499206 3.922358 3.442132 2.490964 12 H 3.500072 2.188201 1.090889 2.130170 4.306728 13 H 3.965237 3.471946 2.134366 1.088843 2.459858 14 C 1.343599 2.486733 3.781844 4.220919 4.574313 15 H 2.140312 2.770733 4.220308 4.920589 5.561167 16 H 2.137390 3.486917 4.664981 4.880929 4.767037 17 C 2.485712 1.343447 2.441613 3.675422 5.305191 18 H 3.486100 2.136534 2.700449 4.042755 5.935734 19 H 2.770850 2.141240 3.452375 4.601440 6.003331 11 12 13 14 15 11 H 0.000000 12 H 5.013080 0.000000 13 H 4.305674 2.493776 0.000000 14 C 2.640202 4.659751 5.307548 0.000000 15 H 3.720234 4.924275 6.004104 1.080077 0.000000 16 H 2.441719 5.614930 5.939785 1.079537 1.799906 17 C 4.659175 2.637214 4.573576 2.941882 2.698737 18 H 5.613713 2.434881 4.763437 4.022261 3.722295 19 H 4.926073 3.717329 5.561374 2.699852 2.080160 16 17 18 19 16 H 0.000000 17 C 4.021369 0.000000 18 H 5.101721 1.080428 0.000000 19 H 3.721993 1.080134 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191219 0.7366307 0.7213726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9818156751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125007202598E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000886796 0.000054305 -0.000926732 2 8 0.000025464 0.000066880 -0.000030257 3 8 -0.000572114 -0.000046581 -0.000507146 4 6 0.000233257 -0.000029801 0.000247822 5 6 0.000219760 -0.000018778 0.000240664 6 6 0.000154550 -0.000006602 0.000168788 7 6 0.000137948 -0.000000274 0.000129467 8 6 0.000162197 -0.000006841 0.000147191 9 6 0.000207676 -0.000017285 0.000198921 10 1 0.000022736 -0.000003243 0.000024114 11 1 0.000020301 -0.000001718 0.000023542 12 1 0.000012329 -0.000000055 0.000010219 13 1 0.000019178 -0.000001677 0.000017490 14 6 0.000112674 -0.000003984 0.000132010 15 1 0.000003821 0.000000278 0.000007143 16 1 0.000010850 -0.000000736 0.000013183 17 6 0.000101492 0.000012994 0.000090875 18 1 0.000007713 0.000001730 0.000005751 19 1 0.000006964 0.000001388 0.000006955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926732 RMS 0.000219083 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012175363 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61202 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.658189 0.371949 -1.106572 2 8 0 -2.807428 0.631014 -0.334280 3 8 0 -1.094240 -0.727442 -1.780572 4 6 0 -0.388239 -0.390861 1.909855 5 6 0 0.139111 0.785883 1.519313 6 6 0 1.269557 0.865503 0.577668 7 6 0 1.812806 -0.419654 0.061819 8 6 0 1.173646 -1.660055 0.536309 9 6 0 0.142032 -1.650450 1.402148 10 1 0 -1.222851 -0.444342 2.609281 11 1 0 -0.245583 1.733635 1.897781 12 1 0 1.576062 -2.593556 0.140526 13 1 0 -0.329433 -2.568592 1.749037 14 6 0 1.763550 2.061701 0.216637 15 1 0 2.590830 2.186531 -0.466423 16 1 0 1.379207 3.000024 0.587085 17 6 0 2.838328 -0.479435 -0.803974 18 1 0 3.235166 -1.407393 -1.189610 19 1 0 3.348825 0.390182 -1.191061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408652 0.000000 3 O 1.407471 2.621484 0.000000 4 C 3.360578 3.454396 3.772396 0.000000 5 C 3.208879 3.484521 3.834129 1.347349 0.000000 6 C 3.413496 4.184309 3.699500 2.470114 1.473412 7 C 3.746943 4.754720 3.455438 2.874138 2.525641 8 C 3.853231 4.675027 3.373575 2.436589 2.831814 9 C 3.691147 4.113341 3.536950 1.457915 2.439150 10 H 3.829284 3.511670 4.400851 1.090245 2.134578 11 H 3.588285 3.572243 4.506373 2.129315 1.090625 12 H 4.561782 5.462443 3.781998 3.441056 3.922562 13 H 4.308930 4.551720 4.053751 2.184452 3.394821 14 C 4.039114 4.821225 4.464876 3.675901 2.442023 15 H 4.664404 5.619456 4.878316 4.600490 3.451940 16 H 4.359017 4.897860 5.061397 4.046195 2.703573 17 C 4.586402 5.773064 4.059598 4.217043 3.779479 18 H 5.207483 6.434255 4.422140 4.875355 4.662004 19 H 5.007760 6.220251 4.619245 4.918471 4.219593 6 7 8 9 10 6 C 0.000000 7 C 1.487564 0.000000 8 C 2.527717 1.473859 0.000000 9 C 2.877690 2.470390 1.346848 0.000000 10 H 3.472066 3.963002 3.393873 2.185125 0.000000 11 H 2.189065 3.499197 3.922366 3.442082 2.490957 12 H 3.500018 2.188172 1.090874 2.130160 4.306714 13 H 3.965082 3.471862 2.134337 1.088851 2.459808 14 C 1.343601 2.486667 3.781751 4.220761 4.574231 15 H 2.140328 2.770661 4.220202 4.920426 5.561080 16 H 2.137357 3.486848 4.664887 4.880762 4.766932 17 C 2.485726 1.343453 2.441595 3.675359 5.305160 18 H 3.486108 2.136542 2.700463 4.042743 5.935736 19 H 2.770863 2.141237 3.452344 4.601351 6.003270 11 12 13 14 15 11 H 0.000000 12 H 5.013075 0.000000 13 H 4.305614 2.493760 0.000000 14 C 2.640169 4.659653 5.307395 0.000000 15 H 3.720191 4.924162 6.003948 1.080068 0.000000 16 H 2.441641 5.614829 5.939618 1.079538 1.799911 17 C 4.659149 2.637215 4.573527 2.941796 2.698624 18 H 5.613703 2.434928 4.763444 4.022163 3.722158 19 H 4.926011 3.717325 5.561303 2.699756 2.080030 16 17 18 19 16 H 0.000000 17 C 4.021283 0.000000 18 H 5.101623 1.080417 0.000000 19 H 3.721891 1.080128 1.801165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138692 0.7312120 0.7160495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5636942266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126076280974E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000838531 0.000040689 -0.000873650 2 8 0.000041064 0.000057137 -0.000036618 3 8 -0.000536217 -0.000057224 -0.000468125 4 6 0.000223970 -0.000024975 0.000239993 5 6 0.000217003 -0.000014311 0.000238598 6 6 0.000147391 -0.000002806 0.000163363 7 6 0.000124837 0.000003257 0.000119087 8 6 0.000136392 -0.000002461 0.000124039 9 6 0.000185318 -0.000011391 0.000177445 10 1 0.000022551 -0.000002880 0.000023634 11 1 0.000021121 -0.000001659 0.000024059 12 1 0.000009076 0.000000612 0.000007438 13 1 0.000016479 -0.000001216 0.000015042 14 6 0.000107069 -0.000000830 0.000126447 15 1 0.000002630 0.000000422 0.000006711 16 1 0.000010841 -0.000000558 0.000012933 17 6 0.000094941 0.000014674 0.000087029 18 1 0.000006705 0.000001954 0.000005137 19 1 0.000007359 0.000001565 0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873650 RMS 0.000206158 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013392660 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91522 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.669386 0.372115 -1.120202 2 8 0 -2.808357 0.633276 -0.333822 3 8 0 -1.109859 -0.729287 -1.794268 4 6 0 -0.379382 -0.391580 1.919384 5 6 0 0.147730 0.785284 1.529080 6 6 0 1.275341 0.865380 0.584121 7 6 0 1.817542 -0.419474 0.066428 8 6 0 1.178758 -1.660065 0.540822 9 6 0 0.149045 -1.650854 1.408896 10 1 0 -1.212412 -0.445478 2.620598 11 1 0 -0.235720 1.732813 1.909275 12 1 0 1.580009 -2.593328 0.143340 13 1 0 -0.322132 -2.569145 1.755804 14 6 0 1.767765 2.061784 0.221624 15 1 0 2.592832 2.187004 -0.464021 16 1 0 1.384203 2.999909 0.593383 17 6 0 2.842081 -0.478817 -0.800568 18 1 0 3.238291 -1.406548 -1.187365 19 1 0 3.352459 0.390977 -1.187396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408493 0.000000 3 O 1.407310 2.621903 0.000000 4 C 3.389162 3.468022 3.799849 0.000000 5 C 3.239030 3.497422 3.862654 1.347291 0.000000 6 C 3.437942 4.192025 3.726778 2.470017 1.473387 7 C 3.767410 4.761031 3.482507 2.874143 2.525681 8 C 3.873071 4.682039 3.399524 2.436655 2.831854 9 C 3.714220 4.123170 3.562918 1.457945 2.439100 10 H 3.856276 3.526945 4.425167 1.090203 2.134519 11 H 3.617268 3.585934 4.532360 2.129269 1.090593 12 H 4.577004 5.467761 3.803205 3.441111 3.922591 13 H 4.328685 4.561068 4.075365 2.184451 3.394755 14 C 4.058261 4.825976 4.487161 3.675816 2.442009 15 H 4.678771 5.621731 4.897370 4.600410 3.451927 16 H 4.377908 4.902878 5.082138 4.046073 2.703509 17 C 4.602128 5.777720 4.082647 4.217057 3.779515 18 H 5.220484 6.438274 4.442232 4.875409 4.662056 19 H 5.022331 6.224384 4.640643 4.918447 4.219598 6 7 8 9 10 6 C 0.000000 7 C 1.487561 0.000000 8 C 2.527662 1.473825 0.000000 9 C 2.877539 2.470303 1.346828 0.000000 10 H 3.471959 3.962963 3.393873 2.185112 0.000000 11 H 2.189013 3.499186 3.922375 3.442037 2.490955 12 H 3.499968 2.188145 1.090860 2.130153 4.306702 13 H 3.964937 3.471783 2.134310 1.088858 2.459761 14 C 1.343603 2.486605 3.781663 4.220610 4.574155 15 H 2.140345 2.770592 4.220101 4.920271 5.560999 16 H 2.137323 3.486782 4.664796 4.880602 4.766833 17 C 2.485740 1.343460 2.441581 3.675302 5.305129 18 H 3.486115 2.136549 2.700477 4.042734 5.935738 19 H 2.770876 2.141233 3.452316 4.601268 6.003209 11 12 13 14 15 11 H 0.000000 12 H 5.013072 0.000000 13 H 4.305561 2.493745 0.000000 14 C 2.640140 4.659555 5.307248 0.000000 15 H 3.720152 4.924051 6.003798 1.080058 0.000000 16 H 2.441568 5.614729 5.939458 1.079539 1.799918 17 C 4.659121 2.637223 4.573484 2.941714 2.698516 18 H 5.613690 2.434979 4.763453 4.022067 3.722024 19 H 4.925944 3.717326 5.561238 2.699665 2.079909 16 17 18 19 16 H 0.000000 17 C 4.021199 0.000000 18 H 5.101527 1.080407 0.000000 19 H 3.721792 1.080122 1.801147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086857 0.7258964 0.7107777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1517380216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127081382574E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000790590 0.000026748 -0.000820187 2 8 0.000054925 0.000048887 -0.000042607 3 8 -0.000504442 -0.000065620 -0.000434160 4 6 0.000214779 -0.000020823 0.000231573 5 6 0.000213399 -0.000010356 0.000235200 6 6 0.000140311 0.000000582 0.000157856 7 6 0.000112795 0.000006352 0.000109621 8 6 0.000113241 0.000001528 0.000103527 9 6 0.000164835 -0.000005801 0.000157916 10 1 0.000022363 -0.000002603 0.000022975 11 1 0.000021819 -0.000001801 0.000024246 12 1 0.000006114 0.000001461 0.000005128 13 1 0.000014045 -0.000000686 0.000012850 14 6 0.000101727 0.000002016 0.000121110 15 1 0.000001496 0.000000545 0.000006425 16 1 0.000010808 -0.000000436 0.000012622 17 6 0.000088944 0.000016180 0.000083419 18 1 0.000005802 0.000002210 0.000004618 19 1 0.000007628 0.000001618 0.000007868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820187 RMS 0.000193869 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014627746 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21843 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.680508 0.372064 -1.133857 2 8 0 -2.808960 0.635456 -0.333450 3 8 0 -1.125497 -0.731500 -1.807820 4 6 0 -0.370382 -0.392154 1.929153 5 6 0 0.156704 0.784811 1.539307 6 6 0 1.281206 0.865385 0.590726 7 6 0 1.822102 -0.419166 0.070924 8 6 0 1.183284 -1.659910 0.544771 9 6 0 0.155648 -1.651088 1.415280 10 1 0 -1.201610 -0.446469 2.632408 11 1 0 -0.225109 1.732099 1.921658 12 1 0 1.582929 -2.592912 0.145098 13 1 0 -0.315513 -2.569502 1.761906 14 6 0 1.772019 2.061991 0.226705 15 1 0 2.594643 2.187601 -0.461783 16 1 0 1.389422 2.999914 0.599969 17 6 0 2.845812 -0.478098 -0.797088 18 1 0 3.241206 -1.405598 -1.185244 19 1 0 3.356411 0.391842 -1.183278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408343 0.000000 3 O 1.407166 2.622286 0.000000 4 C 3.417966 3.481669 3.827574 0.000000 5 C 3.269788 3.510654 3.891850 1.347237 0.000000 6 C 3.462557 4.199575 3.754369 2.469926 1.473365 7 C 3.787588 4.766811 3.509356 2.874149 2.525720 8 C 3.892045 4.688069 3.424485 2.436718 2.831895 9 C 3.736671 4.132220 3.588224 1.457973 2.439054 10 H 3.883824 3.542661 4.450018 1.090163 2.134463 11 H 3.647472 3.600615 4.559498 2.129228 1.090563 12 H 4.590951 5.471751 3.822868 3.441164 3.922620 13 H 4.347582 4.569415 4.096007 2.184451 3.394695 14 C 4.077612 4.830543 4.509820 3.675737 2.441998 15 H 4.693056 5.623571 4.916544 4.600335 3.451917 16 H 4.397297 4.907988 5.103501 4.045957 2.703448 17 C 4.617766 5.781990 4.105739 4.217070 3.779548 18 H 5.233162 6.441736 4.462074 4.875460 4.662105 19 H 5.037200 6.228431 4.662558 4.918421 4.219600 6 7 8 9 10 6 C 0.000000 7 C 1.487560 0.000000 8 C 2.527611 1.473793 0.000000 9 C 2.877396 2.470222 1.346811 0.000000 10 H 3.471858 3.962925 3.393874 2.185098 0.000000 11 H 2.188962 3.499175 3.922386 3.441997 2.490959 12 H 3.499920 2.188122 1.090847 2.130147 4.306690 13 H 3.964798 3.471709 2.134284 1.088865 2.459717 14 C 1.343604 2.486546 3.781576 4.220464 4.574084 15 H 2.140361 2.770528 4.220003 4.920121 5.560924 16 H 2.137290 3.486719 4.664708 4.880446 4.766740 17 C 2.485753 1.343465 2.441570 3.675250 5.305098 18 H 3.486121 2.136554 2.700494 4.042729 5.935740 19 H 2.770886 2.141229 3.452292 4.601190 6.003147 11 12 13 14 15 11 H 0.000000 12 H 5.013071 0.000000 13 H 4.305515 2.493732 0.000000 14 C 2.640116 4.659456 5.307104 0.000000 15 H 3.720117 4.923938 6.003651 1.080048 0.000000 16 H 2.441501 5.614629 5.939301 1.079540 1.799925 17 C 4.659088 2.637238 4.573445 2.941638 2.698419 18 H 5.613672 2.435037 4.763467 4.021975 3.721897 19 H 4.925870 3.717335 5.561178 2.699583 2.079806 16 17 18 19 16 H 0.000000 17 C 4.021120 0.000000 18 H 5.101434 1.080398 0.000000 19 H 3.721701 1.080116 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035825 0.7206858 0.7055635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7461089307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128026577934E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000742388 0.000012710 -0.000765910 2 8 0.000066915 0.000041949 -0.000048202 3 8 -0.000476236 -0.000071939 -0.000404267 4 6 0.000205449 -0.000017300 0.000222310 5 6 0.000208759 -0.000006895 0.000230278 6 6 0.000133239 0.000003566 0.000152129 7 6 0.000101750 0.000009021 0.000100929 8 6 0.000092610 0.000005164 0.000085423 9 6 0.000146038 -0.000000522 0.000140076 10 1 0.000022136 -0.000002403 0.000022120 11 1 0.000022361 -0.000002123 0.000024092 12 1 0.000003445 0.000002468 0.000003254 13 1 0.000011858 -0.000000092 0.000010887 14 6 0.000096640 0.000004574 0.000115949 15 1 0.000000446 0.000000649 0.000006271 16 1 0.000010748 -0.000000366 0.000012252 17 6 0.000083455 0.000017501 0.000079981 18 1 0.000005005 0.000002488 0.000004184 19 1 0.000007772 0.000001552 0.000008246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765910 RMS 0.000182005 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015885739 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52164 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.691513 0.371775 -1.147471 2 8 0 -2.809239 0.637576 -0.333177 3 8 0 -1.141213 -0.734065 -1.821296 4 6 0 -0.361263 -0.392586 1.939126 5 6 0 0.166001 0.784463 1.549947 6 6 0 1.287144 0.865520 0.597470 7 6 0 1.826493 -0.418726 0.075311 8 6 0 1.187241 -1.659587 0.548176 9 6 0 0.161845 -1.651150 1.421302 10 1 0 -1.190483 -0.447317 2.644653 11 1 0 -0.213798 1.731491 1.934857 12 1 0 1.584862 -2.592300 0.145854 13 1 0 -0.309565 -2.569660 1.767357 14 6 0 1.776314 2.062323 0.231883 15 1 0 2.596284 2.188324 -0.459677 16 1 0 1.394857 3.000041 0.606834 17 6 0 2.849530 -0.477277 -0.793527 18 1 0 3.243928 -1.404542 -1.183230 19 1 0 3.360677 0.392779 -1.178715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408203 0.000000 3 O 1.407036 2.622634 0.000000 4 C 3.446867 3.495309 3.855607 0.000000 5 C 3.301020 3.524172 3.921736 1.347187 0.000000 6 C 3.487263 4.206949 3.782330 2.469842 1.473344 7 C 3.807422 4.772070 3.536077 2.874155 2.525757 8 C 3.910099 4.693144 3.448578 2.436780 2.831935 9 C 3.758424 4.140507 3.612955 1.458000 2.439011 10 H 3.911796 3.558769 4.475417 1.090124 2.134412 11 H 3.678752 3.616206 4.587783 2.129194 1.090534 12 H 4.603593 5.474459 3.841121 3.441217 3.922649 13 H 4.365552 4.576787 4.115760 2.184451 3.394639 14 C 4.097120 4.834924 4.532912 3.675662 2.441991 15 H 4.707240 5.624989 4.935914 4.600265 3.451910 16 H 4.417131 4.913175 5.125525 4.045847 2.703393 17 C 4.633275 5.785887 4.128957 4.217080 3.779575 18 H 5.245489 6.444662 4.481755 4.875507 4.662149 19 H 5.052331 6.232394 4.685051 4.918391 4.219593 6 7 8 9 10 6 C 0.000000 7 C 1.487560 0.000000 8 C 2.527563 1.473764 0.000000 9 C 2.877260 2.470144 1.346796 0.000000 10 H 3.471763 3.962888 3.393875 2.185084 0.000000 11 H 2.188912 3.499162 3.922398 3.441962 2.490969 12 H 3.499874 2.188101 1.090835 2.130143 4.306680 13 H 3.964666 3.471640 2.134260 1.088872 2.459676 14 C 1.343606 2.486490 3.781489 4.220320 4.574017 15 H 2.140377 2.770469 4.219903 4.919972 5.560852 16 H 2.137257 3.486659 4.664619 4.880292 4.766652 17 C 2.485765 1.343470 2.441563 3.675200 5.305063 18 H 3.486126 2.136558 2.700514 4.042727 5.935737 19 H 2.770895 2.141225 3.452272 4.601115 6.003080 11 12 13 14 15 11 H 0.000000 12 H 5.013071 0.000000 13 H 4.305476 2.493720 0.000000 14 C 2.640097 4.659353 5.306961 0.000000 15 H 3.720087 4.923821 6.003503 1.080038 0.000000 16 H 2.441442 5.614524 5.939144 1.079543 1.799932 17 C 4.659046 2.637261 4.573410 2.941568 2.698336 18 H 5.613648 2.435105 4.763484 4.021889 3.721781 19 H 4.925785 3.717351 5.561121 2.699514 2.079734 16 17 18 19 16 H 0.000000 17 C 4.021047 0.000000 18 H 5.101347 1.080388 0.000000 19 H 3.721619 1.080110 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985726 0.7155798 0.7004113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3468577207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128914743935E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000693500 -0.000001197 -0.000710678 2 8 0.000076890 0.000036145 -0.000053342 3 8 -0.000451086 -0.000076373 -0.000377589 4 6 0.000195807 -0.000014338 0.000212053 5 6 0.000202990 -0.000003908 0.000223775 6 6 0.000126135 0.000006153 0.000146084 7 6 0.000091635 0.000011289 0.000092890 8 6 0.000074372 0.000008470 0.000069511 9 6 0.000128752 0.000004432 0.000123701 10 1 0.000021828 -0.000002272 0.000021063 11 1 0.000022723 -0.000002595 0.000023604 12 1 0.000001069 0.000003596 0.000001776 13 1 0.000009900 0.000000554 0.000009124 14 6 0.000091797 0.000006858 0.000110924 15 1 -0.000000496 0.000000741 0.000006228 16 1 0.000010657 -0.000000341 0.000011825 17 6 0.000078419 0.000018630 0.000076658 18 1 0.000004308 0.000002778 0.000003825 19 1 0.000007797 0.000001377 0.000008568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710678 RMS 0.000170416 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017174383 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82485 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.702360 0.371229 -1.160977 2 8 0 -2.809200 0.639656 -0.333016 3 8 0 -1.157077 -0.736970 -1.834765 4 6 0 -0.352052 -0.392877 1.949258 5 6 0 0.175591 0.784238 1.560947 6 6 0 1.293150 0.865784 0.604338 7 6 0 1.830725 -0.418153 0.079595 8 6 0 1.190652 -1.659092 0.551060 9 6 0 0.167638 -1.651038 1.426958 10 1 0 -1.179075 -0.448027 2.657268 11 1 0 -0.201841 1.730984 1.948793 12 1 0 1.585857 -2.591489 0.145666 13 1 0 -0.304275 -2.569617 1.772169 14 6 0 1.780657 2.062781 0.237166 15 1 0 2.597784 2.189176 -0.457664 16 1 0 1.400503 3.000289 0.613970 17 6 0 2.853246 -0.476353 -0.789881 18 1 0 3.246482 -1.403377 -1.181303 19 1 0 3.365257 0.393785 -1.173717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408072 0.000000 3 O 1.406922 2.622949 0.000000 4 C 3.475738 3.508914 3.883980 0.000000 5 C 3.332589 3.537934 3.952334 1.347142 0.000000 6 C 3.511981 4.214148 3.810729 2.469763 1.473326 7 C 3.826857 4.776831 3.562777 2.874160 2.525791 8 C 3.927187 4.697302 3.471931 2.436841 2.831975 9 C 3.779400 4.148054 3.637201 1.458027 2.438972 10 H 3.940052 3.575215 4.501371 1.090086 2.134365 11 H 3.710952 3.632625 4.617205 2.129166 1.090507 12 H 4.614909 5.475944 3.858113 3.441268 3.922678 13 H 4.382530 4.583218 4.134712 2.184453 3.394588 14 C 4.116742 4.839130 4.556510 3.675590 2.441988 15 H 4.721316 5.626013 4.955574 4.600196 3.451907 16 H 4.437359 4.918431 5.148263 4.045741 2.703342 17 C 4.648619 5.789430 4.152396 4.217083 3.779593 18 H 5.257440 6.447081 4.501382 4.875548 4.662185 19 H 5.067684 6.236277 4.708194 4.918353 4.219575 6 7 8 9 10 6 C 0.000000 7 C 1.487561 0.000000 8 C 2.527517 1.473737 0.000000 9 C 2.877129 2.470071 1.346782 0.000000 10 H 3.471674 3.962851 3.393876 2.185070 0.000000 11 H 2.188865 3.499146 3.922411 3.441932 2.490986 12 H 3.499827 2.188084 1.090823 2.130142 4.306672 13 H 3.964539 3.471574 2.134237 1.088880 2.459638 14 C 1.343607 2.486437 3.781398 4.220176 4.573955 15 H 2.140394 2.770414 4.219800 4.919822 5.560783 16 H 2.137224 3.486602 4.664528 4.880138 4.766568 17 C 2.485775 1.343475 2.441560 3.675153 5.305021 18 H 3.486131 2.136562 2.700538 4.042727 5.935728 19 H 2.770900 2.141220 3.452256 4.601041 6.003003 11 12 13 14 15 11 H 0.000000 12 H 5.013073 0.000000 13 H 4.305444 2.493710 0.000000 14 C 2.640086 4.659243 5.306814 0.000000 15 H 3.720064 4.923694 6.003350 1.080028 0.000000 16 H 2.441392 5.614414 5.938985 1.079545 1.799940 17 C 4.658994 2.637295 4.573379 2.941509 2.698272 18 H 5.613613 2.435186 4.763505 4.021809 3.721680 19 H 4.925684 3.717378 5.561066 2.699462 2.079706 16 17 18 19 16 H 0.000000 17 C 4.020982 0.000000 18 H 5.101266 1.080380 0.000000 19 H 3.721551 1.080104 1.801099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936703 0.7105761 0.6953239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9539462298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129747880425E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. 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 16 -0.000643719 -0.000014831 -0.000654652 2 8 0.000084794 0.000031292 -0.000057983 3 8 -0.000428564 -0.000079029 -0.000353335 4 6 0.000185755 -0.000011883 0.000200754 5 6 0.000196078 -0.000001365 0.000215730 6 6 0.000118997 0.000008356 0.000139694 7 6 0.000082385 0.000013172 0.000085411 8 6 0.000058394 0.000011473 0.000055575 9 6 0.000112818 0.000009051 0.000108609 10 1 0.000021418 -0.000002197 0.000019816 11 1 0.000022891 -0.000003187 0.000022809 12 1 -0.000001011 0.000004808 0.000000654 13 1 0.000008153 0.000001239 0.000007541 14 6 0.000087198 0.000008883 0.000106005 15 1 -0.000001314 0.000000824 0.000006268 16 1 0.000010530 -0.000000354 0.000011344 17 6 0.000073783 0.000019571 0.000073397 18 1 0.000003706 0.000003073 0.000003533 19 1 0.000007709 0.000001105 0.000008829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654652 RMS 0.000159014 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018512115 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12806 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.713006 0.370408 -1.174309 2 8 0 -2.808853 0.641717 -0.332980 3 8 0 -1.173166 -0.740205 -1.848293 4 6 0 -0.342776 -0.393030 1.959503 5 6 0 0.185440 0.784132 1.572257 6 6 0 1.299221 0.866178 0.611319 7 6 0 1.834810 -0.417446 0.083780 8 6 0 1.193542 -1.658421 0.553447 9 6 0 0.173034 -1.650749 1.432248 10 1 0 -1.167433 -0.448605 2.670178 11 1 0 -0.189292 1.730572 1.963384 12 1 0 1.585967 -2.590468 0.144594 13 1 0 -0.299629 -2.569367 1.776352 14 6 0 1.785059 2.063368 0.242564 15 1 0 2.599178 2.190162 -0.455701 16 1 0 1.406358 3.000659 0.621374 17 6 0 2.856973 -0.475325 -0.786143 18 1 0 3.248893 -1.402103 -1.179440 19 1 0 3.370152 0.394861 -1.168292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407950 0.000000 3 O 1.406821 2.623233 0.000000 4 C 3.504447 3.522458 3.912721 0.000000 5 C 3.364356 3.551901 3.983664 1.347101 0.000000 6 C 3.536632 4.221179 3.839642 2.469688 1.473310 7 C 3.845842 4.781121 3.589568 2.874163 2.525822 8 C 3.943262 4.700590 3.494679 2.436900 2.832015 9 C 3.799521 4.154886 3.661051 1.458052 2.438935 10 H 3.968439 3.591938 4.527873 1.090049 2.134323 11 H 3.743911 3.649793 4.647755 2.129145 1.090483 12 H 4.624880 5.476270 3.874001 3.441319 3.922707 13 H 4.398445 4.588741 4.152945 2.184456 3.394540 14 C 4.136436 4.843177 4.580698 3.675520 2.441989 15 H 4.735276 5.626681 4.975635 4.600129 3.451908 16 H 4.457929 4.923759 5.171776 4.045638 2.703297 17 C 4.663759 5.792644 4.176164 4.217077 3.779600 18 H 5.268992 6.449030 4.521071 4.875580 4.662211 19 H 5.083220 6.240095 4.732073 4.918303 4.219542 6 7 8 9 10 6 C 0.000000 7 C 1.487562 0.000000 8 C 2.527472 1.473713 0.000000 9 C 2.877003 2.470001 1.346769 0.000000 10 H 3.471590 3.962813 3.393878 2.185056 0.000000 11 H 2.188820 3.499126 3.922426 3.441906 2.491009 12 H 3.499780 2.188070 1.090812 2.130142 4.306665 13 H 3.964416 3.471512 2.134217 1.088888 2.459601 14 C 1.343608 2.486387 3.781302 4.220028 4.573896 15 H 2.140409 2.770364 4.219690 4.919667 5.560716 16 H 2.137192 3.486548 4.664432 4.879980 4.766489 17 C 2.485783 1.343478 2.441561 3.675107 5.304970 18 H 3.486135 2.136564 2.700568 4.042728 5.935710 19 H 2.770903 2.141215 3.452243 4.600967 6.002912 11 12 13 14 15 11 H 0.000000 12 H 5.013076 0.000000 13 H 4.305419 2.493703 0.000000 14 C 2.640083 4.659123 5.306662 0.000000 15 H 3.720049 4.923554 6.003188 1.080019 0.000000 16 H 2.441355 5.614293 5.938818 1.079549 1.799948 17 C 4.658928 2.637340 4.573350 2.941462 2.698235 18 H 5.613565 2.435283 4.763531 4.021740 3.721599 19 H 4.925562 3.717416 5.561013 2.699434 2.079733 16 17 18 19 16 H 0.000000 17 C 4.020926 0.000000 18 H 5.101194 1.080371 0.000000 19 H 3.721501 1.080099 1.801085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888911 0.7056709 0.6903030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5672844863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130527438113E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000593004 -0.000028123 -0.000598324 2 8 0.000090580 0.000027220 -0.000062039 3 8 -0.000408312 -0.000079963 -0.000330792 4 6 0.000175267 -0.000009862 0.000188466 5 6 0.000188078 0.000000760 0.000206284 6 6 0.000111846 0.000010187 0.000132964 7 6 0.000073951 0.000014694 0.000078416 8 6 0.000044530 0.000014185 0.000043420 9 6 0.000098112 0.000013318 0.000094655 10 1 0.000020889 -0.000002167 0.000018405 11 1 0.000022862 -0.000003869 0.000021740 12 1 -0.000002801 0.000006064 -0.000000155 13 1 0.000006599 0.000001952 0.000006118 14 6 0.000082827 0.000010665 0.000101164 15 1 -0.000001993 0.000000900 0.000006370 16 1 0.000010369 -0.000000397 0.000010821 17 6 0.000069492 0.000020323 0.000070163 18 1 0.000003191 0.000003364 0.000003292 19 1 0.000007516 0.000000746 0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598324 RMS 0.000147774 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019906395 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43127 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.723407 0.369296 -1.187400 2 8 0 -2.808214 0.643775 -0.333084 3 8 0 -1.189565 -0.743767 -1.861937 4 6 0 -0.333466 -0.393045 1.969810 5 6 0 0.195517 0.784143 1.583824 6 6 0 1.305355 0.866704 0.618400 7 6 0 1.838762 -0.416600 0.087874 8 6 0 1.195938 -1.657566 0.555360 9 6 0 0.178035 -1.650281 1.437164 10 1 0 -1.155609 -0.449055 2.683303 11 1 0 -0.176206 1.730251 1.978549 12 1 0 1.585247 -2.589230 0.142698 13 1 0 -0.295618 -2.568906 1.779910 14 6 0 1.789534 2.064084 0.248088 15 1 0 2.600505 2.191286 -0.453742 16 1 0 1.412426 3.001153 0.629046 17 6 0 2.860725 -0.474191 -0.782307 18 1 0 3.251189 -1.400716 -1.177622 19 1 0 3.375364 0.396007 -1.162447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407836 0.000000 3 O 1.406733 2.623488 0.000000 4 C 3.532857 3.535915 3.941851 0.000000 5 C 3.396182 3.566040 4.015748 1.347064 0.000000 6 C 3.561141 4.228058 3.869149 2.469618 1.473297 7 C 3.864324 4.784975 3.616567 2.874163 2.525848 8 C 3.958277 4.703056 3.516955 2.436957 2.832053 9 C 3.818705 4.161027 3.684584 1.458076 2.438900 10 H 3.996803 3.608874 4.554911 1.090013 2.134284 11 H 3.777467 3.667635 4.679422 2.129130 1.090461 12 H 4.633490 5.475508 3.888942 3.441370 3.922734 13 H 4.413224 4.593387 4.170530 2.184460 3.394496 14 C 4.156162 4.847095 4.605569 3.675452 2.441994 15 H 4.749117 5.627041 4.996216 4.600061 3.451912 16 H 4.478793 4.929171 5.196130 4.045537 2.703258 17 C 4.678657 5.795560 4.200371 4.217060 3.779592 18 H 5.280118 6.450547 4.540943 4.875601 4.662224 19 H 5.098901 6.243866 4.756778 4.918237 4.219489 6 7 8 9 10 6 C 0.000000 7 C 1.487564 0.000000 8 C 2.527427 1.473691 0.000000 9 C 2.876880 2.469933 1.346758 0.000000 10 H 3.471511 3.962772 3.393879 2.185043 0.000000 11 H 2.188776 3.499102 3.922441 3.441885 2.491040 12 H 3.499730 2.188058 1.090802 2.130145 4.306660 13 H 3.964295 3.471453 2.134198 1.088896 2.459568 14 C 1.343607 2.486340 3.781198 4.219874 4.573840 15 H 2.140425 2.770319 4.219569 4.919504 5.560651 16 H 2.137159 3.486497 4.664328 4.879816 4.766414 17 C 2.485790 1.343481 2.441567 3.675060 5.304905 18 H 3.486138 2.136566 2.700603 4.042730 5.935678 19 H 2.770904 2.141209 3.452235 4.600890 6.002802 11 12 13 14 15 11 H 0.000000 12 H 5.013081 0.000000 13 H 4.305400 2.493698 0.000000 14 C 2.640090 4.658989 5.306500 0.000000 15 H 3.720043 4.923395 6.003012 1.080009 0.000000 16 H 2.441332 5.614159 5.938641 1.079554 1.799957 17 C 4.658845 2.637398 4.573324 2.941429 2.698228 18 H 5.613502 2.435400 4.763560 4.021682 3.721541 19 H 4.925415 3.717467 5.560961 2.699434 2.079830 16 17 18 19 16 H 0.000000 17 C 4.020883 0.000000 18 H 5.101132 1.080363 0.000000 19 H 3.721472 1.080095 1.801073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842516 0.7008602 0.6853507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1867770429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131254622926E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000541527 -0.000041074 -0.000542420 2 8 0.000094274 0.000023774 -0.000065424 3 8 -0.000390027 -0.000079175 -0.000309326 4 6 0.000164381 -0.000008208 0.000175314 5 6 0.000179117 0.000002492 0.000195656 6 6 0.000104730 0.000011657 0.000125944 7 6 0.000066281 0.000015877 0.000071856 8 6 0.000032636 0.000016627 0.000032847 9 6 0.000084535 0.000017226 0.000081742 10 1 0.000020235 -0.000002171 0.000016860 11 1 0.000022643 -0.000004616 0.000020442 12 1 -0.000004307 0.000007331 -0.000000696 13 1 0.000005222 0.000002683 0.000004836 14 6 0.000078686 0.000012213 0.000096402 15 1 -0.000002531 0.000000973 0.000006504 16 1 0.000010173 -0.000000466 0.000010260 17 6 0.000065499 0.000020896 0.000066928 18 1 0.000002755 0.000003649 0.000003098 19 1 0.000007224 0.000000311 0.000009177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542420 RMS 0.000136724 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021371861 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73448 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.733514 0.367877 -1.200186 2 8 0 -2.807302 0.645846 -0.333346 3 8 0 -1.206356 -0.747653 -1.875749 4 6 0 -0.324156 -0.392925 1.980126 5 6 0 0.205789 0.784269 1.595597 6 6 0 1.311553 0.867363 0.625572 7 6 0 1.842596 -0.415612 0.091881 8 6 0 1.197864 -1.656522 0.556818 9 6 0 0.182641 -1.649627 1.441694 10 1 0 -1.143660 -0.449381 2.696560 11 1 0 -0.162635 1.730014 1.994208 12 1 0 1.583752 -2.587763 0.140033 13 1 0 -0.292234 -2.568228 1.782840 14 6 0 1.794100 2.064934 0.253752 15 1 0 2.601809 2.192551 -0.451739 16 1 0 1.418711 3.001771 0.636987 17 6 0 2.864518 -0.472949 -0.778366 18 1 0 3.253397 -1.399213 -1.175830 19 1 0 3.380897 0.397222 -1.156190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407729 0.000000 3 O 1.406658 2.623714 0.000000 4 C 3.560828 3.549255 3.971383 0.000000 5 C 3.427927 3.580321 4.048603 1.347030 0.000000 6 C 3.585431 4.234804 3.899327 2.469552 1.473285 7 C 3.882249 4.788430 3.643889 2.874160 2.525868 8 C 3.972183 4.704747 3.538884 2.437012 2.832091 9 C 3.836862 4.166501 3.707870 1.458099 2.438868 10 H 4.024981 3.625956 4.582456 1.089978 2.134250 11 H 3.811461 3.686081 4.712192 2.129121 1.090441 12 H 4.640717 5.473726 3.903087 3.441420 3.922761 13 H 4.426788 4.597182 4.187528 2.184465 3.394455 14 C 4.175883 4.850917 4.631215 3.675383 2.442003 15 H 4.762839 5.627148 5.017443 4.599992 3.451921 16 H 4.499903 4.934685 5.221398 4.045438 2.703225 17 C 4.693274 5.798215 4.225131 4.217028 3.779569 18 H 5.290792 6.451676 4.561120 4.875609 4.662222 19 H 5.114685 6.247615 4.782405 4.918153 4.219413 6 7 8 9 10 6 C 0.000000 7 C 1.487567 0.000000 8 C 2.527380 1.473671 0.000000 9 C 2.876758 2.469866 1.346748 0.000000 10 H 3.471437 3.962728 3.393880 2.185029 0.000000 11 H 2.188736 3.499073 3.922458 3.441869 2.491078 12 H 3.499677 2.188050 1.090793 2.130149 4.306656 13 H 3.964176 3.471397 2.134181 1.088905 2.459537 14 C 1.343606 2.486294 3.781082 4.219712 4.573786 15 H 2.140440 2.770279 4.219434 4.919329 5.560587 16 H 2.137127 3.486448 4.664215 4.879644 4.766344 17 C 2.485795 1.343482 2.441577 3.675011 5.304824 18 H 3.486140 2.136568 2.700647 4.042732 5.935629 19 H 2.770901 2.141203 3.452230 4.600808 6.002669 11 12 13 14 15 11 H 0.000000 12 H 5.013086 0.000000 13 H 4.305387 2.493696 0.000000 14 C 2.640108 4.658838 5.306325 0.000000 15 H 3.720047 4.923215 6.002820 1.079999 0.000000 16 H 2.441326 5.614009 5.938451 1.079560 1.799967 17 C 4.658742 2.637472 4.573298 2.941414 2.698258 18 H 5.613420 2.435541 4.763594 4.021637 3.721511 19 H 4.925238 3.717534 5.560906 2.699468 2.080009 16 17 18 19 16 H 0.000000 17 C 4.020853 0.000000 18 H 5.101082 1.080356 0.000000 19 H 3.721469 1.080090 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797690 0.6961395 0.6804687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8123606793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131930650714E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000489631 -0.000053760 -0.000487854 2 8 0.000095942 0.000020839 -0.000068034 3 8 -0.000373438 -0.000076625 -0.000288382 4 6 0.000153201 -0.000006861 0.000161493 5 6 0.000169357 0.000003851 0.000184105 6 6 0.000097698 0.000012780 0.000118707 7 6 0.000059328 0.000016737 0.000065692 8 6 0.000022568 0.000018811 0.000023674 9 6 0.000071996 0.000020773 0.000069801 10 1 0.000019456 -0.000002203 0.000015223 11 1 0.000022249 -0.000005412 0.000018961 12 1 -0.000005544 0.000008580 -0.000001012 13 1 0.000004012 0.000003426 0.000003683 14 6 0.000074783 0.000013551 0.000091723 15 1 -0.000002924 0.000001043 0.000006658 16 1 0.000009948 -0.000000559 0.000009671 17 6 0.000061766 0.000021296 0.000063686 18 1 0.000002389 0.000003921 0.000002937 19 1 0.000006843 -0.000000188 0.000009267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489631 RMS 0.000125933 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022928933 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03769 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.743281 0.366134 -1.212605 2 8 0 -2.806139 0.647943 -0.333778 3 8 0 -1.223624 -0.751865 -1.889765 4 6 0 -0.314879 -0.392668 1.990395 5 6 0 0.216226 0.784509 1.607525 6 6 0 1.317817 0.868157 0.632825 7 6 0 1.846327 -0.414477 0.095808 8 6 0 1.199345 -1.655281 0.557836 9 6 0 0.186851 -1.648784 1.445823 10 1 0 -1.131647 -0.449587 2.709860 11 1 0 -0.148633 1.729857 2.010286 12 1 0 1.581535 -2.586056 0.136649 13 1 0 -0.289476 -2.567325 1.785133 14 6 0 1.798776 2.065919 0.259572 15 1 0 2.603136 2.193965 -0.449643 16 1 0 1.425224 3.002515 0.645202 17 6 0 2.868368 -0.471596 -0.774315 18 1 0 3.255542 -1.397590 -1.174048 19 1 0 3.386757 0.398506 -1.149525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407629 0.000000 3 O 1.406596 2.623912 0.000000 4 C 3.588220 3.562447 4.001311 0.000000 5 C 3.459455 3.594718 4.082236 1.346999 0.000000 6 C 3.609426 4.241442 3.930249 2.469488 1.473275 7 C 3.899561 4.791526 3.671638 2.874152 2.525883 8 C 3.984925 4.705712 3.560575 2.437067 2.832127 9 C 3.853900 4.171323 3.730959 1.458123 2.438837 10 H 4.052805 3.643107 4.610465 1.089944 2.134220 11 H 3.845733 3.705065 4.746045 2.129118 1.090423 12 H 4.646538 5.470991 3.916571 3.441470 3.922786 13 H 4.439049 4.600144 4.203974 2.184471 3.394417 14 C 4.195561 4.854684 4.657731 3.675314 2.442018 15 H 4.776443 5.627065 5.039440 4.599920 3.451933 16 H 4.521213 4.940328 5.247650 4.045339 2.703201 17 C 4.707568 5.800644 4.250550 4.216980 3.779526 18 H 5.300985 6.452460 4.581718 4.875600 4.662204 19 H 5.130528 6.251370 4.809046 4.918045 4.219312 6 7 8 9 10 6 C 0.000000 7 C 1.487569 0.000000 8 C 2.527331 1.473652 0.000000 9 C 2.876637 2.469801 1.346739 0.000000 10 H 3.471368 3.962679 3.393881 2.185017 0.000000 11 H 2.188698 3.499037 3.922476 3.441858 2.491123 12 H 3.499618 2.188044 1.090784 2.130155 4.306654 13 H 3.964056 3.471343 2.134167 1.088915 2.459509 14 C 1.343604 2.486251 3.780954 4.219539 4.573735 15 H 2.140455 2.770243 4.219282 4.919140 5.560524 16 H 2.137095 3.486402 4.664089 4.879462 4.766279 17 C 2.485799 1.343482 2.441593 3.674959 5.304722 18 H 3.486141 2.136570 2.700699 4.042733 5.935560 19 H 2.770895 2.141196 3.452230 4.600720 6.002507 11 12 13 14 15 11 H 0.000000 12 H 5.013093 0.000000 13 H 4.305380 2.493698 0.000000 14 C 2.640139 4.658667 5.306136 0.000000 15 H 3.720064 4.923008 6.002608 1.079990 0.000000 16 H 2.441340 5.613839 5.938245 1.079567 1.799977 17 C 4.658615 2.637562 4.573273 2.941417 2.698328 18 H 5.613316 2.435709 4.763631 4.021608 3.721513 19 H 4.925027 3.717617 5.560850 2.699539 2.080281 16 17 18 19 16 H 0.000000 17 C 4.020839 0.000000 18 H 5.101045 1.080349 0.000000 19 H 3.721495 1.080087 1.801049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754620 0.6915055 0.6756600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4440546231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132556933294E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000437856 -0.000066291 -0.000435630 2 8 0.000095751 0.000018281 -0.000069796 3 8 -0.000358298 -0.000072225 -0.000267461 4 6 0.000141861 -0.000005756 0.000147227 5 6 0.000158975 0.000004849 0.000171927 6 6 0.000090837 0.000013570 0.000111351 7 6 0.000053039 0.000017291 0.000059899 8 6 0.000014175 0.000020753 0.000015722 9 6 0.000060448 0.000023954 0.000058816 10 1 0.000018564 -0.000002249 0.000013538 11 1 0.000021707 -0.000006234 0.000017350 12 1 -0.000006526 0.000009791 -0.000001145 13 1 0.000002956 0.000004176 0.000002644 14 6 0.000071113 0.000014677 0.000087139 15 1 -0.000003178 0.000001113 0.000006800 16 1 0.000009708 -0.000000671 0.000009074 17 6 0.000058261 0.000021538 0.000060432 18 1 0.000002077 0.000004181 0.000002799 19 1 0.000006386 -0.000000747 0.000009317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437856 RMS 0.000115505 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024628221 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34090 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752658 0.364053 -1.224596 2 8 0 -2.804748 0.650076 -0.334395 3 8 0 -1.241439 -0.756405 -1.904008 4 6 0 -0.305675 -0.392273 2.000558 5 6 0 0.226795 0.784861 1.619557 6 6 0 1.324148 0.869089 0.640150 7 6 0 1.849970 -0.413192 0.099655 8 6 0 1.200402 -1.653834 0.558425 9 6 0 0.190659 -1.647744 1.449529 10 1 0 -1.119634 -0.449676 2.723111 11 1 0 -0.134252 1.729774 2.026706 12 1 0 1.578646 -2.584097 0.132590 13 1 0 -0.287347 -2.566187 1.786769 14 6 0 1.803585 2.067042 0.265566 15 1 0 2.604535 2.195530 -0.447404 16 1 0 1.431977 3.003387 0.653699 17 6 0 2.872290 -0.470130 -0.770151 18 1 0 3.257650 -1.395843 -1.172261 19 1 0 3.392951 0.399858 -1.142457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407537 0.000000 3 O 1.406546 2.624083 0.000000 4 C 3.614888 3.575453 4.031610 0.000000 5 C 3.490633 3.609203 4.116639 1.346971 0.000000 6 C 3.633053 4.247998 3.961970 2.469427 1.473267 7 C 3.916207 4.794303 3.699901 2.874139 2.525891 8 C 3.996449 4.705992 3.582114 2.437120 2.832163 9 C 3.869723 4.175503 3.753878 1.458145 2.438808 10 H 4.080106 3.660247 4.638874 1.089912 2.134195 11 H 3.880129 3.724526 4.780948 2.129121 1.090407 12 H 4.650929 5.467367 3.929513 3.441520 3.922811 13 H 4.449918 4.602281 4.219886 2.184478 3.394381 14 C 4.215165 4.858444 4.685197 3.675243 2.442037 15 H 4.789934 5.626859 5.062324 4.599844 3.451950 16 H 4.542684 4.946134 5.274946 4.045241 2.703184 17 C 4.721497 5.802888 4.276722 4.216913 3.779464 18 H 5.310665 6.452943 4.602839 4.875574 4.662167 19 H 5.146390 6.255162 4.836784 4.917912 4.219181 6 7 8 9 10 6 C 0.000000 7 C 1.487572 0.000000 8 C 2.527278 1.473635 0.000000 9 C 2.876516 2.469736 1.346731 0.000000 10 H 3.471303 3.962626 3.393882 2.185005 0.000000 11 H 2.188663 3.498995 3.922494 3.441850 2.491177 12 H 3.499555 2.188042 1.090776 2.130163 4.306654 13 H 3.963934 3.471292 2.134154 1.088925 2.459484 14 C 1.343601 2.486210 3.780809 4.219353 4.573687 15 H 2.140469 2.770211 4.219110 4.918934 5.560460 16 H 2.137063 3.486359 4.663949 4.879267 4.766218 17 C 2.485800 1.343482 2.441614 3.674902 5.304598 18 H 3.486142 2.136572 2.700760 4.042731 5.935468 19 H 2.770887 2.141188 3.452235 4.600625 6.002313 11 12 13 14 15 11 H 0.000000 12 H 5.013101 0.000000 13 H 4.305380 2.493704 0.000000 14 C 2.640185 4.658473 5.305928 0.000000 15 H 3.720095 4.922771 6.002371 1.079980 0.000000 16 H 2.441375 5.613648 5.938020 1.079575 1.799987 17 C 4.658464 2.637672 4.573249 2.941442 2.698444 18 H 5.613188 2.435906 4.763672 4.021595 3.721550 19 H 4.924778 3.717719 5.560790 2.699651 2.080657 16 17 18 19 16 H 0.000000 17 C 4.020842 0.000000 18 H 5.101024 1.080343 0.000000 19 H 3.721554 1.080083 1.801038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713503 0.6869556 0.6709278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0819941211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000443 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133135188407E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000386836 -0.000078822 -0.000386683 2 8 0.000093914 0.000016050 -0.000070674 3 8 -0.000344375 -0.000065914 -0.000246190 4 6 0.000130528 -0.000004833 0.000132773 5 6 0.000148192 0.000005494 0.000159417 6 6 0.000084196 0.000014045 0.000103969 7 6 0.000047384 0.000017559 0.000054461 8 6 0.000007306 0.000022470 0.000008839 9 6 0.000049836 0.000026777 0.000048740 10 1 0.000017569 -0.000002308 0.000011844 11 1 0.000021030 -0.000007079 0.000015654 12 1 -0.000007274 0.000010940 -0.000001132 13 1 0.000002051 0.000004933 0.000001713 14 6 0.000067705 0.000015613 0.000082691 15 1 -0.000003295 0.000001184 0.000006926 16 1 0.000009447 -0.000000804 0.000008466 17 6 0.000054952 0.000021628 0.000057181 18 1 0.000001823 0.000004426 0.000002682 19 1 0.000005849 -0.000001357 0.000009322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386836 RMS 0.000105558 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026554966 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64410 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.761603 0.361621 -1.236107 2 8 0 -2.803154 0.652255 -0.335205 3 8 0 -1.259863 -0.761274 -1.918478 4 6 0 -0.296585 -0.391741 2.010553 5 6 0 0.237464 0.785324 1.631642 6 6 0 1.330550 0.870162 0.647537 7 6 0 1.853538 -0.411751 0.103425 8 6 0 1.201056 -1.652173 0.558593 9 6 0 0.194054 -1.646501 1.452786 10 1 0 -1.107693 -0.449648 2.736218 11 1 0 -0.119544 1.729762 2.043396 12 1 0 1.575134 -2.581873 0.127896 13 1 0 -0.285856 -2.564806 1.787725 14 6 0 1.808552 2.068306 0.271751 15 1 0 2.606062 2.197251 -0.444970 16 1 0 1.438989 3.004388 0.662488 17 6 0 2.876298 -0.468547 -0.765870 18 1 0 3.259742 -1.393969 -1.170461 19 1 0 3.399484 0.401280 -1.134993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407452 0.000000 3 O 1.406508 2.624226 0.000000 4 C 3.640691 3.588231 4.062234 0.000000 5 C 3.521331 3.623749 4.151783 1.346946 0.000000 6 C 3.656246 4.254501 3.994528 2.469368 1.473260 7 C 3.932136 4.796800 3.728743 2.874121 2.525893 8 C 4.006702 4.705631 3.603568 2.437172 2.832197 9 C 3.884236 4.179049 3.776628 1.458168 2.438780 10 H 4.106716 3.677284 4.667597 1.089881 2.134173 11 H 3.914499 3.744399 4.816848 2.129130 1.090394 12 H 4.653866 5.462916 3.942009 3.441571 3.922835 13 H 4.459300 4.603597 4.235252 2.184486 3.394348 14 C 4.234668 4.862246 4.713682 3.675169 2.442061 15 H 4.803325 5.626605 5.086204 4.599764 3.451972 16 H 4.564282 4.952141 5.303339 4.045143 2.703176 17 C 4.735021 5.804985 4.303722 4.216825 3.779379 18 H 5.319803 6.453170 4.624572 4.875528 4.662109 19 H 5.162229 6.259023 4.865686 4.917751 4.219020 6 7 8 9 10 6 C 0.000000 7 C 1.487574 0.000000 8 C 2.527222 1.473621 0.000000 9 C 2.876394 2.469670 1.346725 0.000000 10 H 3.471241 3.962566 3.393883 2.184995 0.000000 11 H 2.188631 3.498946 3.922513 3.441848 2.491238 12 H 3.499484 2.188044 1.090768 2.130173 4.306657 13 H 3.963811 3.471242 2.134144 1.088936 2.459461 14 C 1.343597 2.486170 3.780648 4.219152 4.573640 15 H 2.140483 2.770184 4.218915 4.918708 5.560396 16 H 2.137032 3.486318 4.663793 4.879058 4.766163 17 C 2.485800 1.343480 2.441641 3.674840 5.304448 18 H 3.486142 2.136573 2.700831 4.042727 5.935350 19 H 2.770876 2.141179 3.452244 4.600521 6.002083 11 12 13 14 15 11 H 0.000000 12 H 5.013110 0.000000 13 H 4.305385 2.493714 0.000000 14 C 2.640245 4.658256 5.305700 0.000000 15 H 3.720140 4.922500 6.002108 1.079971 0.000000 16 H 2.441435 5.613433 5.937775 1.079584 1.799998 17 C 4.658284 2.637800 4.573223 2.941490 2.698608 18 H 5.613034 2.436134 4.763716 4.021601 3.721625 19 H 4.924488 3.717841 5.560726 2.699810 2.081145 16 17 18 19 16 H 0.000000 17 C 4.020864 0.000000 18 H 5.101018 1.080337 0.000000 19 H 3.721647 1.080081 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674546 0.6824886 0.6662763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7264352424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133667475243E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000337318 -0.000091452 -0.000341878 2 8 0.000090704 0.000014056 -0.000070653 3 8 -0.000331411 -0.000057653 -0.000224275 4 6 0.000119365 -0.000004042 0.000118371 5 6 0.000137173 0.000005801 0.000146854 6 6 0.000077856 0.000014219 0.000096659 7 6 0.000042312 0.000017559 0.000049365 8 6 0.000001820 0.000023972 0.000002876 9 6 0.000040147 0.000029242 0.000039597 10 1 0.000016492 -0.000002368 0.000010188 11 1 0.000020249 -0.000007926 0.000013921 12 1 -0.000007808 0.000012013 -0.000001017 13 1 0.000001286 0.000005697 0.000000877 14 6 0.000064552 0.000016353 0.000078409 15 1 -0.000003282 0.000001258 0.000007005 16 1 0.000009182 -0.000000954 0.000007874 17 6 0.000051823 0.000021585 0.000053951 18 1 0.000001606 0.000004658 0.000002577 19 1 0.000005252 -0.000002016 0.000009299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341878 RMS 0.000096213 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028865011 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94730 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.770076 0.358823 -1.247090 2 8 0 -2.801383 0.654484 -0.336216 3 8 0 -1.278939 -0.766473 -1.933155 4 6 0 -0.287651 -0.391069 2.020317 5 6 0 0.248199 0.785898 1.643729 6 6 0 1.337026 0.871375 0.654977 7 6 0 1.857045 -0.410152 0.107116 8 6 0 1.201324 -1.650290 0.558342 9 6 0 0.197026 -1.645047 1.455564 10 1 0 -1.095896 -0.449504 2.749083 11 1 0 -0.104566 1.729813 2.060280 12 1 0 1.571044 -2.579373 0.122598 13 1 0 -0.285011 -2.563171 1.787973 14 6 0 1.813707 2.069712 0.278146 15 1 0 2.607773 2.199131 -0.442289 16 1 0 1.446279 3.005516 0.671582 17 6 0 2.880406 -0.466847 -0.761474 18 1 0 3.261840 -1.391963 -1.168640 19 1 0 3.406362 0.402768 -1.127140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407374 0.000000 3 O 1.406482 2.624341 0.000000 4 C 3.665497 3.600732 4.093107 0.000000 5 C 3.551431 3.638323 4.187613 1.346924 0.000000 6 C 3.678947 4.260978 4.027934 2.469311 1.473256 7 C 3.947303 4.799056 3.758200 2.874096 2.525887 8 C 4.015637 4.704666 3.624969 2.437223 2.832230 9 C 3.897349 4.181958 3.799183 1.458191 2.438754 10 H 4.132471 3.694123 4.696523 1.089851 2.134155 11 H 3.948701 3.764618 4.853671 2.129145 1.090382 12 H 4.655332 5.457696 3.954129 3.441621 3.922857 13 H 4.467110 4.604086 4.250037 2.184495 3.394317 14 C 4.254055 4.866145 4.743233 3.675093 2.442091 15 H 4.816638 5.626380 5.111167 4.599679 3.451998 16 H 4.585982 4.958391 5.332858 4.045045 2.703178 17 C 4.748108 5.806974 4.331600 4.216715 3.779271 18 H 5.328375 6.453181 4.646978 4.875461 4.662031 19 H 5.178013 6.262987 4.895797 4.917559 4.218826 6 7 8 9 10 6 C 0.000000 7 C 1.487576 0.000000 8 C 2.527162 1.473607 0.000000 9 C 2.876269 2.469604 1.346718 0.000000 10 H 3.471183 3.962500 3.393885 2.184985 0.000000 11 H 2.188603 3.498888 3.922533 3.441849 2.491307 12 H 3.499407 2.188048 1.090761 2.130185 4.306661 13 H 3.963685 3.471193 2.134136 1.088948 2.459442 14 C 1.343591 2.486132 3.780468 4.218935 4.573595 15 H 2.140497 2.770161 4.218697 4.918461 5.560332 16 H 2.137001 3.486279 4.663621 4.878832 4.766113 17 C 2.485798 1.343476 2.441673 3.674771 5.304271 18 H 3.486142 2.136575 2.700912 4.042720 5.935204 19 H 2.770863 2.141169 3.452258 4.600407 6.001816 11 12 13 14 15 11 H 0.000000 12 H 5.013119 0.000000 13 H 4.305395 2.493728 0.000000 14 C 2.640322 4.658011 5.305450 0.000000 15 H 3.720201 4.922195 6.001816 1.079962 0.000000 16 H 2.441520 5.613193 5.937506 1.079595 1.800010 17 C 4.658076 2.637949 4.573196 2.941562 2.698823 18 H 5.612852 2.436397 4.763764 4.021626 3.721740 19 H 4.924156 3.717983 5.560658 2.700015 2.081750 16 17 18 19 16 H 0.000000 17 C 4.020905 0.000000 18 H 5.101030 1.080332 0.000000 19 H 3.721777 1.080079 1.801018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637965 0.6781042 0.6617097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3777698786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134156162205E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000290129 -0.000104251 -0.000301804 2 8 0.000086482 0.000012274 -0.000069824 3 8 -0.000319129 -0.000047490 -0.000201557 4 6 0.000108533 -0.000003324 0.000104250 5 6 0.000126119 0.000005764 0.000134489 6 6 0.000071866 0.000014112 0.000089511 7 6 0.000037791 0.000017301 0.000044613 8 6 -0.000002422 0.000025287 -0.000002283 9 6 0.000031344 0.000031353 0.000031359 10 1 0.000015346 -0.000002422 0.000008603 11 1 0.000019380 -0.000008767 0.000012192 12 1 -0.000008146 0.000012999 -0.000000824 13 1 0.000000659 0.000006464 0.000000132 14 6 0.000061672 0.000016915 0.000074330 15 1 -0.000003146 0.000001333 0.000007040 16 1 0.000008913 -0.000001125 0.000007292 17 6 0.000048845 0.000021418 0.000050748 18 1 0.000001428 0.000004877 0.000002480 19 1 0.000004594 -0.000002717 0.000009252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319129 RMS 0.000087590 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031813586 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25049 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.778051 0.355649 -1.257512 2 8 0 -2.799457 0.656770 -0.337426 3 8 0 -1.298688 -0.771999 -1.947997 4 6 0 -0.278919 -0.390256 2.029783 5 6 0 0.258964 0.786581 1.655765 6 6 0 1.343582 0.872730 0.662459 7 6 0 1.860504 -0.408390 0.110725 8 6 0 1.201226 -1.648177 0.557675 9 6 0 0.199564 -1.643377 1.457833 10 1 0 -1.084319 -0.449246 2.761606 11 1 0 -0.089372 1.729923 2.077286 12 1 0 1.566424 -2.576586 0.116728 13 1 0 -0.284825 -2.561274 1.787481 14 6 0 1.819081 2.071260 0.284774 15 1 0 2.609733 2.201171 -0.439305 16 1 0 1.453874 3.006771 0.680997 17 6 0 2.884624 -0.465027 -0.756966 18 1 0 3.263962 -1.389824 -1.166796 19 1 0 3.413586 0.404320 -1.118908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407304 0.000000 3 O 1.406466 2.624429 0.000000 4 C 3.689184 3.612901 4.124123 0.000000 5 C 3.580826 3.652889 4.224045 1.346904 0.000000 6 C 3.701115 4.267456 4.062167 2.469254 1.473253 7 C 3.961680 4.801108 3.788277 2.874064 2.525873 8 C 4.023222 4.703132 3.646320 2.437273 2.832262 9 C 3.908985 4.184227 3.821484 1.458213 2.438729 10 H 4.157214 3.710656 4.725514 1.089822 2.134141 11 H 3.982605 3.785109 4.891315 2.129165 1.090373 12 H 4.655325 5.451767 3.965916 3.441672 3.922878 13 H 4.473270 4.603739 4.264179 2.184506 3.394287 14 C 4.273327 4.870195 4.773874 3.675012 2.442127 15 H 4.829914 5.626268 5.137280 4.599587 3.452029 16 H 4.607777 4.964928 5.363516 4.044946 2.703189 17 C 4.760734 5.808891 4.360377 4.216583 3.779138 18 H 5.336365 6.453018 4.670092 4.875373 4.661931 19 H 5.193715 6.267084 4.927133 4.917337 4.218599 6 7 8 9 10 6 C 0.000000 7 C 1.487578 0.000000 8 C 2.527097 1.473596 0.000000 9 C 2.876142 2.469538 1.346713 0.000000 10 H 3.471129 3.962426 3.393886 2.184977 0.000000 11 H 2.188578 3.498823 3.922553 3.441854 2.491383 12 H 3.499322 2.188056 1.090755 2.130199 4.306668 13 H 3.963554 3.471146 2.134131 1.088960 2.459425 14 C 1.343584 2.486096 3.780268 4.218700 4.573551 15 H 2.140509 2.770142 4.218453 4.918191 5.560266 16 H 2.136970 3.486242 4.663431 4.878591 4.766068 17 C 2.485794 1.343472 2.441711 3.674697 5.304065 18 H 3.486141 2.136578 2.701004 4.042710 5.935029 19 H 2.770847 2.141158 3.452276 4.600283 6.001509 11 12 13 14 15 11 H 0.000000 12 H 5.013129 0.000000 13 H 4.305411 2.493746 0.000000 14 C 2.640417 4.657740 5.305178 0.000000 15 H 3.720279 4.921852 6.001493 1.079953 0.000000 16 H 2.441633 5.612926 5.937214 1.079607 1.800022 17 C 4.657837 2.638119 4.573168 2.941659 2.699090 18 H 5.612641 2.436693 4.763815 4.021671 3.721895 19 H 4.923778 3.718145 5.560583 2.700270 2.082477 16 17 18 19 16 H 0.000000 17 C 4.020966 0.000000 18 H 5.101059 1.080327 0.000000 19 H 3.721946 1.080077 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603981 0.6738031 0.6572321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0364951696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_PM6IRC.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134603845809E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. 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 16 -0.000246088 -0.000117075 -0.000266757 2 8 0.000081610 0.000010648 -0.000068314 3 8 -0.000307208 -0.000035661 -0.000178047 4 6 0.000098168 -0.000002632 0.000090603 5 6 0.000115161 0.000005395 0.000122523 6 6 0.000066279 0.000013750 0.000082591 7 6 0.000033767 0.000016810 0.000040186 8 6 -0.000005548 0.000026424 -0.000006744 9 6 0.000023418 0.000033114 0.000024029 10 1 0.000014151 -0.000002463 0.000007123 11 1 0.000018442 -0.000009586 0.000010505 12 1 -0.000008308 0.000013883 -0.000000587 13 1 0.000000167 0.000007234 -0.000000531 14 6 0.000059061 0.000017290 0.000070490 15 1 -0.000002892 0.000001412 0.000007015 16 1 0.000008648 -0.000001315 0.000006739 17 6 0.000046007 0.000021139 0.000047600 18 1 0.000001276 0.000005084 0.000002387 19 1 0.000003888 -0.000003453 0.000009188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307208 RMS 0.000079784 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035706653 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55368 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55368 2 -0.01986 -14.25049 3 -0.01981 -13.94730 4 -0.01975 -13.64410 5 -0.01970 -13.34090 6 -0.01963 -13.03769 7 -0.01957 -12.73448 8 -0.01949 -12.43127 9 -0.01942 -12.12806 10 -0.01933 -11.82485 11 -0.01924 -11.52164 12 -0.01915 -11.21843 13 -0.01905 -10.91522 14 -0.01894 -10.61202 15 -0.01883 -10.30881 16 -0.01871 -10.00561 17 -0.01858 -9.70240 18 -0.01844 -9.39920 19 -0.01829 -9.09599 20 -0.01812 -8.79277 21 -0.01795 -8.48956 22 -0.01775 -8.18634 23 -0.01755 -7.88312 24 -0.01732 -7.57990 25 -0.01707 -7.27668 26 -0.01680 -6.97346 27 -0.01650 -6.67025 28 -0.01618 -6.36705 29 -0.01582 -6.06385 30 -0.01544 -5.76065 31 -0.01501 -5.45746 32 -0.01455 -5.15427 33 -0.01405 -4.85107 34 -0.01349 -4.54787 35 -0.01289 -4.24466 36 -0.01222 -3.94145 37 -0.01150 -3.63823 38 -0.01071 -3.33501 39 -0.00985 -3.03178 40 -0.00892 -2.72855 41 -0.00791 -2.42533 42 -0.00683 -2.12212 43 -0.00570 -1.81891 44 -0.00451 -1.51571 45 -0.00331 -1.21253 46 -0.00214 -0.90937 47 -0.00109 -0.60623 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90952 53 -0.00770 1.21272 54 -0.01201 1.51592 55 -0.01676 1.81910 56 -0.02154 2.12222 57 -0.02595 2.42516 58 -0.02968 2.72773 59 -0.03264 3.02983 60 -0.03489 3.33185 61 -0.03653 3.63359 62 -0.03769 3.93478 63 -0.03853 4.23640 64 -0.03913 4.53846 65 -0.03957 4.84032 66 -0.03988 5.14200 67 -0.04011 5.44388 68 -0.04028 5.74619 69 -0.04040 6.04888 70 -0.04048 6.35150 71 -0.04052 6.65049 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.778051 0.355649 -1.257512 2 8 0 -2.799457 0.656770 -0.337426 3 8 0 -1.298688 -0.771999 -1.947997 4 6 0 -0.278919 -0.390256 2.029783 5 6 0 0.258964 0.786581 1.655765 6 6 0 1.343582 0.872730 0.662459 7 6 0 1.860504 -0.408390 0.110725 8 6 0 1.201226 -1.648177 0.557675 9 6 0 0.199564 -1.643377 1.457833 10 1 0 -1.084319 -0.449246 2.761606 11 1 0 -0.089372 1.729923 2.077286 12 1 0 1.566424 -2.576586 0.116728 13 1 0 -0.284825 -2.561274 1.787481 14 6 0 1.819081 2.071260 0.284774 15 1 0 2.609733 2.201171 -0.439305 16 1 0 1.453874 3.006771 0.680997 17 6 0 2.884624 -0.465027 -0.756966 18 1 0 3.263962 -1.389824 -1.166796 19 1 0 3.413586 0.404320 -1.118908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407304 0.000000 3 O 1.406466 2.624429 0.000000 4 C 3.689184 3.612901 4.124123 0.000000 5 C 3.580826 3.652889 4.224045 1.346904 0.000000 6 C 3.701115 4.267456 4.062167 2.469254 1.473253 7 C 3.961680 4.801108 3.788277 2.874064 2.525873 8 C 4.023222 4.703132 3.646320 2.437273 2.832262 9 C 3.908985 4.184227 3.821484 1.458213 2.438729 10 H 4.157214 3.710656 4.725514 1.089822 2.134141 11 H 3.982605 3.785109 4.891315 2.129165 1.090373 12 H 4.655325 5.451767 3.965916 3.441672 3.922878 13 H 4.473270 4.603739 4.264179 2.184506 3.394287 14 C 4.273327 4.870195 4.773874 3.675012 2.442127 15 H 4.829914 5.626268 5.137280 4.599587 3.452029 16 H 4.607777 4.964928 5.363516 4.044946 2.703189 17 C 4.760734 5.808891 4.360377 4.216583 3.779138 18 H 5.336365 6.453018 4.670092 4.875373 4.661931 19 H 5.193715 6.267084 4.927133 4.917337 4.218599 6 7 8 9 10 6 C 0.000000 7 C 1.487578 0.000000 8 C 2.527097 1.473596 0.000000 9 C 2.876142 2.469538 1.346713 0.000000 10 H 3.471129 3.962426 3.393886 2.184977 0.000000 11 H 2.188578 3.498823 3.922553 3.441854 2.491383 12 H 3.499322 2.188056 1.090755 2.130199 4.306668 13 H 3.963554 3.471146 2.134131 1.088960 2.459425 14 C 1.343584 2.486096 3.780268 4.218700 4.573551 15 H 2.140509 2.770142 4.218453 4.918191 5.560266 16 H 2.136970 3.486242 4.663431 4.878591 4.766068 17 C 2.485794 1.343472 2.441711 3.674697 5.304065 18 H 3.486141 2.136578 2.701004 4.042710 5.935029 19 H 2.770847 2.141158 3.452276 4.600283 6.001509 11 12 13 14 15 11 H 0.000000 12 H 5.013129 0.000000 13 H 4.305411 2.493746 0.000000 14 C 2.640417 4.657740 5.305178 0.000000 15 H 3.720279 4.921852 6.001493 1.079953 0.000000 16 H 2.441633 5.612926 5.937214 1.079607 1.800022 17 C 4.657837 2.638119 4.573168 2.941659 2.699090 18 H 5.612641 2.436693 4.763815 4.021671 3.721895 19 H 4.923778 3.718145 5.560583 2.700270 2.082477 16 17 18 19 16 H 0.000000 17 C 4.020966 0.000000 18 H 5.101059 1.080327 0.000000 19 H 3.721946 1.080077 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603981 0.6738031 0.6572321 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 2 1PX -0.10950 -0.28311 0.00756 0.00229 -0.00481 3 1PY -0.17141 0.26804 0.00274 -0.00185 -0.00056 4 1PZ 0.04498 0.30362 0.00668 0.00211 -0.00137 5 1D 0 0.00120 0.01813 0.00015 0.00008 -0.00011 6 1D+1 -0.08017 -0.03572 0.00150 0.00074 -0.00067 7 1D-1 0.06867 -0.02885 -0.00139 -0.00046 -0.00007 8 1D+2 -0.00220 0.05794 0.00027 -0.00029 0.00042 9 1D-2 -0.05618 0.01295 0.00090 0.00027 -0.00020 10 2 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 11 1PX 0.17785 0.13667 -0.00015 -0.00020 -0.00061 12 1PY -0.08349 -0.02116 0.00093 -0.00027 -0.00064 13 1PZ -0.16845 -0.11831 0.00397 0.00240 -0.00220 14 3 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 15 1PX -0.10938 0.04761 0.00381 0.00064 -0.00008 16 1PY 0.19120 -0.15295 -0.00329 -0.00102 -0.00083 17 1PZ 0.13998 -0.07884 -0.00004 0.00078 -0.00017 18 4 C 1S 0.00692 0.00204 0.33218 0.37223 -0.17147 19 1PX -0.00008 -0.00101 0.09144 0.03972 -0.01563 20 1PY 0.00087 0.00148 0.01930 -0.03685 -0.14314 21 1PZ -0.00360 -0.00036 -0.08296 -0.04130 0.00110 22 5 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 23 1PX -0.00165 -0.00188 0.04184 -0.10039 -0.02525 24 1PY -0.00223 0.00015 -0.09910 -0.14042 -0.01923 25 1PZ -0.00249 -0.00013 -0.05015 0.07806 0.02462 26 6 C 1S 0.00467 -0.00118 0.39663 -0.30005 -0.30264 27 1PX -0.00232 -0.00078 -0.01890 -0.12522 0.07423 28 1PY -0.00134 0.00104 -0.06325 -0.08139 -0.17602 29 1PZ -0.00016 0.00120 0.01038 0.10985 -0.07623 30 7 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 31 1PX -0.00212 0.00080 -0.04964 -0.11771 0.07128 32 1PY 0.00019 0.00026 0.01427 -0.10816 -0.17646 33 1PZ 0.00052 0.00062 0.04399 0.09262 -0.07550 34 8 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 35 1PX -0.00187 0.00047 -0.03544 -0.13769 0.02857 36 1PY 0.00173 -0.00090 0.10380 -0.04089 0.02274 37 1PZ 0.00027 0.00070 0.04344 0.11851 -0.02102 38 9 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 39 1PX -0.00053 -0.00077 0.06144 0.00039 0.09576 40 1PY 0.00246 0.00022 0.09915 0.06867 -0.05843 41 1PZ -0.00161 0.00124 -0.04481 0.00680 -0.09173 42 10 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 43 11 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 44 12 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 45 13 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 46 14 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 47 1PX -0.00081 -0.00015 -0.03606 0.01260 0.06911 48 1PY -0.00094 0.00051 -0.09951 0.10737 0.06287 49 1PZ 0.00014 0.00029 0.02735 -0.00636 -0.05985 50 15 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 51 16 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 52 17 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 53 1PX -0.00077 0.00105 -0.08189 0.07375 -0.07966 54 1PY 0.00006 -0.00002 0.00970 -0.04142 -0.04784 55 1PZ 0.00038 -0.00049 0.06994 -0.06492 0.06302 56 18 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 57 19 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 6 7 8 9 10 O O O O O Eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 1 1 S 1S 0.00017 -0.00256 0.00180 -0.51975 -0.00619 2 1PX 0.00204 -0.00318 0.00033 -0.03588 0.00051 3 1PY -0.00028 -0.00183 -0.00086 -0.05595 0.00054 4 1PZ 0.00160 -0.00139 -0.00005 0.01591 0.00031 5 1D 0 0.00025 0.00007 -0.00010 -0.00048 -0.00012 6 1D+1 0.00036 -0.00018 0.00003 -0.01392 -0.00006 7 1D-1 0.00001 0.00008 -0.00031 0.01123 0.00024 8 1D+2 -0.00028 -0.00020 0.00026 -0.00083 0.00003 9 1D-2 0.00013 0.00008 0.00008 -0.00835 -0.00013 10 2 O 1S -0.00337 0.00126 -0.00077 0.52088 0.00671 11 1PX 0.00113 -0.00115 -0.00023 -0.22326 -0.00321 12 1PY -0.00002 -0.00093 -0.00118 0.05238 0.00177 13 1PZ 0.00199 0.00032 -0.00113 0.19719 0.00171 14 3 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 15 1PX 0.00007 -0.00171 -0.00061 0.09314 0.00127 16 1PY 0.00035 -0.00077 0.00149 -0.24902 -0.00328 17 1PZ 0.00001 -0.00104 0.00088 -0.14295 -0.00219 18 4 C 1S 0.28866 0.28628 0.09335 0.00497 -0.23714 19 1PX -0.01447 -0.08451 -0.00484 0.00140 0.10142 20 1PY 0.20083 -0.20041 -0.23177 0.00135 -0.08323 21 1PZ 0.03361 0.05546 -0.01952 0.00539 -0.10208 22 5 C 1S 0.28626 -0.20877 -0.27754 0.00072 0.13999 23 1PX -0.12096 -0.11049 0.09318 0.00206 0.18283 24 1PY -0.10917 -0.06964 -0.16032 -0.00246 0.16076 25 1PZ 0.10106 0.09418 -0.09963 0.00636 -0.15241 26 6 C 1S -0.13999 -0.17032 0.22442 0.00140 0.19716 27 1PX -0.07245 0.13556 0.13184 0.00553 -0.14303 28 1PY -0.16452 0.18715 -0.24693 -0.00163 0.01681 29 1PZ 0.06085 -0.11149 -0.13752 0.00180 0.13722 30 7 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 31 1PX 0.14818 0.19094 -0.08153 -0.00016 0.07588 32 1PY 0.00424 0.05987 0.28691 -0.00076 0.17734 33 1PZ -0.12236 -0.15735 0.09434 0.00349 -0.04282 34 8 C 1S -0.28921 -0.20615 -0.27735 0.00166 -0.13960 35 1PX 0.13407 -0.10096 -0.04615 0.00396 -0.19677 36 1PY 0.08376 -0.09146 0.19357 0.00211 -0.13135 37 1PZ -0.10914 0.08154 0.06102 -0.00089 0.16203 38 9 C 1S -0.29143 0.28501 0.09427 -0.00300 0.24079 39 1PX -0.11231 -0.16551 -0.14129 0.00151 -0.00987 40 1PY 0.12539 0.01148 0.12019 0.00192 -0.16676 41 1PZ 0.11544 0.15052 0.13986 0.00248 -0.01058 42 10 H 1S 0.14094 0.19215 0.04473 0.00380 -0.19215 43 11 H 1S 0.11782 -0.08481 -0.25006 -0.00016 0.07674 44 12 H 1S -0.11844 -0.08369 -0.24873 0.00074 -0.07514 45 13 H 1S -0.14175 0.19124 0.04572 -0.00234 0.19578 46 14 C 1S -0.34467 0.29850 -0.16995 0.00171 -0.25437 47 1PX 0.02043 0.06864 0.02570 0.00227 -0.11618 48 1PY 0.02539 0.06664 -0.18536 -0.00054 -0.16898 49 1PZ -0.01621 -0.05882 -0.03448 0.00104 0.10101 50 15 H 1S -0.13709 0.20176 -0.07569 0.00103 -0.21285 51 16 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 52 17 C 1S 0.34863 0.29473 -0.16872 -0.00547 0.25676 53 1PX -0.02705 0.07858 -0.10022 -0.00288 0.17407 54 1PY -0.00894 0.04625 0.12617 -0.00011 0.05072 55 1PZ 0.02288 -0.06291 0.09611 0.00368 -0.13949 56 18 H 1S 0.15419 0.14294 -0.18506 -0.00397 0.16677 57 19 H 1S 0.13945 0.19964 -0.07477 -0.00418 0.21404 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 2 1PX 0.00373 -0.00159 -0.00122 0.38140 0.29555 3 1PY -0.00159 0.00025 0.00258 -0.12065 0.45048 4 1PZ 0.00349 -0.00120 -0.00211 0.46230 -0.12928 5 1D 0 -0.00022 0.00017 0.00004 0.01331 0.02692 6 1D+1 0.00015 -0.00005 -0.00006 -0.01328 -0.04222 7 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06599 8 1D+2 0.00017 -0.00015 0.00000 -0.02308 0.01773 9 1D-2 -0.00027 0.00007 -0.00023 -0.01833 -0.08491 10 2 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09031 11 1PX -0.00093 0.00084 -0.00030 0.34553 0.13260 12 1PY -0.00022 0.00027 0.00321 -0.10873 0.55306 13 1PZ 0.00213 -0.00032 -0.00220 0.41971 0.03247 14 3 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 15 1PX 0.00324 -0.00162 -0.00080 0.34466 0.40878 16 1PY -0.00122 0.00031 0.00053 -0.10886 0.29339 17 1PZ 0.00278 -0.00081 -0.00301 0.41739 -0.26374 18 4 C 1S -0.03361 -0.03026 -0.18690 -0.00739 0.00091 19 1PX 0.27932 -0.02758 0.12183 -0.03635 -0.00774 20 1PY 0.06144 0.31927 0.00106 0.00181 -0.00204 21 1PZ -0.24969 0.06102 -0.10803 -0.03190 -0.00228 22 5 C 1S -0.00725 0.07383 0.17530 -0.00505 -0.00288 23 1PX 0.05108 -0.21840 -0.04893 -0.03366 -0.00980 24 1PY -0.27720 -0.05444 0.20288 0.00897 0.00295 25 1PZ -0.07511 0.20074 0.07261 -0.03635 -0.00955 26 6 C 1S -0.09830 -0.02406 -0.20859 -0.00382 -0.00134 27 1PX -0.06171 0.20342 -0.06407 -0.02840 -0.01179 28 1PY -0.14875 -0.13474 -0.14957 -0.00150 -0.00162 29 1PZ 0.04412 -0.19015 0.06470 -0.03203 -0.01454 30 7 C 1S -0.09894 -0.02677 0.21168 0.00016 -0.00052 31 1PX -0.12214 0.02321 0.13610 -0.02367 -0.01169 32 1PY 0.00901 0.30762 0.01171 0.00349 0.00069 33 1PZ 0.10904 0.00393 -0.10246 -0.02662 -0.00684 34 8 C 1S -0.01011 0.07411 -0.17518 -0.00335 0.00070 35 1PX -0.13776 -0.15711 -0.08742 -0.02174 -0.00252 36 1PY 0.20719 -0.23015 0.16989 0.00196 0.00194 37 1PZ 0.14578 0.11091 0.10414 -0.02814 -0.00461 38 9 C 1S -0.03163 -0.02917 0.18751 -0.00139 0.00053 39 1PX 0.18930 0.17405 -0.06873 -0.02932 -0.00313 40 1PY 0.29362 -0.20951 -0.14491 -0.00412 0.00000 41 1PZ -0.13920 -0.18119 0.04864 -0.02621 -0.00098 42 10 H 1S -0.26430 0.01206 -0.20526 0.00154 0.00327 43 11 H 1S -0.18579 0.09413 0.24334 0.00203 0.00086 44 12 H 1S -0.18507 0.09309 -0.24115 0.00065 0.00003 45 13 H 1S -0.26063 0.01274 0.20891 0.00597 0.00075 46 14 C 1S 0.08722 -0.03369 0.03056 -0.00077 -0.00084 47 1PX 0.13781 0.22281 0.08656 -0.01319 -0.00595 48 1PY 0.21528 -0.16016 0.35073 0.00466 0.00118 49 1PZ -0.11782 -0.21230 -0.05457 -0.01967 -0.01055 50 15 H 1S 0.18633 0.17910 0.10966 0.00259 0.00181 51 16 H 1S 0.10293 -0.20207 0.19342 0.00080 -0.00065 52 17 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 53 1PX 0.21288 0.02580 -0.26359 -0.01179 -0.00103 54 1PY 0.05424 0.34050 0.08537 0.00237 0.00049 55 1PZ -0.17223 0.00741 0.23511 -0.01475 -0.00868 56 18 H 1S 0.10124 -0.19753 -0.19394 -0.00033 0.00178 57 19 H 1S 0.18692 0.17795 -0.10879 0.00084 0.00211 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 1 1 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 2 1PX 0.20906 -0.00202 0.00745 0.00388 0.03815 3 1PY -0.20511 -0.00043 0.00095 0.00087 -0.00216 4 1PZ -0.22644 0.00297 0.00241 0.00306 0.03812 5 1D 0 -0.01331 0.00043 0.00028 0.00040 0.00345 6 1D+1 0.02636 -0.00025 -0.00051 -0.00057 -0.00750 7 1D-1 0.02062 -0.00006 0.00059 0.00015 0.00238 8 1D+2 -0.04252 -0.00033 -0.00053 -0.00017 -0.00357 9 1D-2 -0.00867 0.00034 -0.00130 -0.00057 -0.00762 10 2 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 11 1PX -0.43432 0.00598 0.00258 0.00477 0.05727 12 1PY 0.01770 -0.00188 0.00448 0.00082 0.00500 13 1PZ 0.36172 0.00092 0.00667 0.00404 0.04617 14 3 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 15 1PX -0.12130 -0.00113 0.00642 0.00464 0.04638 16 1PY 0.49919 -0.00409 0.00496 0.00082 0.00771 17 1PZ 0.23152 0.00038 0.00441 0.00246 0.04352 18 4 C 1S -0.00053 -0.02784 0.04833 0.06524 0.00110 19 1PX -0.00130 -0.19522 0.21768 -0.08337 0.24043 20 1PY -0.00022 -0.13361 0.08593 -0.04528 -0.02719 21 1PZ 0.00530 0.17923 -0.19557 0.10032 0.25145 22 5 C 1S 0.00122 -0.06482 -0.02247 -0.07457 0.00401 23 1PX 0.00192 -0.12728 -0.12052 0.11242 0.25082 24 1PY 0.00411 0.40381 -0.16578 -0.04963 -0.03197 25 1PZ 0.00402 0.17184 0.08660 -0.07829 0.26160 26 6 C 1S -0.00046 -0.04765 -0.05655 -0.00736 0.00835 27 1PX -0.00074 0.11739 0.11858 -0.08321 0.28137 28 1PY -0.00123 0.11428 0.35906 -0.04120 -0.01776 29 1PZ 0.00002 -0.08760 -0.09015 0.11945 0.30593 30 7 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00805 31 1PX -0.00359 -0.11356 0.29794 0.10701 0.26602 32 1PY 0.00000 -0.07418 -0.04417 0.11505 -0.03156 33 1PZ -0.00030 0.10156 -0.25720 -0.03707 0.30984 34 8 C 1S 0.00018 0.06316 -0.02873 0.07134 -0.00298 35 1PX -0.00139 -0.16768 -0.15167 -0.02319 0.23771 36 1PY 0.00241 0.37496 -0.06205 -0.14587 -0.03745 37 1PZ -0.00009 0.20321 0.13238 0.03346 0.25817 38 9 C 1S -0.00010 0.03129 0.05041 -0.06555 -0.00016 39 1PX 0.00033 0.20540 0.15885 0.10399 0.22598 40 1PY -0.00164 0.18815 0.19944 0.07405 -0.02903 41 1PZ -0.00061 -0.15169 -0.12162 -0.05717 0.26073 42 10 H 1S 0.00321 0.18160 -0.19463 0.13582 -0.00451 43 11 H 1S 0.00361 0.29561 -0.06805 -0.11003 -0.00324 44 12 H 1S -0.00185 -0.29789 -0.05691 0.10363 0.00475 45 13 H 1S 0.00072 -0.19683 -0.17745 -0.13183 0.00222 46 14 C 1S -0.00027 -0.02185 0.02464 -0.03785 0.00463 47 1PX -0.00017 -0.08490 -0.17117 -0.26349 0.21115 48 1PY 0.00182 -0.10668 -0.27054 0.30110 -0.03428 49 1PZ -0.00012 0.08192 0.14282 0.29103 0.17006 50 15 H 1S 0.00011 -0.10129 -0.18121 -0.25274 0.02736 51 16 H 1S 0.00104 -0.02723 -0.08254 0.31001 -0.02628 52 17 C 1S 0.00021 0.02316 0.02211 0.03794 -0.00500 53 1PX 0.00084 0.10851 -0.27359 -0.02274 0.16570 54 1PY 0.00051 0.05009 -0.06685 0.47257 -0.05949 55 1PZ -0.00270 -0.07883 0.22307 0.09162 0.19865 56 18 H 1S 0.00069 0.02137 -0.08294 -0.30233 0.02259 57 19 H 1S 0.00136 0.09460 -0.18900 0.24259 -0.02472 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 S 1S 0.00018 0.00074 -0.00035 -0.00008 -0.00041 2 1PX -0.00025 -0.00040 0.00044 -0.04318 -0.00004 3 1PY 0.00082 0.00075 0.00068 0.03836 -0.00086 4 1PZ 0.00001 -0.00096 0.00336 0.04494 -0.00013 5 1D 0 0.00059 0.00200 -0.17032 -0.04410 0.00158 6 1D+1 -0.00023 0.00024 0.01320 0.09396 -0.00076 7 1D-1 0.00018 0.00026 -0.05830 0.07926 0.00027 8 1D+2 0.00001 -0.00016 0.04701 -0.15583 0.00019 9 1D-2 0.00020 0.00174 -0.09653 -0.03259 0.00071 10 2 O 1S -0.00057 -0.00008 -0.00018 0.00235 0.00000 11 1PX 0.00260 0.00272 -0.42513 0.11231 0.00377 12 1PY -0.00035 -0.00334 0.15945 0.67070 -0.00396 13 1PZ 0.00120 0.00509 -0.51886 0.11232 0.00385 14 3 O 1S 0.00054 0.00029 0.00048 -0.00315 -0.00030 15 1PX -0.00049 -0.00543 0.41392 -0.53686 -0.00098 16 1PY -0.00005 0.00132 -0.14594 -0.26871 0.00256 17 1PZ -0.00216 -0.00891 0.53469 0.34131 -0.00493 18 4 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 19 1PX -0.11482 -0.20628 0.01054 -0.00492 0.14285 20 1PY 0.34302 -0.14901 -0.00353 -0.00085 -0.21579 21 1PZ 0.14663 0.15446 0.01871 -0.00605 -0.13665 22 5 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 23 1PX -0.08311 0.23192 0.01712 -0.00577 -0.15070 24 1PY -0.23793 0.12900 0.00194 0.00058 0.19369 25 1PZ 0.05620 -0.22043 0.01764 -0.00680 0.19269 26 6 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 27 1PX 0.07975 -0.20025 0.00545 -0.00054 0.21862 28 1PY -0.14481 -0.13144 -0.00336 -0.00186 -0.25643 29 1PZ -0.08383 0.16407 0.00651 -0.00155 -0.18801 30 7 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 31 1PX -0.05216 0.19065 -0.00674 0.00372 -0.05566 32 1PY 0.16193 0.15690 0.00582 0.00163 0.38113 33 1PZ 0.06485 -0.15722 -0.01197 0.00501 0.05333 34 8 C 1S -0.07210 -0.02077 -0.00156 0.00008 -0.02781 35 1PX -0.18417 -0.22357 -0.01359 0.00155 0.00438 36 1PY 0.04432 -0.20922 -0.00251 -0.00223 -0.31046 37 1PZ 0.17499 0.16103 -0.00866 0.00102 -0.07150 38 9 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 39 1PX 0.13765 0.19595 -0.00034 -0.00168 -0.05980 40 1PY -0.33188 0.14169 0.00256 0.00180 0.27986 41 1PZ -0.15611 -0.17830 -0.00578 -0.00132 0.06676 42 10 H 1S 0.11636 0.23858 0.00388 -0.00014 -0.14965 43 11 H 1S -0.15496 -0.02917 0.00201 -0.00002 0.24099 44 12 H 1S -0.16554 0.02068 0.00094 0.00163 0.24517 45 13 H 1S 0.12413 -0.23453 -0.00337 -0.00112 -0.15301 46 14 C 1S 0.02930 -0.03681 -0.00057 -0.00016 -0.02535 47 1PX -0.18849 0.20954 0.00595 -0.00077 -0.06797 48 1PY 0.17645 0.09375 0.00201 0.00121 0.15971 49 1PZ 0.18252 -0.20119 0.00416 -0.00084 0.09700 50 15 H 1S -0.18188 0.20569 0.00090 -0.00012 -0.11057 51 16 H 1S 0.22764 -0.07359 0.00078 0.00079 0.16235 52 17 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 53 1PX 0.01486 -0.18853 -0.00934 0.00358 0.04076 54 1PY -0.33373 -0.20839 -0.00329 -0.00172 -0.18434 55 1PZ -0.03933 0.12903 -0.00730 0.00372 -0.07593 56 18 H 1S 0.24261 0.07343 0.00234 0.00102 0.16598 57 19 H 1S -0.18862 -0.20877 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orbital populations: 1 1 1 S 1S 1.90101 2 1PX 0.79690 3 1PY 0.85336 4 1PZ 0.76959 5 1D 0 0.06586 6 1D+1 0.14425 7 1D-1 0.13705 8 1D+2 0.06528 9 1D-2 0.12215 10 2 O 1S 1.86953 11 1PX 1.55156 12 1PY 1.62397 13 1PZ 1.53173 14 3 O 1S 1.86942 15 1PX 1.57195 16 1PY 1.59304 17 1PZ 1.53422 18 4 C 1S 1.10906 19 1PX 1.02452 20 1PY 0.97111 21 1PZ 1.01749 22 5 C 1S 1.11421 23 1PX 1.00763 24 1PY 1.05428 25 1PZ 1.01903 26 6 C 1S 1.09018 27 1PX 0.94946 28 1PY 0.95186 29 1PZ 0.94756 30 7 C 1S 1.09009 31 1PX 0.95822 32 1PY 0.94815 33 1PZ 0.95770 34 8 C 1S 1.11449 35 1PX 0.99375 36 1PY 1.04312 37 1PZ 0.99893 38 9 C 1S 1.10790 39 1PX 1.00827 40 1PY 1.03889 41 1PZ 1.00231 42 10 H 1S 0.84924 43 11 H 1S 0.84424 44 12 H 1S 0.84634 45 13 H 1S 0.84865 46 14 C 1S 1.12377 47 1PX 1.09461 48 1PY 1.06266 49 1PZ 1.09394 50 15 H 1S 0.84090 51 16 H 1S 0.84238 52 17 C 1S 1.12461 53 1PX 1.03761 54 1PY 1.15296 55 1PZ 1.03422 56 18 H 1S 0.84178 57 19 H 1S 0.84301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.576789 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.568624 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122176 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.939056 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.954156 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150295 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849237 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848654 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.374977 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842379 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.349396 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841784 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843014 Mulliken charges: 1 1 S 1.144542 2 O -0.576789 3 O -0.568624 4 C -0.122176 5 C -0.195162 6 C 0.060944 7 C 0.045844 8 C -0.150295 9 C -0.157361 10 H 0.150763 11 H 0.155764 12 H 0.153656 13 H 0.151346 14 C -0.374977 15 H 0.159097 16 H 0.157621 17 C -0.349396 18 H 0.158216 19 H 0.156986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144542 2 O -0.576789 3 O -0.568624 4 C 0.028587 5 C -0.039398 6 C 0.060944 7 C 0.045844 8 C 0.003361 9 C -0.006015 14 C -0.058259 17 C -0.034193 APT charges: 1 1 S 1.144542 2 O -0.576789 3 O -0.568624 4 C -0.122176 5 C -0.195162 6 C 0.060944 7 C 0.045844 8 C -0.150295 9 C -0.157361 10 H 0.150763 11 H 0.155764 12 H 0.153656 13 H 0.151346 14 C -0.374977 15 H 0.159097 16 H 0.157621 17 C -0.349396 18 H 0.158216 19 H 0.156986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144542 2 O -0.576789 3 O -0.568624 4 C 0.028587 5 C -0.039398 6 C 0.060944 7 C 0.045844 8 C 0.003361 9 C -0.006015 14 C -0.058259 17 C -0.034193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0533 Y= 0.8415 Z= -0.3466 Tot= 1.3920 N-N= 3.270364951696D+02 E-N=-5.827050207612D+02 KE=-3.416340383539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119735 -0.875587 3 O -1.090491 -1.103849 4 O -1.013457 -1.021475 5 O -0.990742 -1.004165 6 O -0.903177 -0.910127 7 O -0.836601 -0.853448 8 O -0.767621 -0.773436 9 O -0.737152 -0.586228 10 O -0.720253 -0.732816 11 O -0.628630 -0.625178 12 O -0.606108 -0.578032 13 O -0.592474 -0.609937 14 O -0.561293 -0.382103 15 O -0.545649 -0.372390 16 O -0.541875 -0.361594 17 O -0.527693 -0.528167 18 O -0.524697 -0.497967 19 O -0.507595 -0.526198 20 O -0.493173 -0.492384 21 O -0.487289 -0.488951 22 O -0.448781 -0.444169 23 O -0.441591 -0.269021 24 O -0.440837 -0.265278 25 O -0.427028 -0.440968 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353096 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116573 32 V 0.015372 -0.078970 33 V 0.037404 -0.274233 34 V 0.038055 -0.270521 35 V 0.093559 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153120 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206988 43 V 0.198618 -0.221783 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235454 47 V 0.219284 -0.235837 48 V 0.222206 -0.249781 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233068 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312101 -0.115232 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416340383539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.864 -4.330 93.117 -49.891 11.141 61.117 This type of calculation cannot be archived. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 5 minutes 47.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 15:33:35 2016.